Entering Gaussian System, Link 0=g16 Input=MITSIRN≡2S-2.gjf Output=MITSIRN≡2S-2.log Initial command: /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe "/rds/general/user/rzepa/ephemeral/1815213.pbs-7/Gau-423236.inp" -scrdir="/rds/general/user/rzepa/ephemeral/1815213.pbs-7/" Entering Link 1 = /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe PID= 423237. 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 28-Feb-2026 ****************************************** %Chk=checkpoint.chk %NProcShared=128 Will use up to 128 processors via shared memory. %Mem=460800MB ---------------------------------------------------------------------- # opt(calcfc,cartesian) freq scrf=(cpcm,solvent=dichloromethane) def2t zvpp mn15l ---------------------------------------------------------------------- 1/10=4,18=10,26=3,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=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=9/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1/1,2,3,16; 1/10=4,18=10,26=3/3(2); 2/29=1/2; 99/12=1/99; 2/29=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=2105,71=1,72=9,74=-72/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=9/2; 7/7=1/1,2,3,16; 1/18=10,26=3/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1,12=1/99; ------ MITSIR ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ti 0.00161 0.91361 -0.00644 S 0.14887 2.07587 -2.17728 S -1.14293 3.24787 -1.12692 S -0.00588 4.55941 -0.00766 S 1.12855 3.23191 1.10436 S -0.16545 2.07186 2.16382 P 2.89629 -0.84307 -0.02545 P -2.88736 -0.85888 0.02584 N 1.51604 -0.08013 0.04535 N -1.50384 -0.10192 -0.06135 C 3.48682 -1.09767 1.75693 C 3.96517 0.26601 2.31363 H 4.15935 0.13041 3.3919 H 3.18054 1.03567 2.20259 H 4.89557 0.62277 1.85388 C 4.61788 -2.12895 1.94278 H 4.94704 -2.08135 2.99651 H 5.49417 -1.92377 1.31027 H 4.28364 -3.1586 1.75171 C 2.29007 -1.4766 2.66815 H 2.67106 -1.48648 3.70509 H 1.8589 -2.46406 2.46664 H 1.4935 -0.71865 2.60082 C 2.64097 -2.50919 -0.89893 C 1.83472 -3.41291 0.06245 H 1.4938 -4.2972 -0.50441 H 0.9469 -2.88838 0.44876 H 2.43722 -3.77405 0.90648 C 1.74073 -2.31268 -2.14835 H 1.30445 -3.29537 -2.40384 H 2.29498 -1.9643 -3.02702 H 0.91246 -1.61382 -1.94719 C 3.91699 -3.26625 -1.31678 H 3.60664 -4.25156 -1.71028 H 4.60393 -3.44643 -0.47625 H 4.46948 -2.75469 -2.1175 C 4.1442 0.19193 -1.00175 C 5.61752 -0.23102 -0.82596 H 6.22132 0.34286 -1.552 H 5.7832 -1.30015 -1.02689 H 6.00579 -0.00238 0.17657 C 3.98884 1.69605 -0.66137 H 4.76255 2.23308 -1.23934 H 4.12125 1.94958 0.39545 H 3.00269 2.06123 -0.98341 C 3.7916 0.11202 -2.50635 H 4.37068 0.89971 -3.01986 H 2.719 0.31172 -2.6795 H 4.06612 -0.84791 -2.96288 C -2.96979 -1.81557 1.66214 C -1.59743 -2.4624 1.9777 H -1.64875 -2.84273 3.0134 H -0.78494 -1.71798 1.92353 H -1.34849 -3.31136 1.33048 C -4.07224 -2.89052 1.74614 H -4.08654 -3.27789 2.78113 H -3.88256 -3.7436 1.08007 H -5.07431 -2.49298 1.52687 C -3.20207 -0.79953 2.8049 H -3.03551 -1.32814 3.75928 H -4.22808 -0.41022 2.82198 H -2.49016 0.04243 2.7493 C -2.99618 -2.04335 -1.45001 C -4.39879 -2.59682 -1.76981 H -4.28301 -3.36957 -2.55125 H -5.0774 -1.8292 -2.16742 H -4.87799 -3.07216 -0.90046 C -2.41049 -1.36247 -2.71419 H -2.38304 -2.13038 -3.50785 H -1.3814 -1.0153 -2.53188 H -2.99964 -0.51908 -3.09016 C -2.05233 -3.24036 -1.18241 H -1.95799 -3.80834 -2.12508 H -2.43628 -3.93019 -0.4195 H -1.04774 -2.89566 -0.89445 C -4.29215 0.41631 -0.0454 C -3.98375 1.62175 0.88049 H -4.67927 2.43113 0.59568 H -2.95607 1.9871 0.74447 H -4.14935 1.41448 1.94318 C -5.70201 -0.11031 0.29179 H -6.41968 0.70591 0.09102 H -5.80395 -0.37904 1.35327 H -6.00234 -0.97431 -0.31817 C -4.31422 1.00722 -1.47623 H -4.99325 1.87705 -1.46841 H -4.69596 0.3003 -2.22407 H -3.31219 1.35715 -1.78193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 274 maximum allowed number of steps= 528. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.001606 0.913612 -0.006443 2 16 0 0.148874 2.075874 -2.177281 3 16 0 -1.142932 3.247869 -1.126923 4 16 0 -0.005875 4.559406 -0.007659 5 16 0 1.128555 3.231912 1.104362 6 16 0 -0.165454 2.071863 2.163820 7 15 0 2.896289 -0.843074 -0.025449 8 15 0 -2.887361 -0.858882 0.025835 9 7 0 1.516035 -0.080131 0.045348 10 7 0 -1.503835 -0.101923 -0.061346 11 6 0 3.486821 -1.097670 1.756932 12 6 0 3.965165 0.266007 2.313634 13 1 0 4.159354 0.130408 3.391902 14 1 0 3.180537 1.035667 2.202588 15 1 0 4.895572 0.622770 1.853877 16 6 0 4.617884 -2.128948 1.942779 17 1 0 4.947039 -2.081354 2.996505 18 1 0 5.494165 -1.923771 1.310274 19 1 0 4.283642 -3.158604 1.751706 20 6 0 2.290074 -1.476600 2.668154 21 1 0 2.671064 -1.486484 3.705085 22 1 0 1.858896 -2.464057 2.466635 23 1 0 1.493501 -0.718649 2.600815 24 6 0 2.640974 -2.509191 -0.898928 25 6 0 1.834715 -3.412907 0.062446 26 1 0 1.493799 -4.297202 -0.504414 27 1 0 0.946901 -2.888378 0.448757 28 1 0 2.437224 -3.774045 0.906479 29 6 0 1.740726 -2.312684 -2.148346 30 1 0 1.304448 -3.295365 -2.403837 31 1 0 2.294980 -1.964297 -3.027024 32 1 0 0.912459 -1.613821 -1.947192 33 6 0 3.916992 -3.266251 -1.316778 34 1 0 3.606637 -4.251564 -1.710281 35 1 0 4.603934 -3.446427 -0.476247 36 1 0 4.469482 -2.754687 -2.117503 37 6 0 4.144204 0.191933 -1.001745 38 6 0 5.617515 -0.231024 -0.825959 39 1 0 6.221319 0.342864 -1.551996 40 1 0 5.783201 -1.300148 -1.026885 41 1 0 6.005790 -0.002375 0.176571 42 6 0 3.988837 1.696053 -0.661373 43 1 0 4.762551 2.233084 -1.239340 44 1 0 4.121255 1.949580 0.395445 45 1 0 3.002685 2.061235 -0.983408 46 6 0 3.791598 0.112017 -2.506349 47 1 0 4.370679 0.899709 -3.019860 48 1 0 2.718995 0.311721 -2.679501 49 1 0 4.066123 -0.847910 -2.962883 50 6 0 -2.969792 -1.815570 1.662139 51 6 0 -1.597433 -2.462395 1.977702 52 1 0 -1.648751 -2.842728 3.013402 53 1 0 -0.784935 -1.717976 1.923533 54 1 0 -1.348494 -3.311359 1.330476 55 6 0 -4.072236 -2.890523 1.746140 56 1 0 -4.086537 -3.277891 2.781128 57 1 0 -3.882558 -3.743601 1.080073 58 1 0 -5.074314 -2.492984 1.526874 59 6 0 -3.202073 -0.799525 2.804903 60 1 0 -3.035509 -1.328137 3.759279 61 1 0 -4.228081 -0.410215 2.821982 62 1 0 -2.490157 0.042425 2.749299 63 6 0 -2.996182 -2.043352 -1.450009 64 6 0 -4.398794 -2.596820 -1.769806 65 1 0 -4.283013 -3.369574 -2.551253 66 1 0 -5.077402 -1.829199 -2.167419 67 1 0 -4.877991 -3.072161 -0.900456 68 6 0 -2.410488 -1.362465 -2.714194 69 1 0 -2.383040 -2.130376 -3.507849 70 1 0 -1.381401 -1.015299 -2.531876 71 1 0 -2.999643 -0.519075 -3.090155 72 6 0 -2.052325 -3.240363 -1.182405 73 1 0 -1.957989 -3.808337 -2.125078 74 1 0 -2.436275 -3.930192 -0.419501 75 1 0 -1.047741 -2.895656 -0.894453 76 6 0 -4.292150 0.416309 -0.045401 77 6 0 -3.983753 1.621753 0.880494 78 1 0 -4.679265 2.431130 0.595681 79 1 0 -2.956070 1.987095 0.744473 80 1 0 -4.149346 1.414475 1.943183 81 6 0 -5.702011 -0.110311 0.291788 82 1 0 -6.419677 0.705905 0.091024 83 1 0 -5.803950 -0.379043 1.353265 84 1 0 -6.002338 -0.974305 -0.318171 85 6 0 -4.314216 1.007220 -1.476227 86 1 0 -4.993249 1.877052 -1.468408 87 1 0 -4.695957 0.300300 -2.224069 88 1 0 -3.312187 1.357147 -1.781934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1119816 0.0739632 0.0598986 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6853.0719770480 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 88. 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= 263901 NPrTT= 697828 LenC2= 204303 LenP2D= 378220. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 3.04D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 ExpMin= 3.27D-02 ExpMax= 2.12D+05 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Inv3: Mode=1 IEnd= 64033200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3923 2538. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2336 870. EnCoef did 1 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.02631 SCF Done: E(RMN15L) = -4579.02245387 A.U. after 18 cycles NFock= 18 Conv=0.53D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1920 NBasis= 1920 NAE= 172 NBE= 172 NFC= 0 NFV= 0 NROrb= 1920 NOA= 172 NOB= 172 NVA= 1748 NVB= 1748 **** Warning!!: The largest alpha MO coefficient is 0.17472669D+02 PrsmSu: requested number of processors reduced to: 94 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204303 LenP2D= 378220. LDataN: DoStor=T MaxTD1= 9 Len= 602 Number of processors reduced to 9 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 45 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3507 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3507 FMM=T I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 267 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 263 vectors produced by pass 0 Test12= 3.01D-13 1.00D-09 XBig12= 3.33D-01 2.12D-01. AX will form 90 AO Fock derivatives at one time. 261 vectors produced by pass 1 Test12= 3.01D-13 1.00D-09 XBig12= 1.20D-01 5.91D-02. 261 vectors produced by pass 2 Test12= 3.01D-13 1.00D-09 XBig12= 2.28D-03 7.57D-03. 261 vectors produced by pass 3 Test12= 3.01D-13 1.00D-09 XBig12= 2.40D-05 4.51D-04. 261 vectors produced by pass 4 Test12= 3.01D-13 1.00D-09 XBig12= 8.95D-08 1.91D-05. 256 vectors produced by pass 5 Test12= 3.01D-13 1.00D-09 XBig12= 2.97D-10 1.19D-06. 51 vectors produced by pass 6 Test12= 3.01D-13 1.00D-09 XBig12= 9.82D-13 5.00D-08. 5 vectors produced by pass 7 Test12= 3.01D-13 1.00D-09 XBig12= 2.21D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 1619 with 267 vectors. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -178.50989 -88.63824 -88.63800 -88.62935 -88.57647 Alpha occ. eigenvalues -- -88.57630 -76.87056 -76.87048 -19.78538 -16.57221 Alpha occ. eigenvalues -- -16.57203 -16.56991 -14.19293 -14.19275 -10.17216 Alpha occ. eigenvalues -- -10.17201 -10.17186 -10.17181 -10.17010 -10.16999 Alpha occ. eigenvalues -- -10.13767 -10.13744 -10.13737 -10.13712 -10.13677 Alpha occ. eigenvalues -- -10.13596 -10.13511 -10.13511 -10.13464 -10.13458 Alpha occ. eigenvalues -- -10.13446 -10.13353 -10.13116 -10.13067 -10.12923 Alpha occ. eigenvalues -- -10.12888 -10.12620 -10.12471 -7.97038 -7.97023 Alpha occ. eigenvalues -- -7.96294 -7.91287 -7.91272 -6.60580 -6.60577 Alpha occ. eigenvalues -- -5.91158 -5.91142 -5.90619 -5.90603 -5.90406 Alpha occ. eigenvalues -- -5.89949 -5.89935 -5.89920 -5.89114 -5.85502 Alpha occ. eigenvalues -- -5.85485 -5.84479 -5.84466 -5.84406 -5.84391 Alpha occ. eigenvalues -- -4.72794 -4.72793 -4.72789 -4.72784 -4.72718 Alpha occ. eigenvalues -- -4.72714 -2.37636 -1.48265 -1.48139 -1.47754 Alpha occ. eigenvalues -- -0.85038 -0.84911 -0.82678 -0.81177 -0.81124 Alpha occ. eigenvalues -- -0.81047 -0.80986 -0.78582 -0.78292 -0.76685 Alpha occ. eigenvalues -- -0.69179 -0.69044 -0.69038 -0.68698 -0.68592 Alpha occ. eigenvalues -- -0.68539 -0.68502 -0.68137 -0.68011 -0.67890 Alpha occ. eigenvalues -- -0.67859 -0.66911 -0.66883 -0.61057 -0.60824 Alpha occ. eigenvalues -- -0.60444 -0.54902 -0.54772 -0.54751 -0.54625 Alpha occ. eigenvalues -- -0.53461 -0.49609 -0.49365 -0.45594 -0.45484 Alpha occ. eigenvalues -- -0.45424 -0.45318 -0.43471 -0.43282 -0.43187 Alpha occ. eigenvalues -- -0.43081 -0.42918 -0.42802 -0.41588 -0.41489 Alpha occ. eigenvalues -- -0.41294 -0.41208 -0.41169 -0.41055 -0.40930 Alpha occ. eigenvalues -- -0.40396 -0.39840 -0.38693 -0.38109 -0.38002 Alpha occ. eigenvalues -- -0.37491 -0.37364 -0.37301 -0.37210 -0.36797 Alpha occ. eigenvalues -- -0.36383 -0.36287 -0.36130 -0.36085 -0.35451 Alpha occ. eigenvalues -- -0.35277 -0.35223 -0.34799 -0.34692 -0.34588 Alpha occ. eigenvalues -- -0.34494 -0.34402 -0.34344 -0.34266 -0.34051 Alpha occ. eigenvalues -- -0.33151 -0.32983 -0.32911 -0.32772 -0.32403 Alpha occ. eigenvalues -- -0.31887 -0.31678 -0.31463 -0.31395 -0.31284 Alpha occ. eigenvalues -- -0.31129 -0.30922 -0.29620 -0.29561 -0.29290 Alpha occ. eigenvalues -- -0.29249 -0.29143 -0.28811 -0.25084 -0.24751 Alpha occ. eigenvalues -- -0.24061 -0.23519 -0.22496 -0.21796 -0.21439 Alpha occ. eigenvalues -- -0.21401 -0.19426 Alpha virt. eigenvalues -- -0.07072 -0.06971 -0.05459 -0.04441 -0.04155 Alpha virt. eigenvalues -- -0.03302 -0.02064 -0.01715 -0.00404 0.01047 Alpha virt. eigenvalues -- 0.01845 0.02106 0.02676 0.03429 0.03853 Alpha virt. eigenvalues -- 0.04304 0.04762 0.04827 0.04994 0.05373 Alpha virt. eigenvalues -- 0.05408 0.05632 0.05716 0.05834 0.05938 Alpha virt. eigenvalues -- 0.06230 0.06449 0.06557 0.06623 0.06866 Alpha virt. eigenvalues -- 0.07061 0.07264 0.07338 0.07575 0.07981 Alpha virt. eigenvalues -- 0.08299 0.08548 0.08864 0.09397 0.09585 Alpha virt. eigenvalues -- 0.09861 0.10505 0.10780 0.11035 0.11173 Alpha virt. eigenvalues -- 0.11301 0.11665 0.11864 0.12078 0.12218 Alpha virt. eigenvalues -- 0.12404 0.12607 0.12864 0.13103 0.13327 Alpha virt. eigenvalues -- 0.13618 0.13789 0.14078 0.14323 0.14459 Alpha virt. eigenvalues -- 0.14512 0.14916 0.14973 0.15112 0.15467 Alpha virt. eigenvalues -- 0.15685 0.15876 0.16087 0.16234 0.16660 Alpha virt. eigenvalues -- 0.16780 0.16964 0.17182 0.17441 0.17558 Alpha virt. eigenvalues -- 0.17643 0.17754 0.18184 0.18296 0.18348 Alpha virt. eigenvalues -- 0.18635 0.18908 0.19161 0.19237 0.19352 Alpha virt. eigenvalues -- 0.19648 0.19977 0.20162 0.20669 0.20735 Alpha virt. eigenvalues -- 0.21279 0.21553 0.21608 0.21952 0.22061 Alpha virt. eigenvalues -- 0.22196 0.22696 0.22970 0.23303 0.23586 Alpha virt. eigenvalues -- 0.23755 0.24100 0.24637 0.24994 0.25109 Alpha virt. eigenvalues -- 0.25443 0.25771 0.25971 0.26161 0.26306 Alpha virt. eigenvalues -- 0.26566 0.26784 0.27174 0.27412 0.27569 Alpha virt. eigenvalues -- 0.27660 0.28240 0.28410 0.28484 0.28880 Alpha virt. eigenvalues -- 0.29261 0.29374 0.29789 0.29986 0.30212 Alpha virt. eigenvalues -- 0.30297 0.30664 0.30902 0.31368 0.31481 Alpha virt. eigenvalues -- 0.31664 0.31957 0.32242 0.32700 0.32823 Alpha virt. eigenvalues -- 0.33380 0.33694 0.33865 0.34455 0.34710 Alpha virt. eigenvalues -- 0.35184 0.35371 0.35630 0.35823 0.36643 Alpha virt. eigenvalues -- 0.36929 0.37237 0.37320 0.37681 0.37821 Alpha virt. eigenvalues -- 0.38018 0.38270 0.38511 0.38630 0.38842 Alpha virt. eigenvalues -- 0.39053 0.39324 0.39469 0.39698 0.39943 Alpha virt. eigenvalues -- 0.40133 0.40653 0.40978 0.41297 0.41815 Alpha virt. eigenvalues -- 0.42200 0.42310 0.42435 0.42670 0.42734 Alpha virt. eigenvalues -- 0.42928 0.43004 0.43159 0.43271 0.43343 Alpha virt. eigenvalues -- 0.43658 0.43684 0.43868 0.44216 0.44278 Alpha virt. eigenvalues -- 0.44556 0.44744 0.44849 0.45033 0.45186 Alpha virt. eigenvalues -- 0.45248 0.45480 0.45584 0.45709 0.45892 Alpha virt. eigenvalues -- 0.45954 0.46145 0.46407 0.46568 0.46701 Alpha virt. eigenvalues -- 0.46902 0.47172 0.47329 0.47388 0.47762 Alpha virt. eigenvalues -- 0.47917 0.48125 0.48308 0.48398 0.48619 Alpha virt. eigenvalues -- 0.48695 0.48875 0.49108 0.49476 0.49792 Alpha virt. eigenvalues -- 0.49855 0.50005 0.50106 0.50870 0.51130 Alpha virt. eigenvalues -- 0.51328 0.51497 0.51843 0.52201 0.52424 Alpha virt. eigenvalues -- 0.52770 0.52928 0.53158 0.53581 0.53772 Alpha virt. eigenvalues -- 0.54020 0.54175 0.54506 0.54761 0.55004 Alpha virt. eigenvalues -- 0.55231 0.55495 0.55609 0.56211 0.56312 Alpha virt. eigenvalues -- 0.56629 0.56699 0.57084 0.57440 0.57514 Alpha virt. eigenvalues -- 0.57991 0.58178 0.58605 0.58688 0.59011 Alpha virt. eigenvalues -- 0.59297 0.59453 0.59882 0.59991 0.60385 Alpha virt. eigenvalues -- 0.60442 0.60669 0.60898 0.61093 0.61158 Alpha virt. eigenvalues -- 0.61442 0.61863 0.62044 0.62588 0.62806 Alpha virt. eigenvalues -- 0.63297 0.63586 0.63782 0.63986 0.64413 Alpha virt. eigenvalues -- 0.64772 0.65296 0.65625 0.66306 0.66560 Alpha virt. eigenvalues -- 0.66598 0.67127 0.67240 0.67357 0.68175 Alpha virt. eigenvalues -- 0.68499 0.68829 0.69162 0.69511 0.70249 Alpha virt. eigenvalues -- 0.70668 0.70953 0.71656 0.72177 0.72227 Alpha virt. eigenvalues -- 0.72826 0.72988 0.73255 0.73566 0.73821 Alpha virt. eigenvalues -- 0.74236 0.74663 0.74753 0.75173 0.75433 Alpha virt. eigenvalues -- 0.76067 0.76527 0.76682 0.76931 0.77372 Alpha virt. eigenvalues -- 0.77410 0.78751 0.78848 0.79028 0.79635 Alpha virt. eigenvalues -- 0.79881 0.80051 0.80561 0.80612 0.80858 Alpha virt. eigenvalues -- 0.81116 0.81803 0.82066 0.82201 0.82898 Alpha virt. eigenvalues -- 0.83213 0.83379 0.84116 0.84283 0.84658 Alpha virt. eigenvalues -- 0.84934 0.85397 0.85428 0.85778 0.85857 Alpha virt. eigenvalues -- 0.86372 0.86656 0.87043 0.87297 0.87536 Alpha virt. eigenvalues -- 0.87782 0.88258 0.88557 0.88617 0.88899 Alpha virt. eigenvalues -- 0.89228 0.89754 0.89900 0.89961 0.90464 Alpha virt. eigenvalues -- 0.90708 0.90826 0.91219 0.91639 0.91997 Alpha virt. eigenvalues -- 0.92260 0.92366 0.92654 0.93303 0.93435 Alpha virt. eigenvalues -- 0.93582 0.93753 0.93828 0.94171 0.95010 Alpha virt. eigenvalues -- 0.95090 0.95397 0.95543 0.96010 0.96455 Alpha virt. eigenvalues -- 0.96674 0.96823 0.97043 0.97454 0.98510 Alpha virt. eigenvalues -- 0.99204 0.99528 1.00463 1.01004 1.01288 Alpha virt. eigenvalues -- 1.01386 1.01645 1.01896 1.02405 1.02458 Alpha virt. eigenvalues -- 1.02911 1.03181 1.03714 1.04102 1.04438 Alpha virt. eigenvalues -- 1.04796 1.05065 1.05125 1.05411 1.05828 Alpha virt. eigenvalues -- 1.05976 1.06131 1.07079 1.07464 1.07597 Alpha virt. eigenvalues -- 1.08024 1.08156 1.08454 1.08597 1.08794 Alpha virt. eigenvalues -- 1.08943 1.09527 1.09849 1.10134 1.10251 Alpha virt. eigenvalues -- 1.10547 1.11051 1.11739 1.11891 1.12279 Alpha virt. eigenvalues -- 1.12539 1.12772 1.12977 1.13238 1.13467 Alpha virt. eigenvalues -- 1.13666 1.13916 1.14009 1.14390 1.14591 Alpha virt. eigenvalues -- 1.15036 1.15212 1.15275 1.15710 1.16227 Alpha virt. eigenvalues -- 1.16471 1.16709 1.17119 1.17588 1.17878 Alpha virt. eigenvalues -- 1.18473 1.19111 1.19286 1.19521 1.19676 Alpha virt. eigenvalues -- 1.19950 1.20290 1.20923 1.21338 1.21480 Alpha virt. eigenvalues -- 1.21884 1.22017 1.22392 1.23163 1.23515 Alpha virt. eigenvalues -- 1.23715 1.24043 1.24215 1.24400 1.24619 Alpha virt. eigenvalues -- 1.25047 1.25409 1.25645 1.26192 1.26444 Alpha virt. eigenvalues -- 1.26927 1.27087 1.27316 1.27523 1.27804 Alpha virt. eigenvalues -- 1.28221 1.28610 1.28956 1.29296 1.29732 Alpha virt. eigenvalues -- 1.30259 1.30527 1.30898 1.31411 1.31830 Alpha virt. eigenvalues -- 1.32124 1.32344 1.32632 1.33105 1.33287 Alpha virt. eigenvalues -- 1.33813 1.34040 1.34660 1.34754 1.34848 Alpha virt. eigenvalues -- 1.35391 1.35493 1.35883 1.36692 1.36975 Alpha virt. eigenvalues -- 1.37399 1.37416 1.37756 1.37856 1.38151 Alpha virt. eigenvalues -- 1.38430 1.38630 1.39113 1.39328 1.39503 Alpha virt. eigenvalues -- 1.39934 1.40169 1.40552 1.40894 1.41141 Alpha virt. eigenvalues -- 1.41423 1.41990 1.42214 1.42401 1.42743 Alpha virt. eigenvalues -- 1.42818 1.43255 1.43793 1.44068 1.44290 Alpha virt. eigenvalues -- 1.44483 1.44658 1.44993 1.45190 1.45478 Alpha virt. eigenvalues -- 1.45985 1.46083 1.46700 1.47053 1.47151 Alpha virt. eigenvalues -- 1.47201 1.47399 1.47589 1.48170 1.48309 Alpha virt. eigenvalues -- 1.48401 1.48503 1.48766 1.48948 1.49225 Alpha virt. eigenvalues -- 1.49700 1.50158 1.50289 1.50482 1.50979 Alpha virt. eigenvalues -- 1.51188 1.51910 1.52211 1.52434 1.52564 Alpha virt. eigenvalues -- 1.52833 1.53261 1.53701 1.54184 1.54399 Alpha virt. eigenvalues -- 1.54674 1.54882 1.55275 1.55523 1.55575 Alpha virt. eigenvalues -- 1.55717 1.56045 1.56118 1.56519 1.56821 Alpha virt. eigenvalues -- 1.57004 1.57260 1.57794 1.58380 1.58725 Alpha virt. eigenvalues -- 1.59095 1.59360 1.59561 1.59654 1.60193 Alpha virt. eigenvalues -- 1.60497 1.60645 1.61078 1.61317 1.61745 Alpha virt. eigenvalues -- 1.62015 1.62045 1.62637 1.62944 1.63153 Alpha virt. eigenvalues -- 1.63423 1.63880 1.64054 1.64649 1.64840 Alpha virt. eigenvalues -- 1.65144 1.65548 1.65608 1.65902 1.66163 Alpha virt. eigenvalues -- 1.66394 1.66571 1.66856 1.67039 1.67181 Alpha virt. eigenvalues -- 1.67557 1.67764 1.67967 1.68140 1.68744 Alpha virt. eigenvalues -- 1.69031 1.69250 1.69680 1.70084 1.70154 Alpha virt. eigenvalues -- 1.70523 1.70898 1.71069 1.71485 1.71710 Alpha virt. eigenvalues -- 1.71915 1.72239 1.72554 1.72931 1.73013 Alpha virt. eigenvalues -- 1.73242 1.73601 1.73854 1.74026 1.74072 Alpha virt. eigenvalues -- 1.74321 1.74601 1.75120 1.75343 1.75675 Alpha virt. eigenvalues -- 1.75964 1.76391 1.76716 1.76871 1.77086 Alpha virt. eigenvalues -- 1.77550 1.77662 1.78145 1.78357 1.79138 Alpha virt. eigenvalues -- 1.79187 1.79678 1.79911 1.80126 1.80410 Alpha virt. eigenvalues -- 1.80485 1.80765 1.81266 1.81795 1.82172 Alpha virt. eigenvalues -- 1.82670 1.82947 1.83488 1.83818 1.84177 Alpha virt. eigenvalues -- 1.84300 1.84578 1.84998 1.85066 1.85522 Alpha virt. eigenvalues -- 1.85916 1.86208 1.86676 1.86934 1.87177 Alpha virt. eigenvalues -- 1.87509 1.88014 1.88053 1.88402 1.88954 Alpha virt. eigenvalues -- 1.89153 1.89272 1.89765 1.90402 1.90477 Alpha virt. eigenvalues -- 1.90544 1.91128 1.91374 1.91731 1.91891 Alpha virt. eigenvalues -- 1.92268 1.92720 1.93097 1.93402 1.94120 Alpha virt. eigenvalues -- 1.94430 1.94931 1.95463 1.95674 1.95842 Alpha virt. eigenvalues -- 1.96050 1.96512 1.96701 1.96920 1.97213 Alpha virt. eigenvalues -- 1.98449 1.98670 1.99270 1.99990 2.00304 Alpha virt. eigenvalues -- 2.00924 2.00995 2.01493 2.02277 2.02423 Alpha virt. eigenvalues -- 2.02793 2.03296 2.03950 2.04523 2.04661 Alpha virt. eigenvalues -- 2.05023 2.05284 2.05679 2.06504 2.06728 Alpha virt. eigenvalues -- 2.06924 2.07892 2.08395 2.08670 2.09649 Alpha virt. eigenvalues -- 2.09758 2.10085 2.10639 2.11151 2.11802 Alpha virt. eigenvalues -- 2.12492 2.12626 2.12849 2.13377 2.13925 Alpha virt. eigenvalues -- 2.14590 2.15204 2.15356 2.16196 2.16710 Alpha virt. eigenvalues -- 2.17011 2.17481 2.18199 2.18270 2.18406 Alpha virt. eigenvalues -- 2.19529 2.19995 2.20236 2.21420 2.21528 Alpha virt. eigenvalues -- 2.21866 2.23095 2.23380 2.23883 2.24272 Alpha virt. eigenvalues -- 2.24476 2.24706 2.25224 2.25849 2.26407 Alpha virt. eigenvalues -- 2.26654 2.27064 2.27406 2.28063 2.28813 Alpha virt. eigenvalues -- 2.29204 2.29620 2.30583 2.30983 2.31141 Alpha virt. eigenvalues -- 2.31589 2.32275 2.32706 2.33362 2.33738 Alpha virt. eigenvalues -- 2.33865 2.34084 2.34750 2.35093 2.35735 Alpha virt. eigenvalues -- 2.36309 2.36629 2.37375 2.37531 2.38034 Alpha virt. eigenvalues -- 2.38197 2.38724 2.39549 2.39935 2.40317 Alpha virt. eigenvalues -- 2.40802 2.40956 2.41613 2.41747 2.42458 Alpha virt. eigenvalues -- 2.42824 2.43209 2.43723 2.44496 2.44921 Alpha virt. eigenvalues -- 2.45368 2.45523 2.46172 2.46488 2.47000 Alpha virt. eigenvalues -- 2.48943 2.49062 2.50931 2.51173 2.52016 Alpha virt. eigenvalues -- 2.52771 2.53327 2.53926 2.55432 2.55846 Alpha virt. eigenvalues -- 2.57305 2.58009 2.58628 2.59306 2.59417 Alpha virt. eigenvalues -- 2.60463 2.60662 2.61337 2.62171 2.63094 Alpha virt. eigenvalues -- 2.63435 2.64058 2.64437 2.65173 2.65470 Alpha virt. eigenvalues -- 2.65955 2.66495 2.66925 2.67575 2.68101 Alpha virt. eigenvalues -- 2.68514 2.68873 2.69219 2.69625 2.70187 Alpha virt. eigenvalues -- 2.70350 2.70611 2.71492 2.72203 2.72608 Alpha virt. eigenvalues -- 2.73614 2.73944 2.74151 2.74755 2.75436 Alpha virt. eigenvalues -- 2.75909 2.76588 2.77051 2.77658 2.78003 Alpha virt. eigenvalues -- 2.78971 2.80139 2.80685 2.80838 2.81071 Alpha virt. eigenvalues -- 2.81422 2.82055 2.82108 2.82615 2.82651 Alpha virt. eigenvalues -- 2.83294 2.83468 2.83931 2.84189 2.85222 Alpha virt. eigenvalues -- 2.85409 2.85648 2.86218 2.86591 2.87098 Alpha virt. eigenvalues -- 2.87464 2.87859 2.88329 2.88446 2.88829 Alpha virt. eigenvalues -- 2.89775 2.89910 2.90328 2.90548 2.90798 Alpha virt. eigenvalues -- 2.91090 2.91481 2.91849 2.91901 2.92181 Alpha virt. eigenvalues -- 2.92509 2.93227 2.93611 2.93874 2.94395 Alpha virt. eigenvalues -- 2.94604 2.94832 2.95519 2.95589 2.95809 Alpha virt. eigenvalues -- 2.96086 2.96328 2.96613 2.96830 2.97572 Alpha virt. eigenvalues -- 2.98092 2.98232 2.98316 2.98722 2.99152 Alpha virt. eigenvalues -- 2.99629 2.99796 3.00259 3.00837 3.01045 Alpha virt. eigenvalues -- 3.01337 3.01672 3.01895 3.02383 3.02584 Alpha virt. eigenvalues -- 3.02884 3.03452 3.03727 3.04193 3.04357 Alpha virt. eigenvalues -- 3.04656 3.05097 3.05426 3.05868 3.06355 Alpha virt. eigenvalues -- 3.06748 3.07521 3.08021 3.08482 3.08685 Alpha virt. eigenvalues -- 3.08859 3.09586 3.09839 3.10521 3.10778 Alpha virt. eigenvalues -- 3.11042 3.11512 3.11891 3.12495 3.12681 Alpha virt. eigenvalues -- 3.13035 3.13877 3.13928 3.14679 3.14978 Alpha virt. eigenvalues -- 3.15124 3.15400 3.15673 3.16187 3.16544 Alpha virt. eigenvalues -- 3.16903 3.17276 3.17622 3.17895 3.18152 Alpha virt. eigenvalues -- 3.18441 3.18980 3.19362 3.19539 3.19650 Alpha virt. eigenvalues -- 3.19954 3.20741 3.21629 3.21793 3.22286 Alpha virt. eigenvalues -- 3.22531 3.22672 3.23375 3.23594 3.23684 Alpha virt. eigenvalues -- 3.24228 3.24569 3.24713 3.25572 3.25738 Alpha virt. eigenvalues -- 3.26490 3.26562 3.26800 3.27381 3.27696 Alpha virt. eigenvalues -- 3.28044 3.28423 3.28814 3.29215 3.29285 Alpha virt. eigenvalues -- 3.30000 3.30161 3.30652 3.31009 3.31141 Alpha virt. eigenvalues -- 3.31591 3.31941 3.32425 3.32622 3.32982 Alpha virt. eigenvalues -- 3.33231 3.33422 3.33485 3.34022 3.34785 Alpha virt. eigenvalues -- 3.34850 3.35415 3.35489 3.35992 3.36131 Alpha virt. eigenvalues -- 3.36339 3.36951 3.37259 3.37833 3.38166 Alpha virt. eigenvalues -- 3.38335 3.39146 3.39211 3.39842 3.40059 Alpha virt. eigenvalues -- 3.40247 3.40964 3.41013 3.41539 3.42032 Alpha virt. eigenvalues -- 3.42356 3.42720 3.42864 3.43020 3.43244 Alpha virt. eigenvalues -- 3.43991 3.44050 3.44310 3.44922 3.45070 Alpha virt. eigenvalues -- 3.45281 3.45951 3.46107 3.46250 3.46318 Alpha virt. eigenvalues -- 3.46721 3.47303 3.47516 3.47773 3.48298 Alpha virt. eigenvalues -- 3.48602 3.48908 3.49409 3.49615 3.50127 Alpha virt. eigenvalues -- 3.50492 3.50601 3.51145 3.51687 3.51973 Alpha virt. eigenvalues -- 3.52207 3.52594 3.52973 3.53509 3.53653 Alpha virt. eigenvalues -- 3.53943 3.54602 3.55239 3.55485 3.55952 Alpha virt. eigenvalues -- 3.56215 3.56262 3.56515 3.56675 3.57135 Alpha virt. eigenvalues -- 3.57566 3.57728 3.58041 3.58317 3.58718 Alpha virt. eigenvalues -- 3.59287 3.59644 3.60057 3.60602 3.60780 Alpha virt. eigenvalues -- 3.61224 3.61419 3.61942 3.62459 3.62509 Alpha virt. eigenvalues -- 3.62779 3.63349 3.64023 3.64678 3.65536 Alpha virt. eigenvalues -- 3.65846 3.66240 3.67240 3.67450 3.67753 Alpha virt. eigenvalues -- 3.68237 3.68507 3.69037 3.69194 3.69287 Alpha virt. eigenvalues -- 3.69529 3.70166 3.70657 3.71247 3.71716 Alpha virt. eigenvalues -- 3.72014 3.72306 3.72537 3.72850 3.73234 Alpha virt. eigenvalues -- 3.73820 3.73897 3.74085 3.74896 3.75177 Alpha virt. eigenvalues -- 3.75374 3.75631 3.76146 3.76973 3.77366 Alpha virt. eigenvalues -- 3.77675 3.78194 3.78411 3.78518 3.78836 Alpha virt. eigenvalues -- 3.79035 3.80084 3.80339 3.81491 3.81699 Alpha virt. eigenvalues -- 3.82048 3.82710 3.83280 3.83515 3.83608 Alpha virt. eigenvalues -- 3.84041 3.84555 3.84874 3.85166 3.85465 Alpha virt. eigenvalues -- 3.85712 3.85890 3.86377 3.86722 3.86896 Alpha virt. eigenvalues -- 3.87421 3.87728 3.87765 3.87901 3.88259 Alpha virt. eigenvalues -- 3.88456 3.88679 3.88784 3.89114 3.89169 Alpha virt. eigenvalues -- 3.89920 3.90321 3.90760 3.91157 3.91624 Alpha virt. eigenvalues -- 3.91816 3.91981 3.92174 3.92818 3.93552 Alpha virt. eigenvalues -- 3.93850 3.94073 3.94368 3.94948 3.95746 Alpha virt. eigenvalues -- 3.96286 3.96369 3.97037 3.97493 3.97609 Alpha virt. eigenvalues -- 3.98323 3.98489 3.98755 3.98906 3.99421 Alpha virt. eigenvalues -- 3.99793 4.00081 4.00363 4.01219 4.01583 Alpha virt. eigenvalues -- 4.01806 4.02109 4.02533 4.02847 4.02981 Alpha virt. eigenvalues -- 4.03904 4.04021 4.04407 4.04752 4.04864 Alpha virt. eigenvalues -- 4.05328 4.05575 4.06000 4.06329 4.06501 Alpha virt. eigenvalues -- 4.06720 4.07329 4.07630 4.07768 4.08254 Alpha virt. eigenvalues -- 4.08433 4.08917 4.09488 4.09506 4.10830 Alpha virt. eigenvalues -- 4.10941 4.12112 4.13027 4.13384 4.13819 Alpha virt. eigenvalues -- 4.14095 4.14877 4.15084 4.16321 4.16880 Alpha virt. eigenvalues -- 4.19335 4.21466 4.22573 4.22968 4.23576 Alpha virt. eigenvalues -- 4.23899 4.24746 4.25083 4.25426 4.26468 Alpha virt. eigenvalues -- 4.26562 4.26813 4.27704 4.27870 4.28320 Alpha virt. eigenvalues -- 4.28837 4.29588 4.29781 4.30240 4.30353 Alpha virt. eigenvalues -- 4.30790 4.31143 4.31827 4.32280 4.32609 Alpha virt. eigenvalues -- 4.32956 4.33302 4.33919 4.34031 4.34550 Alpha virt. eigenvalues -- 4.34999 4.35114 4.35675 4.35856 4.36000 Alpha virt. eigenvalues -- 4.36780 4.37127 4.37329 4.37605 4.37984 Alpha virt. eigenvalues -- 4.38238 4.38338 4.38835 4.39187 4.40097 Alpha virt. eigenvalues -- 4.40588 4.40635 4.41020 4.41447 4.42007 Alpha virt. eigenvalues -- 4.42119 4.42383 4.42951 4.43229 4.43565 Alpha virt. eigenvalues -- 4.43904 4.44190 4.44908 4.45915 4.46056 Alpha virt. eigenvalues -- 4.46090 4.46790 4.47330 4.47569 4.47696 Alpha virt. eigenvalues -- 4.48034 4.48289 4.48853 4.49179 4.49840 Alpha virt. eigenvalues -- 4.50129 4.50278 4.50793 4.51116 4.51517 Alpha virt. eigenvalues -- 4.51796 4.51886 4.52379 4.52627 4.52967 Alpha virt. eigenvalues -- 4.53065 4.53931 4.54310 4.54909 4.54984 Alpha virt. eigenvalues -- 4.55175 4.55387 4.55493 4.55664 4.55874 Alpha virt. eigenvalues -- 4.56166 4.56300 4.56605 4.57036 4.57141 Alpha virt. eigenvalues -- 4.57326 4.57390 4.57733 4.58338 4.58746 Alpha virt. eigenvalues -- 4.59096 4.59295 4.59450 4.59877 4.60305 Alpha virt. eigenvalues -- 4.60597 4.60960 4.61144 4.61689 4.61726 Alpha virt. eigenvalues -- 4.62025 4.62152 4.62763 4.63325 4.63528 Alpha virt. eigenvalues -- 4.63903 4.64132 4.64686 4.65280 4.65758 Alpha virt. eigenvalues -- 4.65870 4.66030 4.66313 4.66742 4.67129 Alpha virt. eigenvalues -- 4.67493 4.68248 4.68397 4.68815 4.69563 Alpha virt. eigenvalues -- 4.69707 4.70142 4.70413 4.70829 4.71204 Alpha virt. eigenvalues -- 4.71461 4.71988 4.72474 4.72914 4.73230 Alpha virt. eigenvalues -- 4.73408 4.73942 4.74505 4.74738 4.75096 Alpha virt. eigenvalues -- 4.75399 4.75743 4.76006 4.76645 4.77798 Alpha virt. eigenvalues -- 4.78075 4.78607 4.78850 4.79321 4.79548 Alpha virt. eigenvalues -- 4.79906 4.80956 4.82236 4.82594 4.82834 Alpha virt. eigenvalues -- 4.83288 4.83463 4.83986 4.84377 4.84764 Alpha virt. eigenvalues -- 4.85106 4.86106 4.86603 4.87069 4.88004 Alpha virt. eigenvalues -- 4.88476 4.88796 4.89061 4.89268 4.89441 Alpha virt. eigenvalues -- 4.89930 4.90537 4.91330 4.92166 4.93673 Alpha virt. eigenvalues -- 4.94175 4.95480 4.95875 4.96237 4.96776 Alpha virt. eigenvalues -- 4.97375 4.98023 4.98171 4.98759 4.99333 Alpha virt. eigenvalues -- 5.00012 5.00635 5.01575 5.01798 5.02252 Alpha virt. eigenvalues -- 5.03443 5.03941 5.04183 5.04390 5.04714 Alpha virt. eigenvalues -- 5.04946 5.05192 5.05556 5.05842 5.06418 Alpha virt. eigenvalues -- 5.06775 5.07152 5.07622 5.07689 5.08717 Alpha virt. eigenvalues -- 5.08935 5.09168 5.09645 5.09687 5.09942 Alpha virt. eigenvalues -- 5.10499 5.11199 5.11377 5.11848 5.11865 Alpha virt. eigenvalues -- 5.12086 5.12301 5.12638 5.13397 5.13661 Alpha virt. eigenvalues -- 5.13902 5.14250 5.14692 5.15068 5.15641 Alpha virt. eigenvalues -- 5.15883 5.16978 5.17066 5.17466 5.17851 Alpha virt. eigenvalues -- 5.18027 5.18694 5.18818 5.19010 5.19220 Alpha virt. eigenvalues -- 5.19738 5.19945 5.20765 5.21052 5.21428 Alpha virt. eigenvalues -- 5.21886 5.21998 5.22314 5.23076 5.23084 Alpha virt. eigenvalues -- 5.23244 5.23708 5.23802 5.23975 5.24256 Alpha virt. eigenvalues -- 5.24539 5.24778 5.25405 5.25709 5.25863 Alpha virt. eigenvalues -- 5.25981 5.26388 5.26631 5.26805 5.27181 Alpha virt. eigenvalues -- 5.27288 5.27687 5.27881 5.28091 5.28584 Alpha virt. eigenvalues -- 5.28751 5.28977 5.29592 5.30154 5.30767 Alpha virt. eigenvalues -- 5.30991 5.31259 5.31750 5.31843 5.32243 Alpha virt. eigenvalues -- 5.32429 5.32966 5.33703 5.34414 5.34936 Alpha virt. eigenvalues -- 5.36053 5.36741 5.37013 5.37977 5.47959 Alpha virt. eigenvalues -- 5.48128 5.48371 5.48565 5.48773 5.49057 Alpha virt. eigenvalues -- 5.49627 5.49755 5.50119 5.50390 5.50632 Alpha virt. eigenvalues -- 5.51061 5.52371 5.54477 5.54811 5.55163 Alpha virt. eigenvalues -- 5.55513 5.56047 5.56124 5.59687 5.61270 Alpha virt. eigenvalues -- 5.61809 5.62391 5.62811 5.62945 5.63115 Alpha virt. eigenvalues -- 5.63659 5.63947 5.64215 5.64685 5.65049 Alpha virt. eigenvalues -- 5.65282 5.65552 5.65724 5.66011 5.66675 Alpha virt. eigenvalues -- 5.67299 5.67569 5.67864 5.68486 5.68782 Alpha virt. eigenvalues -- 5.69308 5.69600 5.69699 5.70278 5.71489 Alpha virt. eigenvalues -- 5.71764 5.72166 5.72367 5.72933 5.73145 Alpha virt. eigenvalues -- 5.73398 5.74069 5.74126 5.74384 5.74495 Alpha virt. eigenvalues -- 5.74859 5.75368 5.75481 5.75674 5.76507 Alpha virt. eigenvalues -- 5.76572 5.76908 5.77035 5.77755 5.78213 Alpha virt. eigenvalues -- 5.78242 5.78532 5.79109 5.79217 5.79667 Alpha virt. eigenvalues -- 5.79902 5.80407 5.80715 5.81036 5.81552 Alpha virt. eigenvalues -- 5.82048 5.82544 5.82732 5.83199 5.83675 Alpha virt. eigenvalues -- 5.84287 5.84435 5.84810 5.85338 5.85920 Alpha virt. eigenvalues -- 5.85996 5.86264 5.86376 5.86699 5.87219 Alpha virt. eigenvalues -- 5.87478 5.88784 5.89291 5.89755 5.90133 Alpha virt. eigenvalues -- 5.90506 5.90982 5.91665 5.91722 5.92101 Alpha virt. eigenvalues -- 5.92741 5.93305 5.93524 5.93726 5.94484 Alpha virt. eigenvalues -- 5.95241 5.95413 5.96543 5.96984 5.97077 Alpha virt. eigenvalues -- 5.97666 5.97967 5.98474 5.99770 5.99958 Alpha virt. eigenvalues -- 6.00106 6.00583 6.00758 6.01633 6.02614 Alpha virt. eigenvalues -- 6.03451 6.03651 6.04267 6.04721 6.05363 Alpha virt. eigenvalues -- 6.06364 6.06546 6.07204 6.07964 6.08272 Alpha virt. eigenvalues -- 6.08438 6.09234 6.09763 6.10407 6.11163 Alpha virt. eigenvalues -- 6.11578 6.11842 6.12437 6.13272 6.13511 Alpha virt. eigenvalues -- 6.14021 6.14090 6.14940 6.15238 6.15903 Alpha virt. eigenvalues -- 6.17185 6.17741 6.18404 6.18831 6.19148 Alpha virt. eigenvalues -- 6.19756 6.19877 6.20575 6.21400 6.21682 Alpha virt. eigenvalues -- 6.22422 6.22633 6.22981 6.23074 6.23666 Alpha virt. eigenvalues -- 6.24812 6.25118 6.26121 6.26625 6.27443 Alpha virt. eigenvalues -- 6.29807 6.31194 6.32507 6.33287 6.38993 Alpha virt. eigenvalues -- 6.39617 6.39985 6.41369 6.69163 6.69571 Alpha virt. eigenvalues -- 6.70013 6.70995 6.93104 6.94238 6.96476 Alpha virt. eigenvalues -- 6.97026 6.99268 7.00390 7.00774 7.01447 Alpha virt. eigenvalues -- 7.02518 7.03969 7.04643 7.05306 7.08000 Alpha virt. eigenvalues -- 7.08729 7.10016 7.11011 7.12014 7.12481 Alpha virt. eigenvalues -- 7.13221 7.14874 7.15760 7.18622 7.19183 Alpha virt. eigenvalues -- 7.20259 7.22175 7.22756 7.25363 8.35109 Alpha virt. eigenvalues -- 8.35235 8.36335 8.36894 8.61865 8.77781 Alpha virt. eigenvalues -- 9.14336 9.25410 9.29361 9.33391 9.33761 Alpha virt. eigenvalues -- 9.35421 9.37284 9.46677 9.48068 9.64990 Alpha virt. eigenvalues -- 9.65150 9.69969 9.73793 9.78324 9.79962 Alpha virt. eigenvalues -- 17.17030 17.20092 19.25781 19.35550 19.52015 Alpha virt. eigenvalues -- 19.59724 19.60997 23.08128 23.08898 23.17507 Alpha virt. eigenvalues -- 23.18468 23.19437 23.20774 23.85891 23.86303 Alpha virt. eigenvalues -- 23.87420 23.88528 23.89607 23.90114 23.90908 Alpha virt. eigenvalues -- 23.93261 23.93962 23.94422 23.94934 23.98552 Alpha virt. eigenvalues -- 24.06010 24.07295 24.07618 24.08190 24.09482 Alpha virt. eigenvalues -- 24.09925 32.94638 33.13527 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ti 0.522832 2 S -0.395704 3 S -0.046173 4 S -0.140249 5 S -0.050122 6 S -0.387872 7 P -0.393188 8 P -0.408288 9 N -0.149566 10 N -0.140863 11 C 0.623847 12 C -0.336615 13 H 0.095201 14 H 0.018675 15 H 0.075296 16 C -0.383182 17 H 0.104535 18 H 0.083962 19 H 0.079445 20 C -0.320896 21 H 0.104636 22 H 0.069496 23 H 0.053439 24 C 0.630549 25 C -0.176180 26 H 0.092316 27 H -0.146700 28 H 0.079559 29 C -0.234206 30 H 0.087586 31 H 0.099127 32 H -0.049903 33 C -0.405947 34 H 0.115114 35 H 0.083211 36 H 0.076861 37 C 0.642454 38 C -0.389587 39 H 0.103916 40 H 0.081038 41 H 0.082207 42 C -0.292455 43 H 0.098851 44 H 0.068629 45 H 0.037924 46 C -0.388076 47 H 0.103154 48 H 0.049019 49 H 0.075979 50 C 0.663222 51 C -0.239630 52 H 0.112924 53 H -0.045260 54 H 0.082074 55 C -0.396490 56 H 0.109106 57 H 0.075970 58 H 0.081057 59 C -0.338327 60 H 0.093310 61 H 0.077587 62 H 0.032318 63 C 0.649120 64 C -0.384817 65 H 0.106892 66 H 0.080665 67 H 0.082636 68 C -0.360407 69 H 0.101105 70 H 0.063848 71 H 0.098293 72 C -0.198791 73 H 0.105875 74 H 0.080914 75 H -0.171830 76 C 0.593811 77 C -0.315540 78 H 0.106001 79 H 0.034743 80 H 0.097008 81 C -0.404553 82 H 0.110975 83 H 0.080862 84 H 0.083013 85 C -0.349466 86 H 0.098446 87 H 0.074947 88 H 0.025306 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ti 0.522832 2 S -0.395704 3 S -0.046173 4 S -0.140249 5 S -0.050122 6 S -0.387872 7 P -0.393188 8 P -0.408288 9 N -0.149566 10 N -0.140863 11 C 0.623847 12 C -0.147443 16 C -0.115241 20 C -0.093325 24 C 0.630549 25 C -0.151006 29 C -0.097396 33 C -0.130762 37 C 0.642454 38 C -0.122425 42 C -0.087051 46 C -0.159925 50 C 0.663222 51 C -0.089893 55 C -0.130356 59 C -0.135113 63 C 0.649120 64 C -0.114624 68 C -0.097161 72 C -0.183832 76 C 0.593811 77 C -0.077787 81 C -0.129704 85 C -0.150767 APT charges: 1 1 Ti 1.004046 2 S -0.297871 3 S -0.113293 4 S 0.127724 5 S -0.116489 6 S -0.278275 7 P 0.450795 8 P 0.383439 9 N -1.438608 10 N -1.379455 11 C 0.002893 12 C -0.995064 13 H 0.744872 14 H -0.290477 15 H 0.655074 16 C -1.486654 17 H 0.776930 18 H 0.614494 19 H 0.264404 20 C -0.794364 21 H 0.853377 22 H 0.224092 23 H -0.286652 24 C 0.175826 25 C -1.034383 26 H 0.588838 27 H -0.300824 28 H 0.633345 29 C -0.860602 30 H 0.550866 31 H 0.604605 32 H -0.311917 33 C -1.561634 34 H 0.617938 35 H 0.588244 36 H 0.479176 37 C 0.101738 38 C -1.519516 39 H 0.843288 40 H 0.442913 41 H 0.417796 42 C -0.869734 43 H 0.954000 44 H 0.259320 45 H -0.315732 46 C -0.965134 47 H 0.789203 48 H -0.350779 49 H 0.577004 50 C 0.014710 51 C -0.774483 52 H 0.765236 53 H -0.308408 54 H 0.299012 55 C -1.480595 56 H 0.701520 57 H 0.302518 58 H 0.647440 59 C -0.978288 60 H 0.631107 61 H 0.727096 62 H -0.273990 63 C 0.163146 64 C -1.550208 65 H 0.677761 66 H 0.495889 67 H 0.524811 68 C -0.847855 69 H 0.766970 70 H -0.329960 71 H 0.472664 72 C -1.058792 73 H 0.660571 74 H 0.587206 75 H -0.320765 76 C 0.075093 77 C -0.890475 78 H 0.860639 79 H -0.392837 80 H 0.427176 81 C -1.526030 82 H 0.852587 83 H 0.360354 84 H 0.491149 85 C -0.977529 86 H 0.833081 87 H 0.560885 88 H -0.347192 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ti 1.004046 2 S -0.297871 3 S -0.113293 4 S 0.127724 5 S -0.116489 6 S -0.278275 7 P 0.450795 8 P 0.383439 9 N -1.438608 10 N -1.379455 11 C 0.002893 12 C 0.114405 16 C 0.169173 20 C -0.003548 24 C 0.175826 25 C -0.113024 29 C -0.017047 33 C 0.123725 37 C 0.101738 38 C 0.184481 42 C 0.027854 46 C 0.050294 50 C 0.014710 51 C -0.018643 55 C 0.170884 59 C 0.105925 63 C 0.163146 64 C 0.148253 68 C 0.061820 72 C -0.131780 76 C 0.075093 77 C 0.004503 81 C 0.178060 85 C 0.069246 Electronic spatial extent (au): = 20618.5349 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1894 Y= -10.7449 Z= 0.1800 Tot= 10.7481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -237.4052 YY= -292.4537 ZZ= -292.7309 XY= 0.3959 XZ= -0.5801 YZ= -0.0417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.7914 YY= -18.2571 ZZ= -18.5343 XY= 0.3959 XZ= -0.5801 YZ= -0.0417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5455 YYY= -79.1396 ZZZ= 10.2773 XYY= -3.6406 XXY= -39.3341 XXZ= -1.9550 XZZ= 4.3294 YZZ= -47.2934 YYZ= -6.0766 XYZ= 3.3934 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15112.4431 YYYY= -8846.7637 ZZZZ= -4714.9576 XXXY= -14.3942 XXXZ= -9.2122 YYYX= -1.8748 YYYZ= 26.8993 ZZZX= 2.0685 ZZZY= -13.4788 XXYY= -4016.8899 XXZZ= -3304.6022 YYZZ= -2284.0892 XXYZ= -25.3085 YYXZ= 14.4335 ZZXY= 22.4655 N-N= 6.853071977048D+03 E-N=-2.451136250173D+04 KE= 4.562330487748D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 945.150 -0.633 934.509 8.889 -0.703 885.979 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204303 LenP2D= 378220. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 -0.000552369 0.000817231 -0.000081539 2 16 -0.000406689 0.000087583 -0.000293683 3 16 0.000925020 0.000265940 0.000277146 4 16 0.000772510 0.000393428 0.000336344 5 16 -0.000646694 0.000221641 -0.000037925 6 16 -0.000089074 0.000049231 -0.000011570 7 15 0.000541005 0.000151055 0.000257173 8 15 -0.000179201 0.000262439 0.000061142 9 7 -0.000016595 0.000221689 -0.000296420 10 7 0.000430438 -0.000548461 0.000242392 11 6 0.000064281 0.000263256 0.000216818 12 6 -0.000031620 0.000081961 -0.000142632 13 1 -0.000065596 -0.000003313 0.000032194 14 1 0.000212888 -0.000089491 -0.000134367 15 1 0.000434746 0.000010477 -0.000249403 16 6 -0.000209194 0.000131284 -0.000059845 17 1 -0.000008367 0.000039483 0.000035770 18 1 -0.000040600 -0.000161322 0.000108637 19 1 -0.000223887 -0.000272531 -0.000016589 20 6 0.000055967 -0.000336161 -0.000171661 21 1 0.000087912 -0.000111440 -0.000020431 22 1 -0.000049652 -0.000008243 -0.000175958 23 1 -0.000030897 -0.000131546 0.000051491 24 6 -0.000004399 0.000002087 0.000299565 25 6 0.000330934 -0.000254448 -0.000110259 26 1 0.000092590 0.000115039 -0.000024665 27 1 -0.000932717 0.000325671 0.000230764 28 1 0.000119258 -0.000039007 0.000443319 29 6 -0.000202675 -0.000267169 0.000036404 30 1 0.000033715 0.000132948 0.000047162 31 1 -0.000057954 0.000148313 -0.000199017 32 1 -0.000551787 0.000225130 0.000073878 33 6 -0.000077714 -0.000091246 -0.000080429 34 1 -0.000044738 -0.000020388 -0.000018341 35 1 -0.000081449 0.000153842 -0.000126935 36 1 -0.000052443 0.000046107 -0.000207595 37 6 -0.000011302 0.000058055 -0.000269198 38 6 -0.000171197 -0.000131312 0.000117966 39 1 -0.000072650 0.000035538 -0.000043911 40 1 0.000061279 0.000265876 0.000196684 41 1 0.000083353 0.000279920 0.000314974 42 6 0.000227156 -0.000585637 0.000208596 43 1 0.000000593 -0.000008708 0.000041725 44 1 0.000049960 -0.000043854 0.000268426 45 1 -0.000388522 -0.000131220 -0.000235493 46 6 -0.000269459 -0.000124583 -0.000083214 47 1 -0.000082034 -0.000056141 -0.000034247 48 1 0.000432593 -0.000257272 -0.000006157 49 1 0.000075430 -0.000341182 -0.000048837 50 6 0.000197302 0.000352302 0.000215973 51 6 -0.000500354 -0.000089229 -0.000482960 52 1 -0.000044325 -0.000019656 -0.000081784 53 1 0.000188958 0.000402783 -0.000199090 54 1 0.000300905 -0.000046050 -0.000545217 55 6 0.000299823 -0.000103199 -0.000302439 56 1 0.000056753 0.000086649 0.000032520 57 1 0.000047943 -0.000359236 -0.000249153 58 1 0.000034509 0.000034181 -0.000219372 59 6 0.000139269 -0.000355936 0.000283563 60 1 0.000096631 -0.000063281 -0.000016943 61 1 -0.000247145 -0.000151188 0.000027288 62 1 0.000153299 0.000202971 0.000085344 63 6 0.000364152 -0.000065114 -0.000051603 64 6 0.000287970 0.000032035 0.000149845 65 1 -0.000026297 -0.000014488 -0.000045480 66 1 -0.000036307 0.000676300 -0.000204981 67 1 -0.000146715 0.000125371 -0.000005182 68 6 0.000106477 -0.000045548 0.000112069 69 1 -0.000044863 0.000016662 -0.000059939 70 1 0.000080151 -0.000023689 0.000005621 71 1 -0.000048807 0.000111653 0.000075433 72 6 -0.000721060 -0.000219372 -0.000244788 73 1 -0.000135552 0.000125258 0.000058510 74 1 -0.000061425 -0.000168596 0.000427749 75 1 0.001490826 0.000265846 0.000466868 76 6 -0.000352699 0.000086322 0.000003286 77 6 0.000022848 0.000051037 0.000449111 78 1 0.000081097 0.000050526 -0.000160181 79 1 -0.000295661 -0.000201891 0.000336131 80 1 -0.000198109 0.000392611 -0.000369149 81 6 0.000281745 -0.000100787 -0.000001961 82 1 -0.000030291 0.000065675 -0.000000948 83 1 -0.000005345 0.000166005 0.000249742 84 1 -0.000015800 -0.000058681 0.000153508 85 6 0.000166675 -0.000499800 -0.000061269 86 1 0.000005817 0.000045841 -0.000011025 87 1 -0.000415353 -0.000703746 -0.000305161 88 1 -0.000557191 -0.000771091 -0.000232192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490826 RMS 0.000269304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00007 0.00014 0.00028 0.00041 0.00054 Eigenvalues --- 0.00058 0.00073 0.00100 0.00110 0.00125 Eigenvalues --- 0.00128 0.00168 0.00174 0.00184 0.00210 Eigenvalues --- 0.00212 0.00228 0.00273 0.00289 0.00296 Eigenvalues --- 0.00301 0.00317 0.00327 0.00330 0.00450 Eigenvalues --- 0.00459 0.00499 0.00551 0.00555 0.00572 Eigenvalues --- 0.00606 0.00620 0.00627 0.00637 0.00648 Eigenvalues --- 0.00658 0.00684 0.00694 0.00697 0.00721 Eigenvalues --- 0.00734 0.00791 0.00803 0.00812 0.00835 Eigenvalues --- 0.00842 0.00873 0.00914 0.00925 0.00934 Eigenvalues --- 0.00958 0.01077 0.01094 0.01114 0.01210 Eigenvalues --- 0.01229 0.01338 0.01342 0.01360 0.01377 Eigenvalues --- 0.01462 0.01488 0.01506 0.01554 0.01679 Eigenvalues --- 0.01701 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03995 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05298 0.05303 0.05354 0.05379 Eigenvalues --- 0.05459 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05890 0.05914 0.05934 Eigenvalues --- 0.05948 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07163 0.08097 0.10220 0.10376 0.10419 Eigenvalues --- 0.10432 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10698 0.10717 0.10725 Eigenvalues --- 0.10757 0.10797 0.10800 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10939 0.10963 Eigenvalues --- 0.11013 0.11253 0.11510 0.11667 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16879 0.16953 0.16993 0.17099 0.17450 Eigenvalues --- 0.17494 0.18009 0.18038 0.18055 0.18092 Eigenvalues --- 0.18244 0.18351 0.18823 0.19974 0.20026 Eigenvalues --- 0.20050 0.20113 0.21553 0.21600 0.23236 Eigenvalues --- 0.26154 0.26289 0.26394 0.26477 0.26992 Eigenvalues --- 0.34121 0.34352 0.35784 0.37316 0.37532 Eigenvalues --- 0.38103 0.38805 0.38937 0.39007 0.39178 Eigenvalues --- 0.39245 0.39291 0.40043 0.40161 0.40252 Eigenvalues --- 0.40282 0.46147 0.48032 0.48055 0.48375 Eigenvalues --- 0.48538 0.52493 0.62726 0.62873 0.62907 Eigenvalues --- 0.62988 0.63443 0.63501 0.65903 0.66123 Eigenvalues --- 0.66688 0.66939 0.67068 0.67098 0.69677 Eigenvalues --- 0.69681 0.69836 0.69857 0.70352 0.70442 Eigenvalues --- 0.77134 0.77210 0.77480 0.79862 0.80100 Eigenvalues --- 0.80369 0.80540 0.80734 0.80803 0.80915 Eigenvalues --- 0.81116 0.81262 0.81573 0.81804 0.81890 Eigenvalues --- 0.81932 0.82114 0.82141 0.82252 0.82376 Eigenvalues --- 0.82554 0.82613 0.82830 0.83281 0.85515 Eigenvalues --- 0.85727 0.85852 0.86066 0.86221 0.86452 Eigenvalues --- 0.86933 0.87090 0.87344 0.87433 0.87714 Eigenvalues --- 0.87805 0.88954 1.02758 RFO step: Lambda=-8.13850365D-04 EMin= 7.17862858D-05 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 B after Tr= 0.001349 0.003472 0.002307 Rot= 1.000000 -0.000297 0.000002 0.000096 Ang= -0.04 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00303 -0.00055 0.00000 -0.00364 -0.00195 0.00108 Y1 1.72648 0.00082 0.00000 0.02151 0.02499 1.75147 Z1 -0.01218 -0.00008 0.00000 -0.00137 0.00198 -0.01020 X2 0.28133 -0.00041 0.00000 -0.01782 -0.01570 0.26563 Y2 3.92283 0.00009 0.00000 0.02996 0.03582 3.95866 Z2 -4.11446 -0.00029 0.00000 0.00115 0.00580 -4.10866 X3 -2.15983 0.00093 0.00000 0.01588 0.01843 -2.14140 Y3 6.13758 0.00027 0.00000 0.04460 0.04973 6.18731 Z3 -2.12958 0.00028 0.00000 0.02672 0.03269 -2.09688 X4 -0.01110 0.00077 0.00000 0.04578 0.04879 0.03769 Y4 8.61603 0.00039 0.00000 0.02584 0.02930 8.64533 Z4 -0.01447 0.00034 0.00000 0.01763 0.02507 0.01059 X5 2.13266 -0.00065 0.00000 0.01512 0.01763 2.15029 Y5 6.10743 0.00022 0.00000 0.00220 0.00401 6.11144 Z5 2.08694 -0.00004 0.00000 0.02024 0.02618 2.11312 X6 -0.31266 -0.00009 0.00000 -0.01057 -0.00848 -0.32115 Y6 3.91525 0.00005 0.00000 0.01564 0.01674 3.93200 Z6 4.08903 -0.00001 0.00000 0.00245 0.00708 4.09611 X7 5.47319 0.00054 0.00000 -0.01019 -0.00914 5.46405 Y7 -1.59318 0.00015 0.00000 0.00488 0.00733 -1.58585 Z7 -0.04809 0.00026 0.00000 0.00138 0.00276 -0.04533 X8 -5.45632 -0.00018 0.00000 0.00954 0.01057 -5.44575 Y8 -1.62305 0.00026 0.00000 -0.00038 0.00412 -1.61894 Z8 0.04882 0.00006 0.00000 -0.00396 -0.00263 0.04619 X9 2.86489 -0.00002 0.00000 -0.00118 0.00014 2.86503 Y9 -0.15143 0.00022 0.00000 0.02268 0.02556 -0.12587 Z9 0.08570 -0.00030 0.00000 -0.00047 0.00177 0.08747 X10 -2.84184 0.00043 0.00000 0.00481 0.00612 -2.83571 Y10 -0.19261 -0.00055 0.00000 0.00912 0.01321 -0.17939 Z10 -0.11593 0.00024 0.00000 -0.00369 -0.00150 -0.11742 X11 6.58914 0.00006 0.00000 -0.00564 -0.00470 6.58444 Y11 -2.07430 0.00026 0.00000 0.00275 0.00299 -2.07130 Z11 3.32012 0.00022 0.00000 -0.00117 -0.00008 3.32004 X12 7.49308 -0.00003 0.00000 0.01156 0.01299 7.50607 Y12 0.50268 0.00008 0.00000 -0.00212 -0.00268 0.50000 Z12 4.37213 -0.00014 0.00000 -0.00480 -0.00217 4.36996 X13 7.86004 -0.00007 0.00000 0.00689 0.00826 7.86830 Y13 0.24644 -0.00000 0.00000 -0.00082 -0.00266 0.24377 Z13 6.40977 0.00003 0.00000 -0.00370 -0.00122 6.40855 X14 6.01034 0.00021 0.00000 0.02232 0.02403 6.03437 Y14 1.95713 -0.00009 0.00000 0.00752 0.00737 1.96449 Z14 4.16229 -0.00013 0.00000 -0.00930 -0.00581 4.15648 X15 9.25129 0.00043 0.00000 0.01747 0.01903 9.27032 Y15 1.17686 0.00001 0.00000 -0.01587 -0.01625 1.16061 Z15 3.50332 -0.00025 0.00000 -0.00497 -0.00195 3.50137 X16 8.72654 -0.00021 0.00000 -0.01781 -0.01725 8.70929 Y16 -4.02313 0.00013 0.00000 -0.01084 -0.01121 -4.03434 Z16 3.67132 -0.00006 0.00000 -0.00256 -0.00262 3.66870 X17 9.34855 -0.00001 0.00000 -0.01419 -0.01361 9.33494 Y17 -3.93319 0.00004 0.00000 -0.01067 -0.01235 -3.94553 Z17 5.66257 0.00004 0.00000 -0.00357 -0.00357 5.65900 X18 10.38247 -0.00004 0.00000 -0.01635 -0.01571 10.36676 Y18 -3.63540 -0.00016 0.00000 -0.02537 -0.02536 -3.66076 Z18 2.47606 0.00011 0.00000 -0.00497 -0.00481 2.47125 X19 8.09491 -0.00022 0.00000 -0.03219 -0.03200 8.06291 Y19 -5.96890 -0.00027 0.00000 -0.00762 -0.00766 -5.97655 Z19 3.31024 -0.00002 0.00000 0.00283 0.00162 3.31186 X20 4.32761 0.00006 0.00000 -0.00584 -0.00504 4.32257 Y20 -2.79037 -0.00034 0.00000 0.01160 0.01125 -2.77912 Z20 5.04208 -0.00017 0.00000 0.00180 0.00247 5.04455 X21 5.04758 0.00009 0.00000 0.00078 0.00156 5.04914 Y21 -2.80905 -0.00011 0.00000 -0.00502 -0.00667 -2.81572 Z21 7.00160 -0.00002 0.00000 -0.00072 -0.00007 7.00153 X22 3.51280 -0.00005 0.00000 -0.02123 -0.02079 3.49202 Y22 -4.65639 -0.00001 0.00000 0.02027 0.02031 -4.63608 Z22 4.66126 -0.00018 0.00000 -0.00641 -0.00684 4.65442 X23 2.82231 -0.00003 0.00000 0.00361 0.00469 2.82699 Y23 -1.35805 -0.00013 0.00000 0.02257 0.02257 -1.33548 Z23 4.91483 0.00005 0.00000 0.01430 0.01583 4.93065 X24 4.99072 -0.00000 0.00000 -0.02833 -0.02788 4.96284 Y24 -4.74168 0.00000 0.00000 0.00485 0.00838 -4.73331 Z24 -1.69873 0.00030 0.00000 0.00848 0.00799 -1.69073 X25 3.46711 0.00033 0.00000 -0.02679 -0.02668 3.44043 Y25 -6.44946 -0.00025 0.00000 0.00913 0.01186 -6.43760 Z25 0.11801 -0.00011 0.00000 0.01371 0.01221 0.13022 X26 2.82287 0.00009 0.00000 -0.02772 -0.02792 2.79495 Y26 -8.12053 0.00012 0.00000 0.00812 0.01162 -8.10892 Z26 -0.95320 -0.00002 0.00000 0.01587 0.01338 -0.93983 X27 1.78938 -0.00093 0.00000 -0.02735 -0.02705 1.76233 Y27 -5.45824 0.00033 0.00000 0.01268 0.01530 -5.44294 Z27 0.84803 0.00023 0.00000 0.01063 0.00972 0.85774 X28 4.60569 0.00012 0.00000 -0.02799 -0.02802 4.57767 Y28 -7.13191 -0.00004 0.00000 0.01091 0.01248 -7.11943 Z28 1.71300 0.00044 0.00000 0.01585 0.01394 1.72694 X29 3.28950 -0.00020 0.00000 -0.03952 -0.03900 3.25049 Y29 -4.37034 -0.00027 0.00000 0.00917 0.01442 -4.35592 Z29 -4.05979 0.00004 0.00000 0.01678 0.01651 -4.04328 X30 2.46505 0.00003 0.00000 -0.03256 -0.03239 2.43266 Y30 -6.22734 0.00013 0.00000 0.00760 0.01329 -6.21404 Z30 -4.54259 0.00005 0.00000 0.01144 0.01006 -4.53253 X31 4.33688 -0.00006 0.00000 -0.05113 -0.05047 4.28641 Y31 -3.71198 0.00015 0.00000 0.02310 0.02914 -3.68285 Z31 -5.72025 -0.00020 0.00000 0.01462 0.01475 -5.70550 X32 1.72430 -0.00055 0.00000 -0.04456 -0.04379 1.68051 Y32 -3.04968 0.00023 0.00000 -0.00032 0.00499 -3.04469 Z32 -3.67966 0.00007 0.00000 0.03195 0.03245 -3.64721 X33 7.40204 -0.00008 0.00000 -0.03504 -0.03487 7.36717 Y33 -6.17232 -0.00009 0.00000 -0.00136 0.00218 -6.17014 Z33 -2.48835 -0.00008 0.00000 -0.00178 -0.00311 -2.49146 X34 6.81556 -0.00004 0.00000 -0.04161 -0.04180 6.77376 Y34 -8.03429 -0.00002 0.00000 -0.00228 0.00181 -8.03249 Z34 -3.23196 -0.00002 0.00000 0.00574 0.00330 -3.22866 X35 8.70017 -0.00008 0.00000 -0.02732 -0.02722 8.67295 Y35 -6.51280 0.00015 0.00000 0.00103 0.00338 -6.50943 Z35 -0.89998 -0.00013 0.00000 -0.00777 -0.00929 -0.90927 X36 8.44610 -0.00005 0.00000 -0.04049 -0.04013 8.40597 Y36 -5.20560 0.00005 0.00000 -0.00694 -0.00271 -5.20831 Z36 -4.00150 -0.00021 0.00000 -0.00923 -0.00999 -4.01149 X37 7.83141 -0.00001 0.00000 -0.00267 -0.00125 7.83016 Y37 0.36270 0.00006 0.00000 -0.01296 -0.00987 0.35283 Z37 -1.89302 -0.00027 0.00000 -0.00537 -0.00283 -1.89585 X38 10.61556 -0.00017 0.00000 -0.00387 -0.00261 10.61296 Y38 -0.43657 -0.00013 0.00000 -0.01182 -0.00946 -0.44604 Z38 -1.56084 0.00012 0.00000 0.00510 0.00717 -1.55366 X39 11.75659 -0.00007 0.00000 -0.00260 -0.00112 11.75547 Y39 0.64792 0.00004 0.00000 -0.02092 -0.01797 0.62995 Z39 -2.93285 -0.00004 0.00000 -0.00116 0.00156 -2.93129 X40 10.92867 0.00006 0.00000 -0.00230 -0.00142 10.92725 Y40 -2.45692 0.00027 0.00000 -0.01411 -0.01160 -2.46852 Z40 -1.94053 0.00020 0.00000 0.01996 0.02083 -1.91970 X41 11.34930 0.00008 0.00000 -0.00648 -0.00513 11.34417 Y41 -0.00449 0.00028 0.00000 0.00319 0.00428 -0.00021 Z41 0.33367 0.00031 0.00000 0.00313 0.00547 0.33914 X42 7.53781 0.00023 0.00000 -0.00256 -0.00059 7.53722 Y42 3.20508 -0.00059 0.00000 -0.01251 -0.00974 3.19534 Z42 -1.24981 0.00021 0.00000 -0.01173 -0.00751 -1.25732 X43 8.99992 0.00000 0.00000 -0.00029 0.00187 9.00179 Y43 4.21992 -0.00001 0.00000 -0.01361 -0.01047 4.20944 Z43 -2.34201 0.00004 0.00000 -0.00978 -0.00495 -2.34697 X44 7.78804 0.00005 0.00000 -0.00623 -0.00418 7.78386 Y44 3.68417 -0.00004 0.00000 -0.01125 -0.00971 3.67447 Z44 0.74728 0.00027 0.00000 -0.01111 -0.00660 0.74069 X45 5.67425 -0.00039 0.00000 -0.00260 -0.00050 5.67376 Y45 3.89517 -0.00013 0.00000 -0.01445 -0.01095 3.88422 Z45 -1.85837 -0.00024 0.00000 -0.01636 -0.01173 -1.87010 X46 7.16508 -0.00027 0.00000 0.00248 0.00388 7.16897 Y46 0.21168 -0.00012 0.00000 -0.02292 -0.01802 0.19367 Z46 -4.73631 -0.00008 0.00000 -0.00596 -0.00352 -4.73984 X47 8.25939 -0.00008 0.00000 0.00811 0.00980 8.26919 Y47 1.70020 -0.00006 0.00000 -0.02994 -0.02467 1.67553 Z47 -5.70671 -0.00003 0.00000 -0.01031 -0.00699 -5.71370 X48 5.13816 0.00043 0.00000 0.00492 0.00640 5.14455 Y48 0.58907 -0.00026 0.00000 -0.01776 -0.01227 0.57680 Z48 -5.06352 -0.00001 0.00000 -0.01058 -0.00792 -5.07145 X49 7.68386 0.00008 0.00000 -0.00292 -0.00187 7.68199 Y49 -1.60232 -0.00034 0.00000 -0.02848 -0.02316 -1.62548 Z49 -5.59904 -0.00005 0.00000 0.00175 0.00312 -5.59592 X50 -5.61209 0.00020 0.00000 0.01854 0.01923 -5.59287 Y50 -3.43093 0.00035 0.00000 0.00230 0.00498 -3.42595 Z50 3.14099 0.00022 0.00000 -0.00669 -0.00644 3.13455 X51 -3.01871 -0.00050 0.00000 0.02567 0.02611 -2.99260 Y51 -4.65325 -0.00009 0.00000 0.01727 0.01911 -4.63414 Z51 3.73732 -0.00048 0.00000 -0.01424 -0.01470 3.72262 X52 -3.11569 -0.00004 0.00000 0.02703 0.02733 -3.08836 Y52 -5.37198 -0.00002 0.00000 -0.00636 -0.00565 -5.37763 Z52 5.69450 -0.00008 0.00000 -0.02278 -0.02367 5.67083 X53 -1.48331 0.00019 0.00000 0.01198 0.01270 -1.47061 Y53 -3.24650 0.00040 0.00000 0.03446 0.03606 -3.21045 Z53 3.63495 -0.00020 0.00000 0.00469 0.00508 3.64004 X54 -2.54828 0.00030 0.00000 0.04521 0.04535 -2.50293 Y54 -6.25756 -0.00005 0.00000 0.03758 0.04006 -6.21750 Z54 2.51424 -0.00055 0.00000 -0.03322 -0.03461 2.47963 X55 -7.69541 0.00030 0.00000 0.02951 0.02979 -7.66562 Y55 -5.46230 -0.00010 0.00000 -0.00954 -0.00654 -5.46884 Z55 3.29973 -0.00030 0.00000 -0.01135 -0.01231 3.28741 X56 -7.72244 0.00006 0.00000 0.02399 0.02414 -7.69830 Y56 -6.19432 0.00009 0.00000 -0.00356 -0.00172 -6.19604 Z56 5.25557 0.00003 0.00000 -0.00915 -0.01054 5.24503 X57 -7.33697 0.00005 0.00000 0.04256 0.04254 -7.29443 Y57 -7.07438 -0.00036 0.00000 -0.01159 -0.00792 -7.08230 Z57 2.04104 -0.00025 0.00000 -0.00572 -0.00764 2.03341 X58 -9.58906 0.00003 0.00000 0.02770 0.02813 -9.56093 Y58 -4.71106 0.00003 0.00000 -0.02004 -0.01643 -4.72748 Z58 2.88537 -0.00022 0.00000 -0.02269 -0.02322 2.86215 X59 -6.05104 0.00014 0.00000 0.00969 0.01073 -6.04031 Y59 -1.51088 -0.00036 0.00000 -0.00227 -0.00078 -1.51166 Z59 5.30050 0.00028 0.00000 -0.00409 -0.00270 5.29780 X60 -5.73628 0.00010 0.00000 0.02880 0.02964 -5.70664 Y60 -2.50982 -0.00006 0.00000 0.00026 0.00062 -2.50920 Z60 7.10401 -0.00002 0.00000 -0.00596 -0.00516 7.09884 X61 -7.98992 -0.00025 0.00000 0.00165 0.00283 -7.98709 Y61 -0.77519 -0.00015 0.00000 -0.02237 -0.02053 -0.79572 Z61 5.33277 0.00003 0.00000 0.00464 0.00645 5.33922 X62 -4.70571 0.00015 0.00000 -0.00740 -0.00605 -4.71177 Y62 0.08017 0.00020 0.00000 0.01255 0.01386 0.09403 Z62 5.19542 0.00009 0.00000 -0.00949 -0.00715 5.18828 X63 -5.66196 0.00036 0.00000 0.02069 0.02130 -5.64066 Y63 -3.86138 -0.00007 0.00000 -0.00421 0.00197 -3.85941 Z63 -2.74012 -0.00005 0.00000 -0.00057 -0.00057 -2.74069 X64 -8.31252 0.00029 0.00000 0.01983 0.02025 -8.29227 Y64 -4.90728 0.00003 0.00000 -0.00137 0.00568 -4.90159 Z64 -3.34445 0.00015 0.00000 -0.00254 -0.00317 -3.34762 X65 -8.09372 -0.00003 0.00000 0.01785 0.01799 -8.07573 Y65 -6.36757 -0.00001 0.00000 -0.00310 0.00478 -6.36279 Z65 -4.82117 -0.00005 0.00000 -0.00117 -0.00266 -4.82383 X66 -9.59490 -0.00004 0.00000 0.02492 0.02562 -9.56928 Y66 -3.45669 0.00068 0.00000 0.00218 0.00992 -3.44676 Z66 -4.09583 -0.00020 0.00000 -0.00579 -0.00556 -4.10139 X67 -9.21807 -0.00015 0.00000 0.01410 0.01434 -9.20373 Y67 -5.80554 0.00013 0.00000 0.00304 0.00929 -5.79625 Z67 -1.70162 -0.00001 0.00000 -0.00329 -0.00445 -1.70606 X68 -4.55516 0.00011 0.00000 0.02016 0.02103 -4.53413 Y68 -2.57469 -0.00005 0.00000 -0.00422 0.00317 -2.57152 Z68 -5.12908 0.00011 0.00000 -0.00066 0.00010 -5.12898 X69 -4.50329 -0.00004 0.00000 0.01467 0.01526 -4.48803 Y69 -4.02583 0.00002 0.00000 -0.00243 0.00584 -4.01999 Z69 -6.62887 -0.00006 0.00000 -0.00270 -0.00279 -6.63167 X70 -2.61047 0.00008 0.00000 0.02156 0.02256 -2.58791 Y70 -1.91864 -0.00002 0.00000 -0.00786 -0.00105 -1.91969 Z70 -4.78455 0.00001 0.00000 -0.00295 -0.00179 -4.78635 X71 -5.66850 -0.00005 0.00000 0.02165 0.02282 -5.64568 Y71 -0.98091 0.00011 0.00000 -0.00121 0.00681 -0.97410 Z71 -5.83955 0.00008 0.00000 0.00355 0.00526 -5.83428 X72 -3.87833 -0.00072 0.00000 0.02063 0.02081 -3.85752 Y72 -6.12340 -0.00022 0.00000 -0.00434 0.00120 -6.12220 Z72 -2.23442 -0.00024 0.00000 -0.00025 -0.00159 -2.23601 X73 -3.70006 -0.00014 0.00000 0.01190 0.01188 -3.68819 Y73 -7.19671 0.00013 0.00000 -0.00680 -0.00023 -7.19695 Z73 -4.01582 0.00006 0.00000 0.00049 -0.00148 -4.01730 X74 -4.60389 -0.00006 0.00000 0.02543 0.02535 -4.57854 Y74 -7.42699 -0.00017 0.00000 -0.00170 0.00312 -7.42387 Z74 -0.79274 0.00043 0.00000 0.00516 0.00305 -0.78969 X75 -1.97994 0.00149 0.00000 0.02561 0.02592 -1.95403 Y75 -5.47200 0.00027 0.00000 -0.00579 -0.00093 -5.47293 Z75 -1.69027 0.00047 0.00000 -0.00848 -0.00943 -1.69970 X76 -8.11099 -0.00035 0.00000 -0.00684 -0.00534 -8.11633 Y76 0.78671 0.00009 0.00000 -0.01746 -0.01238 0.77433 Z76 -0.08580 0.00000 0.00000 -0.00543 -0.00269 -0.08849 X77 -7.52820 0.00002 0.00000 -0.01504 -0.01311 -7.54132 Y77 3.06467 0.00005 0.00000 -0.01046 -0.00652 3.05815 Z77 1.66389 0.00045 0.00000 -0.01066 -0.00656 1.65733 X78 -8.84253 0.00008 0.00000 0.02047 0.02270 -8.81983 Y78 4.59417 0.00005 0.00000 0.00550 0.01003 4.60420 Z78 1.12567 -0.00016 0.00000 -0.05140 -0.04639 1.07928 X79 -5.58616 -0.00030 0.00000 0.00069 0.00275 -5.58341 Y79 3.75507 -0.00020 0.00000 -0.03824 -0.03455 3.72052 Z79 1.40685 0.00034 0.00000 0.03623 0.04073 1.44758 X80 -7.84113 -0.00020 0.00000 -0.07255 -0.07070 -7.91183 Y80 2.67297 0.00039 0.00000 0.00397 0.00679 2.67976 Z80 3.67208 -0.00037 0.00000 -0.01640 -0.01253 3.65955 X81 -10.77524 0.00028 0.00000 -0.00058 0.00072 -10.77452 Y81 -0.20846 -0.00010 0.00000 -0.02526 -0.02005 -0.22851 Z81 0.55140 -0.00000 0.00000 0.00759 0.00972 0.56112 X82 -12.13143 -0.00003 0.00000 -0.00637 -0.00477 -12.13620 Y82 1.33397 0.00007 0.00000 -0.03120 -0.02550 1.30847 Z82 0.17201 -0.00000 0.00000 0.00248 0.00553 0.17754 X83 -10.96788 -0.00001 0.00000 0.00694 0.00814 -10.95973 Y83 -0.71629 0.00017 0.00000 -0.01194 -0.00789 -0.72418 Z83 2.55730 0.00025 0.00000 0.01191 0.01376 2.57106 X84 -11.34277 -0.00002 0.00000 0.00052 0.00151 -11.34127 Y84 -1.84117 -0.00006 0.00000 -0.03383 -0.02783 -1.86900 Z84 -0.60126 0.00015 0.00000 0.01930 0.02046 -0.58080 X85 -8.15269 0.00017 0.00000 -0.02008 -0.01837 -8.17106 Y85 1.90337 -0.00050 0.00000 -0.03730 -0.03059 1.87278 Z85 -2.78966 -0.00006 0.00000 -0.01323 -0.00984 -2.79951 X86 -9.43587 0.00001 0.00000 -0.02429 -0.02226 -9.45813 Y86 3.54711 0.00005 0.00000 -0.04052 -0.03358 3.51354 Z86 -2.77489 -0.00001 0.00000 -0.02219 -0.01783 -2.79272 X87 -8.87407 -0.00042 0.00000 -0.02167 -0.02021 -8.89428 Y87 0.56748 -0.00070 0.00000 -0.05183 -0.04416 0.52333 Z87 -4.20288 -0.00031 0.00000 0.00015 0.00274 -4.20014 X88 -6.25913 -0.00056 0.00000 -0.02443 -0.02259 -6.28171 Y88 2.56464 -0.00077 0.00000 -0.03817 -0.03148 2.53316 Z88 -3.36737 -0.00023 0.00000 -0.02719 -0.02340 -3.39077 Item Value Threshold Converged? Maximum Force 0.001491 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.070704 0.001800 NO RMS Displacement 0.018223 0.001200 NO Predicted change in Energy=-3.845671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000951 0.922660 -0.010067 2 16 0 0.141457 2.084350 -2.182230 3 16 0 -1.129245 3.269056 -1.119951 4 16 0 0.027186 4.570710 -0.009235 5 16 0 1.143466 3.230831 1.106242 6 16 0 -0.165713 2.082908 2.159809 7 15 0 2.888490 -0.848852 -0.025964 8 15 0 -2.884710 -0.855364 0.026955 9 7 0 1.514660 -0.073484 0.043215 10 7 0 -1.502178 -0.096435 -0.062808 11 6 0 3.482270 -1.101900 1.755166 12 6 0 3.972961 0.259395 2.306594 13 1 0 4.165228 0.126448 3.385590 14 1 0 3.195544 1.035518 2.192067 15 1 0 4.906862 0.605938 1.845264 16 6 0 4.604880 -2.142291 1.941694 17 1 0 4.936863 -2.092990 2.994524 18 1 0 5.481855 -1.948014 1.306808 19 1 0 4.260757 -3.169941 1.755988 20 6 0 2.285346 -1.471668 2.669694 21 1 0 2.670597 -1.488877 3.705037 22 1 0 1.843831 -2.454070 2.466323 23 1 0 1.495312 -0.706408 2.607906 24 6 0 2.619456 -2.516329 -0.891831 25 6 0 1.812886 -3.413998 0.074901 26 1 0 1.469212 -4.299350 -0.488613 27 1 0 0.926164 -2.884910 0.459109 28 1 0 2.414663 -3.773586 0.920389 29 6 0 1.712736 -2.318385 -2.136597 30 1 0 1.277907 -3.301562 -2.392427 31 1 0 2.260906 -1.965690 -3.017615 32 1 0 0.883404 -1.622367 -1.928301 33 6 0 3.890017 -3.280238 -1.314417 34 1 0 3.573841 -4.266236 -1.701543 35 1 0 4.581316 -3.458747 -0.477194 36 1 0 4.440057 -2.774533 -2.120619 37 6 0 4.141751 0.171969 -1.009036 38 6 0 5.613685 -0.253038 -0.827914 39 1 0 6.218780 0.313182 -1.558970 40 1 0 5.777838 -1.324136 -1.018759 41 1 0 6.001842 -0.015056 0.172757 42 6 0 3.989818 1.677382 -0.675209 43 1 0 4.765397 2.210957 -1.253912 44 1 0 4.121632 1.933620 0.381281 45 1 0 3.004153 2.042871 -0.999734 46 6 0 3.790536 0.084213 -2.513496 47 1 0 4.373822 0.865850 -3.031471 48 1 0 2.719510 0.288483 -2.688716 49 1 0 4.059856 -0.880203 -2.964044 50 6 0 -2.963093 -1.806894 1.663960 51 6 0 -1.588052 -2.447961 1.975874 52 1 0 -1.638667 -2.838433 3.007955 53 1 0 -0.781270 -1.696216 1.929455 54 1 0 -1.331017 -3.288151 1.320246 55 6 0 -4.061911 -2.885653 1.748706 56 1 0 -4.079126 -3.267551 2.785711 57 1 0 -3.867605 -3.741669 1.087343 58 1 0 -5.064304 -2.492084 1.523348 59 6 0 -3.197076 -0.790274 2.806060 60 1 0 -3.020762 -1.315825 3.760462 61 1 0 -4.226538 -0.409416 2.827717 62 1 0 -2.492493 0.057933 2.745197 63 6 0 -2.991223 -2.044874 -1.444410 64 6 0 -4.395676 -2.594626 -1.762967 65 1 0 -4.283146 -3.370243 -2.542078 66 1 0 -5.070300 -1.824607 -2.163466 67 1 0 -4.878216 -3.064730 -0.892609 68 6 0 -2.405374 -1.367974 -2.710582 69 1 0 -2.383032 -2.136726 -3.503652 70 1 0 -1.374692 -1.024475 -2.531022 71 1 0 -2.992278 -0.522595 -3.085713 72 6 0 -2.049672 -3.243318 -1.174742 73 1 0 -1.961863 -3.814837 -2.115839 74 1 0 -2.431920 -3.929278 -0.407172 75 1 0 -1.041523 -2.900843 -0.892668 76 6 0 -4.295592 0.413551 -0.046749 77 6 0 -3.988323 1.624089 0.873494 78 1 0 -4.663581 2.442641 0.565848 79 1 0 -2.951674 1.972336 0.760724 80 1 0 -4.183946 1.427172 1.933728 81 6 0 -5.702976 -0.113522 0.299567 82 1 0 -6.422173 0.700597 0.094873 83 1 0 -5.800655 -0.372674 1.363979 84 1 0 -6.004984 -0.982748 -0.302061 85 6 0 -4.324572 0.990882 -1.482951 86 1 0 -5.004028 1.860423 -1.481250 87 1 0 -4.709203 0.275446 -2.221849 88 1 0 -3.324363 1.337589 -1.797575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1117484 0.0741208 0.0599148 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6853.4953977929 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204410 LenP2D= 378413. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 3.03D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000773 -0.000385 0.001170 Ang= 0.17 deg. ExpMin= 3.27D-02 ExpMax= 2.12D+05 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Inv3: Mode=1 IEnd= 63783963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2480 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1054. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3969 594. Error on total polarization charges = 0.02632 SCF Done: E(RMN15L) = -4579.02283761 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204410 LenP2D= 378413. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 -0.000203954 0.000344921 -0.000020375 2 16 -0.000186774 0.000093043 -0.000093928 3 16 0.000440265 0.000156730 0.000116399 4 16 0.000341758 0.000137472 0.000160363 5 16 -0.000266219 0.000086651 0.000017661 6 16 -0.000013990 0.000046910 -0.000022405 7 15 0.000189294 0.000070702 0.000097972 8 15 -0.000064319 0.000117730 0.000007329 9 7 -0.000009594 0.000078759 -0.000112889 10 7 0.000159422 -0.000183827 0.000110046 11 6 0.000025813 0.000109398 0.000084204 12 6 0.000000434 0.000030355 -0.000067075 13 1 -0.000019486 -0.000003234 0.000008839 14 1 0.000116532 -0.000042167 -0.000054969 15 1 0.000166220 -0.000015489 -0.000087916 16 6 -0.000095954 0.000034763 -0.000034718 17 1 -0.000015596 0.000003421 0.000008971 18 1 -0.000047270 -0.000087803 0.000049016 19 1 -0.000103987 -0.000091303 -0.000002289 20 6 0.000002534 -0.000128864 -0.000054154 21 1 0.000019562 -0.000050629 -0.000029980 22 1 -0.000024318 0.000039850 -0.000066195 23 1 0.000014531 -0.000048554 0.000035012 24 6 -0.000020059 0.000016101 0.000112901 25 6 0.000105603 -0.000084208 -0.000035280 26 1 0.000012262 0.000052086 0.000001996 27 1 -0.000364303 0.000134817 0.000097826 28 1 0.000020808 -0.000006108 0.000179106 29 6 -0.000110705 -0.000069262 0.000019525 30 1 -0.000011147 0.000068753 0.000025453 31 1 -0.000075038 0.000070744 -0.000043345 32 1 -0.000198917 0.000075924 0.000041814 33 6 -0.000057888 -0.000033285 -0.000033834 34 1 -0.000047878 -0.000001131 -0.000000281 35 1 -0.000055881 0.000055941 -0.000063404 36 1 -0.000060672 0.000003038 -0.000076074 37 6 -0.000009069 0.000017410 -0.000102350 38 6 -0.000059196 -0.000062221 0.000058004 39 1 -0.000032761 -0.000008363 -0.000008422 40 1 0.000017228 0.000111152 0.000094466 41 1 0.000020694 0.000103777 0.000103459 42 6 0.000091497 -0.000236155 0.000074353 43 1 0.000000800 -0.000013360 0.000010705 44 1 0.000016822 -0.000026178 0.000093687 45 1 -0.000147285 -0.000055264 -0.000092293 46 6 -0.000104508 -0.000063729 -0.000037494 47 1 -0.000026498 -0.000050267 -0.000014483 48 1 0.000182593 -0.000114768 -0.000009594 49 1 0.000020649 -0.000141243 -0.000015714 50 6 0.000090927 0.000129922 0.000076623 51 6 -0.000130237 -0.000047892 -0.000211198 52 1 0.000018326 0.000005704 -0.000097604 53 1 0.000031720 0.000121615 -0.000063233 54 1 0.000114823 0.000089991 -0.000171452 55 6 0.000133393 -0.000046072 -0.000136543 56 1 0.000040050 0.000032440 -0.000001764 57 1 0.000048277 -0.000131782 -0.000094083 58 1 0.000056446 -0.000007696 -0.000099045 59 6 0.000054474 -0.000120333 0.000123070 60 1 0.000054251 -0.000004206 -0.000033273 61 1 -0.000053034 -0.000092289 0.000012172 62 1 0.000028704 0.000051629 0.000033207 63 6 0.000154639 -0.000016077 -0.000019322 64 6 0.000121821 0.000019149 0.000053434 65 1 0.000004929 -0.000003744 -0.000019277 66 1 0.000014197 0.000252261 -0.000081209 67 1 -0.000042481 0.000056614 -0.000012008 68 6 0.000058853 -0.000009318 0.000039680 69 1 -0.000005057 0.000012075 -0.000023873 70 1 0.000041526 -0.000011453 -0.000001080 71 1 -0.000001138 0.000043137 0.000034231 72 6 -0.000255029 -0.000085956 -0.000099655 73 1 -0.000042916 0.000049074 0.000026375 74 1 -0.000001025 -0.000059445 0.000164144 75 1 0.000566116 0.000097360 0.000173399 76 6 -0.000144775 0.000007717 -0.000020081 77 6 0.000035752 0.000196094 0.000313703 78 1 0.000219683 -0.000140644 -0.000011128 79 1 -0.000365442 -0.000165517 0.000224851 80 1 -0.000070783 0.000244759 -0.000431676 81 6 0.000106602 -0.000069459 0.000009088 82 1 -0.000011559 -0.000001575 0.000007208 83 1 0.000002168 0.000060912 0.000081642 84 1 -0.000001499 -0.000033987 0.000081352 85 6 0.000047933 -0.000235720 -0.000043002 86 1 -0.000012656 -0.000016680 -0.000014243 87 1 -0.000167085 -0.000272788 -0.000092025 88 1 -0.000272950 -0.000340850 -0.000107053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566116 RMS 0.000117189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -3.84D-04 DEPred=-3.85D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 5.0454D-01 8.8826D-01 Trust test= 9.98D-01 RLast= 2.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00008 0.00014 0.00027 0.00041 0.00054 Eigenvalues --- 0.00059 0.00074 0.00100 0.00110 0.00125 Eigenvalues --- 0.00128 0.00168 0.00175 0.00185 0.00210 Eigenvalues --- 0.00212 0.00228 0.00272 0.00289 0.00296 Eigenvalues --- 0.00300 0.00317 0.00327 0.00330 0.00451 Eigenvalues --- 0.00459 0.00499 0.00551 0.00555 0.00572 Eigenvalues --- 0.00606 0.00620 0.00627 0.00638 0.00648 Eigenvalues --- 0.00658 0.00684 0.00694 0.00697 0.00721 Eigenvalues --- 0.00734 0.00791 0.00803 0.00812 0.00835 Eigenvalues --- 0.00842 0.00873 0.00914 0.00925 0.00934 Eigenvalues --- 0.00958 0.01077 0.01094 0.01114 0.01210 Eigenvalues --- 0.01229 0.01338 0.01342 0.01360 0.01377 Eigenvalues --- 0.01462 0.01488 0.01506 0.01554 0.01678 Eigenvalues --- 0.01701 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03995 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05298 0.05303 0.05354 0.05379 Eigenvalues --- 0.05459 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05890 0.05914 0.05934 Eigenvalues --- 0.05947 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07163 0.08097 0.10220 0.10376 0.10419 Eigenvalues --- 0.10432 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10698 0.10717 0.10725 Eigenvalues --- 0.10757 0.10797 0.10800 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10939 0.10963 Eigenvalues --- 0.11013 0.11253 0.11510 0.11667 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16880 0.16954 0.16992 0.17099 0.17450 Eigenvalues --- 0.17494 0.18009 0.18038 0.18055 0.18092 Eigenvalues --- 0.18244 0.18351 0.18823 0.19974 0.20025 Eigenvalues --- 0.20050 0.20113 0.21553 0.21601 0.23235 Eigenvalues --- 0.26155 0.26288 0.26395 0.26479 0.26992 Eigenvalues --- 0.34121 0.34352 0.35784 0.37317 0.37533 Eigenvalues --- 0.38103 0.38805 0.38937 0.39006 0.39179 Eigenvalues --- 0.39245 0.39291 0.40043 0.40161 0.40253 Eigenvalues --- 0.40282 0.46147 0.48032 0.48055 0.48375 Eigenvalues --- 0.48537 0.52493 0.62727 0.62873 0.62907 Eigenvalues --- 0.62988 0.63443 0.63501 0.65903 0.66123 Eigenvalues --- 0.66688 0.66939 0.67068 0.67098 0.69677 Eigenvalues --- 0.69681 0.69836 0.69857 0.70352 0.70442 Eigenvalues --- 0.77136 0.77211 0.77481 0.79862 0.80101 Eigenvalues --- 0.80371 0.80540 0.80734 0.80803 0.80914 Eigenvalues --- 0.81116 0.81262 0.81573 0.81803 0.81891 Eigenvalues --- 0.81932 0.82114 0.82141 0.82252 0.82377 Eigenvalues --- 0.82554 0.82614 0.82831 0.83281 0.85516 Eigenvalues --- 0.85727 0.85853 0.86066 0.86223 0.86453 Eigenvalues --- 0.86932 0.87091 0.87344 0.87432 0.87714 Eigenvalues --- 0.87805 0.88954 1.02758 RFO step: Lambda=-9.89523650D-05 EMin= 8.00112480D-05 Quartic linear search produced a step of 1.01261. B after Tr= -0.000228 0.002554 0.006093 Rot= 1.000000 -0.000659 0.000004 -0.000013 Ang= -0.08 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00108 -0.00020 -0.00198 0.00117 -0.00108 0.00000 Y1 1.75147 0.00034 0.02530 0.01677 0.04462 1.79608 Z1 -0.01020 -0.00002 0.00200 0.01707 0.02753 0.01733 X2 0.26563 -0.00019 -0.01590 0.00088 -0.01532 0.25031 Y2 3.95866 0.00009 0.03627 0.03700 0.08120 4.03986 Z2 -4.10866 -0.00009 0.00588 0.02787 0.04516 -4.06350 X3 -2.14140 0.00044 0.01866 -0.00768 0.01060 -2.13080 Y3 6.18731 0.00016 0.05036 0.01769 0.07321 6.26052 Z3 -2.09688 0.00012 0.03310 0.03850 0.08593 -2.01095 X4 0.03769 0.00034 0.04941 -0.01043 0.03852 0.07621 Y4 8.64533 0.00014 0.02967 0.01322 0.04533 8.69066 Z4 0.01059 0.00016 0.02538 0.04643 0.08936 0.09995 X5 2.15029 -0.00027 0.01785 0.00222 0.01967 2.16996 Y5 6.11144 0.00009 0.00406 0.00881 0.01261 6.12405 Z5 2.11312 0.00002 0.02651 0.02863 0.06931 2.18243 X6 -0.32115 -0.00001 -0.00859 0.00834 -0.00061 -0.32176 Y6 3.93200 0.00005 0.01695 0.00029 0.01434 3.94633 Z6 4.09611 -0.00002 0.00717 0.02685 0.04532 4.14143 X7 5.46405 0.00019 -0.00926 -0.00961 -0.01906 5.44499 Y7 -1.58585 0.00007 0.00742 0.00120 0.01137 -1.57448 Z7 -0.04533 0.00010 0.00280 0.00102 0.00787 -0.03746 X8 -5.44575 -0.00006 0.01071 0.00925 0.01977 -5.42598 Y8 -1.61894 0.00012 0.00417 0.00295 0.00948 -1.60945 Z8 0.04619 0.00001 -0.00267 -0.00779 -0.00653 0.03966 X9 2.86503 -0.00001 0.00015 -0.00168 -0.00176 2.86327 Y9 -0.12587 0.00008 0.02588 0.01348 0.04185 -0.08402 Z9 0.08747 -0.00011 0.00179 0.01485 0.02264 0.11011 X10 -2.83571 0.00016 0.00620 -0.00153 0.00444 -2.83127 Y10 -0.17939 -0.00018 0.01338 0.02294 0.03896 -0.14044 Z10 -0.11742 0.00011 -0.00152 -0.00188 0.00248 -0.11494 X11 6.58444 0.00003 -0.00476 0.00559 0.00064 6.58507 Y11 -2.07130 0.00011 0.00303 -0.00536 -0.00397 -2.07527 Z11 3.32004 0.00008 -0.00008 -0.00492 -0.00159 3.31845 X12 7.50607 0.00000 0.01315 0.03489 0.04777 7.55384 Y12 0.50000 0.00003 -0.00271 -0.01302 -0.01873 0.48127 Z12 4.36996 -0.00007 -0.00220 -0.01143 -0.00684 4.36312 X13 7.86830 -0.00002 0.00837 0.04596 0.05404 7.92235 Y13 0.24377 -0.00000 -0.00269 -0.01579 -0.02416 0.21962 Z13 6.40855 0.00001 -0.00124 -0.01382 -0.00861 6.39993 X14 6.03437 0.00012 0.02433 0.04645 0.07047 6.10484 Y14 1.96449 -0.00004 0.00746 0.00013 0.00483 1.96932 Z14 4.15648 -0.00005 -0.00588 -0.00207 0.00078 4.15727 X15 9.27032 0.00017 0.01927 0.03495 0.05394 9.32426 Y15 1.16061 -0.00002 -0.01646 -0.02833 -0.04658 1.11403 Z15 3.50137 -0.00009 -0.00197 -0.02234 -0.01669 3.48468 X16 8.70929 -0.00010 -0.01747 -0.00892 -0.02653 8.68275 Y16 -4.03434 0.00003 -0.01135 -0.02351 -0.03689 -4.07123 Z16 3.66870 -0.00003 -0.00265 -0.01849 -0.02035 3.64835 X17 9.33494 -0.00002 -0.01378 0.00724 -0.00671 9.32823 Y17 -3.94553 0.00000 -0.01250 -0.02745 -0.04458 -3.99011 Z17 5.65900 0.00001 -0.00362 -0.02346 -0.02618 5.63282 X18 10.36676 -0.00005 -0.01591 -0.01534 -0.03139 10.33537 Y18 -3.66076 -0.00009 -0.02568 -0.03916 -0.06522 -3.72598 Z18 2.47125 0.00005 -0.00487 -0.03229 -0.03590 2.43535 X19 8.06291 -0.00010 -0.03240 -0.02855 -0.06105 8.00187 Y19 -5.97655 -0.00009 -0.00775 -0.01793 -0.02726 -6.00382 Z19 3.31186 -0.00000 0.00164 -0.01202 -0.01214 3.29972 X20 4.32257 0.00000 -0.00511 0.00976 0.00446 4.32703 Y20 -2.77912 -0.00013 0.01139 0.01746 0.02486 -2.75426 Z20 5.04455 -0.00005 0.00250 0.01008 0.01507 5.05962 X21 5.04914 0.00002 0.00158 0.02187 0.02324 5.07238 Y21 -2.81572 -0.00005 -0.00676 0.01092 -0.00238 -2.81810 Z21 7.00153 -0.00003 -0.00007 0.00535 0.00770 7.00923 X22 3.49202 -0.00002 -0.02105 -0.01178 -0.03297 3.45905 Y22 -4.63608 0.00004 0.02057 0.02574 0.04281 -4.59327 Z22 4.65442 -0.00007 -0.00693 0.01624 0.00938 4.66380 X23 2.82699 0.00001 0.00475 0.02408 0.02859 2.85559 Y23 -1.33548 -0.00005 0.02286 0.03297 0.05191 -1.28357 Z23 4.93065 0.00004 0.01603 0.01936 0.03981 4.97046 X24 4.96284 -0.00002 -0.02823 -0.03806 -0.06638 4.89645 Y24 -4.73331 0.00002 0.00848 0.00414 0.01752 -4.71579 Z24 -1.69073 0.00011 0.00809 0.00272 0.01073 -1.68001 X25 3.44043 0.00011 -0.02702 -0.04393 -0.07101 3.36941 Y25 -6.43760 -0.00008 0.01201 0.02200 0.03646 -6.40114 Z25 0.13022 -0.00004 0.01236 0.01440 0.02444 0.15466 X26 2.79495 0.00001 -0.02828 -0.07848 -0.10677 2.68818 Y26 -8.10892 0.00005 0.01176 0.03130 0.04689 -8.06203 Z26 -0.93983 0.00000 0.01355 0.02048 0.02950 -0.91032 X27 1.76233 -0.00036 -0.02739 -0.02104 -0.04853 1.71380 Y27 -5.44294 0.00013 0.01549 0.04462 0.06153 -5.38141 Z27 0.85774 0.00010 0.00984 0.03237 0.04122 0.89897 X28 4.57767 0.00002 -0.02837 -0.03743 -0.06586 4.51181 Y28 -7.11943 -0.00001 0.01264 0.00612 0.01913 -7.10029 Z28 1.72694 0.00018 0.01412 0.00273 0.01361 1.74055 X29 3.25049 -0.00011 -0.03949 -0.04486 -0.08444 3.16605 Y29 -4.35592 -0.00007 0.01460 0.01954 0.04207 -4.31385 Z29 -4.04328 0.00002 0.01672 0.01010 0.02724 -4.01604 X30 2.43266 -0.00001 -0.03280 -0.08348 -0.11632 2.31634 Y30 -6.21404 0.00007 0.01346 0.03264 0.05465 -6.15940 Z30 -4.53253 0.00003 0.01019 0.02540 0.03358 -4.49895 X31 4.28641 -0.00008 -0.05111 -0.04071 -0.09191 4.19450 Y31 -3.68285 0.00007 0.02950 -0.01028 0.02939 -3.65346 Z31 -5.70550 -0.00004 0.01494 0.00129 0.01753 -5.68797 X32 1.68051 -0.00020 -0.04434 -0.01678 -0.06124 1.61926 Y32 -3.04469 0.00008 0.00506 0.05139 0.06380 -2.98089 Z32 -3.64721 0.00004 0.03286 0.00995 0.04498 -3.60223 X33 7.36717 -0.00006 -0.03531 -0.05690 -0.09225 7.27492 Y33 -6.17014 -0.00003 0.00220 -0.02050 -0.01225 -6.18239 Z33 -2.49146 -0.00003 -0.00315 -0.00846 -0.01362 -2.50508 X34 6.77376 -0.00005 -0.04233 -0.08162 -0.12394 6.64981 Y34 -8.03249 -0.00000 0.00183 -0.01350 -0.00468 -8.03717 Z34 -3.22866 -0.00000 0.00334 -0.00655 -0.00767 -3.23634 X35 8.67295 -0.00006 -0.02756 -0.05273 -0.08035 8.59261 Y35 -6.50943 0.00006 0.00342 -0.03661 -0.02917 -6.53860 Z35 -0.90927 -0.00006 -0.00941 -0.01528 -0.02716 -0.93643 X36 8.40597 -0.00006 -0.04063 -0.05469 -0.09538 8.31059 Y36 -5.20831 0.00000 -0.00274 -0.03124 -0.02589 -5.23420 Z36 -4.01149 -0.00008 -0.01011 -0.01366 -0.02453 -4.03602 X37 7.83016 -0.00001 -0.00126 -0.01013 -0.01161 7.81855 Y37 0.35283 0.00002 -0.00999 -0.01124 -0.01596 0.33687 Z37 -1.89585 -0.00010 -0.00287 -0.01139 -0.00767 -1.90352 X38 10.61296 -0.00006 -0.00264 -0.01475 -0.01759 10.59537 Y38 -0.44604 -0.00006 -0.00958 -0.03641 -0.04108 -0.48712 Z38 -1.55366 0.00006 0.00726 -0.03314 -0.02035 -1.57401 X39 11.75547 -0.00003 -0.00113 -0.01370 -0.01505 11.74042 Y39 0.62995 -0.00001 -0.01819 -0.04433 -0.05575 0.57420 Z39 -2.93129 -0.00001 0.00158 -0.03829 -0.02978 -2.96107 X40 10.92725 0.00002 -0.00144 -0.03750 -0.03908 10.88817 Y40 -2.46852 0.00011 -0.01174 -0.03863 -0.04498 -2.51350 Z40 -1.91970 0.00009 0.02109 -0.04065 -0.01670 -1.93640 X41 11.34417 0.00002 -0.00520 0.00268 -0.00274 11.34142 Y41 -0.00021 0.00010 0.00434 -0.04962 -0.04284 -0.04305 Z41 0.33914 0.00010 0.00554 -0.03733 -0.02567 0.31347 X42 7.53722 0.00009 -0.00060 0.01588 0.01498 7.55220 Y42 3.19534 -0.00024 -0.00986 -0.00905 -0.01449 3.18085 Z42 -1.25732 0.00007 -0.00760 -0.00814 -0.00540 -1.26272 X43 9.00179 0.00000 0.00190 0.00945 0.01103 9.01282 Y43 4.20944 -0.00001 -0.01061 -0.01887 -0.02355 4.18589 Z43 -2.34697 0.00001 -0.00502 -0.02581 -0.01916 -2.36613 X44 7.78386 0.00002 -0.00423 0.04345 0.03889 7.82275 Y44 3.67447 -0.00003 -0.00983 -0.01073 -0.01876 3.65571 Z44 0.74069 0.00009 -0.00668 -0.01131 -0.00703 0.73366 X45 5.67376 -0.00015 -0.00050 0.01333 0.01252 5.68628 Y45 3.88422 -0.00006 -0.01109 0.00409 -0.00184 3.88238 Z45 -1.87010 -0.00009 -0.01188 0.01486 0.01423 -1.85588 X46 7.16897 -0.00010 0.00393 -0.03094 -0.02720 7.14176 Y46 0.19367 -0.00006 -0.01824 -0.00646 -0.01571 0.17796 Z46 -4.73984 -0.00004 -0.00357 -0.00668 -0.00387 -4.74371 X47 8.26919 -0.00003 0.00993 -0.02479 -0.01509 8.25410 Y47 1.67553 -0.00005 -0.02498 -0.01649 -0.03114 1.64439 Z47 -5.71370 -0.00001 -0.00708 -0.01491 -0.01367 -5.72737 X48 5.14455 0.00018 0.00648 -0.03039 -0.02412 5.12044 Y48 0.57680 -0.00011 -0.01243 0.00873 0.00568 0.58247 Z48 -5.07145 -0.00001 -0.00802 0.00603 0.00490 -5.06655 X49 7.68199 0.00002 -0.00189 -0.05060 -0.05264 7.62935 Y49 -1.62548 -0.00014 -0.02345 -0.01120 -0.02452 -1.65000 Z49 -5.59592 -0.00002 0.00316 -0.00818 -0.00106 -5.59698 X50 -5.59287 0.00009 0.01947 0.01212 0.03142 -5.56145 Y50 -3.42595 0.00013 0.00505 0.01565 0.01899 -3.40696 Z50 3.13455 0.00008 -0.00652 0.00053 -0.00443 3.13012 X51 -2.99260 -0.00013 0.02644 0.01929 0.04560 -2.94700 Y51 -4.63414 -0.00005 0.01935 0.04142 0.05834 -4.57580 Z51 3.72262 -0.00021 -0.01488 0.02171 0.00687 3.72949 X52 -3.08836 0.00002 0.02767 0.01686 0.04440 -3.04396 Y52 -5.37763 0.00001 -0.00572 0.05477 0.04404 -5.33358 Z52 5.67083 -0.00010 -0.02397 0.02601 0.00109 5.67192 X53 -1.47061 0.00003 0.01286 0.00937 0.02206 -1.44855 Y53 -3.21045 0.00012 0.03651 0.05094 0.08514 -3.12531 Z53 3.64004 -0.00006 0.00515 0.01882 0.02593 3.66596 X54 -2.50293 0.00011 0.04592 0.03487 0.08071 -2.42223 Y54 -6.21750 0.00009 0.04057 0.03598 0.07578 -6.14172 Z54 2.47963 -0.00017 -0.03505 0.03608 -0.00098 2.47864 X55 -7.66562 0.00013 0.03017 0.03077 0.06083 -7.60479 Y55 -5.46884 -0.00005 -0.00663 -0.00267 -0.01126 -5.48010 Z55 3.28741 -0.00014 -0.01247 0.00307 -0.01058 3.27683 X56 -7.69830 0.00004 0.02444 0.02840 0.05273 -7.64557 Y56 -6.19604 0.00003 -0.00174 0.00806 0.00177 -6.19426 Z56 5.24503 -0.00000 -0.01068 0.00698 -0.00582 5.23921 X57 -7.29443 0.00005 0.04308 0.05423 0.09725 -7.19718 Y57 -7.08230 -0.00013 -0.00802 -0.00604 -0.01437 -7.09667 Z57 2.03341 -0.00009 -0.00773 0.01441 0.00336 2.03677 X58 -9.56093 0.00006 0.02848 0.02549 0.05385 -9.50708 Y58 -4.72748 -0.00001 -0.01663 -0.02463 -0.04268 -4.77017 Z58 2.86215 -0.00010 -0.02351 -0.01136 -0.03514 2.82702 X59 -6.04031 0.00005 0.01087 -0.01524 -0.00459 -6.04490 Y59 -1.51166 -0.00012 -0.00079 0.02730 0.02195 -1.48971 Z59 5.29780 0.00012 -0.00273 -0.01552 -0.01417 5.28363 X60 -5.70664 0.00005 0.03001 -0.00636 0.02344 -5.68320 Y60 -2.50920 -0.00000 0.00062 0.04649 0.04018 -2.46902 Z60 7.09884 -0.00003 -0.00523 -0.00676 -0.00918 7.08966 X61 -7.98709 -0.00005 0.00286 -0.02384 -0.02123 -8.00832 Y61 -0.79572 -0.00009 -0.02078 0.00333 -0.02213 -0.81785 Z61 5.33922 0.00001 0.00653 -0.02544 -0.01396 5.32526 X62 -4.71177 0.00003 -0.00613 -0.03566 -0.04206 -4.75383 Y62 0.09403 0.00005 0.01403 0.04319 0.05286 0.14689 Z62 5.18828 0.00003 -0.00724 -0.02604 -0.02703 5.16125 X63 -5.64066 0.00015 0.02157 0.03655 0.05801 -5.58265 Y63 -3.85941 -0.00002 0.00199 -0.00665 0.00137 -3.85803 Z63 -2.74069 -0.00002 -0.00058 -0.00254 -0.00215 -2.74284 X64 -8.29227 0.00012 0.02050 0.05033 0.07076 -8.22151 Y64 -4.90159 0.00002 0.00576 -0.03640 -0.02386 -4.92546 Z64 -3.34762 0.00005 -0.00321 -0.01003 -0.01370 -3.36132 X65 -8.07573 0.00000 0.01822 0.07348 0.09167 -7.98406 Y65 -6.36279 -0.00000 0.00484 -0.04131 -0.02775 -6.39054 Z65 -4.82383 -0.00002 -0.00270 -0.00172 -0.00681 -4.83065 X66 -9.56928 0.00001 0.02595 0.03801 0.06385 -9.50543 Y66 -3.44676 0.00025 0.01005 -0.05447 -0.03667 -3.48344 Z66 -4.10139 -0.00008 -0.00563 -0.02327 -0.02748 -4.12886 X67 -9.20373 -0.00004 0.01452 0.05312 0.06757 -9.13616 Y67 -5.79625 0.00006 0.00941 -0.03855 -0.02455 -5.82080 Z67 -1.70606 -0.00001 -0.00450 -0.00962 -0.01578 -1.72184 X68 -4.53413 0.00006 0.02129 0.03568 0.05685 -4.47728 Y68 -2.57152 -0.00001 0.00321 -0.00502 0.00739 -2.56412 Z68 -5.12898 0.00004 0.00010 -0.00234 0.00044 -5.12854 X69 -4.48803 -0.00001 0.01546 0.06253 0.07791 -4.41012 Y69 -4.01999 0.00001 0.00591 -0.01188 0.00521 -4.01478 Z69 -6.63167 -0.00002 -0.00283 0.00524 0.00317 -6.62850 X70 -2.58791 0.00004 0.02284 0.02553 0.04823 -2.53968 Y70 -1.91969 -0.00001 -0.00106 0.01996 0.02769 -1.89199 Z70 -4.78635 -0.00000 -0.00182 0.00567 0.00743 -4.77892 X71 -5.64568 -0.00000 0.02311 0.02134 0.04429 -5.60139 Y71 -0.97410 0.00004 0.00689 -0.02185 -0.00484 -0.97894 Z71 -5.83428 0.00003 0.00533 -0.01742 -0.00734 -5.84162 X72 -3.85752 -0.00026 0.02107 0.05661 0.07763 -3.77989 Y72 -6.12220 -0.00009 0.00121 0.01354 0.02014 -6.10206 Z72 -2.23601 -0.00010 -0.00161 0.01609 0.01249 -2.22352 X73 -3.68819 -0.00004 0.01203 0.08594 0.09795 -3.59024 Y73 -7.19695 0.00005 -0.00024 0.01123 0.01873 -7.17822 Z73 -4.01730 0.00003 -0.00150 0.02024 0.01533 -4.00197 X74 -4.57854 -0.00000 0.02567 0.05859 0.08423 -4.49431 Y74 -7.42387 -0.00006 0.00316 0.00899 0.01561 -7.40826 Z74 -0.78969 0.00016 0.00309 0.01279 0.01217 -0.77752 X75 -1.95403 0.00057 0.02624 0.04192 0.06809 -1.88594 Y75 -5.47293 0.00010 -0.00094 0.03735 0.04113 -5.43180 Z75 -1.69970 0.00017 -0.00954 0.03132 0.02068 -1.67901 X76 -8.11633 -0.00014 -0.00541 -0.00625 -0.01190 -8.12823 Y76 0.77433 0.00001 -0.01253 -0.01534 -0.02538 0.74895 Z76 -0.08849 -0.00002 -0.00272 -0.02311 -0.01881 -0.10730 X77 -7.54132 0.00004 -0.01328 -0.03308 -0.04667 -7.58799 Y77 3.05815 0.00020 -0.00660 -0.01154 -0.01793 3.04022 Z77 1.65733 0.00031 -0.00665 -0.01785 -0.01445 1.64288 X78 -8.81983 0.00022 0.02299 0.00794 0.03058 -8.78925 Y78 4.60420 -0.00014 0.01016 0.00358 0.01479 4.61899 Z78 1.07928 -0.00001 -0.04698 -0.06682 -0.10168 0.97760 X79 -5.58341 -0.00037 0.00279 -0.01637 -0.01392 -5.59733 Y79 3.72052 -0.00017 -0.03499 -0.03804 -0.07265 3.64787 Z79 1.44758 0.00022 0.04124 0.04666 0.09876 1.54634 X80 -7.91183 -0.00007 -0.07159 -0.10763 -0.17955 -8.09138 Y80 2.67976 0.00024 0.00688 0.00024 0.00469 2.68446 Z80 3.65955 -0.00043 -0.01269 -0.02879 -0.03191 3.62764 X81 -10.77452 0.00011 0.00073 -0.00264 -0.00213 -10.77666 Y81 -0.22851 -0.00007 -0.02030 -0.03675 -0.05548 -0.28398 Z81 0.56112 0.00001 0.00985 -0.04120 -0.02572 0.53540 X82 -12.13620 -0.00001 -0.00483 -0.01202 -0.01711 -12.15331 Y82 1.30847 -0.00000 -0.02582 -0.04406 -0.06784 1.24064 Z82 0.17754 0.00001 0.00560 -0.03647 -0.02324 0.15430 X83 -10.95973 0.00000 0.00824 -0.00818 -0.00016 -10.95989 Y83 -0.72418 0.00006 -0.00799 -0.05274 -0.06180 -0.78598 Z83 2.57106 0.00008 0.01393 -0.04612 -0.02722 2.54384 X84 -11.34127 -0.00000 0.00153 0.01442 0.01577 -11.32549 Y84 -1.86900 -0.00003 -0.02818 -0.03287 -0.05798 -1.92698 Z84 -0.58080 0.00008 0.02072 -0.05501 -0.03083 -0.61163 X85 -8.17106 0.00005 -0.01860 0.00228 -0.01658 -8.18763 Y85 1.87278 -0.00024 -0.03098 -0.01790 -0.04280 1.82998 Z85 -2.79951 -0.00004 -0.00997 -0.02401 -0.02553 -2.82504 X86 -9.45813 -0.00001 -0.02254 -0.02397 -0.04681 -9.50494 Y86 3.51354 -0.00002 -0.03400 -0.03861 -0.06655 3.44699 Z86 -2.79272 -0.00001 -0.01805 -0.03764 -0.04513 -2.83785 X87 -8.89428 -0.00017 -0.02047 0.03541 0.01473 -8.87955 Y87 0.52333 -0.00027 -0.04472 -0.03005 -0.06687 0.45646 Z87 -4.20014 -0.00009 0.00277 -0.02842 -0.01902 -4.21917 X88 -6.28171 -0.00027 -0.02287 -0.00217 -0.02531 -6.30702 Y88 2.53316 -0.00034 -0.03187 0.01046 -0.01452 2.51864 Z88 -3.39077 -0.00011 -0.02370 -0.00740 -0.02174 -3.41251 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.179546 0.001800 NO RMS Displacement 0.042720 0.001200 NO Predicted change in Energy=-2.177494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000380 0.939014 -0.012556 2 16 0 0.131525 2.099185 -2.186839 3 16 0 -1.122405 3.291529 -1.112452 4 16 0 0.051990 4.587586 -0.014022 5 16 0 1.158309 3.239692 1.102183 6 16 0 -0.161399 2.104273 2.155971 7 15 0 2.876189 -0.853735 -0.025990 8 15 0 -2.876402 -0.853945 0.028008 9 7 0 1.512610 -0.059890 0.045422 10 7 0 -1.501157 -0.081895 -0.066500 11 6 0 3.482748 -1.098649 1.751657 12 6 0 4.000806 0.259348 2.286551 13 1 0 4.197855 0.133611 3.365573 14 1 0 3.236200 1.047754 2.169621 15 1 0 4.937624 0.585524 1.815489 16 6 0 4.589945 -2.156056 1.936772 17 1 0 4.934053 -2.101218 2.985525 18 1 0 5.463555 -1.984008 1.290702 19 1 0 4.226082 -3.179818 1.765752 20 6 0 2.288860 -1.442849 2.680105 21 1 0 2.685542 -1.465103 3.711242 22 1 0 1.826084 -2.417096 2.483728 23 1 0 1.512491 -0.662829 2.625062 24 6 0 2.578830 -2.525749 -0.873921 25 6 0 1.770254 -3.403035 0.109710 26 1 0 1.405778 -4.287714 -0.442132 27 1 0 0.896705 -2.855883 0.498855 28 1 0 2.375570 -3.764482 0.952073 29 6 0 1.660969 -2.325509 -2.110562 30 1 0 1.207744 -3.303818 -2.353006 31 1 0 2.204238 -1.988685 -3.000785 32 1 0 0.845113 -1.614955 -1.898477 33 6 0 3.834074 -3.311065 -1.303736 34 1 0 3.499389 -4.296248 -1.677796 35 1 0 4.532682 -3.491451 -0.472953 36 1 0 4.381804 -2.821049 -2.121249 37 6 0 4.133052 0.141543 -1.028725 38 6 0 5.601530 -0.296850 -0.852290 39 1 0 6.207504 0.253791 -1.594540 40 1 0 5.752746 -1.371926 -1.031135 41 1 0 5.999333 -0.050760 0.142650 42 6 0 3.997494 1.651013 -0.707939 43 1 0 4.770710 2.173210 -1.300103 44 1 0 4.143855 1.914885 0.344991 45 1 0 3.010516 2.021392 -1.024162 46 6 0 3.771211 0.039997 -2.529721 47 1 0 4.361014 0.807685 -3.061129 48 1 0 2.701844 0.255236 -2.700781 49 1 0 4.025230 -0.933613 -2.969841 50 6 0 -2.947255 -1.784642 1.675199 51 6 0 -1.564929 -2.403475 1.996872 52 1 0 -1.615112 -2.791589 3.029755 53 1 0 -0.769712 -1.638839 1.951984 54 1 0 -1.291289 -3.241095 1.344623 55 6 0 -4.031722 -2.877309 1.768824 56 1 0 -4.052080 -3.242302 2.811908 57 1 0 -3.820150 -3.741466 1.122752 58 1 0 -5.037760 -2.501484 1.528436 59 6 0 -3.197366 -0.755291 2.802731 60 1 0 -3.005362 -1.262264 3.764342 61 1 0 -4.235212 -0.396298 2.822707 62 1 0 -2.511657 0.107777 2.725732 63 6 0 -2.966326 -2.061679 -1.429417 64 6 0 -4.365225 -2.626214 -1.746548 65 1 0 -4.243727 -3.411435 -2.514721 66 1 0 -5.043231 -1.866107 -2.160584 67 1 0 -4.848694 -3.087755 -0.872095 68 6 0 -2.382191 -1.394432 -2.701558 69 1 0 -2.350823 -2.171937 -3.485831 70 1 0 -1.355351 -1.039670 -2.523266 71 1 0 -2.975332 -0.558481 -3.087903 72 6 0 -2.015367 -3.248625 -1.142098 73 1 0 -1.918907 -3.829994 -2.076324 74 1 0 -2.393782 -3.929157 -0.367575 75 1 0 -1.011392 -2.893508 -0.860623 76 6 0 -4.302714 0.397431 -0.061957 77 6 0 -4.010994 1.620377 0.848492 78 1 0 -4.644917 2.453376 0.487576 79 1 0 -2.956722 1.938013 0.791060 80 1 0 -4.275544 1.445928 1.901626 81 6 0 -5.705086 -0.140594 0.288034 82 1 0 -6.431566 0.665895 0.078046 83 1 0 -5.800429 -0.392788 1.354269 84 1 0 -5.999572 -1.016563 -0.307500 85 6 0 -4.335690 0.951768 -1.507012 86 1 0 -5.030167 1.809458 -1.522793 87 1 0 -4.705754 0.217011 -2.234883 88 1 0 -3.340116 1.309248 -1.824609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113679 0.0744646 0.0600082 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6855.8520132027 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204654 LenP2D= 378937. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 3.00D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.002827 -0.000745 0.000801 Ang= 0.35 deg. ExpMin= 3.27D-02 ExpMax= 2.12D+05 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Inv3: Mode=1 IEnd= 63618075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 331. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2523 2200. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3577. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 4262 3833. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.02633 SCF Done: E(RMN15L) = -4579.02301759 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204654 LenP2D= 378937. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 -0.000006362 0.000028543 -0.000034049 2 16 -0.000036111 0.000060391 0.000040699 3 16 0.000122889 0.000026690 -0.000041663 4 16 0.000001171 -0.000049790 0.000037115 5 16 -0.000041717 -0.000001550 -0.000006860 6 16 0.000060028 -0.000016243 -0.000023868 7 15 -0.000089244 0.000029452 -0.000002683 8 15 0.000050153 0.000028095 -0.000043724 9 7 0.000155068 -0.000024957 -0.000028442 10 7 -0.000146293 -0.000045099 0.000012746 11 6 0.000068485 0.000077757 0.000016262 12 6 -0.000038208 -0.000037685 -0.000102708 13 1 -0.000002810 -0.000022816 -0.000000397 14 1 0.000081251 -0.000096787 0.000007482 15 1 -0.000111364 -0.000045492 0.000049784 16 6 -0.000045721 -0.000043181 -0.000041475 17 1 -0.000023987 -0.000028184 -0.000046667 18 1 -0.000136349 -0.000012820 0.000068302 19 1 0.000050852 0.000164079 0.000047009 20 6 -0.000083843 -0.000036734 0.000033497 21 1 -0.000074207 -0.000021925 -0.000106068 22 1 0.000095144 0.000202767 0.000062088 23 1 0.000178179 -0.000145901 0.000003135 24 6 0.000031547 -0.000060876 -0.000059411 25 6 -0.000037204 -0.000007963 -0.000005101 26 1 0.000037395 0.000099682 0.000068872 27 1 0.000151642 -0.000071179 -0.000046535 28 1 -0.000030487 0.000018372 -0.000007410 29 6 0.000020889 0.000000516 0.000049541 30 1 0.000045984 0.000054772 0.000026003 31 1 0.000006053 0.000045901 -0.000029217 32 1 0.000104516 -0.000045325 -0.000014207 33 6 -0.000094048 -0.000014223 0.000011288 34 1 0.000013478 0.000106379 0.000053021 35 1 -0.000068463 0.000002040 -0.000040425 36 1 -0.000066670 -0.000022559 0.000030307 37 6 -0.000006441 0.000000633 -0.000000186 38 6 -0.000000850 -0.000014830 -0.000019397 39 1 -0.000042598 -0.000030935 0.000025564 40 1 0.000002078 0.000029041 0.000009440 41 1 0.000004775 -0.000008266 -0.000000377 42 6 -0.000005951 -0.000024565 -0.000011108 43 1 -0.000013974 -0.000016404 0.000006589 44 1 -0.000001283 -0.000009511 -0.000033614 45 1 0.000040764 0.000001995 0.000025099 46 6 0.000000279 -0.000028925 -0.000056684 47 1 -0.000046935 -0.000057908 0.000020530 48 1 0.000046752 -0.000013055 -0.000003148 49 1 -0.000020705 0.000075774 0.000038199 50 6 0.000022663 0.000003491 -0.000013382 51 6 0.000035521 0.000057377 -0.000113753 52 1 0.000023201 -0.000003632 0.000018255 53 1 -0.000168064 -0.000157966 0.000011270 54 1 -0.000085410 0.000140619 0.000103887 55 6 -0.000036004 0.000002697 -0.000090720 56 1 -0.000009957 0.000004013 -0.000043729 57 1 -0.000023406 0.000159133 0.000117844 58 1 0.000205161 -0.000071774 0.000042285 59 6 -0.000019152 0.000149892 0.000056338 60 1 -0.000049919 0.000102147 -0.000102580 61 1 0.000255232 -0.000079421 0.000008820 62 1 -0.000209349 -0.000308474 0.000020002 63 6 0.000024584 -0.000024895 0.000012283 64 6 0.000024861 0.000006700 -0.000020605 65 1 0.000010419 0.000025859 0.000026459 66 1 0.000025069 -0.000008598 0.000001245 67 1 0.000005286 -0.000002007 -0.000015822 68 6 0.000022345 0.000011891 0.000010507 69 1 0.000012363 0.000014570 0.000004152 70 1 -0.000041944 -0.000007699 -0.000021911 71 1 -0.000000734 0.000010561 0.000014526 72 6 -0.000009521 0.000069554 0.000043683 73 1 0.000007527 0.000010131 -0.000006739 74 1 0.000008950 0.000015080 0.000005034 75 1 -0.000148402 0.000010637 0.000000903 76 6 -0.000030261 -0.000145242 -0.000009540 77 6 0.000348790 0.001301106 0.001218007 78 1 0.001245421 -0.001246716 0.000759860 79 1 -0.002147128 -0.000428279 0.000309677 80 1 0.000601964 0.000605072 -0.002282280 81 6 0.000006868 -0.000036008 -0.000049117 82 1 0.000040028 -0.000039274 0.000003929 83 1 -0.000006985 -0.000014925 0.000030099 84 1 0.000009308 -0.000008775 -0.000003122 85 6 -0.000112540 -0.000019822 -0.000094025 86 1 0.000120244 -0.000148186 0.000023266 87 1 0.000035439 0.000108970 0.000104051 88 1 -0.000090016 -0.000054998 -0.000016205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282280 RMS 0.000267880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 DE= -1.80D-04 DEPred=-2.18D-04 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 6.94D-01 DXNew= 8.4853D-01 2.0823D+00 Trust test= 8.27D-01 RLast= 6.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00008 0.00014 0.00027 0.00041 0.00054 Eigenvalues --- 0.00059 0.00074 0.00100 0.00110 0.00125 Eigenvalues --- 0.00128 0.00168 0.00175 0.00185 0.00210 Eigenvalues --- 0.00212 0.00228 0.00272 0.00289 0.00296 Eigenvalues --- 0.00300 0.00317 0.00327 0.00330 0.00451 Eigenvalues --- 0.00459 0.00499 0.00551 0.00555 0.00572 Eigenvalues --- 0.00606 0.00620 0.00627 0.00638 0.00648 Eigenvalues --- 0.00657 0.00684 0.00694 0.00697 0.00721 Eigenvalues --- 0.00734 0.00791 0.00803 0.00812 0.00835 Eigenvalues --- 0.00842 0.00873 0.00914 0.00925 0.00934 Eigenvalues --- 0.00958 0.01077 0.01094 0.01114 0.01210 Eigenvalues --- 0.01229 0.01338 0.01342 0.01360 0.01377 Eigenvalues --- 0.01462 0.01488 0.01506 0.01555 0.01678 Eigenvalues --- 0.01701 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03995 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05298 0.05303 0.05354 0.05379 Eigenvalues --- 0.05459 0.05677 0.05698 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05890 0.05914 0.05934 Eigenvalues --- 0.05947 0.05958 0.05968 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07163 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10698 0.10717 0.10725 Eigenvalues --- 0.10757 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10939 0.10963 Eigenvalues --- 0.11013 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16881 0.16955 0.16989 0.17099 0.17451 Eigenvalues --- 0.17494 0.18009 0.18038 0.18055 0.18092 Eigenvalues --- 0.18244 0.18351 0.18823 0.19975 0.20025 Eigenvalues --- 0.20051 0.20113 0.21553 0.21601 0.23235 Eigenvalues --- 0.26154 0.26288 0.26395 0.26481 0.26991 Eigenvalues --- 0.34121 0.34352 0.35784 0.37319 0.37533 Eigenvalues --- 0.38102 0.38805 0.38936 0.39005 0.39182 Eigenvalues --- 0.39246 0.39292 0.40043 0.40160 0.40253 Eigenvalues --- 0.40282 0.46147 0.48031 0.48056 0.48376 Eigenvalues --- 0.48537 0.52493 0.62729 0.62871 0.62907 Eigenvalues --- 0.62988 0.63442 0.63501 0.65903 0.66123 Eigenvalues --- 0.66687 0.66940 0.67069 0.67097 0.69677 Eigenvalues --- 0.69681 0.69837 0.69857 0.70351 0.70442 Eigenvalues --- 0.77137 0.77214 0.77483 0.79863 0.80103 Eigenvalues --- 0.80374 0.80541 0.80734 0.80802 0.80914 Eigenvalues --- 0.81116 0.81262 0.81573 0.81802 0.81892 Eigenvalues --- 0.81932 0.82115 0.82139 0.82252 0.82378 Eigenvalues --- 0.82553 0.82615 0.82834 0.83281 0.85518 Eigenvalues --- 0.85729 0.85853 0.86066 0.86225 0.86457 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87714 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-1.60815120D-04 EMin= 8.00599894D-05 Quartic linear search produced a step of -0.08286. B after Tr= 0.001724 0.002175 -0.006822 Rot= 1.000000 0.000832 0.000152 0.000146 Ang= 0.10 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00001 0.00009 -0.00149 0.00085 0.00085 Y1 1.79608 0.00003 -0.00370 0.01191 0.01040 1.80648 Z1 0.01733 -0.00003 -0.00228 -0.00906 -0.02117 -0.00384 X2 0.25031 -0.00004 0.00127 0.04405 0.04946 0.29977 Y2 4.03986 0.00006 -0.00673 -0.02061 -0.03206 4.00780 Z2 -4.06350 0.00004 -0.00374 -0.02438 -0.04153 -4.10502 X3 -2.13080 0.00012 -0.00088 0.03841 0.04172 -2.08908 Y3 6.26052 0.00003 -0.00607 0.01295 0.00618 6.26670 Z3 -2.01095 -0.00004 -0.00712 -0.07146 -0.09646 -2.10742 X4 0.07621 0.00000 -0.00319 0.02906 0.03012 0.10634 Y4 8.69066 -0.00005 -0.00376 0.01332 0.01175 8.70241 Z4 0.09995 0.00004 -0.00740 -0.06050 -0.08917 0.01079 X5 2.16996 -0.00004 -0.00163 -0.00269 -0.00146 2.16851 Y5 6.12405 -0.00000 -0.00105 0.01916 0.02323 6.14728 Z5 2.18243 -0.00001 -0.00574 -0.02315 -0.04527 2.13716 X6 -0.32176 0.00006 0.00005 -0.02811 -0.02642 -0.34818 Y6 3.94633 -0.00002 -0.00119 0.04153 0.04945 3.99579 Z6 4.14143 -0.00002 -0.00375 -0.02959 -0.04691 4.09451 X7 5.44499 -0.00009 0.00158 -0.00799 -0.00514 5.43986 Y7 -1.57448 0.00003 -0.00094 0.00122 0.00082 -1.57366 Z7 -0.03746 -0.00000 -0.00065 0.01125 0.00806 -0.02940 X8 -5.42598 0.00005 -0.00164 0.00034 -0.00006 -5.42604 Y8 -1.60945 0.00003 -0.00079 0.00637 0.00942 -1.60004 Z8 0.03966 -0.00004 0.00054 0.00425 -0.00102 0.03864 X9 2.86327 0.00016 0.00015 -0.00562 -0.00381 2.85946 Y9 -0.08402 -0.00002 -0.00347 0.00552 0.00359 -0.08042 Z9 0.11011 -0.00003 -0.00188 0.01243 0.00474 0.11485 X10 -2.83127 -0.00015 -0.00037 -0.00837 -0.00702 -2.83829 Y10 -0.14044 -0.00005 -0.00323 0.02117 0.02075 -0.11968 Z10 -0.11494 0.00001 -0.00021 -0.00030 -0.00799 -0.12293 X11 6.58507 0.00007 -0.00005 -0.01270 -0.01265 6.57243 Y11 -2.07527 0.00008 0.00033 -0.00566 0.00047 -2.07480 Z11 3.31845 0.00002 0.00013 0.01162 0.01040 3.32885 X12 7.55384 -0.00004 -0.00396 -0.00602 -0.00945 7.54439 Y12 0.48127 -0.00004 0.00155 -0.01045 -0.00164 0.47963 Z12 4.36312 -0.00010 0.00057 0.01587 0.01112 4.37424 X13 7.92235 -0.00000 -0.00448 -0.00987 -0.01452 7.90783 Y13 0.21962 -0.00002 0.00200 -0.01429 -0.00174 0.21788 Z13 6.39993 -0.00000 0.00071 0.01609 0.01204 6.41197 X14 6.10484 0.00008 -0.00584 -0.00051 -0.00532 6.09952 Y14 1.96932 -0.00010 -0.00040 -0.00529 0.00165 1.97097 Z14 4.15727 0.00001 -0.00006 0.01553 0.00723 4.16449 X15 9.32426 -0.00011 -0.00447 -0.00290 -0.00639 9.31786 Y15 1.11403 -0.00005 0.00386 -0.01498 -0.00583 1.10820 Z15 3.48468 0.00005 0.00138 0.01940 0.01497 3.49965 X16 8.68275 -0.00005 0.00220 -0.01989 -0.01827 8.66448 Y16 -4.07123 -0.00004 0.00306 -0.01277 -0.00396 -4.07519 Z16 3.64835 -0.00004 0.00169 0.01219 0.01648 3.66483 X17 9.32823 -0.00002 0.00056 -0.02226 -0.02287 9.30536 Y17 -3.99011 -0.00003 0.00369 -0.01758 -0.00502 -3.99514 Z17 5.63282 -0.00005 0.00217 0.01299 0.01783 5.65065 X18 10.33537 -0.00014 0.00260 -0.01749 -0.01501 10.32036 Y18 -3.72598 -0.00001 0.00540 -0.01671 -0.00805 -3.73403 Z18 2.43535 0.00007 0.00297 0.01499 0.02050 2.45585 X19 8.00187 0.00005 0.00506 -0.02552 -0.02150 7.98036 Y19 -6.00382 0.00016 0.00226 -0.00985 -0.00223 -6.00604 Z19 3.29972 0.00005 0.00101 0.00913 0.01575 3.31547 X20 4.32703 -0.00008 -0.00037 -0.01670 -0.01770 4.30933 Y20 -2.75426 -0.00004 -0.00206 -0.00105 0.00624 -2.74802 Z20 5.05962 0.00003 -0.00125 0.00777 0.00559 5.06521 X21 5.07238 -0.00007 -0.00193 -0.01913 -0.02230 5.05008 Y21 -2.81810 -0.00002 0.00020 -0.00941 0.00317 -2.81494 Z21 7.00923 -0.00011 -0.00064 0.00820 0.00697 7.01620 X22 3.45905 0.00010 0.00273 -0.02382 -0.02213 3.43692 Y22 -4.59327 0.00020 -0.00355 0.00386 0.00925 -4.58401 Z22 4.66380 0.00006 -0.00078 0.00194 0.00302 4.66683 X23 2.85559 0.00018 -0.00237 -0.01069 -0.01322 2.84237 Y23 -1.28357 -0.00015 -0.00430 0.00484 0.01017 -1.27340 Z23 4.97046 0.00000 -0.00330 0.00979 0.00266 4.97312 X24 4.89645 0.00003 0.00550 -0.01140 -0.00504 4.89141 Y24 -4.71579 -0.00006 -0.00145 0.00546 0.00197 -4.71381 Z24 -1.68001 -0.00006 -0.00089 0.00473 0.00635 -1.67366 X25 3.36941 -0.00004 0.00588 -0.01599 -0.01030 3.35911 Y25 -6.40114 -0.00001 -0.00302 0.00523 0.00367 -6.39747 Z25 0.15466 -0.00001 -0.00202 0.00003 0.00285 0.15750 X26 2.68818 0.00004 0.00885 -0.01732 -0.00883 2.67935 Y26 -8.06203 0.00010 -0.00388 0.00793 0.00393 -8.05810 Z26 -0.91032 0.00007 -0.00244 -0.00276 0.00220 -0.90813 X27 1.71380 0.00015 0.00402 -0.01440 -0.01050 1.70331 Y27 -5.38141 -0.00007 -0.00510 0.00670 0.00478 -5.37663 Z27 0.89897 -0.00005 -0.00342 -0.00100 -0.00177 0.89719 X28 4.51181 -0.00003 0.00546 -0.01932 -0.01474 4.49707 Y28 -7.10029 0.00002 -0.00159 0.00153 0.00372 -7.09658 Z28 1.74055 -0.00001 -0.00113 0.00074 0.00597 1.74652 X29 3.16605 0.00002 0.00700 -0.00651 0.00218 3.16823 Y29 -4.31385 0.00000 -0.00349 0.01355 0.00465 -4.30920 Z29 -4.01604 0.00005 -0.00226 0.00254 0.00159 -4.01445 X30 2.31634 0.00005 0.00964 -0.01239 -0.00145 2.31489 Y30 -6.15940 0.00005 -0.00453 0.01702 0.00651 -6.15288 Z30 -4.49895 0.00003 -0.00278 0.00009 0.00142 -4.49753 X31 4.19450 0.00001 0.00762 -0.00131 0.00870 4.20319 Y31 -3.65346 0.00005 -0.00244 0.01092 -0.00002 -3.65347 Z31 -5.68797 -0.00003 -0.00145 0.00469 0.00377 -5.68420 X32 1.61926 0.00010 0.00507 -0.00232 0.00471 1.62397 Y32 -2.98089 -0.00005 -0.00529 0.01915 0.00957 -2.97132 Z32 -3.60223 -0.00001 -0.00373 -0.00012 -0.00523 -3.60746 X33 7.27492 -0.00009 0.00764 -0.01455 -0.00622 7.26870 Y33 -6.18239 -0.00001 0.00101 0.00088 -0.00220 -6.18458 Z33 -2.50508 0.00001 0.00113 0.00545 0.01226 -2.49281 X34 6.64981 0.00001 0.01027 -0.01928 -0.00865 6.64117 Y34 -8.03717 0.00011 0.00039 0.00388 -0.00086 -8.03803 Z34 -3.23634 0.00005 0.00064 0.00254 0.01175 -3.22459 X35 8.59261 -0.00007 0.00666 -0.01774 -0.01099 8.58162 Y35 -6.53860 0.00000 0.00242 -0.00529 -0.00473 -6.54333 Z35 -0.93643 -0.00004 0.00225 0.00650 0.01543 -0.92100 X36 8.31059 -0.00007 0.00790 -0.01044 -0.00111 8.30948 Y36 -5.23420 -0.00002 0.00215 -0.00034 -0.00513 -5.23933 Z36 -4.03602 0.00003 0.00203 0.00783 0.01428 -4.02174 X37 7.81855 -0.00001 0.00096 0.00027 0.00362 7.82218 Y37 0.33687 0.00000 0.00132 -0.00408 -0.00600 0.33087 Z37 -1.90352 -0.00000 0.00064 0.01665 0.01229 -1.89123 X38 10.59537 -0.00000 0.00146 -0.00263 0.00088 10.59625 Y38 -0.48712 -0.00001 0.00340 -0.01222 -0.01231 -0.49943 Z38 -1.57401 -0.00002 0.00169 0.02149 0.02041 -1.55360 X39 11.74042 -0.00004 0.00125 0.00205 0.00608 11.74650 Y39 0.57420 -0.00003 0.00462 -0.01575 -0.01727 0.55694 Z39 -2.96107 0.00003 0.00247 0.02278 0.02108 -2.94000 X40 10.88817 0.00000 0.00324 -0.00736 -0.00256 10.88561 Y40 -2.51350 0.00003 0.00373 -0.01297 -0.01342 -2.52692 Z40 -1.93640 0.00001 0.00138 0.02240 0.02448 -1.91192 X41 11.34142 0.00000 0.00023 -0.00403 -0.00220 11.33922 Y41 -0.04305 -0.00001 0.00355 -0.01364 -0.01066 -0.05371 Z41 0.31347 -0.00000 0.00213 0.02235 0.02120 0.33467 X42 7.55220 -0.00001 -0.00124 0.00774 0.00952 7.56172 Y42 3.18085 -0.00002 0.00120 -0.00403 -0.00493 3.17592 Z42 -1.26272 -0.00001 0.00045 0.01817 0.00881 -1.25391 X43 9.01282 -0.00001 -0.00091 0.01357 0.01631 9.02913 Y43 4.18589 -0.00002 0.00195 -0.00759 -0.00999 4.17590 Z43 -2.36613 0.00001 0.00159 0.02277 0.01334 -2.35278 X44 7.82275 -0.00000 -0.00322 0.00423 0.00357 7.82632 Y44 3.65571 -0.00001 0.00155 -0.00680 -0.00410 3.65161 Z44 0.73366 -0.00003 0.00058 0.01923 0.00931 0.74297 X45 5.68628 0.00004 -0.00104 0.01162 0.01400 5.70027 Y45 3.88238 0.00000 0.00015 0.00226 -0.00015 3.88223 Z45 -1.85588 0.00003 -0.00118 0.01409 0.00137 -1.85451 X46 7.14176 0.00000 0.00225 0.00622 0.01169 7.15345 Y46 0.17796 -0.00003 0.00130 -0.00058 -0.00705 0.17091 Z46 -4.74371 -0.00006 0.00032 0.01504 0.01043 -4.73328 X47 8.25410 -0.00005 0.00125 0.01047 0.01566 8.26976 Y47 1.64439 -0.00006 0.00258 -0.00163 -0.00878 1.63561 Z47 -5.72737 0.00002 0.00113 0.01864 0.01275 -5.71463 X48 5.12044 0.00005 0.00200 0.00799 0.01342 5.13386 Y48 0.58247 -0.00001 -0.00047 0.00251 -0.00569 0.57678 Z48 -5.06655 -0.00000 -0.00041 0.01026 0.00363 -5.06292 X49 7.62935 -0.00002 0.00436 0.00546 0.01276 7.64211 Y49 -1.65000 0.00008 0.00203 -0.00038 -0.00769 -1.65768 Z49 -5.59698 0.00004 0.00009 0.01482 0.01316 -5.58382 X50 -5.56145 0.00002 -0.00260 0.01537 0.01254 -5.54890 Y50 -3.40696 0.00000 -0.00157 -0.01517 -0.00775 -3.41471 Z50 3.13012 -0.00001 0.00037 -0.00408 -0.00654 3.12358 X51 -2.94700 0.00004 -0.00378 0.02070 0.01617 -2.93083 Y51 -4.57580 0.00006 -0.00483 -0.01387 -0.00951 -4.58530 Z51 3.72949 -0.00011 -0.00057 -0.02574 -0.02638 3.70310 X52 -3.04396 0.00002 -0.00368 0.04154 0.03631 -3.00766 Y52 -5.33358 -0.00000 -0.00365 -0.00616 0.00265 -5.33094 Z52 5.67192 0.00002 -0.00009 -0.02185 -0.02080 5.65112 X53 -1.44855 -0.00017 -0.00183 0.02042 0.01829 -1.43026 Y53 -3.12531 -0.00016 -0.00705 -0.01615 -0.01459 -3.13990 Z53 3.66596 0.00001 -0.00215 -0.04778 -0.05195 3.61401 X54 -2.42223 -0.00009 -0.00669 0.00497 -0.00254 -2.42477 Y54 -6.14172 0.00014 -0.00628 -0.01948 -0.01879 -6.16051 Z54 2.47864 0.00010 0.00008 -0.02342 -0.02064 2.45800 X55 -7.60479 -0.00004 -0.00504 0.02363 0.01772 -7.58707 Y55 -5.48010 0.00000 0.00093 -0.02390 -0.01315 -5.49325 Z55 3.27683 -0.00009 0.00088 -0.01222 -0.01133 3.26550 X56 -7.64557 -0.00001 -0.00437 0.04262 0.03657 -7.60900 Y56 -6.19426 0.00000 -0.00015 -0.04734 -0.03440 -6.22867 Z56 5.23921 -0.00004 0.00048 -0.02088 -0.01916 5.22005 X57 -7.19718 -0.00002 -0.00806 0.01990 0.01088 -7.18629 Y57 -7.09667 0.00016 0.00119 -0.00753 0.00127 -7.09540 Z57 2.03677 0.00012 -0.00028 -0.03316 -0.03064 2.00613 X58 -9.50708 0.00021 -0.00446 0.01795 0.01295 -9.49413 Y58 -4.77017 -0.00007 0.00354 -0.02656 -0.01335 -4.78351 Z58 2.82702 0.00004 0.00291 0.01279 0.01395 2.84096 X59 -6.04490 -0.00002 0.00038 0.02209 0.02213 -6.02277 Y59 -1.48971 0.00015 -0.00182 -0.04176 -0.03082 -1.52053 Z59 5.28363 0.00006 0.00117 0.02028 0.01533 5.29896 X60 -5.68320 -0.00005 -0.00194 -0.00451 -0.00764 -5.69084 Y60 -2.46902 0.00010 -0.00333 -0.07338 -0.06107 -2.53009 Z60 7.08966 -0.00010 0.00076 0.00695 0.00338 7.09304 X61 -8.00832 0.00026 0.00176 0.03377 0.03539 -7.97293 Y61 -0.81785 -0.00008 0.00183 -0.01304 0.00218 -0.81566 Z61 5.32526 0.00001 0.00116 0.01952 0.01279 5.33805 X62 -4.75383 -0.00021 0.00348 0.04760 0.05124 -4.70258 Y62 0.14689 -0.00031 -0.00438 -0.06248 -0.05464 0.09225 Z62 5.16125 0.00002 0.00224 0.05430 0.04815 5.20940 X63 -5.58265 0.00002 -0.00481 0.00009 -0.00328 -5.58593 Y63 -3.85803 -0.00002 -0.00011 0.01635 0.01547 -3.84256 Z63 -2.74284 0.00001 0.00018 -0.00396 -0.00592 -2.74875 X64 -8.22151 0.00002 -0.00586 0.00431 -0.00024 -8.22175 Y64 -4.92546 0.00001 0.00198 0.00412 0.00509 -4.92037 Z64 -3.36132 -0.00002 0.00114 -0.00095 -0.00096 -3.36228 X65 -7.98406 0.00001 -0.00760 0.00823 0.00197 -7.98208 Y65 -6.39054 0.00003 0.00230 0.02051 0.01926 -6.37129 Z65 -4.83065 0.00003 0.00056 -0.01652 -0.01461 -4.84526 X66 -9.50543 0.00003 -0.00529 -0.01024 -0.01357 -9.51900 Y66 -3.48344 -0.00001 0.00304 0.00203 0.00319 -3.48024 Z66 -4.12886 0.00000 0.00228 0.02007 0.01841 -4.11045 X67 -9.13616 0.00001 -0.00560 0.01883 0.01378 -9.12238 Y67 -5.82080 -0.00000 0.00203 -0.01940 -0.01540 -5.83620 Z67 -1.72184 -0.00002 0.00131 -0.00606 -0.00465 -1.72649 X68 -4.47728 0.00002 -0.00471 -0.01750 -0.01966 -4.49694 Y68 -2.56412 0.00001 -0.00061 0.03564 0.02998 -2.53414 Z68 -5.12854 0.00001 -0.00004 -0.00170 -0.00572 -5.13426 X69 -4.41012 0.00001 -0.00646 -0.01274 -0.01661 -4.42673 Y69 -4.01478 0.00001 -0.00043 0.04348 0.03547 -3.97930 Z69 -6.62850 0.00000 -0.00026 -0.00905 -0.01087 -6.63937 X70 -2.53968 -0.00004 -0.00400 -0.02101 -0.02237 -2.56205 Y70 -1.89199 -0.00001 -0.00229 0.04841 0.04108 -1.85091 Z70 -4.77892 -0.00002 -0.00062 -0.00636 -0.01150 -4.79042 X71 -5.60139 -0.00000 -0.00367 -0.03300 -0.03345 -5.63484 Y71 -0.97894 0.00001 0.00040 0.03049 0.02501 -0.95393 Z71 -5.84162 0.00001 0.00061 0.01094 0.00459 -5.83703 X72 -3.77989 -0.00001 -0.00643 0.01462 0.00882 -3.77107 Y72 -6.10206 0.00007 -0.00167 0.02462 0.02250 -6.07956 Z72 -2.22352 0.00004 -0.00104 -0.02131 -0.02020 -2.24372 X73 -3.59024 0.00001 -0.00812 0.02492 0.01767 -3.57256 Y73 -7.17822 0.00001 -0.00155 0.04041 0.03537 -7.14284 Z73 -4.00197 -0.00001 -0.00127 -0.02981 -0.02711 -4.02908 X74 -4.49431 0.00001 -0.00698 0.02157 0.01440 -4.47991 Y74 -7.40826 0.00002 -0.00129 0.00783 0.00868 -7.39958 Z74 -0.77752 0.00001 -0.00101 -0.03300 -0.02988 -0.80741 X75 -1.88594 -0.00015 -0.00564 0.00875 0.00378 -1.88217 Y75 -5.43180 0.00001 -0.00341 0.03344 0.02994 -5.40186 Z75 -1.67901 0.00000 -0.00171 -0.01281 -0.01293 -1.69194 X76 -8.12823 -0.00003 0.00099 -0.00899 -0.00604 -8.13427 Y76 0.74895 -0.00015 0.00210 -0.00945 -0.00294 0.74601 Z76 -0.10730 -0.00001 0.00156 0.01940 0.01042 -0.09687 X77 -7.58799 0.00035 0.00387 0.00207 0.00805 -7.57994 Y77 3.04022 0.00130 0.00149 0.00577 0.01436 3.05458 Z77 1.64288 0.00122 0.00120 -0.00679 -0.01980 1.62308 X78 -8.78925 0.00125 -0.00253 -0.16013 -0.15996 -8.94921 Y78 4.61899 -0.00125 -0.00123 -0.08759 -0.08216 4.53683 Z78 0.97760 0.00076 0.00842 0.14181 0.13314 1.11074 X79 -5.59733 -0.00215 0.00115 -0.07939 -0.07581 -5.67314 Y79 3.64787 -0.00043 0.00602 0.14290 0.15496 3.80282 Z79 1.54634 0.00031 -0.00818 -0.20648 -0.22953 1.31680 X80 -8.09138 0.00060 0.01488 0.24902 0.26529 -7.82609 Y80 2.68446 0.00061 -0.00039 -0.02322 -0.01309 2.67137 Z80 3.62764 -0.00228 0.00264 0.01807 0.00707 3.63471 X81 -10.77666 0.00001 0.00018 0.00698 0.00861 -10.76805 Y81 -0.28398 -0.00004 0.00460 -0.02964 -0.01875 -0.30273 Z81 0.53540 -0.00005 0.00213 0.05463 0.04717 0.58257 X82 -12.15331 0.00004 0.00142 -0.01574 -0.01230 -12.16562 Y82 1.24064 -0.00004 0.00562 -0.05545 -0.04379 1.19684 Z82 0.15430 0.00000 0.00193 0.03284 0.02225 0.17655 X83 -10.95989 -0.00001 0.00001 0.02471 0.02542 -10.93447 Y83 -0.78598 -0.00001 0.00512 0.00391 0.01873 -0.76725 Z83 2.54384 0.00003 0.00226 0.06492 0.05830 2.60214 X84 -11.32549 0.00001 -0.00131 0.02253 0.02252 -11.30297 Y84 -1.92698 -0.00001 0.00480 -0.05925 -0.04984 -1.97682 Z84 -0.61163 -0.00000 0.00255 0.08856 0.08414 -0.52749 X85 -8.18763 -0.00011 0.00137 -0.04942 -0.04493 -8.23256 Y85 1.82998 -0.00002 0.00355 -0.00672 -0.00326 1.82672 Z85 -2.82504 -0.00009 0.00212 0.02143 0.01118 -2.81387 X86 -9.50494 0.00012 0.00388 -0.04550 -0.03804 -9.54298 Y86 3.44699 -0.00015 0.00551 -0.00405 0.00177 3.44876 Z86 -2.83785 0.00002 0.00374 0.04704 0.03531 -2.80254 X87 -8.87955 0.00004 -0.00122 -0.07204 -0.07013 -8.94968 Y87 0.45646 0.00011 0.00554 -0.00030 0.00305 0.45951 Z87 -4.21917 0.00010 0.00158 0.02733 0.01859 -4.20058 X88 -6.30702 -0.00009 0.00210 -0.05699 -0.05139 -6.35841 Y88 2.51864 -0.00005 0.00120 -0.00611 -0.00656 2.51208 Z88 -3.41251 -0.00002 0.00180 -0.00283 -0.01397 -3.42648 Item Value Threshold Converged? Maximum Force 0.002282 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.265290 0.001800 NO RMS Displacement 0.035140 0.001200 NO Predicted change in Energy=-1.258431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000669 0.942611 -0.007179 2 16 0 0.158485 2.101811 -2.180500 3 16 0 -1.097111 3.305535 -1.122740 4 16 0 0.073763 4.591482 -0.007910 5 16 0 1.161651 3.236771 1.117455 6 16 0 -0.172686 2.106919 2.159419 7 15 0 2.870330 -0.859713 -0.024377 8 15 0 -2.879536 -0.846369 0.027151 9 7 0 1.508808 -0.062899 0.053830 10 7 0 -1.506706 -0.069687 -0.063824 11 6 0 3.473205 -1.123709 1.751712 12 6 0 3.995426 0.226840 2.300439 13 1 0 4.190006 0.089861 3.378549 14 1 0 3.234277 1.019380 2.189705 15 1 0 4.934214 0.553966 1.834340 16 6 0 4.575731 -2.187095 1.928935 17 1 0 4.917909 -2.143953 2.978770 18 1 0 5.451094 -2.012160 1.286404 19 1 0 4.208387 -3.207548 1.747368 20 6 0 2.276443 -1.472206 2.674590 21 1 0 2.671053 -1.507128 3.706027 22 1 0 1.809627 -2.442048 2.467233 23 1 0 1.503729 -0.688315 2.626169 24 6 0 2.569899 -2.521988 -0.889902 25 6 0 1.757463 -3.406894 0.083316 26 1 0 1.392076 -4.285223 -0.477614 27 1 0 0.884873 -2.861658 0.475870 28 1 0 2.360163 -3.777782 0.923402 29 6 0 1.655710 -2.306373 -2.126621 30 1 0 1.198844 -3.280435 -2.378814 31 1 0 2.202630 -1.963977 -3.012475 32 1 0 0.842463 -1.594048 -1.910667 33 6 0 3.823036 -3.307215 -1.324992 34 1 0 3.485280 -4.287308 -1.709098 35 1 0 4.519146 -3.498456 -0.494671 36 1 0 4.373960 -2.811459 -2.136683 37 6 0 4.133082 0.139905 -1.015304 38 6 0 5.599442 -0.306010 -0.839592 39 1 0 6.208778 0.248442 -1.576150 40 1 0 5.746977 -1.380053 -1.027168 41 1 0 5.996419 -0.069743 0.158037 42 6 0 4.003288 1.646835 -0.681112 43 1 0 4.780726 2.170998 -1.265907 44 1 0 4.147354 1.900289 0.374632 45 1 0 3.019174 2.024535 -0.997133 46 6 0 3.774747 0.053519 -2.518096 47 1 0 4.367721 0.824620 -3.040757 48 1 0 2.706582 0.272959 -2.690143 49 1 0 4.027537 -0.916360 -2.966667 50 6 0 -2.944678 -1.802628 1.661985 51 6 0 -1.561372 -2.427935 1.966333 52 1 0 -1.601105 -2.819972 2.998182 53 1 0 -0.763826 -1.666938 1.915304 54 1 0 -1.299304 -3.264247 1.308638 55 6 0 -4.028212 -2.897253 1.742496 56 1 0 -4.038858 -3.284014 2.777713 57 1 0 -3.821944 -3.747577 1.077434 58 1 0 -5.036202 -2.517413 1.519707 59 6 0 -3.187582 -0.796490 2.811528 60 1 0 -3.011891 -1.329397 3.761652 61 1 0 -4.217726 -0.418562 2.834144 62 1 0 -2.485073 0.053534 2.760304 63 6 0 -2.973745 -2.035990 -1.444932 64 6 0 -4.372115 -2.600469 -1.764536 65 1 0 -4.251045 -3.370629 -2.547880 66 1 0 -5.056047 -1.836043 -2.160337 67 1 0 -4.848652 -3.080875 -0.896528 68 6 0 -2.397629 -1.349206 -2.710410 69 1 0 -2.366243 -2.115924 -3.505230 70 1 0 -1.371539 -0.992096 -2.532040 71 1 0 -2.996819 -0.511000 -3.082586 72 6 0 -2.018255 -3.223683 -1.177570 73 1 0 -1.918424 -3.788982 -2.121334 74 1 0 -2.394594 -3.918697 -0.414905 75 1 0 -1.016217 -2.869133 -0.889093 76 6 0 -4.306973 0.401709 -0.043532 77 6 0 -4.005401 1.624012 0.863047 78 1 0 -4.727002 2.411190 0.592092 79 1 0 -2.994949 2.014815 0.697352 80 1 0 -4.133736 1.424257 1.928361 81 6 0 -5.702339 -0.145837 0.321033 82 1 0 -6.438721 0.650704 0.106359 83 1 0 -5.788678 -0.388805 1.390534 84 1 0 -5.991182 -1.031709 -0.263598 85 6 0 -4.360173 0.970573 -1.482458 86 1 0 -5.049531 1.832208 -1.476552 87 1 0 -4.745054 0.247219 -2.213597 88 1 0 -3.367592 1.327819 -1.810135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1112098 0.0744959 0.0600037 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6854.9142045005 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204641 LenP2D= 378885. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.98D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003162 0.000175 0.001139 Ang= -0.39 deg. ExpMin= 3.27D-02 ExpMax= 2.12D+05 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Inv3: Mode=1 IEnd= 64033200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 2313 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4454. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 4095 90. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02633 SCF Done: E(RMN15L) = -4579.02296890 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204641 LenP2D= 378885. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000002204 0.000002358 0.000068473 2 16 0.000048858 -0.000065289 -0.000053507 3 16 0.000014150 0.000101227 0.000113539 4 16 0.000059417 -0.000027350 -0.000009058 5 16 -0.000100327 -0.000012993 0.000029013 6 16 0.000088819 0.000069839 -0.000043026 7 15 -0.000026560 0.000019393 -0.000010884 8 15 0.000029537 0.000077995 0.000007264 9 7 0.000055192 -0.000054832 -0.000014411 10 7 -0.000063062 -0.000064505 -0.000024882 11 6 0.000023475 -0.000020978 0.000013248 12 6 -0.000017044 0.000002646 -0.000009456 13 1 -0.000005735 0.000003645 0.000002077 14 1 0.000014702 -0.000039416 0.000012635 15 1 -0.000028825 -0.000020951 0.000008922 16 6 -0.000031843 0.000001110 -0.000018328 17 1 -0.000008152 -0.000001062 0.000005533 18 1 -0.000026661 -0.000006016 -0.000002806 19 1 0.000005554 0.000038061 0.000005412 20 6 -0.000052223 -0.000024678 0.000017250 21 1 -0.000033720 -0.000002683 -0.000041412 22 1 0.000041456 0.000090084 0.000023005 23 1 0.000061543 -0.000053804 0.000007554 24 6 -0.000001121 0.000000813 -0.000005871 25 6 -0.000007768 0.000011750 0.000011680 26 1 -0.000003638 0.000000327 -0.000003129 27 1 0.000043615 -0.000015351 -0.000010564 28 1 -0.000005150 -0.000005061 -0.000001497 29 6 0.000002982 -0.000029709 -0.000006377 30 1 0.000022262 0.000029631 0.000003160 31 1 0.000018939 -0.000000343 -0.000010237 32 1 0.000003164 -0.000004310 -0.000016530 33 6 -0.000015185 -0.000007662 -0.000003534 34 1 0.000004151 0.000018990 0.000007340 35 1 0.000008964 -0.000013669 0.000004876 36 1 0.000014357 0.000000298 -0.000004099 37 6 0.000005731 -0.000004993 0.000000241 38 6 -0.000009632 -0.000007290 -0.000018395 39 1 -0.000009409 -0.000012714 0.000009986 40 1 -0.000008643 0.000011084 -0.000001060 41 1 0.000002622 -0.000005129 0.000005532 42 6 0.000006634 -0.000009765 0.000003172 43 1 0.000000511 -0.000003801 0.000001156 44 1 0.000002468 -0.000006483 0.000011260 45 1 -0.000011310 -0.000005595 -0.000012516 46 6 0.000003092 0.000007814 -0.000003015 47 1 0.000002287 -0.000008616 0.000006013 48 1 -0.000000203 0.000004662 0.000003325 49 1 -0.000006712 0.000001337 -0.000003398 50 6 -0.000054868 -0.000062088 0.000053898 51 6 -0.000137132 0.000059253 0.000084861 52 1 -0.000011992 0.000017406 0.000018185 53 1 0.000070090 0.000095337 -0.000018181 54 1 0.000011162 -0.000107782 -0.000099915 55 6 0.000070247 0.000050756 -0.000004863 56 1 0.000035335 0.000012405 0.000034986 57 1 0.000001614 -0.000027336 -0.000041498 58 1 -0.000041825 0.000005798 -0.000029093 59 6 0.000080382 -0.000200254 -0.000097772 60 1 0.000064452 -0.000106048 0.000099182 61 1 -0.000224604 0.000046825 -0.000012652 62 1 0.000183921 0.000260588 -0.000017888 63 6 0.000004191 -0.000014246 -0.000026112 64 6 0.000007799 0.000011967 0.000008965 65 1 -0.000010859 0.000021724 0.000008307 66 1 0.000018404 -0.000015524 -0.000001343 67 1 0.000030979 0.000018229 -0.000005548 68 6 -0.000024105 0.000020030 -0.000005919 69 1 -0.000014156 0.000023881 0.000008177 70 1 -0.000038074 -0.000003642 0.000012616 71 1 0.000027685 -0.000059517 0.000010037 72 6 -0.000001428 0.000017938 0.000006267 73 1 -0.000015068 0.000034982 0.000021335 74 1 0.000017593 0.000030636 -0.000035312 75 1 -0.000069512 -0.000017243 0.000004517 76 6 -0.000026747 0.000188135 -0.000111514 77 6 -0.000406376 -0.001340264 -0.001346090 78 1 -0.001272177 0.001120875 -0.000686666 79 1 0.001993799 0.000413468 -0.000432127 80 1 -0.000521442 -0.000589777 0.002396479 81 6 -0.000066512 0.000108280 -0.000022063 82 1 0.000169167 -0.000205676 0.000099255 83 1 -0.000019003 0.000073413 -0.000166618 84 1 0.000125780 0.000273401 0.000156857 85 6 0.000161997 -0.000031286 0.000101797 86 1 -0.000056373 0.000058375 0.000014185 87 1 -0.000011442 -0.000068227 -0.000062034 88 1 -0.000164667 -0.000072808 0.000029627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396479 RMS 0.000265987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 3 DE= 4.87D-05 DEPred=-1.26D-04 R=-3.87D-01 Trust test=-3.87D-01 RLast= 5.71D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00014 0.00015 0.00035 0.00045 0.00055 Eigenvalues --- 0.00060 0.00074 0.00100 0.00115 0.00125 Eigenvalues --- 0.00128 0.00168 0.00175 0.00185 0.00210 Eigenvalues --- 0.00212 0.00228 0.00272 0.00289 0.00296 Eigenvalues --- 0.00300 0.00317 0.00327 0.00330 0.00451 Eigenvalues --- 0.00459 0.00500 0.00551 0.00555 0.00572 Eigenvalues --- 0.00606 0.00620 0.00627 0.00637 0.00648 Eigenvalues --- 0.00658 0.00684 0.00694 0.00697 0.00721 Eigenvalues --- 0.00734 0.00791 0.00803 0.00812 0.00835 Eigenvalues --- 0.00842 0.00873 0.00914 0.00925 0.00934 Eigenvalues --- 0.00958 0.01077 0.01094 0.01114 0.01210 Eigenvalues --- 0.01229 0.01338 0.01342 0.01360 0.01377 Eigenvalues --- 0.01462 0.01488 0.01506 0.01555 0.01678 Eigenvalues --- 0.01701 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05298 0.05303 0.05354 0.05378 Eigenvalues --- 0.05459 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05890 0.05914 0.05934 Eigenvalues --- 0.05947 0.05958 0.05968 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07163 0.08097 0.10219 0.10376 0.10419 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10698 0.10717 0.10725 Eigenvalues --- 0.10757 0.10797 0.10800 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10939 0.10963 Eigenvalues --- 0.11013 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16882 0.16955 0.16991 0.17100 0.17451 Eigenvalues --- 0.17493 0.18009 0.18039 0.18056 0.18092 Eigenvalues --- 0.18245 0.18352 0.18823 0.19975 0.20026 Eigenvalues --- 0.20050 0.20113 0.21553 0.21602 0.23236 Eigenvalues --- 0.26157 0.26290 0.26395 0.26480 0.26992 Eigenvalues --- 0.34121 0.34352 0.35784 0.37321 0.37532 Eigenvalues --- 0.38103 0.38805 0.38938 0.39007 0.39180 Eigenvalues --- 0.39246 0.39291 0.40043 0.40162 0.40253 Eigenvalues --- 0.40283 0.46147 0.48032 0.48056 0.48376 Eigenvalues --- 0.48537 0.52493 0.62729 0.62873 0.62908 Eigenvalues --- 0.62989 0.63442 0.63502 0.65903 0.66124 Eigenvalues --- 0.66687 0.66940 0.67069 0.67098 0.69677 Eigenvalues --- 0.69681 0.69837 0.69857 0.70352 0.70442 Eigenvalues --- 0.77140 0.77216 0.77482 0.79862 0.80105 Eigenvalues --- 0.80374 0.80541 0.80734 0.80802 0.80914 Eigenvalues --- 0.81116 0.81262 0.81573 0.81802 0.81893 Eigenvalues --- 0.81933 0.82115 0.82139 0.82251 0.82379 Eigenvalues --- 0.82554 0.82615 0.82834 0.83281 0.85516 Eigenvalues --- 0.85728 0.85856 0.86066 0.86226 0.86457 Eigenvalues --- 0.86930 0.87093 0.87344 0.87430 0.87714 Eigenvalues --- 0.87806 0.88955 1.02758 RFO step: Lambda=-4.93848700D-05 EMin= 1.37586163D-04 Quartic linear search produced a step of -0.74624. B after Tr= 0.000107 -0.000475 0.008201 Rot= 1.000000 -0.000919 -0.000052 0.000006 Ang= -0.11 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00085 0.00000 -0.00063 0.00022 -0.00028 0.00057 Y1 1.80648 0.00000 -0.00776 -0.00335 -0.01165 1.79483 Z1 -0.00384 0.00007 0.01580 0.01812 0.04542 0.04158 X2 0.29977 0.00005 -0.03691 -0.01066 -0.04783 0.25193 Y2 4.00780 -0.00007 0.02392 0.02583 0.05670 4.06450 Z2 -4.10502 -0.00005 0.03099 0.03259 0.07922 -4.02580 X3 -2.08908 0.00001 -0.03113 -0.00505 -0.03621 -2.12529 Y3 6.26670 0.00010 -0.00461 0.01323 0.01180 6.27850 Z3 -2.10742 0.00011 0.07198 0.05273 0.14468 -1.96274 X4 0.10634 0.00006 -0.02248 0.00026 -0.02199 0.08434 Y4 8.70241 -0.00003 -0.00877 -0.00301 -0.01254 8.68987 Z4 0.01079 -0.00001 0.06654 0.06598 0.15669 0.16748 X5 2.16851 -0.00010 0.00109 0.00454 0.00604 2.17454 Y5 6.14728 -0.00001 -0.01734 -0.01866 -0.04058 6.10670 Z5 2.13716 0.00003 0.03378 0.04212 0.09511 2.23228 X6 -0.34818 0.00009 0.01972 0.00851 0.02882 -0.31936 Y6 3.99579 0.00007 -0.03690 -0.03152 -0.07655 3.91923 Z6 4.09451 -0.00004 0.03501 0.03308 0.08354 4.17805 X7 5.43986 -0.00003 0.00383 0.00258 0.00650 5.44635 Y7 -1.57366 0.00002 -0.00061 0.00060 -0.00047 -1.57413 Z7 -0.02940 -0.00001 -0.00601 -0.00716 -0.00844 -0.03784 X8 -5.42604 0.00003 0.00004 -0.00069 -0.00056 -5.42659 Y8 -1.60004 0.00008 -0.00703 -0.00174 -0.00925 -1.60929 Z8 0.03864 0.00001 0.00076 -0.00084 0.00573 0.04438 X9 2.85946 0.00006 0.00284 0.00310 0.00606 2.86552 Y9 -0.08042 -0.00005 -0.00268 0.00014 -0.00326 -0.08368 Z9 0.11485 -0.00001 -0.00354 0.00234 0.00655 0.12140 X10 -2.83829 -0.00006 0.00524 0.00229 0.00762 -2.83067 Y10 -0.11968 -0.00006 -0.01549 -0.00614 -0.02188 -0.14156 Z10 -0.12293 -0.00002 0.00596 0.00976 0.02396 -0.09897 X11 6.57243 0.00002 0.00944 0.01960 0.02947 6.60190 Y11 -2.07480 -0.00002 -0.00035 0.00300 -0.00398 -2.07878 Z11 3.32885 0.00001 -0.00776 -0.01259 -0.01666 3.31219 X12 7.54439 -0.00002 0.00705 0.02290 0.03052 7.57491 Y12 0.47963 0.00000 0.00122 0.00398 -0.00336 0.47627 Z12 4.37424 -0.00001 -0.00830 -0.01957 -0.01958 4.35467 X13 7.90783 -0.00001 0.01083 0.03396 0.04557 7.95340 Y13 0.21788 0.00000 0.00130 0.00599 -0.00501 0.21287 Z13 6.41197 0.00000 -0.00898 -0.02134 -0.02255 6.38942 X14 6.09952 0.00001 0.00397 0.02105 0.02558 6.12510 Y14 1.97097 -0.00004 -0.00123 0.00251 -0.00690 1.96408 Z14 4.16449 0.00001 -0.00539 -0.01325 -0.00747 4.15703 X15 9.31786 -0.00003 0.00477 0.01772 0.02297 9.34083 Y15 1.10820 -0.00002 0.00435 0.00403 0.00143 1.10963 Z15 3.49965 0.00001 -0.01117 -0.02944 -0.03134 3.46831 X16 8.66448 -0.00003 0.01363 0.02353 0.03761 8.70209 Y16 -4.07519 0.00000 0.00296 0.00599 0.00170 -4.07349 Z16 3.66483 -0.00002 -0.01230 -0.02321 -0.03570 3.62913 X17 9.30536 -0.00001 0.01706 0.03491 0.05262 9.35799 Y17 -3.99514 -0.00000 0.00375 0.00815 0.00101 -3.99413 Z17 5.65065 0.00001 -0.01330 -0.02699 -0.04041 5.61024 X18 10.32036 -0.00003 0.01120 0.01577 0.02728 10.34764 Y18 -3.73403 -0.00001 0.00600 0.00732 0.00831 -3.72572 Z18 2.45585 -0.00000 -0.01530 -0.03306 -0.04808 2.40777 X19 7.98036 0.00001 0.01605 0.02422 0.04064 8.02101 Y19 -6.00604 0.00004 0.00166 0.00521 0.00028 -6.00577 Z19 3.31547 0.00001 -0.01175 -0.01782 -0.03324 3.28223 X20 4.30933 -0.00005 0.01321 0.02996 0.04377 4.35310 Y20 -2.74802 -0.00002 -0.00466 0.00132 -0.01316 -2.76118 Z20 5.06521 0.00002 -0.00417 0.00008 -0.00141 5.06380 X21 5.05008 -0.00003 0.01664 0.03845 0.05590 5.10598 Y21 -2.81494 -0.00000 -0.00236 0.01012 -0.00565 -2.82059 Z21 7.01620 -0.00004 -0.00520 -0.00330 -0.00601 7.01019 X22 3.43692 0.00004 0.01651 0.03532 0.05237 3.48929 Y22 -4.58401 0.00009 -0.00691 -0.00252 -0.01853 -4.60255 Z22 4.66683 0.00002 -0.00226 0.01060 0.00773 4.67455 X23 2.84237 0.00006 0.00987 0.02491 0.03539 2.87776 Y23 -1.27340 -0.00005 -0.00759 -0.00466 -0.02190 -1.29530 Z23 4.97312 0.00001 -0.00199 0.00229 0.00583 4.97895 X24 4.89141 -0.00000 0.00376 -0.00421 -0.00057 4.89084 Y24 -4.71381 0.00000 -0.00147 -0.00155 -0.00046 -4.71427 Z24 -1.67366 -0.00001 -0.00474 -0.00026 -0.00598 -1.67963 X25 3.35911 -0.00001 0.00769 0.00593 0.01367 3.37278 Y25 -6.39747 0.00001 -0.00274 0.00136 -0.00218 -6.39966 Z25 0.15750 0.00001 -0.00213 0.01111 0.00507 0.16257 X26 2.67935 -0.00000 0.00659 -0.00355 0.00296 2.68231 Y26 -8.05810 0.00000 -0.00293 0.00179 0.00000 -8.05810 Z26 -0.90813 -0.00000 -0.00164 0.01671 0.00818 -0.89995 X27 1.70331 0.00004 0.00783 0.01224 0.02021 1.72352 Y27 -5.37663 -0.00002 -0.00357 0.00324 -0.00251 -5.37914 Z27 0.89719 -0.00001 0.00132 0.02317 0.02263 0.91982 X28 4.49707 -0.00001 0.01100 0.01642 0.02762 4.52470 Y28 -7.09658 -0.00001 -0.00277 0.00091 -0.00558 -7.10216 Z28 1.74652 -0.00000 -0.00445 0.00330 -0.00648 1.74004 X29 3.16823 0.00000 -0.00163 -0.01586 -0.01785 3.15038 Y29 -4.30920 -0.00003 -0.00347 -0.00501 -0.00161 -4.31081 Z29 -4.01445 -0.00001 -0.00119 0.00824 0.00699 -4.00746 X30 2.31489 0.00002 0.00108 -0.01758 -0.01693 2.29796 Y30 -6.15288 0.00003 -0.00486 -0.00568 -0.00279 -6.15567 Z30 -4.49753 0.00000 -0.00106 0.01427 0.00985 -4.48769 X31 4.20319 0.00002 -0.00649 -0.02483 -0.03185 4.17134 Y31 -3.65347 -0.00000 0.00001 -0.00578 0.00417 -3.64931 Z31 -5.68420 -0.00001 -0.00281 0.00222 0.00046 -5.68374 X32 1.62397 0.00000 -0.00351 -0.01371 -0.01753 1.60644 Y32 -2.97132 -0.00000 -0.00714 -0.00532 -0.00635 -2.97767 Z32 -3.60746 -0.00002 0.00390 0.01554 0.02200 -3.58546 X33 7.26870 -0.00002 0.00464 -0.00891 -0.00449 7.26421 Y33 -6.18458 -0.00001 0.00164 -0.00224 0.00347 -6.18111 Z33 -2.49281 -0.00000 -0.00915 -0.01141 -0.02448 -2.51730 X34 6.64117 0.00000 0.00645 -0.01292 -0.00679 6.63438 Y34 -8.03803 0.00002 0.00064 -0.00358 0.00247 -8.03556 Z34 -3.22459 0.00001 -0.00877 -0.00417 -0.02021 -3.24480 X35 8.58162 0.00001 0.00820 0.00101 0.00914 8.59076 Y35 -6.54333 -0.00001 0.00353 0.00106 0.00578 -6.53755 Z35 -0.92100 0.00000 -0.01151 -0.01907 -0.03530 -0.95630 X36 8.30948 0.00001 0.00083 -0.01922 -0.01877 8.29071 Y36 -5.23933 0.00000 0.00383 -0.00460 0.00612 -5.23322 Z36 -4.02174 -0.00000 -0.01066 -0.01996 -0.03291 -4.05465 X37 7.82218 0.00001 -0.00270 -0.00925 -0.01205 7.81013 Y37 0.33087 -0.00000 0.00448 0.00139 0.00883 0.33970 Z37 -1.89123 0.00000 -0.00917 -0.02088 -0.02204 -1.91327 X38 10.59625 -0.00001 -0.00066 -0.00696 -0.00769 10.58856 Y38 -0.49943 -0.00001 0.00919 0.00266 0.01421 -0.48522 Z38 -1.55360 -0.00002 -0.01523 -0.03824 -0.04727 -1.60087 X39 11.74650 -0.00001 -0.00453 -0.01627 -0.02100 11.72550 Y39 0.55694 -0.00001 0.01288 0.00253 0.02032 0.57726 Z39 -2.94000 0.00001 -0.01573 -0.04592 -0.05362 -2.99362 X40 10.88561 -0.00001 0.00191 -0.00846 -0.00668 10.87893 Y40 -2.52692 0.00001 0.01001 0.00269 0.01573 -2.51119 Z40 -1.91192 -0.00000 -0.01827 -0.03935 -0.05517 -1.96709 X41 11.33922 0.00000 0.00164 0.00477 0.00655 11.34577 Y41 -0.05371 -0.00001 0.00795 0.00386 0.01070 -0.04301 Z41 0.33467 0.00001 -0.01582 -0.04301 -0.05189 0.28278 X42 7.56172 0.00001 -0.00711 -0.00598 -0.01308 7.54865 Y42 3.17592 -0.00001 0.00368 0.00141 0.00687 3.18279 Z42 -1.25391 0.00000 -0.00658 -0.01962 -0.01293 -1.26684 X43 9.02913 0.00000 -0.01217 -0.01713 -0.02940 8.99974 Y43 4.17590 -0.00000 0.00746 0.00193 0.01321 4.18911 Z43 -2.35278 0.00000 -0.00995 -0.03399 -0.02899 -2.38177 X44 7.82632 0.00000 -0.00266 0.01323 0.01079 7.83711 Y44 3.65161 -0.00001 0.00306 0.00239 0.00356 3.65517 Z44 0.74297 0.00001 -0.00694 -0.02233 -0.01517 0.72780 X45 5.70027 -0.00001 -0.01045 -0.01210 -0.02259 5.67769 Y45 3.88223 -0.00001 0.00011 0.00030 0.00328 3.88550 Z45 -1.85451 -0.00001 -0.00102 -0.00178 0.01195 -1.84256 X46 7.15345 0.00000 -0.00872 -0.02751 -0.03663 7.11683 Y46 0.17091 0.00001 0.00526 -0.00058 0.01288 0.18378 Z46 -4.73328 -0.00000 -0.00778 -0.01652 -0.01651 -4.74979 X47 8.26976 0.00000 -0.01169 -0.03489 -0.04706 8.22270 Y47 1.63561 -0.00001 0.00656 -0.00078 0.01577 1.65137 Z47 -5.71463 0.00001 -0.00951 -0.02476 -0.02390 -5.73853 X48 5.13386 -0.00000 -0.01001 -0.02984 -0.04027 5.09359 Y48 0.57678 0.00000 0.00425 -0.00243 0.01060 0.58738 Z48 -5.06292 0.00000 -0.00271 -0.00388 0.00215 -5.06077 X49 7.64211 -0.00001 -0.00952 -0.03167 -0.04169 7.60042 Y49 -1.65768 0.00000 0.00574 -0.00082 0.01468 -1.64301 Z49 -5.58382 -0.00000 -0.00982 -0.01816 -0.02360 -5.60742 X50 -5.54890 -0.00005 -0.00936 -0.02259 -0.03156 -5.58046 Y50 -3.41471 -0.00006 0.00578 0.01390 0.01351 -3.40120 Z50 3.12358 0.00005 0.00488 0.00667 0.01409 3.13767 X51 -2.93083 -0.00014 -0.01207 -0.02786 -0.03949 -2.97031 Y51 -4.58530 0.00006 0.00709 0.01740 0.01715 -4.56815 Z51 3.70310 0.00008 0.01969 0.03527 0.05508 3.75818 X52 -3.00766 -0.00001 -0.02709 -0.04831 -0.07476 -3.08242 Y52 -5.33094 0.00002 -0.00198 0.01893 0.00604 -5.32490 Z52 5.65112 0.00002 0.01552 0.03483 0.04910 5.70022 X53 -1.43026 0.00007 -0.01365 -0.02810 -0.04129 -1.47155 Y53 -3.13990 0.00010 0.01089 0.01849 0.02211 -3.11779 Z53 3.61401 -0.00002 0.03877 0.05140 0.09280 3.70680 X54 -2.42477 0.00001 0.00190 -0.01255 -0.01035 -2.43512 Y54 -6.16051 -0.00011 0.01402 0.01751 0.02647 -6.13404 Z54 2.45800 -0.00010 0.01540 0.04168 0.05427 2.51227 X55 -7.58707 0.00007 -0.01322 -0.02448 -0.03732 -7.62439 Y55 -5.49325 0.00005 0.00981 0.01578 0.01919 -5.47406 Z55 3.26550 -0.00000 0.00846 0.00062 0.00802 3.27352 X56 -7.60900 0.00004 -0.02729 -0.04491 -0.07162 -7.68062 Y56 -6.22867 0.00001 0.02567 0.02993 0.04559 -6.18308 Z56 5.22005 0.00003 0.01430 0.00553 0.01747 5.23752 X57 -7.18629 0.00000 -0.00812 -0.01339 -0.02128 -7.20757 Y57 -7.09540 -0.00003 -0.00095 0.00698 0.00189 -7.09351 Z57 2.00613 -0.00004 0.02287 0.01583 0.03462 2.04074 X58 -9.49413 -0.00004 -0.00966 -0.01937 -0.02869 -9.52282 Y58 -4.78351 0.00001 0.00996 0.01415 0.01859 -4.76492 Z58 2.84096 -0.00003 -0.01041 -0.02368 -0.03365 2.80732 X59 -6.02277 0.00008 -0.01651 -0.04231 -0.05818 -6.08096 Y59 -1.52053 -0.00020 0.02300 0.02563 0.03852 -1.48202 Z59 5.29896 -0.00010 -0.01144 -0.00811 -0.01343 5.28553 X60 -5.69084 0.00006 0.00570 -0.05167 -0.04515 -5.73599 Y60 -2.53009 -0.00011 0.04557 0.03858 0.07071 -2.45938 Z60 7.09304 0.00010 -0.00252 0.00030 0.00207 7.09511 X61 -7.97293 -0.00022 -0.02641 -0.04457 -0.07032 -8.04325 Y61 -0.81566 0.00005 -0.00163 0.01894 0.00718 -0.80848 Z61 5.33805 -0.00001 -0.00955 -0.02638 -0.02836 5.30970 X62 -4.70258 0.00018 -0.03824 -0.04772 -0.08531 -4.78789 Y62 0.09225 0.00026 0.04077 0.02897 0.05982 0.15208 Z62 5.20940 -0.00002 -0.03593 -0.00898 -0.03592 5.17347 X63 -5.58593 0.00000 0.00245 0.01446 0.01668 -5.56924 Y63 -3.84256 -0.00001 -0.01155 -0.01414 -0.02106 -3.86362 Z63 -2.74875 -0.00003 0.00441 0.00765 0.01374 -2.73502 X64 -8.22175 0.00001 0.00018 0.01855 0.01842 -8.20333 Y64 -4.92037 0.00001 -0.00379 -0.01586 -0.01384 -4.93421 Z64 -3.36228 0.00001 0.00072 -0.00627 -0.00557 -3.36785 X65 -7.98208 -0.00001 -0.00147 0.02945 0.02751 -7.95458 Y65 -6.37129 0.00002 -0.01437 -0.02603 -0.03189 -6.40318 Z65 -4.84526 0.00001 0.01091 0.00549 0.01365 -4.83161 X66 -9.51900 0.00002 0.01013 0.02704 0.03680 -9.48220 Y66 -3.48024 -0.00002 -0.00238 -0.01922 -0.01433 -3.49457 Z66 -4.11045 -0.00000 -0.01374 -0.02740 -0.03838 -4.14883 X67 -9.12238 0.00003 -0.01028 0.00364 -0.00678 -9.12916 Y67 -5.83620 0.00002 0.01149 -0.00382 0.01049 -5.82570 Z67 -1.72649 -0.00001 0.00347 -0.00795 -0.00604 -1.73253 X68 -4.49694 -0.00002 0.01467 0.02964 0.04386 -4.45309 Y68 -2.53414 0.00002 -0.02237 -0.02737 -0.04074 -2.57488 Z68 -5.13426 -0.00001 0.00427 0.00760 0.01579 -5.11847 X69 -4.42673 -0.00001 0.01239 0.05541 0.06717 -4.35956 Y69 -3.97930 0.00002 -0.02647 -0.04019 -0.05492 -4.03423 Z69 -6.63937 0.00001 0.00811 0.02091 0.03025 -6.60912 X70 -2.56205 -0.00004 0.01669 0.02103 0.03731 -2.52474 Y70 -1.85091 -0.00000 -0.03065 -0.00920 -0.03155 -1.88246 Z70 -4.79042 0.00001 0.00858 0.01991 0.03348 -4.75693 X71 -5.63484 0.00003 0.02496 0.02338 0.04782 -5.58702 Y71 -0.95393 -0.00006 -0.01866 -0.04293 -0.05123 -1.00516 Z71 -5.83703 0.00001 -0.00343 -0.01756 -0.01406 -5.85109 X72 -3.77107 -0.00000 -0.00658 0.00999 0.00321 -3.76786 Y72 -6.07956 0.00002 -0.01679 -0.01150 -0.02467 -6.10423 Z72 -2.24372 0.00001 0.01508 0.03362 0.04606 -2.19766 X73 -3.57256 -0.00002 -0.01319 0.02213 0.00855 -3.56401 Y73 -7.14284 0.00003 -0.02640 -0.02339 -0.04292 -7.18576 Z73 -4.02908 0.00002 0.02023 0.04202 0.05761 -3.97147 X74 -4.47991 0.00002 -0.01075 0.00020 -0.01060 -4.49051 Y74 -7.39958 0.00003 -0.00648 -0.00163 -0.00714 -7.40672 Z74 -0.80741 -0.00004 0.02230 0.03754 0.05489 -0.75252 X75 -1.88217 -0.00007 -0.00282 0.00570 0.00276 -1.87941 Y75 -5.40186 -0.00002 -0.02234 -0.00783 -0.02760 -5.42946 Z75 -1.69194 0.00000 0.00965 0.04255 0.05061 -1.64133 X76 -8.13427 -0.00003 0.00450 0.00378 0.00838 -8.12589 Y76 0.74601 0.00019 0.00220 0.00085 0.00291 0.74892 Z76 -0.09687 -0.00011 -0.00778 -0.02840 -0.02575 -0.12263 X77 -7.57994 -0.00041 -0.00601 -0.01166 -0.01736 -7.59729 Y77 3.05458 -0.00134 -0.01072 0.00243 -0.01164 3.04294 Z77 1.62308 -0.00135 0.01477 -0.02439 0.00498 1.62806 X78 -8.94921 -0.00127 0.11937 0.02202 0.14164 -8.80756 Y78 4.53683 0.00112 0.06131 0.01410 0.07327 4.61010 Z78 1.11074 -0.00069 -0.09935 -0.05689 -0.13865 0.97210 X79 -5.67314 0.00199 0.05657 -0.00277 0.05411 -5.61903 Y79 3.80282 0.00041 -0.11563 -0.01883 -0.13766 3.66517 Z79 1.31680 -0.00043 0.17129 0.02288 0.20970 1.52650 X80 -7.82609 -0.00052 -0.19797 -0.06298 -0.26044 -8.08652 Y80 2.67137 -0.00059 0.00977 0.01285 0.01562 2.68699 Z80 3.63471 0.00240 -0.00528 -0.03539 -0.02667 3.60804 X81 -10.76805 -0.00007 -0.00643 -0.00476 -0.01103 -10.77908 Y81 -0.30273 0.00011 0.01399 0.00705 0.01978 -0.28295 Z81 0.58257 -0.00002 -0.03520 -0.05508 -0.08146 0.50111 X82 -12.16562 0.00017 0.00918 0.00361 0.01292 -12.15270 Y82 1.19684 -0.00021 0.03268 0.01147 0.04364 1.24048 Z82 0.17655 0.00010 -0.01660 -0.06657 -0.07142 0.10513 X83 -10.93447 -0.00002 -0.01897 -0.02608 -0.04469 -10.97916 Y83 -0.76725 0.00007 -0.01398 0.00548 -0.01344 -0.78069 Z83 2.60214 -0.00017 -0.04351 -0.05748 -0.09306 2.50908 X84 -11.30297 0.00013 -0.01681 0.00175 -0.01504 -11.31801 Y84 -1.97682 0.00027 0.03719 0.01045 0.04850 -1.92832 Z84 -0.52749 0.00016 -0.06279 -0.06284 -0.11979 -0.64727 X85 -8.23256 0.00016 0.03353 0.03377 0.06713 -8.16543 Y85 1.82672 -0.00003 0.00243 -0.00797 -0.00067 1.82604 Z85 -2.81387 0.00010 -0.00834 -0.03254 -0.02847 -2.84234 X86 -9.54298 -0.00006 0.02839 0.04172 0.06995 -9.47303 Y86 3.44876 0.00006 -0.00132 -0.00224 0.00136 3.45012 Z86 -2.80254 0.00001 -0.02635 -0.05063 -0.06144 -2.86398 X87 -8.94968 -0.00001 0.05233 0.03929 0.09129 -8.85839 Y87 0.45951 -0.00007 -0.00228 -0.01065 -0.00549 0.45402 Z87 -4.20058 -0.00006 -0.01387 -0.03244 -0.03635 -4.23693 X88 -6.35841 -0.00016 0.03835 0.04171 0.07984 -6.27858 Y88 2.51208 -0.00007 0.00490 -0.02009 -0.00929 2.50280 Z88 -3.42648 0.00003 0.01042 -0.02007 0.00381 -3.42267 Item Value Threshold Converged? Maximum Force 0.002396 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.260436 0.001800 NO RMS Displacement 0.044338 0.001200 NO Predicted change in Energy=-1.080385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000530 0.938469 -0.011336 2 16 0 0.133596 2.099460 -2.185569 3 16 0 -1.118251 3.295221 -1.113167 4 16 0 0.057572 4.587600 -0.011607 5 16 0 1.161009 3.237027 1.103849 6 16 0 -0.160734 2.103110 2.156951 7 15 0 2.876059 -0.854807 -0.026006 8 15 0 -2.877593 -0.852568 0.028399 9 7 0 1.513235 -0.059934 0.046312 10 7 0 -1.501366 -0.082187 -0.064187 11 6 0 3.489989 -1.091497 1.750220 12 6 0 4.010592 0.268647 2.276081 13 1 0 4.212446 0.148292 3.354827 14 1 0 3.245913 1.056580 2.158507 15 1 0 4.945337 0.591908 1.799268 16 6 0 4.598030 -2.147672 1.935190 17 1 0 4.947251 -2.087704 2.981968 18 1 0 5.468219 -1.978536 1.284016 19 1 0 4.233746 -3.172115 1.771032 20 6 0 2.300503 -1.431436 2.685772 21 1 0 2.700755 -1.445405 3.715427 22 1 0 1.839645 -2.407852 2.498505 23 1 0 1.522380 -0.653959 2.628111 24 6 0 2.574715 -2.531088 -0.863696 25 6 0 1.770174 -3.402159 0.128794 26 1 0 1.400700 -4.288634 -0.416633 27 1 0 0.900051 -2.851844 0.521161 28 1 0 2.380040 -3.760690 0.969099 29 6 0 1.652107 -2.336960 -2.097537 30 1 0 1.197178 -3.316127 -2.332919 31 1 0 2.191893 -2.005082 -2.991840 32 1 0 0.837954 -1.624678 -1.885681 33 6 0 3.827116 -3.319660 -1.294990 34 1 0 3.489710 -4.306703 -1.661324 35 1 0 4.530012 -3.495575 -0.466922 36 1 0 4.370496 -2.834923 -2.118565 37 6 0 4.128515 0.135252 -1.039114 38 6 0 5.597594 -0.303301 -0.868533 39 1 0 6.199770 0.243256 -1.616817 40 1 0 5.747181 -1.379295 -1.042948 41 1 0 6.000991 -0.052484 0.123063 42 6 0 3.995984 1.646231 -0.724386 43 1 0 4.764579 2.165184 -1.325440 44 1 0 4.151499 1.914945 0.326096 45 1 0 3.006628 2.015900 -1.033982 46 6 0 3.758501 0.026564 -2.537698 47 1 0 4.345385 0.791430 -3.076117 48 1 0 2.688283 0.240819 -2.704174 49 1 0 4.010208 -0.949162 -2.974229 50 6 0 -2.959177 -1.770400 1.682534 51 6 0 -1.579464 -2.386622 2.019605 52 1 0 -1.638214 -2.767988 3.054556 53 1 0 -0.783761 -1.622514 1.976916 54 1 0 -1.300366 -3.228160 1.375060 55 6 0 -4.044416 -2.862035 1.776476 56 1 0 -4.073490 -3.218043 2.822529 57 1 0 -3.828042 -3.731572 1.139516 58 1 0 -5.048188 -2.487856 1.524790 59 6 0 -3.218362 -0.733264 2.800834 60 1 0 -3.035779 -1.233484 3.767390 61 1 0 -4.255503 -0.373055 2.809000 62 1 0 -2.531238 0.127841 2.724457 63 6 0 -2.959989 -2.071956 -1.420163 64 6 0 -4.356467 -2.639664 -1.742058 65 1 0 -4.228987 -3.431507 -2.502526 66 1 0 -5.031368 -1.883178 -2.167968 67 1 0 -4.846377 -3.093794 -0.867291 68 6 0 -2.369394 -1.415246 -2.694791 69 1 0 -2.324064 -2.201973 -3.469426 70 1 0 -1.347335 -1.048948 -2.512086 71 1 0 -2.967309 -0.589735 -3.096517 72 6 0 -2.010298 -3.255548 -1.115898 73 1 0 -1.906181 -3.845326 -2.044117 74 1 0 -2.393627 -3.929347 -0.337969 75 1 0 -1.009188 -2.896631 -0.829925 76 6 0 -4.301849 0.398485 -0.080183 77 6 0 -4.016185 1.628198 0.823346 78 1 0 -4.654425 2.453239 0.462275 79 1 0 -2.968305 1.952778 0.761661 80 1 0 -4.273731 1.459945 1.874850 81 6 0 -5.707103 -0.136528 0.262402 82 1 0 -6.431602 0.668193 0.039472 83 1 0 -5.811872 -0.380060 1.329810 84 1 0 -5.996449 -1.017202 -0.328727 85 6 0 -4.323542 0.942107 -1.529545 86 1 0 -5.012546 1.803585 -1.555461 87 1 0 -4.694145 0.203959 -2.253442 88 1 0 -3.324419 1.291070 -1.844984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113595 0.0744495 0.0599985 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6855.5950271255 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204630 LenP2D= 378905. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 3.00D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001582 0.000173 0.000281 Ang= 0.19 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.004741 -0.000003 -0.000857 Ang= 0.55 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 63894675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1062. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 4087 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1541 1023. Error on total polarization charges = 0.02633 SCF Done: E(RMN15L) = -4579.02303071 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204630 LenP2D= 378905. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 -0.000008945 0.000006225 -0.000027367 2 16 0.000003119 -0.000000256 -0.000003529 3 16 0.000061447 -0.000008943 0.000025196 4 16 0.000039014 -0.000048916 -0.000024351 5 16 -0.000044566 0.000014197 -0.000040785 6 16 0.000012854 0.000002030 -0.000044186 7 15 -0.000010848 -0.000003180 0.000006880 8 15 -0.000010589 0.000027571 0.000009496 9 7 -0.000008712 0.000002553 0.000001862 10 7 -0.000010385 0.000040608 -0.000003483 11 6 -0.000003942 0.000042732 0.000015842 12 6 0.000000525 -0.000020024 -0.000021474 13 1 -0.000006138 -0.000018394 -0.000010299 14 1 -0.000000255 0.000011673 -0.000004127 15 1 -0.000015583 -0.000002576 0.000013147 16 6 0.000016091 -0.000013261 0.000028811 17 1 -0.000016963 -0.000016145 -0.000044784 18 1 -0.000034895 -0.000003424 0.000029465 19 1 -0.000001376 0.000008719 0.000016274 20 6 0.000063611 0.000010960 -0.000012904 21 1 0.000010737 -0.000008509 0.000009206 22 1 -0.000043705 -0.000059066 -0.000011664 23 1 -0.000020938 0.000053568 -0.000007538 24 6 0.000006672 -0.000016679 -0.000029907 25 6 -0.000017360 -0.000033176 -0.000014051 26 1 0.000020627 0.000051496 0.000047083 27 1 0.000025351 -0.000016943 -0.000020202 28 1 -0.000025105 0.000006923 -0.000021729 29 6 0.000009389 0.000038581 0.000005883 30 1 0.000011571 0.000014111 0.000010835 31 1 -0.000021365 -0.000003460 0.000030830 32 1 0.000062102 -0.000024257 -0.000003710 33 6 -0.000010481 -0.000007973 0.000011759 34 1 0.000011429 0.000036352 0.000028144 35 1 -0.000044709 0.000000887 -0.000040675 36 1 -0.000046868 -0.000019773 0.000048415 37 6 -0.000000664 -0.000005191 -0.000006366 38 6 0.000007098 0.000004993 0.000023715 39 1 -0.000019104 -0.000014435 0.000020009 40 1 0.000006425 0.000004059 0.000013606 41 1 -0.000014256 -0.000016214 -0.000031227 42 6 -0.000016723 0.000028950 0.000011018 43 1 -0.000031978 -0.000017817 0.000030960 44 1 -0.000008487 -0.000022879 -0.000080182 45 1 0.000076838 -0.000002731 0.000048106 46 6 0.000008442 -0.000004021 0.000014483 47 1 -0.000006400 -0.000004524 0.000004962 48 1 0.000010927 0.000003886 0.000004022 49 1 0.000005017 0.000017349 0.000022630 50 6 0.000030580 0.000070136 0.000036027 51 6 0.000037353 0.000000660 -0.000051012 52 1 0.000009415 -0.000024093 -0.000005843 53 1 -0.000043544 -0.000055998 -0.000020483 54 1 0.000008447 0.000026867 0.000030104 55 6 -0.000061003 -0.000062360 -0.000003674 56 1 -0.000005633 -0.000004805 -0.000097749 57 1 -0.000025580 0.000091174 0.000082028 58 1 0.000130413 -0.000052561 0.000039232 59 6 -0.000005640 -0.000057933 -0.000092584 60 1 0.000003318 -0.000072549 0.000057602 61 1 -0.000011271 -0.000007709 0.000004138 62 1 0.000033678 0.000037607 -0.000033428 63 6 0.000015948 -0.000053111 0.000008104 64 6 -0.000010310 -0.000006446 -0.000020791 65 1 -0.000008523 0.000050004 0.000047167 66 1 0.000039144 -0.000036079 0.000033451 67 1 0.000014473 -0.000001141 -0.000043551 68 6 0.000039340 0.000057308 -0.000085497 69 1 -0.000004216 0.000114571 0.000094328 70 1 -0.000139332 -0.000012179 -0.000049396 71 1 0.000067782 -0.000084059 0.000038772 72 6 -0.000012295 0.000038932 -0.000034581 73 1 -0.000000480 0.000048201 0.000038973 74 1 0.000001323 0.000004105 -0.000001716 75 1 -0.000049307 0.000011646 -0.000029838 76 6 0.000002003 0.000010533 0.000036909 77 6 -0.000013765 -0.000227717 -0.000166462 78 1 -0.000104204 0.000199408 -0.000190208 79 1 0.000314763 0.000057094 0.000023758 80 1 -0.000193610 -0.000070724 0.000161737 81 6 -0.000011751 -0.000014625 0.000024840 82 1 0.000008112 -0.000022809 0.000001549 83 1 0.000009587 -0.000004595 0.000015035 84 1 0.000016516 0.000012211 0.000055575 85 6 -0.000034211 0.000010591 0.000044587 86 1 -0.000016764 -0.000004996 -0.000002139 87 1 -0.000032187 0.000001414 0.000040872 88 1 0.000033486 0.000018370 -0.000013936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314763 RMS 0.000049257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 5 DE= -1.31D-05 DEPred=-1.08D-04 R= 1.21D-01 Trust test= 1.21D-01 RLast= 2.89D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 1 1 0 Eigenvalues --- -0.00018 0.00015 0.00035 0.00047 0.00056 Eigenvalues --- 0.00067 0.00079 0.00100 0.00125 0.00128 Eigenvalues --- 0.00143 0.00168 0.00176 0.00186 0.00210 Eigenvalues --- 0.00212 0.00228 0.00273 0.00289 0.00297 Eigenvalues --- 0.00304 0.00317 0.00327 0.00330 0.00451 Eigenvalues --- 0.00459 0.00499 0.00551 0.00555 0.00572 Eigenvalues --- 0.00607 0.00620 0.00627 0.00638 0.00648 Eigenvalues --- 0.00658 0.00684 0.00694 0.00697 0.00721 Eigenvalues --- 0.00734 0.00792 0.00803 0.00812 0.00835 Eigenvalues --- 0.00842 0.00873 0.00914 0.00925 0.00934 Eigenvalues --- 0.00958 0.01076 0.01094 0.01114 0.01210 Eigenvalues --- 0.01229 0.01338 0.01342 0.01360 0.01378 Eigenvalues --- 0.01462 0.01488 0.01506 0.01555 0.01678 Eigenvalues --- 0.01701 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03995 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05298 0.05303 0.05354 0.05379 Eigenvalues --- 0.05459 0.05677 0.05698 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05890 0.05914 0.05934 Eigenvalues --- 0.05947 0.05958 0.05968 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07163 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10698 0.10717 0.10725 Eigenvalues --- 0.10757 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10939 0.10963 Eigenvalues --- 0.11013 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16880 0.16956 0.16991 0.17100 0.17451 Eigenvalues --- 0.17494 0.18009 0.18039 0.18056 0.18092 Eigenvalues --- 0.18245 0.18352 0.18823 0.19975 0.20025 Eigenvalues --- 0.20051 0.20113 0.21553 0.21602 0.23235 Eigenvalues --- 0.26155 0.26289 0.26395 0.26482 0.26991 Eigenvalues --- 0.34121 0.34352 0.35784 0.37320 0.37535 Eigenvalues --- 0.38103 0.38805 0.38936 0.39004 0.39184 Eigenvalues --- 0.39247 0.39293 0.40043 0.40162 0.40253 Eigenvalues --- 0.40283 0.46147 0.48031 0.48056 0.48377 Eigenvalues --- 0.48537 0.52493 0.62729 0.62871 0.62907 Eigenvalues --- 0.62990 0.63443 0.63503 0.65903 0.66124 Eigenvalues --- 0.66687 0.66942 0.67069 0.67098 0.69677 Eigenvalues --- 0.69681 0.69837 0.69857 0.70352 0.70442 Eigenvalues --- 0.77135 0.77216 0.77484 0.79864 0.80103 Eigenvalues --- 0.80374 0.80542 0.80734 0.80802 0.80914 Eigenvalues --- 0.81117 0.81262 0.81573 0.81802 0.81893 Eigenvalues --- 0.81933 0.82115 0.82139 0.82252 0.82378 Eigenvalues --- 0.82553 0.82616 0.82835 0.83281 0.85521 Eigenvalues --- 0.85729 0.85851 0.86067 0.86224 0.86458 Eigenvalues --- 0.86930 0.87092 0.87343 0.87430 0.87714 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-1.85717716D-04 EMin=-1.82353034D-04 I= 1 Eig= -1.82D-04 Dot1= 1.46D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.46D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.10D-05. Quartic linear search produced a step of -0.35312. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.707 B after Tr= 0.000368 0.000316 -0.007442 Rot= 1.000000 0.000798 0.000064 0.000035 Ang= 0.09 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00057 -0.00001 -0.00020 -0.00065 -0.00036 0.00022 Y1 1.79483 0.00001 0.00044 0.00106 0.00183 1.79667 Z1 0.04158 -0.00003 -0.00856 -0.01902 -0.03789 0.00368 X2 0.25193 0.00000 -0.00057 0.01661 0.01720 0.26914 Y2 4.06450 -0.00000 -0.00870 -0.02068 -0.03558 4.02891 Z2 -4.02580 -0.00000 -0.01331 -0.02953 -0.05668 -4.08248 X3 -2.12529 0.00006 -0.00195 0.01279 0.01191 -2.11338 Y3 6.27850 -0.00001 -0.00635 -0.00367 -0.01281 6.26569 Z3 -1.96274 0.00003 -0.01703 -0.05327 -0.08801 -2.05075 X4 0.08434 0.00004 -0.00287 0.00707 0.00516 0.08950 Y4 8.68987 -0.00005 0.00028 0.00292 0.00363 8.69351 Z4 0.16748 -0.00002 -0.02384 -0.05434 -0.09949 0.06799 X5 2.17454 -0.00004 -0.00162 -0.00341 -0.00451 2.17004 Y5 6.10670 0.00001 0.00612 0.01153 0.02129 6.12800 Z5 2.23228 -0.00004 -0.01760 -0.03346 -0.06800 2.16428 X6 -0.31936 0.00001 -0.00085 -0.01100 -0.01173 -0.33109 Y6 3.91923 0.00000 0.00957 0.02210 0.03860 3.95783 Z6 4.17805 -0.00004 -0.01293 -0.03142 -0.05815 4.11991 X7 5.44635 -0.00001 -0.00048 -0.00156 -0.00178 5.44457 Y7 -1.57413 -0.00000 -0.00012 -0.00096 -0.00120 -1.57532 Z7 -0.03784 0.00001 0.00013 0.00415 0.00005 -0.03779 X8 -5.42659 -0.00001 0.00022 -0.00156 -0.00109 -5.42769 Y8 -1.60929 0.00003 -0.00006 0.00222 0.00292 -1.60637 Z8 0.04438 0.00001 -0.00166 0.00132 -0.00592 0.03846 X9 2.86552 -0.00001 -0.00079 -0.00346 -0.00390 2.86162 Y9 -0.08368 0.00000 -0.00012 -0.00294 -0.00277 -0.08645 Z9 0.12140 0.00000 -0.00399 -0.00817 -0.01910 0.10230 X10 -2.83067 -0.00001 -0.00021 -0.00421 -0.00405 -2.83472 Y10 -0.14156 0.00004 0.00040 0.00550 0.00623 -0.13533 Z10 -0.09897 -0.00000 -0.00564 -0.01090 -0.02413 -0.12310 X11 6.60190 -0.00000 -0.00594 -0.02062 -0.02676 6.57514 Y11 -2.07878 0.00004 0.00124 -0.00062 0.00579 -2.07299 Z11 3.31219 0.00002 0.00221 0.01076 0.00967 3.32187 X12 7.57491 0.00000 -0.00744 -0.02945 -0.03705 7.53786 Y12 0.47627 -0.00002 0.00176 0.00001 0.00855 0.48482 Z12 4.35467 -0.00002 0.00299 0.01720 0.01293 4.36760 X13 7.95340 -0.00001 -0.01097 -0.04094 -0.05234 7.90106 Y13 0.21287 -0.00002 0.00238 -0.00046 0.01192 0.22479 Z13 6.38942 -0.00001 0.00371 0.01925 0.01618 6.40560 X14 6.12510 -0.00000 -0.00715 -0.03018 -0.03736 6.08775 Y14 1.96408 0.00001 0.00185 -0.00179 0.00660 1.97068 Z14 4.15703 -0.00000 0.00008 0.00957 -0.00015 4.15687 X15 9.34083 -0.00002 -0.00585 -0.02539 -0.03124 9.30959 Y15 1.10963 -0.00000 0.00155 0.00280 0.00961 1.11924 Z15 3.46831 0.00001 0.00578 0.02769 0.02544 3.49375 X16 8.70209 0.00002 -0.00683 -0.02186 -0.02907 8.67301 Y16 -4.07349 -0.00001 0.00080 0.00043 0.00678 -4.06671 Z16 3.62913 0.00003 0.00679 0.02399 0.03094 3.66006 X17 9.35799 -0.00002 -0.01051 -0.03525 -0.04638 9.31160 Y17 -3.99413 -0.00002 0.00142 -0.00010 0.01000 -3.98412 Z17 5.61024 -0.00004 0.00797 0.02830 0.03638 5.64663 X18 10.34764 -0.00003 -0.00433 -0.01402 -0.01856 10.32908 Y18 -3.72572 -0.00000 -0.00009 0.00150 0.00493 -3.72080 Z18 2.40777 0.00003 0.00974 0.03524 0.04479 2.45256 X19 8.02101 -0.00000 -0.00676 -0.01873 -0.02596 7.99505 Y19 -6.00577 0.00001 0.00069 0.00034 0.00608 -5.99969 Z19 3.28223 0.00002 0.00618 0.01888 0.02821 3.31043 X20 4.35310 0.00006 -0.00921 -0.03073 -0.04041 4.31270 Y20 -2.76118 0.00001 0.00244 -0.00226 0.00827 -2.75291 Z20 5.06380 -0.00001 -0.00148 -0.00329 -0.00726 5.05654 X21 5.10598 0.00001 -0.01186 -0.04199 -0.05457 5.05141 Y21 -2.82059 -0.00001 0.00088 -0.00570 0.00634 -2.81425 Z21 7.01019 0.00001 -0.00034 0.00083 -0.00181 7.00839 X22 3.48929 -0.00004 -0.01068 -0.02967 -0.04089 3.44840 Y22 -4.60255 -0.00006 0.00328 -0.00101 0.00978 -4.59276 Z22 4.67455 -0.00001 -0.00380 -0.01123 -0.01469 4.65986 X23 2.87776 -0.00002 -0.00783 -0.02923 -0.03741 2.84035 Y23 -1.29530 0.00005 0.00414 -0.00130 0.01088 -1.28442 Z23 4.97895 -0.00001 -0.00300 -0.00971 -0.01773 4.96122 X24 4.89084 0.00001 0.00198 0.01083 0.01306 4.90391 Y24 -4.71427 -0.00002 -0.00053 -0.00025 -0.00349 -4.71776 Z24 -1.67963 -0.00003 -0.00013 -0.00091 -0.00033 -1.67997 X25 3.37278 -0.00002 -0.00119 0.00234 0.00105 3.37383 Y25 -6.39966 -0.00003 -0.00052 -0.00433 -0.00453 -6.40419 Z25 0.16257 -0.00001 -0.00280 -0.01219 -0.01178 0.15079 X26 2.68231 0.00002 0.00207 0.01469 0.01668 2.69899 Y26 -8.05810 0.00005 -0.00139 -0.00595 -0.00867 -8.06676 Z26 -0.89995 0.00005 -0.00366 -0.01732 -0.01521 -0.91516 X27 1.72352 0.00003 -0.00343 -0.00553 -0.00909 1.71443 Y27 -5.37914 -0.00002 -0.00080 -0.00852 -0.00770 -5.38684 Z27 0.91982 -0.00002 -0.00736 -0.02519 -0.03118 0.88864 X28 4.52470 -0.00003 -0.00455 -0.00789 -0.01279 4.51190 Y28 -7.10216 0.00001 0.00066 -0.00157 0.00187 -7.10029 Z28 1.74004 -0.00002 0.00018 -0.00360 0.00105 1.74109 X29 3.15038 0.00001 0.00553 0.02390 0.03001 3.18039 Y29 -4.31081 0.00004 -0.00107 -0.00103 -0.00842 -4.31924 Z29 -4.00746 0.00001 -0.00303 -0.01076 -0.01394 -4.02140 X30 2.29796 0.00001 0.00649 0.03222 0.03923 2.33719 Y30 -6.15567 0.00001 -0.00132 -0.00276 -0.01111 -6.16679 Z30 -4.48769 0.00001 -0.00398 -0.01820 -0.01949 -4.50718 X31 4.17134 -0.00002 0.00818 0.03193 0.04095 4.21229 Y31 -3.64931 -0.00000 -0.00147 0.00406 -0.00646 -3.65576 Z31 -5.68374 0.00003 -0.00149 -0.00374 -0.00631 -5.69005 X32 1.60644 0.00006 0.00453 0.01739 0.02254 1.62898 Y32 -2.97767 -0.00002 -0.00114 -0.00583 -0.01252 -2.99018 Z32 -3.58546 -0.00000 -0.00592 -0.01873 -0.02712 -3.61258 X33 7.26421 -0.00001 0.00378 0.01779 0.02182 7.28603 Y33 -6.18111 -0.00001 -0.00045 0.00346 -0.00117 -6.18228 Z33 -2.51730 0.00001 0.00432 0.01278 0.02044 -2.49685 X34 6.63438 0.00001 0.00545 0.02471 0.03038 6.66476 Y34 -8.03556 0.00004 -0.00057 0.00346 -0.00240 -8.03796 Z34 -3.24480 0.00003 0.00299 0.00719 0.01640 -3.22839 X35 8.59076 -0.00004 0.00065 0.00756 0.00824 8.59900 Y35 -6.53755 0.00000 -0.00037 0.00347 0.00134 -6.53621 Z35 -0.95630 -0.00004 0.00702 0.02134 0.03244 -0.92386 X36 8.29071 -0.00005 0.00702 0.02718 0.03472 8.32542 Y36 -5.23322 -0.00002 -0.00035 0.00578 -0.00125 -5.23447 Z36 -4.05465 0.00005 0.00658 0.02074 0.02928 -4.02537 X37 7.81013 -0.00000 0.00297 0.00929 0.01289 7.82302 Y37 0.33970 -0.00001 -0.00100 -0.00035 -0.00460 0.33510 Z37 -1.91327 -0.00001 0.00344 0.01827 0.01473 -1.89854 X38 10.58856 0.00001 0.00240 0.00769 0.01063 10.59919 Y38 -0.48522 0.00000 -0.00067 0.00198 -0.00159 -0.48682 Z38 -1.60087 0.00002 0.00948 0.03823 0.04239 -1.55848 X39 11.72550 -0.00002 0.00527 0.01639 0.02245 11.74794 Y39 0.57726 -0.00001 -0.00108 0.00230 -0.00397 0.57329 Z39 -2.99362 0.00002 0.01149 0.04572 0.05034 -2.94327 X40 10.87893 0.00001 0.00326 0.01212 0.01582 10.89475 Y40 -2.51119 0.00000 -0.00081 0.00213 -0.00218 -2.51337 Z40 -1.96709 0.00001 0.01084 0.04134 0.05013 -1.91695 X41 11.34577 -0.00001 -0.00154 -0.00581 -0.00703 11.33875 Y41 -0.04301 -0.00002 -0.00002 0.00355 0.00360 -0.03940 Z41 0.28278 -0.00003 0.01084 0.04315 0.04805 0.33083 X42 7.54865 -0.00002 0.00126 0.00259 0.00460 7.55324 Y42 3.18279 0.00003 -0.00069 -0.00038 -0.00327 3.17952 Z42 -1.26684 0.00001 0.00145 0.01509 0.00499 -1.26185 X43 8.99974 -0.00003 0.00462 0.01335 0.01893 9.01866 Y43 4.18911 -0.00002 -0.00114 -0.00017 -0.00537 4.18374 Z43 -2.38177 0.00003 0.00552 0.02958 0.02213 -2.35964 X44 7.83711 -0.00001 -0.00507 -0.01815 -0.02270 7.81441 Y44 3.65517 -0.00002 0.00019 0.00009 0.00124 3.65641 Z44 0.72780 -0.00008 0.00207 0.01773 0.00752 0.73532 X45 5.67769 0.00008 0.00303 0.00835 0.01226 5.68994 Y45 3.88550 -0.00000 -0.00110 -0.00142 -0.00557 3.87994 Z45 -1.84256 0.00005 -0.00470 -0.00419 -0.02180 -1.86436 X46 7.11683 0.00001 0.00881 0.02976 0.03955 7.15637 Y46 0.18378 -0.00000 -0.00206 -0.00079 -0.01059 0.17320 Z46 -4.74979 0.00001 0.00215 0.01344 0.00878 -4.74102 X47 8.22270 -0.00001 0.01109 0.03623 0.04853 8.27123 Y47 1.65137 -0.00000 -0.00247 -0.00019 -0.01204 1.63933 Z47 -5.73853 0.00000 0.00394 0.02164 0.01657 -5.72196 X48 5.09359 0.00001 0.00948 0.03203 0.04256 5.13615 Y48 0.58738 0.00000 -0.00173 -0.00117 -0.01103 0.57635 Z48 -5.06077 0.00000 -0.00204 -0.00104 -0.01079 -5.07156 X49 7.60042 0.00001 0.01022 0.03641 0.04759 7.64800 Y49 -1.64301 0.00002 -0.00247 -0.00030 -0.01189 -1.65490 Z49 -5.60742 0.00002 0.00369 0.01646 0.01631 -5.59111 X50 -5.58046 0.00003 0.00671 0.01780 0.02425 -5.55621 Y50 -3.40120 0.00007 -0.00203 -0.01308 -0.00941 -3.41061 Z50 3.13767 0.00004 -0.00267 -0.00524 -0.01061 3.12706 X51 -2.97031 0.00004 0.00823 0.02164 0.02944 -2.94087 Y51 -4.56815 0.00000 -0.00270 -0.01907 -0.01531 -4.58347 Z51 3.75818 -0.00005 -0.01013 -0.03422 -0.04485 3.71333 X52 -3.08242 0.00001 0.01358 0.04241 0.05526 -3.02716 Y52 -5.32490 -0.00002 -0.00307 -0.01911 -0.01262 -5.33752 Z52 5.70022 -0.00001 -0.00999 -0.03314 -0.04244 5.65778 X53 -1.47155 -0.00004 0.00812 0.02334 0.03115 -1.44040 Y53 -3.11779 -0.00006 -0.00266 -0.02217 -0.01860 -3.13638 Z53 3.70680 -0.00002 -0.01442 -0.05183 -0.06887 3.63794 X54 -2.43512 0.00001 0.00455 0.00351 0.00769 -2.42743 Y54 -6.13404 0.00003 -0.00271 -0.02037 -0.01866 -6.15270 Z54 2.51227 0.00003 -0.01187 -0.03985 -0.04965 2.46262 X55 -7.62439 -0.00006 0.00692 0.01812 0.02460 -7.59978 Y55 -5.47406 -0.00006 -0.00213 -0.01300 -0.00906 -5.48312 Z55 3.27352 -0.00000 0.00117 -0.00016 0.00135 3.27487 X56 -7.68062 -0.00001 0.01238 0.03806 0.04970 -7.63092 Y56 -6.18308 -0.00000 -0.00395 -0.02737 -0.02212 -6.20520 Z56 5.23752 -0.00010 0.00060 -0.00511 -0.00302 5.23450 X57 -7.20757 -0.00003 0.00367 0.00540 0.00868 -7.19889 Y57 -7.09351 0.00009 -0.00112 -0.00402 -0.00108 -7.09459 Z57 2.04074 0.00008 -0.00140 -0.01559 -0.01403 2.02671 X58 -9.52282 0.00013 0.00556 0.01387 0.01910 -9.50372 Y58 -4.76492 -0.00005 -0.00185 -0.00970 -0.00604 -4.77096 Z58 2.80732 0.00004 0.00696 0.02461 0.03053 2.83785 X59 -6.08096 -0.00001 0.01273 0.03950 0.05182 -6.02914 Y59 -1.48202 -0.00006 -0.00272 -0.02810 -0.02163 -1.50365 Z59 5.28553 -0.00009 -0.00067 0.01263 0.00616 5.29169 X60 -5.73599 0.00000 0.01864 0.04060 0.05853 -5.67745 Y60 -2.45938 -0.00007 -0.00340 -0.04615 -0.03752 -2.49690 Z60 7.09511 0.00006 -0.00192 0.00242 -0.00368 7.09143 X61 -8.04325 -0.00001 0.01234 0.04525 0.05722 -7.98603 Y61 -0.80848 -0.00001 -0.00331 -0.01306 -0.00697 -0.81545 Z61 5.30970 0.00000 0.00550 0.02847 0.02682 5.33652 X62 -4.78789 0.00003 0.01203 0.05232 0.06407 -4.72382 Y62 0.15208 0.00004 -0.00183 -0.03826 -0.03116 0.12091 Z62 5.17347 -0.00003 -0.00432 0.02069 0.00814 5.18161 X63 -5.56924 0.00002 -0.00473 -0.01863 -0.02292 -5.59216 Y63 -3.86362 -0.00005 0.00197 0.01217 0.01047 -3.85314 Z63 -2.73502 0.00001 -0.00276 -0.00499 -0.00976 -2.74478 X64 -8.20333 -0.00001 -0.00642 -0.02409 -0.03006 -8.23339 Y64 -4.93421 -0.00001 0.00309 0.01792 0.01655 -4.91767 Z64 -3.36785 -0.00002 0.00231 0.00817 0.00983 -3.35803 X65 -7.95458 -0.00001 -0.01041 -0.03629 -0.04617 -8.00074 Y65 -6.40318 0.00005 0.00446 0.02541 0.02304 -6.38013 Z65 -4.83161 0.00005 0.00034 -0.00114 0.00092 -4.83070 X66 -9.48220 0.00004 -0.00820 -0.02910 -0.03665 -9.51885 Y66 -3.49457 -0.00004 0.00393 0.02256 0.02091 -3.47367 Z66 -4.14883 0.00003 0.00705 0.02581 0.02974 -4.11909 X67 -9.12916 0.00001 -0.00247 -0.01231 -0.01460 -9.14377 Y67 -5.82570 -0.00000 0.00173 0.01005 0.01000 -5.81570 Z67 -1.73253 -0.00004 0.00377 0.01039 0.01483 -1.71769 X68 -4.45309 0.00004 -0.00854 -0.03093 -0.03863 -4.49172 Y68 -2.57488 0.00006 0.00380 0.02221 0.01846 -2.55642 Z68 -5.11847 -0.00009 -0.00356 -0.00519 -0.01269 -5.13116 X69 -4.35956 -0.00000 -0.01785 -0.06598 -0.08290 -4.44246 Y69 -4.03423 0.00011 0.00687 0.03612 0.03303 -4.00119 Z69 -6.60912 0.00009 -0.00684 -0.02016 -0.02863 -6.63775 X70 -2.52474 -0.00014 -0.00528 -0.01830 -0.02273 -2.54747 Y70 -1.88246 -0.00001 -0.00337 -0.00645 -0.01695 -1.89941 Z70 -4.75693 -0.00005 -0.00776 -0.01928 -0.03179 -4.78872 X71 -5.58702 0.00007 -0.00507 -0.01747 -0.02150 -5.60852 Y71 -1.00516 -0.00008 0.00926 0.04451 0.04518 -0.95998 Z71 -5.85109 0.00004 0.00334 0.02344 0.02015 -5.83094 X72 -3.76786 -0.00001 -0.00425 -0.01827 -0.02230 -3.79016 Y72 -6.10423 0.00004 0.00077 0.00687 0.00466 -6.09957 Z72 -2.19766 -0.00003 -0.00913 -0.02966 -0.03699 -2.23465 X73 -3.56401 -0.00000 -0.00926 -0.03086 -0.03975 -3.60376 Y73 -7.18576 0.00005 0.00266 0.01850 0.01533 -7.17044 Z73 -3.97147 0.00004 -0.01077 -0.03803 -0.04527 -4.01673 X74 -4.49051 0.00000 -0.00134 -0.01121 -0.01261 -4.50311 Y74 -7.40672 0.00000 -0.00054 -0.00194 -0.00312 -7.40983 Z74 -0.75252 -0.00000 -0.00883 -0.03414 -0.03916 -0.79168 X75 -1.87941 -0.00005 -0.00231 -0.01354 -0.01564 -1.89505 Y75 -5.42946 0.00001 -0.00083 0.00033 -0.00274 -5.43220 Z75 -1.64133 -0.00003 -0.01331 -0.03713 -0.04945 -1.69079 X76 -8.12589 0.00000 -0.00083 -0.00393 -0.00432 -8.13021 Y76 0.74892 0.00001 0.00001 -0.00016 0.00058 0.74950 Z76 -0.12263 0.00004 0.00541 0.02588 0.02162 -0.10100 X77 -7.59729 -0.00001 0.00329 0.01368 0.01734 -7.57995 Y77 3.04294 -0.00023 -0.00096 0.00175 0.00426 3.04720 Z77 1.62806 -0.00017 0.00523 0.01604 0.00801 1.63607 X78 -8.80756 -0.00010 0.00647 -0.06557 -0.05855 -8.86612 Y78 4.61010 0.00020 0.00314 -0.03765 -0.03188 4.57822 Z78 0.97210 -0.00019 0.00194 0.09280 0.07887 1.05097 X79 -5.61903 0.00031 0.00766 -0.02061 -0.01251 -5.63154 Y79 3.66517 0.00006 -0.00611 0.06275 0.05965 3.72481 Z79 1.52650 0.00002 0.00700 -0.08730 -0.09440 1.43211 X80 -8.08652 -0.00019 -0.00171 0.13683 0.13521 -7.95131 Y80 2.68699 -0.00007 -0.00089 -0.01665 -0.01086 2.67612 Z80 3.60804 0.00016 0.00692 0.03249 0.02669 3.63473 X81 -10.77908 -0.00001 0.00086 0.00503 0.00616 -10.77291 Y81 -0.28295 -0.00001 -0.00037 -0.00483 -0.00322 -0.28617 Z81 0.50111 0.00002 0.01211 0.05559 0.05935 0.56045 X82 -12.15270 0.00001 -0.00022 -0.00310 -0.00289 -12.15559 Y82 1.24048 -0.00002 0.00005 -0.01043 -0.00892 1.23156 Z82 0.10513 0.00000 0.01736 0.06337 0.06978 0.17491 X83 -10.97916 0.00001 0.00680 0.02593 0.03272 -10.94644 Y83 -0.78069 -0.00000 -0.00187 0.00158 0.00491 -0.77577 Z83 2.50908 0.00002 0.01228 0.05910 0.06378 2.57286 X84 -11.31801 0.00002 -0.00264 -0.00131 -0.00364 -11.32165 Y84 -1.92832 0.00001 0.00047 -0.01060 -0.00992 -1.93825 Z84 -0.64727 0.00006 0.01259 0.06705 0.07385 -0.57343 X85 -8.16543 -0.00003 -0.00784 -0.03558 -0.04257 -8.20800 Y85 1.82604 0.00001 0.00139 0.00859 0.00639 1.83243 Z85 -2.84234 0.00004 0.00611 0.03022 0.02492 -2.81742 X86 -9.47303 -0.00002 -0.01127 -0.03791 -0.04822 -9.52124 Y86 3.45012 -0.00000 -0.00111 0.00689 0.00228 3.45240 Z86 -2.86398 -0.00000 0.00923 0.05192 0.04698 -2.81700 X87 -8.85839 -0.00003 -0.00747 -0.04707 -0.05361 -8.91200 Y87 0.45402 0.00000 0.00086 0.01458 0.00968 0.46369 Z87 -4.23693 0.00004 0.00627 0.03033 0.02728 -4.20965 X88 -6.27858 0.00003 -0.01004 -0.04284 -0.05191 -6.33048 Y88 2.50280 0.00002 0.00560 0.01560 0.01651 2.51931 Z88 -3.42267 -0.00001 0.00359 0.01518 0.00650 -3.41618 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.135210 0.001800 NO RMS Displacement 0.030645 0.001200 NO Predicted change in Energy=-1.328672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000346 0.938983 -0.012734 2 16 0 0.142228 2.101617 -2.185136 3 16 0 -1.111761 3.298884 -1.117154 4 16 0 0.061194 4.588591 -0.009291 5 16 0 1.159585 3.236192 1.108905 6 16 0 -0.165902 2.101401 2.156228 7 15 0 2.874685 -0.856236 -0.026083 8 15 0 -2.878585 -0.850897 0.026993 9 7 0 1.510943 -0.062682 0.044458 10 7 0 -1.503765 -0.078316 -0.068001 11 6 0 3.475919 -1.106974 1.752593 12 6 0 3.991610 0.249225 2.293531 13 1 0 4.185688 0.119909 3.372682 14 1 0 3.226917 1.037401 2.177137 15 1 0 4.929378 0.577582 1.826270 16 6 0 4.582544 -2.164600 1.937934 17 1 0 4.922962 -2.113389 2.988034 18 1 0 5.458150 -1.990156 1.295526 19 1 0 4.219582 -3.187657 1.762252 20 6 0 2.279403 -1.454640 2.676134 21 1 0 2.672481 -1.479938 3.708385 22 1 0 1.817965 -2.428255 2.475361 23 1 0 1.503043 -0.675097 2.620911 24 6 0 2.580488 -2.525258 -0.880539 25 6 0 1.769658 -3.406541 0.097446 26 1 0 1.408039 -4.289677 -0.458482 27 1 0 0.894411 -2.861678 0.485311 28 1 0 2.372396 -3.770108 0.940719 29 6 0 1.666483 -2.321317 -2.119289 30 1 0 1.216088 -3.299440 -2.367204 31 1 0 2.211875 -1.979637 -3.006399 32 1 0 0.848605 -1.613179 -1.907039 33 6 0 3.837210 -3.308516 -1.309089 34 1 0 3.503950 -4.292465 -1.687268 35 1 0 4.533151 -3.491444 -0.476685 36 1 0 4.387290 -2.815775 -2.123305 37 6 0 4.134857 0.141774 -1.021912 38 6 0 5.602714 -0.297120 -0.841547 39 1 0 6.211055 0.255461 -1.580337 40 1 0 5.754720 -1.371648 -1.022624 41 1 0 5.997164 -0.053485 0.155360 42 6 0 3.998422 1.650254 -0.697259 43 1 0 4.774562 2.173905 -1.284301 44 1 0 4.139907 1.910904 0.357146 45 1 0 3.013081 2.021896 -1.017021 46 6 0 3.778426 0.044863 -2.524541 47 1 0 4.370102 0.814150 -3.051384 48 1 0 2.709785 0.260717 -2.698893 49 1 0 4.034001 -0.927206 -2.966865 50 6 0 -2.946508 -1.791732 1.669473 51 6 0 -1.564153 -2.414922 1.981855 52 1 0 -1.609007 -2.805176 3.014210 53 1 0 -0.767396 -1.652480 1.933828 54 1 0 -1.297000 -3.251824 1.326372 55 6 0 -4.031800 -2.883730 1.759213 56 1 0 -4.047389 -3.257109 2.799395 57 1 0 -3.824284 -3.742748 1.105399 58 1 0 -5.038426 -2.505064 1.527017 59 6 0 -3.190486 -0.772164 2.807024 60 1 0 -3.004217 -1.290494 3.763350 61 1 0 -4.224616 -0.403947 2.829969 62 1 0 -2.496691 0.084422 2.740084 63 6 0 -2.973295 -2.051755 -1.435658 64 6 0 -4.373768 -2.612554 -1.752399 65 1 0 -4.255255 -3.393387 -2.525479 66 1 0 -5.052061 -1.849282 -2.160013 67 1 0 -4.855349 -3.078719 -0.879382 68 6 0 -2.391232 -1.378293 -2.705433 69 1 0 -2.369770 -2.149551 -3.496330 70 1 0 -1.360698 -1.032954 -2.529384 71 1 0 -2.979901 -0.534419 -3.081492 72 6 0 -2.023533 -3.241764 -1.157878 73 1 0 -1.929086 -3.816652 -2.096365 74 1 0 -2.401683 -3.927319 -0.387703 75 1 0 -1.018745 -2.889957 -0.875233 76 6 0 -4.304228 0.400435 -0.054085 77 6 0 -4.006502 1.622856 0.854307 78 1 0 -4.684787 2.432958 0.539421 79 1 0 -2.974363 1.976679 0.741128 80 1 0 -4.201395 1.436056 1.913983 81 6 0 -5.703928 -0.139467 0.303567 82 1 0 -6.433078 0.664670 0.094447 83 1 0 -5.794349 -0.389319 1.370810 84 1 0 -5.998878 -1.017598 -0.288497 85 6 0 -4.346457 0.961629 -1.496194 86 1 0 -5.038215 1.821438 -1.501608 87 1 0 -4.723315 0.232598 -2.226037 88 1 0 -3.352286 1.318753 -1.818240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113147 0.0744458 0.0599886 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6854.9919348793 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204645 LenP2D= 378874. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002876 0.000003 0.000176 Ang= -0.33 deg. ExpMin= 3.27D-02 ExpMax= 2.12D+05 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Inv3: Mode=1 IEnd= 63397227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2517. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3554 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2517. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 4265 3825. Error on total polarization charges = 0.02633 SCF Done: E(RMN15L) = -4579.02301097 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204645 LenP2D= 378874. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 -0.000018909 0.000004940 -0.000025723 2 16 0.000010375 0.000009875 -0.000009041 3 16 0.000089252 0.000032524 0.000056115 4 16 0.000048007 -0.000054102 -0.000010804 5 16 -0.000054358 0.000004576 -0.000024865 6 16 0.000025842 0.000008537 -0.000035823 7 15 -0.000025275 0.000004140 0.000003806 8 15 -0.000000193 0.000054465 0.000009885 9 7 0.000029836 -0.000005657 0.000001860 10 7 -0.000026421 0.000009082 0.000009487 11 6 0.000015011 0.000027320 0.000006422 12 6 -0.000001925 -0.000018833 -0.000023183 13 1 0.000000004 -0.000013496 -0.000006604 14 1 0.000020183 -0.000009741 0.000002182 15 1 -0.000020313 -0.000013351 0.000011463 16 6 -0.000001314 -0.000016597 -0.000001224 17 1 -0.000009686 -0.000012652 -0.000026786 18 1 -0.000034387 -0.000009096 0.000020365 19 1 0.000006446 0.000031698 0.000013400 20 6 0.000018558 -0.000005665 0.000004153 21 1 -0.000003689 -0.000008918 -0.000014125 22 1 -0.000004363 0.000006748 0.000004557 23 1 0.000017767 0.000005392 0.000005402 24 6 0.000012502 -0.000015458 -0.000025587 25 6 -0.000014038 -0.000013963 -0.000004083 26 1 0.000010354 0.000038008 0.000031368 27 1 0.000034696 -0.000012990 -0.000008268 28 1 -0.000017006 0.000008098 -0.000012475 29 6 0.000010485 0.000023652 0.000018558 30 1 -0.000005208 0.000002666 0.000008629 31 1 -0.000006927 0.000009330 0.000007888 32 1 0.000034363 -0.000005196 0.000003306 33 6 -0.000022228 -0.000007877 0.000002360 34 1 -0.000000347 0.000032562 0.000019659 35 1 -0.000033997 0.000000356 -0.000026527 36 1 -0.000036971 -0.000015956 0.000023686 37 6 -0.000002995 -0.000002290 -0.000003844 38 6 0.000002064 -0.000000877 0.000000380 39 1 -0.000017225 -0.000015291 0.000010815 40 1 -0.000000609 0.000000374 0.000003307 41 1 -0.000004300 -0.000009032 -0.000014140 42 6 -0.000004234 0.000008045 0.000002217 43 1 -0.000014746 -0.000012331 0.000013778 44 1 0.000000220 -0.000009961 -0.000036189 45 1 0.000042922 0.000006465 0.000042779 46 6 -0.000002174 -0.000005713 -0.000007692 47 1 -0.000017397 -0.000017244 0.000008926 48 1 0.000016178 -0.000003039 0.000004192 49 1 -0.000008026 0.000018885 0.000013690 50 6 0.000007599 0.000009091 0.000019569 51 6 0.000014105 0.000008087 -0.000034558 52 1 0.000011065 -0.000001633 -0.000009997 53 1 -0.000058031 -0.000062491 0.000000335 54 1 -0.000025241 0.000048507 0.000043100 55 6 -0.000024722 -0.000021196 -0.000030407 56 1 -0.000002453 -0.000008090 -0.000045901 57 1 -0.000014373 0.000067137 0.000047984 58 1 0.000090049 -0.000036004 0.000019023 59 6 -0.000021040 -0.000045032 -0.000049807 60 1 -0.000003206 -0.000041678 0.000034777 61 1 0.000009309 -0.000021627 -0.000004388 62 1 0.000017120 0.000042559 -0.000015778 63 6 0.000012841 -0.000017983 0.000003563 64 6 -0.000000813 -0.000002757 -0.000012353 65 1 0.000006763 0.000023013 0.000019489 66 1 0.000023142 -0.000015020 0.000013767 67 1 0.000007192 -0.000008072 -0.000023566 68 6 0.000010679 0.000027781 -0.000039915 69 1 0.000006792 0.000062064 0.000054568 70 1 -0.000052672 0.000009453 -0.000024129 71 1 0.000024457 -0.000034350 0.000024933 72 6 -0.000006987 0.000024965 -0.000007994 73 1 0.000010993 0.000025779 0.000014664 74 1 0.000004786 0.000005363 -0.000000484 75 1 -0.000032349 0.000019922 -0.000007780 76 6 -0.000026799 0.000057083 0.000044735 77 6 -0.000233323 -0.000894344 -0.000710525 78 1 -0.000747693 0.000807766 -0.000548065 79 1 0.001373949 0.000346866 -0.000171207 80 1 -0.000419775 -0.000377522 0.001245561 81 6 0.000032560 0.000044528 0.000028878 82 1 -0.000000288 -0.000017430 -0.000011700 83 1 0.000011231 0.000001742 0.000035502 84 1 0.000007623 -0.000036829 0.000017494 85 6 -0.000001004 0.000017926 0.000031544 86 1 0.000005568 -0.000024400 0.000001322 87 1 -0.000017707 0.000001709 0.000018915 88 1 -0.000035152 -0.000017298 -0.000018818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373949 RMS 0.000161971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 5 ITU= 0 0 -1 1 1 0 Eigenvalues --- 0.00007 0.00015 0.00035 0.00047 0.00056 Eigenvalues --- 0.00068 0.00081 0.00100 0.00125 0.00128 Eigenvalues --- 0.00155 0.00168 0.00177 0.00188 0.00211 Eigenvalues --- 0.00212 0.00228 0.00273 0.00289 0.00297 Eigenvalues --- 0.00306 0.00317 0.00328 0.00330 0.00451 Eigenvalues --- 0.00459 0.00499 0.00552 0.00555 0.00572 Eigenvalues --- 0.00607 0.00620 0.00627 0.00637 0.00648 Eigenvalues --- 0.00658 0.00684 0.00694 0.00697 0.00721 Eigenvalues --- 0.00734 0.00792 0.00803 0.00812 0.00835 Eigenvalues --- 0.00842 0.00873 0.00914 0.00925 0.00934 Eigenvalues --- 0.00958 0.01076 0.01094 0.01114 0.01210 Eigenvalues --- 0.01229 0.01338 0.01342 0.01360 0.01378 Eigenvalues --- 0.01462 0.01488 0.01506 0.01554 0.01678 Eigenvalues --- 0.01701 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03995 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05298 0.05303 0.05354 0.05379 Eigenvalues --- 0.05459 0.05677 0.05698 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05890 0.05914 0.05934 Eigenvalues --- 0.05947 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07163 0.08097 0.10220 0.10376 0.10419 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10698 0.10717 0.10725 Eigenvalues --- 0.10757 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10939 0.10963 Eigenvalues --- 0.11013 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16882 0.16955 0.16991 0.17100 0.17450 Eigenvalues --- 0.17493 0.18009 0.18040 0.18055 0.18092 Eigenvalues --- 0.18245 0.18352 0.18822 0.19975 0.20026 Eigenvalues --- 0.20051 0.20113 0.21553 0.21601 0.23236 Eigenvalues --- 0.26156 0.26290 0.26395 0.26481 0.26992 Eigenvalues --- 0.34121 0.34352 0.35784 0.37320 0.37534 Eigenvalues --- 0.38103 0.38805 0.38937 0.39006 0.39182 Eigenvalues --- 0.39246 0.39292 0.40043 0.40162 0.40254 Eigenvalues --- 0.40283 0.46147 0.48032 0.48056 0.48376 Eigenvalues --- 0.48537 0.52493 0.62729 0.62872 0.62908 Eigenvalues --- 0.62990 0.63442 0.63502 0.65903 0.66124 Eigenvalues --- 0.66687 0.66941 0.67069 0.67099 0.69677 Eigenvalues --- 0.69681 0.69837 0.69857 0.70352 0.70442 Eigenvalues --- 0.77138 0.77216 0.77483 0.79863 0.80104 Eigenvalues --- 0.80374 0.80541 0.80734 0.80802 0.80914 Eigenvalues --- 0.81116 0.81262 0.81573 0.81802 0.81893 Eigenvalues --- 0.81932 0.82115 0.82140 0.82251 0.82379 Eigenvalues --- 0.82553 0.82615 0.82834 0.83281 0.85517 Eigenvalues --- 0.85729 0.85854 0.86066 0.86225 0.86456 Eigenvalues --- 0.86931 0.87093 0.87344 0.87430 0.87714 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-7.24013601D-05 EMin= 7.20695559D-05 Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.863 B after Tr= -0.000036 0.000082 0.006807 Rot= 1.000000 -0.000742 -0.000068 0.000003 Ang= -0.09 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00022 -0.00002 0.00000 0.00035 0.00033 0.00054 Y1 1.79667 0.00000 0.00000 0.00186 0.00191 1.79858 Z1 0.00368 -0.00003 0.00000 0.01620 0.02568 0.02936 X2 0.26914 0.00001 0.00000 -0.01600 -0.01655 0.25258 Y2 4.02891 0.00001 0.00000 0.02181 0.02791 4.05682 Z2 -4.08248 -0.00001 0.00000 0.02613 0.03891 -4.04357 X3 -2.11338 0.00009 0.00000 -0.00996 -0.01022 -2.12360 Y3 6.26569 0.00003 0.00000 0.00476 0.00782 6.27350 Z3 -2.05075 0.00006 0.00000 0.05278 0.06918 -1.98157 X4 0.08950 0.00005 0.00000 -0.00110 -0.00106 0.08844 Y4 8.69351 -0.00005 0.00000 -0.00138 -0.00148 8.69202 Z4 0.06799 -0.00001 0.00000 0.04960 0.06929 0.13727 X5 2.17004 -0.00005 0.00000 0.00833 0.00863 2.17867 Y5 6.12800 0.00000 0.00000 -0.01029 -0.01348 6.11451 Z5 2.16428 -0.00002 0.00000 0.02897 0.04455 2.20883 X6 -0.33109 0.00003 0.00000 0.01480 0.01536 -0.31574 Y6 3.95783 0.00001 0.00000 -0.01794 -0.02401 3.93382 Z6 4.11991 -0.00004 0.00000 0.02819 0.04088 4.16078 X7 5.44457 -0.00003 0.00000 -0.00086 -0.00091 5.44366 Y7 -1.57532 0.00000 0.00000 -0.00003 0.00008 -1.57524 Z7 -0.03779 0.00000 0.00000 -0.00356 0.00018 -0.03761 X8 -5.42769 -0.00000 0.00000 0.00087 0.00083 -5.42686 Y8 -1.60637 0.00005 0.00000 0.00071 0.00078 -1.60559 Z8 0.03846 0.00001 0.00000 -0.00178 0.00338 0.04184 X9 2.86162 0.00003 0.00000 0.00097 0.00095 2.86257 Y9 -0.08645 -0.00001 0.00000 0.00197 0.00187 -0.08458 Z9 0.10230 0.00000 0.00000 0.00691 0.01320 0.11550 X10 -2.83472 -0.00003 0.00000 0.00037 0.00032 -2.83441 Y10 -0.13533 0.00001 0.00000 0.00285 0.00311 -0.13222 Z10 -0.12310 0.00001 0.00000 0.00946 0.01646 -0.10664 X11 6.57514 0.00002 0.00000 0.01602 0.01642 6.59156 Y11 -2.07299 0.00003 0.00000 -0.00042 -0.00529 -2.07828 Z11 3.32187 0.00001 0.00000 -0.00961 -0.00677 3.31509 X12 7.53786 -0.00000 0.00000 0.02667 0.02722 7.56508 Y12 0.48482 -0.00002 0.00000 -0.00201 -0.00843 0.47639 Z12 4.36760 -0.00002 0.00000 -0.01590 -0.00941 4.35819 X13 7.90106 0.00000 0.00000 0.03533 0.03616 7.93722 Y13 0.22479 -0.00001 0.00000 -0.00165 -0.01109 0.21369 Z13 6.40560 -0.00001 0.00000 -0.01747 -0.01141 6.39418 X14 6.08775 0.00002 0.00000 0.02962 0.03015 6.11790 Y14 1.97068 -0.00001 0.00000 0.00165 -0.00446 1.96621 Z14 4.15687 0.00000 0.00000 -0.01031 -0.00141 4.15546 X15 9.30959 -0.00002 0.00000 0.02448 0.02492 9.33451 Y15 1.11924 -0.00001 0.00000 -0.00730 -0.01243 1.10681 Z15 3.49375 0.00001 0.00000 -0.02435 -0.01716 3.47659 X16 8.67301 -0.00000 0.00000 0.01516 0.01558 8.68860 Y16 -4.06671 -0.00002 0.00000 -0.00331 -0.00868 -4.07538 Z16 3.66006 -0.00000 0.00000 -0.02108 -0.02149 3.63857 X17 9.31160 -0.00001 0.00000 0.02770 0.02839 9.33999 Y17 -3.98412 -0.00001 0.00000 -0.00258 -0.01090 -3.99502 Z17 5.64663 -0.00003 0.00000 -0.02526 -0.02564 5.62099 X18 10.32908 -0.00003 0.00000 0.00808 0.00834 10.33742 Y18 -3.72080 -0.00001 0.00000 -0.00640 -0.00997 -3.73077 Z18 2.45256 0.00002 0.00000 -0.03168 -0.03180 2.42076 X19 7.99505 0.00001 0.00000 0.01048 0.01084 8.00589 Y19 -5.99969 0.00003 0.00000 -0.00269 -0.00754 -6.00724 Z19 3.31043 0.00001 0.00000 -0.01522 -0.01840 3.29203 X20 4.31270 0.00002 0.00000 0.02465 0.02528 4.33798 Y20 -2.75291 -0.00001 0.00000 0.00378 -0.00367 -2.75658 Z20 5.05654 0.00000 0.00000 0.00338 0.00552 5.06206 X21 5.05141 -0.00000 0.00000 0.03601 0.03690 5.08831 Y21 -2.81425 -0.00001 0.00000 0.00221 -0.00813 -2.82239 Z21 7.00839 -0.00001 0.00000 -0.00092 0.00102 7.00940 X22 3.44840 -0.00000 0.00000 0.01855 0.01911 3.46751 Y22 -4.59276 0.00001 0.00000 0.00538 -0.00148 -4.59425 Z22 4.65986 0.00000 0.00000 0.00844 0.00797 4.66783 X23 2.84035 0.00002 0.00000 0.02698 0.02761 2.86795 Y23 -1.28442 0.00001 0.00000 0.00693 -0.00038 -1.28480 Z23 4.96122 0.00001 0.00000 0.01210 0.01662 4.97784 X24 4.90391 0.00001 0.00000 -0.01261 -0.01291 4.89100 Y24 -4.71776 -0.00002 0.00000 -0.00062 0.00193 -4.71583 Z24 -1.67997 -0.00003 0.00000 0.00106 0.00021 -1.67976 X25 3.37383 -0.00001 0.00000 -0.00610 -0.00616 3.36767 Y25 -6.40419 -0.00001 0.00000 0.00452 0.00434 -6.39985 Z25 0.15079 -0.00000 0.00000 0.01152 0.00838 0.15917 X26 2.69899 0.00001 0.00000 -0.01790 -0.01812 2.68088 Y26 -8.06676 0.00004 0.00000 0.00594 0.00735 -8.05941 Z26 -0.91516 0.00003 0.00000 0.01700 0.01148 -0.90367 X27 1.71443 0.00003 0.00000 0.00176 0.00181 1.71624 Y27 -5.38684 -0.00001 0.00000 0.00930 0.00802 -5.37882 Z27 0.88864 -0.00001 0.00000 0.02273 0.02132 0.90997 X28 4.51190 -0.00002 0.00000 0.00253 0.00268 4.51458 Y28 -7.10029 0.00001 0.00000 0.00226 -0.00027 -7.10056 Z28 1.74109 -0.00001 0.00000 0.00416 -0.00017 1.74092 X29 3.18039 0.00001 0.00000 -0.02270 -0.02331 3.15709 Y29 -4.31924 0.00002 0.00000 0.00107 0.00709 -4.31215 Z29 -4.02140 0.00002 0.00000 0.00897 0.00895 -4.01245 X30 2.33719 -0.00001 0.00000 -0.03678 -0.03747 2.29972 Y30 -6.16679 0.00000 0.00000 0.00470 0.01143 -6.15535 Z30 -4.50718 0.00001 0.00000 0.01921 0.01657 -4.49061 X31 4.21229 -0.00001 0.00000 -0.02681 -0.02764 4.18464 Y31 -3.65576 0.00001 0.00000 -0.01068 -0.00218 -3.65795 Z31 -5.69005 0.00001 0.00000 0.00180 0.00261 -5.68744 X32 1.62898 0.00003 0.00000 -0.01198 -0.01252 1.61646 Y32 -2.99018 -0.00001 0.00000 0.01191 0.01733 -2.97286 Z32 -3.61258 0.00000 0.00000 0.01242 0.01460 -3.59798 X33 7.28603 -0.00002 0.00000 -0.02023 -0.02065 7.26538 Y33 -6.18228 -0.00001 0.00000 -0.00616 -0.00240 -6.18468 Z33 -2.49685 0.00000 0.00000 -0.01026 -0.01361 -2.51047 X34 6.66476 -0.00000 0.00000 -0.02820 -0.02872 6.63603 Y34 -8.03796 0.00003 0.00000 -0.00571 -0.00086 -8.03883 Z34 -3.22839 0.00002 0.00000 -0.00459 -0.01061 -3.23901 X35 8.59900 -0.00003 0.00000 -0.01172 -0.01193 8.58707 Y35 -6.53621 0.00000 0.00000 -0.00702 -0.00559 -6.54180 Z35 -0.92386 -0.00003 0.00000 -0.01781 -0.02187 -0.94574 X36 8.32542 -0.00004 0.00000 -0.02793 -0.02855 8.29687 Y36 -5.23447 -0.00002 0.00000 -0.00970 -0.00367 -5.23814 Z36 -4.02537 0.00002 0.00000 -0.01766 -0.01974 -4.04511 X37 7.82302 -0.00000 0.00000 -0.00943 -0.00973 7.81330 Y37 0.33510 -0.00000 0.00000 -0.00232 0.00055 0.33565 Z37 -1.89854 -0.00000 0.00000 -0.01630 -0.01005 -1.90860 X38 10.59919 0.00000 0.00000 -0.00878 -0.00904 10.59015 Y38 -0.48682 -0.00000 0.00000 -0.00729 -0.00492 -0.49173 Z38 -1.55848 0.00000 0.00000 -0.03502 -0.03037 -1.58885 X39 11.74794 -0.00002 0.00000 -0.01610 -0.01654 11.73140 Y39 0.57329 -0.00002 0.00000 -0.00921 -0.00478 0.56851 Z39 -2.94327 0.00001 0.00000 -0.04253 -0.03647 -2.97974 X40 10.89475 -0.00000 0.00000 -0.01482 -0.01514 10.87961 Y40 -2.51337 0.00000 0.00000 -0.00782 -0.00491 -2.51829 Z40 -1.91695 0.00000 0.00000 -0.03718 -0.03558 -1.95253 X41 11.33875 -0.00000 0.00000 0.00443 0.00443 11.34318 Y41 -0.03940 -0.00001 0.00000 -0.00882 -0.00925 -0.04865 Z41 0.33083 -0.00001 0.00000 -0.03989 -0.03469 0.29614 X42 7.55324 -0.00000 0.00000 0.00032 0.00013 7.55337 Y42 3.17952 0.00001 0.00000 -0.00210 -0.00018 3.17934 Z42 -1.26185 0.00000 0.00000 -0.01336 -0.00286 -1.26470 X43 9.01866 -0.00001 0.00000 -0.01062 -0.01095 9.00771 Y43 4.18374 -0.00001 0.00000 -0.00376 -0.00020 4.18353 Z43 -2.35964 0.00001 0.00000 -0.02927 -0.01748 -2.37712 X44 7.81441 0.00000 0.00000 0.02378 0.02387 7.83828 Y44 3.65641 -0.00001 0.00000 -0.00273 -0.00377 3.65264 Z44 0.73532 -0.00004 0.00000 -0.01643 -0.00527 0.73005 X45 5.68994 0.00004 0.00000 -0.00521 -0.00547 5.68448 Y45 3.87994 0.00001 0.00000 0.00087 0.00366 3.88360 Z45 -1.86436 0.00004 0.00000 0.00795 0.01975 -1.84461 X46 7.15637 -0.00000 0.00000 -0.02902 -0.02970 7.12667 Y46 0.17320 -0.00001 0.00000 -0.00174 0.00535 0.17854 Z46 -4.74102 -0.00001 0.00000 -0.01162 -0.00552 -4.74654 X47 8.27123 -0.00002 0.00000 -0.03486 -0.03566 8.23557 Y47 1.63933 -0.00002 0.00000 -0.00285 0.00569 1.64503 Z47 -5.72196 0.00001 0.00000 -0.01973 -0.01160 -5.73356 X48 5.13615 0.00002 0.00000 -0.03104 -0.03175 5.10440 Y48 0.57635 -0.00000 0.00000 -0.00100 0.00657 0.58292 Z48 -5.07156 0.00000 0.00000 0.00206 0.00904 -5.06252 X49 7.64800 -0.00001 0.00000 -0.03573 -0.03653 7.61147 Y49 -1.65490 0.00002 0.00000 -0.00244 0.00591 -1.64900 Z49 -5.59111 0.00001 0.00000 -0.01402 -0.01069 -5.60180 X50 -5.55621 0.00001 0.00000 -0.01219 -0.01183 -5.56804 Y50 -3.41061 0.00001 0.00000 0.01391 0.00938 -3.40123 Z50 3.12706 0.00002 0.00000 0.00382 0.00634 3.13340 X51 -2.94087 0.00001 0.00000 -0.01421 -0.01377 -2.95465 Y51 -4.58347 0.00001 0.00000 0.02263 0.01718 -4.56629 Z51 3.71333 -0.00003 0.00000 0.02971 0.03015 3.74348 X52 -3.02716 0.00001 0.00000 -0.02832 -0.02762 -3.05478 Y52 -5.33752 -0.00000 0.00000 0.03068 0.02235 -5.31517 Z52 5.65778 -0.00001 0.00000 0.03185 0.03119 5.68897 X53 -1.44040 -0.00006 0.00000 -0.01580 -0.01536 -1.45576 Y53 -3.13638 -0.00006 0.00000 0.02423 0.01888 -3.11751 Z53 3.63794 0.00000 0.00000 0.03608 0.03847 3.67640 X54 -2.42743 -0.00003 0.00000 -0.00144 -0.00118 -2.42861 Y54 -6.15270 0.00005 0.00000 0.01842 0.01481 -6.13789 Z54 2.46262 0.00004 0.00000 0.04082 0.03886 2.50147 X55 -7.59978 -0.00002 0.00000 -0.00847 -0.00810 -7.60788 Y55 -5.48312 -0.00002 0.00000 0.01011 0.00539 -5.47772 Z55 3.27487 -0.00003 0.00000 0.00068 0.00040 3.27527 X56 -7.63092 -0.00000 0.00000 -0.02314 -0.02251 -7.65342 Y56 -6.20520 -0.00001 0.00000 0.02179 0.01416 -6.19104 Z56 5.23450 -0.00005 0.00000 0.00455 0.00321 5.23771 X57 -7.19889 -0.00001 0.00000 0.00529 0.00548 -7.19341 Y57 -7.09459 0.00007 0.00000 0.00354 0.00065 -7.09394 Z57 2.02671 0.00005 0.00000 0.01376 0.01102 2.03773 X58 -9.50372 0.00009 0.00000 -0.00624 -0.00593 -9.50965 Y58 -4.77096 -0.00004 0.00000 0.00317 -0.00086 -4.77181 Z58 2.83785 0.00002 0.00000 -0.01951 -0.01849 2.81936 X59 -6.02914 -0.00002 0.00000 -0.03443 -0.03376 -6.06290 Y59 -1.50365 -0.00005 0.00000 0.02922 0.02152 -1.48213 Z59 5.29169 -0.00005 0.00000 -0.01466 -0.00923 5.28246 X60 -5.67745 -0.00000 0.00000 -0.03191 -0.03100 -5.70846 Y60 -2.49690 -0.00004 0.00000 0.04900 0.03861 -2.45829 Z60 7.09143 0.00003 0.00000 -0.00403 -0.00009 7.09133 X61 -7.98603 0.00001 0.00000 -0.04123 -0.04055 -8.02658 Y61 -0.81545 -0.00002 0.00000 0.01079 0.00305 -0.81240 Z61 5.33652 -0.00000 0.00000 -0.02871 -0.02202 5.31450 X62 -4.72382 0.00002 0.00000 -0.05059 -0.04993 -4.77375 Y62 0.12091 0.00004 0.00000 0.04208 0.03455 0.15546 Z62 5.18161 -0.00002 0.00000 -0.02565 -0.01796 5.16366 X63 -5.59216 0.00001 0.00000 0.02109 0.02066 -5.57151 Y63 -3.85314 -0.00002 0.00000 -0.00686 -0.00267 -3.85581 Z63 -2.74478 0.00000 0.00000 0.00296 0.00479 -2.73999 X64 -8.23339 -0.00000 0.00000 0.02956 0.02904 -8.20435 Y64 -4.91767 -0.00000 0.00000 -0.02049 -0.01535 -4.93302 Z64 -3.35803 -0.00001 0.00000 -0.00919 -0.00860 -3.36663 X65 -8.00074 0.00001 0.00000 0.04546 0.04473 -7.95601 Y65 -6.38013 0.00002 0.00000 -0.02476 -0.01745 -6.39758 Z65 -4.83070 0.00002 0.00000 -0.00238 -0.00399 -4.83469 X66 -9.51885 0.00002 0.00000 0.02847 0.02785 -9.49100 Y66 -3.47367 -0.00002 0.00000 -0.02867 -0.02237 -3.49604 Z66 -4.11909 0.00001 0.00000 -0.02292 -0.02003 -4.13911 X67 -9.14377 0.00001 0.00000 0.02283 0.02252 -9.12125 Y67 -5.81570 -0.00001 0.00000 -0.01870 -0.01599 -5.83169 Z67 -1.71769 -0.00002 0.00000 -0.01201 -0.01263 -1.73032 X68 -4.49172 0.00001 0.00000 0.02863 0.02788 -4.46384 Y68 -2.55642 0.00003 0.00000 -0.01200 -0.00428 -2.56070 Z68 -5.13116 -0.00004 0.00000 0.00354 0.00715 -5.12401 X69 -4.44246 0.00001 0.00000 0.06624 0.06528 -4.37718 Y69 -4.00119 0.00006 0.00000 -0.02423 -0.01430 -4.01549 Z69 -6.63775 0.00005 0.00000 0.01736 0.01879 -6.61896 X70 -2.54747 -0.00005 0.00000 0.01443 0.01374 -2.53373 Y70 -1.89941 0.00001 0.00000 0.02113 0.02831 -1.87110 Z70 -4.78872 -0.00002 0.00000 0.01672 0.02109 -4.76762 X71 -5.60852 0.00002 0.00000 0.01113 0.01029 -5.59822 Y71 -0.95998 -0.00003 0.00000 -0.03645 -0.02765 -0.98764 Z71 -5.83094 0.00002 0.00000 -0.02291 -0.01682 -5.84776 X72 -3.79016 -0.00001 0.00000 0.02774 0.02736 -3.76280 Y72 -6.09957 0.00002 0.00000 0.00406 0.00745 -6.09212 Z72 -2.23465 -0.00001 0.00000 0.02630 0.02458 -2.21007 X73 -3.60376 0.00001 0.00000 0.04780 0.04717 -3.55658 Y73 -7.17044 0.00003 0.00000 -0.00378 0.00225 -7.16819 Z73 -4.01673 0.00001 0.00000 0.03323 0.02988 -3.98686 X74 -4.50311 0.00000 0.00000 0.02261 0.02242 -4.48070 Y74 -7.40983 0.00001 0.00000 0.00802 0.00927 -7.40056 Z74 -0.79168 -0.00000 0.00000 0.02740 0.02384 -0.76784 X75 -1.89505 -0.00003 0.00000 0.01918 0.01889 -1.87616 Y75 -5.43220 0.00002 0.00000 0.01711 0.01966 -5.41255 Z75 -1.69079 -0.00001 0.00000 0.03846 0.03749 -1.65330 X76 -8.13021 -0.00003 0.00000 -0.00199 -0.00204 -8.13225 Y76 0.74950 0.00006 0.00000 -0.00272 -0.00240 0.74711 Z76 -0.10100 0.00004 0.00000 -0.02212 -0.01311 -0.11411 X77 -7.57995 -0.00023 0.00000 -0.02141 -0.02120 -7.60116 Y77 3.04720 -0.00089 0.00000 -0.00317 -0.00545 3.04175 Z77 1.63607 -0.00071 0.00000 -0.01372 -0.00138 1.63469 X78 -8.86612 -0.00075 0.00000 0.07196 0.07208 -8.79403 Y78 4.57822 0.00081 0.00000 0.04405 0.04279 4.62101 Z78 1.05097 -0.00055 0.00000 -0.10715 -0.09230 0.95867 X79 -5.63154 0.00137 0.00000 0.02103 0.02123 -5.61031 Y79 3.72481 0.00035 0.00000 -0.07592 -0.07809 3.64672 Z79 1.43211 -0.00017 0.00000 0.10710 0.12008 1.55219 X80 -7.95131 -0.00042 0.00000 -0.16829 -0.16782 -8.11914 Y80 2.67612 -0.00038 0.00000 0.01963 0.01442 2.69054 Z80 3.63473 0.00125 0.00000 -0.03157 -0.01967 3.61505 X81 -10.77291 0.00003 0.00000 -0.00699 -0.00696 -10.77987 Y81 -0.28617 0.00004 0.00000 -0.00523 -0.00584 -0.29201 Z81 0.56045 0.00003 0.00000 -0.04680 -0.03897 0.52148 X82 -12.15559 -0.00000 0.00000 -0.00451 -0.00452 -12.16011 Y82 1.23156 -0.00002 0.00000 -0.00477 -0.00478 1.22678 Z82 0.17491 -0.00001 0.00000 -0.05485 -0.04458 0.13033 X83 -10.94644 0.00001 0.00000 -0.02334 -0.02304 -10.96948 Y83 -0.77577 0.00000 0.00000 -0.00977 -0.01336 -0.78913 Z83 2.57286 0.00004 0.00000 -0.04940 -0.04228 2.53058 X84 -11.32165 0.00001 0.00000 0.00333 0.00320 -11.31845 Y84 -1.93825 -0.00004 0.00000 -0.00316 -0.00207 -1.94031 Z84 -0.57343 0.00002 0.00000 -0.05512 -0.04966 -0.62309 X85 -8.20800 -0.00000 0.00000 0.02156 0.02115 -8.18684 Y85 1.83243 0.00002 0.00000 -0.01332 -0.00896 1.82346 Z85 -2.81742 0.00003 0.00000 -0.02698 -0.01636 -2.83378 X86 -9.52124 0.00001 0.00000 0.01567 0.01527 -9.50598 Y86 3.45240 -0.00002 0.00000 -0.01826 -0.01387 3.43853 Z86 -2.81700 0.00000 0.00000 -0.04833 -0.03514 -2.85214 X87 -8.91200 -0.00002 0.00000 0.03795 0.03735 -8.87465 Y87 0.46369 0.00000 0.00000 -0.02356 -0.01713 0.44656 Z87 -4.20965 0.00002 0.00000 -0.02536 -0.01669 -4.22634 X88 -6.33048 -0.00004 0.00000 0.02500 0.02452 -6.30597 Y88 2.51931 -0.00002 0.00000 -0.01127 -0.00606 2.51325 Z88 -3.41618 -0.00002 0.00000 -0.01434 -0.00296 -3.41913 Item Value Threshold Converged? Maximum Force 0.001374 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.167823 0.001800 NO RMS Displacement 0.025602 0.001200 NO Predicted change in Energy=-2.230487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000050 0.939923 -0.012563 2 16 0 0.132627 2.100630 -2.186578 3 16 0 -1.118821 3.294550 -1.111333 4 16 0 0.058097 4.588059 -0.012670 5 16 0 1.162227 3.237932 1.102496 6 16 0 -0.159184 2.104440 2.156074 7 15 0 2.874741 -0.854859 -0.025966 8 15 0 -2.877609 -0.852073 0.028140 9 7 0 1.511535 -0.060549 0.045504 10 7 0 -1.503479 -0.078064 -0.065447 11 6 0 3.485079 -1.095178 1.750906 12 6 0 4.005634 0.263535 2.280599 13 1 0 4.204391 0.140775 3.359638 14 1 0 3.242064 1.052556 2.162563 15 1 0 4.942028 0.586836 1.806985 16 6 0 4.591831 -2.152692 1.936328 17 1 0 4.938872 -2.094847 2.983873 18 1 0 5.463561 -1.983196 1.287319 19 1 0 4.226978 -3.176582 1.769717 20 6 0 2.293366 -1.435835 2.683315 21 1 0 2.692482 -1.455785 3.713407 22 1 0 1.829255 -2.409972 2.490894 23 1 0 1.517812 -0.655338 2.628161 24 6 0 2.575262 -2.529250 -0.868224 25 6 0 1.768416 -3.402501 0.120378 26 1 0 1.401052 -4.288247 -0.427489 27 1 0 0.897051 -2.853286 0.510972 28 1 0 2.375933 -3.762077 0.961857 29 6 0 1.655792 -2.332074 -2.103936 30 1 0 1.198513 -3.309855 -2.340735 31 1 0 2.198766 -2.001517 -2.996733 32 1 0 0.843212 -1.617432 -1.894060 33 6 0 3.828364 -3.317280 -1.298177 34 1 0 3.491449 -4.303309 -1.667611 35 1 0 4.528918 -3.495491 -0.468738 36 1 0 4.374061 -2.830893 -2.119136 37 6 0 4.129772 0.136758 -1.034333 38 6 0 5.598196 -0.303017 -0.861316 39 1 0 6.202323 0.244542 -1.607276 40 1 0 5.747608 -1.378782 -1.037271 41 1 0 5.999509 -0.054230 0.131565 42 6 0 3.997651 1.647145 -0.716918 43 1 0 4.767673 2.166831 -1.315413 44 1 0 4.151422 1.913614 0.334298 45 1 0 3.009201 2.018101 -1.027556 46 6 0 3.763009 0.031276 -2.533871 47 1 0 4.351137 0.797181 -3.069471 48 1 0 2.693194 0.246001 -2.702214 49 1 0 4.015574 -0.943585 -2.971787 50 6 0 -2.951852 -1.776325 1.678953 51 6 0 -1.570160 -2.392090 2.008560 52 1 0 -1.622222 -2.772051 3.044256 53 1 0 -0.774667 -1.628588 1.959438 54 1 0 -1.295781 -3.234808 1.363849 55 6 0 -4.034561 -2.870434 1.773434 56 1 0 -4.057656 -3.231528 2.817747 57 1 0 -3.819286 -3.736529 1.131578 58 1 0 -5.040261 -2.497524 1.528428 59 6 0 -3.208148 -0.742288 2.800684 60 1 0 -3.020188 -1.244399 3.765479 61 1 0 -4.246132 -0.384378 2.814221 62 1 0 -2.523386 0.121036 2.722854 63 6 0 -2.960975 -2.065484 -1.424954 64 6 0 -4.356688 -2.636229 -1.744730 65 1 0 -4.229332 -3.423714 -2.509635 66 1 0 -5.036030 -1.880153 -2.163967 67 1 0 -4.841553 -3.096641 -0.870501 68 6 0 -2.375336 -1.401823 -2.698302 69 1 0 -2.333552 -2.184090 -3.477339 70 1 0 -1.352437 -1.037227 -2.517545 71 1 0 -2.973825 -0.573593 -3.093046 72 6 0 -2.006966 -3.247373 -1.128011 73 1 0 -1.901604 -3.831790 -2.059436 74 1 0 -2.387420 -3.926538 -0.353291 75 1 0 -1.006864 -2.886349 -0.841095 76 6 0 -4.305507 0.395994 -0.070923 77 6 0 -4.018724 1.623708 0.834802 78 1 0 -4.648099 2.455706 0.465326 79 1 0 -2.964309 1.939791 0.783970 80 1 0 -4.291201 1.455146 1.886106 81 6 0 -5.707574 -0.144118 0.276863 82 1 0 -6.435881 0.658557 0.058818 83 1 0 -5.806493 -0.390198 1.344224 84 1 0 -5.996579 -1.024830 -0.314500 85 6 0 -4.335644 0.943075 -1.518790 86 1 0 -5.031043 1.799679 -1.540448 87 1 0 -4.703444 0.204162 -2.243453 88 1 0 -3.339844 1.300056 -1.836264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113662 0.0744715 0.0600110 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.0992707779 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204652 LenP2D= 378949. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.002155 -0.000108 -0.000282 Ang= 0.25 deg. ExpMin= 3.27D-02 ExpMax= 2.12D+05 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Inv3: Mode=1 IEnd= 63700992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3376. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1986 1425. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3963 592. EnCoef did 8 forward-backward iterations Error on total polarization charges = 0.02633 SCF Done: E(RMN15L) = -4579.02303057 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204652 LenP2D= 378949. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000018077 0.000016919 0.000001273 2 16 -0.000012683 0.000017865 0.000016380 3 16 0.000019600 -0.000003794 -0.000050598 4 16 -0.000020938 0.000010035 0.000007236 5 16 0.000017695 -0.000001720 0.000002162 6 16 0.000002168 -0.000006688 0.000014761 7 15 -0.000000576 -0.000000159 -0.000000863 8 15 0.000023638 -0.000012111 -0.000024842 9 7 0.000031047 0.000012032 -0.000014710 10 7 -0.000062022 -0.000036505 -0.000004705 11 6 0.000002854 0.000019254 0.000004002 12 6 -0.000005687 -0.000007561 -0.000025599 13 1 0.000001604 -0.000003996 0.000008275 14 1 0.000019267 -0.000026140 -0.000000200 15 1 -0.000035526 -0.000016798 0.000018457 16 6 -0.000004772 -0.000019307 -0.000011029 17 1 -0.000001427 -0.000009345 -0.000001829 18 1 -0.000037156 -0.000007704 0.000020695 19 1 0.000010136 0.000038952 0.000011455 20 6 -0.000042068 -0.000011777 0.000005568 21 1 -0.000024719 -0.000008300 -0.000028704 22 1 0.000031576 0.000075724 0.000021199 23 1 0.000055923 -0.000052732 -0.000000963 24 6 -0.000002900 -0.000021772 0.000004347 25 6 -0.000007369 0.000003832 -0.000010256 26 1 0.000003059 0.000019261 0.000007726 27 1 0.000022833 -0.000007839 -0.000008607 28 1 0.000001654 -0.000004229 0.000010351 29 6 -0.000016591 -0.000031391 -0.000014175 30 1 0.000034405 0.000049305 0.000011380 31 1 -0.000003193 0.000006860 -0.000011755 32 1 -0.000000157 -0.000009804 -0.000007913 33 6 -0.000020161 -0.000011338 -0.000010126 34 1 0.000006184 0.000028009 0.000011911 35 1 -0.000002126 -0.000006596 0.000004020 36 1 -0.000015051 -0.000007047 0.000009158 37 6 0.000003731 -0.000002623 0.000004622 38 6 0.000007295 -0.000010852 -0.000002164 39 1 -0.000012955 -0.000012772 0.000013977 40 1 0.000002588 0.000015073 0.000007234 41 1 0.000001900 -0.000007130 0.000000139 42 6 0.000002001 -0.000002186 0.000004872 43 1 -0.000012314 -0.000009561 0.000008504 44 1 -0.000003245 -0.000010197 -0.000020586 45 1 0.000009347 -0.000003577 -0.000008363 46 6 0.000012305 -0.000002855 -0.000007787 47 1 -0.000007214 -0.000013158 0.000006118 48 1 -0.000000244 0.000001851 -0.000003275 49 1 0.000001221 0.000014051 0.000011293 50 6 0.000014695 0.000007813 0.000004001 51 6 -0.000075776 0.000055647 -0.000023399 52 1 -0.000019587 -0.000022158 0.000075420 53 1 0.000037263 0.000051821 -0.000007168 54 1 0.000024578 -0.000063071 -0.000070364 55 6 -0.000006169 0.000011964 -0.000023993 56 1 -0.000003070 0.000004784 0.000005024 57 1 0.000000832 0.000042004 0.000027326 58 1 0.000041527 -0.000018496 0.000006553 59 6 0.000014355 0.000059350 0.000029862 60 1 -0.000017716 0.000047864 -0.000049466 61 1 0.000077873 -0.000018469 0.000010150 62 1 -0.000078208 -0.000138585 0.000004170 63 6 0.000006632 -0.000023027 -0.000002912 64 6 0.000025089 0.000007789 -0.000017329 65 1 -0.000001030 0.000022182 0.000016522 66 1 0.000010540 -0.000008062 -0.000001331 67 1 -0.000001958 -0.000001732 0.000012670 68 6 0.000013466 0.000010371 -0.000009884 69 1 0.000001628 0.000015953 0.000003935 70 1 -0.000030186 -0.000013359 -0.000007719 71 1 0.000012158 -0.000015441 0.000007875 72 6 0.000009477 0.000039508 -0.000002638 73 1 -0.000007277 0.000023963 0.000020855 74 1 0.000001670 0.000003877 0.000002041 75 1 -0.000069198 -0.000013118 -0.000023847 76 6 -0.000026046 -0.000089953 -0.000029334 77 6 0.000216628 0.001101018 0.000964067 78 1 0.001025029 -0.001054309 0.000651056 79 1 -0.001684333 -0.000350201 0.000238027 80 1 0.000501252 0.000484199 -0.001781724 81 6 -0.000032700 -0.000047015 -0.000049533 82 1 0.000035831 -0.000031798 0.000016712 83 1 -0.000011300 -0.000008564 -0.000002604 84 1 0.000008678 0.000038188 0.000011897 85 6 -0.000066149 -0.000015703 -0.000063341 86 1 0.000063837 -0.000077566 0.000015636 87 1 0.000033585 0.000071946 0.000062586 88 1 -0.000036937 -0.000019069 0.000002135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781724 RMS 0.000210003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 DE= 1.42D-07 DEPred=-2.23D-05 R=-6.39D-03 Trust test=-6.39D-03 RLast= 1.71D-01 DXMaxT set to 2.12D-01 ITU= -1 0 0 -1 1 1 0 Eigenvalues --- -0.00033 0.00015 0.00037 0.00048 0.00057 Eigenvalues --- 0.00069 0.00081 0.00100 0.00125 0.00128 Eigenvalues --- 0.00166 0.00170 0.00182 0.00203 0.00211 Eigenvalues --- 0.00212 0.00228 0.00273 0.00289 0.00297 Eigenvalues --- 0.00315 0.00322 0.00328 0.00333 0.00452 Eigenvalues --- 0.00459 0.00499 0.00552 0.00555 0.00572 Eigenvalues --- 0.00607 0.00620 0.00627 0.00638 0.00648 Eigenvalues --- 0.00658 0.00684 0.00694 0.00698 0.00721 Eigenvalues --- 0.00734 0.00792 0.00803 0.00812 0.00835 Eigenvalues --- 0.00842 0.00873 0.00914 0.00925 0.00934 Eigenvalues --- 0.00959 0.01076 0.01094 0.01114 0.01210 Eigenvalues --- 0.01229 0.01338 0.01342 0.01360 0.01378 Eigenvalues --- 0.01463 0.01488 0.01506 0.01555 0.01678 Eigenvalues --- 0.01701 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05298 0.05303 0.05354 0.05379 Eigenvalues --- 0.05459 0.05677 0.05698 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05890 0.05914 0.05934 Eigenvalues --- 0.05948 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07163 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10698 0.10717 0.10725 Eigenvalues --- 0.10757 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10939 0.10963 Eigenvalues --- 0.11013 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16881 0.16956 0.16991 0.17101 0.17451 Eigenvalues --- 0.17494 0.18009 0.18042 0.18056 0.18092 Eigenvalues --- 0.18245 0.18353 0.18823 0.19975 0.20026 Eigenvalues --- 0.20053 0.20114 0.21553 0.21604 0.23235 Eigenvalues --- 0.26157 0.26292 0.26395 0.26483 0.26991 Eigenvalues --- 0.34121 0.34352 0.35784 0.37321 0.37536 Eigenvalues --- 0.38103 0.38806 0.38937 0.39005 0.39187 Eigenvalues --- 0.39247 0.39295 0.40043 0.40164 0.40254 Eigenvalues --- 0.40285 0.46147 0.48032 0.48056 0.48378 Eigenvalues --- 0.48537 0.52493 0.62729 0.62873 0.62908 Eigenvalues --- 0.62994 0.63443 0.63505 0.65903 0.66125 Eigenvalues --- 0.66687 0.66945 0.67069 0.67101 0.69678 Eigenvalues --- 0.69681 0.69837 0.69857 0.70352 0.70443 Eigenvalues --- 0.77137 0.77216 0.77483 0.79863 0.80104 Eigenvalues --- 0.80374 0.80542 0.80734 0.80802 0.80914 Eigenvalues --- 0.81117 0.81262 0.81573 0.81802 0.81893 Eigenvalues --- 0.81933 0.82115 0.82139 0.82252 0.82378 Eigenvalues --- 0.82553 0.82616 0.82835 0.83281 0.85519 Eigenvalues --- 0.85729 0.85853 0.86066 0.86225 0.86458 Eigenvalues --- 0.86930 0.87092 0.87343 0.87430 0.87714 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-3.32995475D-04 EMin=-3.25488270D-04 I= 1 Eig= -3.25D-04 Dot1= 2.62D-05 I= 1 Stepn= 5.30D-01 RXN= 5.30D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.62D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.30D-01 in eigenvector direction(s). Step.Grad= 6.27D-05. Quartic linear search produced a step of -0.49771. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.400 B after Tr= 0.000139 0.000571 -0.003639 Rot= 1.000000 0.000387 0.000031 0.000021 Ang= 0.04 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00054 0.00002 0.00002 -0.00022 0.00001 0.00055 Y1 1.79858 0.00002 -0.00187 0.00317 0.00189 1.80047 Z1 0.02936 0.00000 0.00608 -0.00931 -0.00826 0.02110 X2 0.25258 -0.00001 -0.00032 0.00794 0.00817 0.26076 Y2 4.05682 0.00002 0.00382 -0.00724 -0.00600 4.05082 Z2 -4.04357 0.00002 0.00884 -0.01433 -0.01224 -4.05581 X3 -2.12360 0.00002 -0.00084 0.00549 0.00517 -2.11843 Y3 6.27350 -0.00000 0.00249 -0.00001 0.00159 6.27510 Z3 -1.98157 -0.00005 0.00937 -0.02537 -0.02462 -2.00619 X4 0.08844 -0.00002 -0.00204 0.00262 0.00107 0.08952 Y4 8.69202 0.00001 -0.00107 0.00386 0.00345 8.69547 Z4 0.13727 0.00001 0.01503 -0.02646 -0.02179 0.11549 X5 2.17867 0.00002 -0.00205 -0.00136 -0.00316 2.17551 Y5 6.11451 -0.00000 -0.00389 0.00839 0.00669 6.12120 Z5 2.20883 0.00000 0.01167 -0.01686 -0.01343 2.19540 X6 -0.31574 0.00000 -0.00180 -0.00450 -0.00626 -0.32199 Y6 3.93382 -0.00001 -0.00726 0.01353 0.01007 3.94389 Z6 4.16078 0.00001 0.00859 -0.01514 -0.01325 4.14754 X7 5.44366 -0.00000 0.00134 -0.00230 -0.00089 5.44277 Y7 -1.57524 -0.00000 0.00056 -0.00096 -0.00009 -1.57534 Z7 -0.03761 -0.00000 -0.00011 0.00222 0.00003 -0.03758 X8 -5.42686 0.00002 0.00013 0.00008 0.00028 -5.42658 Y8 -1.60559 -0.00001 -0.00184 0.00240 0.00139 -1.60419 Z8 0.04184 -0.00002 0.00126 -0.00001 -0.00148 0.04035 X9 2.86257 0.00003 0.00147 -0.00228 -0.00068 2.86189 Y9 -0.08458 0.00001 0.00045 -0.00011 0.00088 -0.08370 Z9 0.11550 -0.00001 0.00293 -0.00399 -0.00445 0.11105 X10 -2.83441 -0.00006 0.00186 -0.00292 -0.00092 -2.83533 Y10 -0.13222 -0.00004 -0.00465 0.00700 0.00295 -0.12926 Z10 -0.10664 -0.00000 0.00382 -0.00633 -0.00623 -0.11287 X11 6.59156 0.00000 0.00515 -0.01223 -0.00724 6.58432 Y11 -2.07828 0.00002 -0.00025 -0.00183 0.00078 -2.07750 Z11 3.31509 0.00000 -0.00144 0.00559 0.00252 3.31762 X12 7.56508 -0.00001 0.00489 -0.01386 -0.00908 7.55600 Y12 0.47639 -0.00001 -0.00006 -0.00244 0.00113 0.47752 Z12 4.35819 -0.00003 -0.00175 0.00879 0.00349 4.36169 X13 7.93722 0.00000 0.00805 -0.02012 -0.01232 7.92490 Y13 0.21369 -0.00000 -0.00041 -0.00289 0.00189 0.21558 Z13 6.39418 0.00001 -0.00237 0.00989 0.00421 6.39840 X14 6.11790 0.00002 0.00358 -0.01255 -0.00900 6.10890 Y14 1.96621 -0.00003 -0.00106 -0.00169 0.00078 1.96699 Z14 4.15546 -0.00000 0.00078 0.00471 0.00071 4.15617 X15 9.33451 -0.00004 0.00315 -0.01098 -0.00786 9.32664 Y15 1.10681 -0.00002 0.00140 -0.00308 0.00120 1.10801 Z15 3.47659 0.00002 -0.00412 0.01418 0.00614 3.48273 X16 8.68860 -0.00000 0.00671 -0.01486 -0.00840 8.68020 Y16 -4.07538 -0.00002 0.00094 -0.00354 0.00043 -4.07496 Z16 3.63857 -0.00001 -0.00470 0.01216 0.00751 3.64608 X17 9.33999 -0.00000 0.00896 -0.02096 -0.01239 9.32761 Y17 -3.99502 -0.00001 0.00045 -0.00399 0.00099 -3.99403 Z17 5.62099 -0.00000 -0.00535 0.01419 0.00887 5.62986 X18 10.33742 -0.00004 0.00508 -0.01079 -0.00588 10.33155 Y18 -3.73077 -0.00001 0.00251 -0.00519 -0.00066 -3.73143 Z18 2.42076 0.00002 -0.00646 0.01726 0.01068 2.43144 X19 8.00589 0.00001 0.00752 -0.01554 -0.00834 7.99756 Y19 -6.00724 0.00004 0.00073 -0.00297 0.00055 -6.00668 Z19 3.29203 0.00001 -0.00488 0.01021 0.00683 3.29886 X20 4.33798 -0.00004 0.00753 -0.01796 -0.01072 4.32725 Y20 -2.75658 -0.00001 -0.00229 -0.00016 0.00185 -2.75473 Z20 5.06206 0.00001 0.00087 -0.00129 -0.00166 5.06040 X21 5.08831 -0.00002 0.00880 -0.02327 -0.01489 5.07342 Y21 -2.82239 -0.00001 0.00090 -0.00377 0.00290 -2.81949 Z21 7.00940 -0.00003 0.00039 0.00063 -0.00012 7.00928 X22 3.46751 0.00003 0.01084 -0.02024 -0.00975 3.45776 Y22 -4.59425 0.00008 -0.00413 0.00190 0.00181 -4.59244 Z22 4.66783 0.00002 0.00335 -0.00595 -0.00247 4.66536 X23 2.86795 0.00006 0.00488 -0.01513 -0.01047 2.85748 Y23 -1.28480 -0.00005 -0.00523 0.00251 0.00158 -1.28322 Z23 4.97784 -0.00000 0.00055 -0.00358 -0.00550 4.97235 X24 4.89100 -0.00000 -0.00008 0.00176 0.00173 4.89273 Y24 -4.71583 -0.00002 0.00078 -0.00020 -0.00036 -4.71619 Z24 -1.67976 0.00000 0.00006 -0.00075 -0.00038 -1.68014 X25 3.36767 -0.00001 0.00254 -0.00407 -0.00167 3.36600 Y25 -6.39985 0.00000 0.00009 -0.00061 0.00003 -6.39981 Z25 0.15917 -0.00001 0.00169 -0.00621 -0.00300 0.15617 X26 2.68088 0.00000 0.00071 -0.00044 0.00013 2.68101 Y26 -8.05941 0.00002 0.00066 -0.00057 -0.00016 -8.05958 Z26 -0.90367 0.00001 0.00185 -0.00869 -0.00407 -0.90775 X27 1.71624 0.00002 0.00362 -0.00636 -0.00288 1.71336 Y27 -5.37882 -0.00001 -0.00016 -0.00057 0.00047 -5.37835 Z27 0.90997 -0.00001 0.00490 -0.01205 -0.00652 0.90345 X28 4.51458 0.00000 0.00503 -0.00949 -0.00473 4.50986 Y28 -7.10056 -0.00000 -0.00080 -0.00068 0.00025 -7.10031 Z28 1.74092 0.00001 -0.00044 -0.00226 -0.00057 1.74035 X29 3.15709 -0.00002 -0.00334 0.00909 0.00596 3.16304 Y29 -4.31215 -0.00003 0.00066 0.00098 -0.00102 -4.31318 Z29 -4.01245 -0.00001 0.00248 -0.00623 -0.00385 -4.01630 X30 2.29972 0.00003 -0.00088 0.00857 0.00786 2.30758 Y30 -6.15535 0.00005 -0.00016 0.00172 -0.00145 -6.15680 Z30 -4.49061 0.00001 0.00145 -0.00806 -0.00534 -4.49595 X31 4.18464 -0.00000 -0.00662 0.01517 0.00889 4.19354 Y31 -3.65795 0.00001 0.00430 -0.00106 -0.00076 -3.65871 Z31 -5.68744 -0.00001 0.00184 -0.00330 -0.00201 -5.68945 X32 1.61646 -0.00000 -0.00498 0.00900 0.00425 1.62071 Y32 -2.97286 -0.00001 -0.00239 0.00299 -0.00168 -2.97454 Z32 -3.59798 -0.00001 0.00623 -0.01215 -0.00716 -3.60514 X33 7.26538 -0.00002 -0.00058 0.00397 0.00342 7.26880 Y33 -6.18468 -0.00001 0.00177 -0.00083 -0.00073 -6.18540 Z33 -2.51047 -0.00001 -0.00340 0.00642 0.00462 -2.50585 X34 6.63603 0.00001 -0.00082 0.00544 0.00462 6.64065 Y34 -8.03883 0.00003 0.00163 -0.00007 -0.00065 -8.03948 Z34 -3.23901 0.00001 -0.00288 0.00322 0.00332 -3.23569 X35 8.58707 -0.00000 0.00184 -0.00186 -0.00010 8.58697 Y35 -6.54180 -0.00001 0.00211 -0.00259 -0.00099 -6.54279 Z35 -0.94574 0.00000 -0.00526 0.01100 0.00769 -0.93805 X36 8.29687 -0.00002 -0.00307 0.01012 0.00722 8.30409 Y36 -5.23814 -0.00001 0.00245 -0.00070 -0.00115 -5.23929 Z36 -4.04511 0.00001 -0.00475 0.01070 0.00688 -4.03823 X37 7.81330 0.00000 -0.00158 0.00459 0.00328 7.81658 Y37 0.33565 -0.00000 0.00202 -0.00244 -0.00165 0.33400 Z37 -1.90860 0.00000 -0.00233 0.00951 0.00377 -1.90483 X38 10.59015 0.00001 -0.00079 0.00309 0.00252 10.59267 Y38 -0.49173 -0.00001 0.00324 -0.00379 -0.00164 -0.49338 Z38 -1.58885 -0.00000 -0.00598 0.01937 0.01079 -1.57806 X39 11.73140 -0.00001 -0.00294 0.00848 0.00588 11.73729 Y39 0.56851 -0.00001 0.00435 -0.00464 -0.00250 0.56601 Z39 -2.97974 0.00001 -0.00691 0.02318 0.01293 -2.96681 X40 10.87961 0.00000 -0.00034 0.00331 0.00312 10.88273 Y40 -2.51829 0.00002 0.00353 -0.00398 -0.00183 -2.52012 Z40 -1.95253 0.00001 -0.00724 0.02070 0.01244 -1.94009 X41 11.34318 0.00000 0.00129 -0.00316 -0.00175 11.34142 Y41 -0.04865 -0.00001 0.00281 -0.00398 -0.00083 -0.04949 Z41 0.29614 0.00000 -0.00665 0.02187 0.01232 0.30846 X42 7.55337 0.00000 -0.00235 0.00346 0.00145 7.55483 Y42 3.17934 -0.00000 0.00172 -0.00224 -0.00124 3.17810 Z42 -1.26470 0.00000 -0.00106 0.00796 0.00126 -1.26344 X43 9.00771 -0.00001 -0.00397 0.00922 0.00571 9.01342 Y43 4.18353 -0.00001 0.00277 -0.00317 -0.00203 4.18150 Z43 -2.37712 0.00001 -0.00231 0.01472 0.00609 -2.37103 X44 7.83828 -0.00000 -0.00058 -0.00592 -0.00626 7.83202 Y44 3.65264 -0.00001 0.00126 -0.00220 -0.00013 3.65250 Z44 0.73005 -0.00002 -0.00112 0.00924 0.00214 0.73219 X45 5.68448 0.00001 -0.00338 0.00656 0.00360 5.68807 Y45 3.88360 -0.00000 0.00095 -0.00149 -0.00164 3.88196 Z45 -1.84461 -0.00001 0.00102 -0.00116 -0.00643 -1.85104 X46 7.12667 0.00001 -0.00490 0.01459 0.01013 7.13680 Y46 0.17854 -0.00000 0.00261 -0.00237 -0.00316 0.17538 Z46 -4.74654 -0.00001 -0.00162 0.00712 0.00217 -4.74437 X47 8.23557 -0.00001 -0.00641 0.01887 0.01303 8.24860 Y47 1.64503 -0.00001 0.00316 -0.00297 -0.00402 1.64101 Z47 -5.73356 0.00001 -0.00247 0.01104 0.00417 -5.72939 X48 5.10440 -0.00000 -0.00538 0.01595 0.01104 5.11544 Y48 0.58292 0.00000 0.00222 -0.00126 -0.00260 0.58032 Z48 -5.06252 -0.00000 0.00087 -0.00012 -0.00302 -5.06554 X49 7.61147 0.00000 -0.00550 0.01663 0.01154 7.62301 Y49 -1.64900 0.00001 0.00298 -0.00260 -0.00369 -1.65269 Z49 -5.60180 0.00001 -0.00280 0.00884 0.00415 -5.59765 X50 -5.56804 0.00001 -0.00618 0.01268 0.00631 -5.56174 Y50 -3.40123 0.00001 0.00001 -0.00491 -0.00167 -3.40290 Z50 3.13340 0.00000 0.00212 -0.00298 -0.00221 3.13120 X51 -2.95465 -0.00008 -0.00780 0.01626 0.00818 -2.94647 Y51 -4.56629 0.00006 -0.00093 -0.00431 -0.00166 -4.56795 Z51 3.74348 -0.00002 0.00732 -0.01759 -0.01056 3.73291 X52 -3.05478 -0.00002 -0.01375 0.02882 0.01463 -3.04015 Y52 -5.31517 -0.00002 -0.00484 -0.00165 -0.00141 -5.31657 Z52 5.68897 0.00008 0.00560 -0.01589 -0.01000 5.67897 X53 -1.45576 0.00004 -0.00786 0.01574 0.00767 -1.44809 Y53 -3.11751 0.00005 -0.00014 -0.00444 -0.00111 -3.11862 Z53 3.67640 -0.00001 0.01513 -0.02958 -0.01577 3.66063 X54 -2.42861 0.00002 -0.00324 0.00762 0.00411 -2.42450 Y54 -6.13789 -0.00006 0.00192 -0.00639 -0.00187 -6.13977 Z54 2.50147 -0.00007 0.00537 -0.01868 -0.01235 2.48913 X55 -7.60788 -0.00001 -0.00821 0.01590 0.00740 -7.60049 Y55 -5.47772 0.00001 0.00183 -0.00781 -0.00256 -5.48029 Z55 3.27527 -0.00002 -0.00087 0.00074 -0.00000 3.27526 X56 -7.65342 -0.00000 -0.01353 0.02715 0.01317 -7.64026 Y56 -6.19104 0.00000 0.00396 -0.01398 -0.00508 -6.19612 Z56 5.23771 0.00001 -0.00010 -0.00124 -0.00066 5.23705 X57 -7.19341 0.00000 -0.00705 0.01239 0.00506 -7.18835 Y57 -7.09394 0.00004 0.00021 -0.00341 -0.00075 -7.09469 Z57 2.03773 0.00003 0.00150 -0.00622 -0.00332 2.03441 X58 -9.50965 0.00004 -0.00656 0.01247 0.00568 -9.50396 Y58 -4.77181 -0.00002 0.00343 -0.00953 -0.00295 -4.77476 Z58 2.81936 0.00001 -0.00599 0.01262 0.00609 2.82545 X59 -6.06290 0.00001 -0.00899 0.02165 0.01241 -6.05049 Y59 -1.48213 0.00006 0.00006 -0.01158 -0.00661 -1.48874 Z59 5.28246 0.00003 0.00153 0.00494 0.00360 5.28607 X60 -5.70846 -0.00002 -0.01370 0.02537 0.01126 -5.69720 Y60 -2.45829 0.00005 -0.00054 -0.01842 -0.01267 -2.47096 Z60 7.09133 -0.00005 0.00188 0.00041 0.00021 7.09154 X61 -8.02658 0.00008 -0.00830 0.02325 0.01472 -8.01186 Y61 -0.81240 -0.00002 0.00195 -0.00754 -0.00057 -0.81297 Z61 5.31450 0.00001 -0.00239 0.01363 0.00774 5.32224 X62 -4.77375 -0.00008 -0.00704 0.02501 0.01780 -4.75595 Y62 0.15546 -0.00014 -0.00168 -0.01424 -0.01115 0.14431 Z62 5.16366 0.00000 0.00489 0.00671 0.00755 5.17121 X63 -5.57151 0.00001 0.00113 -0.00557 -0.00430 -5.57581 Y63 -3.85581 -0.00002 -0.00388 0.00750 0.00230 -3.85352 Z63 -2.73999 -0.00000 0.00247 -0.00340 -0.00193 -2.74192 X64 -8.20435 0.00003 0.00051 -0.00646 -0.00581 -8.21017 Y64 -4.93302 0.00001 -0.00059 0.00551 0.00323 -4.92979 Z64 -3.36663 -0.00002 -0.00061 0.00370 0.00275 -3.36388 X65 -7.95601 -0.00000 0.00071 -0.01008 -0.00919 -7.96521 Y65 -6.39758 0.00002 -0.00279 0.00947 0.00386 -6.39372 Z65 -4.83469 0.00002 0.00153 -0.00085 0.00149 -4.83320 X66 -9.49100 0.00001 0.00438 -0.01190 -0.00727 -9.49827 Y66 -3.49604 -0.00001 0.00073 0.00534 0.00384 -3.49220 Z66 -4.13911 -0.00000 -0.00484 0.01257 0.00620 -4.13291 X67 -9.12125 -0.00000 -0.00394 0.00148 -0.00245 -9.12371 Y67 -5.83169 -0.00000 0.00298 0.00007 0.00267 -5.82902 Z67 -1.73032 0.00001 -0.00110 0.00520 0.00440 -1.72592 X68 -4.46384 0.00001 0.00535 -0.01404 -0.00834 -4.47218 Y68 -2.56070 0.00001 -0.00706 0.01431 0.00405 -2.55665 Z68 -5.12401 -0.00001 0.00276 -0.00363 -0.00282 -5.12683 X69 -4.37718 0.00000 0.00877 -0.02875 -0.01960 -4.39678 Y69 -4.01549 0.00002 -0.00933 0.02113 0.00744 -4.00805 Z69 -6.61896 0.00000 0.00490 -0.01098 -0.00690 -6.62586 X70 -2.53373 -0.00003 0.00448 -0.00891 -0.00408 -2.53781 Y70 -1.87110 -0.00001 -0.00565 0.00369 -0.00498 -1.87608 Z70 -4.76762 -0.00001 0.00532 -0.01062 -0.00765 -4.77527 X71 -5.59822 0.00001 0.00558 -0.01031 -0.00427 -5.60250 Y71 -0.98764 -0.00002 -0.00872 0.02329 0.01086 -0.97677 Z71 -5.84776 0.00001 -0.00166 0.01035 0.00546 -5.84230 X72 -3.76280 0.00001 -0.00252 -0.00118 -0.00368 -3.76648 Y72 -6.09212 0.00004 -0.00603 0.00824 0.00122 -6.09090 Z72 -2.21007 -0.00000 0.00618 -0.01538 -0.00836 -2.21844 X73 -3.55658 -0.00001 -0.00370 -0.00397 -0.00758 -3.56417 Y73 -7.16819 0.00002 -0.00875 0.01490 0.00378 -7.16441 Z73 -3.98686 0.00002 0.00766 -0.01974 -0.01041 -3.99726 X74 -4.48070 0.00000 -0.00488 0.00396 -0.00104 -4.48174 Y74 -7.40056 0.00000 -0.00306 0.00205 -0.00086 -7.40142 Z74 -0.76784 0.00000 0.00763 -0.01838 -0.00895 -0.77679 X75 -1.87616 -0.00007 -0.00162 -0.00066 -0.00226 -1.87843 Y75 -5.41255 -0.00001 -0.00842 0.00883 -0.00022 -5.41277 Z75 -1.65330 -0.00002 0.00595 -0.01767 -0.01129 -1.66459 X76 -8.13225 -0.00003 0.00317 -0.00428 -0.00094 -8.13318 Y76 0.74711 -0.00009 0.00090 -0.00215 -0.00041 0.74669 Z76 -0.11411 -0.00003 -0.00424 0.01312 0.00416 -0.10995 X77 -7.60116 0.00022 0.00192 0.00189 0.00398 -7.59718 Y77 3.04175 0.00110 0.00059 -0.00048 0.00227 3.04402 Z77 1.63469 0.00096 -0.00330 0.00837 -0.00139 1.63330 X78 -8.79403 0.00103 -0.00673 -0.03439 -0.04085 -8.83488 Y78 4.62101 -0.00105 -0.00543 -0.01884 -0.02255 4.59846 Z78 0.95867 0.00065 0.00668 0.04203 0.04097 0.99965 X79 -5.61031 -0.00168 -0.00434 -0.01335 -0.01749 -5.62780 Y79 3.64672 -0.00035 0.00918 0.02783 0.03897 3.68570 Z79 1.55219 0.00024 -0.01278 -0.03768 -0.05730 1.49489 X80 -8.11914 0.00050 0.01623 0.05669 0.07295 -8.04619 Y80 2.69054 0.00048 -0.00177 -0.00864 -0.00670 2.68385 Z80 3.61505 -0.00178 -0.00349 0.01598 0.00627 3.62133 X81 -10.77987 -0.00003 0.00040 0.00179 0.00227 -10.77760 Y81 -0.29201 -0.00005 0.00451 -0.00844 -0.00250 -0.29450 Z81 0.52148 -0.00005 -0.01014 0.02830 0.01408 0.53556 X82 -12.16011 0.00004 0.00369 -0.00456 -0.00069 -12.16080 Y82 1.22678 -0.00003 0.00682 -0.01286 -0.00484 1.22194 Z82 0.13033 0.00002 -0.01254 0.03384 0.01597 0.14629 X83 -10.96948 -0.00001 -0.00482 0.01357 0.00870 -10.96078 Y83 -0.78913 -0.00001 0.00420 -0.00706 0.00015 -0.78899 Z83 2.53058 -0.00000 -0.01070 0.02972 0.01531 2.54589 X84 -11.31845 0.00001 0.00022 0.00053 0.00084 -11.31761 Y84 -1.94031 0.00004 0.00597 -0.01126 -0.00471 -1.94503 Z84 -0.62309 0.00001 -0.01204 0.03291 0.01804 -0.60505 X85 -8.18684 -0.00007 0.01066 -0.02239 -0.01135 -8.19819 Y85 1.82346 -0.00002 0.00128 0.00164 0.00165 1.82512 Z85 -2.83378 -0.00006 -0.00426 0.01515 0.00533 -2.82845 X86 -9.50598 0.00006 0.01640 -0.02767 -0.01082 -9.51679 Y86 3.43853 -0.00008 0.00577 -0.00251 0.00203 3.44057 Z86 -2.85214 0.00002 -0.00589 0.02554 0.01276 -2.83938 X87 -8.87465 0.00003 0.00809 -0.02456 -0.01605 -8.89070 Y87 0.44656 0.00007 0.00371 0.00262 0.00401 0.45057 Z87 -4.22634 0.00006 -0.00527 0.01539 0.00558 -4.22076 X88 -6.30597 -0.00004 0.01363 -0.02761 -0.01352 -6.31949 Y88 2.51325 -0.00002 -0.00520 0.00963 0.00262 2.51587 Z88 -3.41913 0.00000 -0.00176 0.00772 -0.00002 -3.41915 Item Value Threshold Converged? Maximum Force 0.001782 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.072947 0.001800 NO RMS Displacement 0.010065 0.001200 NO Predicted change in Energy=-3.302448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000003 0.940481 -0.012558 2 16 0 0.136802 2.102167 -2.185856 3 16 0 -1.116155 3.297473 -1.114295 4 16 0 0.058684 4.589332 -0.011111 5 16 0 1.160615 3.238297 1.105171 6 16 0 -0.162404 2.104113 2.156177 7 15 0 2.874186 -0.855319 -0.025995 8 15 0 -2.877545 -0.851759 0.027591 9 7 0 1.511106 -0.060669 0.045066 10 7 0 -1.504040 -0.076765 -0.066734 11 6 0 3.481248 -1.099411 1.751589 12 6 0 4.000887 0.258214 2.285018 13 1 0 4.197984 0.133280 3.364128 14 1 0 3.237368 1.047328 2.167438 15 1 0 4.937912 0.582679 1.813531 16 6 0 4.587375 -2.157541 1.937069 17 1 0 4.932363 -2.101893 2.985452 18 1 0 5.460416 -1.987069 1.290109 19 1 0 4.222524 -3.180959 1.767667 20 6 0 2.287726 -1.441727 2.681021 21 1 0 2.684693 -1.463577 3.711854 22 1 0 1.824101 -2.415422 2.485864 23 1 0 1.512317 -0.661255 2.625746 24 6 0 2.576011 -2.527830 -0.872458 25 6 0 1.767393 -3.403232 0.112708 26 1 0 1.400931 -4.287771 -0.437827 27 1 0 0.895413 -2.854726 0.502794 28 1 0 2.373328 -3.764697 0.954584 29 6 0 1.658716 -2.328064 -2.109485 30 1 0 1.202407 -3.305502 -2.349387 31 1 0 2.203210 -1.995237 -3.000545 32 1 0 0.845255 -1.614276 -1.899605 33 6 0 3.829976 -3.315022 -1.301710 34 1 0 3.493650 -4.300129 -1.674172 35 1 0 4.528705 -3.495342 -0.471103 36 1 0 4.377654 -2.826900 -2.120334 37 6 0 4.131397 0.137874 -1.030063 38 6 0 5.599423 -0.302293 -0.854457 39 1 0 6.205308 0.246592 -1.597999 40 1 0 5.749125 -1.377726 -1.032117 41 1 0 5.998534 -0.055443 0.139808 42 6 0 3.998357 1.647702 -0.710356 43 1 0 4.770617 2.168409 -1.305087 44 1 0 4.148108 1.912259 0.341953 45 1 0 3.011024 2.019156 -1.024127 46 6 0 3.768175 0.035166 -2.530675 47 1 0 4.357830 0.801892 -3.063406 48 1 0 2.698836 0.250575 -2.701201 49 1 0 4.021447 -0.938922 -2.969883 50 6 0 -2.948544 -1.781593 1.675823 51 6 0 -1.565870 -2.398230 1.999465 52 1 0 -1.614475 -2.780539 3.034539 53 1 0 -0.770635 -1.634377 1.949373 54 1 0 -1.293695 -3.239529 1.351789 55 6 0 -4.030695 -2.876357 1.768913 56 1 0 -4.050697 -3.241294 2.812022 57 1 0 -3.816706 -3.739981 1.123210 58 1 0 -5.037299 -2.502998 1.528076 59 6 0 -3.201531 -0.752817 2.803140 60 1 0 -3.014158 -1.260467 3.764968 61 1 0 -4.238268 -0.391696 2.819725 62 1 0 -2.513905 0.108289 2.729457 63 6 0 -2.963432 -2.061207 -1.428636 64 6 0 -4.359967 -2.630623 -1.747234 65 1 0 -4.234455 -3.415952 -2.514693 66 1 0 -5.040076 -1.873183 -2.162805 67 1 0 -4.843021 -3.093403 -0.873211 68 6 0 -2.379977 -1.393587 -2.700898 69 1 0 -2.344205 -2.172207 -3.483976 70 1 0 -1.354826 -1.034264 -2.521818 71 1 0 -2.976293 -0.560747 -3.089304 72 6 0 -2.009115 -3.244437 -1.137964 73 1 0 -1.905875 -3.825282 -2.071884 74 1 0 -2.388156 -3.926555 -0.365149 75 1 0 -1.008248 -2.884912 -0.851775 76 6 0 -4.306058 0.395660 -0.065417 77 6 0 -4.016602 1.622570 0.840264 78 1 0 -4.669695 2.442701 0.495453 79 1 0 -2.973546 1.957813 0.760323 80 1 0 -4.252543 1.446692 1.895220 81 6 0 -5.706414 -0.146290 0.286407 82 1 0 -6.436284 0.655697 0.071334 83 1 0 -5.801879 -0.393523 1.353805 84 1 0 -5.996224 -1.026721 -0.304936 85 6 0 -4.341757 0.947321 -1.511353 86 1 0 -5.036849 1.804243 -1.527003 87 1 0 -4.712096 0.211408 -2.237643 88 1 0 -3.347120 1.305515 -1.830855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113174 0.0744785 0.0600063 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6855.6908255413 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204660 LenP2D= 378956. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001437 -0.000056 -0.000075 Ang= -0.17 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000717 0.000050 0.000030 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 63756300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1772 768. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1980 1670. Error on total polarization charges = 0.02633 SCF Done: E(RMN15L) = -4579.02303596 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204660 LenP2D= 378956. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 -0.000009582 0.000004536 -0.000021698 2 16 0.000011321 0.000000590 -0.000005699 3 16 0.000042066 0.000006969 0.000021417 4 16 0.000025393 -0.000021530 -0.000009051 5 16 -0.000020078 0.000006250 -0.000018556 6 16 0.000006087 -0.000005143 -0.000018766 7 15 -0.000014204 0.000001129 0.000004785 8 15 0.000004691 0.000028237 0.000000313 9 7 0.000021029 0.000001121 -0.000000333 10 7 -0.000028912 0.000002371 0.000001547 11 6 0.000008131 0.000031254 0.000007636 12 6 -0.000005138 -0.000015821 -0.000024762 13 1 -0.000001734 -0.000013011 -0.000002975 14 1 0.000010451 -0.000009300 0.000000374 15 1 -0.000022000 -0.000007874 0.000011133 16 6 0.000003637 -0.000014484 0.000006981 17 1 -0.000008370 -0.000012417 -0.000026372 18 1 -0.000030423 -0.000002620 0.000020638 19 1 0.000008633 0.000026709 0.000013431 20 6 0.000018290 -0.000002850 -0.000001876 21 1 -0.000002308 -0.000007843 -0.000007258 22 1 -0.000005168 -0.000002118 0.000004220 23 1 0.000013079 0.000001977 -0.000002988 24 6 0.000007657 -0.000019954 -0.000018550 25 6 -0.000016596 -0.000020738 -0.000005647 26 1 0.000017599 0.000044057 0.000033842 27 1 0.000035263 -0.000017852 -0.000014433 28 1 -0.000014616 0.000004289 -0.000012630 29 6 -0.000003232 0.000004313 0.000001447 30 1 0.000023544 0.000031252 0.000011088 31 1 -0.000011586 0.000005990 0.000007889 32 1 0.000034686 -0.000022817 -0.000004516 33 6 -0.000018565 -0.000009977 0.000003583 34 1 0.000008599 0.000035063 0.000019170 35 1 -0.000028060 0.000001881 -0.000022613 36 1 -0.000028306 -0.000009788 0.000021416 37 6 0.000001756 0.000000043 0.000000505 38 6 0.000002872 -0.000002142 0.000006768 39 1 -0.000013964 -0.000008459 0.000009752 40 1 0.000004048 0.000007469 0.000006919 41 1 -0.000005500 -0.000008469 -0.000011739 42 6 -0.000008109 0.000006996 0.000004165 43 1 -0.000016120 -0.000009565 0.000014563 44 1 -0.000005683 -0.000012847 -0.000039489 45 1 0.000038320 0.000000082 0.000024308 46 6 0.000006078 -0.000004380 -0.000000766 47 1 -0.000008192 -0.000005859 0.000002542 48 1 0.000004990 0.000002249 0.000002192 49 1 0.000000966 0.000015490 0.000014976 50 6 0.000012400 0.000023862 0.000018761 51 6 -0.000007510 0.000025436 -0.000035890 52 1 -0.000005630 -0.000021828 0.000028713 53 1 -0.000026994 -0.000028855 -0.000006213 54 1 0.000001774 0.000000631 0.000000364 55 6 -0.000034044 -0.000023323 -0.000025640 56 1 -0.000009242 -0.000003721 -0.000044982 57 1 -0.000019603 0.000074035 0.000056638 58 1 0.000091319 -0.000035247 0.000022901 59 6 -0.000009370 -0.000017483 -0.000042500 60 1 -0.000008322 -0.000031178 0.000024965 61 1 0.000017686 -0.000012916 0.000002615 62 1 -0.000006555 -0.000003573 -0.000019893 63 6 0.000010578 -0.000034069 0.000004909 64 6 0.000005780 0.000003382 -0.000019683 65 1 -0.000004169 0.000034764 0.000030951 66 1 0.000025331 -0.000017814 0.000014617 67 1 0.000003931 0.000000849 -0.000018727 68 6 0.000018788 0.000022967 -0.000028503 69 1 -0.000000197 0.000045970 0.000036387 70 1 -0.000062665 -0.000010331 -0.000018879 71 1 0.000025974 -0.000032095 0.000019046 72 6 -0.000003904 0.000035144 -0.000011319 73 1 -0.000005075 0.000031630 0.000028239 74 1 0.000000149 0.000003942 0.000002505 75 1 -0.000060913 -0.000001630 -0.000021064 76 6 -0.000010796 0.000013072 0.000030852 77 6 -0.000063234 -0.000316706 -0.000233515 78 1 -0.000209219 0.000280647 -0.000224781 79 1 0.000475136 0.000106576 -0.000007307 80 1 -0.000192140 -0.000118732 0.000356684 81 6 -0.000005397 0.000010260 -0.000001534 82 1 0.000018556 -0.000024631 -0.000002228 83 1 0.000002053 -0.000002493 0.000021503 84 1 0.000011995 0.000014306 0.000028291 85 6 -0.000021404 0.000014817 0.000004138 86 1 0.000019079 -0.000026407 0.000001332 87 1 -0.000006234 0.000021823 0.000033054 88 1 -0.000000653 -0.000003541 -0.000011691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475136 RMS 0.000056748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 3 6 7 5 8 ITU= 0 -1 0 0 -1 1 1 0 Eigenvalues --- 0.00013 0.00015 0.00048 0.00056 0.00058 Eigenvalues --- 0.00073 0.00079 0.00100 0.00125 0.00127 Eigenvalues --- 0.00164 0.00169 0.00182 0.00204 0.00212 Eigenvalues --- 0.00212 0.00228 0.00273 0.00289 0.00297 Eigenvalues --- 0.00315 0.00326 0.00329 0.00347 0.00453 Eigenvalues --- 0.00459 0.00499 0.00553 0.00555 0.00572 Eigenvalues --- 0.00607 0.00620 0.00627 0.00637 0.00648 Eigenvalues --- 0.00659 0.00684 0.00694 0.00699 0.00721 Eigenvalues --- 0.00736 0.00793 0.00804 0.00812 0.00835 Eigenvalues --- 0.00842 0.00873 0.00914 0.00926 0.00934 Eigenvalues --- 0.00959 0.01076 0.01095 0.01115 0.01210 Eigenvalues --- 0.01229 0.01338 0.01342 0.01360 0.01380 Eigenvalues --- 0.01462 0.01488 0.01506 0.01555 0.01678 Eigenvalues --- 0.01702 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05298 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05698 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05890 0.05914 0.05934 Eigenvalues --- 0.05948 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07163 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10725 Eigenvalues --- 0.10757 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10939 0.10963 Eigenvalues --- 0.11013 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11745 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16883 0.16955 0.16995 0.17104 0.17452 Eigenvalues --- 0.17496 0.18009 0.18046 0.18056 0.18092 Eigenvalues --- 0.18246 0.18356 0.18823 0.19976 0.20028 Eigenvalues --- 0.20056 0.20114 0.21553 0.21610 0.23235 Eigenvalues --- 0.26160 0.26297 0.26395 0.26485 0.26991 Eigenvalues --- 0.34121 0.34352 0.35784 0.37321 0.37539 Eigenvalues --- 0.38105 0.38808 0.38938 0.39005 0.39192 Eigenvalues --- 0.39248 0.39299 0.40044 0.40170 0.40255 Eigenvalues --- 0.40290 0.46148 0.48033 0.48056 0.48380 Eigenvalues --- 0.48537 0.52493 0.62729 0.62876 0.62908 Eigenvalues --- 0.63002 0.63443 0.63512 0.65903 0.66130 Eigenvalues --- 0.66687 0.66952 0.67069 0.67106 0.69678 Eigenvalues --- 0.69683 0.69837 0.69857 0.70352 0.70443 Eigenvalues --- 0.77138 0.77216 0.77483 0.79863 0.80104 Eigenvalues --- 0.80374 0.80542 0.80734 0.80802 0.80915 Eigenvalues --- 0.81116 0.81263 0.81573 0.81802 0.81894 Eigenvalues --- 0.81933 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82553 0.82616 0.82835 0.83282 0.85519 Eigenvalues --- 0.85729 0.85853 0.86066 0.86225 0.86457 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-9.77246469D-06 EMin= 1.31120882D-04 Quartic linear search produced a step of -0.12833. B after Tr= -0.000050 -0.000002 0.000769 Rot= 1.000000 -0.000086 -0.000010 -0.000009 Ang= -0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00055 -0.00001 0.00000 0.00002 -0.00006 0.00049 Y1 1.80047 0.00000 -0.00072 0.00045 -0.00028 1.80019 Z1 0.02110 -0.00002 0.00263 0.00129 0.00499 0.02609 X2 0.26076 0.00001 -0.00113 -0.00183 -0.00317 0.25759 Y2 4.05082 0.00000 0.00175 0.00294 0.00540 4.05622 Z2 -4.05581 -0.00001 0.00385 0.00265 0.00796 -4.04785 X3 -2.11843 0.00004 -0.00088 -0.00197 -0.00305 -2.12148 Y3 6.27510 0.00001 0.00044 -0.00115 -0.00042 6.27468 Z3 -2.00619 0.00002 0.00558 0.00704 0.01450 -1.99168 X4 0.08952 0.00003 -0.00066 -0.00157 -0.00244 0.08708 Y4 8.69547 -0.00002 -0.00072 -0.00073 -0.00147 8.69400 Z4 0.11549 -0.00001 0.00667 0.00584 0.01477 0.13026 X5 2.17551 -0.00002 -0.00012 0.00051 0.00027 2.17579 Y5 6.12120 0.00001 -0.00186 -0.00112 -0.00332 6.11788 Z5 2.19540 -0.00002 0.00473 0.00304 0.00954 2.20494 X6 -0.32199 0.00001 0.00034 0.00184 0.00214 -0.31985 Y6 3.94389 -0.00001 -0.00316 -0.00250 -0.00639 3.93750 Z6 4.14754 -0.00002 0.00392 0.00304 0.00841 4.15594 X7 5.44277 -0.00001 0.00046 0.00018 0.00061 5.44338 Y7 -1.57534 0.00000 0.00016 0.00090 0.00116 -1.57418 Z7 -0.03758 0.00000 -0.00003 -0.00028 0.00008 -0.03750 X8 -5.42658 0.00000 -0.00000 0.00051 0.00049 -5.42609 Y8 -1.60419 0.00003 -0.00065 -0.00044 -0.00120 -1.60540 Z8 0.04035 0.00000 0.00052 -0.00042 0.00070 0.04106 X9 2.86189 0.00002 0.00047 0.00108 0.00150 2.86339 Y9 -0.08370 0.00000 0.00000 0.00217 0.00220 -0.08150 Z9 0.11105 -0.00000 0.00133 0.00170 0.00373 0.11478 X10 -2.83533 -0.00003 0.00060 0.00066 0.00121 -2.83412 Y10 -0.12926 0.00000 -0.00158 -0.00066 -0.00227 -0.13153 Z10 -0.11287 0.00000 0.00178 0.00026 0.00285 -0.11002 X11 6.58432 0.00001 0.00226 0.00245 0.00476 6.58908 Y11 -2.07750 0.00003 -0.00016 -0.00139 -0.00200 -2.07951 Z11 3.31762 0.00001 -0.00070 -0.00148 -0.00190 3.31572 X12 7.55600 -0.00001 0.00243 0.00540 0.00786 7.56386 Y12 0.47752 -0.00002 -0.00016 -0.00287 -0.00365 0.47388 Z12 4.36169 -0.00002 -0.00090 -0.00094 -0.00114 4.36055 X13 7.92490 -0.00000 0.00366 0.00653 0.01026 7.93516 Y13 0.21558 -0.00001 -0.00035 -0.00444 -0.00575 0.20983 Z13 6.39840 -0.00000 -0.00115 -0.00135 -0.00186 6.39654 X14 6.10890 0.00001 0.00208 0.00666 0.00874 6.11764 Y14 1.96699 -0.00001 -0.00037 -0.00138 -0.00236 1.96463 Z14 4.15617 0.00000 0.00011 0.00083 0.00192 4.15810 X15 9.32664 -0.00002 0.00182 0.00539 0.00721 9.33385 Y15 1.10801 -0.00001 0.00021 -0.00400 -0.00422 1.10379 Z15 3.48273 0.00001 -0.00185 -0.00167 -0.00275 3.47998 X16 8.68020 0.00000 0.00281 0.00108 0.00399 8.68418 Y16 -4.07496 -0.00001 0.00019 -0.00332 -0.00360 -4.07856 Z16 3.64608 0.00001 -0.00218 -0.00419 -0.00647 3.63961 X17 9.32761 -0.00001 0.00390 0.00295 0.00699 9.33460 Y17 -3.99403 -0.00001 -0.00001 -0.00483 -0.00564 -3.99967 Z17 5.62986 -0.00003 -0.00252 -0.00483 -0.00745 5.62240 X18 10.33155 -0.00003 0.00206 0.00021 0.00234 10.33389 Y18 -3.73143 -0.00000 0.00073 -0.00412 -0.00362 -3.73505 Z18 2.43144 0.00002 -0.00304 -0.00546 -0.00858 2.42286 X19 7.99756 0.00001 0.00301 -0.00077 0.00236 7.99992 Y19 -6.00668 0.00003 0.00012 -0.00257 -0.00288 -6.00956 Z19 3.29886 0.00001 -0.00214 -0.00435 -0.00691 3.29196 X20 4.32725 0.00002 0.00332 0.00342 0.00684 4.33409 Y20 -2.75473 -0.00000 -0.00083 -0.00041 -0.00203 -2.75676 Z20 5.06040 -0.00000 0.00044 0.00009 0.00073 5.06113 X21 5.07342 -0.00000 0.00418 0.00533 0.00965 5.08307 Y21 -2.81949 -0.00001 -0.00014 -0.00285 -0.00410 -2.82359 Z21 7.00928 -0.00001 0.00012 -0.00069 -0.00039 7.00889 X22 3.45776 -0.00001 0.00405 0.00081 0.00499 3.46275 Y22 -4.59244 -0.00000 -0.00130 0.00084 -0.00120 -4.59364 Z22 4.66536 0.00000 0.00118 -0.00045 0.00064 4.66600 X23 2.85748 0.00001 0.00260 0.00505 0.00773 2.86521 Y23 -1.28322 0.00000 -0.00155 0.00150 -0.00086 -1.28408 Z23 4.97235 -0.00000 0.00085 0.00264 0.00397 4.97632 X24 4.89273 0.00001 -0.00024 -0.00307 -0.00331 4.88942 Y24 -4.71619 -0.00002 0.00025 0.00197 0.00259 -4.71360 Z24 -1.68014 -0.00002 0.00006 -0.00098 -0.00106 -1.68120 X25 3.36600 -0.00002 0.00087 -0.00288 -0.00194 3.36406 Y25 -6.39981 -0.00002 0.00002 0.00265 0.00271 -6.39711 Z25 0.15617 -0.00001 0.00082 -0.00025 0.00017 0.15634 X26 2.68101 0.00002 0.00017 -0.00608 -0.00584 2.67517 Y26 -8.05958 0.00004 0.00019 0.00413 0.00452 -8.05506 Z26 -0.90775 0.00003 0.00100 -0.00025 0.00008 -0.90767 X27 1.71336 0.00004 0.00130 -0.00073 0.00063 1.71399 Y27 -5.37835 -0.00002 -0.00010 0.00410 0.00387 -5.37448 Z27 0.90345 -0.00001 0.00210 0.00232 0.00423 0.90768 X28 4.50986 -0.00001 0.00190 -0.00185 0.00017 4.51003 Y28 -7.10031 0.00000 -0.00024 0.00046 0.00000 -7.10031 Z28 1.74035 -0.00001 -0.00004 -0.00203 -0.00261 1.73774 X29 3.16304 -0.00000 -0.00162 -0.00449 -0.00617 3.15688 Y29 -4.31318 0.00000 0.00030 0.00423 0.00527 -4.30790 Z29 -4.01630 0.00000 0.00113 0.00066 0.00176 -4.01454 X30 2.30758 0.00002 -0.00123 -0.00370 -0.00497 2.30261 Y30 -6.15680 0.00003 0.00014 0.00444 0.00539 -6.15140 Z30 -4.49595 0.00001 0.00106 -0.00104 -0.00032 -4.49627 X31 4.19354 -0.00001 -0.00285 -0.00612 -0.00907 4.18447 Y31 -3.65871 0.00001 0.00121 0.00696 0.00922 -3.64949 Z31 -5.68945 0.00001 0.00073 0.00083 0.00162 -5.68783 X32 1.62071 0.00003 -0.00183 -0.00471 -0.00661 1.61410 Y32 -2.97454 -0.00002 -0.00040 0.00284 0.00308 -2.97146 Z32 -3.60514 -0.00000 0.00253 0.00350 0.00625 -3.59889 X33 7.26880 -0.00002 -0.00059 -0.00518 -0.00576 7.26304 Y33 -6.18540 -0.00001 0.00055 0.00043 0.00154 -6.18386 Z33 -2.50585 0.00000 -0.00147 -0.00362 -0.00553 -2.51138 X34 6.64065 0.00001 -0.00080 -0.00731 -0.00809 6.63256 Y34 -8.03948 0.00004 0.00050 0.00104 0.00222 -8.03726 Z34 -3.23569 0.00002 -0.00117 -0.00309 -0.00501 -3.24069 X35 8.58697 -0.00003 0.00049 -0.00369 -0.00316 8.58382 Y35 -6.54279 0.00000 0.00067 -0.00073 0.00025 -6.54253 Z35 -0.93805 -0.00002 -0.00234 -0.00528 -0.00816 -0.94620 X36 8.30409 -0.00003 -0.00172 -0.00653 -0.00828 8.29581 Y36 -5.23929 -0.00001 0.00078 -0.00001 0.00161 -5.23768 Z36 -4.03823 0.00002 -0.00211 -0.00469 -0.00710 -4.04533 X37 7.81658 0.00000 -0.00083 -0.00014 -0.00106 7.81552 Y37 0.33400 0.00000 0.00073 0.00050 0.00169 0.33570 Z37 -1.90483 0.00000 -0.00108 -0.00089 -0.00131 -1.90614 X38 10.59267 0.00000 -0.00053 -0.00050 -0.00111 10.59156 Y38 -0.49338 -0.00000 0.00105 -0.00183 -0.00033 -0.49370 Z38 -1.57806 0.00001 -0.00293 -0.00389 -0.00635 -1.58441 X39 11.73729 -0.00001 -0.00151 -0.00099 -0.00263 11.73466 Y39 0.56601 -0.00001 0.00144 -0.00165 0.00051 0.56653 Z39 -2.96681 0.00001 -0.00344 -0.00407 -0.00688 -2.97370 X40 10.88273 0.00000 -0.00049 -0.00229 -0.00283 10.87990 Y40 -2.52012 0.00001 0.00114 -0.00176 -0.00009 -2.52020 Z40 -1.94009 0.00001 -0.00346 -0.00568 -0.00903 -1.94913 X41 11.34142 -0.00001 0.00056 0.00147 0.00199 11.34341 Y41 -0.04949 -0.00001 0.00083 -0.00392 -0.00294 -0.05242 Z41 0.30846 -0.00001 -0.00330 -0.00426 -0.00703 0.30144 X42 7.55483 -0.00001 -0.00079 0.00250 0.00158 7.55640 Y42 3.17810 0.00001 0.00060 0.00021 0.00116 3.17926 Z42 -1.26344 0.00000 -0.00044 0.00130 0.00202 -1.26142 X43 9.01342 -0.00002 -0.00176 0.00134 -0.00059 9.01283 Y43 4.18150 -0.00001 0.00098 0.00008 0.00162 4.18312 Z43 -2.37103 0.00001 -0.00138 -0.00020 -0.00027 -2.37130 X44 7.83202 -0.00001 0.00065 0.00598 0.00653 7.83856 Y44 3.65250 -0.00001 0.00034 -0.00134 -0.00099 3.65152 Z44 0.73219 -0.00004 -0.00056 0.00105 0.00172 0.73392 X45 5.68807 0.00004 -0.00133 0.00213 0.00064 5.68871 Y45 3.88196 0.00000 0.00045 0.00192 0.00279 3.88475 Z45 -1.85104 0.00002 0.00109 0.00488 0.00729 -1.84375 X46 7.13680 0.00001 -0.00256 -0.00266 -0.00537 7.13143 Y46 0.17538 -0.00000 0.00108 0.00283 0.00485 0.18023 Z46 -4.74437 -0.00000 -0.00070 -0.00035 -0.00039 -4.74476 X47 8.24860 -0.00001 -0.00332 -0.00261 -0.00613 8.24246 Y47 1.64101 -0.00001 0.00133 0.00271 0.00517 1.64618 Z47 -5.72939 0.00000 -0.00117 -0.00044 -0.00072 -5.73011 X48 5.11544 0.00000 -0.00280 -0.00267 -0.00564 5.10980 Y48 0.58032 0.00000 0.00091 0.00432 0.00618 0.58650 Z48 -5.06554 0.00000 0.00061 0.00162 0.00300 -5.06254 X49 7.62301 0.00000 -0.00290 -0.00443 -0.00747 7.61555 Y49 -1.65269 0.00002 0.00124 0.00303 0.00537 -1.64732 Z49 -5.59765 0.00001 -0.00125 -0.00171 -0.00263 -5.60028 X50 -5.56174 0.00001 -0.00240 -0.00108 -0.00341 -5.56515 Y50 -3.40290 0.00002 0.00022 0.00296 0.00254 -3.40036 Z50 3.13120 0.00002 0.00083 0.00111 0.00224 3.13344 X51 -2.94647 -0.00001 -0.00306 -0.00143 -0.00438 -2.95085 Y51 -4.56795 0.00003 -0.00003 0.00482 0.00409 -4.56386 Z51 3.73291 -0.00004 0.00324 0.00580 0.00908 3.74200 X52 -3.04015 -0.00001 -0.00542 -0.00445 -0.00971 -3.04987 Y52 -5.31657 -0.00002 -0.00107 0.00506 0.00296 -5.31361 Z52 5.67897 0.00003 0.00273 0.00584 0.00848 5.68745 X53 -1.44809 -0.00003 -0.00301 -0.00217 -0.00510 -1.45320 Y53 -3.11862 -0.00003 0.00011 0.00558 0.00503 -3.11359 Z53 3.66063 -0.00001 0.00592 0.00810 0.01429 3.67493 X54 -2.42450 0.00000 -0.00136 0.00187 0.00062 -2.42388 Y54 -6.13977 0.00000 0.00074 0.00490 0.00516 -6.13460 Z54 2.48913 0.00000 0.00297 0.00705 0.00979 2.49891 X55 -7.60049 -0.00003 -0.00307 -0.00021 -0.00316 -7.60365 Y55 -5.48029 -0.00002 0.00080 0.00225 0.00235 -5.47794 Z55 3.27526 -0.00003 -0.00022 0.00186 0.00161 3.27688 X56 -7.64026 -0.00001 -0.00518 -0.00243 -0.00745 -7.64770 Y56 -6.19612 -0.00000 0.00167 0.00487 0.00551 -6.19061 Z56 5.23705 -0.00004 0.00006 0.00263 0.00255 5.23961 X57 -7.18835 -0.00002 -0.00247 0.00195 -0.00040 -7.18874 Y57 -7.09469 0.00007 0.00015 0.00081 0.00048 -7.09421 Z57 2.03441 0.00006 0.00081 0.00483 0.00534 2.03975 X58 -9.50396 0.00009 -0.00242 0.00027 -0.00206 -9.50602 Y58 -4.77476 -0.00004 0.00126 0.00065 0.00126 -4.77350 Z58 2.82545 0.00002 -0.00233 -0.00149 -0.00367 2.82177 X59 -6.05049 -0.00001 -0.00391 -0.00482 -0.00864 -6.05914 Y59 -1.48874 -0.00002 0.00086 0.00664 0.00649 -1.48225 Z59 5.28607 -0.00004 -0.00007 -0.00319 -0.00263 5.28344 X60 -5.69720 -0.00001 -0.00498 -0.00391 -0.00875 -5.70594 Y60 -2.47096 -0.00003 0.00149 0.01113 0.01130 -2.45966 Z60 7.09154 0.00002 0.00046 -0.00078 0.00014 7.09168 X61 -8.01186 0.00002 -0.00403 -0.00601 -0.00997 -8.02183 Y61 -0.81297 -0.00001 0.00058 0.00310 0.00262 -0.81035 Z61 5.32224 0.00000 -0.00161 -0.00556 -0.00637 5.31586 X62 -4.75595 -0.00001 -0.00410 -0.00813 -0.01218 -4.76813 Y62 0.14431 -0.00000 0.00100 0.00909 0.00911 0.15342 Z62 5.17121 -0.00002 0.00029 -0.00659 -0.00540 5.16581 X63 -5.57581 0.00001 0.00084 0.00243 0.00324 -5.57257 Y63 -3.85352 -0.00003 -0.00130 -0.00227 -0.00320 -3.85671 Z63 -2.74192 0.00000 0.00089 0.00107 0.00218 -2.73974 X64 -8.21017 0.00001 0.00088 0.00393 0.00477 -8.20539 Y64 -4.92979 0.00000 -0.00057 -0.00522 -0.00536 -4.93515 Z64 -3.36388 -0.00002 -0.00051 0.00044 0.00002 -3.36386 X65 -7.96521 -0.00000 0.00136 0.00632 0.00765 -7.95755 Y65 -6.39372 0.00003 -0.00121 -0.00561 -0.00614 -6.39986 Z65 -4.83320 0.00003 0.00020 0.00139 0.00143 -4.83177 X66 -9.49827 0.00003 0.00206 0.00300 0.00499 -9.49328 Y66 -3.49220 -0.00002 -0.00031 -0.00700 -0.00676 -3.49896 Z66 -4.13291 0.00001 -0.00204 -0.00107 -0.00275 -4.13566 X67 -9.12371 0.00000 -0.00070 0.00389 0.00321 -9.12050 Y67 -5.82902 0.00000 0.00043 -0.00547 -0.00491 -5.83393 Z67 -1.72592 -0.00002 -0.00085 0.00021 -0.00068 -1.72660 X68 -4.47218 0.00002 0.00245 0.00215 0.00449 -4.46769 Y68 -2.55665 0.00002 -0.00234 -0.00366 -0.00520 -2.56186 Z68 -5.12683 -0.00003 0.00107 0.00016 0.00165 -5.12517 X69 -4.39678 -0.00000 0.00478 0.01202 0.01669 -4.38009 Y69 -4.00805 0.00005 -0.00336 -0.00712 -0.00942 -4.01747 Z69 -6.62586 0.00004 0.00215 0.00421 0.00652 -6.61933 X70 -2.53781 -0.00006 0.00168 -0.00193 -0.00037 -2.53818 Y70 -1.87608 -0.00001 -0.00082 0.00647 0.00643 -1.86965 Z70 -4.77527 -0.00002 0.00235 0.00208 0.00494 -4.77034 X71 -5.60250 0.00003 0.00199 -0.00404 -0.00221 -5.60471 Y71 -0.97677 -0.00003 -0.00364 -0.01122 -0.01396 -0.99074 Z71 -5.84230 0.00002 -0.00113 -0.00648 -0.00689 -5.84920 X72 -3.76648 -0.00000 -0.00018 0.00392 0.00376 -3.76272 Y72 -6.09090 0.00004 -0.00171 0.00023 -0.00117 -6.09207 Z72 -2.21844 -0.00001 0.00267 0.00523 0.00769 -2.21074 X73 -3.56417 -0.00001 0.00002 0.00580 0.00582 -3.55835 Y73 -7.16441 0.00003 -0.00274 -0.00248 -0.00460 -7.16901 Z73 -3.99726 0.00003 0.00331 0.00724 0.01016 -3.98710 X74 -4.48174 0.00000 -0.00113 0.00449 0.00343 -4.47831 Y74 -7.40142 0.00000 -0.00068 0.00210 0.00147 -7.39995 Z74 -0.77679 0.00000 0.00312 0.00720 0.00991 -0.76689 X75 -1.87843 -0.00006 -0.00013 0.00271 0.00260 -1.87582 Y75 -5.41277 -0.00000 -0.00214 0.00312 0.00123 -5.41154 Z75 -1.66459 -0.00002 0.00298 0.00498 0.00784 -1.65674 X76 -8.13318 -0.00001 0.00094 0.00025 0.00112 -8.13206 Y76 0.74669 0.00001 0.00029 -0.00100 -0.00085 0.74585 Z76 -0.10995 0.00003 -0.00163 -0.00356 -0.00413 -0.11408 X77 -7.59718 -0.00006 -0.00002 -0.00223 -0.00232 -7.59949 Y77 3.04402 -0.00032 -0.00014 -0.00070 -0.00126 3.04276 Z77 1.63330 -0.00023 -0.00067 -0.00290 -0.00213 1.63117 X78 -8.83488 -0.00021 0.00351 0.02284 0.02623 -8.80866 Y78 4.59846 0.00028 0.00149 0.01163 0.01280 4.61126 Z78 0.99965 -0.00022 -0.00354 -0.02607 -0.02786 0.97178 X79 -5.62780 0.00048 0.00113 0.00797 0.00901 -5.61879 Y79 3.68570 0.00011 -0.00263 -0.02020 -0.02320 3.66250 Z79 1.49489 -0.00001 0.00406 0.02697 0.03254 1.52743 X80 -8.04619 -0.00019 -0.00518 -0.03854 -0.04375 -8.08993 Y80 2.68385 -0.00012 0.00040 0.00612 0.00575 2.68960 Z80 3.62133 0.00036 -0.00171 -0.00802 -0.00833 3.61300 X81 -10.77760 -0.00001 -0.00019 -0.00038 -0.00060 -10.77820 Y81 -0.29450 0.00001 0.00148 -0.00129 -0.00010 -0.29460 Z81 0.53556 -0.00000 -0.00442 -0.00649 -0.00997 0.52559 X82 -12.16080 0.00002 0.00104 -0.00014 0.00083 -12.15998 Y82 1.22194 -0.00002 0.00238 -0.00154 0.00060 1.22254 Z82 0.14629 -0.00000 -0.00528 -0.00816 -0.01221 0.13408 X83 -10.96078 0.00000 -0.00236 -0.00256 -0.00491 -10.96568 Y83 -0.78899 -0.00000 0.00106 -0.00134 -0.00091 -0.78989 Z83 2.54589 0.00002 -0.00472 -0.00668 -0.01055 2.53534 X84 -11.31761 0.00001 -0.00005 0.00120 0.00113 -11.31648 Y84 -1.94503 0.00001 0.00214 -0.00144 0.00061 -1.94442 Z84 -0.60505 0.00003 -0.00542 -0.00697 -0.01173 -0.61678 X85 -8.19819 -0.00002 0.00420 0.00325 0.00732 -8.19087 Y85 1.82512 0.00001 0.00012 -0.00440 -0.00395 1.82117 Z85 -2.82845 0.00000 -0.00178 -0.00502 -0.00556 -2.83401 X86 -9.51679 0.00002 0.00562 0.00285 0.00830 -9.50850 Y86 3.44057 -0.00003 0.00123 -0.00495 -0.00341 3.43716 Z86 -2.83938 0.00000 -0.00316 -0.00910 -0.01071 -2.85009 X87 -8.89070 -0.00001 0.00415 0.00459 0.00859 -8.88211 Y87 0.45057 0.00002 0.00044 -0.00682 -0.00582 0.44475 Z87 -4.22076 0.00003 -0.00207 -0.00318 -0.00423 -4.22499 X88 -6.31949 -0.00000 0.00525 0.00375 0.00883 -6.31065 Y88 2.51587 -0.00000 -0.00168 -0.00514 -0.00634 2.50953 Z88 -3.41915 -0.00001 -0.00045 -0.00458 -0.00370 -3.42285 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.043745 0.001800 NO RMS Displacement 0.006988 0.001200 NO Predicted change in Energy=-5.129464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000171 0.940466 -0.012686 2 16 0 0.135531 2.101915 -2.186187 3 16 0 -1.117236 3.295958 -1.112930 4 16 0 0.058069 4.588756 -0.011505 5 16 0 1.161232 3.238229 1.104062 6 16 0 -0.160972 2.104151 2.156155 7 15 0 2.874480 -0.855000 -0.025991 8 15 0 -2.877320 -0.851868 0.027821 9 7 0 1.511975 -0.059491 0.045776 10 7 0 -1.503334 -0.077741 -0.066490 11 6 0 3.483662 -1.098206 1.750941 12 6 0 4.005100 0.259281 2.282762 13 1 0 4.203427 0.134812 3.361696 14 1 0 3.242156 1.049018 2.165596 15 1 0 4.941832 0.582604 1.809964 16 6 0 4.589233 -2.157077 1.935620 17 1 0 4.935791 -2.100999 2.983418 18 1 0 5.461435 -1.987708 1.287308 19 1 0 4.223397 -3.180321 1.767506 20 6 0 2.291181 -1.438976 2.682251 21 1 0 2.689606 -1.460445 3.712543 22 1 0 1.826457 -2.412461 2.488487 23 1 0 1.516347 -0.657845 2.627498 24 6 0 2.574031 -2.527979 -0.870567 25 6 0 1.766009 -3.401736 0.116537 26 1 0 1.397388 -4.286085 -0.432741 27 1 0 0.895462 -2.851891 0.507923 28 1 0 2.372991 -3.763475 0.957512 29 6 0 1.655286 -2.328499 -2.106437 30 1 0 1.199487 -3.306191 -2.345988 31 1 0 2.198311 -1.994984 -2.998085 32 1 0 0.841680 -1.615420 -1.895246 33 6 0 3.826601 -3.316558 -1.300972 34 1 0 3.488928 -4.301810 -1.671693 35 1 0 4.526666 -3.496432 -0.471464 36 1 0 4.373024 -2.829702 -2.121140 37 6 0 4.130952 0.136808 -1.032254 38 6 0 5.598885 -0.304393 -0.858611 39 1 0 6.204050 0.243745 -1.603249 40 1 0 5.747539 -1.380000 -1.036080 41 1 0 5.999638 -0.057498 0.134949 42 6 0 3.999496 1.646870 -0.713044 43 1 0 4.770687 2.166815 -1.309752 44 1 0 4.151878 1.911833 0.338726 45 1 0 3.011729 2.018883 -1.024614 46 6 0 3.765471 0.033588 -2.532254 47 1 0 4.354833 0.799606 -3.066295 48 1 0 2.696028 0.249611 -2.701338 49 1 0 4.017517 -0.940929 -2.971185 50 6 0 -2.950526 -1.777228 1.678231 51 6 0 -1.568441 -2.392682 2.006431 52 1 0 -1.619939 -2.774031 3.041772 53 1 0 -0.773482 -1.628469 1.957963 54 1 0 -1.293710 -3.234418 1.360377 55 6 0 -4.032688 -2.871822 1.772603 56 1 0 -4.055019 -3.233510 2.816733 57 1 0 -3.817333 -3.737399 1.130182 58 1 0 -5.038665 -2.499314 1.528397 59 6 0 -3.206174 -0.744675 2.801402 60 1 0 -3.018927 -1.248345 3.765415 61 1 0 -4.243577 -0.385472 2.815476 62 1 0 -2.520304 0.117604 2.724959 63 6 0 -2.961879 -2.064529 -1.425805 64 6 0 -4.357675 -2.635408 -1.744707 65 1 0 -4.230724 -3.422305 -2.510240 66 1 0 -5.037570 -1.879265 -2.162879 67 1 0 -4.841634 -3.096585 -0.870376 68 6 0 -2.377655 -1.399955 -2.699314 69 1 0 -2.335515 -2.181963 -3.478630 70 1 0 -1.355011 -1.034307 -2.519099 71 1 0 -2.977427 -0.572310 -3.093424 72 6 0 -2.007436 -3.246332 -1.130442 73 1 0 -1.903163 -3.830385 -2.062162 74 1 0 -2.386744 -3.925829 -0.355466 75 1 0 -1.007136 -2.885233 -0.844708 76 6 0 -4.305345 0.395743 -0.069638 77 6 0 -4.017566 1.623771 0.835279 78 1 0 -4.655447 2.450657 0.475470 79 1 0 -2.968473 1.947406 0.773357 80 1 0 -4.275468 1.453234 1.887202 81 6 0 -5.706693 -0.145147 0.279869 82 1 0 -6.435701 0.656958 0.062392 83 1 0 -5.804490 -0.391199 1.347342 84 1 0 -5.995690 -1.026068 -0.311098 85 6 0 -4.337672 0.943584 -1.517138 86 1 0 -5.032139 1.800814 -1.536813 87 1 0 -4.707417 0.205652 -2.241619 88 1 0 -3.342182 1.299916 -1.836158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113443 0.0744793 0.0600123 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.0618990388 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204669 LenP2D= 378964. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000434 -0.000023 0.000035 Ang= 0.05 deg. ExpMin= 3.27D-02 ExpMax= 2.12D+05 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Inv3: Mode=1 IEnd= 63700992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2470 33. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2854 992. Error on total polarization charges = 0.02633 SCF Done: E(RMN15L) = -4579.02304261 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204669 LenP2D= 378964. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000002790 0.000002928 0.000004376 2 16 0.000007071 -0.000007208 -0.000003705 3 16 0.000000251 0.000004194 -0.000006004 4 16 0.000003855 0.000005939 -0.000002838 5 16 0.000004448 -0.000001379 0.000002345 6 16 0.000003471 0.000000920 -0.000000501 7 15 -0.000007136 -0.000000025 0.000000501 8 15 -0.000000068 0.000000195 -0.000002686 9 7 0.000013420 -0.000012311 -0.000004527 10 7 -0.000003612 0.000002460 -0.000003811 11 6 0.000006245 -0.000000260 0.000002909 12 6 -0.000007350 -0.000004251 -0.000003741 13 1 -0.000003396 -0.000001340 0.000001174 14 1 0.000008171 -0.000010983 0.000003121 15 1 -0.000007446 -0.000004412 0.000002426 16 6 -0.000010274 -0.000003061 -0.000001608 17 1 -0.000004197 -0.000002173 -0.000000274 18 1 -0.000008557 -0.000001496 0.000003023 19 1 0.000001700 0.000012571 0.000004847 20 6 -0.000016267 -0.000005313 0.000007380 21 1 -0.000010998 -0.000002946 -0.000012593 22 1 0.000008149 0.000024609 0.000006729 23 1 0.000018346 -0.000017726 0.000001568 24 6 0.000005208 -0.000001513 -0.000004572 25 6 -0.000008934 -0.000006457 0.000002323 26 1 0.000005392 0.000012705 0.000007871 27 1 0.000015552 -0.000010427 -0.000008315 28 1 -0.000007074 0.000001209 -0.000003830 29 6 0.000006665 0.000004705 0.000003714 30 1 -0.000005909 -0.000007175 -0.000001890 31 1 0.000006170 0.000000754 -0.000002182 32 1 0.000003002 0.000001201 0.000000295 33 6 -0.000007661 -0.000003768 0.000001066 34 1 0.000002278 0.000009304 0.000005368 35 1 -0.000002821 -0.000001796 -0.000001115 36 1 -0.000000960 -0.000000542 0.000001590 37 6 0.000003348 -0.000000899 0.000003776 38 6 -0.000005202 -0.000004421 0.000001055 39 1 0.000000684 -0.000000595 0.000000631 40 1 -0.000000509 0.000001379 0.000002543 41 1 0.000000369 -0.000001219 0.000005213 42 6 -0.000001400 -0.000003513 0.000004424 43 1 0.000001665 -0.000000612 0.000000699 44 1 0.000000013 -0.000003230 -0.000002757 45 1 0.000004395 -0.000004936 -0.000003988 46 6 -0.000000178 -0.000001470 -0.000001602 47 1 0.000001141 -0.000002682 0.000001190 48 1 0.000007873 -0.000000852 0.000001321 49 1 -0.000000542 0.000002760 0.000002522 50 6 0.000004412 0.000001981 -0.000001721 51 6 -0.000005258 0.000003442 -0.000012190 52 1 -0.000000507 -0.000003477 0.000005602 53 1 -0.000001352 -0.000000530 -0.000004439 54 1 -0.000002989 0.000000127 -0.000002786 55 6 -0.000005451 0.000002531 -0.000005087 56 1 -0.000001534 0.000000343 -0.000002154 57 1 -0.000000407 0.000011254 0.000006025 58 1 0.000010895 -0.000006304 0.000002551 59 6 0.000006196 -0.000001371 0.000000460 60 1 -0.000000681 0.000001644 -0.000004524 61 1 0.000004180 -0.000002551 0.000003356 62 1 -0.000004367 -0.000013831 -0.000002242 63 6 -0.000001468 -0.000006857 -0.000000275 64 6 0.000003001 0.000005287 -0.000004990 65 1 -0.000002220 0.000007187 0.000001498 66 1 0.000000564 -0.000000439 0.000001030 67 1 -0.000002170 -0.000000305 0.000004543 68 6 0.000012820 0.000018414 -0.000025912 69 1 -0.000001734 0.000027802 0.000017588 70 1 -0.000039053 -0.000010200 -0.000010930 71 1 0.000023673 -0.000029872 0.000010297 72 6 -0.000000596 0.000011731 -0.000002993 73 1 -0.000001521 0.000004554 -0.000001116 74 1 -0.000002411 0.000002663 -0.000003007 75 1 -0.000016636 -0.000002881 -0.000006253 76 6 -0.000005429 -0.000008196 -0.000010031 77 6 0.000032806 0.000158117 0.000127929 78 1 0.000175687 -0.000141280 0.000061906 79 1 -0.000211324 -0.000064122 0.000072222 80 1 0.000017565 0.000078141 -0.000252144 81 6 -0.000007784 -0.000003783 -0.000006503 82 1 0.000008322 -0.000008514 0.000006619 83 1 -0.000001109 0.000002583 -0.000001212 84 1 0.000004335 0.000012382 0.000009879 85 6 -0.000005501 -0.000006294 0.000000197 86 1 -0.000001201 -0.000001677 0.000005164 87 1 0.000002049 0.000009090 0.000009195 88 1 -0.000004983 -0.000003627 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252144 RMS 0.000029818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 3 6 7 5 8 9 DE= -6.65D-06 DEPred=-5.13D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 3.5676D-01 3.4064D-01 Trust test= 1.30D+00 RLast= 1.14D-01 DXMaxT set to 3.41D-01 ITU= 1 0 -1 0 0 -1 1 1 0 Eigenvalues --- 0.00004 0.00015 0.00047 0.00054 0.00058 Eigenvalues --- 0.00067 0.00076 0.00100 0.00125 0.00127 Eigenvalues --- 0.00150 0.00169 0.00182 0.00198 0.00211 Eigenvalues --- 0.00212 0.00228 0.00273 0.00289 0.00297 Eigenvalues --- 0.00315 0.00327 0.00329 0.00345 0.00453 Eigenvalues --- 0.00459 0.00499 0.00554 0.00555 0.00572 Eigenvalues --- 0.00607 0.00620 0.00627 0.00637 0.00648 Eigenvalues --- 0.00659 0.00684 0.00695 0.00699 0.00721 Eigenvalues --- 0.00736 0.00793 0.00804 0.00813 0.00835 Eigenvalues --- 0.00842 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01095 0.01116 0.01210 Eigenvalues --- 0.01229 0.01338 0.01342 0.01360 0.01381 Eigenvalues --- 0.01463 0.01488 0.01506 0.01555 0.01678 Eigenvalues --- 0.01702 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05298 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05890 0.05914 0.05934 Eigenvalues --- 0.05949 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07163 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10527 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10757 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11013 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11745 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16883 0.16956 0.16996 0.17105 0.17453 Eigenvalues --- 0.17497 0.18009 0.18049 0.18057 0.18093 Eigenvalues --- 0.18246 0.18357 0.18823 0.19976 0.20029 Eigenvalues --- 0.20058 0.20115 0.21553 0.21612 0.23235 Eigenvalues --- 0.26162 0.26301 0.26395 0.26488 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37322 0.37541 Eigenvalues --- 0.38106 0.38809 0.38939 0.39005 0.39196 Eigenvalues --- 0.39249 0.39303 0.40044 0.40173 0.40256 Eigenvalues --- 0.40293 0.46148 0.48034 0.48056 0.48381 Eigenvalues --- 0.48537 0.52493 0.62730 0.62878 0.62909 Eigenvalues --- 0.63008 0.63443 0.63516 0.65903 0.66132 Eigenvalues --- 0.66687 0.66956 0.67069 0.67109 0.69679 Eigenvalues --- 0.69685 0.69837 0.69857 0.70352 0.70444 Eigenvalues --- 0.77138 0.77216 0.77484 0.79864 0.80104 Eigenvalues --- 0.80374 0.80542 0.80734 0.80802 0.80915 Eigenvalues --- 0.81117 0.81263 0.81573 0.81803 0.81894 Eigenvalues --- 0.81933 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82553 0.82616 0.82835 0.83282 0.85519 Eigenvalues --- 0.85729 0.85853 0.86066 0.86225 0.86458 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-4.76029347D-06 EMin= 3.52228518D-05 Quartic linear search produced a step of 0.28952. B after Tr= -0.000657 -0.000272 0.001981 Rot= 1.000000 -0.000221 -0.000018 -0.000066 Ang= -0.03 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00049 0.00000 -0.00002 0.00038 -0.00053 -0.00004 Y1 1.80019 0.00000 -0.00008 -0.00108 -0.00144 1.79875 Z1 0.02609 0.00000 0.00145 0.00431 0.00853 0.03462 X2 0.25759 0.00001 -0.00092 -0.00622 -0.00847 0.24912 Y2 4.05622 -0.00001 0.00156 0.00659 0.00970 4.06592 Z2 -4.04785 -0.00000 0.00230 0.00796 0.01403 -4.03382 X3 -2.12148 0.00000 -0.00088 -0.00959 -0.01203 -2.13351 Y3 6.27468 0.00000 -0.00012 -0.00322 -0.00302 6.27166 Z3 -1.99168 -0.00001 0.00420 0.01467 0.02370 -1.96798 X4 0.08708 0.00000 -0.00071 -0.01264 -0.01515 0.07193 Y4 8.69400 0.00001 -0.00043 -0.00193 -0.00269 8.69131 Z4 0.13026 -0.00000 0.00428 0.01645 0.02655 0.15681 X5 2.17579 0.00000 0.00008 -0.00457 -0.00588 2.16991 Y5 6.11788 -0.00000 -0.00096 -0.00154 -0.00347 6.11442 Z5 2.20494 0.00000 0.00276 0.00879 0.01616 2.22110 X6 -0.31985 0.00000 0.00062 0.00167 0.00126 -0.31859 Y6 3.93750 0.00000 -0.00185 -0.00865 -0.01265 3.92485 Z6 4.15594 -0.00000 0.00243 0.00881 0.01497 4.17092 X7 5.44338 -0.00001 0.00018 0.00188 0.00161 5.44499 Y7 -1.57418 -0.00000 0.00033 0.00188 0.00268 -1.57150 Z7 -0.03750 0.00000 0.00002 -0.00120 -0.00008 -0.03758 X8 -5.42609 -0.00000 0.00014 0.00205 0.00175 -5.42434 Y8 -1.60540 0.00000 -0.00035 -0.00306 -0.00441 -1.60981 Z8 0.04106 -0.00000 0.00020 -0.00157 0.00009 0.04114 X9 2.86339 0.00001 0.00043 0.00361 0.00340 2.86679 Y9 -0.08150 -0.00001 0.00064 0.00430 0.00499 -0.07651 Z9 0.11478 -0.00000 0.00108 0.00276 0.00569 0.12046 X10 -2.83412 -0.00000 0.00035 0.00443 0.00414 -2.82998 Y10 -0.13153 0.00000 -0.00066 -0.00707 -0.00832 -0.13986 Z10 -0.11002 -0.00000 0.00083 -0.00059 0.00226 -0.10777 X11 6.58908 0.00001 0.00138 0.00608 0.00719 6.59627 Y11 -2.07951 -0.00000 -0.00058 -0.00228 -0.00373 -2.08323 Z11 3.31572 0.00000 -0.00055 -0.00327 -0.00299 3.31272 X12 7.56386 -0.00001 0.00227 0.01078 0.01249 7.57635 Y12 0.47388 -0.00000 -0.00106 -0.00455 -0.00680 0.46707 Z12 4.36055 -0.00000 -0.00033 -0.00199 -0.00039 4.36015 X13 7.93516 -0.00000 0.00297 0.01382 0.01633 7.95150 Y13 0.20983 -0.00000 -0.00167 -0.00730 -0.01101 0.19881 Z13 6.39654 0.00000 -0.00054 -0.00289 -0.00164 6.39490 X14 6.11764 0.00001 0.00253 0.01213 0.01389 6.13152 Y14 1.96463 -0.00001 -0.00068 -0.00264 -0.00463 1.96000 Z14 4.15810 0.00000 0.00056 0.00212 0.00531 4.16340 X15 9.33385 -0.00001 0.00209 0.01009 0.01150 9.34535 Y15 1.10379 -0.00000 -0.00122 -0.00551 -0.00731 1.09648 Z15 3.47998 0.00000 -0.00080 -0.00413 -0.00279 3.47719 X16 8.68418 -0.00001 0.00115 0.00429 0.00545 8.68963 Y16 -4.07856 -0.00000 -0.00104 -0.00513 -0.00690 -4.08546 Z16 3.63961 -0.00000 -0.00187 -0.00885 -0.01085 3.62876 X17 9.33460 -0.00000 0.00202 0.00810 0.01019 9.34479 Y17 -3.99967 -0.00000 -0.00163 -0.00774 -0.01089 -4.01056 Z17 5.62240 -0.00000 -0.00216 -0.00997 -0.01225 5.61015 X18 10.33389 -0.00001 0.00068 0.00246 0.00306 10.33695 Y18 -3.73505 -0.00000 -0.00105 -0.00606 -0.00708 -3.74213 Z18 2.42286 0.00000 -0.00248 -0.01168 -0.01420 2.40866 X19 7.99992 0.00000 0.00068 0.00132 0.00225 8.00217 Y19 -6.00956 0.00001 -0.00083 -0.00401 -0.00551 -6.01507 Z19 3.29196 0.00000 -0.00200 -0.00942 -0.01238 3.27957 X20 4.33409 -0.00002 0.00198 0.00786 0.00973 4.34382 Y20 -2.75676 -0.00001 -0.00059 -0.00126 -0.00378 -2.76054 Z20 5.06113 0.00001 0.00021 -0.00049 0.00033 5.06146 X21 5.08307 -0.00001 0.00279 0.01085 0.01360 5.09668 Y21 -2.82359 -0.00000 -0.00119 -0.00447 -0.00836 -2.83195 Z21 7.00889 -0.00001 -0.00011 -0.00174 -0.00130 7.00759 X22 3.46275 0.00001 0.00144 0.00470 0.00626 3.46901 Y22 -4.59364 0.00002 -0.00035 0.00039 -0.00183 -4.59548 Z22 4.66600 0.00001 0.00019 -0.00116 -0.00114 4.66485 X23 2.86521 0.00002 0.00224 0.00975 0.01167 2.87688 Y23 -1.28408 -0.00002 -0.00025 0.00086 -0.00148 -1.28555 Z23 4.97632 0.00000 0.00115 0.00351 0.00597 4.98229 X24 4.88942 0.00001 -0.00096 -0.00396 -0.00501 4.88440 Y24 -4.71360 -0.00000 0.00075 0.00381 0.00568 -4.70792 Z24 -1.68120 -0.00000 -0.00031 -0.00282 -0.00340 -1.68459 X25 3.36406 -0.00001 -0.00056 -0.00318 -0.00355 3.36051 Y25 -6.39711 -0.00001 0.00078 0.00425 0.00514 -6.39197 Z25 0.15634 0.00000 0.00005 -0.00167 -0.00259 0.15375 X26 2.67517 0.00001 -0.00169 -0.00777 -0.00908 2.66608 Y26 -8.05506 0.00001 0.00131 0.00638 0.00817 -8.04689 Z26 -0.90767 0.00001 0.00002 -0.00209 -0.00373 -0.91141 X27 1.71399 0.00002 0.00018 -0.00034 -0.00007 1.71392 Y27 -5.37448 -0.00001 0.00112 0.00614 0.00682 -5.36766 Z27 0.90768 -0.00001 0.00123 0.00233 0.00310 0.91078 X28 4.51003 -0.00001 0.00005 -0.00151 -0.00112 4.50891 Y28 -7.10031 0.00000 0.00000 0.00094 0.00049 -7.09982 Z28 1.73774 -0.00000 -0.00076 -0.00438 -0.00645 1.73128 X29 3.15688 0.00001 -0.00178 -0.00766 -0.00968 3.14720 Y29 -4.30790 0.00000 0.00153 0.00789 0.01133 -4.29657 Z29 -4.01454 0.00000 0.00051 0.00068 0.00116 -4.01338 X30 2.30261 -0.00001 -0.00144 -0.00836 -0.00980 2.29281 Y30 -6.15140 -0.00001 0.00156 0.00861 0.01219 -6.13921 Z30 -4.49627 -0.00000 -0.00009 -0.00136 -0.00227 -4.49853 X31 4.18447 0.00001 -0.00263 -0.01058 -0.01358 4.17089 Y31 -3.64949 0.00000 0.00267 0.01121 0.01667 -3.63282 Z31 -5.68783 -0.00000 0.00047 0.00018 0.00088 -5.68695 X32 1.61410 0.00000 -0.00191 -0.00709 -0.00939 1.60471 Y32 -2.97146 0.00000 0.00089 0.00685 0.00927 -2.96219 Z32 -3.59889 0.00000 0.00181 0.00613 0.00856 -3.59034 X33 7.26304 -0.00001 -0.00167 -0.00702 -0.00862 7.25442 Y33 -6.18386 -0.00000 0.00045 0.00198 0.00423 -6.17963 Z33 -2.51138 0.00000 -0.00160 -0.00835 -0.01095 -2.52234 X34 6.63256 0.00000 -0.00234 -0.01032 -0.01237 6.62019 Y34 -8.03726 0.00001 0.00064 0.00338 0.00606 -8.03119 Z34 -3.24069 0.00001 -0.00145 -0.00913 -0.01238 -3.25308 X35 8.58382 -0.00000 -0.00091 -0.00446 -0.00520 8.57861 Y35 -6.54253 -0.00000 0.00007 -0.00102 0.00034 -6.54219 Z35 -0.94620 -0.00000 -0.00236 -0.01116 -0.01473 -0.96094 X36 8.29581 -0.00000 -0.00240 -0.00887 -0.01137 8.28444 Y36 -5.23768 -0.00000 0.00047 0.00250 0.00558 -5.23210 Z36 -4.04533 0.00000 -0.00205 -0.00930 -0.01198 -4.05731 X37 7.81552 0.00000 -0.00031 0.00042 -0.00066 7.81486 Y37 0.33570 -0.00000 0.00049 0.00222 0.00431 0.34001 Z37 -1.90614 0.00000 -0.00038 -0.00246 -0.00099 -1.90712 X38 10.59156 -0.00001 -0.00032 0.00030 -0.00067 10.59089 Y38 -0.49370 -0.00000 -0.00009 -0.00015 0.00159 -0.49212 Z38 -1.58441 0.00000 -0.00184 -0.00774 -0.00818 -1.59259 X39 11.73466 0.00000 -0.00076 -0.00083 -0.00242 11.73224 Y39 0.56653 -0.00000 0.00015 0.00131 0.00405 0.57058 Z39 -2.97370 0.00000 -0.00199 -0.00756 -0.00773 -2.98142 X40 10.87990 -0.00000 -0.00082 -0.00189 -0.00311 10.87680 Y40 -2.52020 0.00000 -0.00003 0.00020 0.00221 -2.51799 Z40 -1.94913 0.00000 -0.00262 -0.01169 -0.01382 -1.96295 X41 11.34341 0.00000 0.00058 0.00339 0.00333 11.34674 Y41 -0.05242 -0.00000 -0.00085 -0.00410 -0.00385 -0.05627 Z41 0.30144 0.00001 -0.00203 -0.00805 -0.00853 0.29291 X42 7.55640 -0.00000 0.00046 0.00258 0.00191 7.55832 Y42 3.17926 -0.00000 0.00034 0.00162 0.00324 3.18250 Z42 -1.26142 0.00000 0.00059 0.00139 0.00510 -1.25632 X43 9.01283 0.00000 -0.00017 0.00119 -0.00027 9.01256 Y43 4.18312 -0.00000 0.00047 0.00246 0.00489 4.18801 Z43 -2.37130 0.00000 -0.00008 0.00033 0.00377 -2.36753 X44 7.83856 0.00000 0.00189 0.00583 0.00661 7.84516 Y44 3.65152 -0.00000 -0.00029 -0.00087 -0.00072 3.65080 Z44 0.73392 -0.00000 0.00050 0.00152 0.00534 0.73926 X45 5.68871 0.00000 0.00018 0.00183 0.00078 5.68949 Y45 3.88475 -0.00000 0.00081 0.00292 0.00502 3.88977 Z45 -1.84375 -0.00000 0.00211 0.00515 0.01076 -1.83299 X46 7.13143 -0.00000 -0.00156 -0.00389 -0.00629 7.12513 Y46 0.18023 -0.00000 0.00140 0.00597 0.01014 0.19037 Z46 -4.74476 -0.00000 -0.00011 -0.00162 0.00008 -4.74468 X47 8.24246 0.00000 -0.00178 -0.00368 -0.00653 8.23593 Y47 1.64618 -0.00000 0.00150 0.00582 0.01066 1.65684 Z47 -5.73011 0.00000 -0.00021 -0.00165 0.00056 -5.72955 X48 5.10980 0.00001 -0.00163 -0.00393 -0.00648 5.10332 Y48 0.58650 -0.00000 0.00179 0.00855 0.01298 0.59948 Z48 -5.06254 0.00000 0.00087 0.00185 0.00479 -5.05776 X49 7.61555 -0.00000 -0.00216 -0.00717 -0.00997 7.60558 Y49 -1.64732 0.00000 0.00155 0.00629 0.01105 -1.63627 Z49 -5.60028 0.00000 -0.00076 -0.00427 -0.00404 -5.60432 X50 -5.56515 0.00000 -0.00099 -0.00355 -0.00463 -5.56978 Y50 -3.40036 0.00000 0.00074 0.00605 0.00439 -3.39596 Z50 3.13344 -0.00000 0.00065 0.00267 0.00400 3.13744 X51 -2.95085 -0.00001 -0.00127 -0.00485 -0.00604 -2.95689 Y51 -4.56386 0.00000 0.00118 0.00833 0.00719 -4.55667 Z51 3.74200 -0.00001 0.00263 0.01242 0.01512 3.75712 X52 -3.04987 -0.00000 -0.00281 -0.01293 -0.01550 -3.06537 Y52 -5.31361 -0.00000 0.00086 0.00520 0.00286 -5.31075 Z52 5.68745 0.00001 0.00246 0.01085 0.01305 5.70050 X53 -1.45320 -0.00000 -0.00148 -0.00653 -0.00812 -1.46132 Y53 -3.11359 -0.00000 0.00146 0.01074 0.01009 -3.10350 Z53 3.67493 -0.00000 0.00414 0.02179 0.02659 3.70152 X54 -2.42388 -0.00000 0.00018 0.00357 0.00399 -2.41989 Y54 -6.13460 0.00000 0.00150 0.01132 0.01111 -6.12349 Z54 2.49891 -0.00000 0.00283 0.01201 0.01421 2.51312 X55 -7.60365 -0.00001 -0.00092 -0.00460 -0.00534 -7.60899 Y55 -5.47794 0.00000 0.00068 0.00732 0.00527 -5.47267 Z55 3.27688 -0.00001 0.00047 0.00515 0.00544 3.28232 X56 -7.64770 -0.00000 -0.00216 -0.01258 -0.01440 -7.66210 Y56 -6.19061 0.00000 0.00159 0.01721 0.01520 -6.17541 Z56 5.23961 -0.00000 0.00074 0.00868 0.00894 5.24855 X57 -7.18874 -0.00000 -0.00011 -0.00052 -0.00028 -7.18902 Y57 -7.09421 0.00001 0.00014 0.00093 -0.00106 -7.09526 Z57 2.03975 0.00001 0.00155 0.01456 0.01520 2.05495 X58 -9.50602 0.00001 -0.00060 -0.00266 -0.00319 -9.50921 Y58 -4.77350 -0.00001 0.00036 0.00597 0.00357 -4.76994 Z58 2.82177 0.00000 -0.00106 -0.00602 -0.00688 2.81489 X59 -6.05914 0.00001 -0.00250 -0.00856 -0.01134 -6.07047 Y59 -1.48225 -0.00000 0.00188 0.01434 0.01282 -1.46943 Z59 5.28344 0.00000 -0.00076 -0.00578 -0.00499 5.27845 X60 -5.70594 -0.00000 -0.00253 -0.00620 -0.00882 -5.71477 Y60 -2.45966 0.00000 0.00327 0.02356 0.02267 -2.43700 Z60 7.09168 -0.00000 0.00004 -0.00122 -0.00008 7.09160 X61 -8.02183 0.00000 -0.00289 -0.01053 -0.01379 -8.03561 Y61 -0.81035 -0.00000 0.00076 0.00893 0.00601 -0.80433 Z61 5.31586 0.00000 -0.00184 -0.00977 -0.00971 5.30615 X62 -4.76813 -0.00000 -0.00353 -0.01340 -0.01743 -4.78556 Y62 0.15342 -0.00001 0.00264 0.01759 0.01704 0.17046 Z62 5.16581 -0.00000 -0.00156 -0.01281 -0.01215 5.15366 X63 -5.57257 -0.00000 0.00094 0.00256 0.00325 -5.56932 Y63 -3.85671 -0.00001 -0.00093 -0.00895 -0.00967 -3.86639 Z63 -2.73974 -0.00000 0.00063 0.00271 0.00381 -2.73593 X64 -8.20539 0.00000 0.00138 0.00257 0.00383 -8.20156 Y64 -4.93515 0.00001 -0.00155 -0.00884 -0.01025 -4.94540 Z64 -3.36386 -0.00000 0.00001 0.00277 0.00286 -3.36100 X65 -7.95755 -0.00000 0.00222 0.00329 0.00553 -7.95202 Y65 -6.39986 0.00001 -0.00178 -0.01370 -0.01466 -6.41452 Z65 -4.83177 0.00000 0.00041 0.00770 0.00754 -4.82423 X66 -9.49328 0.00000 0.00144 0.00520 0.00631 -9.48697 Y66 -3.49896 -0.00000 -0.00196 -0.00994 -0.01159 -3.51055 Z66 -4.13566 0.00000 -0.00080 -0.00394 -0.00397 -4.13964 X67 -9.12050 -0.00000 0.00093 -0.00063 0.00035 -9.12015 Y67 -5.83393 -0.00000 -0.00142 -0.00275 -0.00489 -5.83882 Z67 -1.72660 0.00000 -0.00020 0.00436 0.00388 -1.72272 X68 -4.46769 0.00001 0.00130 0.00472 0.00552 -4.46217 Y68 -2.56186 0.00002 -0.00151 -0.01606 -0.01616 -2.57801 Z68 -5.12517 -0.00003 0.00048 -0.00014 0.00133 -5.12384 X69 -4.38009 -0.00000 0.00483 0.01996 0.02444 -4.35565 Y69 -4.01747 0.00003 -0.00273 -0.02414 -0.02479 -4.04226 Z69 -6.61933 0.00002 0.00189 0.00852 0.01075 -6.60858 X70 -2.53818 -0.00004 -0.00011 -0.00119 -0.00187 -2.54006 Y70 -1.86965 -0.00001 0.00186 -0.00124 0.00213 -1.86753 Z70 -4.77034 -0.00001 0.00143 0.00310 0.00577 -4.76457 X71 -5.60471 0.00002 -0.00064 -0.00351 -0.00488 -5.60959 Y71 -0.99074 -0.00003 -0.00404 -0.02825 -0.03071 -1.02144 Z71 -5.84920 0.00001 -0.00200 -0.01401 -0.01428 -5.86348 X72 -3.76272 -0.00000 0.00109 0.00055 0.00171 -3.76101 Y72 -6.09207 0.00001 -0.00034 -0.00859 -0.00873 -6.10079 Z72 -2.21074 -0.00000 0.00223 0.01122 0.01286 -2.19788 X73 -3.55835 -0.00000 0.00169 -0.00248 -0.00064 -3.55899 Y73 -7.16901 0.00000 -0.00133 -0.01724 -0.01756 -7.18657 Z73 -3.98710 -0.00000 0.00294 0.01617 0.01804 -3.96906 X74 -4.47831 -0.00000 0.00099 0.00069 0.00197 -4.47633 Y74 -7.39995 0.00000 0.00043 -0.00097 -0.00107 -7.40102 Z74 -0.76689 -0.00000 0.00287 0.01815 0.01988 -0.74700 X75 -1.87582 -0.00002 0.00075 0.00166 0.00241 -1.87341 Y75 -5.41154 -0.00000 0.00036 -0.00799 -0.00742 -5.41896 Z75 -1.65674 -0.00001 0.00227 0.00624 0.00816 -1.64858 X76 -8.13206 -0.00001 0.00032 0.00522 0.00478 -8.12729 Y76 0.74585 -0.00001 -0.00024 0.00050 -0.00103 0.74481 Z76 -0.11408 -0.00001 -0.00119 -0.00919 -0.00779 -0.12186 X77 -7.59949 0.00003 -0.00067 0.00255 0.00088 -7.59861 Y77 3.04276 0.00016 -0.00037 -0.00062 -0.00298 3.03978 Z77 1.63117 0.00013 -0.00062 -0.00555 -0.00257 1.62860 X78 -8.80866 0.00018 0.00759 0.04058 0.04694 -8.76172 Y78 4.61126 -0.00014 0.00371 0.01622 0.01809 4.62934 Z78 0.97178 0.00006 -0.00807 -0.03331 -0.03705 0.93474 X79 -5.61879 -0.00021 0.00261 0.01324 0.01477 -5.60402 Y79 3.66250 -0.00006 -0.00672 -0.02897 -0.03739 3.62511 Z79 1.52743 0.00007 0.00942 0.03721 0.05041 1.57784 X80 -8.08993 0.00002 -0.01267 -0.04533 -0.05888 -8.14882 Y80 2.68960 0.00008 0.00166 0.00928 0.00801 2.69760 Z80 3.61300 -0.00025 -0.00241 -0.01587 -0.01482 3.59819 X81 -10.77820 -0.00001 -0.00017 0.00081 0.00003 -10.77817 Y81 -0.29460 -0.00000 -0.00003 0.00578 0.00384 -0.29076 Z81 0.52559 -0.00001 -0.00289 -0.01891 -0.01957 0.50602 X82 -12.15998 0.00001 0.00024 0.00653 0.00596 -12.15402 Y82 1.22254 -0.00001 0.00017 0.01146 0.00971 1.23224 Z82 0.13408 0.00001 -0.00354 -0.01688 -0.01746 0.11662 X83 -10.96568 -0.00000 -0.00142 -0.00580 -0.00769 -10.97337 Y83 -0.78989 0.00000 -0.00026 -0.00040 -0.00350 -0.79339 Z83 2.53534 -0.00000 -0.00305 -0.02112 -0.02216 2.51319 X84 -11.31648 0.00000 0.00033 -0.00146 -0.00156 -11.31804 Y84 -1.94442 0.00001 0.00018 0.01169 0.01038 -1.93403 Z84 -0.61678 0.00001 -0.00340 -0.02611 -0.02798 -0.64475 X85 -8.19087 -0.00001 0.00212 0.01679 0.01791 -8.17296 Y85 1.82117 -0.00001 -0.00114 -0.00396 -0.00519 1.81597 Z85 -2.83401 0.00000 -0.00161 -0.01123 -0.00977 -2.84378 X86 -9.50850 -0.00000 0.00240 0.02125 0.02244 -9.48606 Y86 3.43716 -0.00000 -0.00099 -0.00053 -0.00177 3.43539 Z86 -2.85009 0.00001 -0.00310 -0.01914 -0.01840 -2.86849 X87 -8.88211 0.00000 0.00249 0.01685 0.01847 -8.86364 Y87 0.44475 0.00001 -0.00168 -0.00569 -0.00694 0.43781 Z87 -4.22499 0.00001 -0.00122 -0.00955 -0.00829 -4.23328 X88 -6.31065 -0.00000 0.00256 0.02037 0.02182 -6.28883 Y88 2.50953 -0.00000 -0.00184 -0.01124 -0.01267 2.49686 Z88 -3.42285 0.00000 -0.00107 -0.00803 -0.00580 -3.42865 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.058881 0.001800 NO RMS Displacement 0.011744 0.001200 NO Predicted change in Energy=-3.738924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000531 0.940065 -0.013118 2 16 0 0.131564 2.101347 -2.187076 3 16 0 -1.123148 3.291688 -1.111916 4 16 0 0.050451 4.587882 -0.012672 5 16 0 1.158640 3.240062 1.101165 6 16 0 -0.159690 2.103982 2.155947 7 15 0 2.876098 -0.853128 -0.026042 8 15 0 -2.875639 -0.854006 0.028098 9 7 0 1.514499 -0.056243 0.046549 10 7 0 -1.500448 -0.082105 -0.067261 11 6 0 3.488293 -1.094700 1.750061 12 6 0 4.012452 0.262707 2.279431 13 1 0 4.212846 0.139051 3.358083 14 1 0 3.250197 1.053256 2.163055 15 1 0 4.948616 0.584474 1.804431 16 6 0 4.593010 -2.154717 1.933566 17 1 0 4.942098 -2.097788 2.980482 18 1 0 5.463912 -1.987237 1.282984 19 1 0 4.225550 -3.177728 1.767533 20 6 0 2.297212 -1.432929 2.684121 21 1 0 2.697712 -1.453904 3.713635 22 1 0 1.830717 -2.405968 2.492329 23 1 0 1.523358 -0.650743 2.630150 24 6 0 2.572239 -2.526936 -0.867660 25 6 0 1.765087 -3.398243 0.122364 26 1 0 1.393586 -4.282564 -0.425033 27 1 0 0.896362 -2.846425 0.515213 28 1 0 2.373396 -3.760062 0.962333 29 6 0 1.650988 -2.327971 -2.101696 30 1 0 1.195184 -3.305945 -2.340291 31 1 0 2.191905 -1.994108 -2.994491 32 1 0 0.837492 -1.615381 -1.888559 33 6 0 3.822931 -3.317470 -1.299858 34 1 0 3.483334 -4.302825 -1.668555 35 1 0 4.524835 -3.497049 -0.471835 36 1 0 4.367838 -2.832181 -2.121968 37 6 0 4.131270 0.136784 -1.035632 38 6 0 5.599220 -0.305328 -0.864574 39 1 0 6.203399 0.242061 -1.610555 40 1 0 5.746651 -1.381139 -1.041998 41 1 0 6.002091 -0.058487 0.128136 42 6 0 4.001080 1.647216 -0.717456 43 1 0 4.771062 2.166397 -1.316370 44 1 0 4.155953 1.913059 0.333717 45 1 0 3.012689 2.019273 -1.027061 46 6 0 3.762778 0.032408 -2.534808 47 1 0 4.351942 0.797240 -3.070778 48 1 0 2.693225 0.249423 -2.702004 49 1 0 4.012933 -0.942876 -2.973181 50 6 0 -2.952084 -1.770004 1.683107 51 6 0 -1.570672 -2.382846 2.018861 52 1 0 -1.627127 -2.763569 3.054229 53 1 0 -0.776852 -1.617068 1.974254 54 1 0 -1.290586 -3.224331 1.374645 55 6 0 -4.034535 -2.863928 1.781360 56 1 0 -4.061580 -3.217364 2.828277 57 1 0 -3.816460 -3.734564 1.146597 58 1 0 -5.039426 -2.493202 1.529632 59 6 0 -3.211315 -0.729920 2.798541 60 1 0 -3.022649 -1.225599 3.766472 61 1 0 -4.250055 -0.374391 2.809204 62 1 0 -2.528732 0.134371 2.715825 63 6 0 -2.959366 -2.073523 -1.420081 64 6 0 -4.354827 -2.645718 -1.737825 65 1 0 -4.226946 -3.437054 -2.498623 66 1 0 -5.033487 -1.891582 -2.161713 67 1 0 -4.840555 -3.101606 -0.861683 68 6 0 -2.374042 -1.415963 -2.696732 69 1 0 -2.321865 -2.204676 -3.468798 70 1 0 -1.355296 -1.040007 -2.515396 71 1 0 -2.979433 -0.597302 -3.101272 72 6 0 -2.005632 -3.253832 -1.116631 73 1 0 -1.902600 -3.845127 -2.043876 74 1 0 -2.384707 -3.927052 -0.336086 75 1 0 -1.004979 -2.891212 -0.834448 76 6 0 -4.302156 0.394930 -0.077038 77 6 0 -4.016498 1.624551 0.827180 78 1 0 -4.630081 2.461121 0.446573 79 1 0 -2.960077 1.930350 0.792651 80 1 0 -4.305973 1.462769 1.873074 81 6 0 -5.705970 -0.142595 0.267763 82 1 0 -6.431895 0.661954 0.049101 83 1 0 -5.807817 -0.389532 1.334638 84 1 0 -5.995764 -1.021814 -0.325214 85 6 0 -4.327628 0.936438 -1.527102 86 1 0 -5.019765 1.795282 -1.553780 87 1 0 -4.697048 0.195525 -2.248688 88 1 0 -3.330114 1.288017 -1.844994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113787 0.0744848 0.0600237 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.5938699435 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204658 LenP2D= 378979. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000869 -0.000069 -0.000191 Ang= 0.10 deg. ExpMin= 3.27D-02 ExpMax= 2.12D+05 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Inv3: Mode=1 IEnd= 63950067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1598. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 4259 4136. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 706. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3971 595. Error on total polarization charges = 0.02633 SCF Done: E(RMN15L) = -4579.02304336 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204658 LenP2D= 378979. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000001196 -0.000002157 0.000000320 2 16 0.000013693 -0.000011611 -0.000003471 3 16 -0.000015404 0.000003270 -0.000012924 4 16 0.000011058 0.000018900 0.000002292 5 16 0.000012422 -0.000000140 0.000006027 6 16 -0.000001597 -0.000005802 0.000001661 7 15 -0.000012841 0.000001544 -0.000003014 8 15 -0.000006233 -0.000009606 0.000004823 9 7 0.000015577 -0.000013665 -0.000000538 10 7 0.000009320 0.000024898 -0.000004894 11 6 0.000011719 0.000000833 0.000002870 12 6 -0.000013586 -0.000004540 -0.000005700 13 1 -0.000007805 0.000000190 -0.000003230 14 1 0.000008924 -0.000016571 0.000002801 15 1 -0.000014523 -0.000003225 0.000003091 16 6 -0.000011996 -0.000000731 -0.000003682 17 1 -0.000007898 -0.000000019 -0.000003544 18 1 -0.000015742 0.000001837 0.000008435 19 1 0.000005931 0.000022556 0.000008156 20 6 -0.000022503 -0.000010145 0.000008525 21 1 -0.000017887 -0.000000830 -0.000019291 22 1 0.000016049 0.000036044 0.000010864 23 1 0.000025356 -0.000028948 -0.000000893 24 6 0.000004697 -0.000006366 -0.000006981 25 6 -0.000006524 -0.000007093 0.000003057 26 1 0.000009817 0.000011456 0.000008328 27 1 0.000019431 -0.000015555 -0.000009071 28 1 -0.000004720 0.000002237 -0.000004599 29 6 -0.000000511 -0.000000830 0.000004094 30 1 0.000005667 0.000003950 0.000000866 31 1 0.000005555 -0.000002929 -0.000000770 32 1 0.000016745 -0.000013904 -0.000004123 33 6 -0.000009192 -0.000003877 0.000007447 34 1 0.000004812 0.000010134 0.000007137 35 1 -0.000006389 0.000001634 -0.000001410 36 1 0.000005744 0.000001423 -0.000001614 37 6 0.000002140 -0.000002340 -0.000000553 38 6 -0.000007775 -0.000005298 0.000001632 39 1 0.000001885 0.000000632 -0.000000887 40 1 -0.000002150 0.000003846 0.000003404 41 1 -0.000001170 0.000000588 0.000002916 42 6 0.000001476 -0.000009345 -0.000002674 43 1 0.000005350 0.000000160 -0.000003423 44 1 -0.000000067 0.000000839 0.000003442 45 1 -0.000001408 -0.000005038 -0.000007594 46 6 -0.000002748 -0.000006464 -0.000005855 47 1 -0.000001224 -0.000007227 0.000001581 48 1 0.000014717 -0.000006106 0.000000459 49 1 -0.000001076 0.000007876 0.000004291 50 6 0.000019833 0.000017401 -0.000003630 51 6 0.000015900 -0.000000105 -0.000021010 52 1 0.000006171 0.000003907 -0.000015738 53 1 -0.000025157 -0.000028951 -0.000009250 54 1 -0.000017474 0.000022971 0.000022313 55 6 -0.000035324 -0.000027666 0.000002705 56 1 -0.000006963 0.000007301 -0.000048590 57 1 -0.000014956 0.000039656 0.000029078 58 1 0.000046378 -0.000023010 0.000020989 59 6 0.000013662 -0.000010348 0.000026636 60 1 -0.000019110 0.000007466 -0.000032895 61 1 0.000014903 -0.000001108 0.000013717 62 1 -0.000008539 -0.000059142 0.000029125 63 6 -0.000000528 -0.000011081 0.000004160 64 6 -0.000016464 0.000005842 -0.000004373 65 1 -0.000002726 0.000007234 0.000001669 66 1 0.000005190 -0.000005649 0.000008366 67 1 -0.000003914 0.000002255 -0.000003795 68 6 0.000021552 0.000045791 -0.000074475 69 1 -0.000004569 0.000078324 0.000060930 70 1 -0.000080584 -0.000022449 -0.000030989 71 1 0.000074825 -0.000085915 0.000040875 72 6 -0.000015077 0.000004353 -0.000000524 73 1 0.000002919 0.000003752 -0.000003728 74 1 -0.000002628 0.000012920 -0.000015351 75 1 0.000001299 0.000004397 0.000004303 76 6 0.000011395 -0.000011100 -0.000034696 77 6 0.000167770 0.000434058 0.000268433 78 1 0.000378175 -0.000411471 0.000221553 79 1 -0.000671440 -0.000140500 0.000086688 80 1 0.000133405 0.000186959 -0.000593977 81 6 0.000011041 -0.000009378 0.000014850 82 1 -0.000013586 0.000009510 0.000000069 83 1 0.000009186 0.000008114 0.000003652 84 1 0.000000975 -0.000017445 0.000004255 85 6 -0.000015681 -0.000008686 0.000014405 86 1 -0.000009388 0.000010921 0.000009718 87 1 -0.000017229 0.000003758 0.000004775 88 1 0.000010450 0.000002633 0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671440 RMS 0.000078205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 DE= -7.53D-07 DEPred=-3.74D-06 R= 2.01D-01 Trust test= 2.01D-01 RLast= 1.91D-01 DXMaxT set to 3.41D-01 ITU= 0 1 0 -1 0 0 -1 1 1 0 Eigenvalues --- 0.00016 0.00024 0.00047 0.00054 0.00060 Eigenvalues --- 0.00068 0.00076 0.00100 0.00125 0.00127 Eigenvalues --- 0.00144 0.00169 0.00182 0.00193 0.00211 Eigenvalues --- 0.00212 0.00228 0.00273 0.00289 0.00297 Eigenvalues --- 0.00315 0.00326 0.00328 0.00340 0.00453 Eigenvalues --- 0.00459 0.00499 0.00553 0.00555 0.00572 Eigenvalues --- 0.00607 0.00620 0.00627 0.00637 0.00648 Eigenvalues --- 0.00659 0.00684 0.00695 0.00699 0.00721 Eigenvalues --- 0.00736 0.00793 0.00803 0.00813 0.00835 Eigenvalues --- 0.00842 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01095 0.01116 0.01210 Eigenvalues --- 0.01229 0.01338 0.01342 0.01360 0.01381 Eigenvalues --- 0.01463 0.01488 0.01506 0.01555 0.01678 Eigenvalues --- 0.01702 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05378 Eigenvalues --- 0.05460 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05890 0.05914 0.05934 Eigenvalues --- 0.05949 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10757 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11013 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11745 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16882 0.16956 0.16996 0.17105 0.17453 Eigenvalues --- 0.17496 0.18009 0.18048 0.18057 0.18093 Eigenvalues --- 0.18246 0.18356 0.18823 0.19977 0.20029 Eigenvalues --- 0.20058 0.20115 0.21553 0.21609 0.23235 Eigenvalues --- 0.26160 0.26300 0.26395 0.26488 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37322 0.37542 Eigenvalues --- 0.38106 0.38808 0.38938 0.39005 0.39195 Eigenvalues --- 0.39249 0.39302 0.40044 0.40172 0.40256 Eigenvalues --- 0.40292 0.46148 0.48034 0.48056 0.48382 Eigenvalues --- 0.48537 0.52493 0.62730 0.62877 0.62909 Eigenvalues --- 0.63007 0.63443 0.63513 0.65903 0.66131 Eigenvalues --- 0.66687 0.66955 0.67069 0.67108 0.69679 Eigenvalues --- 0.69684 0.69837 0.69857 0.70352 0.70444 Eigenvalues --- 0.77137 0.77217 0.77484 0.79864 0.80104 Eigenvalues --- 0.80374 0.80542 0.80734 0.80802 0.80915 Eigenvalues --- 0.81117 0.81263 0.81573 0.81803 0.81894 Eigenvalues --- 0.81933 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82553 0.82616 0.82835 0.83282 0.85521 Eigenvalues --- 0.85729 0.85852 0.86066 0.86225 0.86458 Eigenvalues --- 0.86930 0.87092 0.87343 0.87430 0.87714 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-2.87094265D-06 EMin= 1.55152821D-04 Quartic linear search produced a step of -0.42706. B after Tr= -0.000172 0.000041 -0.000112 Rot= 1.000000 0.000003 -0.000006 -0.000012 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00004 0.00000 0.00023 0.00012 0.00013 0.00009 Y1 1.79875 -0.00000 0.00062 0.00032 0.00098 1.79973 Z1 0.03462 0.00000 -0.00364 -0.00093 -0.00469 0.02993 X2 0.24912 0.00001 0.00362 -0.00136 0.00194 0.25106 Y2 4.06592 -0.00001 -0.00414 0.00107 -0.00305 4.06287 Z2 -4.03382 -0.00000 -0.00599 -0.00053 -0.00666 -4.04047 X3 -2.13351 -0.00002 0.00514 -0.00246 0.00233 -2.13118 Y3 6.27166 0.00000 0.00129 -0.00089 0.00038 6.27204 Z3 -1.96798 -0.00001 -0.01012 0.00048 -0.00977 -1.97775 X4 0.07193 0.00001 0.00647 -0.00332 0.00278 0.07471 Y4 8.69131 0.00002 0.00115 0.00027 0.00146 8.69277 Z4 0.15681 0.00000 -0.01134 0.00027 -0.01123 0.14558 X5 2.16991 0.00001 0.00251 -0.00090 0.00132 2.17123 Y5 6.11442 -0.00000 0.00148 0.00115 0.00274 6.11715 Z5 2.22110 0.00001 -0.00690 -0.00101 -0.00808 2.21302 X6 -0.31859 -0.00000 -0.00054 0.00108 0.00033 -0.31826 Y6 3.92485 -0.00001 0.00540 -0.00048 0.00498 3.92982 Z6 4.17092 0.00000 -0.00640 -0.00031 -0.00684 4.16408 X7 5.44499 -0.00001 -0.00069 -0.00010 -0.00092 5.44407 Y7 -1.57150 0.00000 -0.00114 -0.00014 -0.00112 -1.57262 Z7 -0.03758 -0.00000 0.00003 -0.00064 -0.00077 -0.03836 X8 -5.42434 -0.00001 -0.00075 0.00037 -0.00051 -5.42485 Y8 -1.60981 -0.00001 0.00188 0.00012 0.00192 -1.60789 Z8 0.04114 0.00000 -0.00004 -0.00016 -0.00024 0.04091 X9 2.86679 0.00002 -0.00145 0.00019 -0.00144 2.86535 Y9 -0.07651 -0.00001 -0.00213 0.00033 -0.00169 -0.07820 Z9 0.12046 -0.00000 -0.00243 -0.00135 -0.00392 0.11654 X10 -2.82998 0.00001 -0.00177 0.00024 -0.00170 -2.83168 Y10 -0.13986 0.00002 0.00355 0.00028 0.00381 -0.13605 Z10 -0.10777 -0.00000 -0.00096 -0.00123 -0.00227 -0.11004 X11 6.59627 0.00001 -0.00307 -0.00171 -0.00486 6.59141 Y11 -2.08323 0.00000 0.00159 -0.00148 0.00033 -2.08290 Z11 3.31272 0.00000 0.00128 -0.00029 0.00081 3.31353 X12 7.57635 -0.00001 -0.00533 -0.00169 -0.00716 7.56919 Y12 0.46707 -0.00000 0.00291 -0.00215 0.00100 0.46808 Z12 4.36015 -0.00001 0.00017 0.00112 0.00108 4.36123 X13 7.95150 -0.00001 -0.00697 -0.00258 -0.00965 7.94184 Y13 0.19881 0.00000 0.00470 -0.00310 0.00187 0.20068 Z13 6.39490 -0.00000 0.00070 0.00115 0.00164 6.39655 X14 6.13152 0.00001 -0.00593 -0.00134 -0.00744 6.12408 Y14 1.96000 -0.00002 0.00198 -0.00187 0.00032 1.96032 Z14 4.16340 0.00000 -0.00227 0.00121 -0.00126 4.16215 X15 9.34535 -0.00001 -0.00491 -0.00128 -0.00634 9.33901 Y15 1.09648 -0.00000 0.00312 -0.00206 0.00135 1.09783 Z15 3.47719 0.00000 0.00119 0.00210 0.00306 3.48025 X16 8.68963 -0.00001 -0.00233 -0.00239 -0.00475 8.68488 Y16 -4.08546 -0.00000 0.00295 -0.00203 0.00118 -4.08428 Z16 3.62876 -0.00000 0.00463 -0.00003 0.00441 3.63317 X17 9.34479 -0.00001 -0.00435 -0.00328 -0.00764 9.33715 Y17 -4.01056 -0.00000 0.00465 -0.00290 0.00205 -4.00851 Z17 5.61015 -0.00000 0.00523 0.00027 0.00530 5.61545 X18 10.33695 -0.00002 -0.00131 -0.00184 -0.00320 10.33375 Y18 -3.74213 0.00000 0.00302 -0.00202 0.00130 -3.74083 Z18 2.40866 0.00001 0.00606 0.00081 0.00666 2.41531 X19 8.00217 0.00001 -0.00096 -0.00266 -0.00361 7.99856 Y19 -6.01507 0.00002 0.00235 -0.00170 0.00090 -6.01417 Z19 3.27957 0.00001 0.00529 -0.00093 0.00418 3.28376 X20 4.34382 -0.00002 -0.00415 -0.00260 -0.00680 4.33702 Y20 -2.76054 -0.00001 0.00162 -0.00153 0.00026 -2.76028 Z20 5.06146 0.00001 -0.00014 -0.00153 -0.00182 5.05964 X21 5.09668 -0.00002 -0.00581 -0.00341 -0.00923 5.08744 Y21 -2.83195 -0.00000 0.00357 -0.00316 0.00061 -2.83133 Z21 7.00759 -0.00002 0.00056 -0.00134 -0.00094 7.00665 X22 3.46901 0.00002 -0.00267 -0.00341 -0.00608 3.46292 Y22 -4.59548 0.00004 0.00078 -0.00073 0.00020 -4.59528 Z22 4.66485 0.00001 0.00049 -0.00294 -0.00258 4.66227 X23 2.87688 0.00003 -0.00498 -0.00171 -0.00678 2.87010 Y23 -1.28555 -0.00003 0.00063 -0.00078 -0.00001 -1.28556 Z23 4.98229 -0.00000 -0.00255 -0.00115 -0.00384 4.97845 X24 4.88440 0.00000 0.00214 0.00019 0.00225 4.88665 Y24 -4.70792 -0.00001 -0.00243 0.00053 -0.00174 -4.70966 Z24 -1.68459 -0.00001 0.00145 -0.00188 -0.00058 -1.68517 X25 3.36051 -0.00001 0.00151 -0.00044 0.00106 3.36157 Y25 -6.39197 -0.00001 -0.00220 -0.00012 -0.00220 -6.39416 Z25 0.15375 0.00000 0.00111 -0.00305 -0.00206 0.15168 X26 2.66608 0.00001 0.00388 0.00001 0.00389 2.66998 Y26 -8.04689 0.00001 -0.00349 0.00031 -0.00308 -8.04996 Z26 -0.91141 0.00001 0.00160 -0.00389 -0.00239 -0.91380 X27 1.71392 0.00002 0.00003 -0.00066 -0.00067 1.71326 Y27 -5.36766 -0.00002 -0.00291 -0.00047 -0.00329 -5.37095 Z27 0.91078 -0.00001 -0.00132 -0.00334 -0.00477 0.90601 X28 4.50891 -0.00000 0.00048 -0.00111 -0.00062 4.50829 Y28 -7.09982 0.00000 -0.00021 -0.00066 -0.00072 -7.10053 Z28 1.73128 -0.00000 0.00276 -0.00284 -0.00022 1.73107 X29 3.14720 -0.00000 0.00413 0.00105 0.00507 3.15227 Y29 -4.29657 -0.00000 -0.00484 0.00162 -0.00313 -4.29970 Z29 -4.01338 0.00000 -0.00049 -0.00231 -0.00293 -4.01631 X30 2.29281 0.00001 0.00419 0.00089 0.00500 2.29781 Y30 -6.13921 0.00000 -0.00521 0.00194 -0.00319 -6.14240 Z30 -4.49853 0.00000 0.00097 -0.00329 -0.00243 -4.50096 X31 4.17089 0.00001 0.00580 0.00179 0.00743 4.17832 Y31 -3.63282 -0.00000 -0.00712 0.00207 -0.00494 -3.63776 Z31 -5.68695 -0.00000 -0.00038 -0.00169 -0.00221 -5.68916 X32 1.60471 0.00002 0.00401 0.00114 0.00501 1.60972 Y32 -2.96219 -0.00001 -0.00396 0.00172 -0.00218 -2.96437 Z32 -3.59034 -0.00000 -0.00365 -0.00241 -0.00618 -3.59652 X33 7.25442 -0.00001 0.00368 0.00029 0.00392 7.25834 Y33 -6.17963 -0.00000 -0.00181 0.00067 -0.00094 -6.18057 Z33 -2.52234 0.00001 0.00468 -0.00159 0.00293 -2.51941 X34 6.62019 0.00000 0.00528 0.00032 0.00558 6.62577 Y34 -8.03119 0.00001 -0.00259 0.00115 -0.00126 -8.03246 Z34 -3.25308 0.00001 0.00529 -0.00270 0.00244 -3.25064 X35 8.57861 -0.00001 0.00222 -0.00049 0.00170 8.58032 Y35 -6.54219 0.00000 -0.00015 -0.00030 -0.00021 -6.54240 Z35 -0.96094 -0.00000 0.00629 -0.00117 0.00494 -0.95599 X36 8.28444 0.00001 0.00486 0.00110 0.00586 8.29030 Y36 -5.23210 0.00000 -0.00238 0.00122 -0.00095 -5.23305 Z36 -4.05731 -0.00000 0.00512 -0.00068 0.00425 -4.05306 X37 7.81486 0.00000 0.00028 0.00105 0.00113 7.81599 Y37 0.34001 -0.00000 -0.00184 -0.00001 -0.00164 0.33837 Z37 -1.90712 -0.00000 0.00042 0.00104 0.00125 -1.90587 X38 10.59089 -0.00001 0.00029 0.00073 0.00084 10.59174 Y38 -0.49212 -0.00001 -0.00068 -0.00050 -0.00090 -0.49301 Z38 -1.59259 0.00000 0.00349 0.00224 0.00550 -1.58709 X39 11.73224 0.00000 0.00103 0.00165 0.00247 11.73470 Y39 0.57058 0.00000 -0.00173 -0.00020 -0.00162 0.56895 Z39 -2.98142 -0.00000 0.00330 0.00323 0.00627 -2.97515 X40 10.87680 -0.00000 0.00133 0.00061 0.00180 10.87860 Y40 -2.51799 0.00000 -0.00094 -0.00040 -0.00106 -2.51905 Z40 -1.96295 0.00000 0.00590 0.00170 0.00737 -1.95558 X41 11.34674 -0.00000 -0.00142 -0.00021 -0.00180 11.34493 Y41 -0.05627 0.00000 0.00164 -0.00131 0.00065 -0.05562 Z41 0.29291 0.00000 0.00364 0.00280 0.00620 0.29911 X42 7.55832 0.00000 -0.00082 0.00098 -0.00009 7.55822 Y42 3.18250 -0.00001 -0.00138 -0.00020 -0.00137 3.18112 Z42 -1.25632 -0.00000 -0.00218 0.00176 -0.00064 -1.25696 X43 9.01256 0.00001 0.00012 0.00211 0.00193 9.01449 Y43 4.18801 0.00000 -0.00209 -0.00003 -0.00188 4.18614 Z43 -2.36753 -0.00000 -0.00161 0.00341 0.00155 -2.36598 X44 7.84516 -0.00000 -0.00282 -0.00079 -0.00386 7.84130 Y44 3.65080 0.00000 0.00031 -0.00093 -0.00039 3.65041 Z44 0.73926 0.00000 -0.00228 0.00217 -0.00034 0.73892 X45 5.68949 -0.00000 -0.00033 0.00159 0.00097 5.69046 Y45 3.88977 -0.00001 -0.00214 0.00018 -0.00179 3.88798 Z45 -1.83299 -0.00001 -0.00460 0.00027 -0.00453 -1.83752 X46 7.12513 -0.00000 0.00269 0.00249 0.00495 7.13008 Y46 0.19037 -0.00001 -0.00433 0.00109 -0.00306 0.18731 Z46 -4.74468 -0.00001 -0.00003 0.00064 0.00041 -4.74428 X47 8.23593 -0.00000 0.00279 0.00336 0.00587 8.24180 Y47 1.65684 -0.00001 -0.00455 0.00115 -0.00320 1.65364 Z47 -5.72955 0.00000 -0.00024 0.00173 0.00127 -5.72828 X48 5.10332 0.00001 0.00277 0.00278 0.00530 5.10863 Y48 0.59948 -0.00001 -0.00554 0.00175 -0.00366 0.59582 Z48 -5.05776 0.00000 -0.00204 -0.00023 -0.00245 -5.06021 X49 7.60558 -0.00000 0.00426 0.00243 0.00649 7.61207 Y49 -1.63627 0.00001 -0.00472 0.00131 -0.00322 -1.63949 Z49 -5.60432 0.00000 0.00173 0.00022 0.00175 -5.60257 X50 -5.56978 0.00002 0.00198 0.00129 0.00322 -5.56656 Y50 -3.39596 0.00002 -0.00188 0.00161 -0.00034 -3.39630 Z50 3.13744 -0.00000 -0.00171 0.00066 -0.00107 3.13636 X51 -2.95689 0.00002 0.00258 0.00153 0.00409 -2.95280 Y51 -4.55667 -0.00000 -0.00307 0.00220 -0.00087 -4.55754 Z51 3.75712 -0.00002 -0.00646 0.00053 -0.00598 3.75114 X52 -3.06537 0.00001 0.00662 0.00322 0.00986 -3.05551 Y52 -5.31075 0.00000 -0.00122 0.00541 0.00419 -5.30656 Z52 5.70050 -0.00002 -0.00557 0.00179 -0.00383 5.69667 X53 -1.46132 -0.00003 0.00347 0.00171 0.00513 -1.45619 Y53 -3.10350 -0.00003 -0.00431 0.00158 -0.00270 -3.10620 Z53 3.70152 -0.00001 -0.01136 -0.00324 -0.01468 3.68684 X54 -2.41989 -0.00002 -0.00170 -0.00008 -0.00179 -2.42167 Y54 -6.12349 0.00002 -0.00475 0.00008 -0.00467 -6.12816 Z54 2.51312 0.00002 -0.00607 0.00276 -0.00335 2.50977 X55 -7.60899 -0.00004 0.00228 0.00169 0.00397 -7.60502 Y55 -5.47267 -0.00003 -0.00225 0.00135 -0.00102 -5.47369 Z55 3.28232 0.00000 -0.00232 0.00246 0.00014 3.28246 X56 -7.66210 -0.00001 0.00615 0.00253 0.00871 -7.65339 Y56 -6.17541 0.00001 -0.00649 0.00229 -0.00432 -6.17973 Z56 5.24855 -0.00005 -0.00382 0.00273 -0.00107 5.24747 X57 -7.18902 -0.00001 0.00012 0.00157 0.00171 -7.18731 Y57 -7.09526 0.00004 0.00045 0.00089 0.00123 -7.09404 Z57 2.05495 0.00003 -0.00649 0.00318 -0.00329 2.05166 X58 -9.50921 0.00005 0.00136 0.00145 0.00279 -9.50642 Y58 -4.76994 -0.00002 -0.00152 0.00064 -0.00105 -4.77099 Z58 2.81489 0.00002 0.00294 0.00287 0.00584 2.82073 X59 -6.07047 0.00001 0.00484 0.00143 0.00620 -6.06427 Y59 -1.46943 -0.00001 -0.00547 0.00298 -0.00257 -1.47200 Z59 5.27845 0.00003 0.00213 -0.00054 0.00156 5.28001 X60 -5.71477 -0.00002 0.00377 0.00122 0.00496 -5.70981 Y60 -2.43700 0.00001 -0.00968 0.00415 -0.00559 -2.44259 Z60 7.09160 -0.00003 0.00003 0.00000 0.00000 7.09160 X61 -8.03561 0.00001 0.00589 0.00163 0.00743 -8.02819 Y61 -0.80433 -0.00000 -0.00257 0.00325 0.00056 -0.80378 Z61 5.30615 0.00001 0.00415 -0.00089 0.00324 5.30940 X62 -4.78556 -0.00001 0.00744 0.00151 0.00884 -4.77672 Y62 0.17046 -0.00006 -0.00728 0.00266 -0.00466 0.16580 Z62 5.15366 0.00003 0.00519 -0.00143 0.00370 5.15736 X63 -5.56932 -0.00000 -0.00139 0.00000 -0.00150 -5.57082 Y63 -3.86639 -0.00001 0.00413 -0.00080 0.00322 -3.86316 Z63 -2.73593 0.00000 -0.00163 0.00066 -0.00099 -2.73693 X64 -8.20156 -0.00002 -0.00163 0.00014 -0.00159 -8.20315 Y64 -4.94540 0.00001 0.00438 -0.00188 0.00233 -4.94308 Z64 -3.36100 -0.00000 -0.00122 0.00195 0.00075 -3.36025 X65 -7.95202 -0.00000 -0.00236 0.00014 -0.00230 -7.95432 Y65 -6.41452 0.00001 0.00626 -0.00257 0.00352 -6.41100 Z65 -4.82423 0.00000 -0.00322 0.00265 -0.00055 -4.82478 X66 -9.48697 0.00001 -0.00269 -0.00051 -0.00335 -9.49031 Y66 -3.51055 -0.00001 0.00495 -0.00267 0.00208 -3.50847 Z66 -4.13964 0.00001 0.00170 0.00160 0.00332 -4.13632 X67 -9.12015 -0.00000 -0.00015 0.00088 0.00067 -9.11947 Y67 -5.83882 0.00000 0.00209 -0.00129 0.00061 -5.83821 Z67 -1.72272 -0.00000 -0.00166 0.00271 0.00108 -1.72164 X68 -4.46217 0.00002 -0.00236 -0.00095 -0.00348 -4.46565 Y68 -2.57801 0.00005 0.00690 -0.00156 0.00525 -2.57276 Z68 -5.12384 -0.00007 -0.00057 -0.00022 -0.00083 -5.12467 X69 -4.35565 -0.00000 -0.01044 0.00008 -0.01051 -4.36616 Y69 -4.04226 0.00008 0.01059 -0.00224 0.00825 -4.03402 Z69 -6.60858 0.00006 -0.00459 0.00081 -0.00382 -6.61240 X70 -2.54006 -0.00008 0.00080 -0.00162 -0.00100 -2.54106 Y70 -1.86753 -0.00002 -0.00091 0.00007 -0.00088 -1.86841 Z70 -4.76457 -0.00003 -0.00246 -0.00090 -0.00344 -4.76800 X71 -5.60959 0.00007 0.00208 -0.00201 -0.00014 -5.60973 Y71 -1.02144 -0.00009 0.01311 -0.00308 0.00991 -1.01153 Z71 -5.86348 0.00004 0.00610 -0.00116 0.00490 -5.85858 X72 -3.76101 -0.00002 -0.00073 0.00083 0.00005 -3.76096 Y72 -6.10079 0.00000 0.00373 0.00013 0.00379 -6.09700 Z72 -2.19788 -0.00000 -0.00549 0.00143 -0.00410 -2.20198 X73 -3.55899 0.00000 0.00027 0.00126 0.00148 -3.55751 Y73 -7.18657 0.00000 0.00750 -0.00062 0.00682 -7.17975 Z73 -3.96906 -0.00000 -0.00771 0.00192 -0.00581 -3.97487 X74 -4.47633 -0.00000 -0.00084 0.00131 0.00046 -4.47588 Y74 -7.40102 0.00001 0.00046 0.00059 0.00098 -7.40004 Z74 -0.74700 -0.00002 -0.00849 0.00205 -0.00646 -0.75346 X75 -1.87341 0.00000 -0.00103 0.00053 -0.00057 -1.87398 Y75 -5.41896 0.00000 0.00317 0.00119 0.00435 -5.41462 Z75 -1.64858 0.00000 -0.00349 0.00113 -0.00242 -1.65100 X76 -8.12729 0.00001 -0.00204 0.00032 -0.00191 -8.12919 Y76 0.74481 -0.00001 0.00044 -0.00001 0.00028 0.74509 Z76 -0.12186 -0.00003 0.00332 -0.00007 0.00324 -0.11863 X77 -7.59861 0.00017 -0.00037 0.00079 0.00019 -7.59842 Y77 3.03978 0.00043 0.00127 0.00022 0.00136 3.04114 Z77 1.62860 0.00027 0.00110 -0.00012 0.00094 1.62954 X78 -8.76172 0.00038 -0.02004 0.01024 -0.01007 -8.77179 Y78 4.62934 -0.00041 -0.00772 0.00349 -0.00440 4.62495 Z78 0.93474 0.00022 0.01582 -0.00570 0.01009 0.94483 X79 -5.60402 -0.00067 -0.00631 0.00197 -0.00458 -5.60860 Y79 3.62511 -0.00014 0.01597 -0.00638 0.00950 3.63462 Z79 1.57784 0.00009 -0.02153 0.00904 -0.01255 1.56528 X80 -8.14882 0.00013 0.02515 -0.00913 0.01582 -8.13299 Y80 2.69760 0.00019 -0.00342 0.00354 -0.00001 2.69759 Z80 3.59819 -0.00059 0.00633 -0.00314 0.00316 3.60135 X81 -10.77817 0.00001 -0.00001 0.00049 0.00031 -10.77786 Y81 -0.29076 -0.00001 -0.00164 -0.00011 -0.00196 -0.29272 Z81 0.50602 0.00001 0.00836 0.00056 0.00894 0.51496 X82 -12.15402 -0.00001 -0.00254 0.00035 -0.00240 -12.15641 Y82 1.23224 0.00001 -0.00414 0.00008 -0.00431 1.22793 Z82 0.11662 0.00000 0.00746 0.00165 0.00914 0.12576 X83 -10.97337 0.00001 0.00328 0.00120 0.00436 -10.96901 Y83 -0.79339 0.00001 0.00149 -0.00084 0.00044 -0.79295 Z83 2.51319 0.00000 0.00946 0.00043 0.00991 2.52310 X84 -11.31804 0.00000 0.00067 0.00007 0.00061 -11.31744 Y84 -1.93403 -0.00002 -0.00443 0.00030 -0.00437 -1.93840 Z84 -0.64475 0.00000 0.01195 0.00013 0.01211 -0.63264 X85 -8.17296 -0.00002 -0.00765 -0.00042 -0.00832 -8.18128 Y85 1.81597 -0.00001 0.00222 -0.00127 0.00078 1.81675 Z85 -2.84378 0.00001 0.00417 -0.00050 0.00365 -2.84013 X86 -9.48606 -0.00001 -0.00958 -0.00097 -0.01084 -9.49690 Y86 3.43539 0.00001 0.00076 -0.00173 -0.00117 3.43422 Z86 -2.86849 0.00001 0.00786 -0.00110 0.00674 -2.86175 X87 -8.86364 -0.00002 -0.00789 -0.00033 -0.00845 -8.87209 Y87 0.43781 0.00000 0.00297 -0.00227 0.00051 0.43832 Z87 -4.23328 0.00000 0.00354 0.00043 0.00397 -4.22931 X88 -6.28883 0.00001 -0.00932 -0.00069 -0.01028 -6.29912 Y88 2.49686 0.00000 0.00541 -0.00110 0.00418 2.50105 Z88 -3.42865 0.00000 0.00248 -0.00124 0.00119 -3.42746 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.015823 0.001800 NO RMS Displacement 0.004525 0.001200 NO Predicted change in Energy=-2.588402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000308 0.940371 -0.013412 2 16 0 0.132241 2.102050 -2.187017 3 16 0 -1.122566 3.292697 -1.112246 4 16 0 0.050949 4.588388 -0.012194 5 16 0 1.158537 3.240185 1.101818 6 16 0 -0.160186 2.103834 2.155821 7 15 0 2.875646 -0.853349 -0.026108 8 15 0 -2.875870 -0.853736 0.027848 9 7 0 1.513619 -0.057128 0.045644 10 7 0 -1.501441 -0.080490 -0.067602 11 6 0 3.485671 -1.096087 1.750589 12 6 0 4.008328 0.261163 2.281714 13 1 0 4.207343 0.136758 3.360531 14 1 0 3.245781 1.051324 2.164971 15 1 0 4.944901 0.583851 1.808204 16 6 0 4.590634 -2.155632 1.934847 17 1 0 4.938105 -2.099384 2.982320 18 1 0 5.462376 -1.987157 1.285711 19 1 0 4.223976 -3.178668 1.767477 20 6 0 2.293551 -1.435678 2.682779 21 1 0 2.692691 -1.457575 3.712761 22 1 0 1.827629 -2.408616 2.489416 23 1 0 1.519569 -0.653731 2.628588 24 6 0 2.573839 -2.526570 -0.869588 25 6 0 1.766138 -3.399425 0.118581 26 1 0 1.396340 -4.283651 -0.430040 27 1 0 0.896364 -2.848823 0.510585 28 1 0 2.373566 -3.761306 0.959142 29 6 0 1.654131 -2.327098 -2.104700 30 1 0 1.198488 -3.304907 -2.344196 31 1 0 2.196304 -1.993055 -2.996669 32 1 0 0.840454 -1.614433 -1.892523 33 6 0 3.825598 -3.315919 -1.300763 34 1 0 3.487088 -4.301085 -1.670886 35 1 0 4.526301 -3.495921 -0.471833 36 1 0 4.371508 -2.829573 -2.121569 37 6 0 4.131800 0.137704 -1.033379 38 6 0 5.599673 -0.303906 -0.860479 39 1 0 6.204668 0.244079 -1.605365 40 1 0 5.747825 -1.379555 -1.038151 41 1 0 6.001028 -0.057318 0.132906 42 6 0 4.000660 1.647867 -0.714456 43 1 0 4.771665 2.167635 -1.311547 44 1 0 4.153412 1.913045 0.337190 45 1 0 3.012782 2.019845 -1.025763 46 6 0 3.765459 0.034237 -2.533142 47 1 0 4.355015 0.799731 -3.067717 48 1 0 2.696064 0.250905 -2.701673 49 1 0 4.016643 -0.940567 -2.971917 50 6 0 -2.950303 -1.772880 1.681361 51 6 0 -1.568349 -2.386184 2.013917 52 1 0 -1.621748 -2.765430 3.049921 53 1 0 -0.774131 -1.621255 1.965672 54 1 0 -1.291173 -3.228846 1.370173 55 6 0 -4.032164 -2.867465 1.778908 56 1 0 -4.056720 -3.223887 2.824791 57 1 0 -3.815074 -3.736163 1.141314 58 1 0 -5.037720 -2.496598 1.530547 59 6 0 -3.208232 -0.735303 2.799392 60 1 0 -3.020216 -1.233680 3.765964 61 1 0 -4.246383 -0.378309 2.811250 62 1 0 -2.524407 0.128118 2.718878 63 6 0 -2.959786 -2.070902 -1.422164 64 6 0 -4.355165 -2.643443 -1.739750 65 1 0 -4.227455 -3.433250 -2.502154 66 1 0 -5.034857 -1.889047 -2.161448 67 1 0 -4.839680 -3.101344 -0.863988 68 6 0 -2.375531 -1.410674 -2.697934 69 1 0 -2.326866 -2.196909 -3.472509 70 1 0 -1.355568 -1.038011 -2.517412 71 1 0 -2.979259 -0.589145 -3.098582 72 6 0 -2.005041 -3.251115 -1.121659 73 1 0 -1.901068 -3.839730 -2.050518 74 1 0 -2.383841 -3.926821 -0.343151 75 1 0 -1.004799 -2.888331 -0.838097 76 6 0 -4.303347 0.394221 -0.074091 77 6 0 -4.016873 1.623394 0.830352 78 1 0 -4.636012 2.457342 0.455568 79 1 0 -2.963034 1.933626 0.789051 80 1 0 -4.298127 1.459613 1.877204 81 6 0 -5.705911 -0.145101 0.273012 82 1 0 -6.433404 0.658329 0.055358 83 1 0 -5.805647 -0.392021 1.340082 84 1 0 -5.995342 -1.024930 -0.319309 85 6 0 -4.332201 0.937687 -1.523305 86 1 0 -5.025825 1.795436 -1.547385 87 1 0 -4.701497 0.197405 -2.245610 88 1 0 -3.335763 1.291604 -1.842042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113642 0.0744877 0.0600219 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.4910566132 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204671 LenP2D= 378989. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000346 0.000046 -0.000052 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 63811632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 4254 4131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 710. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3181 744. Error on total polarization charges = 0.02633 SCF Done: E(RMN15L) = -4579.02304594 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204671 LenP2D= 378989. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000002384 -0.000000264 -0.000002955 2 16 0.000006770 -0.000000867 0.000000479 3 16 0.000006742 0.000003160 -0.000003730 4 16 0.000007957 0.000002036 -0.000000776 5 16 0.000005292 -0.000000324 -0.000000548 6 16 -0.000003374 -0.000000430 -0.000000220 7 15 -0.000000058 -0.000002014 -0.000000228 8 15 -0.000000426 0.000003364 -0.000000890 9 7 0.000000084 0.000001877 0.000001457 10 7 -0.000002975 0.000000843 0.000000211 11 6 -0.000001657 -0.000004474 -0.000000650 12 6 -0.000001978 -0.000000785 0.000003597 13 1 -0.000003039 0.000002031 0.000000549 14 1 -0.000003981 0.000001208 0.000000041 15 1 0.000000492 0.000001264 -0.000001662 16 6 -0.000001918 0.000000002 0.000000658 17 1 -0.000000685 0.000002726 0.000005378 18 1 0.000005287 0.000001041 -0.000001039 19 1 -0.000001347 -0.000002218 0.000000561 20 6 -0.000003913 -0.000002983 0.000000713 21 1 -0.000001923 0.000001560 0.000000696 22 1 -0.000000259 -0.000000306 -0.000000169 23 1 -0.000004102 -0.000001540 0.000000436 24 6 0.000000103 -0.000000841 0.000001269 25 6 0.000003486 -0.000001843 0.000001278 26 1 -0.000000473 -0.000006434 -0.000003343 27 1 -0.000006164 0.000001846 0.000004132 28 1 0.000002014 -0.000001061 0.000000581 29 6 -0.000000717 -0.000005243 0.000000156 30 1 0.000001777 -0.000002561 0.000000033 31 1 0.000004237 -0.000002379 -0.000002360 32 1 -0.000002750 -0.000002605 -0.000000547 33 6 0.000003082 -0.000002101 0.000000916 34 1 0.000001249 -0.000004329 -0.000000317 35 1 0.000002476 0.000000485 0.000003919 36 1 0.000006024 0.000000033 -0.000001410 37 6 0.000000317 -0.000001015 0.000001302 38 6 0.000000229 -0.000001796 -0.000000255 39 1 0.000001845 -0.000000218 0.000000333 40 1 0.000000235 -0.000002535 0.000001293 41 1 0.000000288 0.000001564 0.000004751 42 6 0.000002130 -0.000004938 -0.000002108 43 1 0.000003608 -0.000000270 -0.000002579 44 1 -0.000000956 0.000002312 0.000007501 45 1 -0.000005123 0.000000239 -0.000002942 46 6 0.000000830 -0.000002161 -0.000001001 47 1 0.000001845 -0.000001865 -0.000000389 48 1 0.000001357 -0.000002965 -0.000000744 49 1 0.000001997 -0.000004148 -0.000001197 50 6 -0.000001506 -0.000003503 0.000003978 51 6 -0.000025991 0.000010639 0.000001525 52 1 -0.000007314 -0.000006867 0.000017452 53 1 0.000021904 0.000020150 -0.000004184 54 1 0.000010038 -0.000032123 -0.000030593 55 6 0.000000396 0.000004119 -0.000001434 56 1 -0.000000895 -0.000002326 0.000001298 57 1 -0.000000281 -0.000002803 -0.000007295 58 1 -0.000006728 0.000001684 -0.000001417 59 6 0.000004060 -0.000018801 -0.000004392 60 1 0.000000058 -0.000016034 0.000010438 61 1 -0.000017084 0.000007345 0.000001085 62 1 0.000016454 0.000010073 0.000004533 63 6 0.000000858 0.000000257 -0.000000754 64 6 -0.000002728 0.000005695 -0.000002438 65 1 -0.000002486 0.000005113 -0.000000030 66 1 0.000000969 0.000001909 0.000001178 67 1 -0.000002525 0.000003110 -0.000001764 68 6 -0.000001989 0.000001963 0.000007777 69 1 -0.000003334 -0.000003478 -0.000007649 70 1 0.000007587 0.000001564 0.000002202 71 1 -0.000005320 0.000010782 0.000000170 72 6 -0.000001311 0.000005606 -0.000005617 73 1 -0.000002167 0.000004029 -0.000001294 74 1 -0.000003602 -0.000001571 -0.000001833 75 1 -0.000003599 -0.000000471 -0.000004381 76 6 -0.000000432 0.000000730 -0.000005401 77 6 0.000016451 0.000029863 0.000009194 78 1 0.000040521 -0.000020723 -0.000009555 79 1 -0.000026291 -0.000016562 0.000037759 80 1 -0.000021504 0.000024520 -0.000043028 81 6 -0.000000421 0.000001534 0.000002857 82 1 0.000000418 -0.000001364 0.000001334 83 1 0.000001578 0.000003851 0.000004256 84 1 0.000001441 -0.000000868 0.000006217 85 6 -0.000003165 0.000000168 0.000001142 86 1 -0.000001735 0.000005541 0.000005876 87 1 -0.000004462 0.000006730 0.000002915 88 1 -0.000002184 0.000000442 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043028 RMS 0.000007896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 11 DE= -2.58D-06 DEPred=-2.59D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 5.7289D-01 2.2055D-01 Trust test= 9.98D-01 RLast= 7.35D-02 DXMaxT set to 3.41D-01 ITU= 1 0 1 0 -1 0 0 -1 1 1 0 Eigenvalues --- 0.00021 0.00025 0.00046 0.00053 0.00060 Eigenvalues --- 0.00071 0.00075 0.00100 0.00125 0.00127 Eigenvalues --- 0.00139 0.00169 0.00181 0.00190 0.00211 Eigenvalues --- 0.00212 0.00228 0.00273 0.00288 0.00297 Eigenvalues --- 0.00315 0.00326 0.00328 0.00338 0.00453 Eigenvalues --- 0.00459 0.00499 0.00553 0.00555 0.00572 Eigenvalues --- 0.00607 0.00620 0.00626 0.00637 0.00648 Eigenvalues --- 0.00660 0.00684 0.00695 0.00699 0.00721 Eigenvalues --- 0.00736 0.00793 0.00803 0.00813 0.00835 Eigenvalues --- 0.00843 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01095 0.01116 0.01210 Eigenvalues --- 0.01229 0.01339 0.01342 0.01360 0.01381 Eigenvalues --- 0.01463 0.01488 0.01506 0.01555 0.01678 Eigenvalues --- 0.01703 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05378 Eigenvalues --- 0.05460 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05890 0.05914 0.05934 Eigenvalues --- 0.05949 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10757 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11013 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11745 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16883 0.16956 0.16996 0.17105 0.17453 Eigenvalues --- 0.17496 0.18009 0.18047 0.18056 0.18092 Eigenvalues --- 0.18246 0.18356 0.18823 0.19977 0.20029 Eigenvalues --- 0.20058 0.20115 0.21553 0.21609 0.23235 Eigenvalues --- 0.26160 0.26300 0.26395 0.26488 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37321 0.37540 Eigenvalues --- 0.38106 0.38808 0.38937 0.39005 0.39195 Eigenvalues --- 0.39249 0.39301 0.40044 0.40172 0.40255 Eigenvalues --- 0.40291 0.46148 0.48034 0.48056 0.48382 Eigenvalues --- 0.48537 0.52493 0.62730 0.62876 0.62909 Eigenvalues --- 0.63007 0.63443 0.63513 0.65903 0.66130 Eigenvalues --- 0.66687 0.66955 0.67069 0.67108 0.69679 Eigenvalues --- 0.69684 0.69837 0.69857 0.70352 0.70444 Eigenvalues --- 0.77138 0.77217 0.77484 0.79864 0.80104 Eigenvalues --- 0.80374 0.80542 0.80734 0.80802 0.80915 Eigenvalues --- 0.81116 0.81263 0.81573 0.81803 0.81894 Eigenvalues --- 0.81933 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82553 0.82616 0.82835 0.83282 0.85520 Eigenvalues --- 0.85729 0.85852 0.86066 0.86225 0.86458 Eigenvalues --- 0.86930 0.87092 0.87343 0.87430 0.87714 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-1.79468512D-06 EMin= 2.07188423D-04 Quartic linear search produced a step of 0.01159. B after Tr= -0.000191 0.000037 -0.000489 Rot= 1.000000 0.000032 -0.000013 -0.000014 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00009 0.00000 0.00000 0.00013 -0.00011 -0.00002 Y1 1.79973 -0.00000 0.00001 0.00031 0.00036 1.80008 Z1 0.02993 -0.00000 -0.00005 -0.00294 -0.00360 0.02633 X2 0.25106 0.00001 0.00002 -0.00288 -0.00326 0.24780 Y2 4.06287 -0.00000 -0.00004 0.00144 0.00119 4.06407 Z2 -4.04047 0.00000 -0.00008 -0.00238 -0.00322 -4.04369 X3 -2.13118 0.00001 0.00003 -0.00344 -0.00383 -2.13501 Y3 6.27204 0.00000 0.00000 -0.00105 -0.00120 6.27084 Z3 -1.97775 -0.00000 -0.00011 -0.00012 -0.00107 -1.97882 X4 0.07471 0.00001 0.00003 -0.00371 -0.00411 0.07060 Y4 8.69277 0.00000 0.00002 0.00030 0.00036 8.69314 Z4 0.14558 -0.00000 -0.00013 -0.00126 -0.00243 0.14315 X5 2.17123 0.00001 0.00002 -0.00030 -0.00059 2.17064 Y5 6.11715 -0.00000 0.00003 0.00123 0.00150 6.11865 Z5 2.21302 -0.00000 -0.00009 -0.00349 -0.00452 2.20850 X6 -0.31826 -0.00000 0.00000 0.00243 0.00224 -0.31602 Y6 3.92982 -0.00000 0.00006 -0.00061 -0.00026 3.92957 Z6 4.16408 -0.00000 -0.00008 -0.00208 -0.00289 4.16119 X7 5.44407 -0.00000 -0.00001 0.00004 -0.00011 5.44395 Y7 -1.57262 -0.00000 -0.00001 -0.00016 0.00002 -1.57260 Z7 -0.03836 -0.00000 -0.00001 -0.00129 -0.00183 -0.04019 X8 -5.42485 -0.00000 -0.00001 0.00043 0.00028 -5.42458 Y8 -1.60789 0.00000 0.00002 -0.00002 -0.00011 -1.60799 Z8 0.04091 -0.00000 -0.00000 -0.00013 -0.00038 0.04053 X9 2.86535 0.00000 -0.00002 0.00036 0.00015 2.86551 Y9 -0.07820 0.00000 -0.00002 0.00065 0.00075 -0.07744 Z9 0.11654 0.00000 -0.00005 -0.00405 -0.00466 0.11189 X10 -2.83168 -0.00000 -0.00002 0.00038 0.00017 -2.83151 Y10 -0.13605 0.00000 0.00004 -0.00015 -0.00015 -0.13620 Z10 -0.11004 0.00000 -0.00003 -0.00200 -0.00244 -0.11248 X11 6.59141 -0.00000 -0.00006 -0.00381 -0.00391 6.58750 Y11 -2.08290 -0.00000 0.00000 -0.00051 -0.00008 -2.08298 Z11 3.31353 -0.00000 0.00001 0.00003 -0.00049 3.31304 X12 7.56919 -0.00000 -0.00008 -0.00502 -0.00520 7.56400 Y12 0.46808 -0.00000 0.00001 -0.00053 0.00001 0.46808 Z12 4.36123 0.00000 0.00001 0.00123 0.00053 4.36176 X13 7.94184 -0.00000 -0.00011 -0.00722 -0.00736 7.93448 Y13 0.20068 0.00000 0.00002 -0.00066 0.00003 0.20071 Z13 6.39655 0.00000 0.00002 0.00162 0.00093 6.39748 X14 6.12408 -0.00000 -0.00009 -0.00495 -0.00518 6.11890 Y14 1.96032 0.00000 0.00000 -0.00067 -0.00019 1.96013 Z14 4.16215 0.00000 -0.00001 -0.00020 -0.00099 4.16116 X15 9.33901 0.00000 -0.00007 -0.00415 -0.00435 9.33465 Y15 1.09783 0.00000 0.00002 -0.00032 0.00022 1.09805 Z15 3.48025 -0.00000 0.00004 0.00316 0.00240 3.48265 X16 8.68488 -0.00000 -0.00006 -0.00446 -0.00450 8.68039 Y16 -4.08428 0.00000 0.00001 -0.00077 -0.00025 -4.08452 Z16 3.63317 0.00000 0.00005 0.00258 0.00217 3.63535 X17 9.33715 -0.00000 -0.00009 -0.00712 -0.00714 9.33001 Y17 -4.00851 0.00000 0.00002 -0.00099 -0.00031 -4.00882 Z17 5.61545 0.00001 0.00006 0.00345 0.00304 5.61849 X18 10.33375 0.00001 -0.00004 -0.00279 -0.00285 10.33090 Y18 -3.74083 0.00000 0.00002 -0.00101 -0.00052 -3.74134 Z18 2.41531 -0.00000 0.00008 0.00479 0.00435 2.41966 X19 7.99856 -0.00000 -0.00004 -0.00435 -0.00432 7.99423 Y19 -6.01417 -0.00000 0.00001 -0.00065 -0.00016 -6.01433 Z19 3.28376 0.00000 0.00005 0.00162 0.00135 3.28511 X20 4.33702 -0.00000 -0.00008 -0.00579 -0.00585 4.33117 Y20 -2.76028 -0.00000 0.00000 -0.00042 0.00006 -2.76022 Z20 5.05964 0.00000 -0.00002 -0.00251 -0.00296 5.05668 X21 5.08744 -0.00000 -0.00011 -0.00801 -0.00805 5.07939 Y21 -2.83133 0.00000 0.00001 -0.00037 0.00026 -2.83108 Z21 7.00665 0.00000 -0.00001 -0.00171 -0.00216 7.00449 X22 3.46292 -0.00000 -0.00007 -0.00536 -0.00537 3.45755 Y22 -4.59528 -0.00000 0.00000 -0.00038 0.00005 -4.59522 Z22 4.66227 -0.00000 -0.00003 -0.00335 -0.00366 4.65861 X23 2.87010 -0.00000 -0.00008 -0.00554 -0.00565 2.86446 Y23 -1.28556 -0.00000 -0.00000 -0.00041 0.00003 -1.28553 Z23 4.97845 0.00000 -0.00004 -0.00416 -0.00469 4.97376 X24 4.88665 0.00000 0.00003 0.00117 0.00110 4.88775 Y24 -4.70966 -0.00000 -0.00002 0.00002 0.00007 -4.70959 Z24 -1.68517 0.00000 -0.00001 -0.00193 -0.00226 -1.68743 X25 3.36157 0.00000 0.00001 -0.00088 -0.00088 3.36069 Y25 -6.39416 -0.00000 -0.00003 0.00015 0.00027 -6.39389 Z25 0.15168 0.00000 -0.00002 -0.00354 -0.00373 0.14795 X26 2.66998 -0.00000 0.00005 -0.00066 -0.00060 2.66938 Y26 -8.04996 -0.00001 -0.00004 0.00059 0.00060 -8.04936 Z26 -0.91380 -0.00000 -0.00003 -0.00444 -0.00452 -0.91832 X27 1.71326 -0.00001 -0.00001 -0.00110 -0.00113 1.71213 Y27 -5.37095 0.00000 -0.00004 0.00065 0.00075 -5.37020 Z27 0.90601 0.00000 -0.00006 -0.00468 -0.00493 0.90108 X28 4.50829 0.00000 -0.00001 -0.00238 -0.00234 4.50596 Y28 -7.10053 -0.00000 -0.00001 -0.00056 -0.00029 -7.10082 Z28 1.73107 0.00000 -0.00000 -0.00274 -0.00290 1.72817 X29 3.15227 -0.00000 0.00006 0.00348 0.00337 3.15564 Y29 -4.29970 -0.00001 -0.00004 0.00022 0.00005 -4.29964 Z29 -4.01631 0.00000 -0.00003 -0.00359 -0.00392 -4.02023 X30 2.29781 0.00000 0.00006 0.00533 0.00526 2.30306 Y30 -6.14240 -0.00000 -0.00004 -0.00012 -0.00034 -6.14275 Z30 -4.50096 0.00000 -0.00003 -0.00545 -0.00563 -4.50659 X31 4.17832 0.00000 0.00009 0.00474 0.00459 4.18291 Y31 -3.63776 -0.00000 -0.00006 0.00185 0.00158 -3.63618 Z31 -5.68916 -0.00000 -0.00003 -0.00217 -0.00256 -5.69173 X32 1.60972 -0.00000 0.00006 0.00209 0.00194 1.61166 Y32 -2.96437 -0.00000 -0.00003 -0.00109 -0.00126 -2.96563 Z32 -3.59652 -0.00000 -0.00007 -0.00451 -0.00492 -3.60144 X33 7.25834 0.00000 0.00005 0.00191 0.00188 7.26021 Y33 -6.18057 -0.00000 -0.00001 -0.00022 -0.00014 -6.18072 Z33 -2.51941 0.00000 0.00003 0.00057 0.00032 -2.51909 X34 6.62577 0.00000 0.00006 0.00253 0.00255 6.62832 Y34 -8.03246 -0.00000 -0.00001 -0.00021 -0.00021 -8.03266 Z34 -3.25064 -0.00000 0.00003 -0.00001 -0.00013 -3.25076 X35 8.58032 0.00000 0.00002 0.00011 0.00010 8.58042 Y35 -6.54240 0.00000 -0.00000 -0.00024 -0.00002 -6.54242 Z35 -0.95599 0.00000 0.00006 0.00207 0.00184 -0.95416 X36 8.29030 0.00001 0.00007 0.00378 0.00370 8.29400 Y36 -5.23305 0.00000 -0.00001 -0.00040 -0.00040 -5.23346 Z36 -4.05306 -0.00000 0.00005 0.00169 0.00137 -4.05169 X37 7.81599 0.00000 0.00001 0.00252 0.00228 7.81827 Y37 0.33837 -0.00000 -0.00002 -0.00060 -0.00048 0.33789 Z37 -1.90587 0.00000 0.00001 0.00143 0.00074 -1.90514 X38 10.59174 0.00000 0.00001 0.00200 0.00179 10.59352 Y38 -0.49301 -0.00000 -0.00001 -0.00089 -0.00066 -0.49367 Z38 -1.58709 -0.00000 0.00006 0.00524 0.00458 -1.58252 X39 11.73470 0.00000 0.00003 0.00410 0.00385 11.73855 Y39 0.56895 -0.00000 -0.00002 -0.00106 -0.00089 0.56806 Z39 -2.97515 0.00000 0.00007 0.00685 0.00609 -2.96906 X40 10.87860 0.00000 0.00002 0.00218 0.00203 10.88063 Y40 -2.51905 -0.00000 -0.00001 -0.00095 -0.00074 -2.51979 Z40 -1.95558 0.00000 0.00009 0.00565 0.00512 -1.95046 X41 11.34493 0.00000 -0.00002 -0.00057 -0.00077 11.34416 Y41 -0.05562 0.00000 0.00001 -0.00104 -0.00066 -0.05628 Z41 0.29911 0.00000 0.00007 0.00630 0.00559 0.30470 X42 7.55822 0.00000 -0.00000 0.00167 0.00136 7.55958 Y42 3.18112 -0.00000 -0.00002 -0.00055 -0.00039 3.18073 Z42 -1.25696 -0.00000 -0.00001 0.00089 -0.00001 -1.25696 X43 9.01449 0.00000 0.00002 0.00365 0.00330 9.01780 Y43 4.18614 -0.00000 -0.00002 -0.00067 -0.00055 4.18559 Z43 -2.36598 -0.00000 0.00002 0.00337 0.00240 -2.36358 X44 7.84130 -0.00000 -0.00004 -0.00187 -0.00219 7.83911 Y44 3.65041 0.00000 -0.00000 -0.00049 -0.00018 3.65022 Z44 0.73892 0.00001 -0.00000 0.00138 0.00045 0.73937 X45 5.69046 -0.00001 0.00001 0.00265 0.00231 5.69277 Y45 3.88798 0.00000 -0.00002 -0.00053 -0.00047 3.88750 Z45 -1.83752 -0.00000 -0.00005 -0.00238 -0.00331 -1.84083 X46 7.13008 0.00000 0.00006 0.00632 0.00606 7.13614 Y46 0.18731 -0.00000 -0.00004 -0.00057 -0.00066 0.18665 Z46 -4.74428 -0.00000 0.00000 0.00052 -0.00016 -4.74443 X47 8.24180 0.00000 0.00007 0.00830 0.00798 8.24979 Y47 1.65364 -0.00000 -0.00004 -0.00108 -0.00121 1.65243 Z47 -5.72828 -0.00000 0.00001 0.00196 0.00117 -5.72711 X48 5.10863 0.00000 0.00006 0.00690 0.00662 5.11525 Y48 0.59582 -0.00000 -0.00004 0.00036 0.00018 0.59600 Z48 -5.06021 -0.00000 -0.00003 -0.00217 -0.00286 -5.06307 X49 7.61207 0.00000 0.00008 0.00666 0.00645 7.61851 Y49 -1.63949 -0.00000 -0.00004 -0.00081 -0.00095 -1.64044 Z49 -5.60257 -0.00000 0.00002 0.00123 0.00067 -5.60191 X50 -5.56656 -0.00000 0.00004 0.00269 0.00271 -5.56385 Y50 -3.39630 -0.00000 -0.00000 0.00063 0.00071 -3.39560 Z50 3.13636 0.00000 -0.00001 0.00015 0.00001 3.13637 X51 -2.95280 -0.00003 0.00005 0.00333 0.00342 -2.94938 Y51 -4.55754 0.00001 -0.00001 0.00136 0.00154 -4.55600 Z51 3.75114 0.00000 -0.00007 -0.00150 -0.00169 3.74945 X52 -3.05551 -0.00001 0.00011 0.00492 0.00514 -3.05037 Y52 -5.30656 -0.00001 0.00005 0.00168 0.00204 -5.30452 Z52 5.69667 0.00002 -0.00004 -0.00121 -0.00132 5.69534 X53 -1.45619 0.00002 0.00006 0.00287 0.00293 -1.45326 Y53 -3.10620 0.00002 -0.00003 0.00188 0.00207 -3.10413 Z53 3.68684 -0.00000 -0.00017 -0.00297 -0.00339 3.68345 X54 -2.42167 0.00001 -0.00002 0.00286 0.00288 -2.41879 Y54 -6.12816 -0.00003 -0.00005 0.00122 0.00129 -6.12687 Z54 2.50977 -0.00003 -0.00004 -0.00182 -0.00189 2.50787 X55 -7.60502 0.00000 0.00005 0.00335 0.00344 -7.60158 Y55 -5.47369 0.00000 -0.00001 0.00016 0.00017 -5.47352 Z55 3.28246 -0.00000 0.00000 0.00221 0.00227 3.28473 X56 -7.65339 -0.00000 0.00010 0.00473 0.00495 -7.64844 Y56 -6.17973 -0.00000 -0.00005 0.00096 0.00106 -6.17866 Z56 5.24747 0.00000 -0.00001 0.00257 0.00266 5.25013 X57 -7.18731 -0.00000 0.00002 0.00334 0.00342 -7.18389 Y57 -7.09404 -0.00000 0.00001 -0.00024 -0.00026 -7.09430 Z57 2.05166 -0.00001 -0.00004 0.00260 0.00271 2.05437 X58 -9.50642 -0.00001 0.00003 0.00279 0.00284 -9.50358 Y58 -4.77099 0.00000 -0.00001 -0.00078 -0.00084 -4.77183 Z58 2.82073 -0.00000 0.00007 0.00290 0.00303 2.82376 X59 -6.06427 0.00000 0.00007 0.00395 0.00401 -6.06026 Y59 -1.47200 -0.00002 -0.00003 0.00168 0.00185 -1.47016 Z59 5.28001 -0.00000 0.00002 -0.00044 -0.00066 5.27935 X60 -5.70981 0.00000 0.00006 0.00626 0.00638 -5.70344 Y60 -2.44259 -0.00002 -0.00006 0.00291 0.00318 -2.43941 Z60 7.09160 0.00001 0.00000 -0.00019 -0.00037 7.09123 X61 -8.02819 -0.00002 0.00009 0.00366 0.00372 -8.02447 Y61 -0.80378 0.00001 0.00001 0.00081 0.00097 -0.80281 Z61 5.30940 0.00000 0.00004 0.00112 0.00093 5.31032 X62 -4.77672 0.00002 0.00010 0.00296 0.00300 -4.77371 Y62 0.16580 0.00001 -0.00005 0.00236 0.00254 0.16834 Z62 5.15736 0.00000 0.00004 -0.00270 -0.00304 5.15432 X63 -5.57082 0.00000 -0.00002 -0.00127 -0.00144 -5.57226 Y63 -3.86316 0.00000 0.00004 0.00016 -0.00010 -3.86326 Z63 -2.73693 -0.00000 -0.00001 0.00001 -0.00010 -2.73703 X64 -8.20315 -0.00000 -0.00002 -0.00166 -0.00181 -8.20497 Y64 -4.94308 0.00001 0.00003 -0.00012 -0.00050 -4.94358 Z64 -3.36025 -0.00000 0.00001 0.00216 0.00221 -3.35805 X65 -7.95432 -0.00000 -0.00003 -0.00271 -0.00287 -7.95719 Y65 -6.41100 0.00001 0.00004 -0.00056 -0.00101 -6.41201 Z65 -4.82478 -0.00000 -0.00001 0.00243 0.00255 -4.82224 X66 -9.49031 0.00000 -0.00004 -0.00230 -0.00254 -9.49286 Y66 -3.50847 0.00000 0.00002 -0.00041 -0.00088 -3.50935 Z66 -4.13632 0.00000 0.00004 0.00269 0.00271 -4.13361 X67 -9.11947 -0.00000 0.00001 -0.00039 -0.00045 -9.11993 Y67 -5.83821 0.00000 0.00001 0.00038 0.00006 -5.83815 Z67 -1.72164 -0.00000 0.00001 0.00317 0.00330 -1.71835 X68 -4.46565 -0.00000 -0.00004 -0.00288 -0.00317 -4.46882 Y68 -2.57276 0.00000 0.00006 0.00028 -0.00008 -2.57284 Z68 -5.12467 0.00001 -0.00001 -0.00068 -0.00090 -5.12557 X69 -4.36616 -0.00000 -0.00012 -0.00560 -0.00597 -4.37213 Y69 -4.03402 -0.00000 0.00010 0.00080 0.00039 -4.03362 Z69 -6.61240 -0.00001 -0.00004 -0.00136 -0.00152 -6.61392 X70 -2.54106 0.00001 -0.00001 -0.00192 -0.00219 -2.54325 Y70 -1.86841 0.00000 -0.00001 -0.00152 -0.00187 -1.87027 Z70 -4.76800 0.00000 -0.00004 -0.00229 -0.00263 -4.77064 X71 -5.60973 -0.00001 -0.00000 -0.00222 -0.00253 -5.61226 Y71 -1.01153 0.00001 0.00011 0.00160 0.00122 -1.01031 Z71 -5.85858 0.00000 0.00006 0.00115 0.00092 -5.85766 X72 -3.76096 -0.00000 0.00000 -0.00062 -0.00070 -3.76166 Y72 -6.09700 0.00001 0.00004 0.00034 0.00017 -6.09683 Z72 -2.20198 -0.00001 -0.00005 -0.00146 -0.00151 -2.20349 X73 -3.55751 -0.00000 0.00002 -0.00221 -0.00228 -3.55979 Y73 -7.17975 0.00000 0.00008 0.00029 0.00005 -7.17970 Z73 -3.97487 -0.00000 -0.00007 -0.00160 -0.00161 -3.97648 X74 -4.47588 -0.00000 0.00001 0.00087 0.00087 -4.47500 Y74 -7.40004 -0.00000 0.00001 0.00035 0.00022 -7.39982 Z74 -0.75346 -0.00000 -0.00007 -0.00069 -0.00067 -0.75413 X75 -1.87398 -0.00000 -0.00001 -0.00016 -0.00025 -1.87422 Y75 -5.41462 -0.00000 0.00005 0.00060 0.00053 -5.41409 Z75 -1.65100 -0.00000 -0.00003 -0.00336 -0.00348 -1.65448 X76 -8.12919 -0.00000 -0.00002 0.00003 -0.00021 -8.12940 Y76 0.74509 0.00000 0.00000 -0.00004 -0.00024 0.74485 Z76 -0.11863 -0.00001 0.00004 0.00238 0.00209 -0.11653 X77 -7.59842 0.00002 0.00000 0.00135 0.00111 -7.59731 Y77 3.04114 0.00003 0.00002 -0.00074 -0.00080 3.04034 Z77 1.62954 0.00001 0.00001 0.00339 0.00291 1.63246 X78 -8.77179 0.00004 -0.00012 0.01407 0.01365 -8.75814 Y78 4.62495 -0.00002 -0.00005 0.00552 0.00532 4.63026 Z78 0.94483 -0.00001 0.00012 -0.00512 -0.00555 0.93927 X79 -5.60860 -0.00003 -0.00005 0.00538 0.00508 -5.60352 Y79 3.63462 -0.00002 0.00011 -0.01084 -0.01075 3.62386 Z79 1.56528 0.00004 -0.00015 0.01644 0.01572 1.58101 X80 -8.13299 -0.00002 0.00018 -0.01365 -0.01364 -8.14664 Y80 2.69759 0.00002 -0.00000 0.00238 0.00241 2.70001 Z80 3.60135 -0.00004 0.00004 0.00050 0.00008 3.60143 X81 -10.77786 -0.00000 0.00000 0.00047 0.00031 -10.77755 Y81 -0.29272 0.00000 -0.00002 -0.00040 -0.00066 -0.29338 Z81 0.51496 0.00000 0.00010 0.00389 0.00380 0.51876 X82 -12.15641 0.00000 -0.00003 0.00036 0.00011 -12.15631 Y82 1.22793 -0.00000 -0.00005 0.00041 0.00006 1.22799 Z82 0.12576 0.00000 0.00011 0.00744 0.00729 0.13305 X83 -10.96901 0.00000 0.00005 0.00245 0.00240 -10.96661 Y83 -0.79295 0.00000 0.00001 -0.00305 -0.00316 -0.79611 Z83 2.52310 0.00000 0.00011 0.00341 0.00337 2.52647 X84 -11.31744 0.00000 0.00001 -0.00105 -0.00120 -11.31863 Y84 -1.93840 -0.00000 -0.00005 0.00125 0.00087 -1.93753 Z84 -0.63264 0.00001 0.00014 0.00222 0.00229 -0.63035 X85 -8.18128 -0.00000 -0.00010 -0.00227 -0.00268 -8.18396 Y85 1.81675 0.00000 0.00001 -0.00008 -0.00044 1.81631 Z85 -2.84013 0.00000 0.00004 0.00242 0.00207 -2.83805 X86 -9.49690 -0.00000 -0.00013 -0.00395 -0.00443 -9.50133 Y86 3.43422 0.00001 -0.00001 -0.00147 -0.00189 3.43233 Z86 -2.86175 0.00001 0.00008 0.00300 0.00261 -2.85914 X87 -8.87209 -0.00000 -0.00010 -0.00158 -0.00199 -8.87408 Y87 0.43832 0.00001 0.00001 -0.00081 -0.00128 0.43703 Z87 -4.22931 0.00000 0.00005 0.00283 0.00259 -4.22673 X88 -6.29912 -0.00000 -0.00012 -0.00324 -0.00371 -6.30283 Y88 2.50105 0.00000 0.00005 0.00174 0.00143 2.50248 Z88 -3.42746 -0.00000 0.00001 0.00144 0.00096 -3.42650 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.015725 0.001800 NO RMS Displacement 0.003219 0.001200 NO Predicted change in Energy=-8.431995D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000223 0.940492 -0.014603 2 16 0 0.130472 2.103121 -2.187742 3 16 0 -1.125045 3.291993 -1.111708 4 16 0 0.047883 4.588541 -0.011971 5 16 0 1.157521 3.240938 1.100763 6 16 0 -0.159560 2.103129 2.155238 7 15 0 2.875988 -0.852705 -0.026402 8 15 0 -2.875325 -0.854526 0.027638 9 7 0 1.513905 -0.056460 0.043856 10 7 0 -1.501127 -0.080974 -0.068572 11 6 0 3.483853 -1.095714 1.751029 12 6 0 4.005445 0.261600 2.283046 13 1 0 4.203217 0.137029 3.362075 14 1 0 3.242731 1.051487 2.165581 15 1 0 4.942446 0.584739 1.810703 16 6 0 4.588736 -2.155102 1.936601 17 1 0 4.934674 -2.099019 2.984588 18 1 0 5.461391 -1.986408 1.288758 19 1 0 4.222432 -3.178153 1.768533 20 6 0 2.290673 -1.435733 2.681699 21 1 0 2.688535 -1.457644 3.712143 22 1 0 1.825258 -2.408753 2.487696 23 1 0 1.516618 -0.653992 2.626666 24 6 0 2.575320 -2.525795 -0.870506 25 6 0 1.766663 -3.398959 0.116598 26 1 0 1.397288 -4.282984 -0.432675 27 1 0 0.896579 -2.848402 0.507981 28 1 0 2.373305 -3.761164 0.957600 29 6 0 1.656912 -2.326303 -2.106567 30 1 0 1.202525 -3.304396 -2.347232 31 1 0 2.199762 -1.991118 -2.997697 32 1 0 0.842283 -1.614577 -1.894852 33 6 0 3.827732 -3.314847 -1.300340 34 1 0 3.489855 -4.300051 -1.670949 35 1 0 4.527443 -3.494782 -0.470560 36 1 0 4.374592 -2.828324 -2.120417 37 6 0 4.133297 0.138615 -1.031952 38 6 0 5.600996 -0.302744 -0.856939 39 1 0 6.207040 0.245431 -1.600832 40 1 0 5.749552 -1.378357 -1.034536 41 1 0 6.000821 -0.056261 0.137087 42 6 0 4.001270 1.648722 -0.713113 43 1 0 4.773256 2.168737 -1.308726 44 1 0 4.151957 1.913828 0.338852 45 1 0 3.013841 2.020459 -1.026207 46 6 0 3.769157 0.035274 -2.532255 47 1 0 4.359612 0.800743 -3.065894 48 1 0 2.700025 0.252147 -2.702305 49 1 0 4.020830 -0.939522 -2.970773 50 6 0 -2.948446 -1.773612 1.681138 51 6 0 -1.566014 -2.386234 2.012819 52 1 0 -1.618535 -2.765451 3.048926 53 1 0 -0.772233 -1.620837 1.963931 54 1 0 -1.288844 -3.228826 1.368823 55 6 0 -4.029671 -2.868739 1.779520 56 1 0 -4.053466 -3.224920 2.825524 57 1 0 -3.812311 -3.737474 1.142004 58 1 0 -5.035607 -2.498587 1.531532 59 6 0 -3.206068 -0.735740 2.798999 60 1 0 -3.016792 -1.233580 3.765624 61 1 0 -4.244458 -0.379448 2.811656 62 1 0 -2.522972 0.128206 2.717488 63 6 0 -2.959688 -2.071391 -1.422499 64 6 0 -4.355089 -2.644385 -1.739149 65 1 0 -4.227660 -3.434263 -2.501522 66 1 0 -5.035295 -1.890254 -2.160493 67 1 0 -4.838878 -3.102288 -0.862971 68 6 0 -2.376357 -1.410742 -2.698476 69 1 0 -2.328891 -2.196551 -3.473547 70 1 0 -1.355988 -1.038839 -2.518657 71 1 0 -2.979888 -0.588568 -3.098066 72 6 0 -2.004306 -3.251309 -1.122884 73 1 0 -1.900922 -3.839762 -2.051906 74 1 0 -2.382208 -3.927243 -0.344123 75 1 0 -1.003947 -2.888178 -0.840171 76 6 0 -4.303341 0.393068 -0.072892 77 6 0 -4.016566 1.621821 0.832286 78 1 0 -4.629225 2.458848 0.453062 79 1 0 -2.960699 1.927150 0.798037 80 1 0 -4.305713 1.459446 1.877559 81 6 0 -5.705545 -0.146871 0.274834 82 1 0 -6.433302 0.656843 0.059109 83 1 0 -5.804244 -0.395375 1.341628 84 1 0 -5.995492 -1.025842 -0.318522 85 6 0 -4.333460 0.936733 -1.522001 86 1 0 -5.028215 1.793563 -1.545678 87 1 0 -4.702130 0.196078 -2.244229 88 1 0 -3.337611 1.291938 -1.841144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113656 0.0744914 0.0600235 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.5648589878 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204679 LenP2D= 379004. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000047 0.000027 -0.000150 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 63894675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3911 2511. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2468 33. Error on total polarization charges = 0.02633 SCF Done: E(RMN15L) = -4579.02304675 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204679 LenP2D= 379004. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000005398 -0.000000795 -0.000003241 2 16 -0.000002255 0.000002760 0.000008210 3 16 0.000014370 0.000001537 -0.000003046 4 16 0.000007483 -0.000009227 0.000001506 5 16 -0.000002635 0.000000862 -0.000003534 6 16 -0.000001675 0.000000536 -0.000005292 7 15 -0.000001672 -0.000002915 -0.000000117 8 15 -0.000003470 0.000000320 -0.000002009 9 7 -0.000004368 -0.000000063 0.000003327 10 7 -0.000003447 0.000004198 0.000002188 11 6 -0.000002219 -0.000006052 -0.000000131 12 6 0.000002059 -0.000000258 0.000005052 13 1 0.000000038 0.000002899 0.000000106 14 1 -0.000002290 0.000003552 -0.000000532 15 1 0.000001338 0.000001455 -0.000001231 16 6 0.000000871 -0.000000967 -0.000002669 17 1 0.000002609 0.000003890 0.000006855 18 1 0.000006780 0.000000654 -0.000001509 19 1 0.000000494 -0.000002169 -0.000001097 20 6 0.000012079 0.000000739 -0.000008603 21 1 0.000010206 0.000002607 0.000017481 22 1 -0.000005529 -0.000019035 -0.000005762 23 1 -0.000018233 0.000015615 0.000000298 24 6 0.000000594 -0.000000867 0.000002729 25 6 -0.000002627 -0.000003416 0.000002573 26 1 0.000005645 0.000003849 0.000004257 27 1 0.000004726 -0.000006536 -0.000000828 28 1 -0.000001156 0.000001147 -0.000001046 29 6 0.000004065 0.000001224 -0.000000319 30 1 -0.000005871 -0.000010363 -0.000001200 31 1 0.000002576 -0.000003574 0.000000536 32 1 -0.000004796 0.000003055 0.000002340 33 6 0.000002106 -0.000001661 -0.000003058 34 1 0.000002100 -0.000001589 0.000000006 35 1 0.000004153 0.000000301 0.000005153 36 1 0.000001015 -0.000002381 0.000001465 37 6 0.000000246 -0.000000927 0.000001232 38 6 0.000000866 -0.000001470 -0.000002478 39 1 -0.000000570 -0.000000767 0.000000459 40 1 0.000000043 0.000000791 -0.000000331 41 1 0.000001022 0.000002023 0.000002897 42 6 0.000002746 -0.000003450 -0.000002567 43 1 0.000000443 -0.000000871 -0.000001643 44 1 -0.000000515 0.000002867 0.000006615 45 1 -0.000003674 0.000001580 0.000000775 46 6 -0.000000866 -0.000001979 -0.000003878 47 1 -0.000002907 -0.000004797 0.000001542 48 1 0.000003435 -0.000003692 -0.000000394 49 1 -0.000000515 -0.000000653 -0.000000802 50 6 -0.000002044 0.000001027 -0.000000034 51 6 0.000007356 -0.000001572 -0.000004905 52 1 -0.000000365 -0.000001357 -0.000007462 53 1 -0.000011667 -0.000015724 -0.000000991 54 1 -0.000007760 0.000006273 0.000007266 55 6 -0.000008478 -0.000002170 -0.000004860 56 1 -0.000003504 -0.000000082 -0.000009979 57 1 -0.000007013 0.000009380 0.000003856 58 1 0.000009726 -0.000003133 0.000002918 59 6 0.000004785 -0.000008015 -0.000000179 60 1 -0.000003501 -0.000007675 0.000001080 61 1 -0.000005748 0.000003037 0.000001193 62 1 0.000002105 -0.000011465 0.000009594 63 6 0.000000227 0.000000480 -0.000001175 64 6 -0.000005271 0.000005102 -0.000002769 65 1 -0.000002998 0.000004814 -0.000000043 66 1 0.000002126 0.000001732 0.000001212 67 1 -0.000001219 0.000004756 -0.000006669 68 6 -0.000004487 -0.000001854 0.000011379 69 1 -0.000003719 -0.000008332 -0.000010148 70 1 0.000014492 0.000001656 0.000003767 71 1 -0.000006186 0.000015083 -0.000000988 72 6 -0.000003825 0.000000579 -0.000001294 73 1 -0.000002555 -0.000000116 -0.000003262 74 1 -0.000002191 0.000001682 -0.000003970 75 1 -0.000000802 -0.000001626 -0.000001731 76 6 0.000003502 -0.000006415 -0.000010805 77 6 0.000070450 0.000151297 0.000090109 78 1 0.000131148 -0.000134673 0.000072216 79 1 -0.000230907 -0.000055924 0.000036213 80 1 0.000037245 0.000065890 -0.000195151 81 6 0.000001044 0.000000812 -0.000000638 82 1 0.000002100 0.000000208 -0.000000466 83 1 0.000001848 0.000005600 -0.000002044 84 1 0.000001483 0.000002666 0.000002877 85 6 0.000001690 0.000001827 0.000000445 86 1 0.000001125 0.000006864 0.000003882 87 1 -0.000002331 0.000002356 -0.000001055 88 1 -0.000004093 -0.000000976 0.000002332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230907 RMS 0.000026419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 11 12 DE= -8.11D-07 DEPred=-8.43D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 5.23D-02 DXMaxT set to 3.41D-01 ITU= 0 1 0 1 0 -1 0 0 -1 1 1 0 Eigenvalues --- 0.00015 0.00029 0.00051 0.00055 0.00059 Eigenvalues --- 0.00074 0.00078 0.00100 0.00124 0.00127 Eigenvalues --- 0.00133 0.00169 0.00180 0.00189 0.00211 Eigenvalues --- 0.00212 0.00227 0.00273 0.00288 0.00297 Eigenvalues --- 0.00314 0.00325 0.00328 0.00335 0.00453 Eigenvalues --- 0.00459 0.00499 0.00554 0.00555 0.00572 Eigenvalues --- 0.00607 0.00620 0.00626 0.00637 0.00647 Eigenvalues --- 0.00660 0.00684 0.00695 0.00699 0.00721 Eigenvalues --- 0.00735 0.00793 0.00803 0.00813 0.00835 Eigenvalues --- 0.00843 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01096 0.01116 0.01210 Eigenvalues --- 0.01229 0.01339 0.01342 0.01360 0.01381 Eigenvalues --- 0.01463 0.01488 0.01506 0.01555 0.01678 Eigenvalues --- 0.01703 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05889 0.05914 0.05934 Eigenvalues --- 0.05949 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10757 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11014 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11745 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16883 0.16956 0.16995 0.17104 0.17453 Eigenvalues --- 0.17496 0.18009 0.18046 0.18056 0.18092 Eigenvalues --- 0.18246 0.18356 0.18823 0.19977 0.20028 Eigenvalues --- 0.20058 0.20114 0.21553 0.21608 0.23235 Eigenvalues --- 0.26159 0.26298 0.26395 0.26488 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37320 0.37539 Eigenvalues --- 0.38105 0.38808 0.38937 0.39005 0.39193 Eigenvalues --- 0.39249 0.39300 0.40044 0.40171 0.40254 Eigenvalues --- 0.40289 0.46148 0.48033 0.48056 0.48381 Eigenvalues --- 0.48537 0.52492 0.62730 0.62875 0.62908 Eigenvalues --- 0.63006 0.63442 0.63513 0.65903 0.66128 Eigenvalues --- 0.66687 0.66954 0.67069 0.67107 0.69679 Eigenvalues --- 0.69684 0.69837 0.69857 0.70352 0.70444 Eigenvalues --- 0.77138 0.77217 0.77484 0.79863 0.80103 Eigenvalues --- 0.80373 0.80542 0.80734 0.80802 0.80915 Eigenvalues --- 0.81116 0.81262 0.81573 0.81803 0.81893 Eigenvalues --- 0.81933 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82553 0.82616 0.82834 0.83282 0.85520 Eigenvalues --- 0.85730 0.85853 0.86066 0.86225 0.86458 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-9.65335037D-07 EMin= 1.54719708D-04 Quartic linear search produced a step of 0.12341. B after Tr= -0.000150 -0.000113 -0.000529 Rot= 1.000000 0.000055 0.000000 -0.000016 Ang= 0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00002 0.00001 -0.00001 -0.00005 -0.00027 -0.00029 Y1 1.80008 -0.00000 0.00004 -0.00073 -0.00080 1.79929 Z1 0.02633 -0.00000 -0.00044 -0.00162 -0.00280 0.02353 X2 0.24780 -0.00000 -0.00040 -0.00111 -0.00179 0.24601 Y2 4.06407 0.00000 0.00015 -0.00173 -0.00213 4.06193 Z2 -4.04369 0.00001 -0.00040 -0.00218 -0.00355 -4.04724 X3 -2.13501 0.00001 -0.00047 -0.00153 -0.00235 -2.13736 Y3 6.27084 0.00000 -0.00015 -0.00189 -0.00244 6.26840 Z3 -1.97882 -0.00000 -0.00013 -0.00256 -0.00392 -1.98274 X4 0.07060 0.00001 -0.00051 -0.00210 -0.00303 0.06757 Y4 8.69314 -0.00001 0.00005 -0.00061 -0.00066 8.69248 Z4 0.14315 0.00000 -0.00030 -0.00356 -0.00535 0.13780 X5 2.17064 -0.00000 -0.00007 -0.00114 -0.00155 2.16909 Y5 6.11865 0.00000 0.00018 0.00063 0.00101 6.11966 Z5 2.20850 -0.00000 -0.00056 -0.00311 -0.00487 2.20362 X6 -0.31602 -0.00000 0.00028 -0.00032 -0.00032 -0.31634 Y6 3.92957 0.00000 -0.00003 0.00051 0.00082 3.93039 Z6 4.16119 -0.00001 -0.00036 -0.00226 -0.00358 4.15760 X7 5.44395 -0.00000 -0.00001 0.00061 0.00049 5.44445 Y7 -1.57260 -0.00000 0.00000 0.00040 0.00046 -1.57214 Z7 -0.04019 -0.00000 -0.00023 0.00024 -0.00034 -0.04052 X8 -5.42458 -0.00000 0.00003 0.00007 0.00001 -5.42457 Y8 -1.60799 0.00000 -0.00001 -0.00080 -0.00109 -1.60908 Z8 0.04053 -0.00000 -0.00005 -0.00006 -0.00046 0.04007 X9 2.86551 -0.00000 0.00002 0.00051 0.00038 2.86589 Y9 -0.07744 -0.00000 0.00009 0.00031 0.00039 -0.07705 Z9 0.11189 0.00000 -0.00057 -0.00075 -0.00184 0.11005 X10 -2.83151 -0.00000 0.00002 0.00068 0.00055 -2.83095 Y10 -0.13620 0.00000 -0.00002 -0.00195 -0.00219 -0.13839 Z10 -0.11248 0.00000 -0.00030 -0.00096 -0.00178 -0.11426 X11 6.58750 -0.00000 -0.00048 -0.00080 -0.00137 6.58613 Y11 -2.08298 -0.00001 -0.00001 0.00043 0.00088 -2.08210 Z11 3.31304 -0.00000 -0.00006 0.00072 0.00036 3.31340 X12 7.56400 0.00000 -0.00064 -0.00140 -0.00221 7.56179 Y12 0.46808 -0.00000 0.00000 0.00046 0.00107 0.46915 Z12 4.36176 0.00001 0.00007 0.00134 0.00083 4.36259 X13 7.93448 0.00000 -0.00091 -0.00245 -0.00352 7.93097 Y13 0.20071 0.00000 0.00000 0.00039 0.00124 0.20196 Z13 6.39748 0.00000 0.00011 0.00153 0.00109 6.39857 X14 6.11890 -0.00000 -0.00064 -0.00136 -0.00221 6.11670 Y14 1.96013 0.00000 -0.00002 0.00045 0.00097 1.96110 Z14 4.16116 -0.00000 -0.00012 0.00066 -0.00021 4.16095 X15 9.33465 0.00000 -0.00054 -0.00095 -0.00167 9.33298 Y15 1.09805 0.00000 0.00003 0.00058 0.00117 1.09922 Z15 3.48265 -0.00000 0.00030 0.00230 0.00194 3.48459 X16 8.68039 0.00000 -0.00056 -0.00083 -0.00141 8.67898 Y16 -4.08452 -0.00000 -0.00003 0.00049 0.00102 -4.08350 Z16 3.63535 -0.00000 0.00027 0.00161 0.00180 3.63715 X17 9.33001 0.00000 -0.00088 -0.00185 -0.00276 9.32725 Y17 -4.00882 0.00000 -0.00004 0.00040 0.00116 -4.00766 Z17 5.61849 0.00001 0.00037 0.00197 0.00227 5.62076 X18 10.33090 0.00001 -0.00035 -0.00019 -0.00057 10.33033 Y18 -3.74134 0.00000 -0.00006 0.00067 0.00108 -3.74026 Z18 2.41966 -0.00000 0.00054 0.00250 0.00292 2.42259 X19 7.99423 0.00000 -0.00053 -0.00054 -0.00104 7.99320 Y19 -6.01433 -0.00000 -0.00002 0.00046 0.00095 -6.01338 Z19 3.28511 -0.00000 0.00017 0.00107 0.00137 3.28648 X20 4.33117 0.00001 -0.00072 -0.00162 -0.00241 4.32876 Y20 -2.76022 0.00000 0.00001 0.00030 0.00089 -2.75933 Z20 5.05668 -0.00001 -0.00036 -0.00038 -0.00097 5.05572 X21 5.07939 0.00001 -0.00099 -0.00222 -0.00328 5.07612 Y21 -2.83108 0.00000 0.00003 -0.00062 0.00024 -2.83084 Z21 7.00449 0.00002 -0.00027 -0.00007 -0.00055 7.00394 X22 3.45755 -0.00001 -0.00066 -0.00200 -0.00267 3.45488 Y22 -4.59522 -0.00002 0.00001 0.00059 0.00111 -4.59411 Z22 4.65861 -0.00001 -0.00045 -0.00150 -0.00197 4.65664 X23 2.86446 -0.00002 -0.00070 -0.00133 -0.00214 2.86231 Y23 -1.28553 0.00002 0.00000 0.00078 0.00131 -1.28422 Z23 4.97376 0.00000 -0.00058 -0.00034 -0.00131 4.97245 X24 4.88775 0.00000 0.00014 0.00144 0.00157 4.88932 Y24 -4.70959 -0.00000 0.00001 0.00046 0.00033 -4.70926 Z24 -1.68743 0.00000 -0.00028 -0.00018 -0.00046 -1.68789 X25 3.36069 -0.00000 -0.00011 0.00104 0.00098 3.36168 Y25 -6.39389 -0.00000 0.00003 -0.00016 -0.00012 -6.39402 Z25 0.14795 0.00000 -0.00046 -0.00112 -0.00140 0.14655 X26 2.66938 0.00001 -0.00007 0.00289 0.00292 2.67230 Y26 -8.04936 0.00000 0.00007 -0.00060 -0.00066 -8.05002 Z26 -0.91832 0.00000 -0.00056 -0.00155 -0.00175 -0.92006 X27 1.71213 0.00000 -0.00014 -0.00016 -0.00029 1.71184 Y27 -5.37020 -0.00001 0.00009 -0.00106 -0.00092 -5.37112 Z27 0.90108 -0.00000 -0.00061 -0.00265 -0.00319 0.89789 X28 4.50596 -0.00000 -0.00029 0.00009 -0.00013 4.50583 Y28 -7.10082 0.00000 -0.00004 0.00058 0.00076 -7.10006 Z28 1.72817 -0.00000 -0.00036 -0.00014 -0.00024 1.72793 X29 3.15564 0.00000 0.00042 0.00197 0.00237 3.15801 Y29 -4.29964 0.00000 0.00001 0.00048 0.00003 -4.29962 Z29 -4.02023 -0.00000 -0.00048 -0.00060 -0.00113 -4.02137 X30 2.30306 -0.00001 0.00065 0.00273 0.00342 2.30648 Y30 -6.14275 -0.00001 -0.00004 0.00028 -0.00031 -6.14305 Z30 -4.50659 -0.00000 -0.00070 -0.00133 -0.00188 -4.50847 X31 4.18291 0.00000 0.00057 0.00217 0.00270 4.18561 Y31 -3.63618 -0.00000 0.00020 0.00133 0.00091 -3.63527 Z31 -5.69173 0.00000 -0.00032 -0.00015 -0.00059 -5.69232 X32 1.61166 -0.00000 0.00024 0.00132 0.00151 1.61317 Y32 -2.96563 0.00000 -0.00016 -0.00019 -0.00081 -2.96644 Z32 -3.60144 0.00000 -0.00061 -0.00058 -0.00138 -3.60282 X33 7.26021 0.00000 0.00023 0.00206 0.00233 7.26255 Y33 -6.18072 -0.00000 -0.00002 0.00101 0.00083 -6.17989 Z33 -2.51909 -0.00000 0.00004 0.00052 0.00072 -2.51838 X34 6.62832 0.00000 0.00031 0.00276 0.00317 6.63149 Y34 -8.03266 -0.00000 -0.00003 0.00102 0.00073 -8.03194 Z34 -3.25076 0.00000 -0.00002 -0.00009 0.00026 -3.25050 X35 8.58042 0.00000 0.00001 0.00143 0.00150 8.58192 Y35 -6.54242 0.00000 -0.00000 0.00103 0.00107 -6.54135 Z35 -0.95416 0.00001 0.00023 0.00109 0.00151 -0.95264 X36 8.29400 0.00000 0.00046 0.00261 0.00308 8.29709 Y36 -5.23346 -0.00000 -0.00005 0.00144 0.00109 -5.23237 Z36 -4.05169 0.00000 0.00017 0.00118 0.00140 -4.05029 X37 7.81827 0.00000 0.00028 0.00133 0.00145 7.81972 Y37 0.33789 -0.00000 -0.00006 0.00062 0.00048 0.33836 Z37 -1.90514 0.00000 0.00009 0.00135 0.00087 -1.90427 X38 10.59352 0.00000 0.00022 0.00129 0.00138 10.59490 Y38 -0.49367 -0.00000 -0.00008 0.00100 0.00096 -0.49271 Z38 -1.58252 -0.00000 0.00056 0.00277 0.00286 -1.57966 X39 11.73855 -0.00000 0.00047 0.00189 0.00219 11.74074 Y39 0.56806 -0.00000 -0.00011 0.00130 0.00112 0.56918 Z39 -2.96906 0.00000 0.00075 0.00351 0.00367 -2.96539 X40 10.88063 0.00000 0.00025 0.00180 0.00198 10.88260 Y40 -2.51979 0.00000 -0.00009 0.00108 0.00100 -2.51879 Z40 -1.95046 -0.00000 0.00063 0.00273 0.00311 -1.94735 X41 11.34416 0.00000 -0.00010 0.00021 -0.00004 11.34413 Y41 -0.05628 0.00000 -0.00008 0.00094 0.00113 -0.05515 Z41 0.30470 0.00000 0.00069 0.00322 0.00339 0.30808 X42 7.55958 0.00000 0.00017 0.00064 0.00056 7.56014 Y42 3.18073 -0.00000 -0.00005 0.00058 0.00051 3.18125 Z42 -1.25696 -0.00000 -0.00000 0.00132 0.00044 -1.25652 X43 9.01780 0.00000 0.00041 0.00124 0.00137 9.01917 Y43 4.18559 -0.00000 -0.00007 0.00078 0.00061 4.18621 Z43 -2.36358 -0.00000 0.00030 0.00229 0.00159 -2.36198 X44 7.83911 -0.00000 -0.00027 -0.00070 -0.00123 7.83788 Y44 3.65022 0.00000 -0.00002 0.00054 0.00073 3.65095 Z44 0.73937 0.00001 0.00006 0.00155 0.00067 0.74005 X45 5.69277 -0.00000 0.00028 0.00090 0.00091 5.69369 Y45 3.88750 0.00000 -0.00006 0.00041 0.00021 3.88772 Z45 -1.84083 0.00000 -0.00041 0.00019 -0.00118 -1.84201 X46 7.13614 -0.00000 0.00075 0.00279 0.00338 7.13952 Y46 0.18665 -0.00000 -0.00008 0.00069 0.00019 0.18684 Z46 -4.74443 -0.00000 -0.00002 0.00098 0.00041 -4.74402 X47 8.24979 -0.00000 0.00099 0.00331 0.00410 8.25388 Y47 1.65243 -0.00000 -0.00015 0.00070 0.00006 1.65250 Z47 -5.72711 0.00000 0.00014 0.00163 0.00106 -5.72605 X48 5.11525 0.00000 0.00082 0.00297 0.00362 5.11886 Y48 0.59600 -0.00000 0.00002 0.00077 0.00027 0.59627 Z48 -5.06307 -0.00000 -0.00035 -0.00003 -0.00097 -5.06404 X49 7.61851 -0.00000 0.00080 0.00315 0.00384 7.62236 Y49 -1.64044 -0.00000 -0.00012 0.00073 0.00012 -1.64032 Z49 -5.60191 -0.00000 0.00008 0.00109 0.00083 -5.60108 X50 -5.56385 -0.00000 0.00033 0.00052 0.00081 -5.56304 Y50 -3.39560 0.00000 0.00009 -0.00120 -0.00106 -3.39665 Z50 3.13637 -0.00000 0.00000 -0.00034 -0.00049 3.13588 X51 -2.94938 0.00001 0.00042 0.00019 0.00060 -2.94878 Y51 -4.55600 -0.00000 0.00019 -0.00274 -0.00234 -4.55834 Z51 3.74945 -0.00000 -0.00021 -0.00210 -0.00233 3.74712 X52 -3.05037 -0.00000 0.00063 0.00113 0.00177 -3.04859 Y52 -5.30452 -0.00000 0.00025 -0.00291 -0.00224 -5.30676 Z52 5.69534 -0.00001 -0.00016 -0.00216 -0.00227 5.69308 X53 -1.45326 -0.00001 0.00036 0.00085 0.00116 -1.45210 Y53 -3.10413 -0.00002 0.00026 -0.00364 -0.00313 -3.10726 Z53 3.68345 -0.00000 -0.00042 -0.00297 -0.00358 3.67988 X54 -2.41879 -0.00001 0.00036 -0.00159 -0.00119 -2.41998 Y54 -6.12687 0.00001 0.00016 -0.00283 -0.00259 -6.12946 Z54 2.50787 0.00001 -0.00023 -0.00257 -0.00265 2.50522 X55 -7.60158 -0.00001 0.00042 -0.00055 -0.00010 -7.60168 Y55 -5.47352 -0.00000 0.00002 -0.00007 -0.00003 -5.47355 Z55 3.28473 -0.00000 0.00028 0.00035 0.00071 3.28543 X56 -7.64844 -0.00000 0.00061 0.00039 0.00105 -7.64739 Y56 -6.17866 -0.00000 0.00013 -0.00075 -0.00039 -6.17905 Z56 5.25013 -0.00001 0.00033 0.00009 0.00057 5.25071 X57 -7.18389 -0.00001 0.00042 -0.00243 -0.00194 -7.18583 Y57 -7.09430 0.00001 -0.00003 0.00017 0.00003 -7.09427 Z57 2.05437 0.00000 0.00033 -0.00048 0.00011 2.05448 X58 -9.50358 0.00001 0.00035 -0.00039 -0.00004 -9.50362 Y58 -4.77183 -0.00000 -0.00010 0.00120 0.00100 -4.77083 Z58 2.82376 0.00000 0.00037 0.00198 0.00235 2.82611 X59 -6.06026 0.00000 0.00049 0.00274 0.00313 -6.05713 Y59 -1.47016 -0.00001 0.00023 -0.00144 -0.00093 -1.47109 Z59 5.27935 -0.00000 -0.00008 0.00034 -0.00010 5.27925 X60 -5.70344 -0.00000 0.00079 0.00280 0.00351 -5.69992 Y60 -2.43941 -0.00001 0.00039 -0.00216 -0.00127 -2.44068 Z60 7.09123 0.00000 -0.00005 -0.00008 -0.00039 7.09084 X61 -8.02447 -0.00001 0.00046 0.00328 0.00362 -8.02085 Y61 -0.80281 0.00000 0.00012 -0.00002 0.00033 -0.80248 Z61 5.31032 0.00000 0.00011 0.00137 0.00104 5.31137 X62 -4.77371 0.00000 0.00037 0.00386 0.00408 -4.76964 Y62 0.16834 -0.00001 0.00031 -0.00241 -0.00178 0.16656 Z62 5.15432 0.00001 -0.00037 0.00030 -0.00063 5.15369 X63 -5.57226 0.00000 -0.00018 -0.00236 -0.00257 -5.57483 Y63 -3.86326 0.00000 -0.00001 -0.00026 -0.00087 -3.86413 Z63 -2.73703 -0.00000 -0.00001 -0.00027 -0.00038 -2.73741 X64 -8.20497 -0.00001 -0.00022 -0.00355 -0.00377 -8.20874 Y64 -4.94358 0.00001 -0.00006 0.00200 0.00120 -4.94238 Z64 -3.35805 -0.00000 0.00027 0.00081 0.00110 -3.35695 X65 -7.95719 -0.00000 -0.00035 -0.00553 -0.00583 -7.96303 Y65 -6.41201 0.00000 -0.00012 0.00190 0.00088 -6.41113 Z65 -4.82224 -0.00000 0.00031 0.00060 0.00110 -4.82114 X66 -9.49286 0.00000 -0.00031 -0.00265 -0.00301 -9.49586 Y66 -3.50935 0.00000 -0.00011 0.00315 0.00217 -3.50718 Z66 -4.13361 0.00000 0.00033 0.00154 0.00173 -4.13188 X67 -9.11993 -0.00000 -0.00006 -0.00359 -0.00361 -9.12354 Y67 -5.83815 0.00000 0.00001 0.00271 0.00213 -5.83602 Z67 -1.71835 -0.00001 0.00041 0.00116 0.00169 -1.71666 X68 -4.46882 -0.00000 -0.00039 -0.00237 -0.00283 -4.47165 Y68 -2.57284 -0.00000 -0.00001 -0.00056 -0.00139 -2.57423 Z68 -5.12557 0.00001 -0.00011 -0.00041 -0.00076 -5.12633 X69 -4.37213 -0.00000 -0.00074 -0.00666 -0.00742 -4.37955 Y69 -4.03362 -0.00001 0.00005 0.00036 -0.00057 -4.03420 Z69 -6.61392 -0.00001 -0.00019 -0.00158 -0.00185 -6.61578 X70 -2.54325 0.00001 -0.00027 -0.00064 -0.00101 -2.54426 Y70 -1.87027 0.00000 -0.00023 -0.00465 -0.00560 -1.87588 Z70 -4.77064 0.00000 -0.00033 -0.00166 -0.00231 -4.77294 X71 -5.61226 -0.00001 -0.00031 0.00012 -0.00031 -5.61257 Y71 -1.01031 0.00002 0.00015 0.00233 0.00154 -1.00877 Z71 -5.85766 -0.00000 0.00011 0.00191 0.00160 -5.85605 X72 -3.76166 -0.00000 -0.00009 -0.00389 -0.00393 -3.76559 Y72 -6.09683 0.00000 0.00002 -0.00190 -0.00236 -6.09918 Z72 -2.20349 -0.00000 -0.00019 -0.00199 -0.00203 -2.20552 X73 -3.55979 -0.00000 -0.00028 -0.00641 -0.00662 -3.56641 Y73 -7.17970 -0.00000 0.00001 -0.00175 -0.00241 -7.18211 Z73 -3.97648 -0.00000 -0.00020 -0.00237 -0.00230 -3.97878 X74 -4.47500 -0.00000 0.00011 -0.00382 -0.00363 -4.47863 Y74 -7.39982 0.00000 0.00003 -0.00155 -0.00186 -7.40168 Z74 -0.75413 -0.00000 -0.00008 -0.00165 -0.00144 -0.75558 X75 -1.87422 -0.00000 -0.00003 -0.00273 -0.00274 -1.87697 Y75 -5.41409 -0.00000 0.00007 -0.00375 -0.00404 -5.41813 Z75 -1.65448 -0.00000 -0.00043 -0.00350 -0.00386 -1.65834 X76 -8.12940 0.00000 -0.00003 0.00117 0.00097 -8.12843 Y76 0.74485 -0.00001 -0.00003 0.00062 0.00021 0.74507 Z76 -0.11653 -0.00001 0.00026 0.00167 0.00132 -0.11521 X77 -7.59731 0.00007 0.00014 0.00344 0.00333 -7.59398 Y77 3.04034 0.00015 -0.00010 -0.00025 -0.00052 3.03982 Z77 1.63246 0.00009 0.00036 0.00224 0.00174 1.63419 X78 -8.75814 0.00013 0.00168 0.00622 0.00761 -8.75053 Y78 4.63026 -0.00013 0.00066 0.00114 0.00151 4.63178 Z78 0.93927 0.00007 -0.00069 0.00264 0.00091 0.94018 X79 -5.60352 -0.00023 0.00063 0.00337 0.00373 -5.59979 Y79 3.62386 -0.00006 -0.00133 -0.00264 -0.00408 3.61979 Z79 1.58101 0.00004 0.00194 0.00340 0.00441 1.58542 X80 -8.14664 0.00004 -0.00168 0.00243 0.00051 -8.14612 Y80 2.70001 0.00007 0.00030 0.00017 0.00049 2.70050 Z80 3.60143 -0.00020 0.00001 0.00138 0.00056 3.60199 X81 -10.77755 0.00000 0.00004 0.00086 0.00076 -10.77679 Y81 -0.29338 0.00000 -0.00008 0.00214 0.00167 -0.29171 Z81 0.51876 -0.00000 0.00047 0.00279 0.00276 0.52152 X82 -12.15631 0.00000 0.00001 0.00182 0.00164 -12.15467 Y82 1.22799 0.00000 0.00001 0.00349 0.00302 1.23101 Z82 0.13305 -0.00000 0.00090 0.00478 0.00501 0.13806 X83 -10.96661 0.00000 0.00030 0.00185 0.00202 -10.96458 Y83 -0.79611 0.00001 -0.00039 0.00100 0.00044 -0.79567 Z83 2.52647 -0.00000 0.00042 0.00258 0.00255 2.52902 X84 -11.31863 0.00000 -0.00015 -0.00122 -0.00146 -11.32009 Y84 -1.93753 0.00000 0.00011 0.00337 0.00294 -1.93459 Z84 -0.63035 0.00000 0.00028 0.00204 0.00201 -0.62835 X85 -8.18396 0.00000 -0.00033 0.00028 -0.00025 -8.18421 Y85 1.81631 0.00000 -0.00005 0.00141 0.00067 1.81698 Z85 -2.83805 0.00000 0.00026 0.00201 0.00154 -2.83652 X86 -9.50133 0.00000 -0.00055 0.00093 0.00013 -9.50120 Y86 3.43233 0.00001 -0.00023 0.00192 0.00096 3.43329 Z86 -2.85914 0.00000 0.00032 0.00314 0.00255 -2.85659 X87 -8.87408 -0.00000 -0.00025 -0.00082 -0.00123 -8.87531 Y87 0.43703 0.00000 -0.00016 0.00211 0.00109 0.43812 Z87 -4.22673 -0.00000 0.00032 0.00188 0.00162 -4.22511 X88 -6.30283 -0.00000 -0.00046 0.00022 -0.00047 -6.30330 Y88 2.50248 -0.00000 0.00018 0.00087 0.00036 2.50283 Z88 -3.42650 0.00000 0.00012 0.00136 0.00067 -3.42583 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.007607 0.001800 NO RMS Displacement 0.002127 0.001200 NO Predicted change in Energy=-3.750825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000279 0.940188 -0.015023 2 16 0 0.129733 2.103212 -2.187957 3 16 0 -1.126039 3.291403 -1.111495 4 16 0 0.046574 4.588290 -0.011879 5 16 0 1.156970 3.240974 1.100395 6 16 0 -0.159476 2.102570 2.154984 7 15 0 2.876403 -0.852399 -0.026473 8 15 0 -2.875168 -0.854909 0.027566 9 7 0 1.514284 -0.056199 0.043409 10 7 0 -1.500664 -0.081939 -0.068950 11 6 0 3.483295 -1.096098 1.751195 12 6 0 4.004485 0.261035 2.284148 13 1 0 4.201570 0.136004 3.363251 14 1 0 3.241790 1.050941 2.166545 15 1 0 4.941774 0.584453 1.812549 16 6 0 4.588133 -2.155525 1.936979 17 1 0 4.933366 -2.099907 2.985236 18 1 0 5.461229 -1.986483 1.289804 19 1 0 4.221995 -3.178523 1.768165 20 6 0 2.289563 -1.436566 2.681000 21 1 0 2.686972 -1.459352 3.711658 22 1 0 1.823981 -2.409364 2.485973 23 1 0 1.515669 -0.654556 2.626191 24 6 0 2.576254 -2.525121 -0.871494 25 6 0 1.767269 -3.399012 0.114676 26 1 0 1.398889 -4.283036 -0.435223 27 1 0 0.896528 -2.849067 0.505410 28 1 0 2.373323 -3.761182 0.956099 29 6 0 1.658261 -2.325137 -2.107800 30 1 0 1.204400 -3.303281 -2.349350 31 1 0 2.201288 -1.989042 -2.998484 32 1 0 0.843195 -1.613940 -1.895838 33 6 0 3.829046 -3.313711 -1.301124 34 1 0 3.491581 -4.298778 -1.672474 35 1 0 4.528318 -3.493953 -0.471022 36 1 0 4.376309 -2.826644 -2.120598 37 6 0 4.134238 0.139420 -1.030890 38 6 0 5.601891 -0.301795 -0.855067 39 1 0 6.208377 0.246833 -1.598259 40 1 0 5.750735 -1.377298 -1.033083 41 1 0 6.000984 -0.055733 0.139359 42 6 0 4.001783 1.649385 -0.711507 43 1 0 4.774209 2.169745 -1.306252 44 1 0 4.151540 1.914069 0.340716 45 1 0 3.014547 2.021135 -1.025258 46 6 0 3.771102 0.036695 -2.531483 47 1 0 4.361953 0.802359 -3.064393 48 1 0 2.702100 0.253718 -2.702147 49 1 0 4.022991 -0.937915 -2.970281 50 6 0 -2.947877 -1.774821 1.680582 51 6 0 -1.565570 -2.388346 2.010972 52 1 0 -1.617470 -2.768038 3.046917 53 1 0 -0.771474 -1.623376 1.961816 54 1 0 -1.289377 -3.230745 1.366379 55 6 0 -4.029607 -2.869418 1.779038 56 1 0 -4.052795 -3.226322 2.824792 57 1 0 -3.813251 -3.737802 1.140763 58 1 0 -5.035499 -2.498553 1.532110 59 6 0 -3.204230 -0.737448 2.799174 60 1 0 -3.014756 -1.235969 3.765395 61 1 0 -4.242349 -0.380459 2.812619 62 1 0 -2.520612 0.126064 2.717828 63 6 0 -2.960940 -2.070909 -1.423149 64 6 0 -4.356988 -2.642598 -1.739313 65 1 0 -4.230682 -3.432255 -2.502084 66 1 0 -5.036773 -1.887713 -2.159939 67 1 0 -4.840696 -3.100436 -0.863061 68 6 0 -2.377741 -1.409903 -2.698990 69 1 0 -2.332731 -2.194889 -3.475042 70 1 0 -1.356404 -1.040365 -2.519775 71 1 0 -2.979912 -0.585944 -3.096931 72 6 0 -2.006313 -3.251807 -1.125005 73 1 0 -1.904375 -3.839815 -2.054466 74 1 0 -2.384062 -3.927859 -0.346279 75 1 0 -1.005316 -2.889755 -0.843069 76 6 0 -4.302637 0.393476 -0.071385 77 6 0 -4.014575 1.621373 0.834642 78 1 0 -4.624948 2.459671 0.455393 79 1 0 -2.958489 1.924830 0.801985 80 1 0 -4.305205 1.459002 1.879208 81 6 0 -5.704960 -0.145821 0.276828 82 1 0 -6.432228 0.658759 0.062698 83 1 0 -5.802991 -0.395521 1.343395 84 1 0 -5.996110 -1.023809 -0.317380 85 6 0 -4.333401 0.938127 -1.520102 86 1 0 -5.027931 1.795150 -1.542805 87 1 0 -4.702612 0.198075 -2.242665 88 1 0 -3.337662 1.293296 -1.839529 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113729 0.0744870 0.0600219 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.5599391237 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204678 LenP2D= 379002. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000137 -0.000010 -0.000024 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 64060923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1612. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2535 2180. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1612. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3204 779. Error on total polarization charges = 0.02633 SCF Done: E(RMN15L) = -4579.02304735 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204678 LenP2D= 379002. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000000173 0.000000287 0.000002008 2 16 0.000007002 -0.000000957 0.000001393 3 16 0.000006110 0.000005035 -0.000001978 4 16 0.000007991 0.000000639 0.000002510 5 16 0.000002731 -0.000002401 0.000004702 6 16 0.000000093 -0.000001047 -0.000000236 7 15 -0.000000221 -0.000001911 0.000000564 8 15 -0.000002448 0.000001448 -0.000000832 9 7 -0.000000101 -0.000005311 0.000001452 10 7 0.000004556 0.000005677 0.000001152 11 6 0.000003200 0.000000580 0.000000466 12 6 -0.000002338 -0.000000335 -0.000002230 13 1 -0.000000413 0.000001215 -0.000000601 14 1 0.000002965 -0.000004542 0.000000869 15 1 -0.000003493 -0.000000657 -0.000000265 16 6 -0.000001449 0.000000114 0.000000483 17 1 0.000000363 0.000001232 -0.000000859 18 1 -0.000000448 0.000001537 0.000000344 19 1 0.000002774 0.000003655 0.000001952 20 6 -0.000009734 -0.000004271 0.000008363 21 1 -0.000007152 0.000001302 -0.000011557 22 1 0.000010361 0.000014313 0.000007181 23 1 0.000012563 -0.000015225 0.000000754 24 6 0.000001602 -0.000001556 -0.000001412 25 6 0.000004163 -0.000000849 0.000000363 26 1 -0.000001008 -0.000006323 -0.000001258 27 1 -0.000005280 0.000001801 0.000005196 28 1 0.000003493 -0.000001348 0.000002857 29 6 -0.000001603 -0.000002419 0.000002577 30 1 0.000001732 -0.000000215 0.000002717 31 1 0.000000181 -0.000002785 0.000001589 32 1 0.000003764 -0.000005776 0.000000514 33 6 -0.000000377 -0.000001599 0.000002421 34 1 0.000001239 -0.000000114 0.000002433 35 1 -0.000000444 -0.000000004 -0.000000420 36 1 0.000001287 -0.000000666 0.000000254 37 6 -0.000000218 -0.000000833 0.000000743 38 6 -0.000001944 -0.000001098 -0.000000299 39 1 -0.000000645 0.000000033 -0.000002207 40 1 -0.000000187 -0.000001111 -0.000000340 41 1 -0.000000322 0.000000778 -0.000000374 42 6 -0.000001739 -0.000000243 0.000001552 43 1 -0.000001806 -0.000000899 -0.000001215 44 1 -0.000000920 -0.000001261 -0.000004973 45 1 0.000001699 -0.000003136 -0.000001979 46 6 -0.000001366 -0.000001856 -0.000000178 47 1 -0.000001694 -0.000001701 -0.000001080 48 1 0.000000206 -0.000002443 0.000000496 49 1 -0.000001172 -0.000001319 0.000000362 50 6 -0.000004456 -0.000000821 0.000000509 51 6 -0.000010267 -0.000000807 0.000004532 52 1 -0.000004367 -0.000004158 0.000003933 53 1 0.000008445 0.000010475 -0.000000446 54 1 0.000004606 -0.000015487 -0.000013514 55 6 -0.000000336 0.000002318 0.000000794 56 1 -0.000001839 -0.000002117 0.000000193 57 1 -0.000000471 -0.000007373 -0.000009786 58 1 -0.000012717 0.000003741 -0.000004852 59 6 0.000002066 -0.000011868 -0.000001572 60 1 -0.000002137 -0.000012990 0.000008190 61 1 -0.000016117 0.000005012 0.000000261 62 1 0.000011411 0.000007713 0.000006166 63 6 -0.000001275 0.000005917 -0.000000951 64 6 -0.000003604 0.000003224 -0.000000432 65 1 -0.000000657 0.000001046 -0.000003706 66 1 -0.000001662 0.000005273 -0.000002109 67 1 -0.000001597 0.000003281 -0.000003034 68 6 -0.000003984 -0.000002245 0.000011330 69 1 -0.000002259 -0.000008848 -0.000010524 70 1 0.000016885 0.000003280 0.000004885 71 1 -0.000007122 0.000017249 -0.000002744 72 6 -0.000002274 -0.000002007 -0.000000887 73 1 -0.000000630 -0.000000102 -0.000003260 74 1 -0.000002616 -0.000000931 -0.000002873 75 1 0.000004906 0.000000065 0.000002329 76 6 0.000004773 0.000004039 -0.000007285 77 6 0.000016298 0.000022634 -0.000009400 78 1 0.000015987 -0.000013680 -0.000004806 79 1 -0.000015415 -0.000010184 0.000018850 80 1 -0.000015686 0.000014683 -0.000006566 81 6 -0.000000771 0.000002325 0.000001427 82 1 -0.000001628 0.000000859 -0.000002163 83 1 -0.000000060 0.000004639 0.000000948 84 1 0.000000664 -0.000001904 0.000002093 85 6 0.000003258 0.000001039 0.000002282 86 1 -0.000004361 0.000010867 0.000002398 87 1 -0.000004619 0.000000579 -0.000004294 88 1 0.000001904 0.000001832 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022634 RMS 0.000005531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 12 13 DE= -6.01D-07 DEPred=-3.75D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 3.46D-02 DXMaxT set to 3.41D-01 ITU= 0 0 1 0 1 0 -1 0 0 -1 1 1 0 Eigenvalues --- 0.00019 0.00026 0.00043 0.00052 0.00059 Eigenvalues --- 0.00072 0.00077 0.00100 0.00120 0.00126 Eigenvalues --- 0.00132 0.00169 0.00180 0.00188 0.00211 Eigenvalues --- 0.00212 0.00227 0.00273 0.00287 0.00297 Eigenvalues --- 0.00314 0.00324 0.00328 0.00334 0.00453 Eigenvalues --- 0.00459 0.00499 0.00554 0.00555 0.00572 Eigenvalues --- 0.00607 0.00620 0.00626 0.00637 0.00647 Eigenvalues --- 0.00660 0.00684 0.00695 0.00699 0.00721 Eigenvalues --- 0.00735 0.00792 0.00803 0.00813 0.00835 Eigenvalues --- 0.00843 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01096 0.01117 0.01210 Eigenvalues --- 0.01229 0.01339 0.01342 0.01360 0.01382 Eigenvalues --- 0.01463 0.01488 0.01506 0.01555 0.01678 Eigenvalues --- 0.01703 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05889 0.05914 0.05934 Eigenvalues --- 0.05949 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10757 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11014 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11745 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16883 0.16956 0.16995 0.17104 0.17453 Eigenvalues --- 0.17496 0.18009 0.18046 0.18056 0.18092 Eigenvalues --- 0.18246 0.18356 0.18823 0.19977 0.20028 Eigenvalues --- 0.20058 0.20114 0.21554 0.21608 0.23235 Eigenvalues --- 0.26158 0.26297 0.26395 0.26488 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37320 0.37539 Eigenvalues --- 0.38105 0.38808 0.38937 0.39005 0.39193 Eigenvalues --- 0.39248 0.39300 0.40044 0.40170 0.40254 Eigenvalues --- 0.40288 0.46148 0.48033 0.48056 0.48381 Eigenvalues --- 0.48537 0.52493 0.62730 0.62874 0.62908 Eigenvalues --- 0.63005 0.63442 0.63513 0.65903 0.66128 Eigenvalues --- 0.66687 0.66953 0.67069 0.67106 0.69679 Eigenvalues --- 0.69683 0.69837 0.69857 0.70352 0.70444 Eigenvalues --- 0.77138 0.77217 0.77484 0.79863 0.80103 Eigenvalues --- 0.80373 0.80542 0.80734 0.80802 0.80915 Eigenvalues --- 0.81116 0.81262 0.81573 0.81803 0.81893 Eigenvalues --- 0.81933 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82553 0.82616 0.82834 0.83281 0.85520 Eigenvalues --- 0.85730 0.85853 0.86066 0.86225 0.86457 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-7.24416524D-07 EMin= 1.89835249D-04 Quartic linear search produced a step of 0.05543. B after Tr= -0.000133 -0.000087 0.000149 Rot= 1.000000 -0.000029 -0.000013 -0.000011 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00029 0.00000 -0.00002 0.00013 -0.00006 -0.00035 Y1 1.79929 0.00000 -0.00004 -0.00047 -0.00060 1.79869 Z1 0.02353 0.00000 -0.00016 -0.00077 -0.00067 0.02286 X2 0.24601 0.00001 -0.00010 -0.00344 -0.00387 0.24214 Y2 4.06193 -0.00000 -0.00012 0.00175 0.00178 4.06372 Z2 -4.04724 0.00000 -0.00020 0.00025 0.00043 -4.04681 X3 -2.13736 0.00001 -0.00013 -0.00303 -0.00348 -2.14084 Y3 6.26840 0.00001 -0.00014 -0.00053 -0.00068 6.26772 Z3 -1.98274 -0.00000 -0.00022 0.00335 0.00371 -1.97903 X4 0.06757 0.00001 -0.00017 -0.00247 -0.00296 0.06461 Y4 8.69248 0.00000 -0.00004 -0.00046 -0.00059 8.69189 Z4 0.13780 0.00000 -0.00030 0.00272 0.00308 0.14087 X5 2.16909 0.00000 -0.00009 0.00030 0.00000 2.16909 Y5 6.11966 -0.00000 0.00006 -0.00065 -0.00076 6.11891 Z5 2.20362 0.00000 -0.00027 -0.00028 -0.00010 2.20353 X6 -0.31634 0.00000 -0.00002 0.00263 0.00250 -0.31384 Y6 3.93039 -0.00000 0.00005 -0.00251 -0.00280 3.92759 Z6 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0.00005 -0.00097 -0.00095 4.36164 X13 7.93097 -0.00000 -0.00020 -0.00233 -0.00249 7.92848 Y13 0.20196 0.00000 0.00007 0.00228 0.00206 0.20402 Z13 6.39857 -0.00000 0.00006 -0.00082 -0.00080 6.39777 X14 6.11670 0.00000 -0.00012 -0.00242 -0.00261 6.11408 Y14 1.96110 -0.00000 0.00005 0.00095 0.00081 1.96191 Z14 4.16095 0.00000 -0.00001 -0.00172 -0.00163 4.15932 X15 9.33298 -0.00000 -0.00009 -0.00196 -0.00212 9.33086 Y15 1.09922 -0.00000 0.00007 0.00199 0.00197 1.10119 Z15 3.48459 -0.00000 0.00011 -0.00073 -0.00065 3.48394 X16 8.67898 -0.00000 -0.00008 -0.00039 -0.00041 8.67856 Y16 -4.08350 0.00000 0.00006 0.00165 0.00160 -4.08190 Z16 3.63715 0.00000 0.00010 0.00091 0.00070 3.63785 X17 9.32725 0.00000 -0.00015 -0.00150 -0.00155 9.32570 Y17 -4.00766 0.00000 0.00006 0.00220 0.00205 -4.00561 Z17 5.62076 -0.00000 0.00013 0.00124 0.00104 5.62180 X18 10.33033 -0.00000 -0.00003 0.00017 0.00015 10.33048 Y18 -3.74026 0.00000 0.00006 0.00183 0.00189 -3.73837 Z18 2.42259 0.00000 0.00016 0.00174 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-0.00541 -0.00471 0.93547 X79 -5.59979 -0.00002 0.00021 0.00490 0.00493 -5.59486 Y79 3.61979 -0.00001 -0.00023 -0.00978 -0.01031 3.60948 Z79 1.58542 0.00002 0.00024 0.01485 0.01560 1.60102 X80 -8.14612 -0.00002 0.00003 -0.01299 -0.01306 -8.15918 Y80 2.70050 0.00001 0.00003 0.00175 0.00130 2.70180 Z80 3.60199 -0.00001 0.00003 -0.00061 -0.00006 3.60193 X81 -10.77679 -0.00000 0.00004 0.00008 0.00001 -10.77678 Y81 -0.29171 0.00000 0.00009 0.00139 0.00113 -0.29058 Z81 0.52152 0.00000 0.00015 -0.00068 -0.00011 0.52141 X82 -12.15467 -0.00000 0.00009 0.00106 0.00100 -12.15367 Y82 1.23101 0.00000 0.00017 0.00289 0.00270 1.23371 Z82 0.13806 -0.00000 0.00028 0.00165 0.00246 0.14053 X83 -10.96458 -0.00000 0.00011 -0.00005 0.00001 -10.96457 Y83 -0.79567 0.00000 0.00002 -0.00122 -0.00167 -0.79734 Z83 2.52902 0.00000 0.00014 -0.00135 -0.00082 2.52819 X84 -11.32009 0.00000 -0.00008 -0.00119 -0.00138 -11.32147 Y84 -1.93459 -0.00000 0.00016 0.00337 0.00324 -1.93135 Z84 -0.62835 0.00000 0.00011 -0.00293 -0.00249 -0.63084 X85 -8.18421 0.00000 -0.00001 0.00138 0.00112 -8.18310 Y85 1.81698 0.00000 0.00004 0.00115 0.00109 1.81806 Z85 -2.83652 0.00000 0.00009 0.00058 0.00113 -2.83538 X86 -9.50120 -0.00000 0.00001 0.00067 0.00039 -9.50081 Y86 3.43329 0.00001 0.00005 0.00060 0.00052 3.43381 Z86 -2.85659 0.00000 0.00014 0.00031 0.00105 -2.85555 X87 -8.87531 -0.00000 -0.00007 0.00243 0.00211 -8.87319 Y87 0.43812 0.00000 0.00006 0.00106 0.00108 0.43920 Z87 -4.22511 -0.00000 0.00009 0.00011 0.00061 -4.22450 X88 -6.30330 0.00000 -0.00003 0.00132 0.00101 -6.30228 Y88 2.50283 0.00000 0.00002 0.00195 0.00194 2.50477 Z88 -3.42583 0.00000 0.00004 0.00134 0.00184 -3.42399 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.015599 0.001800 NO RMS Displacement 0.002170 0.001200 NO Predicted change in Energy=-3.651047D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000266 0.939968 -0.015755 2 16 0 0.127735 2.103617 -2.188470 3 16 0 -1.128088 3.290690 -1.110727 4 16 0 0.044529 4.588118 -0.011743 5 16 0 1.156578 3.241176 1.099358 6 16 0 -0.158479 2.101840 2.154657 7 15 0 2.876849 -0.851942 -0.026700 8 15 0 -2.874877 -0.855513 0.027519 9 7 0 1.514556 -0.055966 0.042085 10 7 0 -1.500243 -0.082796 -0.069196 11 6 0 3.483017 -1.094496 1.751383 12 6 0 4.003309 0.263173 2.283801 13 1 0 4.200098 0.138812 3.363032 14 1 0 3.240227 1.052580 2.165536 15 1 0 4.940569 0.586838 1.812337 16 6 0 4.588198 -2.153337 1.938294 17 1 0 4.932733 -2.097104 2.986741 18 1 0 5.461625 -1.984213 1.291595 19 1 0 4.222592 -3.176560 1.769732 20 6 0 2.289040 -1.435044 2.680842 21 1 0 2.685790 -1.456379 3.711720 22 1 0 1.824544 -2.408451 2.486619 23 1 0 1.514517 -0.653863 2.624769 24 6 0 2.577452 -2.525220 -0.870830 25 6 0 1.768298 -3.398760 0.115529 26 1 0 1.400189 -4.283107 -0.434071 27 1 0 0.897339 -2.848746 0.505782 28 1 0 2.374191 -3.760457 0.957281 29 6 0 1.659839 -2.326226 -2.107532 30 1 0 1.206862 -3.304779 -2.349028 31 1 0 2.202887 -1.989860 -2.998094 32 1 0 0.844157 -1.615648 -1.895964 33 6 0 3.830658 -3.313652 -1.299499 34 1 0 3.493695 -4.299091 -1.670312 35 1 0 4.529680 -3.493069 -0.469020 36 1 0 4.378066 -2.826920 -2.119086 37 6 0 4.134791 0.139714 -1.031142 38 6 0 5.602505 -0.300875 -0.854321 39 1 0 6.209201 0.247515 -1.597522 40 1 0 5.751791 -1.376443 -1.031615 41 1 0 6.000986 -0.054091 0.140173 42 6 0 4.001574 1.649816 -0.712719 43 1 0 4.774172 2.170126 -1.307282 44 1 0 4.150541 1.915173 0.339434 45 1 0 3.014385 2.020992 -1.027303 46 6 0 3.772420 0.036027 -2.531851 47 1 0 4.363431 0.801462 -3.064923 48 1 0 2.703463 0.252828 -2.703139 49 1 0 4.024649 -0.938806 -2.969962 50 6 0 -2.947736 -1.774755 1.680791 51 6 0 -1.565428 -2.388090 2.011528 52 1 0 -1.617614 -2.767991 3.047400 53 1 0 -0.771497 -1.622872 1.962779 54 1 0 -1.288779 -3.230301 1.366793 55 6 0 -4.029472 -2.869335 1.779558 56 1 0 -4.052904 -3.225694 2.825503 57 1 0 -3.812915 -3.738056 1.141751 58 1 0 -5.035346 -2.498640 1.532157 59 6 0 -3.204257 -0.736763 2.798802 60 1 0 -3.014475 -1.234635 3.765311 61 1 0 -4.242514 -0.380132 2.812142 62 1 0 -2.521000 0.127006 2.716857 63 6 0 -2.960719 -2.071837 -1.422848 64 6 0 -4.356948 -2.643168 -1.738922 65 1 0 -4.230858 -3.433382 -2.501160 66 1 0 -5.036333 -1.888250 -2.160157 67 1 0 -4.841011 -3.100203 -0.862442 68 6 0 -2.377144 -1.411303 -2.698760 69 1 0 -2.334034 -2.196043 -3.475181 70 1 0 -1.355007 -1.043806 -2.519906 71 1 0 -2.977870 -0.585947 -3.095982 72 6 0 -2.006412 -3.252977 -1.124506 73 1 0 -1.904776 -3.841183 -2.053886 74 1 0 -2.384259 -3.928776 -0.345606 75 1 0 -1.005233 -2.891187 -0.842787 76 6 0 -4.302220 0.393163 -0.071513 77 6 0 -4.014041 1.620689 0.835222 78 1 0 -4.618218 2.461834 0.451602 79 1 0 -2.956062 1.919448 0.809383 80 1 0 -4.312325 1.459798 1.878269 81 6 0 -5.704809 -0.145819 0.276225 82 1 0 -6.431641 0.659446 0.063134 83 1 0 -5.802899 -0.396693 1.342507 84 1 0 -5.996519 -1.022933 -0.319014 85 6 0 -4.332658 0.937753 -1.520264 86 1 0 -5.027688 1.794374 -1.543328 87 1 0 -4.701180 0.197418 -2.242909 88 1 0 -3.336993 1.293419 -1.839349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113808 0.0744852 0.0600215 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.5965023609 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204668 LenP2D= 378993. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 0.000010 -0.000095 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 64060923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2861 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4283. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2861 991. Error on total polarization charges = 0.02633 SCF Done: E(RMN15L) = -4579.02304747 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204668 LenP2D= 378993. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000004518 0.000000060 -0.000000058 2 16 0.000000145 0.000002271 0.000007070 3 16 0.000012316 0.000002079 -0.000002981 4 16 0.000007525 -0.000006194 0.000002913 5 16 -0.000000898 -0.000000528 -0.000000470 6 16 -0.000001573 -0.000000235 -0.000002215 7 15 -0.000000716 -0.000002895 0.000000433 8 15 -0.000001631 0.000000962 -0.000001901 9 7 -0.000002886 0.000001234 0.000001980 10 7 -0.000003331 0.000001367 0.000001534 11 6 -0.000001872 -0.000003197 0.000001115 12 6 0.000002779 -0.000001037 0.000002237 13 1 0.000002078 0.000001278 0.000000278 14 1 -0.000001157 0.000003421 -0.000001239 15 1 0.000001141 0.000001193 -0.000000997 16 6 0.000003088 -0.000001372 -0.000001439 17 1 0.000003990 0.000002104 0.000003280 18 1 0.000003013 0.000000169 -0.000000522 19 1 0.000001261 -0.000001300 -0.000000352 20 6 0.000016355 0.000002076 -0.000010925 21 1 0.000013674 0.000001235 0.000020519 22 1 -0.000007647 -0.000022575 -0.000005405 23 1 -0.000016930 0.000018181 -0.000000162 24 6 0.000000227 -0.000002246 0.000003556 25 6 -0.000003074 -0.000002139 0.000001612 26 1 0.000003824 0.000003600 0.000005353 27 1 0.000006230 -0.000005475 -0.000000231 28 1 0.000000450 -0.000000191 0.000001329 29 6 0.000001444 -0.000000064 -0.000000408 30 1 -0.000003910 -0.000006714 0.000000868 31 1 0.000000244 -0.000003280 0.000000321 32 1 -0.000003223 0.000002236 0.000002631 33 6 0.000000207 -0.000002144 -0.000002465 34 1 0.000001084 -0.000000392 0.000001593 35 1 0.000003240 -0.000000900 0.000003450 36 1 -0.000002098 -0.000002754 0.000002445 37 6 -0.000000375 -0.000001976 -0.000000056 38 6 0.000001045 -0.000001664 -0.000001715 39 1 -0.000002309 -0.000001273 -0.000000388 40 1 -0.000000451 0.000001727 -0.000000455 41 1 0.000000848 0.000000580 -0.000001274 42 6 0.000001352 -0.000002796 -0.000002375 43 1 -0.000001360 -0.000000902 -0.000001903 44 1 0.000000320 0.000001099 0.000002672 45 1 -0.000002825 0.000001281 0.000001435 46 6 -0.000001599 -0.000002502 -0.000001744 47 1 -0.000003871 -0.000003171 0.000000559 48 1 -0.000000269 -0.000002957 -0.000000268 49 1 -0.000001929 -0.000000237 0.000000213 50 6 -0.000002504 0.000001672 0.000000158 51 6 0.000003308 -0.000002436 -0.000004492 52 1 -0.000001576 -0.000002040 -0.000004356 53 1 -0.000008128 -0.000010318 0.000000267 54 1 -0.000007062 0.000006448 0.000006388 55 6 -0.000006770 -0.000001760 -0.000005839 56 1 -0.000003585 -0.000001102 -0.000006559 57 1 -0.000005365 0.000007588 0.000002327 58 1 0.000006577 -0.000002307 0.000000156 59 6 0.000001992 -0.000008129 -0.000001578 60 1 -0.000004044 -0.000008476 0.000003197 61 1 -0.000005019 0.000001338 0.000000554 62 1 0.000002655 -0.000009709 0.000009338 63 6 0.000000924 0.000000747 -0.000001642 64 6 -0.000001918 0.000003290 -0.000003900 65 1 -0.000000926 0.000005172 -0.000000065 66 1 0.000002117 0.000002231 -0.000000870 67 1 -0.000000861 0.000002674 -0.000004624 68 6 -0.000003354 -0.000002622 0.000009415 69 1 -0.000000896 -0.000006191 -0.000007379 70 1 0.000015018 0.000004507 0.000004203 71 1 -0.000006827 0.000015403 -0.000002364 72 6 -0.000001578 0.000001436 -0.000002372 73 1 -0.000001024 0.000002442 -0.000000295 74 1 -0.000001857 -0.000000182 -0.000001264 75 1 -0.000001650 -0.000000350 -0.000000191 76 6 0.000003949 -0.000006077 -0.000008990 77 6 0.000065524 0.000151919 0.000097083 78 1 0.000122972 -0.000140116 0.000080358 79 1 -0.000240654 -0.000049190 0.000022078 80 1 0.000051676 0.000064948 -0.000202554 81 6 -0.000001219 -0.000001164 -0.000002655 82 1 0.000002113 -0.000002127 -0.000002022 83 1 0.000000364 0.000004754 -0.000002397 84 1 0.000002576 0.000003174 0.000003497 85 6 -0.000001216 0.000002532 -0.000002916 86 1 0.000003983 0.000003079 0.000002624 87 1 -0.000001135 0.000003985 -0.000000738 88 1 -0.000003042 -0.000000090 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240654 RMS 0.000026976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 11 13 14 DE= -1.12D-07 DEPred=-3.65D-07 R= 3.06D-01 Trust test= 3.06D-01 RLast= 3.53D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 1 0 1 0 -1 0 0 -1 1 1 0 Eigenvalues --- 0.00012 0.00033 0.00044 0.00058 0.00059 Eigenvalues --- 0.00071 0.00078 0.00100 0.00116 0.00126 Eigenvalues --- 0.00130 0.00169 0.00179 0.00188 0.00211 Eigenvalues --- 0.00212 0.00227 0.00273 0.00287 0.00297 Eigenvalues --- 0.00313 0.00323 0.00328 0.00334 0.00452 Eigenvalues --- 0.00459 0.00499 0.00554 0.00555 0.00572 Eigenvalues --- 0.00607 0.00620 0.00625 0.00637 0.00647 Eigenvalues --- 0.00660 0.00684 0.00695 0.00698 0.00721 Eigenvalues --- 0.00734 0.00792 0.00802 0.00813 0.00835 Eigenvalues --- 0.00843 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01096 0.01116 0.01210 Eigenvalues --- 0.01229 0.01339 0.01342 0.01360 0.01382 Eigenvalues --- 0.01463 0.01488 0.01506 0.01555 0.01678 Eigenvalues --- 0.01703 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05886 0.05889 0.05914 0.05934 Eigenvalues --- 0.05949 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10757 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11014 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16883 0.16956 0.16994 0.17104 0.17453 Eigenvalues --- 0.17495 0.18009 0.18045 0.18056 0.18092 Eigenvalues --- 0.18246 0.18355 0.18823 0.19977 0.20028 Eigenvalues --- 0.20057 0.20114 0.21554 0.21607 0.23235 Eigenvalues --- 0.26157 0.26294 0.26395 0.26489 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37320 0.37539 Eigenvalues --- 0.38105 0.38808 0.38936 0.39005 0.39192 Eigenvalues --- 0.39248 0.39298 0.40044 0.40168 0.40254 Eigenvalues --- 0.40287 0.46148 0.48033 0.48056 0.48381 Eigenvalues --- 0.48537 0.52492 0.62730 0.62872 0.62908 Eigenvalues --- 0.63003 0.63442 0.63512 0.65903 0.66126 Eigenvalues --- 0.66687 0.66952 0.67069 0.67105 0.69678 Eigenvalues --- 0.69683 0.69837 0.69857 0.70352 0.70444 Eigenvalues --- 0.77138 0.77217 0.77484 0.79863 0.80103 Eigenvalues --- 0.80373 0.80542 0.80734 0.80802 0.80915 Eigenvalues --- 0.81116 0.81262 0.81573 0.81803 0.81893 Eigenvalues --- 0.81932 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82553 0.82616 0.82834 0.83281 0.85520 Eigenvalues --- 0.85730 0.85853 0.86066 0.86225 0.86457 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-3.76812634D-07 EMin= 1.16685769D-04 Quartic linear search produced a step of -0.44066. B after Tr= -0.000014 -0.000079 -0.000087 Rot= 1.000000 0.000010 -0.000001 -0.000002 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00035 0.00000 0.00003 -0.00001 -0.00000 -0.00036 Y1 1.79869 0.00000 0.00026 -0.00053 -0.00035 1.79834 Z1 0.02286 -0.00000 0.00029 -0.00027 -0.00010 0.02277 X2 0.24214 0.00000 0.00170 -0.00081 0.00085 0.24299 Y2 4.06372 0.00000 -0.00079 -0.00066 -0.00161 4.06211 Z2 -4.04681 0.00001 -0.00019 -0.00039 -0.00075 -4.04756 X3 -2.14084 0.00001 0.00153 -0.00038 0.00111 -2.13973 Y3 6.26772 0.00000 0.00030 -0.00042 -0.00025 6.26747 Z3 -1.97903 -0.00000 -0.00163 -0.00017 -0.00200 -1.98103 X4 0.06461 0.00001 0.00130 -0.00003 0.00122 0.06583 Y4 8.69189 -0.00001 0.00026 -0.00042 -0.00023 8.69165 Z4 0.14087 0.00000 -0.00136 -0.00059 -0.00220 0.13867 X5 2.16909 -0.00000 -0.00000 0.00015 0.00012 2.16921 Y5 6.11891 -0.00000 0.00033 -0.00037 -0.00006 6.11884 Z5 2.20353 -0.00000 0.00004 -0.00076 -0.00093 2.20260 X6 -0.31384 -0.00000 -0.00110 0.00041 -0.00071 -0.31455 Y6 3.92759 -0.00000 0.00123 -0.00030 0.00093 3.92852 Z6 4.15837 -0.00000 -0.00034 -0.00039 -0.00089 4.15748 X7 5.44478 -0.00000 -0.00015 0.00032 0.00016 5.44494 Y7 -1.57219 -0.00000 0.00002 0.00002 -0.00001 -1.57220 Z7 -0.04173 0.00000 0.00053 0.00002 0.00048 -0.04125 X8 -5.42452 -0.00000 -0.00002 -0.00016 -0.00019 -5.42471 Y8 -1.60969 0.00000 0.00027 -0.00027 -0.00010 -1.60979 Z8 0.04011 -0.00000 -0.00002 0.00006 -0.00000 0.04011 X9 2.86612 -0.00000 -0.00010 0.00006 -0.00005 2.86607 Y9 -0.07719 0.00000 0.00006 -0.00037 -0.00037 -0.07757 Z9 0.10744 0.00000 0.00115 -0.00053 0.00052 0.10796 X10 -2.83047 -0.00000 -0.00021 0.00019 -0.00004 -2.83051 Y10 -0.13978 0.00000 0.00061 -0.00087 -0.00035 -0.14013 Z10 -0.11437 0.00000 0.00005 0.00031 0.00028 -0.11409 X11 6.58532 -0.00000 0.00036 0.00016 0.00052 6.58584 Y11 -2.08119 -0.00000 -0.00040 0.00118 0.00079 -2.08040 Z11 3.31275 0.00000 0.00029 0.00024 0.00046 3.31321 X12 7.55972 0.00000 0.00091 -0.00053 0.00038 7.56010 Y12 0.47063 -0.00000 -0.00065 0.00170 0.00109 0.47172 Z12 4.36164 0.00000 0.00042 -0.00040 -0.00010 4.36154 X13 7.92848 0.00000 0.00110 -0.00070 0.00040 7.92888 Y13 0.20402 0.00000 -0.00091 0.00239 0.00156 0.20558 Z13 6.39777 0.00000 0.00035 -0.00028 -0.00004 6.39773 X14 6.11408 -0.00000 0.00115 -0.00082 0.00032 6.11440 Y14 1.96191 0.00000 -0.00036 0.00133 0.00100 1.96291 Z14 4.15932 -0.00000 0.00072 -0.00101 -0.00044 4.15888 X15 9.33086 0.00000 0.00093 -0.00056 0.00037 9.33123 Y15 1.10119 0.00000 -0.00087 0.00182 0.00098 1.10217 Z15 3.48394 -0.00000 0.00029 -0.00039 -0.00024 3.48370 X16 8.67856 0.00000 0.00018 0.00061 0.00081 8.67937 Y16 -4.08190 -0.00000 -0.00070 0.00177 0.00109 -4.08081 Z16 3.63785 -0.00000 -0.00031 0.00097 0.00063 3.63848 X17 9.32570 0.00000 0.00068 0.00038 0.00109 9.32679 Y17 -4.00561 0.00000 -0.00091 0.00246 0.00163 -4.00398 Z17 5.62180 0.00000 -0.00046 0.00102 0.00053 5.62233 X18 10.33048 0.00000 -0.00007 0.00066 0.00061 10.33108 Y18 -3.73837 0.00000 -0.00083 0.00186 0.00104 -3.73734 Z18 2.42415 -0.00000 -0.00069 0.00106 0.00033 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X79 -5.59486 -0.00024 -0.00217 0.00100 -0.00120 -5.59606 Y79 3.60948 -0.00005 0.00454 -0.00037 0.00409 3.61358 Z79 1.60102 0.00002 -0.00687 0.00101 -0.00600 1.59502 X80 -8.15918 0.00005 0.00575 0.00210 0.00784 -8.15134 Y80 2.70180 0.00006 -0.00057 -0.00062 -0.00124 2.70056 Z80 3.60193 -0.00020 0.00003 0.00130 0.00121 3.60314 X81 -10.77678 -0.00000 -0.00000 0.00018 0.00017 -10.77661 Y81 -0.29058 -0.00000 -0.00050 0.00117 0.00055 -0.29003 Z81 0.52141 -0.00000 0.00005 0.00083 0.00082 0.52223 X82 -12.15367 0.00000 -0.00044 0.00066 0.00020 -12.15346 Y82 1.23371 -0.00000 -0.00119 0.00177 0.00045 1.23416 Z82 0.14053 -0.00000 -0.00109 0.00152 0.00036 0.14088 X83 -10.96457 0.00000 -0.00001 0.00028 0.00027 -10.96430 Y83 -0.79734 0.00000 0.00074 0.00060 0.00125 -0.79609 Z83 2.52819 -0.00000 0.00036 0.00069 0.00101 2.52920 X84 -11.32147 0.00000 0.00061 -0.00055 0.00005 -11.32142 Y84 -1.93135 0.00000 -0.00143 0.00174 0.00017 -1.93118 Z84 -0.63084 0.00000 0.00110 0.00036 0.00144 -0.62939 X85 -8.18310 -0.00000 -0.00049 0.00039 -0.00013 -8.18323 Y85 1.81806 0.00000 -0.00048 0.00149 0.00084 1.81890 Z85 -2.83538 -0.00000 -0.00050 0.00120 0.00060 -2.83479 X86 -9.50081 0.00000 -0.00017 0.00072 0.00051 -9.50030 Y86 3.43381 0.00000 -0.00023 0.00176 0.00135 3.43516 Z86 -2.85555 0.00000 -0.00046 0.00196 0.00136 -2.85418 X87 -8.87319 -0.00000 -0.00093 0.00004 -0.00092 -8.87411 Y87 0.43920 0.00000 -0.00048 0.00218 0.00151 0.44071 Z87 -4.22450 -0.00000 -0.00027 0.00068 0.00034 -4.22416 X88 -6.30228 -0.00000 -0.00045 0.00044 -0.00004 -6.30232 Y88 2.50477 -0.00000 -0.00086 0.00138 0.00035 2.50513 Z88 -3.42399 0.00000 -0.00081 0.00132 0.00039 -3.42360 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007836 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-3.216651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000302 0.939833 -0.015466 2 16 0 0.128241 2.103292 -2.188256 3 16 0 -1.127285 3.290949 -1.110865 4 16 0 0.045564 4.588018 -0.011741 5 16 0 1.156948 3.240818 1.099679 6 16 0 -0.158614 2.101897 2.154788 7 15 0 2.876799 -0.852169 -0.026636 8 15 0 -2.875113 -0.855246 0.027569 9 7 0 1.514473 -0.056270 0.042411 10 7 0 -1.500327 -0.082771 -0.068876 11 6 0 3.483210 -1.094764 1.751346 12 6 0 4.003583 0.262887 2.283754 13 1 0 4.200416 0.138511 3.362976 14 1 0 3.240536 1.052343 2.165523 15 1 0 4.940845 0.586509 1.812251 16 6 0 4.588446 -2.153595 1.938058 17 1 0 4.933181 -2.097353 2.986444 18 1 0 5.461757 -1.984440 1.291200 19 1 0 4.222837 -3.176831 1.769543 20 6 0 2.289335 -1.435345 2.680929 21 1 0 2.686318 -1.457042 3.711752 22 1 0 1.824580 -2.408630 2.486489 23 1 0 1.514915 -0.653965 2.625216 24 6 0 2.577367 -2.525415 -0.870844 25 6 0 1.768344 -3.399097 0.115490 26 1 0 1.400552 -4.283564 -0.434106 27 1 0 0.897187 -2.849302 0.505586 28 1 0 2.374218 -3.760596 0.957334 29 6 0 1.659613 -2.326382 -2.107450 30 1 0 1.206459 -3.304889 -2.348818 31 1 0 2.202603 -1.990168 -2.998106 32 1 0 0.844050 -1.615666 -1.895837 33 6 0 3.830581 -3.313751 -1.299687 34 1 0 3.493643 -4.299176 -1.670559 35 1 0 4.529688 -3.493201 -0.469281 36 1 0 4.377889 -2.826922 -2.119277 37 6 0 4.134586 0.139570 -1.031211 38 6 0 5.602346 -0.300983 -0.854663 39 1 0 6.208881 0.247468 -1.597949 40 1 0 5.751660 -1.376531 -1.032021 41 1 0 6.000992 -0.054205 0.139768 42 6 0 4.001449 1.649654 -0.712677 43 1 0 4.773865 2.169988 -1.307457 44 1 0 4.150765 1.914961 0.339446 45 1 0 3.014169 2.020862 -1.026931 46 6 0 3.771954 0.035946 -2.531863 47 1 0 4.362799 0.801459 -3.064998 48 1 0 2.702951 0.252655 -2.702959 49 1 0 4.024189 -0.938839 -2.970075 50 6 0 -2.948146 -1.775367 1.680382 51 6 0 -1.566006 -2.389359 2.010601 52 1 0 -1.618206 -2.769850 3.046251 53 1 0 -0.771827 -1.624382 1.962216 54 1 0 -1.289719 -3.231280 1.365368 55 6 0 -4.030240 -2.869645 1.778581 56 1 0 -4.053596 -3.226741 2.824268 57 1 0 -3.814140 -3.737979 1.140126 58 1 0 -5.036017 -2.498409 1.531663 59 6 0 -3.204177 -0.738114 2.799169 60 1 0 -3.014801 -1.236885 3.765287 61 1 0 -4.242205 -0.380836 2.812717 62 1 0 -2.520333 0.125250 2.717987 63 6 0 -2.961345 -2.070915 -1.423330 64 6 0 -4.357788 -2.641598 -1.739640 65 1 0 -4.232021 -3.431372 -2.502378 66 1 0 -5.036964 -1.886206 -2.160339 67 1 0 -4.841930 -3.099025 -0.863414 68 6 0 -2.377614 -1.409921 -2.698930 69 1 0 -2.335078 -2.194223 -3.475842 70 1 0 -1.355225 -1.043108 -2.520003 71 1 0 -2.977943 -0.583961 -3.095539 72 6 0 -2.007451 -3.252566 -1.125694 73 1 0 -1.906115 -3.840283 -2.055412 74 1 0 -2.385501 -3.928671 -0.347160 75 1 0 -1.006096 -2.891345 -0.843839 76 6 0 -4.302152 0.393771 -0.070935 77 6 0 -4.013516 1.621025 0.835925 78 1 0 -4.620325 2.461084 0.454898 79 1 0 -2.956529 1.921715 0.806860 80 1 0 -4.308010 1.459180 1.879549 81 6 0 -5.704773 -0.144983 0.276988 82 1 0 -6.431518 0.660342 0.063865 83 1 0 -5.802785 -0.395718 1.343308 84 1 0 -5.996656 -1.022128 -0.318108 85 6 0 -4.332751 0.939013 -1.519435 86 1 0 -5.027358 1.795987 -1.541873 87 1 0 -4.701790 0.199232 -2.242374 88 1 0 -3.337017 1.294398 -1.838587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113813 0.0744817 0.0600196 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.5366762942 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204662 LenP2D= 378983. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000011 0.000056 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 64060923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3966. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 4091 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3222 970. Error on total polarization charges = 0.02633 SCF Done: E(RMN15L) = -4579.02304788 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204662 LenP2D= 378983. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000001008 0.000000227 0.000001206 2 16 0.000005105 0.000000169 0.000002689 3 16 0.000007810 0.000003294 -0.000001683 4 16 0.000007719 0.000000021 0.000001704 5 16 0.000003113 -0.000001480 0.000002639 6 16 -0.000001885 -0.000000843 0.000000343 7 15 -0.000000237 -0.000002394 0.000000667 8 15 -0.000001492 0.000002648 -0.000000805 9 7 -0.000001281 -0.000001913 0.000001431 10 7 0.000001019 0.000003218 0.000001275 11 6 0.000000403 -0.000000631 0.000000326 12 6 0.000000446 -0.000000947 -0.000000574 13 1 0.000001131 0.000000718 0.000000322 14 1 0.000001218 -0.000000936 -0.000000045 15 1 -0.000001318 -0.000000282 -0.000000260 16 6 0.000001153 -0.000001504 -0.000000615 17 1 0.000002087 0.000000699 0.000000668 18 1 -0.000000380 0.000000282 0.000000652 19 1 0.000001888 0.000001623 0.000001075 20 6 -0.000001024 -0.000002006 0.000001169 21 1 0.000000489 0.000000703 0.000000149 22 1 0.000003610 0.000001680 0.000002851 23 1 0.000002613 -0.000003431 0.000000568 24 6 0.000000656 -0.000001757 0.000001364 25 6 0.000000152 -0.000000999 0.000000542 26 1 0.000000369 -0.000001551 0.000001594 27 1 0.000000310 -0.000001120 0.000002434 28 1 0.000002028 -0.000001043 0.000002482 29 6 -0.000000072 -0.000001217 0.000000766 30 1 -0.000001347 -0.000003424 0.000001527 31 1 0.000000211 -0.000002602 0.000000313 32 1 -0.000000741 -0.000000534 0.000001363 33 6 -0.000000554 -0.000002061 -0.000000219 34 1 0.000000547 -0.000000280 0.000001853 35 1 0.000001125 -0.000000905 0.000001400 36 1 -0.000000911 -0.000001738 0.000001220 37 6 -0.000000424 -0.000001656 0.000000524 38 6 -0.000000344 -0.000001857 -0.000000725 39 1 -0.000001260 -0.000000797 -0.000001479 40 1 -0.000000388 -0.000000163 -0.000000374 41 1 0.000000325 0.000000145 -0.000000746 42 6 -0.000000152 -0.000001505 -0.000000103 43 1 -0.000001331 -0.000000934 -0.000001355 44 1 -0.000000003 -0.000000497 -0.000001367 45 1 -0.000000418 -0.000000832 -0.000000147 46 6 -0.000001147 -0.000002283 -0.000000595 47 1 -0.000002397 -0.000001872 -0.000000434 48 1 -0.000001235 -0.000002175 0.000000125 49 1 -0.000001527 -0.000000896 0.000000424 50 6 -0.000003399 -0.000000330 -0.000000750 51 6 -0.000000640 -0.000002787 -0.000000642 52 1 -0.000001589 -0.000001780 -0.000001819 53 1 -0.000002112 -0.000002200 -0.000000134 54 1 -0.000002653 -0.000000005 0.000000269 55 6 -0.000003175 0.000000459 -0.000003612 56 1 -0.000002194 -0.000002019 -0.000002051 57 1 -0.000002244 0.000000746 -0.000003139 58 1 -0.000001635 0.000000340 -0.000002215 59 6 -0.000000241 -0.000008525 -0.000002740 60 1 -0.000002294 -0.000010207 0.000006742 61 1 -0.000008898 0.000001876 0.000000086 62 1 0.000007090 0.000003557 0.000004352 63 6 -0.000000220 0.000003015 -0.000000656 64 6 -0.000000620 0.000003505 -0.000002084 65 1 0.000000146 0.000002349 -0.000002537 66 1 -0.000000031 0.000003781 -0.000002018 67 1 -0.000000844 0.000002037 -0.000002249 68 6 0.000000097 0.000001789 0.000002656 69 1 -0.000000658 0.000000187 -0.000002949 70 1 0.000004882 0.000000951 0.000002042 71 1 -0.000000119 0.000006948 -0.000000028 72 6 -0.000001136 0.000001008 -0.000001090 73 1 0.000000191 0.000001520 -0.000002052 74 1 -0.000001866 -0.000000452 -0.000001455 75 1 0.000000836 0.000000396 0.000001182 76 6 0.000002390 0.000001192 -0.000003620 77 6 0.000016741 0.000019350 0.000001309 78 1 0.000013696 -0.000011624 -0.000001534 79 1 -0.000022928 -0.000008544 0.000013224 80 1 -0.000009356 0.000013015 -0.000018383 81 6 0.000000152 0.000002278 -0.000000539 82 1 -0.000000677 -0.000000390 -0.000002477 83 1 -0.000000158 0.000003610 0.000001044 84 1 0.000001331 -0.000000739 0.000002052 85 6 0.000002179 0.000002228 0.000000953 86 1 -0.000001920 0.000006918 0.000001527 87 1 -0.000002999 0.000001040 -0.000002982 88 1 0.000000212 0.000001143 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022928 RMS 0.000003697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 12 14 15 DE= -4.14D-07 DEPred=-3.22D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.96D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 1 0 1 0 -1 0 0 -1 1 1 0 Eigenvalues --- 0.00018 0.00036 0.00038 0.00058 0.00059 Eigenvalues --- 0.00069 0.00076 0.00101 0.00116 0.00126 Eigenvalues --- 0.00134 0.00169 0.00179 0.00189 0.00211 Eigenvalues --- 0.00212 0.00227 0.00272 0.00285 0.00297 Eigenvalues --- 0.00313 0.00323 0.00328 0.00335 0.00452 Eigenvalues --- 0.00459 0.00499 0.00554 0.00555 0.00572 Eigenvalues --- 0.00607 0.00619 0.00625 0.00637 0.00647 Eigenvalues --- 0.00660 0.00684 0.00694 0.00698 0.00721 Eigenvalues --- 0.00734 0.00792 0.00802 0.00813 0.00835 Eigenvalues --- 0.00843 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01096 0.01116 0.01210 Eigenvalues --- 0.01229 0.01339 0.01342 0.01360 0.01382 Eigenvalues --- 0.01463 0.01488 0.01506 0.01555 0.01678 Eigenvalues --- 0.01703 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05887 0.05889 0.05914 0.05934 Eigenvalues --- 0.05949 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10758 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11014 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16883 0.16956 0.16995 0.17104 0.17453 Eigenvalues --- 0.17495 0.18009 0.18045 0.18056 0.18092 Eigenvalues --- 0.18246 0.18356 0.18823 0.19977 0.20028 Eigenvalues --- 0.20057 0.20114 0.21554 0.21609 0.23235 Eigenvalues --- 0.26158 0.26295 0.26395 0.26489 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37320 0.37540 Eigenvalues --- 0.38106 0.38808 0.38936 0.39005 0.39193 Eigenvalues --- 0.39248 0.39300 0.40044 0.40169 0.40255 Eigenvalues --- 0.40288 0.46148 0.48033 0.48056 0.48381 Eigenvalues --- 0.48537 0.52492 0.62730 0.62872 0.62908 Eigenvalues --- 0.63005 0.63443 0.63513 0.65903 0.66127 Eigenvalues --- 0.66687 0.66952 0.67069 0.67106 0.69679 Eigenvalues --- 0.69683 0.69837 0.69857 0.70352 0.70444 Eigenvalues --- 0.77138 0.77217 0.77484 0.79863 0.80103 Eigenvalues --- 0.80373 0.80542 0.80734 0.80802 0.80915 Eigenvalues --- 0.81116 0.81262 0.81573 0.81803 0.81893 Eigenvalues --- 0.81933 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82553 0.82616 0.82834 0.83281 0.85520 Eigenvalues --- 0.85730 0.85853 0.86066 0.86225 0.86457 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-6.59221770D-07 EMin= 1.78987739D-04 Quartic linear search produced a step of 0.02970. B after Tr= -0.000091 -0.000125 0.000093 Rot= 1.000000 -0.000015 -0.000011 -0.000009 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00036 0.00000 -0.00000 0.00002 -0.00010 -0.00045 Y1 1.79834 0.00000 -0.00001 -0.00080 -0.00094 1.79740 Z1 0.02277 0.00000 -0.00000 -0.00033 -0.00018 0.02258 X2 0.24299 0.00001 0.00003 -0.00386 -0.00408 0.23890 Y2 4.06211 0.00000 -0.00005 0.00045 0.00041 4.06252 Z2 -4.04756 0.00000 -0.00002 0.00012 0.00031 -4.04725 X3 -2.13973 0.00001 0.00003 -0.00253 -0.00274 -2.14248 Y3 6.26747 0.00000 -0.00001 -0.00057 -0.00068 6.26679 Z3 -1.98103 -0.00000 -0.00006 0.00288 0.00314 -1.97789 X4 0.06583 0.00001 0.00004 -0.00118 -0.00138 0.06445 Y4 8.69165 0.00000 -0.00001 -0.00060 -0.00074 8.69092 Z4 0.13867 0.00000 -0.00007 0.00139 0.00168 0.14036 X5 2.16921 0.00000 0.00000 0.00093 0.00079 2.17000 Y5 6.11884 -0.00000 -0.00000 -0.00081 -0.00097 6.11787 Z5 2.20260 0.00000 -0.00003 -0.00101 -0.00080 2.20179 X6 -0.31455 -0.00000 -0.00002 0.00280 0.00271 -0.31184 Y6 3.92852 -0.00000 0.00003 -0.00166 -0.00188 3.92664 Z6 4.15748 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0.00112 0.00167 0.94167 X79 -5.59606 -0.00002 -0.00004 0.00400 0.00384 -5.59221 Y79 3.61358 -0.00001 0.00012 -0.00689 -0.00704 3.60653 Z79 1.59502 0.00001 -0.00018 0.01162 0.01176 1.60678 X80 -8.15134 -0.00001 0.00023 -0.00620 -0.00603 -8.15737 Y80 2.70056 0.00001 -0.00004 -0.00122 -0.00163 2.69893 Z80 3.60314 -0.00002 0.00004 0.00241 0.00280 3.60594 X81 -10.77661 0.00000 0.00001 -0.00000 -0.00007 -10.77668 Y81 -0.29003 0.00000 0.00002 0.00182 0.00150 -0.28853 Z81 0.52223 -0.00000 0.00002 0.00017 0.00051 0.52274 X82 -12.15346 -0.00000 0.00001 0.00127 0.00116 -12.15230 Y82 1.23416 -0.00000 0.00001 0.00369 0.00336 1.23751 Z82 0.14088 -0.00000 0.00001 0.00304 0.00344 0.14433 X83 -10.96430 -0.00000 0.00001 -0.00021 -0.00023 -10.96453 Y83 -0.79609 0.00000 0.00004 -0.00147 -0.00183 -0.79792 Z83 2.52920 0.00000 0.00003 -0.00069 -0.00036 2.52885 X84 -11.32142 0.00000 0.00000 -0.00156 -0.00163 -11.32305 Y84 -1.93118 -0.00000 0.00001 0.00433 0.00403 -1.92715 Z84 -0.62939 0.00000 0.00004 -0.00268 -0.00236 -0.63176 X85 -8.18323 0.00000 -0.00000 0.00150 0.00131 -8.18191 Y85 1.81890 0.00000 0.00002 0.00315 0.00299 1.82189 Z85 -2.83479 0.00000 0.00002 0.00246 0.00280 -2.83199 X86 -9.50030 -0.00000 0.00002 0.00106 0.00087 -9.49943 Y86 3.43516 0.00001 0.00004 0.00281 0.00265 3.43781 Z86 -2.85418 0.00000 0.00004 0.00336 0.00380 -2.85038 X87 -8.87411 -0.00000 -0.00003 0.00245 0.00224 -8.87187 Y87 0.44071 0.00000 0.00004 0.00419 0.00408 0.44479 Z87 -4.22416 -0.00000 0.00001 0.00095 0.00125 -4.22291 X88 -6.30232 0.00000 -0.00000 0.00150 0.00129 -6.30103 Y88 2.50513 0.00000 0.00001 0.00414 0.00402 2.50915 Z88 -3.42360 0.00000 0.00001 0.00376 0.00408 -3.41952 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.011760 0.001800 NO RMS Displacement 0.002740 0.001200 NO Predicted change in Energy=-3.259399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000308 0.939479 -0.015807 2 16 0 0.126132 2.103268 -2.188552 3 16 0 -1.128738 3.290524 -1.109886 4 16 0 0.044770 4.587788 -0.011755 5 16 0 1.157329 3.240680 1.098609 6 16 0 -0.157193 2.101431 2.154636 7 15 0 2.877171 -0.851981 -0.026802 8 15 0 -2.875093 -0.855590 0.027659 9 7 0 1.514611 -0.056405 0.041285 10 7 0 -1.500032 -0.083564 -0.068366 11 6 0 3.483427 -1.092620 1.751489 12 6 0 4.003134 0.265803 2.282584 13 1 0 4.199797 0.142646 3.361977 14 1 0 3.239801 1.054823 2.163359 15 1 0 4.940378 0.589280 1.810925 16 6 0 4.589112 -2.150769 1.939416 17 1 0 4.933629 -2.093330 2.987809 18 1 0 5.462474 -1.981842 1.292550 19 1 0 4.223987 -3.174343 1.771845 20 6 0 2.289570 -1.432856 2.681237 21 1 0 2.686381 -1.453177 3.712145 22 1 0 1.825459 -2.406641 2.487797 23 1 0 1.514689 -0.652022 2.624548 24 6 0 2.578379 -2.526164 -0.869405 25 6 0 1.769429 -3.399164 0.117608 26 1 0 1.402337 -4.284441 -0.431164 27 1 0 0.897790 -2.849399 0.506738 28 1 0 2.375165 -3.759425 0.960082 29 6 0 1.660734 -2.328674 -2.106325 30 1 0 1.207755 -3.307517 -2.346641 31 1 0 2.203732 -1.993355 -2.997310 32 1 0 0.845053 -1.617855 -1.895542 33 6 0 3.831959 -3.314471 -1.297232 34 1 0 3.495485 -4.300426 -1.667124 35 1 0 4.531004 -3.492750 -0.466525 36 1 0 4.379209 -2.828271 -2.117242 37 6 0 4.134656 0.139280 -1.032243 38 6 0 5.602578 -0.300528 -0.855194 39 1 0 6.208949 0.247406 -1.599000 40 1 0 5.752323 -1.376203 -1.031440 41 1 0 6.001056 -0.052572 0.139016 42 6 0 4.000965 1.649625 -0.715178 43 1 0 4.772953 2.169679 -1.310761 44 1 0 4.150583 1.916042 0.336625 45 1 0 3.013414 2.020132 -1.029425 46 6 0 3.772059 0.034045 -2.532793 47 1 0 4.362664 0.799199 -3.066714 48 1 0 2.702972 0.250255 -2.704083 49 1 0 4.024593 -0.941109 -2.970021 50 6 0 -2.948596 -1.776341 1.680010 51 6 0 -1.566713 -2.391006 2.010024 52 1 0 -1.619286 -2.772416 3.045323 53 1 0 -0.772335 -1.626145 1.962527 54 1 0 -1.290476 -3.232409 1.364075 55 6 0 -4.031134 -2.870239 1.777620 56 1 0 -4.054766 -3.227788 2.823151 57 1 0 -3.815303 -3.738374 1.138782 58 1 0 -5.036745 -2.498509 1.530718 59 6 0 -3.204286 -0.739379 2.799149 60 1 0 -3.014819 -1.238460 3.765101 61 1 0 -4.242273 -0.381971 2.812941 62 1 0 -2.520344 0.123950 2.718103 63 6 0 -2.961572 -2.070517 -1.423752 64 6 0 -4.358398 -2.639991 -1.740606 65 1 0 -4.233095 -3.429745 -2.503440 66 1 0 -5.036821 -1.883955 -2.161363 67 1 0 -4.843175 -3.097132 -0.864576 68 6 0 -2.376962 -1.409238 -2.698798 69 1 0 -2.337561 -2.192428 -3.477018 70 1 0 -1.353243 -1.046062 -2.520022 71 1 0 -2.974771 -0.580552 -3.093543 72 6 0 -2.008577 -3.253086 -1.126775 73 1 0 -1.907511 -3.840101 -2.056976 74 1 0 -2.387267 -3.929563 -0.348871 75 1 0 -1.006953 -2.892879 -0.844463 76 6 0 -4.301733 0.394081 -0.070172 77 6 0 -4.012613 1.620412 0.837921 78 1 0 -4.615851 2.462476 0.455160 79 1 0 -2.954479 1.918274 0.812666 80 1 0 -4.311184 1.458691 1.880643 81 6 0 -5.704716 -0.144178 0.277106 82 1 0 -6.430827 0.662087 0.065365 83 1 0 -5.802823 -0.396493 1.343043 84 1 0 -5.997384 -1.020125 -0.319371 85 6 0 -4.331967 0.940344 -1.518296 86 1 0 -5.026838 1.797116 -1.540364 87 1 0 -4.700483 0.200980 -2.241933 88 1 0 -3.336248 1.296258 -1.836828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113895 0.0744766 0.0600167 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.5067792114 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204663 LenP2D= 378976. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000059 -0.000021 -0.000035 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 63950067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 149. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3739 1048. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1573 1472. Error on total polarization charges = 0.02632 SCF Done: E(RMN15L) = -4579.02304818 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204663 LenP2D= 378976. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000002321 0.000000808 -0.000000216 2 16 0.000003344 0.000001794 0.000006040 3 16 0.000010167 0.000002241 -0.000005225 4 16 0.000007678 -0.000001510 0.000002313 5 16 0.000002165 0.000000224 0.000000742 6 16 -0.000004038 -0.000002199 -0.000000463 7 15 -0.000003181 -0.000001458 0.000000104 8 15 -0.000002062 0.000001533 -0.000001334 9 7 0.000000611 -0.000001931 0.000001570 10 7 -0.000001343 0.000004136 0.000001297 11 6 0.000000493 -0.000000115 0.000000677 12 6 0.000000665 -0.000001930 -0.000001818 13 1 0.000001669 -0.000000328 0.000000492 14 1 0.000003346 -0.000003182 0.000000272 15 1 -0.000004673 -0.000001884 0.000001693 16 6 0.000001813 -0.000003212 -0.000002948 17 1 0.000002341 -0.000000567 0.000000354 18 1 -0.000004246 -0.000001022 0.000002786 19 1 0.000002569 0.000004778 0.000001225 20 6 0.000002140 -0.000002582 -0.000003949 21 1 0.000003109 -0.000000133 0.000005446 22 1 0.000002922 -0.000001019 0.000001672 23 1 0.000000556 -0.000000768 0.000000017 24 6 0.000000548 -0.000003682 0.000002227 25 6 -0.000002618 -0.000000422 -0.000000490 26 1 0.000001197 0.000003211 0.000003310 27 1 0.000006022 -0.000004632 0.000000617 28 1 0.000001251 -0.000001011 0.000001717 29 6 0.000000305 -0.000001423 0.000000229 30 1 -0.000001032 -0.000002783 0.000000680 31 1 0.000000475 -0.000000947 -0.000001848 32 1 -0.000001893 0.000001414 0.000001809 33 6 -0.000002524 -0.000002846 -0.000002526 34 1 0.000000771 0.000003206 0.000002328 35 1 0.000000751 -0.000001289 0.000001429 36 1 -0.000003455 -0.000002797 0.000002288 37 6 -0.000000040 -0.000002160 0.000000373 38 6 -0.000000063 -0.000002671 -0.000000797 39 1 -0.000002607 -0.000001836 0.000000079 40 1 -0.000000857 0.000002545 0.000000152 41 1 0.000000323 -0.000000790 -0.000001725 42 6 0.000000414 -0.000001906 -0.000000476 43 1 -0.000002208 -0.000001557 0.000000214 44 1 -0.000000292 -0.000001008 -0.000002299 45 1 0.000001489 -0.000000216 0.000001372 46 6 -0.000000886 -0.000002828 -0.000001887 47 1 -0.000003845 -0.000003274 0.000001163 48 1 0.000000768 -0.000002320 -0.000000099 49 1 -0.000002079 0.000002610 0.000001821 50 6 -0.000001967 0.000001786 0.000000189 51 6 0.000002059 -0.000002527 -0.000001551 52 1 -0.000000446 0.000000240 -0.000004270 53 1 -0.000005984 -0.000004702 -0.000000274 54 1 -0.000004697 0.000005763 0.000005688 55 6 -0.000006237 -0.000001343 -0.000004980 56 1 -0.000002262 -0.000000910 -0.000005244 57 1 -0.000002882 0.000006380 0.000002527 58 1 0.000006496 -0.000002668 -0.000000143 59 6 0.000001527 -0.000005353 0.000000724 60 1 -0.000004434 -0.000006635 0.000002274 61 1 -0.000003105 0.000000581 0.000001058 62 1 0.000001857 -0.000007806 0.000009058 63 6 0.000000570 0.000000740 -0.000000638 64 6 -0.000000350 0.000002813 -0.000002736 65 1 0.000000562 0.000003094 -0.000000242 66 1 0.000001971 0.000001351 -0.000000855 67 1 0.000000050 0.000001465 -0.000002736 68 6 0.000001456 0.000003678 -0.000002592 69 1 0.000000606 0.000005298 0.000002763 70 1 -0.000002481 0.000000773 0.000000054 71 1 0.000003303 -0.000000290 0.000001750 72 6 -0.000000612 0.000002500 -0.000001085 73 1 0.000000772 0.000002418 -0.000000154 74 1 -0.000001384 -0.000000456 0.000000358 75 1 -0.000001429 0.000001341 0.000001058 76 6 0.000007073 -0.000004750 -0.000006078 77 6 0.000064273 0.000105336 0.000060359 78 1 0.000078905 -0.000092622 0.000050270 79 1 -0.000176654 -0.000036683 0.000015943 80 1 0.000025881 0.000047938 -0.000137232 81 6 0.000001380 -0.000000292 -0.000000143 82 1 -0.000000840 -0.000001844 -0.000003607 83 1 0.000001462 0.000004720 -0.000000579 84 1 0.000002547 -0.000000971 0.000003524 85 6 -0.000000443 0.000002857 -0.000001242 86 1 -0.000000047 0.000005225 0.000001126 87 1 -0.000003887 0.000000536 -0.000002771 88 1 -0.000000887 0.000000759 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176654 RMS 0.000018740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 11 12 13 14 15 16 DE= -3.01D-07 DEPred=-3.26D-07 R= 9.23D-01 Trust test= 9.23D-01 RLast= 4.45D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 0 1 0 1 0 -1 0 0 -1 1 1 0 Eigenvalues --- 0.00010 0.00027 0.00038 0.00055 0.00058 Eigenvalues --- 0.00062 0.00075 0.00101 0.00111 0.00126 Eigenvalues --- 0.00130 0.00169 0.00177 0.00188 0.00211 Eigenvalues --- 0.00212 0.00227 0.00272 0.00284 0.00297 Eigenvalues --- 0.00312 0.00321 0.00328 0.00333 0.00451 Eigenvalues --- 0.00459 0.00500 0.00554 0.00555 0.00572 Eigenvalues --- 0.00607 0.00619 0.00624 0.00637 0.00647 Eigenvalues --- 0.00660 0.00684 0.00694 0.00698 0.00721 Eigenvalues --- 0.00732 0.00792 0.00801 0.00813 0.00835 Eigenvalues --- 0.00843 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01096 0.01116 0.01210 Eigenvalues --- 0.01229 0.01339 0.01342 0.01360 0.01382 Eigenvalues --- 0.01463 0.01488 0.01506 0.01554 0.01678 Eigenvalues --- 0.01704 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05887 0.05889 0.05914 0.05934 Eigenvalues --- 0.05949 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10757 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11014 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16883 0.16956 0.16994 0.17104 0.17452 Eigenvalues --- 0.17494 0.18009 0.18044 0.18056 0.18092 Eigenvalues --- 0.18246 0.18355 0.18823 0.19976 0.20028 Eigenvalues --- 0.20056 0.20114 0.21554 0.21608 0.23235 Eigenvalues --- 0.26157 0.26293 0.26395 0.26489 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37319 0.37539 Eigenvalues --- 0.38105 0.38808 0.38936 0.39005 0.39192 Eigenvalues --- 0.39248 0.39298 0.40044 0.40167 0.40254 Eigenvalues --- 0.40287 0.46147 0.48033 0.48056 0.48381 Eigenvalues --- 0.48537 0.52492 0.62730 0.62871 0.62908 Eigenvalues --- 0.63003 0.63443 0.63512 0.65903 0.66125 Eigenvalues --- 0.66687 0.66951 0.67069 0.67105 0.69678 Eigenvalues --- 0.69683 0.69837 0.69857 0.70352 0.70444 Eigenvalues --- 0.77138 0.77218 0.77484 0.79864 0.80103 Eigenvalues --- 0.80373 0.80542 0.80734 0.80802 0.80915 Eigenvalues --- 0.81116 0.81262 0.81573 0.81803 0.81893 Eigenvalues --- 0.81932 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82553 0.82616 0.82834 0.83281 0.85520 Eigenvalues --- 0.85730 0.85853 0.86066 0.86225 0.86457 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-5.05840642D-07 EMin= 1.03964449D-04 Quartic linear search produced a step of 0.10914. B after Tr= 0.000047 -0.000078 -0.000165 Rot= 1.000000 0.000018 -0.000002 0.000005 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00045 0.00000 -0.00001 -0.00002 0.00003 -0.00042 Y1 1.79740 0.00000 -0.00010 -0.00061 -0.00079 1.79662 Z1 0.02258 -0.00000 -0.00002 -0.00047 -0.00072 0.02186 X2 0.23890 0.00000 -0.00045 -0.00075 -0.00113 0.23777 Y2 4.06252 0.00000 0.00004 -0.00099 -0.00118 4.06134 Z2 -4.04725 0.00001 0.00003 -0.00070 -0.00098 -4.04823 X3 -2.14248 0.00001 -0.00030 0.00028 0.00008 -2.14239 Y3 6.26679 0.00000 -0.00007 0.00006 -0.00014 6.26665 Z3 -1.97789 -0.00001 0.00034 -0.00070 -0.00073 -1.97862 X4 0.06445 0.00001 -0.00015 0.00120 0.00118 0.06562 Y4 8.69092 -0.00000 -0.00008 -0.00037 -0.00053 8.69039 Z4 0.14036 0.00000 0.00018 -0.00121 -0.00151 0.13885 X5 2.17000 0.00000 0.00009 0.00077 0.00097 2.17096 Y5 6.11787 0.00000 -0.00011 -0.00065 -0.00078 6.11709 Z5 2.20179 0.00000 -0.00009 -0.00118 -0.00166 2.20013 X6 -0.31184 -0.00000 0.00030 0.00058 0.00098 -0.31087 Y6 3.92664 -0.00000 -0.00021 -0.00012 -0.00026 3.92638 Z6 4.15804 -0.00000 0.00006 -0.00081 -0.00105 4.15700 X7 5.44542 -0.00000 0.00005 0.00023 0.00031 5.44574 Y7 -1.57228 -0.00000 -0.00001 -0.00026 -0.00040 -1.57268 Z7 -0.04178 0.00000 -0.00006 -0.00006 -0.00025 -0.04203 X8 -5.42489 -0.00000 -0.00002 -0.00045 -0.00044 -5.42533 Y8 -1.61055 0.00000 -0.00008 0.00007 -0.00004 -1.61059 Z8 0.04020 -0.00000 0.00001 0.00028 0.00021 0.04041 X9 2.86616 0.00000 0.00001 -0.00029 -0.00023 2.86593 Y9 -0.07817 -0.00000 -0.00007 -0.00106 -0.00122 -0.07940 Z9 0.10592 0.00000 -0.00022 -0.00115 -0.00155 0.10437 X10 -2.83012 -0.00000 0.00004 -0.00022 -0.00013 -2.83026 Y10 -0.14180 0.00000 -0.00018 -0.00032 -0.00056 -0.14236 Z10 -0.11299 0.00000 0.00012 0.00081 0.00078 -0.11221 X11 6.58605 0.00000 0.00002 -0.00008 -0.00002 6.58603 Y11 -2.07744 -0.00000 0.00032 0.00200 0.00230 -2.07514 Z11 3.31321 0.00000 0.00000 0.00040 0.00028 3.31349 X12 7.55915 0.00000 -0.00010 -0.00162 -0.00166 7.55750 Y12 0.47595 -0.00000 0.00046 0.00309 0.00356 0.47951 Z12 4.35953 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0.00005 0.00018 0.00599 0.00588 0.94754 X79 -5.59221 -0.00018 0.00042 -0.00031 0.00019 -5.59202 Y79 3.60653 -0.00004 -0.00077 0.00180 0.00106 3.60759 Z79 1.60678 0.00002 0.00128 -0.00106 -0.00005 1.60672 X80 -8.15737 0.00003 -0.00066 0.00539 0.00482 -8.15255 Y80 2.69893 0.00005 -0.00018 -0.00147 -0.00152 2.69741 Z80 3.60594 -0.00014 0.00031 0.00284 0.00292 3.60886 X81 -10.77668 0.00000 -0.00001 0.00009 0.00013 -10.77655 Y81 -0.28853 -0.00000 0.00016 0.00091 0.00112 -0.28741 Z81 0.52274 -0.00000 0.00006 0.00219 0.00213 0.52486 X82 -12.15230 -0.00000 0.00013 0.00013 0.00032 -12.15199 Y82 1.23751 -0.00000 0.00037 0.00106 0.00147 1.23898 Z82 0.14433 -0.00000 0.00038 0.00266 0.00287 0.14720 X83 -10.96453 0.00000 -0.00002 0.00054 0.00056 -10.96396 Y83 -0.79792 0.00000 -0.00020 0.00074 0.00065 -0.79727 Z83 2.52885 -0.00000 -0.00004 0.00218 0.00204 2.53089 X84 -11.32305 0.00000 -0.00018 -0.00034 -0.00049 -11.32353 Y84 -1.92715 -0.00000 0.00044 0.00107 0.00152 -1.92563 Z84 -0.63176 0.00000 -0.00026 0.00217 0.00186 -0.62990 X85 -8.18191 -0.00000 0.00014 -0.00074 -0.00055 -8.18246 Y85 1.82189 0.00000 0.00033 0.00249 0.00272 1.82461 Z85 -2.83199 -0.00000 0.00031 0.00243 0.00254 -2.82945 X86 -9.49943 -0.00000 0.00009 -0.00084 -0.00067 -9.50011 Y86 3.43781 0.00001 0.00029 0.00245 0.00265 3.44046 Z86 -2.85038 0.00000 0.00041 0.00402 0.00418 -2.84620 X87 -8.87187 -0.00000 0.00024 -0.00092 -0.00064 -8.87251 Y87 0.44479 0.00000 0.00045 0.00355 0.00385 0.44864 Z87 -4.22291 -0.00000 0.00014 0.00146 0.00145 -4.22146 X88 -6.30103 -0.00000 0.00014 -0.00097 -0.00077 -6.30180 Y88 2.50915 0.00000 0.00044 0.00318 0.00347 2.51262 Z88 -3.41952 0.00000 0.00045 0.00259 0.00281 -3.41672 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007373 0.001800 NO RMS Displacement 0.002387 0.001200 NO Predicted change in Energy=-2.255873D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000297 0.939169 -0.015853 2 16 0 0.125561 2.103165 -2.188504 3 16 0 -1.128673 3.290777 -1.109519 4 16 0 0.045408 4.587607 -0.011524 5 16 0 1.157816 3.240141 1.098525 6 16 0 -0.156733 2.100986 2.154629 7 15 0 2.877289 -0.852113 -0.026888 8 15 0 -2.875374 -0.855472 0.027699 9 7 0 1.514445 -0.056980 0.040645 10 7 0 -1.500140 -0.083715 -0.067844 11 6 0 3.483336 -1.091665 1.751628 12 6 0 4.002180 0.267307 2.282123 13 1 0 4.198702 0.144840 3.361621 14 1 0 3.238460 1.055842 2.162310 15 1 0 4.939334 0.591024 1.810478 16 6 0 4.589557 -2.149102 1.940334 17 1 0 4.933747 -2.090988 2.988800 18 1 0 5.463001 -1.979980 1.293653 19 1 0 4.225039 -3.172946 1.773138 20 6 0 2.289498 -1.432164 2.681294 21 1 0 2.686016 -1.451338 3.712337 22 1 0 1.826339 -2.406512 2.488487 23 1 0 1.513955 -0.652070 2.623779 24 6 0 2.579296 -2.526809 -0.868754 25 6 0 1.770477 -3.399707 0.118451 26 1 0 1.404073 -4.285462 -0.429997 27 1 0 0.898385 -2.850249 0.507014 28 1 0 2.376149 -3.759221 0.961300 29 6 0 1.661857 -2.330301 -2.105982 30 1 0 1.209247 -3.309422 -2.345838 31 1 0 2.204915 -1.995307 -2.997057 32 1 0 0.845917 -1.619606 -1.895751 33 6 0 3.833322 -3.314790 -1.295861 34 1 0 3.497399 -4.301116 -1.665239 35 1 0 4.532266 -3.492242 -0.464892 36 1 0 4.380520 -2.828818 -2.116033 37 6 0 4.134562 0.139138 -1.032632 38 6 0 5.602633 -0.299960 -0.855092 39 1 0 6.208881 0.247771 -1.599143 40 1 0 5.752877 -1.375675 -1.030631 41 1 0 6.000842 -0.051194 0.139026 42 6 0 4.000291 1.649597 -0.716386 43 1 0 4.772090 2.169605 -1.312249 44 1 0 4.149831 1.916626 0.335268 45 1 0 3.012622 2.019614 -1.030808 46 6 0 3.772238 0.032975 -2.533185 47 1 0 4.362608 0.798081 -3.067419 48 1 0 2.703091 0.248663 -2.704762 49 1 0 4.025238 -0.942297 -2.969860 50 6 0 -2.949178 -1.777670 1.679250 51 6 0 -1.567493 -2.393209 2.008473 52 1 0 -1.620014 -2.775509 3.043438 53 1 0 -0.772817 -1.628628 1.961476 54 1 0 -1.291765 -3.234159 1.361746 55 6 0 -4.032111 -2.871285 1.775777 56 1 0 -4.055646 -3.230110 2.820865 57 1 0 -3.816759 -3.738708 1.135841 58 1 0 -5.037627 -2.498890 1.529563 59 6 0 -3.204342 -0.741900 2.799598 60 1 0 -3.015552 -1.242391 3.764947 61 1 0 -4.242013 -0.383613 2.813629 62 1 0 -2.519612 0.120918 2.719854 63 6 0 -2.962184 -2.069215 -1.424618 64 6 0 -4.359336 -2.637568 -1.742102 65 1 0 -4.234465 -3.426757 -2.505582 66 1 0 -5.037262 -1.880766 -2.162262 67 1 0 -4.844472 -3.095135 -0.866497 68 6 0 -2.376999 -1.407059 -2.698943 69 1 0 -2.340349 -2.188912 -3.478655 70 1 0 -1.352141 -1.047029 -2.520254 71 1 0 -2.972747 -0.575891 -3.091609 72 6 0 -2.009882 -3.252669 -1.128869 73 1 0 -1.908965 -3.838522 -2.059824 74 1 0 -2.389104 -3.929962 -0.351926 75 1 0 -1.008063 -2.893429 -0.845903 76 6 0 -4.301665 0.394673 -0.069104 77 6 0 -4.011926 1.620290 0.839738 78 1 0 -4.616118 2.462131 0.458806 79 1 0 -2.954406 1.918824 0.813087 80 1 0 -4.308692 1.457705 1.882536 81 6 0 -5.704689 -0.143446 0.278234 82 1 0 -6.430687 0.663059 0.067021 83 1 0 -5.802590 -0.396210 1.344079 84 1 0 -5.997681 -1.019066 -0.318562 85 6 0 -4.332248 0.942252 -1.516731 86 1 0 -5.027174 1.799014 -1.537781 87 1 0 -4.700805 0.203621 -2.241102 88 1 0 -3.336635 1.298619 -1.835039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113931 0.0744696 0.0600126 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.4016502527 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204661 LenP2D= 378968. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000002 0.000014 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 63922368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 713. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3912 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 713. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3912 2515. Error on total polarization charges = 0.02632 SCF Done: E(RMN15L) = -4579.02304833 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204661 LenP2D= 378968. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000000717 0.000000597 0.000001263 2 16 0.000005940 -0.000000678 0.000000429 3 16 0.000006649 0.000003060 -0.000000235 4 16 0.000006960 0.000000554 -0.000000125 5 16 0.000002553 -0.000001228 0.000002060 6 16 -0.000001200 0.000001495 0.000000155 7 15 0.000000643 -0.000002856 0.000001253 8 15 -0.000000975 0.000003322 0.000000108 9 7 -0.000001606 -0.000001107 0.000001845 10 7 0.000000250 0.000001872 0.000000740 11 6 -0.000000350 -0.000002870 0.000000946 12 6 0.000001009 -0.000002173 0.000002608 13 1 0.000001257 -0.000001107 -0.000000301 14 1 -0.000000089 0.000000421 0.000000677 15 1 0.000003211 -0.000000470 -0.000001202 16 6 0.000000292 -0.000001910 0.000000950 17 1 0.000001172 -0.000000794 -0.000000303 18 1 0.000002215 -0.000001098 -0.000001888 19 1 -0.000000480 -0.000002632 -0.000000419 20 6 0.000004710 -0.000000329 -0.000000144 21 1 0.000004001 -0.000000437 0.000004684 22 1 -0.000002966 -0.000008322 -0.000000948 23 1 -0.000004726 0.000004606 0.000001081 24 6 -0.000000747 -0.000000187 0.000000487 25 6 -0.000002085 -0.000002556 0.000001730 26 1 -0.000000210 0.000001164 0.000002371 27 1 0.000000577 -0.000001203 0.000000904 28 1 -0.000001354 -0.000000245 -0.000001071 29 6 -0.000000198 0.000000722 0.000001176 30 1 -0.000003736 -0.000002337 0.000000925 31 1 -0.000000454 -0.000001662 0.000001053 32 1 -0.000001599 0.000001193 0.000000995 33 6 -0.000000521 -0.000001609 -0.000000180 34 1 -0.000001340 -0.000000660 0.000000141 35 1 -0.000000592 -0.000000896 -0.000000400 36 1 -0.000001282 -0.000001178 0.000000369 37 6 -0.000000514 -0.000001011 0.000000678 38 6 -0.000000159 -0.000002261 0.000000044 39 1 -0.000000525 -0.000001049 -0.000001054 40 1 -0.000001079 -0.000000824 -0.000000689 41 1 -0.000000019 -0.000001069 -0.000000958 42 6 0.000000680 -0.000002261 0.000000803 43 1 0.000000381 -0.000000781 -0.000000347 44 1 0.000000896 -0.000000573 0.000001797 45 1 -0.000000929 -0.000000202 0.000001618 46 6 -0.000000900 -0.000001260 0.000001269 47 1 -0.000001361 -0.000000303 0.000000197 48 1 -0.000001865 -0.000000756 0.000001172 49 1 -0.000001688 -0.000001166 -0.000000101 50 6 -0.000002489 0.000000054 0.000000047 51 6 -0.000001974 0.000000356 0.000000120 52 1 -0.000001019 0.000000527 -0.000000219 53 1 -0.000000413 0.000000020 -0.000000119 54 1 -0.000000532 0.000000179 -0.000000146 55 6 -0.000001046 0.000001936 -0.000002623 56 1 -0.000000797 -0.000000740 -0.000000498 57 1 -0.000000653 0.000001499 -0.000001214 58 1 -0.000000249 0.000000296 -0.000001309 59 6 -0.000001832 -0.000006028 -0.000005247 60 1 -0.000000337 -0.000006665 0.000006688 61 1 -0.000006862 0.000001455 -0.000000821 62 1 0.000005789 0.000008575 -0.000000824 63 6 -0.000000039 0.000001197 -0.000000079 64 6 0.000001399 0.000002362 -0.000001270 65 1 0.000001676 0.000001301 -0.000001412 66 1 0.000000812 0.000000863 -0.000001069 67 1 0.000000667 0.000000118 -0.000000906 68 6 0.000003593 0.000007121 -0.000007947 69 1 0.000002398 0.000009556 0.000006581 70 1 -0.000009939 -0.000000808 -0.000002182 71 1 0.000007987 -0.000009268 0.000003644 72 6 0.000000322 0.000002347 -0.000000477 73 1 0.000001990 0.000002351 0.000000309 74 1 0.000000264 0.000001361 -0.000000820 75 1 -0.000000049 0.000001292 0.000000595 76 6 -0.000001949 0.000003087 -0.000000428 77 6 -0.000015400 -0.000032620 -0.000024027 78 1 -0.000028094 0.000035347 -0.000027700 79 1 0.000061053 0.000010019 0.000005817 80 1 -0.000021434 -0.000007905 0.000035633 81 6 -0.000000376 0.000002504 -0.000001705 82 1 0.000000009 -0.000001816 -0.000002510 83 1 -0.000000993 0.000001997 0.000000683 84 1 0.000001361 -0.000000923 0.000001513 85 6 0.000001619 0.000001631 0.000000071 86 1 -0.000000725 0.000002036 -0.000000308 87 1 -0.000001120 0.000000880 -0.000001398 88 1 -0.000001180 -0.000000442 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061053 RMS 0.000006704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 11 12 13 14 15 16 17 DE= -1.49D-07 DEPred=-2.26D-07 R= 6.62D-01 Trust test= 6.62D-01 RLast= 3.88D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 0 -1 1 1 0 Eigenvalues --- 0.00004 0.00022 0.00039 0.00054 0.00057 Eigenvalues --- 0.00061 0.00074 0.00101 0.00115 0.00126 Eigenvalues --- 0.00130 0.00169 0.00177 0.00188 0.00211 Eigenvalues --- 0.00212 0.00226 0.00272 0.00283 0.00297 Eigenvalues --- 0.00312 0.00321 0.00328 0.00333 0.00451 Eigenvalues --- 0.00459 0.00500 0.00554 0.00555 0.00572 Eigenvalues --- 0.00607 0.00618 0.00624 0.00637 0.00646 Eigenvalues --- 0.00660 0.00684 0.00694 0.00698 0.00721 Eigenvalues --- 0.00732 0.00792 0.00801 0.00813 0.00835 Eigenvalues --- 0.00843 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01096 0.01116 0.01210 Eigenvalues --- 0.01229 0.01339 0.01342 0.01360 0.01382 Eigenvalues --- 0.01463 0.01488 0.01506 0.01554 0.01678 Eigenvalues --- 0.01704 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05887 0.05889 0.05914 0.05934 Eigenvalues --- 0.05949 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10758 0.10797 0.10801 0.10836 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11014 0.11252 0.11510 0.11668 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11982 0.12061 0.12089 0.12418 0.13104 Eigenvalues --- 0.16883 0.16955 0.16993 0.17103 0.17452 Eigenvalues --- 0.17493 0.18009 0.18043 0.18056 0.18092 Eigenvalues --- 0.18246 0.18355 0.18823 0.19976 0.20027 Eigenvalues --- 0.20055 0.20114 0.21554 0.21607 0.23235 Eigenvalues --- 0.26157 0.26292 0.26395 0.26489 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37319 0.37538 Eigenvalues --- 0.38105 0.38807 0.38936 0.39005 0.39191 Eigenvalues --- 0.39248 0.39298 0.40043 0.40165 0.40254 Eigenvalues --- 0.40286 0.46147 0.48033 0.48056 0.48381 Eigenvalues --- 0.48537 0.52492 0.62730 0.62870 0.62908 Eigenvalues --- 0.63002 0.63443 0.63511 0.65903 0.66124 Eigenvalues --- 0.66687 0.66949 0.67069 0.67105 0.69678 Eigenvalues --- 0.69683 0.69837 0.69857 0.70352 0.70444 Eigenvalues --- 0.77138 0.77218 0.77483 0.79864 0.80103 Eigenvalues --- 0.80373 0.80542 0.80734 0.80802 0.80915 Eigenvalues --- 0.81116 0.81262 0.81573 0.81803 0.81893 Eigenvalues --- 0.81932 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82553 0.82616 0.82834 0.83281 0.85519 Eigenvalues --- 0.85729 0.85853 0.86066 0.86225 0.86457 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-1.17173438D-06 EMin= 4.42681052D-05 Quartic linear search produced a step of -0.28544. B after Tr= -0.000225 -0.000270 0.001673 Rot= 1.000000 -0.000191 -0.000040 -0.000017 Ang= -0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00042 0.00000 -0.00001 0.00014 -0.00015 -0.00057 Y1 1.79662 0.00000 0.00022 -0.00160 -0.00166 1.79496 Z1 0.02186 0.00000 0.00021 0.00304 0.00560 0.02747 X2 0.23777 0.00001 0.00032 -0.01300 -0.01337 0.22440 Y2 4.06134 -0.00000 0.00034 0.00549 0.00710 4.06844 Z2 -4.04823 0.00000 0.00028 0.00613 0.00961 -4.03861 X3 -2.14239 0.00001 -0.00002 -0.00811 -0.00874 -2.15113 Y3 6.26665 0.00000 0.00004 0.00045 0.00090 6.26755 Z3 -1.97862 -0.00000 0.00021 0.01749 0.02194 -1.95668 X4 0.06562 0.00001 -0.00034 -0.00279 -0.00364 0.06199 Y4 8.69039 0.00000 0.00015 -0.00143 -0.00161 8.68878 Z4 0.13885 -0.00000 0.00043 0.01379 0.01920 0.15805 X5 2.17096 0.00000 -0.00028 0.00414 0.00361 2.17457 Y5 6.11709 -0.00000 0.00022 -0.00399 -0.00481 6.11229 Z5 2.20013 0.00000 0.00047 0.00349 0.00780 2.20793 X6 -0.31087 -0.00000 -0.00028 0.01004 0.00974 -0.30113 Y6 3.92638 0.00000 0.00007 -0.00759 -0.00938 3.91700 Z6 4.15700 0.00000 0.00030 0.00692 0.01041 4.16741 X7 5.44574 0.00000 -0.00009 0.00098 0.00072 5.44646 Y7 -1.57268 -0.00000 0.00011 -0.00054 -0.00049 -1.57318 Z7 -0.04203 0.00000 0.00007 -0.00203 -0.00133 -0.04336 X8 -5.42533 -0.00000 0.00013 -0.00024 -0.00028 -5.42561 Y8 -1.61059 0.00000 0.00001 -0.00090 -0.00137 -1.61195 Z8 0.04041 0.00000 -0.00006 -0.00012 0.00131 0.04173 X9 2.86593 -0.00000 0.00007 0.00027 0.00012 2.86605 Y9 -0.07940 -0.00000 0.00035 -0.00156 -0.00142 -0.08082 Z9 0.10437 0.00000 0.00044 -0.00439 -0.00254 0.10183 X10 -2.83026 0.00000 0.00004 0.00109 0.00090 -2.82936 Y10 -0.14236 0.00000 0.00016 -0.00274 -0.00291 -0.14527 Z10 -0.11221 0.00000 -0.00022 0.00583 0.00745 -0.10476 X11 6.58603 -0.00000 0.00001 0.00384 0.00396 6.58999 Y11 -2.07514 -0.00000 -0.00066 0.00916 0.00720 -2.06795 Z11 3.31349 0.00000 -0.00008 -0.00163 -0.00136 3.31213 X12 7.55750 0.00000 0.00047 0.00254 0.00312 7.56062 Y12 0.47951 -0.00000 -0.00102 0.01293 0.01025 0.48976 Z12 4.35818 0.00000 0.00038 -0.00966 -0.00803 4.35015 X13 7.92573 0.00000 0.00054 0.00353 0.00436 7.93009 Y13 0.21698 -0.00000 -0.00150 0.01932 0.01539 0.23236 Z13 6.39494 -0.00000 0.00031 -0.00903 -0.00760 6.38734 X14 6.11055 -0.00000 0.00069 0.00163 0.00236 6.11291 Y14 1.96903 0.00000 -0.00074 0.01143 0.00905 1.97808 Z14 4.15255 0.00000 0.00078 -0.01365 -0.01094 4.14161 X15 9.32840 0.00000 0.00053 0.00191 0.00246 9.33086 Y15 1.11010 -0.00000 -0.00110 0.01117 0.00879 1.11889 Z15 3.48001 -0.00000 0.00042 -0.01233 -0.01056 3.46945 X16 8.68137 0.00000 -0.00029 0.00607 0.00599 8.68736 Y16 -4.07302 -0.00000 -0.00106 0.01209 0.00968 -4.06334 Z16 3.64252 0.00000 -0.00060 0.00213 0.00094 3.64346 X17 9.32782 0.00000 -0.00012 0.00788 0.00813 9.33595 Y17 -3.99265 -0.00000 -0.00153 0.01861 0.01499 -3.97766 Z17 5.62655 -0.00000 -0.00064 0.00128 0.00004 5.62659 X18 10.33331 0.00000 -0.00033 0.00465 0.00443 10.33774 Y18 -3.72965 -0.00000 -0.00110 0.01020 0.00826 -3.72140 Z18 2.42879 -0.00000 -0.00068 -0.00045 -0.00172 2.42707 X19 7.99851 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-5.59202 0.00006 -0.00006 0.00970 0.00943 -5.58259 Y79 3.60759 0.00001 -0.00030 -0.02632 -0.02771 3.57988 Z79 1.60672 0.00001 0.00001 0.04365 0.04715 1.65388 X80 -8.15255 -0.00002 -0.00137 -0.03674 -0.03814 -8.19070 Y80 2.69741 -0.00001 0.00043 -0.00139 -0.00288 2.69453 Z80 3.60886 0.00004 -0.00083 0.00096 0.00350 3.61235 X81 -10.77655 -0.00000 -0.00004 -0.00117 -0.00138 -10.77793 Y81 -0.28741 0.00000 -0.00032 0.00351 0.00235 -0.28506 Z81 0.52486 -0.00000 -0.00061 -0.00872 -0.00689 0.51798 X82 -12.15199 0.00000 -0.00009 0.00244 0.00209 -12.14990 Y82 1.23898 -0.00000 -0.00042 0.00824 0.00707 1.24605 Z82 0.14720 -0.00000 -0.00082 -0.00282 -0.00050 0.14669 X83 -10.96396 -0.00000 -0.00016 -0.00536 -0.00551 -10.96947 Y83 -0.79727 0.00000 -0.00019 -0.00644 -0.00823 -0.80550 Z83 2.53089 0.00000 -0.00058 -0.01165 -0.00998 2.52091 X84 -11.32353 0.00000 0.00014 -0.00260 -0.00267 -11.32621 Y84 -1.92563 -0.00000 -0.00043 0.01068 0.00983 -1.91580 Z84 -0.62990 0.00000 -0.00053 -0.01825 -0.01692 -0.64682 X85 -8.18246 0.00000 0.00016 0.00832 0.00796 -8.17451 Y85 1.82461 0.00000 -0.00078 0.00739 0.00714 1.83174 Z85 -2.82945 0.00000 -0.00072 0.00235 0.00465 -2.82480 X86 -9.50011 -0.00000 0.00019 0.00701 0.00663 -9.49348 Y86 3.44046 0.00000 -0.00076 0.00629 0.00602 3.44648 Z86 -2.84620 -0.00000 -0.00119 0.00187 0.00443 -2.84177 X87 -8.87251 -0.00000 0.00018 0.01311 0.01271 -8.85980 Y87 0.44864 0.00000 -0.00110 0.00939 0.00932 0.45796 Z87 -4.22146 -0.00000 -0.00041 -0.00206 0.00010 -4.22136 X88 -6.30180 -0.00000 0.00022 0.00923 0.00886 -6.29294 Y88 2.51262 -0.00000 -0.00099 0.00977 0.00960 2.52222 Z88 -3.41672 -0.00000 -0.00080 0.00844 0.01078 -3.40593 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.047153 0.001800 NO RMS Displacement 0.008643 0.001200 NO Predicted change in Energy=-6.886504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000198 0.938571 -0.016380 2 16 0 0.118344 2.102975 -2.189277 3 16 0 -1.133869 3.289197 -1.106187 4 16 0 0.042437 4.587183 -0.012099 5 16 0 1.158948 3.240431 1.094715 6 16 0 -0.152129 2.100597 2.154384 7 15 0 2.878158 -0.851360 -0.027282 8 15 0 -2.875037 -0.856685 0.028208 9 7 0 1.514762 -0.056984 0.037920 10 7 0 -1.499388 -0.085489 -0.065485 11 6 0 3.485837 -1.083142 1.751669 12 6 0 4.003802 0.278581 2.275953 13 1 0 4.200922 0.161036 3.355888 14 1 0 3.239457 1.065999 2.152980 15 1 0 4.940551 0.600837 1.802422 16 6 0 4.593423 -2.138556 1.943765 17 1 0 4.938639 -2.075461 2.991615 18 1 0 5.466045 -1.971242 1.295436 19 1 0 4.229839 -3.163546 1.781422 20 6 0 2.293169 -1.421176 2.683801 21 1 0 2.690643 -1.435411 3.714580 22 1 0 1.831171 -2.397011 2.495581 23 1 0 1.516512 -0.642368 2.623694 24 6 0 2.580903 -2.529844 -0.862013 25 6 0 1.773197 -3.399057 0.129430 26 1 0 1.407451 -4.287619 -0.414907 27 1 0 0.900663 -2.848744 0.515950 28 1 0 2.379579 -3.754232 0.973598 29 6 0 1.662685 -2.339248 -2.099579 30 1 0 1.208784 -3.319154 -2.333777 31 1 0 2.205464 -2.009710 -2.992869 32 1 0 0.847737 -1.626518 -1.892582 33 6 0 3.835228 -3.318764 -1.286455 34 1 0 3.499842 -4.307023 -1.651172 35 1 0 4.534935 -3.491891 -0.455235 36 1 0 4.381373 -2.835986 -2.109239 37 6 0 4.133386 0.137179 -1.038241 38 6 0 5.602069 -0.299895 -0.860910 39 1 0 6.206878 0.245326 -1.607994 40 1 0 5.753037 -1.376204 -1.032216 41 1 0 6.001310 -0.046680 0.131692 42 6 0 3.998350 1.648769 -0.727792 43 1 0 4.767577 2.167150 -1.328420 44 1 0 4.151365 1.920243 0.322250 45 1 0 3.009217 2.016554 -1.040257 46 6 0 3.768924 0.024480 -2.537813 47 1 0 4.357740 0.787872 -3.076211 48 1 0 2.699255 0.238342 -2.708658 49 1 0 4.022258 -0.952422 -2.970685 50 6 0 -2.951602 -1.777671 1.680000 51 6 0 -1.570599 -2.393076 2.012355 52 1 0 -1.625809 -2.776150 3.046913 53 1 0 -0.775928 -1.628185 1.968069 54 1 0 -1.292941 -3.233466 1.365644 55 6 0 -4.034872 -2.871087 1.775187 56 1 0 -4.060999 -3.228852 2.820600 57 1 0 -3.818094 -3.739172 1.136567 58 1 0 -5.039777 -2.498848 1.526077 59 6 0 -3.208964 -0.740517 2.798600 60 1 0 -3.020664 -1.239360 3.764939 61 1 0 -4.247095 -0.383436 2.810840 62 1 0 -2.525232 0.123128 2.718288 63 6 0 -2.959568 -2.070746 -1.423807 64 6 0 -4.356495 -2.638257 -1.743824 65 1 0 -4.230616 -3.428502 -2.506050 66 1 0 -5.032713 -1.881304 -2.166522 67 1 0 -4.844089 -3.094243 -0.868738 68 6 0 -2.371331 -1.409339 -2.697125 69 1 0 -2.337723 -2.190381 -3.477828 70 1 0 -1.345012 -1.054005 -2.517500 71 1 0 -2.963053 -0.574842 -3.088908 72 6 0 -2.008474 -3.254682 -1.125925 73 1 0 -1.905596 -3.840374 -2.056797 74 1 0 -2.389813 -3.931943 -0.349964 75 1 0 -1.007122 -2.895965 -0.840564 76 6 0 -4.300801 0.394223 -0.070628 77 6 0 -4.012196 1.618569 0.840887 78 1 0 -4.600737 2.467629 0.448644 79 1 0 -2.949784 1.905619 0.832567 80 1 0 -4.329217 1.459030 1.879522 81 6 0 -5.705162 -0.143078 0.272702 82 1 0 -6.429522 0.665351 0.063153 83 1 0 -5.805290 -0.399377 1.337505 84 1 0 -5.998536 -1.016102 -0.327756 85 6 0 -4.327912 0.942071 -1.518241 86 1 0 -5.023783 1.798003 -1.541159 87 1 0 -4.693679 0.203006 -2.243613 88 1 0 -3.331885 1.299446 -1.833948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1114135 0.0744651 0.0600097 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.4888447616 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204664 LenP2D= 378962. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000592 -0.000057 -0.000181 Ang= 0.07 deg. ExpMin= 3.27D-02 ExpMax= 2.12D+05 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Inv3: Mode=1 IEnd= 63700992. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2472 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2472 33. Error on total polarization charges = 0.02632 SCF Done: E(RMN15L) = -4579.02304441 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204664 LenP2D= 378962. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000007256 0.000000032 -0.000001701 2 16 -0.000002253 0.000004008 0.000011279 3 16 0.000009273 -0.000003241 -0.000015979 4 16 0.000002036 -0.000003695 0.000002501 5 16 -0.000002813 0.000003330 -0.000003152 6 16 -0.000001234 -0.000003876 -0.000001112 7 15 -0.000003792 -0.000000830 -0.000001274 8 15 0.000001760 -0.000003450 -0.000004333 9 7 0.000001646 0.000003187 0.000001174 10 7 -0.000010055 0.000002152 -0.000002467 11 6 -0.000000532 0.000002378 0.000002521 12 6 0.000000810 -0.000005935 -0.000001806 13 1 0.000002001 -0.000002859 -0.000001041 14 1 0.000004625 -0.000009284 0.000002200 15 1 -0.000010538 -0.000006356 0.000007934 16 6 0.000003340 -0.000009485 -0.000004929 17 1 0.000000413 -0.000004945 -0.000003947 18 1 -0.000012488 -0.000004065 0.000007715 19 1 0.000004605 0.000012480 0.000000912 20 6 -0.000007333 -0.000007365 -0.000002916 21 1 -0.000003615 -0.000002688 -0.000003662 22 1 0.000011822 0.000016709 0.000005330 23 1 0.000011150 -0.000013456 -0.000000348 24 6 -0.000005124 -0.000007565 0.000004932 25 6 -0.000001686 0.000003463 -0.000006251 26 1 0.000000120 0.000007011 0.000000949 27 1 0.000007071 -0.000005332 -0.000001300 28 1 0.000001373 -0.000001048 -0.000000011 29 6 -0.000002525 -0.000007144 -0.000004899 30 1 0.000007528 0.000013490 0.000000771 31 1 -0.000003698 0.000002179 0.000000630 32 1 -0.000002270 0.000001434 -0.000000158 33 6 -0.000002901 -0.000003713 -0.000006322 34 1 0.000001132 0.000010045 0.000000827 35 1 -0.000000196 -0.000001632 -0.000000283 36 1 -0.000005585 -0.000003431 0.000004272 37 6 -0.000000436 -0.000002267 -0.000001633 38 6 0.000004093 -0.000004645 0.000000711 39 1 -0.000004753 -0.000004869 0.000006401 40 1 -0.000000779 0.000007813 0.000001369 41 1 -0.000000774 -0.000003625 -0.000004999 42 6 0.000005542 0.000001393 0.000001464 43 1 -0.000007926 -0.000006614 0.000009881 44 1 -0.000001935 -0.000003161 -0.000008355 45 1 0.000005356 0.000001703 0.000005307 46 6 0.000004731 -0.000001412 -0.000001445 47 1 -0.000006157 -0.000006495 0.000007143 48 1 0.000002229 0.000000788 0.000000523 49 1 -0.000000723 0.000012046 0.000005188 50 6 0.000003397 0.000009323 0.000002666 51 6 0.000007960 0.000002907 -0.000004592 52 1 0.000002506 0.000005710 -0.000010268 53 1 -0.000014935 -0.000013415 -0.000002975 54 1 -0.000008364 0.000017009 0.000016295 55 6 -0.000010412 -0.000004092 -0.000000811 56 1 -0.000001334 0.000005113 -0.000014426 57 1 -0.000004201 0.000016545 0.000014806 58 1 0.000022339 -0.000007060 0.000006928 59 6 0.000008000 0.000002090 0.000009461 60 1 -0.000007313 0.000005945 -0.000011669 61 1 0.000011424 0.000001765 0.000003317 62 1 -0.000008854 -0.000042472 0.000022375 63 6 -0.000000167 -0.000003607 0.000000191 64 6 -0.000001704 0.000002144 -0.000000286 65 1 0.000000092 0.000002970 0.000005616 66 1 0.000006281 -0.000006453 0.000004863 67 1 0.000002712 0.000001023 -0.000003765 68 6 0.000004203 0.000012581 -0.000017464 69 1 0.000004218 0.000017431 0.000017206 70 1 -0.000027760 -0.000003610 -0.000008562 71 1 0.000017371 -0.000031133 0.000010191 72 6 -0.000000284 0.000002387 0.000001483 73 1 0.000000666 0.000002509 0.000006693 74 1 0.000001982 0.000005550 -0.000001832 75 1 -0.000010945 -0.000000157 -0.000001146 76 6 0.000021557 -0.000023241 -0.000021967 77 6 0.000206243 0.000463094 0.000323909 78 1 0.000362127 -0.000446865 0.000283344 79 1 -0.000793671 -0.000140728 0.000010661 80 1 0.000206856 0.000192570 -0.000641197 81 6 -0.000001621 -0.000016790 0.000000733 82 1 0.000000394 -0.000006425 -0.000001567 83 1 0.000004985 0.000009799 -0.000016041 84 1 0.000009075 0.000010605 0.000012569 85 6 -0.000009004 -0.000006678 -0.000007058 86 1 0.000002942 0.000001301 0.000000179 87 1 -0.000003567 0.000003296 0.000004226 88 1 -0.000000982 -0.000002106 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793671 RMS 0.000085516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 11 12 13 14 15 16 18 17 DE= 3.92D-06 DEPred=-6.89D-07 R=-5.70D+00 Trust test=-5.70D+00 RLast= 1.40D-01 DXMaxT set to 1.70D-01 ITU= -1 0 0 0 0 0 0 1 0 1 0 -1 0 0 -1 1 1 0 Eigenvalues --- 0.00020 0.00027 0.00040 0.00055 0.00059 Eigenvalues --- 0.00064 0.00075 0.00101 0.00121 0.00126 Eigenvalues --- 0.00130 0.00169 0.00177 0.00188 0.00211 Eigenvalues --- 0.00212 0.00226 0.00272 0.00282 0.00297 Eigenvalues --- 0.00313 0.00322 0.00328 0.00335 0.00451 Eigenvalues --- 0.00458 0.00500 0.00555 0.00555 0.00572 Eigenvalues --- 0.00607 0.00618 0.00624 0.00636 0.00646 Eigenvalues --- 0.00661 0.00684 0.00694 0.00698 0.00721 Eigenvalues --- 0.00732 0.00792 0.00801 0.00813 0.00835 Eigenvalues --- 0.00843 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01096 0.01116 0.01210 Eigenvalues --- 0.01229 0.01339 0.01342 0.01360 0.01383 Eigenvalues --- 0.01463 0.01488 0.01506 0.01554 0.01678 Eigenvalues --- 0.01705 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05887 0.05889 0.05914 0.05934 Eigenvalues --- 0.05949 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10758 0.10797 0.10801 0.10835 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11014 0.11252 0.11510 0.11667 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11982 0.12060 0.12089 0.12418 0.13104 Eigenvalues --- 0.16883 0.16955 0.16991 0.17103 0.17451 Eigenvalues --- 0.17492 0.18009 0.18041 0.18055 0.18092 Eigenvalues --- 0.18246 0.18354 0.18822 0.19976 0.20027 Eigenvalues --- 0.20055 0.20114 0.21554 0.21605 0.23235 Eigenvalues --- 0.26155 0.26289 0.26395 0.26489 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37320 0.37538 Eigenvalues --- 0.38105 0.38807 0.38935 0.39005 0.39190 Eigenvalues --- 0.39248 0.39296 0.40043 0.40162 0.40254 Eigenvalues --- 0.40284 0.46147 0.48032 0.48056 0.48381 Eigenvalues --- 0.48537 0.52492 0.62730 0.62867 0.62908 Eigenvalues --- 0.62999 0.63443 0.63508 0.65903 0.66121 Eigenvalues --- 0.66687 0.66947 0.67069 0.67103 0.69678 Eigenvalues --- 0.69682 0.69837 0.69857 0.70352 0.70444 Eigenvalues --- 0.77138 0.77219 0.77484 0.79864 0.80103 Eigenvalues --- 0.80373 0.80542 0.80734 0.80802 0.80915 Eigenvalues --- 0.81117 0.81262 0.81573 0.81803 0.81893 Eigenvalues --- 0.81932 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82552 0.82615 0.82835 0.83281 0.85520 Eigenvalues --- 0.85729 0.85852 0.86066 0.86224 0.86457 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-2.96615877D-07 EMin= 2.04824646D-04 Quartic linear search produced a step of -0.85950. B after Tr= 0.000098 0.000047 0.000484 Rot= 1.000000 -0.000046 0.000002 0.000009 Ang= -0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00057 0.00001 0.00013 -0.00001 0.00025 -0.00032 Y1 1.79496 0.00000 0.00142 0.00030 0.00177 1.79673 Z1 0.02747 -0.00000 -0.00482 0.00183 -0.00233 0.02513 X2 0.22440 -0.00000 0.01149 0.00101 0.01270 0.23710 Y2 4.06844 0.00000 -0.00610 0.00076 -0.00493 4.06352 Z2 -4.03861 0.00001 -0.00826 0.00211 -0.00530 -4.04391 X3 -2.15113 0.00001 0.00751 0.00130 0.00904 -2.14209 Y3 6.26755 -0.00000 -0.00077 0.00113 0.00062 6.26817 Z3 -1.95668 -0.00002 -0.01886 0.00200 -0.01581 -1.97249 X4 0.06199 0.00000 0.00313 0.00162 0.00501 0.06700 Y4 8.68878 -0.00000 0.00138 0.00019 0.00160 8.69039 Z4 0.15805 0.00000 -0.01650 0.00274 -0.01248 0.14557 X5 2.17457 -0.00000 -0.00310 0.00053 -0.00237 2.17220 Y5 6.11229 0.00000 0.00413 -0.00064 0.00330 6.11558 Z5 2.20793 -0.00000 -0.00670 0.00279 -0.00286 2.20507 X6 -0.30113 -0.00000 -0.00837 -0.00040 -0.00862 -0.30974 Y6 3.91700 -0.00000 0.00806 -0.00029 0.00745 3.92444 Z6 4.16741 -0.00000 -0.00895 0.00204 -0.00607 4.16134 X7 5.44646 -0.00000 -0.00062 -0.00031 -0.00086 5.44559 Y7 -1.57318 -0.00000 0.00042 -0.00011 0.00026 -1.57292 Z7 -0.04336 -0.00000 0.00114 0.00018 0.00169 -0.04167 X8 -5.42561 0.00000 0.00024 -0.00009 0.00022 -5.42539 Y8 -1.61195 -0.00000 0.00117 0.00034 0.00166 -1.61030 Z8 0.04173 -0.00000 -0.00113 0.00007 -0.00075 0.04098 X9 2.86605 0.00000 -0.00011 -0.00026 -0.00027 2.86578 Y9 -0.08082 0.00000 0.00122 -0.00016 0.00105 -0.07977 Z9 0.10183 0.00000 0.00218 0.00165 0.00432 0.10616 X10 -2.82936 -0.00001 -0.00077 -0.00034 -0.00101 -2.83037 Y10 -0.14527 0.00000 0.00250 0.00089 0.00350 -0.14178 Z10 -0.10476 -0.00000 -0.00641 0.00120 -0.00475 -0.10950 X11 6.58999 -0.00000 -0.00340 0.00165 -0.00171 6.58828 Y11 -2.06795 0.00000 -0.00618 -0.00020 -0.00677 -2.07471 Z11 3.31213 0.00000 0.00117 -0.00052 0.00098 3.31311 X12 7.56062 0.00000 -0.00268 0.00251 -0.00009 7.56053 Y12 0.48976 -0.00001 -0.00881 -0.00029 -0.00959 0.48016 Z12 4.35015 -0.00000 0.00690 -0.00113 0.00633 4.35649 X13 7.93009 0.00000 -0.00374 0.00363 -0.00004 7.93004 Y13 0.23236 -0.00000 -0.01322 -0.00027 -0.01418 0.21818 Z13 6.38734 -0.00000 0.00653 -0.00134 0.00573 6.39307 X14 6.11291 0.00000 -0.00202 0.00260 0.00069 6.11360 Y14 1.97808 -0.00001 -0.00778 -0.00011 -0.00833 1.96975 Z14 4.14161 0.00000 0.00940 -0.00038 0.00972 4.15133 X15 9.33086 -0.00001 -0.00212 0.00211 0.00010 9.33096 Y15 1.11889 -0.00001 -0.00756 -0.00057 -0.00857 1.11032 Z15 3.46945 0.00001 0.00908 -0.00215 0.00756 3.47701 X16 8.68736 0.00000 -0.00515 0.00180 -0.00335 8.68402 Y16 -4.06334 -0.00001 -0.00832 -0.00027 -0.00904 -4.07238 Z16 3.64346 -0.00000 -0.00081 -0.00190 -0.00255 3.64091 X17 9.33595 0.00000 -0.00698 0.00323 -0.00375 9.33219 Y17 -3.97766 -0.00000 -0.01288 -0.00019 -0.01372 -3.99138 Z17 5.62659 -0.00000 -0.00003 -0.00237 -0.00224 5.62435 X18 10.33774 -0.00001 -0.00380 0.00093 -0.00285 10.33488 Y18 -3.72140 -0.00000 -0.00710 -0.00036 -0.00782 -3.72922 Z18 2.42707 0.00001 0.00148 -0.00311 -0.00144 2.42564 X19 8.00568 0.00000 -0.00616 0.00151 -0.00469 8.00099 Y19 -5.99623 0.00001 -0.00708 -0.00027 -0.00775 -6.00398 Z19 3.30112 0.00000 -0.00542 -0.00133 -0.00677 3.29435 X20 4.33469 -0.00001 -0.00527 0.00268 -0.00257 4.33212 Y20 -2.74347 -0.00001 -0.00769 -0.00008 -0.00827 -2.75173 Z20 5.05793 -0.00000 -0.00194 0.00088 -0.00081 5.05712 X21 5.08244 -0.00000 -0.00696 0.00386 -0.00309 5.07936 Y21 -2.80308 -0.00000 -0.01222 -0.00003 -0.01293 -2.81601 Z21 7.00639 -0.00000 -0.00148 0.00043 -0.00080 7.00559 X22 3.46688 0.00001 -0.00668 0.00239 -0.00430 3.46258 Y22 -4.58307 0.00002 -0.00603 -0.00008 -0.00656 -4.58963 Z22 4.66801 0.00001 -0.00629 0.00147 -0.00474 4.66327 X23 2.86354 0.00001 -0.00382 0.00264 -0.00113 2.86241 Y23 -1.27358 -0.00001 -0.00617 -0.00005 -0.00668 -1.28026 Z23 4.96784 -0.00000 -0.00033 0.00171 0.00176 4.96959 X24 4.89543 -0.00001 -0.00092 -0.00129 -0.00219 4.89325 Y24 -4.71793 -0.00001 0.00384 -0.00012 0.00383 -4.71411 Z24 -1.67782 0.00000 -0.00502 0.00047 -0.00447 -1.68229 X25 3.36992 -0.00000 -0.00245 -0.00040 -0.00287 3.36705 Y25 -6.39727 0.00000 0.00074 0.00013 0.00083 -6.39644 Z25 0.16354 -0.00001 -0.00927 0.00146 -0.00789 0.15565 X26 2.68477 0.00000 -0.00303 -0.00139 -0.00447 2.68030 Y26 -8.05959 0.00001 0.00343 0.00024 0.00374 -8.05584 Z26 -0.89598 0.00000 -0.01310 0.00195 -0.01138 -0.90737 X27 1.71719 0.00001 -0.00204 0.00029 -0.00176 1.71543 Y27 -5.37453 -0.00001 0.00017 0.00037 0.00047 -5.37406 Z27 0.90933 -0.00000 -0.00786 0.00265 -0.00520 0.90412 X28 4.51468 0.00000 -0.00355 0.00059 -0.00301 4.51168 Y28 -7.09383 -0.00000 -0.00330 -0.00004 -0.00353 -7.09736 Z28 1.74869 -0.00000 -0.01024 0.00067 -0.00971 1.73898 X29 3.16347 -0.00000 0.00042 -0.00237 -0.00191 3.16156 Y29 -4.32059 -0.00001 0.00903 -0.00004 0.00934 -4.31125 Z29 -4.01284 -0.00000 -0.00514 0.00128 -0.00376 -4.01660 X30 2.31114 0.00001 0.00302 -0.00363 -0.00061 2.31053 Y30 -6.16631 0.00001 0.00944 0.00027 0.01013 -6.15619 Z30 -4.48974 0.00000 -0.01123 0.00232 -0.00897 -4.49872 X31 4.19058 -0.00000 0.00083 -0.00282 -0.00194 4.18864 Y31 -3.66546 0.00000 0.01522 -0.00119 0.01452 -3.65094 Z31 -5.68775 0.00000 -0.00243 0.00054 -0.00172 -5.68947 X32 1.61939 -0.00000 -0.00155 -0.00143 -0.00292 1.61648 Y32 -2.98469 0.00000 0.00597 0.00094 0.00725 -2.97744 Z32 -3.60061 -0.00000 -0.00236 0.00156 -0.00058 -3.60118 X33 7.27089 -0.00000 -0.00098 -0.00190 -0.00289 7.26801 Y33 -6.18845 -0.00000 0.00460 -0.00038 0.00435 -6.18409 Z33 -2.50196 -0.00001 -0.00662 -0.00080 -0.00746 -2.50942 X34 6.64299 0.00000 -0.00133 -0.00254 -0.00391 6.63908 Y34 -8.04502 0.00001 0.00647 -0.00033 0.00635 -8.03866 Z34 -3.22534 0.00000 -0.01102 -0.00038 -0.01162 -3.23696 X35 8.59120 -0.00000 -0.00224 -0.00100 -0.00327 8.58793 Y35 -6.54017 -0.00000 0.00057 -0.00049 0.00005 -6.54012 Z35 -0.93485 -0.00000 -0.00643 -0.00159 -0.00809 -0.94294 X36 8.30340 -0.00001 0.00062 -0.00276 -0.00212 8.30128 Y36 -5.24613 -0.00000 0.00735 -0.00053 0.00707 -5.23905 Z36 -4.03850 0.00000 -0.00381 -0.00147 -0.00523 -4.04373 X37 7.81717 -0.00000 0.00238 -0.00140 0.00109 7.81825 Y37 0.33436 -0.00000 0.00207 -0.00012 0.00203 0.33639 Z37 -1.91607 -0.00000 0.00664 -0.00119 0.00599 -1.91008 X38 10.59404 0.00000 0.00156 -0.00124 0.00041 10.59445 Y38 -0.49055 -0.00000 0.00000 -0.00037 -0.00037 -0.49092 Z38 -1.59067 0.00000 0.00857 -0.00325 0.00581 -1.58486 X39 11.73686 -0.00000 0.00374 -0.00219 0.00168 11.73854 Y39 0.56748 -0.00000 0.00191 -0.00044 0.00157 0.56905 Z39 -2.98189 0.00001 0.01185 -0.00408 0.00836 -2.97353 X40 10.88498 -0.00000 0.00091 -0.00166 -0.00069 10.88429 Y40 -2.51770 0.00001 0.00053 -0.00038 0.00018 -2.51753 Z40 -1.94992 0.00000 0.00519 -0.00349 0.00201 -1.94792 X41 11.34400 -0.00000 -0.00037 0.00018 -0.00009 11.34391 Y41 -0.04355 -0.00000 -0.00386 -0.00044 -0.00450 -0.04805 Z41 0.29462 -0.00000 0.01021 -0.00379 0.00695 0.30157 X42 7.55381 0.00001 0.00287 -0.00061 0.00242 7.55623 Y42 3.17935 0.00000 0.00111 -0.00013 0.00100 3.18035 Z42 -1.27927 0.00000 0.01114 -0.00085 0.01110 -1.26817 X43 9.00698 -0.00001 0.00688 -0.00165 0.00541 9.01239 Y43 4.18252 -0.00001 0.00209 -0.00021 0.00197 4.18450 Z43 -2.39411 0.00001 0.01734 -0.00229 0.01597 -2.37815 X44 7.83820 -0.00000 -0.00305 0.00150 -0.00139 7.83681 Y44 3.65777 -0.00000 -0.00269 -0.00022 -0.00308 3.65469 Z44 0.71433 -0.00001 0.01284 -0.00112 0.01257 0.72690 X45 5.68393 0.00001 0.00512 -0.00112 0.00418 5.68811 Y45 3.88011 0.00000 0.00335 0.00006 0.00352 3.88363 Z45 -1.86068 0.00001 0.00667 0.00107 0.00861 -1.85207 X46 7.13395 0.00000 0.00610 -0.00346 0.00277 7.13672 Y46 0.17002 -0.00000 0.00771 -0.00004 0.00802 0.17804 Z46 -4.75442 -0.00000 0.00544 -0.00070 0.00527 -4.74914 X47 8.24482 -0.00001 0.00834 -0.00432 0.00418 8.24900 Y47 1.63320 -0.00001 0.00897 0.00007 0.00946 1.64266 Z47 -5.74408 0.00001 0.00985 -0.00149 0.00904 -5.73504 X48 5.11213 0.00000 0.00688 -0.00373 0.00328 5.11541 Y48 0.57483 0.00000 0.00967 -0.00028 0.00980 0.58463 Z48 -5.07369 0.00000 0.00344 0.00075 0.00475 -5.06894 X49 7.61873 -0.00000 0.00608 -0.00388 0.00230 7.62103 Y49 -1.66006 0.00001 0.00913 0.00001 0.00955 -1.65051 Z49 -5.60420 0.00001 0.00248 -0.00106 0.00179 -5.60241 X50 -5.57143 0.00000 0.00490 -0.00120 0.00372 -5.56771 Y50 -3.40785 0.00001 0.00447 0.00066 0.00499 -3.40286 Z50 3.13152 0.00000 0.00150 0.00027 0.00192 3.13344 X51 -2.95992 0.00001 0.00625 -0.00130 0.00494 -2.95498 Y51 -4.57531 0.00000 0.00601 0.00130 0.00706 -4.56825 Z51 3.74354 -0.00000 -0.00137 0.00205 0.00073 3.74428 X52 -3.06587 0.00000 0.01062 -0.00236 0.00824 -3.05763 Y52 -5.33406 0.00001 0.01056 0.00174 0.01189 -5.32217 Z52 5.68523 -0.00001 0.00060 0.00216 0.00274 5.68797 X53 -1.46168 -0.00001 0.00592 -0.00143 0.00451 -1.45717 Y53 -3.12491 -0.00001 0.00584 0.00147 0.00705 -3.11786 Z53 3.68822 -0.00000 -0.00813 0.00266 -0.00528 3.68294 X54 -2.42910 -0.00001 0.00359 -0.00028 0.00328 -2.42582 Y54 -6.14017 0.00002 0.00309 0.00108 0.00403 -6.13614 Z54 2.49440 0.00002 0.00130 0.00277 0.00399 2.49839 X55 -7.61365 -0.00001 0.00593 -0.00085 0.00506 -7.60859 Y55 -5.48202 -0.00000 0.00386 0.00025 0.00400 -5.47802 Z55 3.27102 -0.00000 0.00704 -0.00063 0.00636 3.27737 X56 -7.66480 -0.00000 0.01015 -0.00191 0.00819 -7.65661 Y56 -6.19318 0.00001 0.00550 0.00054 0.00576 -6.18742 Z56 5.23416 -0.00001 0.00770 -0.00056 0.00703 5.24119 X57 -7.19778 -0.00000 0.00411 0.00020 0.00427 -7.19351 Y57 -7.09977 0.00002 0.00296 0.00014 0.00309 -7.09668 Z57 2.03602 0.00001 0.00772 -0.00012 0.00740 2.04342 X58 -9.51357 0.00002 0.00480 -0.00070 0.00409 -9.50948 Y58 -4.77504 -0.00001 0.00279 -0.00017 0.00259 -4.77245 Z58 2.80940 0.00001 0.01038 -0.00189 0.00850 2.81790 X59 -6.06639 0.00001 0.00782 -0.00297 0.00489 -6.06149 Y59 -1.48695 0.00000 0.00573 0.00078 0.00619 -1.48076 Z59 5.27893 0.00001 0.00099 -0.00025 0.00106 5.27999 X60 -5.71140 -0.00001 0.00871 -0.00403 0.00470 -5.70671 Y60 -2.46100 0.00001 0.00626 0.00101 0.00678 -2.45423 Z60 7.08867 -0.00001 0.00103 0.00009 0.00135 7.09002 X61 -8.02989 0.00001 0.00840 -0.00313 0.00532 -8.02457 Y61 -0.81753 0.00000 0.00722 0.00040 0.00734 -0.81019 Z61 5.31050 0.00000 0.00262 -0.00166 0.00133 5.31184 X62 -4.77814 -0.00001 0.00906 -0.00320 0.00594 -4.77220 Y62 0.15073 -0.00004 0.00448 0.00101 0.00515 0.15588 Z62 5.15848 0.00002 -0.00079 0.00044 0.00012 5.15860 X63 -5.57479 -0.00000 -0.00268 0.00183 -0.00081 -5.57560 Y63 -3.85752 -0.00000 -0.00310 -0.00013 -0.00283 -3.86035 Z63 -2.74275 0.00000 0.00220 0.00024 0.00255 -2.74020 X64 -8.21085 -0.00000 -0.00274 0.00268 -0.00004 -8.21089 Y64 -4.92557 0.00000 -0.00624 -0.00144 -0.00717 -4.93274 Z64 -3.37118 -0.00000 0.00790 -0.00100 0.00689 -3.36429 X65 -7.96670 0.00000 -0.00390 0.00419 0.00028 -7.96642 Y65 -6.39253 0.00000 -0.00694 -0.00132 -0.00762 -6.40014 Z65 -4.83742 0.00001 0.00841 -0.00088 0.00740 -4.83002 X66 -9.49088 0.00001 -0.00580 0.00237 -0.00338 -9.49426 Y66 -3.48435 -0.00001 -0.00819 -0.00207 -0.00966 -3.49401 Z66 -4.14675 0.00000 0.00944 -0.00169 0.00787 -4.13888 X67 -9.13301 0.00000 0.00133 0.00228 0.00361 -9.12940 Y67 -5.81875 0.00000 -0.00623 -0.00192 -0.00778 -5.82653 Z67 -1.73472 -0.00000 0.01015 -0.00149 0.00857 -1.72615 X68 -4.46209 0.00000 -0.00775 0.00226 -0.00541 -4.46750 Y68 -2.56239 0.00001 -0.00567 -0.00015 -0.00522 -2.56761 Z68 -5.12441 -0.00002 -0.00153 0.00043 -0.00087 -5.12528 X69 -4.39230 0.00000 -0.00233 0.00654 0.00426 -4.38803 Y69 -4.01176 0.00002 -0.00954 -0.00117 -0.00998 -4.02175 Z69 -6.62556 0.00002 0.00255 0.00171 0.00435 -6.62121 X70 -2.52491 -0.00003 -0.01033 0.00057 -0.00968 -2.53459 Y70 -1.89225 -0.00000 0.00304 0.00378 0.00735 -1.88490 Z70 -4.76961 -0.00001 -0.00392 0.00180 -0.00181 -4.77142 X71 -5.58292 0.00002 -0.01459 -0.00003 -0.01451 -5.59744 Y71 -0.97529 -0.00003 -0.01257 -0.00300 -0.01488 -0.99017 Z71 -5.83868 0.00001 -0.00587 -0.00209 -0.00759 -5.84627 X72 -3.77289 -0.00000 -0.00022 0.00256 0.00233 -3.77055 Y72 -6.10003 0.00000 -0.00092 0.00088 0.00028 -6.09975 Z72 -2.21638 0.00000 0.00274 0.00194 0.00459 -2.21179 X73 -3.57262 0.00000 -0.00300 0.00448 0.00146 -3.57116 Y73 -7.17494 0.00000 -0.00418 0.00053 -0.00317 -7.17811 Z73 -3.99449 0.00001 0.00445 0.00238 0.00664 -3.98785 X74 -4.49288 0.00000 0.00340 0.00214 0.00551 -4.48738 Y74 -7.40747 0.00001 0.00130 0.00091 0.00241 -7.40505 Z74 -0.77427 -0.00000 0.00651 0.00175 0.00804 -0.76623 X75 -1.88326 -0.00001 0.00033 0.00174 0.00207 -1.88119 Y75 -5.42716 -0.00000 0.00139 0.00201 0.00364 -5.42352 Z75 -1.66178 -0.00000 -0.00213 0.00322 0.00108 -1.66070 X76 -8.12549 0.00002 -0.00117 -0.00041 -0.00147 -8.12696 Y76 0.74820 -0.00002 -0.00103 -0.00031 -0.00113 0.74707 Z76 -0.10792 -0.00002 -0.00211 -0.00184 -0.00344 -0.11136 X77 -7.58892 0.00021 -0.00003 -0.00199 -0.00187 -7.59080 Y77 3.03228 0.00046 0.00425 0.00033 0.00462 3.03690 Z77 1.65636 0.00032 -0.01027 -0.00232 -0.01187 1.64449 X78 -8.70381 0.00036 -0.02578 -0.00461 -0.03020 -8.73401 Y78 4.64692 -0.00045 -0.00933 -0.00125 -0.01046 4.63647 Z78 0.94171 0.00028 0.00501 -0.00160 0.00428 0.94599 X79 -5.58259 -0.00079 -0.00810 -0.00275 -0.01070 -5.59329 Y79 3.57988 -0.00014 0.02382 0.00272 0.02655 3.60643 Z79 1.65388 0.00001 -0.04053 -0.00415 -0.04389 1.60998 X80 -8.19070 0.00021 0.03278 0.00011 0.03303 -8.15767 Y80 2.69453 0.00019 0.00248 0.00001 0.00236 2.69689 Z80 3.61235 -0.00064 -0.00300 -0.00185 -0.00416 3.60819 X81 -10.77793 -0.00000 0.00119 -0.00050 0.00078 -10.77715 Y81 -0.28506 -0.00002 -0.00202 -0.00087 -0.00269 -0.28775 Z81 0.51798 0.00000 0.00592 -0.00318 0.00315 0.52113 X82 -12.14990 0.00000 -0.00180 -0.00083 -0.00251 -12.15241 Y82 1.24605 -0.00001 -0.00608 -0.00172 -0.00753 1.23852 Z82 0.14669 -0.00000 0.00043 -0.00526 -0.00429 0.14240 X83 -10.96947 0.00000 0.00474 -0.00182 0.00299 -10.96649 Y83 -0.80550 0.00001 0.00708 0.00034 0.00745 -0.79805 Z83 2.52091 -0.00002 0.00858 -0.00300 0.00594 2.52685 X84 -11.32621 0.00001 0.00230 0.00108 0.00344 -11.32277 Y84 -1.91580 0.00001 -0.00845 -0.00186 -0.00999 -1.92579 Z84 -0.64682 0.00001 0.01454 -0.00249 0.01231 -0.63451 X85 -8.17451 -0.00001 -0.00684 0.00103 -0.00567 -8.18017 Y85 1.83174 -0.00001 -0.00613 -0.00099 -0.00667 1.82508 Z85 -2.82480 -0.00001 -0.00400 -0.00214 -0.00553 -2.83033 X86 -9.49348 0.00000 -0.00570 0.00140 -0.00412 -9.49760 Y86 3.44648 0.00000 -0.00518 -0.00070 -0.00539 3.44109 Z86 -2.84177 0.00000 -0.00381 -0.00317 -0.00623 -2.84800 X87 -8.85980 -0.00000 -0.01093 0.00127 -0.00953 -8.86933 Y87 0.45796 0.00000 -0.00801 -0.00125 -0.00867 0.44929 Z87 -4.22136 0.00000 -0.00008 -0.00200 -0.00160 -4.22297 X88 -6.29294 -0.00000 -0.00761 0.00145 -0.00600 -6.29894 Y88 2.52222 -0.00000 -0.00825 -0.00160 -0.00937 2.51285 Z88 -3.40593 0.00000 -0.00927 -0.00155 -0.01014 -3.41607 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.043893 0.001800 NO RMS Displacement 0.007364 0.001200 NO Predicted change in Energy=-8.554489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000268 0.939224 -0.015460 2 16 0 0.125099 2.102864 -2.188354 3 16 0 -1.128637 3.290845 -1.109199 4 16 0 0.045990 4.587631 -0.011756 5 16 0 1.158352 3.240116 1.098269 6 16 0 -0.156235 2.101416 2.154827 7 15 0 2.877162 -0.852224 -0.026836 8 15 0 -2.875455 -0.855370 0.027872 9 7 0 1.514301 -0.057131 0.040921 10 7 0 -1.500264 -0.083476 -0.067062 11 6 0 3.484483 -1.090231 1.751436 12 6 0 4.003721 0.269214 2.280320 13 1 0 4.200924 0.147762 3.359804 14 1 0 3.239990 1.057691 2.160232 15 1 0 4.940614 0.592393 1.807767 16 6 0 4.590933 -2.147419 1.940198 17 1 0 4.936039 -2.088270 2.988303 18 1 0 5.463804 -1.978835 1.292587 19 1 0 4.226349 -3.171452 1.774297 20 6 0 2.291353 -1.429980 2.682300 21 1 0 2.688636 -1.448144 3.713070 22 1 0 1.828161 -2.404568 2.490746 23 1 0 1.515666 -0.650026 2.624633 24 6 0 2.578680 -2.527692 -0.867038 25 6 0 1.770465 -3.399607 0.121554 26 1 0 1.403584 -4.285841 -0.425790 27 1 0 0.898703 -2.849739 0.510301 28 1 0 2.376750 -3.758379 0.964271 29 6 0 1.660555 -2.332298 -2.103939 30 1 0 1.207056 -3.311409 -2.342149 31 1 0 2.203336 -1.998975 -2.995809 32 1 0 0.845286 -1.620704 -1.894225 33 6 0 3.832385 -3.316135 -1.294218 34 1 0 3.496159 -4.302800 -1.662420 35 1 0 4.531914 -3.492821 -0.463586 36 1 0 4.378994 -2.830963 -2.115261 37 6 0 4.133600 0.138281 -1.034351 38 6 0 5.601824 -0.300689 -0.857806 39 1 0 6.207383 0.246398 -1.602895 40 1 0 5.751900 -1.376554 -1.032557 41 1 0 6.000949 -0.051060 0.135732 42 6 0 3.999705 1.648994 -0.719190 43 1 0 4.770606 2.168513 -1.316645 44 1 0 4.150871 1.916905 0.332009 45 1 0 3.011574 2.018763 -1.032423 46 6 0 3.769868 0.030811 -2.534471 47 1 0 4.359592 0.795548 -3.069941 48 1 0 2.700514 0.246122 -2.705229 49 1 0 4.022650 -0.944807 -2.970508 50 6 0 -2.950257 -1.776725 1.679838 51 6 0 -1.568738 -2.391850 2.010609 52 1 0 -1.622201 -2.773706 3.045687 53 1 0 -0.774100 -1.627173 1.964075 54 1 0 -1.292242 -3.233038 1.364520 55 6 0 -4.033097 -2.870463 1.776042 56 1 0 -4.057561 -3.228665 2.821324 57 1 0 -3.817029 -3.738236 1.136820 58 1 0 -5.038439 -2.498354 1.528660 59 6 0 -3.206616 -0.740351 2.799356 60 1 0 -3.018463 -1.240198 3.765171 61 1 0 -4.244423 -0.382398 2.812298 62 1 0 -2.522107 0.122658 2.719630 63 6 0 -2.960993 -2.069842 -1.423945 64 6 0 -4.357697 -2.638816 -1.742245 65 1 0 -4.231925 -3.428325 -2.505251 66 1 0 -5.035519 -1.882432 -2.163342 67 1 0 -4.843398 -3.096136 -0.866827 68 6 0 -2.375136 -1.408204 -2.698233 69 1 0 -2.336691 -2.190716 -3.477168 70 1 0 -1.350948 -1.046731 -2.518837 71 1 0 -2.971510 -0.578189 -3.092323 72 6 0 -2.008517 -3.252761 -1.126658 73 1 0 -1.906346 -3.839062 -2.057195 74 1 0 -2.388280 -3.929788 -0.349749 75 1 0 -1.007181 -2.892940 -0.842804 76 6 0 -4.301799 0.394553 -0.070583 77 6 0 -4.012994 1.620592 0.838004 78 1 0 -4.616341 2.462528 0.455636 79 1 0 -2.955175 1.918706 0.812837 80 1 0 -4.311488 1.458594 1.880520 81 6 0 -5.705073 -0.143598 0.275666 82 1 0 -6.430992 0.662680 0.063356 83 1 0 -5.803988 -0.395886 1.341526 84 1 0 -5.997330 -1.019541 -0.321008 85 6 0 -4.331124 0.941369 -1.518527 86 1 0 -5.025952 1.798181 -1.540639 87 1 0 -4.699196 0.202338 -2.242738 88 1 0 -3.335218 1.297425 -1.836269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113928 0.0744713 0.0600133 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.4358680746 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204661 LenP2D= 378963. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000189 -0.000009 0.000006 Ang= 0.02 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000403 0.000048 0.000187 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 63950067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2459. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2523 2199. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2459. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2860 991. Error on total polarization charges = 0.02632 SCF Done: E(RMN15L) = -4579.02304855 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204661 LenP2D= 378963. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000001244 0.000000605 0.000000878 2 16 0.000005299 -0.000001415 -0.000000420 3 16 0.000003843 0.000001232 -0.000004009 4 16 0.000005260 0.000002881 -0.000001443 5 16 0.000004570 -0.000000696 0.000001268 6 16 -0.000002538 0.000000745 0.000001343 7 15 -0.000000443 -0.000001767 0.000000840 8 15 -0.000000256 0.000001737 -0.000000542 9 7 0.000000024 -0.000000554 0.000001110 10 7 -0.000000329 0.000001392 -0.000000658 11 6 -0.000001474 -0.000001912 0.000000572 12 6 0.000001339 -0.000002263 0.000000775 13 1 0.000001241 -0.000001426 0.000001644 14 1 -0.000000237 -0.000000086 0.000000676 15 1 -0.000000164 -0.000001419 0.000001041 16 6 0.000000842 -0.000003258 -0.000000400 17 1 0.000001093 -0.000001618 0.000001028 18 1 -0.000000882 -0.000001562 0.000000603 19 1 -0.000000067 -0.000001205 -0.000000135 20 6 0.000001193 -0.000001382 -0.000001143 21 1 0.000001703 -0.000001083 0.000003392 22 1 -0.000000498 -0.000002932 0.000000182 23 1 -0.000001820 0.000000858 0.000000284 24 6 -0.000001481 -0.000000850 0.000001698 25 6 -0.000000910 -0.000000196 -0.000000778 26 1 -0.000000975 -0.000000594 -0.000000130 27 1 -0.000000321 -0.000000198 0.000000745 28 1 0.000000681 -0.000001508 0.000001380 29 6 -0.000000304 -0.000000565 -0.000000303 30 1 -0.000001173 -0.000000859 0.000000108 31 1 -0.000000279 -0.000000284 -0.000000414 32 1 -0.000001995 0.000001951 0.000000708 33 6 -0.000000970 -0.000001493 -0.000001071 34 1 -0.000000723 -0.000000456 -0.000000315 35 1 0.000000630 -0.000001432 0.000001037 36 1 -0.000001347 -0.000000867 0.000000721 37 6 -0.000000254 -0.000002158 0.000001068 38 6 0.000000769 -0.000002447 0.000000584 39 1 -0.000000622 -0.000001258 0.000000530 40 1 -0.000000324 -0.000000652 0.000000155 41 1 0.000000395 -0.000001226 0.000000317 42 6 0.000001139 -0.000001393 0.000000945 43 1 -0.000000081 -0.000000911 0.000001153 44 1 0.000000350 -0.000000773 0.000001409 45 1 -0.000000366 0.000000212 0.000000794 46 6 0.000000236 -0.000001100 0.000000652 47 1 -0.000000889 -0.000000480 0.000000928 48 1 -0.000001627 -0.000000044 0.000000524 49 1 -0.000000537 -0.000000045 0.000000554 50 6 -0.000000449 0.000001488 -0.000000055 51 6 -0.000002214 0.000001375 -0.000001598 52 1 -0.000000466 -0.000000102 0.000001084 53 1 0.000000604 0.000000830 -0.000001090 54 1 -0.000000980 -0.000000384 -0.000000847 55 6 -0.000002089 0.000000889 -0.000001675 56 1 -0.000000550 -0.000000033 -0.000001379 57 1 -0.000000889 0.000002430 0.000000161 58 1 0.000001442 -0.000000210 -0.000000051 59 6 0.000000184 -0.000004031 -0.000002076 60 1 -0.000000635 -0.000003798 0.000002571 61 1 -0.000003514 0.000001421 0.000000384 62 1 0.000004079 0.000001836 0.000001390 63 6 0.000000324 0.000001054 -0.000000589 64 6 0.000000218 0.000001926 -0.000001477 65 1 0.000000371 0.000001297 -0.000000465 66 1 0.000000064 0.000000900 -0.000000324 67 1 -0.000000087 0.000000059 0.000000053 68 6 -0.000000100 -0.000000051 0.000001592 69 1 0.000000799 -0.000001072 -0.000001555 70 1 0.000002785 0.000002617 0.000001300 71 1 -0.000002595 0.000003495 -0.000001927 72 6 -0.000000510 0.000002251 -0.000000502 73 1 0.000000571 0.000001291 -0.000000459 74 1 -0.000000265 0.000000517 -0.000000232 75 1 -0.000000505 0.000001049 0.000000356 76 6 -0.000001392 -0.000000191 -0.000001929 77 6 0.000006266 0.000018130 0.000011196 78 1 0.000015476 -0.000012556 0.000001370 79 1 -0.000020605 -0.000004410 0.000010639 80 1 -0.000001799 0.000010514 -0.000031565 81 6 0.000002783 0.000001707 -0.000000802 82 1 -0.000002702 0.000002136 -0.000002486 83 1 0.000000361 0.000001698 0.000003637 84 1 0.000000111 -0.000003962 -0.000000380 85 6 -0.000000689 0.000001217 -0.000000272 86 1 -0.000000815 0.000002124 0.000000043 87 1 -0.000001734 0.000000644 -0.000000944 88 1 0.000001185 0.000000663 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031565 RMS 0.000003436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 12 14 16 18 17 19 DE= -2.24D-07 DEPred=-8.55D-07 R= 2.62D-01 Trust test= 2.62D-01 RLast= 3.76D-02 DXMaxT set to 1.70D-01 ITU= 0 -1 0 0 0 0 0 0 1 0 1 0 -1 0 0 -1 1 1 0 Eigenvalues --- 0.00013 0.00019 0.00040 0.00055 0.00060 Eigenvalues --- 0.00067 0.00076 0.00101 0.00121 0.00126 Eigenvalues --- 0.00130 0.00169 0.00176 0.00188 0.00211 Eigenvalues --- 0.00212 0.00226 0.00272 0.00281 0.00297 Eigenvalues --- 0.00313 0.00322 0.00328 0.00335 0.00451 Eigenvalues --- 0.00458 0.00500 0.00555 0.00556 0.00572 Eigenvalues --- 0.00607 0.00617 0.00623 0.00636 0.00646 Eigenvalues --- 0.00661 0.00684 0.00694 0.00698 0.00721 Eigenvalues --- 0.00732 0.00792 0.00801 0.00813 0.00835 Eigenvalues --- 0.00843 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01096 0.01116 0.01211 Eigenvalues --- 0.01229 0.01339 0.01342 0.01360 0.01383 Eigenvalues --- 0.01463 0.01488 0.01506 0.01554 0.01678 Eigenvalues --- 0.01705 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05887 0.05889 0.05914 0.05934 Eigenvalues --- 0.05949 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10591 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10758 0.10797 0.10801 0.10835 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11014 0.11252 0.11510 0.11667 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11981 0.12060 0.12089 0.12418 0.13104 Eigenvalues --- 0.16883 0.16955 0.16990 0.17103 0.17451 Eigenvalues --- 0.17491 0.18009 0.18039 0.18055 0.18092 Eigenvalues --- 0.18246 0.18354 0.18822 0.19976 0.20027 Eigenvalues --- 0.20054 0.20114 0.21554 0.21604 0.23235 Eigenvalues --- 0.26155 0.26289 0.26395 0.26489 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37320 0.37537 Eigenvalues --- 0.38104 0.38806 0.38935 0.39005 0.39189 Eigenvalues --- 0.39248 0.39296 0.40043 0.40161 0.40254 Eigenvalues --- 0.40284 0.46147 0.48032 0.48056 0.48380 Eigenvalues --- 0.48537 0.52492 0.62730 0.62866 0.62908 Eigenvalues --- 0.62998 0.63443 0.63507 0.65903 0.66120 Eigenvalues --- 0.66687 0.66946 0.67069 0.67103 0.69678 Eigenvalues --- 0.69682 0.69837 0.69857 0.70352 0.70443 Eigenvalues --- 0.77138 0.77219 0.77484 0.79864 0.80104 Eigenvalues --- 0.80373 0.80542 0.80734 0.80803 0.80915 Eigenvalues --- 0.81116 0.81263 0.81572 0.81803 0.81894 Eigenvalues --- 0.81932 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82552 0.82616 0.82835 0.83281 0.85520 Eigenvalues --- 0.85729 0.85853 0.86066 0.86225 0.86457 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-2.25601228D-07 EMin= 1.31154595D-04 Quartic linear search produced a step of 1.17734. B after Tr= -0.000087 -0.000030 0.000078 Rot= 1.000000 -0.000008 -0.000001 -0.000008 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00032 0.00000 0.00011 0.00007 0.00007 -0.00025 Y1 1.79673 0.00000 0.00013 -0.00013 -0.00002 1.79671 Z1 0.02513 0.00000 0.00385 0.00026 0.00422 0.02935 X2 0.23710 0.00001 -0.00080 -0.00042 -0.00138 0.23571 Y2 4.06352 -0.00000 0.00256 0.00013 0.00273 4.06624 Z2 -4.04391 -0.00000 0.00509 0.00037 0.00560 -4.03831 X3 -2.14209 0.00000 0.00035 -0.00109 -0.00093 -2.14303 Y3 6.26817 0.00000 0.00179 -0.00076 0.00100 6.26916 Z3 -1.97249 -0.00000 0.00722 0.00055 0.00795 -1.96454 X4 0.06700 0.00001 0.00161 -0.00169 -0.00030 0.06669 Y4 8.69039 0.00000 -0.00000 -0.00021 -0.00024 8.69014 Z4 0.14557 -0.00000 0.00791 0.00061 0.00873 0.15430 X5 2.17220 0.00000 0.00146 -0.00081 0.00047 2.17267 Y5 6.11558 -0.00000 -0.00178 0.00023 -0.00158 6.11400 Z5 2.20507 0.00000 0.00582 0.00030 0.00629 2.21136 X6 -0.30974 -0.00000 0.00132 -0.00013 0.00106 -0.30869 Y6 3.92444 0.00000 -0.00228 -0.00044 -0.00282 3.92162 Z6 4.16134 0.00000 0.00511 0.00048 0.00573 4.16707 X7 5.44559 -0.00000 -0.00017 0.00021 -0.00002 5.44558 Y7 -1.57292 -0.00000 -0.00028 0.00017 -0.00005 -1.57297 Z7 -0.04167 0.00000 0.00043 -0.00006 0.00041 -0.04126 X8 -5.42539 -0.00000 -0.00007 0.00024 0.00011 -5.42528 Y8 -1.61030 0.00000 0.00034 -0.00028 -0.00006 -1.61036 Z8 0.04098 -0.00000 0.00067 -0.00006 0.00067 0.04165 X9 2.86578 0.00000 -0.00018 0.00043 0.00017 2.86595 Y9 -0.07977 -0.00000 -0.00044 0.00047 0.00005 -0.07972 Z9 0.10616 0.00000 0.00210 0.00040 0.00257 0.10873 X10 -2.83037 -0.00000 -0.00014 0.00054 0.00032 -2.83005 Y10 -0.14178 0.00000 0.00069 -0.00082 -0.00020 -0.14198 Z10 -0.10950 -0.00000 0.00319 -0.00014 0.00313 -0.10638 X11 6.58828 -0.00000 0.00265 0.00049 0.00309 6.59137 Y11 -2.07471 -0.00000 0.00050 -0.00066 -0.00014 -2.07485 Z11 3.31311 0.00000 -0.00045 -0.00025 -0.00067 3.31244 X12 7.56053 0.00000 0.00357 0.00070 0.00419 7.56472 Y12 0.48016 -0.00000 0.00077 -0.00097 -0.00018 0.47999 Z12 4.35649 0.00000 -0.00200 0.00030 -0.00163 4.35485 X13 7.93004 0.00000 0.00508 0.00108 0.00609 7.93613 Y13 0.21818 -0.00000 0.00142 -0.00154 -0.00012 0.21806 Z13 6.39307 0.00000 -0.00220 0.00016 -0.00197 6.39110 X14 6.11360 -0.00000 0.00358 0.00067 0.00414 6.11774 Y14 1.96975 -0.00000 0.00084 -0.00090 -0.00005 1.96969 Z14 4.15133 0.00000 -0.00144 0.00097 -0.00038 4.15095 X15 9.33096 -0.00000 0.00301 0.00052 0.00344 9.33440 Y15 1.11032 -0.00000 0.00026 -0.00072 -0.00040 1.10992 Z15 3.47701 0.00000 -0.00354 0.00017 -0.00330 3.47371 X16 8.68402 0.00000 0.00311 0.00040 0.00351 8.68752 Y16 -4.07238 -0.00000 0.00075 -0.00087 -0.00006 -4.07244 Z16 3.64091 -0.00000 -0.00190 -0.00090 -0.00281 3.63810 X17 9.33219 0.00000 0.00515 0.00050 0.00564 9.33783 Y17 -3.99138 -0.00000 0.00149 -0.00151 0.00002 -3.99137 Z17 5.62435 0.00000 -0.00259 -0.00090 -0.00351 5.62084 X18 10.33488 -0.00000 0.00185 0.00036 0.00219 10.33707 Y18 -3.72922 -0.00000 0.00051 -0.00059 0.00002 -3.72920 Z18 2.42564 0.00000 -0.00371 -0.00086 -0.00458 2.42106 X19 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X79 -5.59329 -0.00002 -0.00149 0.00169 0.00006 -5.59323 Y79 3.60643 -0.00000 -0.00137 -0.00323 -0.00475 3.60168 Z79 1.60998 0.00001 0.00384 0.00439 0.00838 1.61837 X80 -8.15767 -0.00000 -0.00602 -0.00481 -0.01095 -8.16862 Y80 2.69689 0.00001 -0.00061 0.00166 0.00084 2.69773 Z80 3.60819 -0.00003 -0.00078 -0.00206 -0.00270 3.60549 X81 -10.77715 0.00000 -0.00071 0.00034 -0.00045 -10.77760 Y81 -0.28775 0.00000 -0.00040 0.00084 0.00022 -0.28753 Z81 0.52113 -0.00000 -0.00440 -0.00139 -0.00569 0.51544 X82 -12.15241 -0.00000 -0.00049 0.00078 0.00018 -12.15222 Y82 1.23852 0.00000 -0.00054 0.00124 0.00048 1.23900 Z82 0.14240 -0.00000 -0.00564 -0.00154 -0.00706 0.13535 X83 -10.96649 0.00000 -0.00297 -0.00013 -0.00317 -10.96965 Y83 -0.79805 0.00000 -0.00093 0.00077 -0.00040 -0.79845 Z83 2.52685 0.00000 -0.00475 -0.00143 -0.00609 2.52076 X84 -11.32277 0.00000 0.00090 0.00013 0.00097 -11.32180 Y84 -1.92579 -0.00000 -0.00019 0.00102 0.00063 -1.92517 Z84 -0.63451 -0.00000 -0.00543 -0.00161 -0.00696 -0.64147 X85 -8.18017 -0.00000 0.00270 0.00162 0.00419 -8.17598 Y85 1.82508 0.00000 0.00055 -0.00046 -0.00003 1.82505 Z85 -2.83033 -0.00000 -0.00103 -0.00111 -0.00201 -2.83234 X86 -9.49760 -0.00000 0.00295 0.00229 0.00509 -9.49251 Y86 3.44109 0.00000 0.00074 0.00006 0.00067 3.44176 Z86 -2.84800 0.00000 -0.00212 -0.00183 -0.00379 -2.85179 X87 -8.86933 -0.00000 0.00375 0.00118 0.00483 -8.86450 Y87 0.44929 0.00000 0.00077 -0.00066 0.00000 0.44930 Z87 -4.22297 -0.00000 -0.00177 -0.00070 -0.00236 -4.22533 X88 -6.29894 0.00000 0.00336 0.00199 0.00522 -6.29373 Y88 2.51285 0.00000 0.00027 -0.00150 -0.00130 2.51154 Z88 -3.41607 -0.00000 0.00076 -0.00116 -0.00026 -3.41633 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.010953 0.001800 NO RMS Displacement 0.003113 0.001200 NO Predicted change in Energy=-5.504556D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000271 0.939243 -0.014973 2 16 0 0.124275 2.102425 -2.188197 3 16 0 -1.129286 3.290404 -1.108836 4 16 0 0.045607 4.587580 -0.012123 5 16 0 1.158445 3.240381 1.097817 6 16 0 -0.155772 2.101891 2.155105 7 15 0 2.877212 -0.852109 -0.026774 8 15 0 -2.875339 -0.855516 0.028083 9 7 0 1.514407 -0.056960 0.041420 10 7 0 -1.500073 -0.083688 -0.066241 11 6 0 3.486189 -1.088563 1.751136 12 6 0 4.005936 0.271346 2.278298 13 1 0 4.204151 0.150888 3.357707 14 1 0 3.242142 1.059754 2.158174 15 1 0 4.942414 0.594025 1.804577 16 6 0 4.592915 -2.145505 1.939703 17 1 0 4.939148 -2.085373 2.987383 18 1 0 5.465076 -1.977421 1.291006 19 1 0 4.228251 -3.169718 1.775118 20 6 0 2.293977 -1.427577 2.683453 21 1 0 2.692156 -1.444402 3.713898 22 1 0 1.830966 -2.402548 2.493469 23 1 0 1.517973 -0.647961 2.625552 24 6 0 2.577970 -2.528368 -0.865161 25 6 0 1.770600 -3.399243 0.125062 26 1 0 1.402917 -4.285878 -0.421100 27 1 0 0.899370 -2.848880 0.514364 28 1 0 2.377775 -3.757406 0.967404 29 6 0 1.658833 -2.334088 -2.101488 30 1 0 1.204655 -3.313266 -2.338126 31 1 0 2.201021 -2.002120 -2.994231 32 1 0 0.844106 -1.621847 -1.891936 33 6 0 3.831220 -3.317315 -1.292740 34 1 0 3.494571 -4.304321 -1.659644 35 1 0 4.531581 -3.493226 -0.462645 36 1 0 4.376998 -2.832969 -2.114828 37 6 0 4.132592 0.137615 -1.036346 38 6 0 5.601008 -0.301227 -0.861125 39 1 0 6.205713 0.245216 -1.607382 40 1 0 5.750872 -1.377243 -1.035134 41 1 0 6.001277 -0.050751 0.131744 42 6 0 3.999102 1.648586 -0.722239 43 1 0 4.769039 2.167626 -1.321351 44 1 0 4.151978 1.917372 0.328491 45 1 0 3.010476 2.018108 -1.034183 46 6 0 3.767119 0.028853 -2.535954 47 1 0 4.356080 0.793224 -3.072776 48 1 0 2.697521 0.243805 -2.705656 49 1 0 4.019582 -0.947104 -2.971421 50 6 0 -2.951543 -1.775222 1.680864 51 6 0 -1.570289 -2.389749 2.013916 52 1 0 -1.625056 -2.770787 3.049224 53 1 0 -0.775693 -1.624976 1.967863 54 1 0 -1.292749 -3.231386 1.368870 55 6 0 -4.034342 -2.869013 1.776988 56 1 0 -4.060132 -3.226003 2.822649 57 1 0 -3.817369 -3.737496 1.139047 58 1 0 -5.039400 -2.497293 1.527869 59 6 0 -3.209497 -0.737645 2.798907 60 1 0 -3.022308 -1.236324 3.765509 61 1 0 -4.247444 -0.380061 2.810215 62 1 0 -2.525236 0.125533 2.718993 63 6 0 -2.959431 -2.071322 -1.422767 64 6 0 -4.355605 -2.641118 -1.741876 65 1 0 -4.228754 -3.431288 -2.504025 66 1 0 -5.033239 -1.885351 -2.164409 67 1 0 -4.842052 -3.097806 -0.866542 68 6 0 -2.372797 -1.410793 -2.697278 69 1 0 -2.331125 -2.194715 -3.474644 70 1 0 -1.349812 -1.046417 -2.516911 71 1 0 -2.970658 -0.583092 -3.094024 72 6 0 -2.006787 -3.253496 -1.123110 73 1 0 -1.903262 -3.840875 -2.052817 74 1 0 -2.387152 -3.929736 -0.345811 75 1 0 -1.005983 -2.892876 -0.838490 76 6 0 -4.301543 0.394322 -0.072824 77 6 0 -4.013875 1.620939 0.835458 78 1 0 -4.613732 2.463884 0.449618 79 1 0 -2.955230 1.916842 0.814702 80 1 0 -4.317348 1.460476 1.876893 81 6 0 -5.705294 -0.143583 0.271880 82 1 0 -6.430925 0.662587 0.058126 83 1 0 -5.805635 -0.395258 1.337758 84 1 0 -5.996757 -1.019872 -0.324692 85 6 0 -4.328947 0.939756 -1.521337 86 1 0 -5.023345 1.796860 -1.545158 87 1 0 -4.696646 0.200071 -2.245076 88 1 0 -3.332519 1.294919 -1.838460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113949 0.0744739 0.0600153 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.5155774076 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204664 LenP2D= 378966. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000257 -0.000013 -0.000027 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 63894675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 4085 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2330 866. Error on total polarization charges = 0.02632 SCF Done: E(RMN15L) = -4579.02304850 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204664 LenP2D= 378966. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000001600 -0.000000108 0.000000217 2 16 0.000004684 -0.000001794 -0.000001442 3 16 0.000002906 0.000001954 -0.000003562 4 16 0.000003820 0.000000823 -0.000001251 5 16 0.000001974 -0.000000592 0.000000336 6 16 0.000000337 0.000001339 -0.000000619 7 15 -0.000000303 -0.000001648 0.000000878 8 15 0.000000266 0.000002031 -0.000001371 9 7 0.000000601 -0.000001330 0.000000370 10 7 -0.000000663 0.000001174 -0.000001252 11 6 -0.000001047 -0.000002614 0.000001596 12 6 -0.000000168 -0.000002231 0.000002015 13 1 -0.000000505 -0.000001519 0.000000584 14 1 -0.000001368 0.000000154 0.000000855 15 1 0.000000755 -0.000000832 0.000000525 16 6 -0.000001089 -0.000001675 0.000001714 17 1 -0.000000964 -0.000001225 0.000000329 18 1 0.000000543 -0.000001152 -0.000000202 19 1 -0.000001240 -0.000002525 -0.000000126 20 6 0.000003886 -0.000000552 -0.000001505 21 1 0.000001812 -0.000000764 0.000004218 22 1 -0.000003862 -0.000007307 -0.000001963 23 1 -0.000005628 0.000004794 -0.000000127 24 6 -0.000001037 -0.000000298 0.000000012 25 6 -0.000001700 -0.000001689 0.000000255 26 1 0.000000097 0.000000592 0.000000454 27 1 -0.000000008 -0.000001277 -0.000000723 28 1 -0.000001511 -0.000000536 -0.000001095 29 6 0.000000340 0.000000874 -0.000000301 30 1 -0.000000364 -0.000000052 -0.000000294 31 1 -0.000000240 -0.000000285 0.000001332 32 1 0.000000797 -0.000000392 -0.000000407 33 6 -0.000000336 -0.000001084 0.000000754 34 1 -0.000000197 -0.000000325 -0.000000126 35 1 -0.000000785 -0.000000672 -0.000000271 36 1 -0.000000133 -0.000000201 0.000000783 37 6 0.000000403 -0.000001677 0.000000734 38 6 0.000000299 -0.000001599 0.000001693 39 1 -0.000000101 -0.000001062 0.000001696 40 1 -0.000000050 -0.000000985 0.000000956 41 1 -0.000000199 -0.000001177 0.000000561 42 6 0.000000933 -0.000001059 0.000001260 43 1 0.000000560 -0.000000801 0.000001716 44 1 -0.000000081 -0.000000738 0.000001307 45 1 0.000000702 -0.000000536 0.000000549 46 6 0.000000673 -0.000000362 0.000001958 47 1 0.000000861 0.000000065 0.000001044 48 1 0.000000674 0.000000177 0.000000683 49 1 0.000000595 -0.000000891 0.000000314 50 6 -0.000001249 0.000001131 0.000000897 51 6 -0.000005884 0.000002556 0.000001165 52 1 -0.000000907 -0.000000452 0.000002102 53 1 0.000005419 0.000005603 -0.000001879 54 1 0.000002331 -0.000006502 -0.000006565 55 6 -0.000000018 0.000002051 0.000000400 56 1 0.000000584 0.000000373 0.000000191 57 1 -0.000000053 -0.000001136 -0.000001985 58 1 -0.000002015 0.000001470 -0.000000434 59 6 0.000001492 -0.000005062 -0.000002719 60 1 0.000001435 -0.000004384 0.000003813 61 1 -0.000005503 0.000003326 -0.000000158 62 1 0.000006775 0.000003472 0.000002086 63 6 -0.000000220 0.000000424 -0.000000742 64 6 -0.000000257 0.000001601 -0.000000213 65 1 -0.000000858 0.000001194 0.000000182 66 1 -0.000000448 0.000000771 0.000000258 67 1 0.000000020 0.000000700 -0.000000006 68 6 0.000001539 0.000002450 -0.000003838 69 1 -0.000001131 0.000004432 0.000003164 70 1 -0.000005667 -0.000001369 -0.000001811 71 1 0.000002723 -0.000002568 0.000000668 72 6 -0.000000522 0.000001004 -0.000001512 73 1 -0.000000986 0.000001476 0.000000868 74 1 -0.000000459 0.000000019 -0.000000536 75 1 -0.000001764 -0.000000065 -0.000000858 76 6 0.000001020 -0.000000399 -0.000004765 77 6 0.000016837 0.000056833 0.000036523 78 1 0.000047431 -0.000051422 0.000028013 79 1 -0.000082420 -0.000018008 0.000009678 80 1 0.000018487 0.000026738 -0.000078880 81 6 -0.000001516 -0.000000347 -0.000000988 82 1 0.000001462 -0.000001633 0.000000531 83 1 0.000000070 0.000002374 -0.000001058 84 1 0.000001602 0.000002202 0.000003573 85 6 -0.000000351 -0.000000207 0.000000256 86 1 -0.000001445 0.000002663 0.000000825 87 1 -0.000002156 0.000000323 -0.000000804 88 1 0.000000067 -0.000000039 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082420 RMS 0.000009919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 12 14 16 18 17 20 19 DE= 5.46D-08 DEPred=-5.50D-08 R=-9.92D-01 Trust test=-9.92D-01 RLast= 5.06D-02 DXMaxT set to 8.52D-02 ITU= -1 0 -1 0 0 0 0 0 0 1 0 1 0 -1 0 0 -1 1 1 0 Eigenvalues --- 0.00014 0.00015 0.00040 0.00055 0.00061 Eigenvalues --- 0.00067 0.00076 0.00101 0.00122 0.00126 Eigenvalues --- 0.00130 0.00169 0.00176 0.00189 0.00211 Eigenvalues --- 0.00212 0.00225 0.00272 0.00280 0.00297 Eigenvalues --- 0.00313 0.00323 0.00328 0.00336 0.00451 Eigenvalues --- 0.00458 0.00500 0.00555 0.00556 0.00572 Eigenvalues --- 0.00607 0.00617 0.00623 0.00636 0.00646 Eigenvalues --- 0.00661 0.00684 0.00694 0.00698 0.00721 Eigenvalues --- 0.00731 0.00792 0.00800 0.00813 0.00835 Eigenvalues --- 0.00843 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01096 0.01116 0.01211 Eigenvalues --- 0.01229 0.01339 0.01342 0.01360 0.01384 Eigenvalues --- 0.01463 0.01488 0.01506 0.01554 0.01678 Eigenvalues --- 0.01706 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05697 0.05839 0.05864 Eigenvalues --- 0.05878 0.05887 0.05889 0.05914 0.05934 Eigenvalues --- 0.05949 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10592 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10758 0.10797 0.10801 0.10835 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11014 0.11252 0.11510 0.11667 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11981 0.12060 0.12089 0.12418 0.13104 Eigenvalues --- 0.16882 0.16956 0.16990 0.17102 0.17451 Eigenvalues --- 0.17490 0.18009 0.18038 0.18055 0.18092 Eigenvalues --- 0.18246 0.18353 0.18822 0.19976 0.20026 Eigenvalues --- 0.20054 0.20114 0.21554 0.21604 0.23235 Eigenvalues --- 0.26154 0.26288 0.26395 0.26489 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37321 0.37536 Eigenvalues --- 0.38104 0.38806 0.38935 0.39005 0.39188 Eigenvalues --- 0.39248 0.39295 0.40043 0.40159 0.40254 Eigenvalues --- 0.40283 0.46147 0.48032 0.48056 0.48380 Eigenvalues --- 0.48537 0.52492 0.62730 0.62865 0.62908 Eigenvalues --- 0.62997 0.63443 0.63506 0.65903 0.66118 Eigenvalues --- 0.66687 0.66944 0.67069 0.67102 0.69677 Eigenvalues --- 0.69682 0.69837 0.69857 0.70352 0.70443 Eigenvalues --- 0.77138 0.77220 0.77484 0.79864 0.80104 Eigenvalues --- 0.80373 0.80542 0.80734 0.80803 0.80915 Eigenvalues --- 0.81117 0.81263 0.81572 0.81803 0.81894 Eigenvalues --- 0.81932 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82552 0.82615 0.82835 0.83281 0.85520 Eigenvalues --- 0.85729 0.85852 0.86066 0.86224 0.86457 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-1.19168584D-07 EMin= 1.35108917D-04 Quartic linear search produced a step of -0.69009. B after Tr= -0.000048 0.000018 -0.000255 Rot= 1.000000 0.000026 0.000002 -0.000004 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00025 0.00000 -0.00005 0.00003 -0.00008 -0.00034 Y1 1.79671 -0.00000 0.00002 0.00014 0.00018 1.79689 Z1 0.02935 0.00000 -0.00291 -0.00077 -0.00402 0.02533 X2 0.23571 0.00000 0.00095 0.00073 0.00162 0.23733 Y2 4.06624 -0.00000 -0.00188 -0.00042 -0.00249 4.06375 Z2 -4.03831 -0.00000 -0.00386 -0.00101 -0.00533 -4.04364 X3 -2.14303 0.00000 0.00065 -0.00015 0.00041 -2.14262 Y3 6.26916 0.00000 -0.00069 -0.00068 -0.00147 6.26770 Z3 -1.96454 -0.00000 -0.00549 -0.00171 -0.00779 -1.97233 X4 0.06669 0.00000 0.00021 -0.00093 -0.00083 0.06586 Y4 8.69014 0.00000 0.00017 0.00007 0.00026 8.69040 Z4 0.15430 -0.00000 -0.00603 -0.00170 -0.00843 0.14587 X5 2.17267 0.00000 -0.00032 -0.00078 -0.00121 2.17146 Y5 6.11400 -0.00000 0.00109 0.00072 0.00196 6.11596 Z5 2.21136 0.00000 -0.00434 -0.00099 -0.00588 2.20548 X6 -0.30869 0.00000 -0.00073 -0.00074 -0.00157 -0.31025 Y6 3.92162 0.00000 0.00194 0.00066 0.00284 3.92446 Z6 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0.00000 0.00113 0.00146 0.00234 4.35720 X13 7.93613 -0.00000 -0.00420 -0.00105 -0.00533 7.93080 Y13 0.21806 -0.00000 0.00009 -0.00284 -0.00235 0.21571 Z13 6.39110 0.00000 0.00136 0.00141 0.00254 6.39364 X14 6.11774 -0.00000 -0.00286 -0.00055 -0.00349 6.11425 Y14 1.96969 0.00000 0.00004 -0.00168 -0.00137 1.96833 Z14 4.15095 0.00000 0.00026 0.00190 0.00183 4.15278 X15 9.33440 0.00000 -0.00237 -0.00052 -0.00296 9.33143 Y15 1.10992 -0.00000 0.00027 -0.00164 -0.00110 1.10882 Z15 3.47371 0.00000 0.00228 0.00203 0.00404 3.47775 X16 8.68752 -0.00000 -0.00242 -0.00114 -0.00360 8.68393 Y16 -4.07244 -0.00000 0.00004 -0.00179 -0.00148 -4.07392 Z16 3.63810 0.00000 0.00194 -0.00012 0.00181 3.63991 X17 9.33783 -0.00000 -0.00389 -0.00161 -0.00554 9.33229 Y17 -3.99137 -0.00000 -0.00001 -0.00271 -0.00235 -3.99372 Z17 5.62084 0.00000 0.00242 0.00007 0.00248 5.62332 X18 10.33707 0.00000 -0.00151 -0.00081 -0.00235 10.33472 Y18 -3.72920 -0.00000 -0.00001 -0.00155 -0.00135 -3.73055 Z18 2.42106 -0.00000 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-0.00004 0.00110 0.00098 -5.59225 Y79 3.60168 -0.00002 0.00328 -0.00181 0.00152 3.60320 Z79 1.61837 0.00001 -0.00578 0.00198 -0.00427 1.61410 X80 -8.16862 0.00002 0.00756 -0.00265 0.00482 -8.16380 Y80 2.69773 0.00003 -0.00058 0.00152 0.00108 2.69881 Z80 3.60549 -0.00008 0.00186 -0.00093 0.00050 3.60599 X81 -10.77760 -0.00000 0.00031 0.00019 0.00045 -10.77715 Y81 -0.28753 -0.00000 -0.00016 -0.00025 -0.00044 -0.28797 Z81 0.51544 -0.00000 0.00393 0.00122 0.00485 0.52029 X82 -12.15222 0.00000 -0.00013 -0.00009 -0.00027 -12.15250 Y82 1.23900 -0.00000 -0.00033 -0.00044 -0.00083 1.23817 Z82 0.13535 0.00000 0.00487 0.00142 0.00592 0.14126 X83 -10.96965 0.00000 0.00219 0.00094 0.00307 -10.96659 Y83 -0.79845 0.00000 0.00028 0.00011 0.00045 -0.79800 Z83 2.52076 -0.00000 0.00420 0.00138 0.00533 2.52608 X84 -11.32180 0.00000 -0.00067 -0.00006 -0.00076 -11.32256 Y84 -1.92517 0.00000 -0.00043 -0.00053 -0.00106 -1.92623 Z84 -0.64147 0.00000 0.00480 0.00171 0.00631 -0.63516 X85 -8.17598 -0.00000 -0.00289 -0.00110 -0.00404 -8.18002 Y85 1.82505 -0.00000 0.00002 -0.00096 -0.00113 1.82392 Z85 -2.83234 0.00000 0.00139 -0.00018 0.00082 -2.83152 X86 -9.49251 -0.00000 -0.00351 -0.00151 -0.00508 -9.49759 Y86 3.44176 0.00000 -0.00046 -0.00130 -0.00196 3.43980 Z86 -2.85179 0.00000 0.00262 -0.00031 0.00183 -2.84996 X87 -8.86450 -0.00000 -0.00333 -0.00119 -0.00455 -8.86905 Y87 0.44930 0.00000 -0.00000 -0.00156 -0.00182 0.44747 Z87 -4.22533 -0.00000 0.00163 0.00045 0.00176 -4.22357 X88 -6.29373 0.00000 -0.00360 -0.00142 -0.00507 -6.29879 Y88 2.51154 -0.00000 0.00090 -0.00070 -0.00000 2.51154 Z88 -3.41633 -0.00000 0.00018 -0.00093 -0.00116 -3.41749 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008557 0.001800 NO RMS Displacement 0.002920 0.001200 NO Predicted change in Energy=-7.203790D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000256 0.939292 -0.015451 2 16 0 0.125129 2.102851 -2.188380 3 16 0 -1.129075 3.290444 -1.109334 4 16 0 0.045156 4.587632 -0.011910 5 16 0 1.157823 3.240447 1.098237 6 16 0 -0.156564 2.101537 2.154832 7 15 0 2.877227 -0.852025 -0.026793 8 15 0 -2.875284 -0.855556 0.027837 9 7 0 1.514411 -0.056877 0.041228 10 7 0 -1.500156 -0.083574 -0.067348 11 6 0 3.484684 -1.090537 1.751375 12 6 0 4.004055 0.268717 2.280623 13 1 0 4.201395 0.146911 3.360044 14 1 0 3.240343 1.057273 2.160887 15 1 0 4.940898 0.592010 1.808056 16 6 0 4.591086 -2.147854 1.939738 17 1 0 4.936297 -2.089036 2.987831 18 1 0 5.463905 -1.979141 1.292098 19 1 0 4.226431 -3.171814 1.773569 20 6 0 2.291611 -1.430460 2.682244 21 1 0 2.688978 -1.448941 3.712983 22 1 0 1.828326 -2.404961 2.490460 23 1 0 1.515978 -0.650426 2.624848 24 6 0 2.578615 -2.527268 -0.867389 25 6 0 1.770527 -3.399442 0.121074 26 1 0 1.403462 -4.285465 -0.426490 27 1 0 0.898889 -2.849635 0.510181 28 1 0 2.376951 -3.758539 0.963557 29 6 0 1.660336 -2.331510 -2.104123 30 1 0 1.206937 -3.310590 -2.342665 31 1 0 2.202985 -1.997773 -2.995922 32 1 0 0.844997 -1.620099 -1.894046 33 6 0 3.832249 -3.315621 -1.294958 34 1 0 3.495945 -4.302161 -1.663418 35 1 0 4.531881 -3.492587 -0.464466 36 1 0 4.378768 -2.830219 -2.115922 37 6 0 4.133635 0.138683 -1.034125 38 6 0 5.601856 -0.300381 -0.857780 39 1 0 6.207392 0.246897 -1.602744 40 1 0 5.751884 -1.376200 -1.032851 41 1 0 6.001049 -0.051058 0.135807 42 6 0 3.999770 1.649315 -0.718544 43 1 0 4.770788 2.168977 -1.315718 44 1 0 4.150752 1.916918 0.332760 45 1 0 3.011703 2.019207 -1.031843 46 6 0 3.769827 0.031650 -2.534259 47 1 0 4.359543 0.796531 -3.069526 48 1 0 2.700473 0.247043 -2.704904 49 1 0 4.022561 -0.943844 -2.970597 50 6 0 -2.949932 -1.776220 1.680172 51 6 0 -1.568325 -2.390964 2.011273 52 1 0 -1.621695 -2.772207 3.046582 53 1 0 -0.773767 -1.626246 1.964241 54 1 0 -1.291768 -3.232511 1.365675 55 6 0 -4.032578 -2.870101 1.776876 56 1 0 -4.057016 -3.227806 2.822327 57 1 0 -3.816319 -3.738140 1.138082 58 1 0 -5.037976 -2.498302 1.529274 59 6 0 -3.206544 -0.739279 2.799113 60 1 0 -3.018304 -1.238546 3.765213 61 1 0 -4.244432 -0.381564 2.811824 62 1 0 -2.522266 0.123868 2.718929 63 6 0 -2.960681 -2.070541 -1.423564 64 6 0 -4.357235 -2.640031 -1.741576 65 1 0 -4.231267 -3.429796 -2.504287 66 1 0 -5.035288 -1.884000 -2.162941 67 1 0 -4.842770 -3.097157 -0.865963 68 6 0 -2.375082 -1.409269 -2.698163 69 1 0 -2.335621 -2.192316 -3.476511 70 1 0 -1.351316 -1.046597 -2.518764 71 1 0 -2.972247 -0.580197 -3.093053 72 6 0 -2.007870 -3.253047 -1.125738 73 1 0 -1.905539 -3.839796 -2.055973 74 1 0 -2.387435 -3.929776 -0.348473 75 1 0 -1.006654 -2.892775 -0.842070 76 6 0 -4.301769 0.394182 -0.071015 77 6 0 -4.013162 1.620482 0.837371 78 1 0 -4.614100 2.463303 0.452921 79 1 0 -2.954683 1.916883 0.814913 80 1 0 -4.314754 1.459430 1.879262 81 6 0 -5.705008 -0.144073 0.275251 82 1 0 -6.431030 0.662071 0.062737 83 1 0 -5.803950 -0.396161 1.341161 84 1 0 -5.997108 -1.020186 -0.321267 85 6 0 -4.331066 0.940367 -1.519200 86 1 0 -5.026023 1.797060 -1.541766 87 1 0 -4.699032 0.200923 -2.243047 88 1 0 -3.335185 1.296384 -1.837093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113937 0.0744732 0.0600150 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.4862493105 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204659 LenP2D= 378967. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000024 -0.000002 -0.000040 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000233 0.000010 -0.000013 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 63950067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 4258 4135. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3202 1326. Error on total polarization charges = 0.02632 SCF Done: E(RMN15L) = -4579.02304858 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204659 LenP2D= 378967. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000001879 -0.000000073 0.000000575 2 16 0.000004090 -0.000001083 -0.000000180 3 16 0.000003618 0.000002855 -0.000000806 4 16 0.000003920 -0.000000753 0.000001325 5 16 0.000001101 -0.000001265 0.000001439 6 16 0.000002181 0.000000547 -0.000000410 7 15 0.000000284 -0.000002020 0.000001429 8 15 -0.000000936 0.000001349 -0.000001554 9 7 -0.000000265 -0.000000280 0.000001137 10 7 -0.000000130 0.000001254 0.000000228 11 6 -0.000000022 -0.000001681 0.000000840 12 6 -0.000000006 -0.000001801 0.000001203 13 1 0.000000319 -0.000001034 0.000000025 14 1 -0.000000430 -0.000000188 0.000000562 15 1 0.000001627 -0.000000379 -0.000000511 16 6 -0.000000696 -0.000001511 0.000001650 17 1 -0.000000148 -0.000000962 -0.000000622 18 1 0.000000877 -0.000000530 -0.000000641 19 1 -0.000000392 -0.000001994 0.000000136 20 6 0.000000154 -0.000001021 0.000001889 21 1 0.000000124 -0.000000410 -0.000000228 22 1 -0.000000703 -0.000002067 0.000000527 23 1 -0.000000332 -0.000000271 0.000000552 24 6 -0.000000892 -0.000000501 -0.000000057 25 6 -0.000001135 -0.000001501 0.000001194 26 1 -0.000000964 -0.000000948 0.000000499 27 1 -0.000001162 0.000000207 0.000000794 28 1 -0.000000939 -0.000000409 -0.000000349 29 6 -0.000000425 -0.000000156 0.000001220 30 1 -0.000001105 -0.000000335 0.000000830 31 1 -0.000000484 -0.000000770 0.000000748 32 1 0.000000561 -0.000000587 0.000000196 33 6 -0.000000603 -0.000001162 0.000001541 34 1 -0.000001017 -0.000001407 -0.000000013 35 1 -0.000001276 -0.000000546 -0.000000565 36 1 0.000000042 -0.000000176 -0.000000154 37 6 -0.000000069 -0.000001359 0.000000740 38 6 -0.000000297 -0.000001912 0.000001100 39 1 0.000000182 -0.000000483 -0.000000548 40 1 -0.000000387 -0.000001576 -0.000000108 41 1 -0.000000093 -0.000000883 -0.000000063 42 6 0.000000335 -0.000001809 0.000001000 43 1 0.000000826 -0.000000333 -0.000000050 44 1 0.000000343 -0.000000518 0.000001108 45 1 -0.000000157 -0.000000653 0.000000481 46 6 -0.000000183 -0.000001253 0.000001803 47 1 0.000000272 0.000000558 -0.000000311 48 1 -0.000001281 -0.000000233 0.000000819 49 1 -0.000000349 -0.000001517 -0.000000035 50 6 -0.000001576 0.000000870 -0.000000025 51 6 -0.000003516 0.000001537 0.000000490 52 1 -0.000001433 -0.000000306 0.000001024 53 1 0.000001971 0.000001899 0.000000021 54 1 0.000000355 -0.000002809 -0.000002804 55 6 -0.000000919 0.000001912 -0.000001341 56 1 -0.000000594 0.000000216 0.000000053 57 1 -0.000000643 -0.000000298 -0.000001649 58 1 -0.000001555 0.000001160 -0.000001100 59 6 0.000000435 -0.000002080 -0.000001062 60 1 -0.000000389 -0.000001971 0.000001616 61 1 -0.000003564 0.000002016 -0.000000483 62 1 0.000002316 -0.000000589 0.000002688 63 6 0.000000115 0.000001456 -0.000001003 64 6 -0.000000187 0.000002064 -0.000001305 65 1 0.000000133 0.000001061 -0.000000780 66 1 0.000000350 0.000001023 -0.000000665 67 1 -0.000000060 0.000000730 -0.000000778 68 6 -0.000000231 0.000001080 0.000000414 69 1 0.000000666 -0.000000102 -0.000000838 70 1 0.000001681 0.000001320 0.000000392 71 1 -0.000000534 0.000001807 -0.000000564 72 6 -0.000000478 0.000001034 -0.000000921 73 1 -0.000000109 0.000000920 -0.000000058 74 1 -0.000000344 0.000000202 -0.000000169 75 1 0.000000006 0.000000405 0.000000146 76 6 0.000001399 -0.000000944 -0.000004560 77 6 0.000023014 0.000060207 0.000038428 78 1 0.000048472 -0.000054675 0.000031466 79 1 -0.000091849 -0.000018429 0.000007694 80 1 0.000020005 0.000026047 -0.000078586 81 6 -0.000001259 0.000000330 -0.000002215 82 1 0.000001164 -0.000000884 -0.000000793 83 1 -0.000000319 0.000001838 -0.000001773 84 1 0.000000951 0.000001846 0.000000756 85 6 0.000000175 0.000001167 -0.000001878 86 1 0.000001375 0.000001126 0.000000323 87 1 0.000000200 0.000001571 -0.000000652 88 1 -0.000001081 -0.000000173 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091849 RMS 0.000010374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 11 12 13 14 15 16 18 17 19 21 DE= -2.14D-08 DEPred=-7.20D-08 R= 2.97D-01 Trust test= 2.97D-01 RLast= 1.98D-02 DXMaxT set to 8.52D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 1 0 1 0 -1 0 0 -1 1 1 ITU= 0 Eigenvalues --- 0.00013 0.00022 0.00037 0.00055 0.00061 Eigenvalues --- 0.00065 0.00075 0.00101 0.00121 0.00126 Eigenvalues --- 0.00130 0.00169 0.00176 0.00189 0.00211 Eigenvalues --- 0.00212 0.00225 0.00272 0.00279 0.00297 Eigenvalues --- 0.00313 0.00323 0.00328 0.00337 0.00451 Eigenvalues --- 0.00458 0.00500 0.00554 0.00557 0.00572 Eigenvalues --- 0.00607 0.00616 0.00623 0.00636 0.00646 Eigenvalues --- 0.00662 0.00684 0.00693 0.00698 0.00721 Eigenvalues --- 0.00731 0.00792 0.00800 0.00813 0.00835 Eigenvalues --- 0.00843 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01097 0.01116 0.01211 Eigenvalues --- 0.01229 0.01339 0.01342 0.01360 0.01384 Eigenvalues --- 0.01463 0.01488 0.01506 0.01554 0.01678 Eigenvalues --- 0.01706 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05696 0.05839 0.05864 Eigenvalues --- 0.05878 0.05887 0.05889 0.05914 0.05934 Eigenvalues --- 0.05949 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06920 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10592 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10758 0.10797 0.10801 0.10835 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11014 0.11252 0.11510 0.11667 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11981 0.12060 0.12089 0.12418 0.13104 Eigenvalues --- 0.16882 0.16956 0.16988 0.17101 0.17450 Eigenvalues --- 0.17489 0.18009 0.18035 0.18055 0.18092 Eigenvalues --- 0.18246 0.18353 0.18822 0.19975 0.20025 Eigenvalues --- 0.20053 0.20114 0.21553 0.21602 0.23235 Eigenvalues --- 0.26152 0.26286 0.26395 0.26488 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37321 0.37534 Eigenvalues --- 0.38103 0.38806 0.38934 0.39005 0.39185 Eigenvalues --- 0.39247 0.39293 0.40043 0.40156 0.40253 Eigenvalues --- 0.40281 0.46147 0.48032 0.48056 0.48379 Eigenvalues --- 0.48537 0.52492 0.62729 0.62863 0.62908 Eigenvalues --- 0.62994 0.63443 0.63504 0.65903 0.66115 Eigenvalues --- 0.66687 0.66941 0.67069 0.67101 0.69677 Eigenvalues --- 0.69681 0.69837 0.69857 0.70352 0.70443 Eigenvalues --- 0.77138 0.77220 0.77484 0.79864 0.80104 Eigenvalues --- 0.80373 0.80542 0.80734 0.80803 0.80915 Eigenvalues --- 0.81116 0.81263 0.81572 0.81803 0.81894 Eigenvalues --- 0.81932 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82552 0.82615 0.82835 0.83281 0.85520 Eigenvalues --- 0.85729 0.85853 0.86066 0.86225 0.86457 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-1.31264741D-07 EMin= 1.28916325D-04 Quartic linear search produced a step of -0.52812. B after Tr= 0.000015 -0.000004 0.000407 Rot= 1.000000 -0.000040 -0.000003 0.000002 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00034 0.00000 0.00001 0.00003 0.00006 -0.00028 Y1 1.79689 -0.00000 -0.00008 -0.00001 -0.00009 1.79679 Z1 0.02533 0.00000 -0.00010 0.00139 0.00183 0.02716 X2 0.23733 0.00000 -0.00013 -0.00086 -0.00098 0.23635 Y2 4.06375 -0.00000 -0.00013 0.00072 0.00091 4.06467 Z2 -4.04364 -0.00000 -0.00014 0.00170 0.00229 -4.04135 X3 -2.14262 0.00000 0.00028 -0.00033 -0.00003 -2.14265 Y3 6.26770 0.00000 0.00025 0.00044 0.00085 6.26854 Z3 -1.97233 -0.00000 -0.00009 0.00262 0.00344 -1.96888 X4 0.06586 0.00000 0.00060 0.00026 0.00091 0.06677 Y4 8.69040 -0.00000 -0.00001 -0.00004 -0.00007 8.69034 Z4 0.14587 0.00000 -0.00016 0.00254 0.00347 0.14934 X5 2.17146 0.00000 0.00039 0.00054 0.00098 2.17244 Y5 6.11596 -0.00000 -0.00020 -0.00053 -0.00091 6.11505 Z5 2.20548 0.00000 -0.00021 0.00162 0.00228 2.20776 X6 -0.31025 0.00000 0.00027 0.00081 0.00113 -0.30912 Y6 3.92446 0.00000 -0.00001 -0.00071 -0.00105 3.92341 Z6 4.16166 -0.00000 -0.00017 0.00177 0.00233 4.16398 X7 5.44551 0.00000 0.00004 -0.00004 0.00002 5.44553 Y7 -1.57286 -0.00000 -0.00003 -0.00006 -0.00011 -1.57297 Z7 -0.04157 0.00000 -0.00005 0.00002 0.00022 -0.04135 X8 -5.42527 -0.00000 -0.00006 0.00002 -0.00003 -5.42530 Y8 -1.61028 0.00000 -0.00001 -0.00000 -0.00000 -1.61028 Z8 0.04083 -0.00000 0.00008 0.00004 0.00042 0.04125 X9 2.86588 -0.00000 -0.00005 -0.00002 -0.00006 2.86582 Y9 -0.07946 -0.00000 -0.00017 -0.00010 -0.00029 -0.07974 Z9 0.10683 0.00000 -0.00035 0.00065 0.00068 0.10751 X10 -2.83028 -0.00000 -0.00005 0.00011 0.00007 -2.83021 Y10 -0.14174 0.00000 -0.00002 -0.00004 -0.00004 -0.14178 Z10 -0.11001 0.00000 0.00027 0.00141 0.00209 -0.10793 X11 6.58840 -0.00000 -0.00006 0.00146 0.00142 6.58982 Y11 -2.07588 -0.00000 0.00061 0.00093 0.00126 -2.07462 Z11 3.31297 0.00000 0.00007 -0.00035 -0.00007 3.31290 X12 7.56106 -0.00000 -0.00028 0.00183 0.00159 7.56265 Y12 0.47851 -0.00000 0.00088 0.00130 0.00180 0.48031 Z12 4.35720 0.00000 -0.00037 -0.00161 -0.00158 4.35562 X13 7.93080 0.00000 -0.00040 0.00274 0.00239 7.93319 Y13 0.21571 -0.00000 0.00131 0.00199 0.00276 0.21847 Z13 6.39364 0.00000 -0.00030 -0.00169 -0.00161 6.39203 X14 6.11425 -0.00000 -0.00035 0.00173 0.00143 6.11568 Y14 1.96833 -0.00000 0.00075 0.00121 0.00161 1.96994 Z14 4.15278 0.00000 -0.00077 -0.00149 -0.00173 4.15105 X15 9.33143 0.00000 -0.00025 0.00145 0.00124 9.33267 Y15 1.10882 -0.00000 0.00079 0.00100 0.00149 1.11031 Z15 3.47775 -0.00000 -0.00039 -0.00261 -0.00255 3.47519 X16 8.68393 -0.00000 0.00005 0.00179 0.00186 8.68578 Y16 -4.07392 -0.00000 0.00082 0.00120 0.00170 -4.07222 Z16 3.63991 0.00000 0.00053 -0.00077 -0.00020 3.63971 X17 9.33229 -0.00000 -0.00005 0.00281 0.00280 9.33508 Y17 -3.99372 -0.00000 0.00123 0.00190 0.00266 -3.99106 Z17 5.62332 -0.00000 0.00054 -0.00113 -0.00055 5.62277 X18 10.33472 0.00000 0.00008 0.00113 0.00123 10.33595 Y18 -3.73055 -0.00000 0.00070 0.00097 0.00144 -3.72910 Z18 2.42462 -0.00000 0.00054 -0.00174 -0.00114 2.42348 X19 8.00065 -0.00000 0.00018 0.00177 0.00197 8.00262 Y19 -6.00532 -0.00000 0.00071 0.00102 0.00144 -6.00388 Z19 3.29272 0.00000 0.00086 0.00021 0.00096 3.29368 X20 4.33229 0.00000 -0.00009 0.00231 0.00225 4.33454 Y20 -2.75319 -0.00000 0.00077 0.00125 0.00161 -2.75159 Z20 5.05693 0.00000 0.00010 0.00089 0.00116 5.05809 X21 5.07967 0.00000 -0.00017 0.00310 0.00298 5.08265 Y21 -2.81824 -0.00000 0.00117 0.00237 0.00297 -2.81527 Z21 7.00533 -0.00000 0.00014 0.00062 0.00092 7.00624 X22 3.46247 -0.00000 0.00006 0.00263 0.00271 3.46518 Y22 -4.59084 -0.00000 0.00064 0.00084 0.00109 -4.58974 Z22 4.66252 0.00000 0.00039 0.00214 0.00256 4.66508 X23 2.86278 -0.00000 -0.00019 0.00190 0.00174 2.86452 Y23 -1.28148 -0.00000 0.00064 0.00084 0.00107 -1.28040 Z23 4.97000 0.00000 -0.00021 0.00080 0.00088 4.97087 X24 4.89274 -0.00000 0.00027 -0.00065 -0.00039 4.89235 Y24 -4.71347 -0.00000 -0.00034 -0.00059 -0.00082 -4.71428 Z24 -1.68313 -0.00000 0.00044 0.00118 0.00164 -1.68149 X25 3.36666 -0.00000 0.00020 0.00002 0.00022 3.36688 Y25 -6.39630 -0.00000 -0.00007 0.00011 0.00001 -6.39630 Z25 0.15445 0.00000 0.00064 0.00241 0.00293 0.15738 X26 2.67946 -0.00000 0.00044 -0.00060 -0.00017 2.67929 Y26 -8.05519 -0.00000 -0.00034 -0.00020 -0.00049 -8.05568 Z26 -0.90909 0.00000 0.00091 0.00328 0.00394 -0.90515 X27 1.71533 -0.00000 0.00005 0.00042 0.00047 1.71581 Y27 -5.37400 0.00000 -0.00004 0.00044 0.00032 -5.37367 Z27 0.90365 0.00000 0.00025 0.00290 0.00313 0.90678 X28 4.51150 -0.00000 0.00009 0.00073 0.00083 4.51233 Y28 -7.09800 -0.00000 0.00034 0.00054 0.00073 -7.09728 Z28 1.73728 -0.00000 0.00089 0.00209 0.00280 1.74009 X29 3.16080 -0.00000 0.00040 -0.00144 -0.00105 3.15975 Y29 -4.30968 -0.00000 -0.00083 -0.00134 -0.00186 -4.31154 Z29 -4.01710 0.00000 0.00026 0.00164 0.00195 -4.01515 X30 2.30985 -0.00000 0.00036 -0.00242 -0.00208 2.30776 Y30 -6.15446 -0.00000 -0.00091 -0.00126 -0.00182 -6.15629 Z30 -4.49996 0.00000 0.00066 0.00308 0.00364 -4.49632 X31 4.18768 -0.00000 0.00051 -0.00177 -0.00129 4.18639 Y31 -3.64855 -0.00000 -0.00126 -0.00281 -0.00364 -3.65219 Z31 -5.68977 0.00000 0.00016 0.00085 0.00110 -5.68867 X32 1.61567 0.00000 0.00043 -0.00070 -0.00028 1.61539 Y32 -2.97616 -0.00000 -0.00068 -0.00042 -0.00083 -2.97698 Z32 -3.60093 0.00000 -0.00013 0.00139 0.00142 -3.59951 X33 7.26728 -0.00000 0.00038 -0.00102 -0.00065 7.26663 Y33 -6.18337 -0.00000 -0.00038 -0.00095 -0.00115 -6.18453 Z33 -2.51106 0.00000 0.00087 0.00075 0.00150 -2.50956 X34 6.63810 -0.00000 0.00052 -0.00137 -0.00088 6.63722 Y34 -8.03761 -0.00000 -0.00055 -0.00119 -0.00151 -8.03913 Z34 -3.23921 -0.00000 0.00119 0.00166 0.00259 -3.23662 X35 8.58737 -0.00000 0.00030 -0.00035 -0.00006 8.58731 Y35 -6.54010 -0.00000 -0.00001 -0.00042 -0.00039 -6.54048 Z35 -0.94487 -0.00000 0.00102 0.00030 0.00116 -0.94371 X36 8.30045 0.00000 0.00044 -0.00169 -0.00128 8.29918 Y36 -5.23787 -0.00000 -0.00062 -0.00149 -0.00182 -5.23969 Z36 -4.04515 -0.00000 0.00075 -0.00005 0.00065 -4.04450 X37 7.81825 -0.00000 0.00000 -0.00106 -0.00105 7.81719 Y37 0.33680 -0.00000 -0.00022 -0.00041 -0.00050 0.33630 Z37 -1.90949 0.00000 -0.00031 -0.00162 -0.00153 -1.91102 X38 10.59439 -0.00000 0.00003 -0.00086 -0.00082 10.59357 Y38 -0.49088 -0.00000 -0.00002 -0.00025 -0.00018 -0.49107 Z38 -1.58469 0.00000 -0.00009 -0.00300 -0.00278 -1.58747 X39 11.73851 0.00000 0.00002 -0.00170 -0.00168 11.73683 Y39 0.56946 -0.00000 -0.00022 -0.00065 -0.00067 0.56879 Z39 -2.97304 -0.00000 -0.00026 -0.00399 -0.00386 -2.97690 X40 10.88401 -0.00000 0.00015 -0.00103 -0.00088 10.88313 Y40 -2.51738 -0.00000 -0.00008 -0.00036 -0.00032 -2.51770 Z40 -1.94847 -0.00000 0.00029 -0.00255 -0.00211 -1.95057 X41 11.34399 -0.00000 -0.00004 0.00022 0.00019 11.34418 Y41 -0.04875 -0.00000 0.00037 0.00035 0.00065 -0.04810 Z41 0.30186 -0.00000 -0.00015 -0.00356 -0.00337 0.29850 X42 7.55645 0.00000 -0.00012 -0.00072 -0.00082 7.55563 Y42 3.18057 -0.00000 -0.00012 -0.00024 -0.00029 3.18028 Z42 -1.26662 0.00000 -0.00082 -0.00220 -0.00239 -1.26901 X43 9.01290 0.00000 -0.00027 -0.00173 -0.00199 9.01092 Y43 4.18496 -0.00000 -0.00024 -0.00048 -0.00057 4.18439 Z43 -2.37599 -0.00000 -0.00114 -0.00374 -0.00419 -2.38018 X44 7.83670 0.00000 0.00006 0.00104 0.00113 7.83783 Y44 3.65418 -0.00000 0.00027 0.00033 0.00051 3.65469 Z44 0.72867 0.00000 -0.00093 -0.00258 -0.00286 0.72581 X45 5.68850 -0.00000 -0.00021 -0.00125 -0.00144 5.68706 Y45 3.88424 -0.00000 -0.00032 -0.00046 -0.00066 3.88358 Z45 -1.85062 0.00000 -0.00077 -0.00074 -0.00082 -1.85144 X46 7.13658 -0.00000 0.00007 -0.00273 -0.00267 7.13391 Y46 0.17949 -0.00000 -0.00077 -0.00127 -0.00168 0.17781 Z46 -4.74859 0.00000 -0.00029 -0.00117 -0.00108 -4.74967 X47 8.24895 0.00000 0.00003 -0.00354 -0.00352 8.24543 Y47 1.64437 0.00000 -0.00090 -0.00139 -0.00187 1.64249 Z47 -5.73400 -0.00000 -0.00055 -0.00228 -0.00233 -5.73633 X48 5.11530 -0.00000 0.00006 -0.00300 -0.00295 5.11235 Y48 0.58638 -0.00000 -0.00092 -0.00169 -0.00224 0.58415 Z48 -5.06816 0.00000 -0.00041 -0.00009 -0.00008 -5.06823 X49 7.62069 -0.00000 0.00018 -0.00295 -0.00279 7.61790 Y49 -1.64879 -0.00000 -0.00091 -0.00146 -0.00195 -1.65074 Z49 -5.60253 -0.00000 0.00006 -0.00089 -0.00059 -5.60312 X50 -5.56744 -0.00000 -0.00014 -0.00135 -0.00147 -5.56892 Y50 -3.40173 0.00000 -0.00060 -0.00034 -0.00117 -3.40290 Z50 3.13390 -0.00000 -0.00024 -0.00024 -0.00032 3.13358 X51 -2.95462 -0.00000 -0.00019 -0.00165 -0.00182 -2.95644 Y51 -4.56661 0.00000 -0.00087 -0.00036 -0.00151 -4.56812 Z51 3.74532 0.00000 -0.00055 0.00107 0.00058 3.74590 X52 -3.05717 -0.00000 -0.00025 -0.00289 -0.00311 -3.06028 Y52 -5.31949 -0.00000 -0.00141 -0.00090 -0.00276 -5.32225 Z52 5.68943 0.00000 -0.00077 0.00080 0.00004 5.68946 X53 -1.45687 0.00000 -0.00016 -0.00162 -0.00176 -1.45863 Y53 -3.11622 0.00000 -0.00087 -0.00027 -0.00143 -3.11765 Z53 3.68315 0.00000 -0.00011 0.00247 0.00253 3.68568 X54 -2.42544 0.00000 -0.00020 -0.00076 -0.00096 -2.42639 Y54 -6.13516 -0.00000 -0.00052 0.00001 -0.00071 -6.13586 Z54 2.50025 -0.00000 -0.00099 0.00098 -0.00008 2.50018 X55 -7.60809 -0.00000 -0.00027 -0.00141 -0.00166 -7.60975 Y55 -5.47706 0.00000 -0.00051 -0.00038 -0.00113 -5.47819 Z55 3.27863 -0.00000 -0.00066 -0.00159 -0.00224 3.27639 X56 -7.65612 -0.00000 -0.00026 -0.00260 -0.00284 -7.65895 Y56 -6.18564 0.00000 -0.00094 -0.00054 -0.00187 -6.18752 Z56 5.24274 0.00000 -0.00082 -0.00167 -0.00254 5.24020 X57 -7.19274 -0.00000 -0.00041 -0.00068 -0.00108 -7.19382 Y57 -7.09618 -0.00000 -0.00026 -0.00028 -0.00069 -7.09687 Z57 2.04538 -0.00000 -0.00104 -0.00148 -0.00263 2.04275 X58 -9.50903 -0.00000 -0.00024 -0.00114 -0.00136 -9.51039 Y58 -4.77192 0.00000 -0.00028 -0.00034 -0.00082 -4.77274 Z58 2.81876 -0.00000 -0.00045 -0.00269 -0.00307 2.81570 X59 -6.06160 0.00000 0.00006 -0.00259 -0.00250 -6.06410 Y59 -1.47864 -0.00000 -0.00112 -0.00060 -0.00212 -1.48076 Z59 5.27949 -0.00000 0.00026 -0.00030 0.00029 5.27978 X60 -5.70673 -0.00000 0.00001 -0.00371 -0.00365 -5.71038 Y60 -2.45115 -0.00000 -0.00162 -0.00086 -0.00303 -2.45418 Z60 7.09002 0.00000 -0.00000 -0.00021 0.00003 7.09005 X61 -8.02479 -0.00000 0.00011 -0.00260 -0.00245 -8.02723 Y61 -0.80839 0.00000 -0.00095 -0.00056 -0.00190 -0.81030 Z61 5.31092 -0.00000 0.00048 -0.00140 -0.00053 5.31039 X62 -4.77264 0.00000 0.00023 -0.00248 -0.00220 -4.77484 Y62 0.15820 -0.00000 -0.00122 -0.00061 -0.00223 0.15597 Z62 5.15735 0.00000 0.00066 0.00071 0.00181 5.15916 X63 -5.57534 0.00000 -0.00014 0.00130 0.00115 -5.57419 Y63 -3.86114 0.00000 0.00041 0.00035 0.00100 -3.86014 Z63 -2.73971 -0.00000 -0.00025 -0.00036 -0.00048 -2.74020 X64 -8.21040 -0.00000 -0.00026 0.00170 0.00142 -8.20898 Y64 -4.93431 0.00000 0.00083 0.00023 0.00134 -4.93297 Z64 -3.36336 -0.00000 -0.00049 -0.00180 -0.00222 -3.36559 X65 -7.96564 0.00000 -0.00041 0.00257 0.00213 -7.96351 Y65 -6.40213 0.00000 0.00105 0.00046 0.00191 -6.40022 Z65 -4.82864 -0.00000 -0.00073 -0.00189 -0.00268 -4.83132 X66 -9.49411 0.00000 -0.00008 0.00201 0.00191 -9.49219 Y66 -3.49610 0.00000 0.00111 0.00026 0.00172 -3.49439 Z66 -4.13840 -0.00000 -0.00026 -0.00227 -0.00235 -4.14075 X67 -9.12867 -0.00000 -0.00039 0.00092 0.00052 -9.12815 Y67 -5.82778 0.00000 0.00066 -0.00008 0.00074 -5.82704 Z67 -1.72491 -0.00000 -0.00065 -0.00240 -0.00307 -1.72798 X68 -4.46762 -0.00000 0.00006 0.00221 0.00225 -4.46536 Y68 -2.56900 0.00000 0.00073 0.00069 0.00184 -2.56716 Z68 -5.12531 0.00000 0.00002 0.00024 0.00048 -5.12483 X69 -4.38631 0.00000 -0.00091 0.00413 0.00319 -4.38312 Y69 -4.02407 -0.00000 0.00123 0.00053 0.00229 -4.02178 Z69 -6.62023 -0.00000 -0.00052 0.00049 0.00008 -6.62015 X70 -2.53547 0.00000 0.00047 0.00153 0.00198 -2.53350 Y70 -1.88417 0.00000 -0.00039 0.00200 0.00200 -1.88217 Z70 -4.77135 0.00000 -0.00004 0.00140 0.00163 -4.76972 X71 -5.59894 -0.00000 0.00079 0.00162 0.00240 -5.59654 Y71 -0.99320 0.00000 0.00160 -0.00017 0.00191 -0.99130 Z71 -5.84775 -0.00000 0.00078 -0.00075 0.00039 -5.84736 X72 -3.76980 -0.00000 -0.00040 0.00124 0.00083 -3.76897 Y72 -6.09991 0.00000 0.00009 0.00049 0.00076 -6.09915 Z72 -2.21040 -0.00000 -0.00073 0.00043 -0.00036 -2.21076 X73 -3.57016 -0.00000 -0.00053 0.00249 0.00194 -3.56822 Y73 -7.17903 0.00000 0.00049 0.00072 0.00153 -7.17751 Z73 -3.98597 -0.00000 -0.00099 0.00043 -0.00070 -3.98667 X74 -4.48635 -0.00000 -0.00054 0.00049 -0.00007 -4.48641 Y74 -7.40471 0.00000 -0.00018 0.00026 0.00015 -7.40457 Z74 -0.76424 -0.00000 -0.00105 -0.00015 -0.00136 -0.76560 X75 -1.88062 0.00000 -0.00030 0.00079 0.00048 -1.88014 Y75 -5.42298 0.00000 -0.00028 0.00065 0.00050 -5.42247 Z75 -1.65959 0.00000 -0.00059 0.00171 0.00112 -1.65847 X76 -8.12696 0.00000 -0.00000 0.00023 0.00024 -8.12672 Y76 0.74693 -0.00000 0.00008 0.00012 0.00022 0.74715 Z76 -0.11214 -0.00000 0.00041 -0.00088 0.00004 -0.11210 X77 -7.59104 0.00002 0.00013 -0.00058 -0.00042 -7.59146 Y77 3.03712 0.00006 -0.00011 -0.00025 -0.00048 3.03664 Z77 1.64348 0.00004 0.00053 -0.00007 0.00115 1.64463 X78 -8.72959 0.00005 -0.00233 0.00139 -0.00091 -8.73050 Y78 4.63854 -0.00005 -0.00110 0.00042 -0.00073 4.63782 Z78 0.94118 0.00003 0.00254 -0.00116 0.00220 0.94338 X79 -5.59225 -0.00009 -0.00055 -0.00044 -0.00096 -5.59320 Y79 3.60320 -0.00002 0.00170 -0.00135 0.00024 3.60344 Z79 1.61410 0.00001 -0.00217 0.00259 0.00114 1.61523 X80 -8.16380 0.00002 0.00324 -0.00320 0.00008 -8.16372 Y80 2.69881 0.00003 -0.00101 -0.00010 -0.00138 2.69743 Z80 3.60599 -0.00008 0.00116 -0.00100 0.00082 3.60682 X81 -10.77715 -0.00000 -0.00000 -0.00018 -0.00016 -10.77731 Y81 -0.28797 0.00000 0.00011 0.00010 0.00020 -0.28777 Z81 0.52029 -0.00000 0.00044 -0.00261 -0.00173 0.51856 X82 -12.15250 0.00000 0.00005 0.00009 0.00016 -12.15234 Y82 1.23817 -0.00000 0.00018 0.00022 0.00043 1.23860 Z82 0.14126 -0.00000 0.00060 -0.00308 -0.00191 0.13936 X83 -10.96659 -0.00000 0.00005 -0.00137 -0.00129 -10.96788 Y83 -0.79800 0.00000 -0.00003 -0.00036 -0.00055 -0.79856 Z83 2.52608 -0.00000 0.00041 -0.00284 -0.00204 2.52404 X84 -11.32256 0.00000 -0.00011 0.00046 0.00035 -11.32221 Y84 -1.92623 0.00000 0.00023 0.00038 0.00069 -1.92554 Z84 -0.63516 0.00000 0.00034 -0.00332 -0.00266 -0.63782 X85 -8.18002 0.00000 -0.00008 0.00177 0.00169 -8.17833 Y85 1.82392 0.00000 0.00061 0.00045 0.00131 1.82522 Z85 -2.83152 -0.00000 0.00063 -0.00078 0.00044 -2.83108 X86 -9.49759 0.00000 -0.00000 0.00214 0.00215 -9.49544 Y86 3.43980 0.00000 0.00068 0.00074 0.00167 3.44147 Z86 -2.84996 0.00000 0.00104 -0.00125 0.00051 -2.84945 X87 -8.86905 0.00000 -0.00015 0.00207 0.00192 -8.86713 Y87 0.44747 0.00000 0.00096 0.00070 0.00202 0.44949 Z87 -4.22357 -0.00000 0.00032 -0.00119 -0.00038 -4.22395 X88 -6.29879 -0.00000 -0.00008 0.00218 0.00211 -6.29668 Y88 2.51154 -0.00000 0.00069 0.00004 0.00102 2.51256 Z88 -3.41749 0.00000 0.00075 0.00010 0.00149 -3.41600 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004192 0.001800 NO RMS Displacement 0.001691 0.001200 NO Predicted change in Energy=-7.890084D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000268 0.939261 -0.015172 2 16 0 0.124603 2.102633 -2.188255 3 16 0 -1.129056 3.290590 -1.108981 4 16 0 0.045711 4.587628 -0.011978 5 16 0 1.158389 3.240325 1.097986 6 16 0 -0.155938 2.101727 2.154994 7 15 0 2.877170 -0.852158 -0.026795 8 15 0 -2.875366 -0.855463 0.027990 9 7 0 1.514336 -0.057039 0.041218 10 7 0 -1.500163 -0.083555 -0.066584 11 6 0 3.485379 -1.089374 1.751279 12 6 0 4.004881 0.270317 2.279265 13 1 0 4.202652 0.149372 3.358702 14 1 0 3.241099 1.058750 2.159196 15 1 0 4.941538 0.593255 1.806073 16 6 0 4.591989 -2.146425 1.939909 17 1 0 4.937707 -2.086765 2.987786 18 1 0 5.464475 -1.978091 1.291711 19 1 0 4.227367 -3.170557 1.774699 20 6 0 2.292745 -1.428763 2.682918 21 1 0 2.690508 -1.446197 3.713515 22 1 0 1.829680 -2.403575 2.492203 23 1 0 1.516861 -0.649014 2.625124 24 6 0 2.578294 -2.528031 -0.866079 25 6 0 1.770516 -3.399410 0.123357 26 1 0 1.403218 -4.285856 -0.423370 27 1 0 0.899031 -2.849284 0.512390 28 1 0 2.377263 -3.757864 0.965880 29 6 0 1.659657 -2.333209 -2.102694 30 1 0 1.205688 -3.312320 -2.340011 31 1 0 2.202179 -2.000729 -2.995041 32 1 0 0.844748 -1.621165 -1.893136 33 6 0 3.831764 -3.316737 -1.293467 34 1 0 3.495314 -4.303570 -1.661018 35 1 0 4.531713 -3.493043 -0.463109 36 1 0 4.377956 -2.831981 -2.115037 37 6 0 4.133025 0.137966 -1.035391 38 6 0 5.601358 -0.300922 -0.859574 39 1 0 6.206448 0.245829 -1.605293 40 1 0 5.751326 -1.376867 -1.033934 41 1 0 6.001104 -0.050842 0.133604 42 6 0 3.999325 1.648811 -0.720768 43 1 0 4.769730 2.168092 -1.319069 44 1 0 4.151355 1.917172 0.330193 45 1 0 3.010939 2.018441 -1.033347 46 6 0 3.768346 0.029825 -2.535235 47 1 0 4.357624 0.794403 -3.071421 48 1 0 2.698849 0.244905 -2.705407 49 1 0 4.020990 -0.945958 -2.970990 50 6 0 -2.950789 -1.776201 1.680250 51 6 0 -1.569376 -2.391042 2.012022 52 1 0 -1.623433 -2.772600 3.047181 53 1 0 -0.774764 -1.626298 1.965761 54 1 0 -1.292390 -3.232391 1.366344 55 6 0 -4.033564 -2.870019 1.776308 56 1 0 -4.058625 -3.227770 2.821729 57 1 0 -3.817026 -3.738044 1.137589 58 1 0 -5.038793 -2.498119 1.528152 59 6 0 -3.207909 -0.739376 2.799179 60 1 0 -3.020286 -1.238808 3.765315 61 1 0 -4.245760 -0.381525 2.811345 62 1 0 -2.523452 0.123681 2.719509 63 6 0 -2.960181 -2.070409 -1.423498 64 6 0 -4.356608 -2.639803 -1.742235 65 1 0 -4.230293 -3.429528 -2.504930 66 1 0 -5.034386 -1.883698 -2.163916 67 1 0 -4.842628 -3.096952 -0.866903 68 6 0 -2.373990 -1.409124 -2.697818 69 1 0 -2.334059 -2.192194 -3.476124 70 1 0 -1.350358 -1.046322 -2.517941 71 1 0 -2.971061 -0.580131 -3.093028 72 6 0 -2.007567 -3.252963 -1.125221 73 1 0 -1.904671 -3.839623 -2.055451 74 1 0 -2.387618 -3.929758 -0.348250 75 1 0 -1.006522 -2.892747 -0.840897 76 6 0 -4.301676 0.394392 -0.071472 77 6 0 -4.013380 1.620627 0.837098 78 1 0 -4.614559 2.463213 0.452933 79 1 0 -2.955177 1.917372 0.814523 80 1 0 -4.314706 1.459448 1.878882 81 6 0 -5.705140 -0.143740 0.274047 82 1 0 -6.430973 0.662473 0.061178 83 1 0 -5.804680 -0.395871 1.339888 84 1 0 -5.996995 -1.019791 -0.322673 85 6 0 -4.330201 0.940672 -1.519637 86 1 0 -5.024895 1.797568 -1.542445 87 1 0 -4.698070 0.201368 -2.243675 88 1 0 -3.334094 1.296416 -1.837100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113932 0.0744736 0.0600147 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.4877265901 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204662 LenP2D= 378957. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000091 -0.000012 0.000021 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 63977772. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 4088 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1328 1119. Error on total polarization charges = 0.02632 SCF Done: E(RMN15L) = -4579.02304860 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204662 LenP2D= 378957. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000000489 0.000000014 0.000000792 2 16 0.000004557 -0.000001196 -0.000000948 3 16 0.000002494 0.000001335 -0.000002422 4 16 0.000004021 0.000002510 -0.000001174 5 16 0.000004123 -0.000000674 0.000000970 6 16 -0.000001642 0.000000265 0.000001221 7 15 -0.000001404 -0.000001313 0.000000641 8 15 0.000000591 0.000002323 -0.000000606 9 7 0.000001910 -0.000001941 0.000000280 10 7 0.000000031 0.000001057 -0.000001195 11 6 -0.000000971 -0.000001977 0.000001181 12 6 0.000000397 -0.000002584 0.000000883 13 1 0.000000200 -0.000001453 0.000000883 14 1 0.000000029 -0.000000775 0.000000679 15 1 -0.000000923 -0.000001507 0.000001373 16 6 -0.000000460 -0.000002807 -0.000000027 17 1 -0.000000105 -0.000001505 0.000000549 18 1 -0.000001401 -0.000001502 0.000000930 19 1 -0.000000243 -0.000000347 0.000000022 20 6 0.000001647 -0.000001315 -0.000001998 21 1 0.000001305 -0.000001130 0.000003377 22 1 -0.000001140 -0.000003060 -0.000000731 23 1 -0.000002506 0.000001773 -0.000000046 24 6 -0.000001092 -0.000001409 0.000000962 25 6 -0.000001461 -0.000000426 -0.000000803 26 1 0.000000092 0.000000914 0.000000255 27 1 0.000001251 -0.000001419 -0.000000695 28 1 -0.000000227 -0.000000918 0.000000262 29 6 -0.000000378 -0.000000715 -0.000000755 30 1 0.000000398 0.000000845 -0.000000167 31 1 -0.000000350 0.000000090 0.000000166 32 1 -0.000000334 0.000000483 0.000000098 33 6 -0.000001370 -0.000001521 -0.000000518 34 1 -0.000000118 0.000000650 0.000000013 35 1 0.000000095 -0.000001058 0.000000474 36 1 -0.000000979 -0.000000687 0.000000770 37 6 0.000000423 -0.000001995 0.000000721 38 6 0.000000758 -0.000002212 0.000000919 39 1 -0.000000623 -0.000001510 0.000001594 40 1 -0.000000016 -0.000000151 0.000000663 41 1 0.000000093 -0.000001322 0.000000249 42 6 0.000001511 -0.000001487 0.000000896 43 1 0.000000068 -0.000001088 0.000001524 44 1 0.000000253 -0.000000844 0.000001124 45 1 0.000000231 0.000000022 0.000000621 46 6 0.000000865 -0.000000786 0.000000737 47 1 -0.000000306 -0.000000954 0.000001373 48 1 0.000000360 -0.000000031 0.000000382 49 1 0.000000095 0.000000373 0.000000706 50 6 -0.000000755 0.000001167 -0.000000584 51 6 -0.000000646 0.000000446 -0.000001019 52 1 0.000000013 0.000000575 -0.000000397 53 1 -0.000000686 -0.000000069 -0.000001211 54 1 -0.000001282 0.000000675 0.000000491 55 6 -0.000001628 0.000001043 -0.000000685 56 1 -0.000000379 0.000000397 -0.000001131 57 1 -0.000000841 0.000001608 -0.000000047 58 1 0.000000498 0.000000502 0.000000300 59 6 -0.000000270 -0.000001678 -0.000001221 60 1 -0.000000369 -0.000001913 0.000001248 61 1 -0.000002092 0.000001551 0.000000160 62 1 0.000002861 0.000002416 0.000000163 63 6 -0.000000557 0.000001210 -0.000000435 64 6 -0.000000358 0.000001763 -0.000000728 65 1 -0.000000247 0.000000875 -0.000000153 66 1 -0.000000201 0.000000673 0.000000039 67 1 -0.000000161 0.000000530 -0.000000099 68 6 0.000000598 0.000001146 -0.000000800 69 1 -0.000000151 0.000001034 0.000000481 70 1 -0.000001203 0.000000316 -0.000000225 71 1 0.000000230 0.000000099 -0.000000468 72 6 -0.000000752 0.000001268 -0.000000318 73 1 -0.000000124 0.000000690 -0.000000018 74 1 -0.000000414 0.000000559 -0.000000461 75 1 -0.000001174 0.000000424 0.000000121 76 6 -0.000000319 0.000002441 -0.000000950 77 6 -0.000004062 -0.000008200 -0.000010008 78 1 -0.000006208 0.000011507 -0.000011506 79 1 0.000020598 0.000003298 0.000004121 80 1 -0.000009567 -0.000001384 0.000010527 81 6 0.000000977 0.000002347 -0.000000127 82 1 -0.000001001 0.000001142 -0.000001296 83 1 0.000000276 0.000001692 0.000001559 84 1 0.000000035 -0.000001454 0.000000532 85 6 0.000000367 0.000001271 0.000000214 86 1 -0.000001259 0.000002238 -0.000000231 87 1 -0.000001554 0.000000072 -0.000000993 88 1 0.000001570 0.000000686 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020598 RMS 0.000002382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 11 12 13 14 16 18 20 21 22 DE= -2.46D-08 DEPred=-7.89D-08 R= 3.12D-01 Trust test= 3.12D-01 RLast= 2.75D-02 DXMaxT set to 8.52D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 1 0 1 0 -1 0 0 -1 1 ITU= 1 0 Eigenvalues --- 0.00017 0.00025 0.00037 0.00056 0.00062 Eigenvalues --- 0.00069 0.00076 0.00101 0.00120 0.00127 Eigenvalues --- 0.00130 0.00170 0.00176 0.00189 0.00211 Eigenvalues --- 0.00212 0.00225 0.00271 0.00278 0.00297 Eigenvalues --- 0.00313 0.00323 0.00327 0.00338 0.00451 Eigenvalues --- 0.00458 0.00500 0.00554 0.00557 0.00572 Eigenvalues --- 0.00607 0.00616 0.00623 0.00636 0.00646 Eigenvalues --- 0.00662 0.00684 0.00693 0.00698 0.00721 Eigenvalues --- 0.00731 0.00792 0.00800 0.00813 0.00835 Eigenvalues --- 0.00843 0.00873 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01097 0.01116 0.01211 Eigenvalues --- 0.01229 0.01339 0.01342 0.01360 0.01384 Eigenvalues --- 0.01463 0.01488 0.01506 0.01554 0.01678 Eigenvalues --- 0.01706 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05696 0.05839 0.05864 Eigenvalues --- 0.05878 0.05887 0.05889 0.05914 0.05934 Eigenvalues --- 0.05950 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06919 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10592 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10758 0.10797 0.10801 0.10835 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11014 0.11252 0.11510 0.11667 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11981 0.12060 0.12089 0.12418 0.13104 Eigenvalues --- 0.16882 0.16955 0.16988 0.17101 0.17450 Eigenvalues --- 0.17489 0.18009 0.18034 0.18055 0.18092 Eigenvalues --- 0.18246 0.18352 0.18822 0.19975 0.20025 Eigenvalues --- 0.20052 0.20113 0.21553 0.21601 0.23235 Eigenvalues --- 0.26152 0.26285 0.26395 0.26487 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37320 0.37532 Eigenvalues --- 0.38102 0.38806 0.38934 0.39005 0.39184 Eigenvalues --- 0.39247 0.39292 0.40043 0.40154 0.40252 Eigenvalues --- 0.40280 0.46147 0.48032 0.48056 0.48379 Eigenvalues --- 0.48537 0.52492 0.62729 0.62862 0.62908 Eigenvalues --- 0.62992 0.63443 0.63504 0.65903 0.66114 Eigenvalues --- 0.66687 0.66940 0.67069 0.67100 0.69677 Eigenvalues --- 0.69681 0.69837 0.69857 0.70352 0.70443 Eigenvalues --- 0.77138 0.77219 0.77484 0.79864 0.80104 Eigenvalues --- 0.80372 0.80542 0.80734 0.80803 0.80915 Eigenvalues --- 0.81116 0.81262 0.81572 0.81803 0.81893 Eigenvalues --- 0.81932 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82552 0.82615 0.82835 0.83281 0.85520 Eigenvalues --- 0.85729 0.85852 0.86066 0.86225 0.86457 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-4.06707341D-08 EMin= 1.70506510D-04 Quartic linear search produced a step of -0.42062. B after Tr= -0.000021 -0.000003 0.000092 Rot= 1.000000 -0.000009 0.000000 -0.000002 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00028 0.00000 -0.00002 0.00003 -0.00002 -0.00030 Y1 1.79679 0.00000 0.00004 0.00001 0.00004 1.79684 Z1 0.02716 0.00000 -0.00077 0.00030 -0.00034 0.02681 X2 0.23635 0.00000 0.00041 0.00008 0.00046 0.23681 Y2 4.06467 -0.00000 -0.00038 0.00021 -0.00010 4.06456 Z2 -4.04135 -0.00000 -0.00096 0.00040 -0.00039 -4.04174 X3 -2.14265 0.00000 0.00001 -0.00022 -0.00025 -2.14290 Y3 6.26854 0.00000 -0.00036 -0.00016 -0.00049 6.26805 Z3 -1.96888 -0.00000 -0.00145 0.00047 -0.00078 -1.96966 X4 0.06677 0.00000 -0.00038 -0.00046 -0.00090 0.06587 Y4 8.69034 0.00000 0.00003 -0.00006 -0.00003 8.69030 Z4 0.14934 -0.00000 -0.00146 0.00062 -0.00058 0.14876 X5 2.17244 0.00000 -0.00041 -0.00027 -0.00072 2.17172 Y5 6.11505 -0.00000 0.00038 0.00001 0.00036 6.11541 Z5 2.20776 0.00000 -0.00096 0.00052 -0.00024 2.20753 X6 -0.30912 -0.00000 -0.00048 -0.00013 -0.00065 -0.30977 Y6 3.92341 0.00000 0.00044 -0.00022 0.00014 3.92355 Z6 4.16398 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0.00008 0.00084 4.35646 X13 7.93319 0.00000 -0.00101 0.00086 -0.00017 7.93303 Y13 0.21847 -0.00000 -0.00116 -0.00097 -0.00222 0.21625 Z13 6.39203 0.00000 0.00068 -0.00001 0.00076 6.39279 X14 6.11568 0.00000 -0.00060 0.00063 -0.00000 6.11568 Y14 1.96994 -0.00000 -0.00068 -0.00056 -0.00129 1.96864 Z14 4.15105 0.00000 0.00073 0.00049 0.00135 4.15240 X15 9.33267 -0.00000 -0.00052 0.00050 -0.00004 9.33263 Y15 1.11031 -0.00000 -0.00063 -0.00059 -0.00125 1.10906 Z15 3.47519 0.00000 0.00107 -0.00007 0.00112 3.47632 X16 8.68578 -0.00000 -0.00078 0.00032 -0.00046 8.68532 Y16 -4.07222 -0.00000 -0.00071 -0.00058 -0.00134 -4.07356 Z16 3.63971 -0.00000 0.00008 -0.00070 -0.00060 3.63911 X17 9.33508 -0.00000 -0.00118 0.00058 -0.00060 9.33448 Y17 -3.99106 -0.00000 -0.00112 -0.00088 -0.00208 -3.99314 Z17 5.62277 0.00000 0.00023 -0.00077 -0.00052 5.62225 X18 10.33595 -0.00000 -0.00052 0.00018 -0.00035 10.33561 Y18 -3.72910 -0.00000 -0.00061 -0.00047 -0.00109 -3.73020 Z18 2.42348 0.00000 0.00048 -0.00087 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0.00083 -5.59237 Y79 3.60344 0.00000 -0.00010 -0.00141 -0.00156 3.60188 Z79 1.61523 0.00000 -0.00048 0.00170 0.00138 1.61661 X80 -8.16372 -0.00001 -0.00003 -0.00279 -0.00285 -8.16658 Y80 2.69743 -0.00000 0.00058 0.00099 0.00147 2.69890 Z80 3.60682 0.00001 -0.00035 -0.00129 -0.00150 3.60532 X81 -10.77731 0.00000 0.00007 0.00002 0.00007 -10.77725 Y81 -0.28777 0.00000 -0.00008 0.00011 -0.00002 -0.28779 Z81 0.51856 -0.00000 0.00073 -0.00094 -0.00013 0.51843 X82 -12.15234 -0.00000 -0.00007 0.00010 0.00000 -12.15234 Y82 1.23860 0.00000 -0.00018 0.00010 -0.00013 1.23847 Z82 0.13936 -0.00000 0.00080 -0.00127 -0.00035 0.13901 X83 -10.96788 0.00000 0.00054 -0.00029 0.00024 -10.96764 Y83 -0.79856 0.00000 0.00023 0.00027 0.00041 -0.79815 Z83 2.52404 0.00000 0.00086 -0.00093 0.00000 2.52404 X84 -11.32221 0.00000 -0.00015 0.00017 0.00001 -11.32220 Y84 -1.92554 -0.00000 -0.00029 0.00002 -0.00030 -1.92584 Z84 -0.63782 0.00000 0.00112 -0.00090 0.00028 -0.63755 X85 -8.17833 0.00000 -0.00071 0.00055 -0.00019 -8.17852 Y85 1.82522 0.00000 -0.00055 -0.00049 -0.00102 1.82421 Z85 -2.83108 0.00000 -0.00018 -0.00084 -0.00090 -2.83198 X86 -9.49544 -0.00000 -0.00090 0.00069 -0.00025 -9.49569 Y86 3.44147 0.00000 -0.00070 -0.00039 -0.00107 3.44040 Z86 -2.84945 -0.00000 -0.00022 -0.00133 -0.00140 -2.85084 X87 -8.86713 -0.00000 -0.00081 0.00055 -0.00028 -8.86741 Y87 0.44949 0.00000 -0.00085 -0.00075 -0.00155 0.44794 Z87 -4.22395 -0.00000 0.00016 -0.00059 -0.00033 -4.22428 X88 -6.29668 0.00000 -0.00089 0.00068 -0.00024 -6.29692 Y88 2.51256 0.00000 -0.00043 -0.00081 -0.00120 2.51136 Z88 -3.41600 -0.00000 -0.00062 -0.00082 -0.00131 -3.41731 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003192 0.001800 NO RMS Displacement 0.000999 0.001200 YES Predicted change in Energy=-4.827010D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000265 0.939282 -0.015244 2 16 0 0.124816 2.102674 -2.188300 3 16 0 -1.129255 3.290335 -1.109173 4 16 0 0.045130 4.587609 -0.012014 5 16 0 1.157944 3.240504 1.098070 6 16 0 -0.156305 2.101699 2.154955 7 15 0 2.877231 -0.852022 -0.026770 8 15 0 -2.875260 -0.855581 0.027928 9 7 0 1.514429 -0.056868 0.041406 10 7 0 -1.500085 -0.083655 -0.066962 11 6 0 3.485322 -1.089882 1.751263 12 6 0 4.004863 0.269579 2.279804 13 1 0 4.202599 0.148190 3.359198 14 1 0 3.241107 1.058086 2.160036 15 1 0 4.941538 0.592685 1.806771 16 6 0 4.591852 -2.147075 1.939577 17 1 0 4.937495 -2.087840 2.987503 18 1 0 5.464395 -1.978553 1.291510 19 1 0 4.227184 -3.171120 1.773946 20 6 0 2.292607 -1.429523 2.682700 21 1 0 2.690322 -1.447445 3.713313 22 1 0 1.829413 -2.404192 2.491549 23 1 0 1.516830 -0.649637 2.625193 24 6 0 2.578348 -2.527591 -0.866635 25 6 0 1.770567 -3.399346 0.122461 26 1 0 1.403249 -4.285562 -0.424621 27 1 0 0.899097 -2.849358 0.511711 28 1 0 2.377302 -3.758151 0.964843 29 6 0 1.659703 -2.332304 -2.103169 30 1 0 1.205993 -3.311402 -2.341040 31 1 0 2.202153 -1.999182 -2.995319 32 1 0 0.844607 -1.620588 -1.893220 33 6 0 3.831821 -3.316134 -1.294314 34 1 0 3.495372 -4.302817 -1.662264 35 1 0 4.531753 -3.492777 -0.464011 36 1 0 4.378035 -2.831059 -2.115677 37 6 0 4.133211 0.138387 -1.034922 38 6 0 5.601514 -0.300597 -0.859090 39 1 0 6.206704 0.246418 -1.604531 40 1 0 5.751476 -1.376479 -1.033839 41 1 0 6.001153 -0.050904 0.134226 42 6 0 3.999483 1.649125 -0.719785 43 1 0 4.770119 2.168598 -1.317618 44 1 0 4.151128 1.917098 0.331330 45 1 0 3.011219 2.018897 -1.032590 46 6 0 3.768717 0.030813 -2.534851 47 1 0 4.358109 0.795559 -3.070668 48 1 0 2.699259 0.246031 -2.705077 49 1 0 4.021349 -0.944818 -2.970950 50 6 0 -2.950451 -1.775857 1.680446 51 6 0 -1.568960 -2.390493 2.012270 52 1 0 -1.622825 -2.771618 3.047595 53 1 0 -0.774391 -1.625749 1.965552 54 1 0 -1.292045 -3.232100 1.366900 55 6 0 -4.033129 -2.869726 1.776966 56 1 0 -4.058037 -3.227160 2.822498 57 1 0 -3.816595 -3.737930 1.138489 58 1 0 -5.038415 -2.497981 1.528815 59 6 0 -3.207568 -0.738655 2.799031 60 1 0 -3.019793 -1.237715 3.765331 61 1 0 -4.245457 -0.380923 2.811167 62 1 0 -2.523242 0.124467 2.718985 63 6 0 -2.960188 -2.070884 -1.423255 64 6 0 -4.356589 -2.640538 -1.741632 65 1 0 -4.230286 -3.430455 -2.504131 66 1 0 -5.034523 -1.884631 -2.163420 67 1 0 -4.842424 -3.097510 -0.866106 68 6 0 -2.374266 -1.409887 -2.697849 69 1 0 -2.333894 -2.193290 -3.475793 70 1 0 -1.350834 -1.046457 -2.518107 71 1 0 -2.971785 -0.581416 -3.093474 72 6 0 -2.007392 -3.253229 -1.124746 73 1 0 -1.904608 -3.840222 -2.054776 74 1 0 -2.387220 -3.929777 -0.347452 75 1 0 -1.006341 -2.892785 -0.840741 76 6 0 -4.301642 0.394193 -0.071668 77 6 0 -4.013346 1.620613 0.836692 78 1 0 -4.613292 2.463671 0.451411 79 1 0 -2.954759 1.916426 0.815421 80 1 0 -4.316221 1.459994 1.878214 81 6 0 -5.705059 -0.143950 0.274045 82 1 0 -6.430953 0.662192 0.061096 83 1 0 -5.804498 -0.395900 1.339940 84 1 0 -5.996917 -1.020126 -0.322496 85 6 0 -4.330292 0.940053 -1.519991 86 1 0 -5.025046 1.796895 -1.543023 87 1 0 -4.698189 0.200491 -2.243755 88 1 0 -3.334224 1.295744 -1.837654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113942 0.0744742 0.0600156 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.5127112674 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 88. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204659 LenP2D= 378963. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000009 0.000003 -0.000023 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 63894675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2621. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 4085 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4291. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 4085 89. Error on total polarization charges = 0.02632 SCF Done: E(RMN15L) = -4579.02304862 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204659 LenP2D= 378963. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000001445 0.000000005 0.000000584 2 16 0.000003621 -0.000000748 -0.000000230 3 16 0.000002924 0.000001816 -0.000000772 4 16 0.000003750 0.000000362 0.000000487 5 16 0.000002205 -0.000001128 0.000001162 6 16 0.000000956 0.000000251 0.000000286 7 15 -0.000000079 -0.000001829 0.000000981 8 15 -0.000000468 0.000001566 -0.000001119 9 7 0.000000278 -0.000000599 0.000000467 10 7 0.000000204 0.000000900 -0.000000483 11 6 -0.000000624 -0.000001672 0.000000814 12 6 0.000000049 -0.000001904 0.000001014 13 1 0.000000049 -0.000000987 0.000000433 14 1 -0.000000255 -0.000000413 0.000000431 15 1 0.000000442 -0.000000774 0.000000318 16 6 -0.000000758 -0.000001977 0.000000982 17 1 -0.000000275 -0.000001048 0.000000148 18 1 -0.000000105 -0.000000879 0.000000175 19 1 -0.000000502 -0.000001238 0.000000155 20 6 -0.000000408 -0.000001097 0.000000535 21 1 -0.000000089 -0.000000669 0.000000470 22 1 -0.000000639 -0.000001203 0.000000156 23 1 -0.000000461 -0.000000230 0.000000211 24 6 -0.000000839 -0.000000781 0.000000437 25 6 -0.000000993 -0.000000826 0.000000201 26 1 -0.000000717 -0.000000639 -0.000000060 27 1 -0.000000751 -0.000000052 0.000000258 28 1 -0.000000468 -0.000000624 0.000000128 29 6 -0.000000305 -0.000000400 0.000000299 30 1 -0.000000470 -0.000000164 0.000000199 31 1 -0.000000174 -0.000000405 0.000000330 32 1 0.000000039 -0.000000028 0.000000163 33 6 -0.000000712 -0.000001324 0.000000669 34 1 -0.000000558 -0.000000751 0.000000013 35 1 -0.000000475 -0.000000771 0.000000085 36 1 -0.000000148 -0.000000432 0.000000248 37 6 0.000000240 -0.000001598 0.000000794 38 6 0.000000280 -0.000002105 0.000001147 39 1 0.000000106 -0.000000894 0.000000440 40 1 -0.000000125 -0.000000975 0.000000360 41 1 0.000000032 -0.000001018 0.000000300 42 6 0.000000931 -0.000001750 0.000000916 43 1 0.000000683 -0.000000603 0.000000431 44 1 0.000000357 -0.000000617 0.000001080 45 1 -0.000000053 -0.000000376 0.000000288 46 6 0.000000539 -0.000001211 0.000001210 47 1 0.000000393 -0.000000169 0.000000320 48 1 -0.000000376 -0.000000194 0.000000428 49 1 0.000000066 -0.000000773 0.000000274 50 6 -0.000000958 0.000001104 -0.000000251 51 6 -0.000002844 0.000001360 -0.000000256 52 1 -0.000001054 -0.000000248 0.000000996 53 1 0.000001440 0.000001628 -0.000000454 54 1 0.000000088 -0.000002019 -0.000002178 55 6 -0.000001123 0.000001596 -0.000000833 56 1 -0.000000555 0.000000410 -0.000000232 57 1 -0.000000659 0.000000229 -0.000001065 58 1 -0.000001073 0.000000982 -0.000000537 59 6 0.000000140 -0.000001434 -0.000001084 60 1 -0.000000206 -0.000001343 0.000001056 61 1 -0.000002667 0.000001639 -0.000000182 62 1 0.000002127 0.000000790 0.000001002 63 6 -0.000000227 0.000001238 -0.000000729 64 6 -0.000000558 0.000001972 -0.000001112 65 1 -0.000000251 0.000001040 -0.000000417 66 1 0.000000172 0.000000748 -0.000000287 67 1 -0.000000299 0.000000758 -0.000000438 68 6 -0.000000038 0.000001257 -0.000000130 69 1 0.000000105 0.000000229 -0.000000539 70 1 0.000000722 0.000000718 0.000000012 71 1 -0.000000079 0.000000983 -0.000000278 72 6 -0.000000781 0.000001134 -0.000000866 73 1 -0.000000359 0.000000719 -0.000000081 74 1 -0.000000518 0.000000313 -0.000000314 75 1 -0.000000400 0.000000208 -0.000000146 76 6 0.000000403 0.000000953 -0.000003043 77 6 0.000008372 0.000029130 0.000016262 78 1 0.000023674 -0.000025762 0.000013534 79 1 -0.000039692 -0.000007714 0.000004443 80 1 0.000008521 0.000012588 -0.000036436 81 6 -0.000000714 0.000001284 -0.000001424 82 1 0.000000524 -0.000000000 -0.000000532 83 1 -0.000000205 0.000001520 -0.000000640 84 1 0.000000487 0.000001203 0.000000554 85 6 0.000000201 0.000001087 -0.000001061 86 1 0.000000517 0.000001091 0.000000143 87 1 -0.000000015 0.000001305 -0.000000335 88 1 0.000000018 0.000000278 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039692 RMS 0.000004779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 6 7 5 8 9 10 12 14 16 18 17 22 23 DE= -2.45D-08 DEPred=-4.83D-08 R= 5.07D-01 Trust test= 5.07D-01 RLast= 1.62D-02 DXMaxT set to 8.52D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 1 0 1 0 -1 0 0 -1 ITU= 1 1 0 Eigenvalues --- 0.00016 0.00025 0.00038 0.00056 0.00062 Eigenvalues --- 0.00066 0.00075 0.00101 0.00118 0.00126 Eigenvalues --- 0.00129 0.00170 0.00176 0.00189 0.00211 Eigenvalues --- 0.00212 0.00225 0.00271 0.00277 0.00297 Eigenvalues --- 0.00314 0.00323 0.00327 0.00338 0.00451 Eigenvalues --- 0.00458 0.00500 0.00554 0.00557 0.00572 Eigenvalues --- 0.00607 0.00615 0.00623 0.00636 0.00646 Eigenvalues --- 0.00662 0.00684 0.00693 0.00698 0.00721 Eigenvalues --- 0.00731 0.00792 0.00800 0.00814 0.00835 Eigenvalues --- 0.00843 0.00874 0.00914 0.00926 0.00935 Eigenvalues --- 0.00959 0.01076 0.01097 0.01116 0.01211 Eigenvalues --- 0.01229 0.01339 0.01342 0.01360 0.01385 Eigenvalues --- 0.01463 0.01488 0.01506 0.01554 0.01678 Eigenvalues --- 0.01706 0.02122 0.02179 0.02255 0.02261 Eigenvalues --- 0.02321 0.02623 0.02654 0.03608 0.03996 Eigenvalues --- 0.04137 0.05105 0.05152 0.05267 0.05277 Eigenvalues --- 0.05289 0.05297 0.05303 0.05354 0.05379 Eigenvalues --- 0.05460 0.05677 0.05696 0.05839 0.05864 Eigenvalues --- 0.05878 0.05887 0.05889 0.05914 0.05934 Eigenvalues --- 0.05950 0.05958 0.05969 0.05976 0.06005 Eigenvalues --- 0.06062 0.06073 0.06360 0.06420 0.06818 Eigenvalues --- 0.06904 0.06911 0.06919 0.06945 0.06958 Eigenvalues --- 0.06975 0.06995 0.07073 0.07106 0.07141 Eigenvalues --- 0.07162 0.08097 0.10220 0.10377 0.10418 Eigenvalues --- 0.10433 0.10526 0.10554 0.10592 0.10629 Eigenvalues --- 0.10641 0.10674 0.10699 0.10717 0.10726 Eigenvalues --- 0.10758 0.10797 0.10801 0.10835 0.10837 Eigenvalues --- 0.10883 0.10914 0.10921 0.10940 0.10963 Eigenvalues --- 0.11014 0.11252 0.11510 0.11667 0.11669 Eigenvalues --- 0.11703 0.11714 0.11744 0.11768 0.11940 Eigenvalues --- 0.11981 0.12060 0.12089 0.12418 0.13104 Eigenvalues --- 0.16882 0.16956 0.16987 0.17100 0.17450 Eigenvalues --- 0.17487 0.18009 0.18031 0.18055 0.18092 Eigenvalues --- 0.18246 0.18352 0.18822 0.19975 0.20024 Eigenvalues --- 0.20051 0.20112 0.21553 0.21600 0.23235 Eigenvalues --- 0.26150 0.26283 0.26395 0.26487 0.26991 Eigenvalues --- 0.34121 0.34352 0.35783 0.37320 0.37530 Eigenvalues --- 0.38102 0.38805 0.38934 0.39005 0.39182 Eigenvalues --- 0.39247 0.39291 0.40043 0.40151 0.40252 Eigenvalues --- 0.40279 0.46147 0.48032 0.48056 0.48379 Eigenvalues --- 0.48537 0.52492 0.62729 0.62860 0.62908 Eigenvalues --- 0.62990 0.63442 0.63502 0.65903 0.66111 Eigenvalues --- 0.66687 0.66937 0.67069 0.67099 0.69676 Eigenvalues --- 0.69681 0.69837 0.69857 0.70352 0.70443 Eigenvalues --- 0.77138 0.77219 0.77484 0.79864 0.80104 Eigenvalues --- 0.80372 0.80542 0.80734 0.80802 0.80915 Eigenvalues --- 0.81116 0.81262 0.81572 0.81803 0.81893 Eigenvalues --- 0.81932 0.82115 0.82139 0.82252 0.82379 Eigenvalues --- 0.82551 0.82615 0.82835 0.83281 0.85520 Eigenvalues --- 0.85729 0.85852 0.86066 0.86225 0.86457 Eigenvalues --- 0.86930 0.87092 0.87344 0.87430 0.87715 Eigenvalues --- 0.87805 0.88955 1.02758 RFO step: Lambda=-1.52411590D-08 EMin= 1.58363963D-04 Quartic linear search produced a step of -0.26526. B after Tr= -0.000010 -0.000010 0.000065 Rot= 1.000000 -0.000006 -0.000001 -0.000001 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00030 0.00000 0.00001 0.00002 0.00001 -0.00029 Y1 1.79684 0.00000 -0.00001 -0.00005 -0.00008 1.79676 Z1 0.02681 0.00000 0.00009 0.00021 0.00038 0.02720 X2 0.23681 0.00000 -0.00012 -0.00022 -0.00036 0.23645 Y2 4.06456 -0.00000 0.00003 0.00010 0.00017 4.06474 Z2 -4.04174 -0.00000 0.00010 0.00027 0.00049 -4.04125 X3 -2.14290 0.00000 0.00007 -0.00022 -0.00018 -2.14307 Y3 6.26805 0.00000 0.00013 -0.00007 0.00007 6.26812 Z3 -1.96966 -0.00000 0.00021 0.00046 0.00082 -1.96884 X4 0.06587 0.00000 0.00024 -0.00019 0.00002 0.06589 Y4 8.69030 0.00000 0.00001 -0.00006 -0.00007 8.69024 Z4 0.14876 0.00000 0.00015 0.00043 0.00076 0.14952 X5 2.17172 0.00000 0.00019 -0.00001 0.00017 2.17189 Y5 6.11541 -0.00000 -0.00010 -0.00008 -0.00021 6.11520 Z5 2.20753 0.00000 0.00006 0.00023 0.00044 2.20796 X6 -0.30977 0.00000 0.00017 0.00015 0.00031 -0.30946 Y6 3.92355 0.00000 -0.00004 -0.00020 -0.00030 3.92325 Z6 4.16360 0.00000 0.00010 0.00030 0.00052 4.16412 X7 5.44552 -0.00000 0.00000 0.00003 0.00003 5.44555 Y7 -1.57289 -0.00000 -0.00002 -0.00001 -0.00004 -1.57293 Z7 -0.04135 0.00000 0.00000 -0.00000 0.00004 -0.04132 X8 -5.42523 -0.00000 -0.00002 0.00001 -0.00002 -5.42525 Y8 -1.61032 0.00000 0.00001 -0.00002 -0.00003 -1.61036 Z8 0.04107 -0.00000 0.00005 -0.00002 0.00008 0.04115 X9 2.86591 0.00000 -0.00002 0.00003 -0.00000 2.86591 Y9 -0.07951 -0.00000 -0.00006 -0.00003 -0.00010 -0.07961 Z9 0.10774 0.00000 -0.00006 0.00011 0.00010 0.10785 X10 -2.83014 0.00000 -0.00002 0.00007 0.00004 -2.83010 Y10 -0.14187 0.00000 0.00002 -0.00012 -0.00011 -0.14198 Z10 -0.10877 -0.00000 0.00022 0.00016 0.00045 -0.10832 X11 6.58957 -0.00000 0.00007 0.00027 0.00034 6.58990 Y11 -2.07565 -0.00000 0.00027 0.00009 0.00032 -2.07533 Z11 3.31282 0.00000 0.00002 -0.00007 -0.00002 3.31280 X12 7.56255 0.00000 0.00003 0.00029 0.00031 7.56287 Y12 0.47884 -0.00000 0.00039 0.00014 0.00047 0.47932 Z12 4.35646 0.00000 -0.00022 -0.00020 -0.00037 4.35609 X13 7.93303 0.00000 0.00004 0.00045 0.00049 7.93352 Y13 0.21625 -0.00000 0.00059 0.00020 0.00071 0.21695 Z13 6.39279 0.00000 -0.00020 -0.00023 -0.00037 6.39242 X14 6.11568 -0.00000 0.00000 0.00025 0.00024 6.11592 Y14 1.96864 -0.00000 0.00034 0.00010 0.00039 1.96904 Z14 4.15240 0.00000 -0.00036 -0.00014 -0.00041 4.15199 X15 9.33263 0.00000 0.00001 0.00021 0.00022 9.33285 Y15 1.10906 -0.00000 0.00033 0.00015 0.00044 1.10950 Z15 3.47632 0.00000 -0.00030 -0.00035 -0.00058 3.47573 X16 8.68532 -0.00000 0.00012 0.00036 0.00048 8.68580 Y16 -4.07356 -0.00000 0.00036 0.00016 0.00047 -4.07309 Z16 3.63911 0.00000 0.00016 -0.00018 -0.00002 3.63909 X17 9.33448 -0.00000 0.00016 0.00051 0.00067 9.33515 Y17 -3.99314 -0.00000 0.00055 0.00022 0.00071 -3.99243 Z17 5.62225 0.00000 0.00014 -0.00023 -0.00009 5.62216 X18 10.33561 -0.00000 0.00009 0.00025 0.00034 10.33595 Y18 -3.73020 -0.00000 0.00029 0.00018 0.00045 -3.72975 Z18 2.42312 0.00000 0.00010 -0.00031 -0.00021 2.42290 X19 8.00200 -0.00000 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0.00000 0.00005 0.00037 0.00040 -8.17811 Y85 1.82421 0.00000 0.00027 0.00006 0.00034 1.82455 Z85 -2.83198 -0.00000 0.00024 -0.00020 0.00013 -2.83185 X86 -9.49569 0.00000 0.00007 0.00043 0.00048 -9.49521 Y86 3.44040 0.00000 0.00028 0.00011 0.00041 3.44081 Z86 -2.85084 0.00000 0.00037 -0.00033 0.00016 -2.85068 X87 -8.86741 -0.00000 0.00008 0.00041 0.00046 -8.86695 Y87 0.44794 0.00000 0.00041 0.00006 0.00050 0.44844 Z87 -4.22428 -0.00000 0.00009 -0.00022 -0.00005 -4.22433 X88 -6.29692 0.00000 0.00006 0.00044 0.00048 -6.29644 Y88 2.51136 0.00000 0.00032 -0.00004 0.00030 2.51167 Z88 -3.41731 -0.00000 0.00035 -0.00009 0.00036 -3.41695 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-5.618915D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000265 0.939282 -0.015244 2 16 0 0.124816 2.102674 -2.188300 3 16 0 -1.129255 3.290335 -1.109173 4 16 0 0.045130 4.587609 -0.012014 5 16 0 1.157944 3.240504 1.098070 6 16 0 -0.156305 2.101699 2.154955 7 15 0 2.877231 -0.852022 -0.026770 8 15 0 -2.875260 -0.855581 0.027928 9 7 0 1.514429 -0.056868 0.041406 10 7 0 -1.500085 -0.083655 -0.066962 11 6 0 3.485322 -1.089882 1.751263 12 6 0 4.004863 0.269579 2.279804 13 1 0 4.202599 0.148190 3.359198 14 1 0 3.241107 1.058086 2.160036 15 1 0 4.941538 0.592685 1.806771 16 6 0 4.591852 -2.147075 1.939577 17 1 0 4.937495 -2.087840 2.987503 18 1 0 5.464395 -1.978553 1.291510 19 1 0 4.227184 -3.171120 1.773946 20 6 0 2.292607 -1.429523 2.682700 21 1 0 2.690322 -1.447445 3.713313 22 1 0 1.829413 -2.404192 2.491549 23 1 0 1.516830 -0.649637 2.625193 24 6 0 2.578348 -2.527591 -0.866635 25 6 0 1.770567 -3.399346 0.122461 26 1 0 1.403249 -4.285562 -0.424621 27 1 0 0.899097 -2.849358 0.511711 28 1 0 2.377302 -3.758151 0.964843 29 6 0 1.659703 -2.332304 -2.103169 30 1 0 1.205993 -3.311402 -2.341040 31 1 0 2.202153 -1.999182 -2.995319 32 1 0 0.844607 -1.620588 -1.893220 33 6 0 3.831821 -3.316134 -1.294314 34 1 0 3.495372 -4.302817 -1.662264 35 1 0 4.531753 -3.492777 -0.464011 36 1 0 4.378035 -2.831059 -2.115677 37 6 0 4.133211 0.138387 -1.034922 38 6 0 5.601514 -0.300597 -0.859090 39 1 0 6.206704 0.246418 -1.604531 40 1 0 5.751476 -1.376479 -1.033839 41 1 0 6.001153 -0.050904 0.134226 42 6 0 3.999483 1.649125 -0.719785 43 1 0 4.770119 2.168598 -1.317618 44 1 0 4.151128 1.917098 0.331330 45 1 0 3.011219 2.018897 -1.032590 46 6 0 3.768717 0.030813 -2.534851 47 1 0 4.358109 0.795559 -3.070668 48 1 0 2.699259 0.246031 -2.705077 49 1 0 4.021349 -0.944818 -2.970950 50 6 0 -2.950451 -1.775857 1.680446 51 6 0 -1.568960 -2.390493 2.012270 52 1 0 -1.622825 -2.771618 3.047595 53 1 0 -0.774391 -1.625749 1.965552 54 1 0 -1.292045 -3.232100 1.366900 55 6 0 -4.033129 -2.869726 1.776966 56 1 0 -4.058037 -3.227160 2.822498 57 1 0 -3.816595 -3.737930 1.138489 58 1 0 -5.038415 -2.497981 1.528815 59 6 0 -3.207568 -0.738655 2.799031 60 1 0 -3.019793 -1.237715 3.765331 61 1 0 -4.245457 -0.380923 2.811167 62 1 0 -2.523242 0.124467 2.718985 63 6 0 -2.960188 -2.070884 -1.423255 64 6 0 -4.356589 -2.640538 -1.741632 65 1 0 -4.230286 -3.430455 -2.504131 66 1 0 -5.034523 -1.884631 -2.163420 67 1 0 -4.842424 -3.097510 -0.866106 68 6 0 -2.374266 -1.409887 -2.697849 69 1 0 -2.333894 -2.193290 -3.475793 70 1 0 -1.350834 -1.046457 -2.518107 71 1 0 -2.971785 -0.581416 -3.093474 72 6 0 -2.007392 -3.253229 -1.124746 73 1 0 -1.904608 -3.840222 -2.054776 74 1 0 -2.387220 -3.929777 -0.347452 75 1 0 -1.006341 -2.892785 -0.840741 76 6 0 -4.301642 0.394193 -0.071668 77 6 0 -4.013346 1.620613 0.836692 78 1 0 -4.613292 2.463671 0.451411 79 1 0 -2.954759 1.916426 0.815421 80 1 0 -4.316221 1.459994 1.878214 81 6 0 -5.705059 -0.143950 0.274045 82 1 0 -6.430953 0.662192 0.061096 83 1 0 -5.804498 -0.395900 1.339940 84 1 0 -5.996917 -1.020126 -0.322496 85 6 0 -4.330292 0.940053 -1.519991 86 1 0 -5.025046 1.796895 -1.543023 87 1 0 -4.698189 0.200491 -2.243755 88 1 0 -3.334224 1.295744 -1.837654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113942 0.0744742 0.0600156 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -178.51008 -88.63835 -88.63807 -88.62944 -88.57644 Alpha occ. eigenvalues -- -88.57643 -76.87025 -76.87024 -19.78554 -16.57236 Alpha occ. eigenvalues -- -16.57216 -16.57012 -14.19290 -14.19285 -10.17212 Alpha occ. eigenvalues -- -10.17188 -10.17157 -10.17143 -10.17038 -10.16981 Alpha occ. eigenvalues -- -10.13768 -10.13736 -10.13733 -10.13715 -10.13680 Alpha occ. eigenvalues -- -10.13617 -10.13494 -10.13494 -10.13474 -10.13472 Alpha occ. eigenvalues -- -10.13444 -10.13383 -10.13087 -10.13029 -10.12927 Alpha occ. eigenvalues -- -10.12884 -10.12623 -10.12543 -7.97050 -7.97023 Alpha occ. eigenvalues -- -7.96304 -7.91284 -7.91282 -6.60558 -6.60554 Alpha occ. eigenvalues -- -5.91170 -5.91143 -5.90630 -5.90605 -5.90415 Alpha occ. eigenvalues -- -5.89960 -5.89947 -5.89918 -5.89123 -5.85497 Alpha occ. eigenvalues -- -5.85497 -5.84479 -5.84475 -5.84403 -5.84401 Alpha occ. eigenvalues -- -4.72772 -4.72769 -4.72767 -4.72762 -4.72696 Alpha occ. eigenvalues -- -4.72690 -2.37647 -1.48269 -1.48148 -1.47767 Alpha occ. eigenvalues -- -0.85051 -0.84927 -0.82686 -0.81177 -0.81117 Alpha occ. eigenvalues -- -0.81052 -0.80969 -0.78567 -0.78280 -0.76671 Alpha occ. eigenvalues -- -0.69175 -0.69049 -0.69014 -0.68721 -0.68597 Alpha occ. eigenvalues -- -0.68556 -0.68531 -0.68142 -0.67996 -0.67887 Alpha occ. eigenvalues -- -0.67856 -0.66944 -0.66893 -0.61078 -0.60832 Alpha occ. eigenvalues -- -0.60437 -0.54918 -0.54763 -0.54758 -0.54615 Alpha occ. eigenvalues -- -0.53457 -0.49624 -0.49354 -0.45599 -0.45495 Alpha occ. eigenvalues -- -0.45426 -0.45303 -0.43507 -0.43320 -0.43177 Alpha occ. eigenvalues -- -0.43092 -0.42930 -0.42770 -0.41623 -0.41497 Alpha occ. eigenvalues -- -0.41305 -0.41232 -0.41177 -0.41042 -0.40897 Alpha occ. eigenvalues -- -0.40380 -0.39807 -0.38699 -0.38091 -0.37970 Alpha occ. eigenvalues -- -0.37486 -0.37404 -0.37295 -0.37226 -0.36779 Alpha occ. eigenvalues -- -0.36414 -0.36339 -0.36135 -0.36105 -0.35481 Alpha occ. eigenvalues -- -0.35299 -0.35213 -0.34818 -0.34753 -0.34569 Alpha occ. eigenvalues -- -0.34506 -0.34388 -0.34318 -0.34258 -0.34046 Alpha occ. eigenvalues -- -0.33182 -0.33016 -0.32896 -0.32749 -0.32418 Alpha occ. eigenvalues -- -0.31877 -0.31678 -0.31440 -0.31374 -0.31272 Alpha occ. eigenvalues -- -0.31121 -0.30827 -0.29636 -0.29575 -0.29268 Alpha occ. eigenvalues -- -0.29239 -0.29145 -0.28749 -0.25081 -0.24743 Alpha occ. eigenvalues -- -0.24061 -0.23517 -0.22499 -0.21792 -0.21443 Alpha occ. eigenvalues -- -0.21403 -0.19432 Alpha virt. eigenvalues -- -0.07054 -0.07002 -0.05469 -0.04420 -0.04168 Alpha virt. eigenvalues -- -0.03318 -0.02055 -0.01743 -0.00415 0.01128 Alpha virt. eigenvalues -- 0.01868 0.02142 0.02715 0.03464 0.03883 Alpha virt. eigenvalues -- 0.04383 0.04727 0.04816 0.05015 0.05376 Alpha virt. eigenvalues -- 0.05420 0.05666 0.05758 0.05858 0.05900 Alpha virt. eigenvalues -- 0.06245 0.06397 0.06573 0.06664 0.06937 Alpha virt. eigenvalues -- 0.07072 0.07241 0.07352 0.07564 0.08034 Alpha virt. eigenvalues -- 0.08424 0.08607 0.08931 0.09422 0.09574 Alpha virt. eigenvalues -- 0.09856 0.10438 0.10882 0.10945 0.11139 Alpha virt. eigenvalues -- 0.11288 0.11650 0.11762 0.12061 0.12266 Alpha virt. eigenvalues -- 0.12411 0.12615 0.12811 0.13112 0.13321 Alpha virt. eigenvalues -- 0.13557 0.13785 0.14022 0.14309 0.14479 Alpha virt. eigenvalues -- 0.14509 0.14942 0.15058 0.15150 0.15456 Alpha virt. eigenvalues -- 0.15777 0.15894 0.16030 0.16213 0.16647 Alpha virt. eigenvalues -- 0.16818 0.16973 0.17135 0.17381 0.17600 Alpha virt. eigenvalues -- 0.17624 0.17792 0.18208 0.18278 0.18452 Alpha virt. eigenvalues -- 0.18638 0.18963 0.19241 0.19357 0.19458 Alpha virt. eigenvalues -- 0.19718 0.19960 0.20194 0.20666 0.20774 Alpha virt. eigenvalues -- 0.21386 0.21543 0.21711 0.21881 0.22129 Alpha virt. eigenvalues -- 0.22240 0.22708 0.23052 0.23375 0.23623 Alpha virt. eigenvalues -- 0.23726 0.24181 0.24681 0.25035 0.25176 Alpha virt. eigenvalues -- 0.25398 0.25757 0.26000 0.26213 0.26319 Alpha virt. eigenvalues -- 0.26598 0.26840 0.27216 0.27377 0.27642 Alpha virt. eigenvalues -- 0.27766 0.28245 0.28462 0.28509 0.29064 Alpha virt. eigenvalues -- 0.29320 0.29382 0.29778 0.30023 0.30259 Alpha virt. eigenvalues -- 0.30308 0.30659 0.30988 0.31400 0.31581 Alpha virt. eigenvalues -- 0.31729 0.31986 0.32260 0.32706 0.32929 Alpha virt. eigenvalues -- 0.33407 0.33687 0.33767 0.34632 0.34710 Alpha virt. eigenvalues -- 0.35250 0.35386 0.35684 0.35764 0.36692 Alpha virt. eigenvalues -- 0.36883 0.37249 0.37409 0.37628 0.37918 Alpha virt. eigenvalues -- 0.38093 0.38312 0.38577 0.38654 0.38920 Alpha virt. eigenvalues -- 0.38979 0.39361 0.39496 0.39860 0.39949 Alpha virt. eigenvalues -- 0.40275 0.40760 0.40966 0.41191 0.41906 Alpha virt. eigenvalues -- 0.42179 0.42303 0.42429 0.42609 0.42789 Alpha virt. eigenvalues -- 0.42859 0.43001 0.43206 0.43264 0.43383 Alpha virt. eigenvalues -- 0.43515 0.43771 0.43939 0.44179 0.44216 Alpha virt. eigenvalues -- 0.44547 0.44791 0.44796 0.44947 0.45269 Alpha virt. eigenvalues -- 0.45364 0.45471 0.45623 0.45766 0.45879 Alpha virt. eigenvalues -- 0.45950 0.46152 0.46561 0.46722 0.46774 Alpha virt. eigenvalues -- 0.47033 0.47248 0.47445 0.47562 0.47672 Alpha virt. eigenvalues -- 0.48041 0.48096 0.48346 0.48461 0.48679 Alpha virt. eigenvalues -- 0.48712 0.48928 0.49205 0.49487 0.49886 Alpha virt. eigenvalues -- 0.49924 0.49979 0.50224 0.50911 0.51146 Alpha virt. eigenvalues -- 0.51501 0.51568 0.51809 0.52223 0.52552 Alpha virt. eigenvalues -- 0.52830 0.52886 0.53184 0.53563 0.53720 Alpha virt. eigenvalues -- 0.54080 0.54155 0.54567 0.54780 0.55037 Alpha virt. eigenvalues -- 0.55328 0.55579 0.55637 0.56215 0.56423 Alpha virt. eigenvalues -- 0.56635 0.57014 0.57253 0.57457 0.57611 Alpha virt. eigenvalues -- 0.58021 0.58158 0.58471 0.58684 0.58951 Alpha virt. eigenvalues -- 0.59308 0.59551 0.59798 0.60035 0.60398 Alpha virt. eigenvalues -- 0.60495 0.60648 0.60855 0.61206 0.61331 Alpha virt. eigenvalues -- 0.61474 0.61807 0.62297 0.62643 0.62874 Alpha virt. eigenvalues -- 0.63342 0.63537 0.63861 0.63994 0.64619 Alpha virt. eigenvalues -- 0.64835 0.65281 0.65715 0.66070 0.66646 Alpha virt. eigenvalues -- 0.66883 0.67029 0.67442 0.67626 0.67990 Alpha virt. eigenvalues -- 0.68498 0.68746 0.69039 0.69709 0.70205 Alpha virt. eigenvalues -- 0.70691 0.71167 0.71543 0.71979 0.72384 Alpha virt. eigenvalues -- 0.72856 0.73086 0.73179 0.73618 0.73801 Alpha virt. eigenvalues -- 0.74231 0.74656 0.74945 0.75388 0.75534 Alpha virt. eigenvalues -- 0.76129 0.76518 0.76673 0.76989 0.77307 Alpha virt. eigenvalues -- 0.77553 0.78821 0.79039 0.79313 0.79715 Alpha virt. eigenvalues -- 0.79981 0.80061 0.80551 0.80705 0.81047 Alpha virt. eigenvalues -- 0.81322 0.81746 0.82085 0.82558 0.82997 Alpha virt. eigenvalues -- 0.83413 0.83644 0.83980 0.84522 0.84837 Alpha virt. eigenvalues -- 0.85050 0.85274 0.85574 0.85675 0.85895 Alpha virt. eigenvalues -- 0.86493 0.86736 0.86974 0.87207 0.87607 Alpha virt. eigenvalues -- 0.88035 0.88315 0.88584 0.88748 0.89005 Alpha virt. eigenvalues -- 0.89362 0.89870 0.90053 0.90190 0.90580 Alpha virt. eigenvalues -- 0.90656 0.91052 0.91380 0.91525 0.92010 Alpha virt. eigenvalues -- 0.92288 0.92431 0.92668 0.93222 0.93474 Alpha virt. eigenvalues -- 0.93744 0.93839 0.93886 0.94511 0.94966 Alpha virt. eigenvalues -- 0.95170 0.95420 0.95570 0.96340 0.96453 Alpha virt. eigenvalues -- 0.96659 0.96997 0.97561 0.97688 0.98427 Alpha virt. eigenvalues -- 0.99411 0.99627 1.00717 1.00906 1.01022 Alpha virt. eigenvalues -- 1.01354 1.01823 1.02028 1.02401 1.02554 Alpha virt. eigenvalues -- 1.02956 1.03027 1.03656 1.03935 1.04574 Alpha virt. eigenvalues -- 1.04826 1.05053 1.05174 1.05340 1.05842 Alpha virt. eigenvalues -- 1.06231 1.06461 1.07191 1.07367 1.07858 Alpha virt. eigenvalues -- 1.07931 1.08095 1.08465 1.08612 1.08881 Alpha virt. eigenvalues -- 1.09196 1.09501 1.09831 1.10041 1.10199 Alpha virt. eigenvalues -- 1.10627 1.11046 1.11722 1.11971 1.12361 Alpha virt. eigenvalues -- 1.12584 1.12830 1.12964 1.13262 1.13481 Alpha virt. eigenvalues -- 1.13750 1.14016 1.14187 1.14624 1.14858 Alpha virt. eigenvalues -- 1.15002 1.15289 1.15608 1.15869 1.16350 Alpha virt. eigenvalues -- 1.16620 1.17059 1.17270 1.17737 1.17988 Alpha virt. eigenvalues -- 1.18600 1.19055 1.19465 1.19840 1.20032 Alpha virt. eigenvalues -- 1.20361 1.20608 1.21118 1.21391 1.21481 Alpha virt. eigenvalues -- 1.22094 1.22195 1.22660 1.23411 1.23624 Alpha virt. eigenvalues -- 1.23802 1.24311 1.24438 1.24565 1.24796 Alpha virt. eigenvalues -- 1.25077 1.25660 1.25780 1.26328 1.26616 Alpha virt. eigenvalues -- 1.26967 1.27169 1.27472 1.27809 1.27907 Alpha virt. eigenvalues -- 1.28352 1.28653 1.29030 1.29690 1.29872 Alpha virt. eigenvalues -- 1.30324 1.30552 1.30979 1.31479 1.31935 Alpha virt. eigenvalues -- 1.32364 1.32616 1.32684 1.33042 1.33520 Alpha virt. eigenvalues -- 1.33778 1.33977 1.34474 1.34710 1.34958 Alpha virt. eigenvalues -- 1.35633 1.35760 1.35846 1.36370 1.36752 Alpha virt. eigenvalues -- 1.37364 1.37446 1.37659 1.38057 1.38221 Alpha virt. eigenvalues -- 1.38378 1.38757 1.39140 1.39241 1.39628 Alpha virt. eigenvalues -- 1.40116 1.40308 1.40497 1.41003 1.41273 Alpha virt. eigenvalues -- 1.41495 1.42015 1.42379 1.42484 1.42704 Alpha virt. eigenvalues -- 1.43035 1.43291 1.43864 1.44073 1.44362 Alpha virt. eigenvalues -- 1.44490 1.44687 1.45188 1.45355 1.45839 Alpha virt. eigenvalues -- 1.46068 1.46100 1.46873 1.47143 1.47211 Alpha virt. eigenvalues -- 1.47353 1.47423 1.47722 1.48214 1.48284 Alpha virt. eigenvalues -- 1.48529 1.48620 1.48847 1.49152 1.49253 Alpha virt. eigenvalues -- 1.49855 1.50132 1.50397 1.50896 1.51040 Alpha virt. eigenvalues -- 1.51376 1.51900 1.52239 1.52535 1.52808 Alpha virt. eigenvalues -- 1.52935 1.53280 1.54075 1.54318 1.54722 Alpha virt. eigenvalues -- 1.54865 1.54929 1.55167 1.55547 1.55700 Alpha virt. eigenvalues -- 1.55888 1.55961 1.56225 1.56560 1.56904 Alpha virt. eigenvalues -- 1.57074 1.57428 1.57918 1.58503 1.58764 Alpha virt. eigenvalues -- 1.59067 1.59309 1.59728 1.59944 1.60387 Alpha virt. eigenvalues -- 1.60612 1.60794 1.61165 1.61271 1.61703 Alpha virt. eigenvalues -- 1.62013 1.62152 1.62726 1.62968 1.63285 Alpha virt. eigenvalues -- 1.63494 1.63768 1.64219 1.64410 1.64739 Alpha virt. eigenvalues -- 1.64954 1.65418 1.65779 1.65973 1.66209 Alpha virt. eigenvalues -- 1.66556 1.66578 1.66872 1.67111 1.67162 Alpha virt. eigenvalues -- 1.67518 1.67799 1.68043 1.68388 1.68835 Alpha virt. eigenvalues -- 1.68918 1.69364 1.69685 1.69976 1.70122 Alpha virt. eigenvalues -- 1.70595 1.70917 1.71164 1.71726 1.71829 Alpha virt. eigenvalues -- 1.72007 1.72280 1.72628 1.72997 1.73164 Alpha virt. eigenvalues -- 1.73337 1.73673 1.73993 1.74115 1.74241 Alpha virt. eigenvalues -- 1.74562 1.74991 1.75231 1.75371 1.75705 Alpha virt. eigenvalues -- 1.76108 1.76405 1.76613 1.77067 1.77434 Alpha virt. eigenvalues -- 1.77840 1.77866 1.78203 1.78763 1.79017 Alpha virt. eigenvalues -- 1.79055 1.79416 1.79643 1.80022 1.80359 Alpha virt. eigenvalues -- 1.80444 1.80764 1.81208 1.82066 1.82109 Alpha virt. eigenvalues -- 1.82683 1.83099 1.83387 1.84122 1.84205 Alpha virt. eigenvalues -- 1.84509 1.84913 1.85068 1.85296 1.85542 Alpha virt. eigenvalues -- 1.85951 1.86115 1.86782 1.87042 1.87222 Alpha virt. eigenvalues -- 1.87585 1.88214 1.88328 1.88604 1.88894 Alpha virt. eigenvalues -- 1.89073 1.89444 1.89923 1.90230 1.90480 Alpha virt. eigenvalues -- 1.90877 1.91084 1.91596 1.91875 1.92017 Alpha virt. eigenvalues -- 1.92225 1.92925 1.93308 1.93870 1.94018 Alpha virt. eigenvalues -- 1.94166 1.94895 1.95358 1.95757 1.96000 Alpha virt. eigenvalues -- 1.96210 1.96447 1.96833 1.97010 1.97502 Alpha virt. eigenvalues -- 1.98320 1.98660 1.99366 1.99896 2.00281 Alpha virt. eigenvalues -- 2.00841 2.01133 2.01345 2.02160 2.02335 Alpha virt. eigenvalues -- 2.02697 2.03579 2.03975 2.04394 2.04832 Alpha virt. eigenvalues -- 2.05154 2.05422 2.06094 2.06371 2.06838 Alpha virt. eigenvalues -- 2.07076 2.07906 2.08535 2.08810 2.09515 Alpha virt. eigenvalues -- 2.09705 2.10190 2.10726 2.11182 2.11883 Alpha virt. eigenvalues -- 2.12236 2.12591 2.13154 2.13414 2.13880 Alpha virt. eigenvalues -- 2.14432 2.14740 2.15414 2.16428 2.16622 Alpha virt. eigenvalues -- 2.16971 2.17579 2.18105 2.18491 2.18607 Alpha virt. eigenvalues -- 2.19807 2.20055 2.20560 2.21571 2.21871 Alpha virt. eigenvalues -- 2.22122 2.23182 2.23468 2.23961 2.24187 Alpha virt. eigenvalues -- 2.24549 2.24953 2.25408 2.25929 2.26106 Alpha virt. eigenvalues -- 2.26499 2.27359 2.27500 2.28220 2.28740 Alpha virt. eigenvalues -- 2.29518 2.29993 2.30501 2.31201 2.31290 Alpha virt. eigenvalues -- 2.31811 2.32143 2.32902 2.33664 2.33862 Alpha virt. eigenvalues -- 2.34054 2.34480 2.34690 2.35503 2.35816 Alpha virt. eigenvalues -- 2.36645 2.36772 2.37476 2.37593 2.38116 Alpha virt. eigenvalues -- 2.38264 2.38828 2.39799 2.40057 2.40532 Alpha virt. eigenvalues -- 2.41139 2.41232 2.41565 2.41837 2.42792 Alpha virt. eigenvalues -- 2.43076 2.43322 2.43845 2.44596 2.45346 Alpha virt. eigenvalues -- 2.45556 2.45664 2.46222 2.46718 2.47324 Alpha virt. eigenvalues -- 2.48911 2.49188 2.50956 2.51298 2.52181 Alpha virt. eigenvalues -- 2.53138 2.53505 2.53933 2.55415 2.56104 Alpha virt. eigenvalues -- 2.57478 2.57956 2.58622 2.59231 2.59485 Alpha virt. eigenvalues -- 2.60581 2.60650 2.61412 2.62310 2.63172 Alpha virt. eigenvalues -- 2.63682 2.64007 2.64420 2.64998 2.65610 Alpha virt. eigenvalues -- 2.66044 2.66528 2.67257 2.67603 2.68046 Alpha virt. eigenvalues -- 2.68477 2.68881 2.69287 2.69700 2.70224 Alpha virt. eigenvalues -- 2.70623 2.70758 2.71609 2.72468 2.72620 Alpha virt. eigenvalues -- 2.73509 2.74043 2.74468 2.75014 2.75447 Alpha virt. eigenvalues -- 2.76009 2.76207 2.77018 2.77535 2.77842 Alpha virt. eigenvalues -- 2.78674 2.80046 2.80627 2.80716 2.81023 Alpha virt. eigenvalues -- 2.81551 2.81617 2.82012 2.82570 2.82898 Alpha virt. eigenvalues -- 2.83401 2.83885 2.84135 2.84783 2.85029 Alpha virt. eigenvalues -- 2.85352 2.85801 2.86115 2.86834 2.87203 Alpha virt. eigenvalues -- 2.87593 2.87989 2.88397 2.88551 2.89235 Alpha virt. eigenvalues -- 2.90034 2.90154 2.90458 2.90652 2.90933 Alpha virt. eigenvalues -- 2.91234 2.91633 2.91995 2.92166 2.92254 Alpha virt. eigenvalues -- 2.92727 2.93038 2.93838 2.94081 2.94194 Alpha virt. eigenvalues -- 2.94690 2.95000 2.95433 2.95755 2.95838 Alpha virt. eigenvalues -- 2.96082 2.96394 2.96714 2.97015 2.97895 Alpha virt. eigenvalues -- 2.98024 2.98214 2.98720 2.98734 2.99573 Alpha virt. eigenvalues -- 2.99692 3.00248 3.00724 3.01171 3.01391 Alpha virt. eigenvalues -- 3.01687 3.01847 3.02111 3.02371 3.02571 Alpha virt. eigenvalues -- 3.03275 3.03684 3.03736 3.04210 3.04482 Alpha virt. eigenvalues -- 3.05024 3.05071 3.05508 3.05800 3.06476 Alpha virt. eigenvalues -- 3.07124 3.07409 3.07817 3.08665 3.09011 Alpha virt. eigenvalues -- 3.09137 3.09639 3.10063 3.10524 3.10666 Alpha virt. eigenvalues -- 3.11245 3.11745 3.11791 3.12520 3.12737 Alpha virt. eigenvalues -- 3.13018 3.13784 3.14244 3.14565 3.14973 Alpha virt. eigenvalues -- 3.14991 3.15530 3.15649 3.16051 3.16514 Alpha virt. eigenvalues -- 3.17043 3.17225 3.17546 3.18042 3.18203 Alpha virt. eigenvalues -- 3.18500 3.18917 3.19513 3.19620 3.19877 Alpha virt. eigenvalues -- 3.20322 3.20891 3.21712 3.21847 3.22159 Alpha virt. eigenvalues -- 3.22477 3.22735 3.23456 3.23630 3.23920 Alpha virt. eigenvalues -- 3.24374 3.24390 3.25090 3.25339 3.25889 Alpha virt. eigenvalues -- 3.26224 3.26643 3.26892 3.27451 3.27711 Alpha virt. eigenvalues -- 3.28156 3.28343 3.28533 3.29075 3.29315 Alpha virt. eigenvalues -- 3.29644 3.30381 3.30545 3.31025 3.31231 Alpha virt. eigenvalues -- 3.31729 3.31824 3.32488 3.32816 3.33203 Alpha virt. eigenvalues -- 3.33266 3.33367 3.33989 3.34244 3.34755 Alpha virt. eigenvalues -- 3.34920 3.35506 3.35663 3.35932 3.36112 Alpha virt. eigenvalues -- 3.36562 3.36750 3.37093 3.37668 3.38241 Alpha virt. eigenvalues -- 3.38553 3.38686 3.39373 3.40033 3.40275 Alpha virt. eigenvalues -- 3.40407 3.41111 3.41177 3.41526 3.41953 Alpha virt. eigenvalues -- 3.42152 3.42595 3.42976 3.43314 3.43551 Alpha virt. eigenvalues -- 3.43958 3.44197 3.44529 3.44771 3.45172 Alpha virt. eigenvalues -- 3.45541 3.45830 3.46134 3.46180 3.46701 Alpha virt. eigenvalues -- 3.46950 3.47562 3.47659 3.47959 3.48479 Alpha virt. eigenvalues -- 3.48549 3.49201 3.49457 3.49868 3.50090 Alpha virt. eigenvalues -- 3.50461 3.50784 3.51192 3.51597 3.51875 Alpha virt. eigenvalues -- 3.52223 3.52440 3.52854 3.53390 3.53643 Alpha virt. eigenvalues -- 3.53963 3.54882 3.55106 3.55623 3.56131 Alpha virt. eigenvalues -- 3.56310 3.56599 3.56758 3.56999 3.57330 Alpha virt. eigenvalues -- 3.57550 3.57690 3.57957 3.58322 3.58877 Alpha virt. eigenvalues -- 3.59687 3.59789 3.60344 3.60590 3.60879 Alpha virt. eigenvalues -- 3.61370 3.61537 3.61971 3.62515 3.62739 Alpha virt. eigenvalues -- 3.62968 3.63492 3.64106 3.64599 3.65617 Alpha virt. eigenvalues -- 3.65907 3.66340 3.66685 3.67655 3.67850 Alpha virt. eigenvalues -- 3.68259 3.68755 3.69153 3.69350 3.69593 Alpha virt. eigenvalues -- 3.69917 3.70164 3.70912 3.71306 3.72039 Alpha virt. eigenvalues -- 3.72191 3.72489 3.72834 3.73272 3.73584 Alpha virt. eigenvalues -- 3.73753 3.74112 3.74456 3.75085 3.75410 Alpha virt. eigenvalues -- 3.75543 3.75826 3.76399 3.76609 3.77636 Alpha virt. eigenvalues -- 3.77732 3.78359 3.78445 3.78608 3.79064 Alpha virt. eigenvalues -- 3.79264 3.80146 3.80622 3.81363 3.81647 Alpha virt. eigenvalues -- 3.82468 3.82851 3.83088 3.83264 3.83764 Alpha virt. eigenvalues -- 3.84128 3.84695 3.85052 3.85218 3.85646 Alpha virt. eigenvalues -- 3.85915 3.86019 3.86564 3.86714 3.87172 Alpha virt. eigenvalues -- 3.87520 3.87778 3.87962 3.88067 3.88248 Alpha virt. eigenvalues -- 3.88640 3.88922 3.88993 3.89239 3.89309 Alpha virt. eigenvalues -- 3.89804 3.90475 3.90907 3.91300 3.91598 Alpha virt. eigenvalues -- 3.91829 3.92081 3.92161 3.92756 3.92943 Alpha virt. eigenvalues -- 3.94093 3.94367 3.94648 3.95204 3.95859 Alpha virt. eigenvalues -- 3.96202 3.96435 3.97337 3.97572 3.97946 Alpha virt. eigenvalues -- 3.98449 3.98636 3.98891 3.99045 3.99516 Alpha virt. eigenvalues -- 3.99858 4.00140 4.00800 4.01410 4.01506 Alpha virt. eigenvalues -- 4.01747 4.02255 4.02651 4.02784 4.03291 Alpha virt. eigenvalues -- 4.03915 4.04377 4.04610 4.04925 4.05147 Alpha virt. eigenvalues -- 4.05711 4.05760 4.06382 4.06548 4.06816 Alpha virt. eigenvalues -- 4.07051 4.07457 4.07754 4.07941 4.08341 Alpha virt. eigenvalues -- 4.08919 4.09378 4.09548 4.09886 4.10831 Alpha virt. eigenvalues -- 4.10973 4.12611 4.12869 4.13564 4.13681 Alpha virt. eigenvalues -- 4.14514 4.15118 4.15220 4.16262 4.17025 Alpha virt. eigenvalues -- 4.19718 4.21488 4.22799 4.23200 4.23602 Alpha virt. eigenvalues -- 4.24108 4.24911 4.25238 4.25760 4.26462 Alpha virt. eigenvalues -- 4.26686 4.27143 4.27702 4.28257 4.28620 Alpha virt. eigenvalues -- 4.29130 4.29568 4.29833 4.30385 4.30560 Alpha virt. eigenvalues -- 4.30940 4.31164 4.31768 4.32372 4.32870 Alpha virt. eigenvalues -- 4.33048 4.33592 4.34030 4.34366 4.34736 Alpha virt. eigenvalues -- 4.35289 4.35570 4.35676 4.35923 4.36231 Alpha virt. eigenvalues -- 4.36848 4.37157 4.37467 4.37830 4.38119 Alpha virt. eigenvalues -- 4.38364 4.38592 4.38955 4.39276 4.40136 Alpha virt. eigenvalues -- 4.40657 4.40871 4.40942 4.41483 4.42074 Alpha virt. eigenvalues -- 4.42258 4.42522 4.42702 4.43061 4.43533 Alpha virt. eigenvalues -- 4.43867 4.44158 4.45282 4.45949 4.46093 Alpha virt. eigenvalues -- 4.46291 4.46345 4.46992 4.47618 4.47812 Alpha virt. eigenvalues -- 4.48073 4.48365 4.48767 4.49329 4.49843 Alpha virt. eigenvalues -- 4.50171 4.50319 4.50564 4.51288 4.51395 Alpha virt. eigenvalues -- 4.51479 4.51856 4.52322 4.52545 4.52763 Alpha virt. eigenvalues -- 4.53046 4.54150 4.54258 4.54748 4.55026 Alpha virt. eigenvalues -- 4.55181 4.55354 4.55410 4.55469 4.55738 Alpha virt. eigenvalues -- 4.56324 4.56392 4.56626 4.57011 4.57192 Alpha virt. eigenvalues -- 4.57224 4.57624 4.57682 4.58301 4.59170 Alpha virt. eigenvalues -- 4.59209 4.59289 4.59866 4.60040 4.60419 Alpha virt. eigenvalues -- 4.60608 4.61082 4.61138 4.61497 4.61896 Alpha virt. eigenvalues -- 4.62009 4.62213 4.63050 4.63260 4.63647 Alpha virt. eigenvalues -- 4.64288 4.64486 4.64914 4.65486 4.65724 Alpha virt. eigenvalues -- 4.65950 4.66342 4.66442 4.66550 4.67240 Alpha virt. eigenvalues -- 4.67648 4.68183 4.68640 4.68941 4.69758 Alpha virt. eigenvalues -- 4.70195 4.70353 4.70557 4.71008 4.71414 Alpha virt. eigenvalues -- 4.71954 4.72061 4.72635 4.72785 4.73122 Alpha virt. eigenvalues -- 4.73879 4.74096 4.74580 4.74904 4.75273 Alpha virt. eigenvalues -- 4.75460 4.75925 4.76628 4.77384 4.77744 Alpha virt. eigenvalues -- 4.77972 4.78386 4.78910 4.79495 4.79900 Alpha virt. eigenvalues -- 4.80413 4.81251 4.82078 4.82769 4.82911 Alpha virt. eigenvalues -- 4.83305 4.83476 4.83760 4.84280 4.84557 Alpha virt. eigenvalues -- 4.85216 4.86266 4.86466 4.87075 4.87649 Alpha virt. eigenvalues -- 4.88450 4.88791 4.89132 4.89514 4.89743 Alpha virt. eigenvalues -- 4.90100 4.90823 4.91811 4.91964 4.93738 Alpha virt. eigenvalues -- 4.94043 4.95479 4.95727 4.96482 4.96841 Alpha virt. eigenvalues -- 4.97505 4.97932 4.98308 4.98691 4.99187 Alpha virt. eigenvalues -- 5.00112 5.00897 5.01723 5.02126 5.02350 Alpha virt. eigenvalues -- 5.03354 5.03909 5.03971 5.04518 5.04789 Alpha virt. eigenvalues -- 5.05038 5.05263 5.05382 5.05947 5.06242 Alpha virt. eigenvalues -- 5.06595 5.07449 5.07504 5.07908 5.08774 Alpha virt. eigenvalues -- 5.09007 5.09159 5.09464 5.09784 5.09908 Alpha virt. eigenvalues -- 5.10587 5.10796 5.11210 5.11707 5.11976 Alpha virt. eigenvalues -- 5.12046 5.12574 5.12814 5.13384 5.13721 Alpha virt. eigenvalues -- 5.13971 5.14562 5.14889 5.15404 5.15788 Alpha virt. eigenvalues -- 5.15941 5.17014 5.17191 5.17444 5.17801 Alpha virt. eigenvalues -- 5.18167 5.18839 5.19029 5.19239 5.19339 Alpha virt. eigenvalues -- 5.19795 5.20082 5.20783 5.21147 5.21551 Alpha virt. eigenvalues -- 5.21981 5.22146 5.22338 5.23047 5.23174 Alpha virt. eigenvalues -- 5.23647 5.23752 5.24059 5.24174 5.24382 Alpha virt. eigenvalues -- 5.24658 5.24904 5.25424 5.25537 5.26073 Alpha virt. eigenvalues -- 5.26272 5.26580 5.26991 5.27179 5.27213 Alpha virt. eigenvalues -- 5.27544 5.27923 5.28216 5.28304 5.28769 Alpha virt. eigenvalues -- 5.29002 5.29478 5.29778 5.30178 5.31163 Alpha virt. eigenvalues -- 5.31330 5.31450 5.31799 5.32040 5.32328 Alpha virt. eigenvalues -- 5.32703 5.33267 5.34159 5.34836 5.35074 Alpha virt. eigenvalues -- 5.36324 5.36884 5.37764 5.38769 5.47845 Alpha virt. eigenvalues -- 5.48152 5.48399 5.48549 5.48812 5.48949 Alpha virt. eigenvalues -- 5.49596 5.49836 5.50161 5.50606 5.50774 Alpha virt. eigenvalues -- 5.51161 5.52180 5.53591 5.54531 5.54937 Alpha virt. eigenvalues -- 5.55453 5.56019 5.56211 5.59629 5.61220 Alpha virt. eigenvalues -- 5.61725 5.62214 5.62809 5.62933 5.63068 Alpha virt. eigenvalues -- 5.63838 5.64045 5.64204 5.64829 5.65041 Alpha virt. eigenvalues -- 5.65121 5.65442 5.65651 5.65811 5.66687 Alpha virt. eigenvalues -- 5.67379 5.67618 5.67767 5.68379 5.68849 Alpha virt. eigenvalues -- 5.69443 5.69472 5.69832 5.70504 5.71128 Alpha virt. eigenvalues -- 5.71463 5.72039 5.72278 5.72895 5.73222 Alpha virt. eigenvalues -- 5.73589 5.73912 5.74096 5.74286 5.74665 Alpha virt. eigenvalues -- 5.74906 5.75280 5.75460 5.75845 5.76605 Alpha virt. eigenvalues -- 5.76716 5.77016 5.77473 5.78039 5.78051 Alpha virt. eigenvalues -- 5.78428 5.78596 5.79257 5.79552 5.79876 Alpha virt. eigenvalues -- 5.79984 5.80604 5.80713 5.81148 5.81621 Alpha virt. eigenvalues -- 5.81876 5.82641 5.82873 5.83216 5.83778 Alpha virt. eigenvalues -- 5.84246 5.84432 5.85135 5.85526 5.85741 Alpha virt. eigenvalues -- 5.86144 5.86404 5.86699 5.86915 5.87274 Alpha virt. eigenvalues -- 5.87794 5.88831 5.88934 5.89605 5.89935 Alpha virt. eigenvalues -- 5.90526 5.90866 5.91711 5.91891 5.92336 Alpha virt. eigenvalues -- 5.92848 5.93357 5.93678 5.93805 5.94294 Alpha virt. eigenvalues -- 5.94923 5.95183 5.96309 5.96472 5.97289 Alpha virt. eigenvalues -- 5.97895 5.98129 5.98438 5.99110 5.99764 Alpha virt. eigenvalues -- 5.99916 6.00619 6.01054 6.01793 6.02113 Alpha virt. eigenvalues -- 6.02838 6.03576 6.03797 6.04523 6.04785 Alpha virt. eigenvalues -- 6.05754 6.06422 6.07744 6.07974 6.08364 Alpha virt. eigenvalues -- 6.08483 6.08964 6.09689 6.10505 6.10585 Alpha virt. eigenvalues -- 6.11544 6.12026 6.12430 6.13491 6.13517 Alpha virt. eigenvalues -- 6.14001 6.14357 6.14994 6.15183 6.15796 Alpha virt. eigenvalues -- 6.16984 6.17697 6.17841 6.18495 6.19131 Alpha virt. eigenvalues -- 6.19741 6.20264 6.20627 6.21514 6.21864 Alpha virt. eigenvalues -- 6.22469 6.22740 6.23091 6.23438 6.23796 Alpha virt. eigenvalues -- 6.25105 6.25299 6.26017 6.26765 6.27720 Alpha virt. eigenvalues -- 6.29844 6.31545 6.32699 6.33863 6.39156 Alpha virt. eigenvalues -- 6.39393 6.40422 6.41712 6.69595 6.70020 Alpha virt. eigenvalues -- 6.70462 6.71248 6.93198 6.94177 6.96371 Alpha virt. eigenvalues -- 6.97006 6.99156 7.00413 7.00866 7.00895 Alpha virt. eigenvalues -- 7.02188 7.03694 7.04501 7.05176 7.07933 Alpha virt. eigenvalues -- 7.08481 7.09926 7.10928 7.11924 7.12490 Alpha virt. eigenvalues -- 7.13191 7.14908 7.15627 7.18693 7.18973 Alpha virt. eigenvalues -- 7.20260 7.22159 7.22699 7.25337 8.35332 Alpha virt. eigenvalues -- 8.35526 8.36828 8.37142 8.61929 8.78304 Alpha virt. eigenvalues -- 9.14153 9.25283 9.29163 9.33276 9.33503 Alpha virt. eigenvalues -- 9.35083 9.37079 9.46477 9.47887 9.64770 Alpha virt. eigenvalues -- 9.65083 9.69822 9.73709 9.78289 9.79702 Alpha virt. eigenvalues -- 17.18072 17.20497 19.24319 19.34887 19.51655 Alpha virt. eigenvalues -- 19.59959 19.61083 23.08271 23.08966 23.18014 Alpha virt. eigenvalues -- 23.18904 23.19932 23.21248 23.85917 23.86190 Alpha virt. eigenvalues -- 23.87482 23.88528 23.89809 23.90057 23.90952 Alpha virt. eigenvalues -- 23.92949 23.93871 23.94942 23.95711 23.99009 Alpha virt. eigenvalues -- 24.06254 24.06372 24.07640 24.08571 24.09635 Alpha virt. eigenvalues -- 24.10377 32.94677 33.13326 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ti 0.520470 2 S -0.398931 3 S -0.048966 4 S -0.136491 5 S -0.047599 6 S -0.389336 7 P -0.405304 8 P -0.409131 9 N -0.144223 10 N -0.139053 11 C 0.627946 12 C -0.336571 13 H 0.095243 14 H 0.018990 15 H 0.075605 16 C -0.384270 17 H 0.104487 18 H 0.083547 19 H 0.079355 20 C -0.318268 21 H 0.104256 22 H 0.068223 23 H 0.051931 24 C 0.644811 25 C -0.166624 26 H 0.091074 27 H -0.162846 28 H 0.080008 29 C -0.238863 30 H 0.085678 31 H 0.100942 32 H -0.054720 33 C -0.403460 34 H 0.114800 35 H 0.082744 36 H 0.075923 37 C 0.643214 38 C -0.387419 39 H 0.104066 40 H 0.081004 41 H 0.081051 42 C -0.294126 43 H 0.098056 44 H 0.069470 45 H 0.039925 46 C -0.388902 47 H 0.101928 48 H 0.051876 49 H 0.075459 50 C 0.668561 51 C -0.248799 52 H 0.113452 53 H -0.036896 54 H 0.082098 55 C -0.396677 56 H 0.108521 57 H 0.075840 58 H 0.080242 59 C -0.336540 60 H 0.093807 61 H 0.078317 62 H 0.032789 63 C 0.659121 64 C -0.383728 65 H 0.106226 66 H 0.080718 67 H 0.082094 68 C -0.373756 69 H 0.102329 70 H 0.068865 71 H 0.100015 72 C -0.203287 73 H 0.106384 74 H 0.082289 75 H -0.178155 76 C 0.579450 77 C -0.311415 78 H 0.107762 79 H 0.040502 80 H 0.093372 81 C -0.410748 82 H 0.115433 83 H 0.078248 84 H 0.082974 85 C -0.334957 86 H 0.093391 87 H 0.075142 88 H 0.030041 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ti 0.520470 2 S -0.398931 3 S -0.048966 4 S -0.136491 5 S -0.047599 6 S -0.389336 7 P -0.405304 8 P -0.409131 9 N -0.144223 10 N -0.139053 11 C 0.627946 12 C -0.146734 16 C -0.116881 20 C -0.093858 24 C 0.644811 25 C -0.158388 29 C -0.106964 33 C -0.129992 37 C 0.643214 38 C -0.121297 42 C -0.086676 46 C -0.159639 50 C 0.668561 51 C -0.090145 55 C -0.132074 59 C -0.131627 63 C 0.659121 64 C -0.114691 68 C -0.102548 72 C -0.192769 76 C 0.579450 77 C -0.069778 81 C -0.134093 85 C -0.136382 Electronic spatial extent (au): = 20572.0385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1176 Y= -10.9099 Z= 0.2138 Tot= 10.9126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -237.9664 YY= -292.8389 ZZ= -292.8353 XY= 0.2585 XZ= -0.6123 YZ= 0.0333 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.5804 YY= -18.2920 ZZ= -18.2884 XY= 0.2585 XZ= -0.6123 YZ= 0.0333 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0532 YYY= -79.6298 ZZZ= 10.3860 XYY= -3.6602 XXY= -38.9979 XXZ= -1.6973 XZZ= 4.4702 YZZ= -47.2061 YYZ= -5.8639 XYZ= 3.1092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14993.7383 YYYY= -8916.3486 ZZZZ= -4706.9177 XXXY= -16.2164 XXXZ= -6.4130 YYYX= -0.3871 YYYZ= 26.1695 ZZZX= -0.5068 ZZZY= -13.0726 XXYY= -4014.3000 XXZZ= -3282.2929 YYZZ= -2297.9769 XXYZ= -25.0900 YYXZ= 16.5673 ZZXY= 21.1337 N-N= 6.856512711267D+03 E-N=-2.451817529578D+04 KE= 4.562331040108D+03 Unable to Open any file for archive entry. 1\1\GINC-CX3-15-18\FOpt\RMN15L\def2TZVPP\C24H54N2P2S5Ti1\RZEPA\28-Feb- 2026\0\\# opt(calcfc,cartesian) freq scrf=(cpcm,solvent=dichloromethan e) def2tzvpp mn15l\\MITSIR\\0,1\Ti,-0.0001603558,0.9508455145,0.014189 7394\S,0.1253132869,2.1508738428,-2.138797657\S,-1.133971321,3.3169093 007,-1.0422973968\S,0.0348570842,4.5987111837,0.07871922\S,1.149224432 4,3.2361350568,1.1681727608\S,-0.1639218185,2.0762528038,2.203283459\P ,2.881643248,-0.8323375444,-0.0218840637\P,-2.8709100196,-0.8521471824 ,0.0217356976\N,1.5165759562,-0.0420751504,0.0570151197\N,-1.497646707 2,-0.0750743943,-0.0575565945\C,3.4870487856,-1.0983850837,1.753067931 4\C,4.0019316427,0.2533933814,2.3053386473\H,4.1979773261,0.1144325169 ,3.3829203785\H,3.2362769856,1.0417615406,2.1973562624\H,4.9386151105, 0.5868891168,1.8395873067\C,4.5960721106,-2.1556365697,1.9257349459\H, 4.9395948254,-2.11307699,2.9751667618\H,5.4693671872,-1.9739355611,1.2 822578029\H,4.2344780274,-3.1777252769,1.7422472149\C,2.2935152846,-1. 4567892501,2.6763906521\H,2.6893499186,-1.4909467634,3.7073174091\H,1. 833309687,-2.4293433879,2.4680261742\H,1.5157464356,-0.6781185511,2.63 04920388\C,2.5888501383,-2.4943649252,-0.8903157713\C,1.7815762893,-3. 3847483932,0.0824659359\H,1.417673498,-4.2626336083,-0.4801112704\H,0. 9079000981,-2.843695763,0.4792208511\H,2.3877012769,-3.7560228567,0.91 98689378\C,1.6719951246,-2.280800656,-2.125155239\H,1.2213726812,-3.25 69742014,-2.3802885793\H,2.2152114608,-1.9313072998,-3.010550457\H,0.8 545912734,-1.5748838649,-1.9048543771\C,3.8452429816,-3.2722752445,-1. 3287655971\H,3.5121446231,-4.2535371188,-1.7138619185\H,4.5440960369,- 3.4609630387,-0.5002045956\H,4.3916815641,-2.7720285253,-2.140826989\C ,4.1368292296,0.178197221,-1.0108706882\C,5.6059797022,-0.259761251,-0 .8396188745\H,6.2110840275,0.3012996526,-1.574616557\H,5.7591690379,-1 .33215519,-1.0321072483\H,6.0030860817,-0.0257109334,0.158510231\C,3.9 9843773,1.6830712567,-0.6706855859\H,4.7687861558,2.2145566679,-1.2582 423802\H,4.1473943315,1.9337672124,0.3850663201\H,3.009766172,2.055405 5586,-0.979133521\C,3.775430318,0.0948411578,-2.5130884052\H,4.3637586 4,0.8700417502,-3.034868608\H,2.7057165376,0.3100352874,-2.6817256044\ H,4.0315080533,-0.8726551791,-2.9650114907\C,-2.946706849,-1.800226502 4,1.6584323149\C,-1.5641861048,-2.4166605133,1.9825403914\H,-1.6189583 899,-2.8152517674,3.011220397\H,-0.771596444,-1.6491258509,1.950181853 7\H,-1.283796111,-3.246576647,1.3236714866\C,-4.0266088069,-2.89844350 42,1.7345118316\H,-4.0525075771,-3.2734400665,2.7738500867\H,-3.806541 4617,-3.7552291466,1.081973263\H,-5.0324285653,-2.5252671302,1.4907098 68\C,-3.2087110967,-0.7826345181,2.7937689263\H,-3.0213968338,-1.29733 96259,3.7519164586\H,-4.2475824693,-0.4279236996,2.8099189481\H,-2.526 5670043,0.0835303589,2.7295263785\C,-2.949846884,-2.0431443704,-1.4497 948293\C,-4.3441088199,-2.6110946411,-1.7803573574\H,-4.2142504113,-3. 3877630074,-2.5557599105\H,-5.0232895751,-1.8500245106,-2.1906997117\H ,-4.8303455768,-3.0839910178,-0.913553672\C,-2.3633284986,-1.359288603 2,-2.711994846\H,-2.3193892095,-2.1294137197,-3.5028953394\H,-1.341218 4869,-0.9962000778,-2.5242212865\H,-2.962339914,-0.5258899921,-3.09480 59419\C,-1.9944249672,-3.227789243,-1.169343069\H,-1.8883204316,-3.798 814421,-2.1088929207\H,-2.3738789613,-3.9182981624,-0.404238642\H,-0.9 948828185,-2.8694958478,-0.8774140641\C,-4.3004689121,0.3953154239,-0. 0596070103\C,-4.0171804181,1.6070816625,0.8697530381\H,-4.6186771478,2 .454884733,0.4975238617\H,-2.9593573695,1.9060303065,0.8554747629\H,-4 .3215669671,1.4281969918,1.9078516785\C,-5.7030729342,-0.1522931482,0. 2743410092\H,-6.4307391226,0.6553718606,0.0735588794\H,-5.8038243728,- 0.4223614415,1.3356659328\H,-5.9914509697,-1.0191080637,-0.3373753621\ C,-4.3278838103,0.9653288392,-1.4986193708\H,-5.0249022034,1.820582066 ,-1.5086009844\H,-4.6924310974,0.237041103,-2.2353937695\H,-3.33218658 27,1.3289556263,-1.8083626086\\Version=ES64L-G16RevC.01\State=1-A\HF=- 4579.0230486\RMSD=1.872e-09\RMSF=4.779e-06\Dipole=0.0576865,-4.2929597 ,0.0121546\Quadrupole=27.1968868,-13.5991465,-13.5977403,0.3085333,-0. 3738836,0.0240786\PG=C01 [X(C24H54N2P2S5Ti1)]\\@ The archive entry for this job was punched. FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST 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 726 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 726 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 726 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 1180 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 1180 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 1180 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 2178 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 88 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 176 to matrix element file. Write BOND TYPES from file 0 offset 0 length 176 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 88 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 88 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 88 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 88 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 88 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 352 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 88 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 88 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 88 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 88 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 88 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 88 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 88 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 88 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 264 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 264 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 12190 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 1844160 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1844160 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1844160 length 1844160 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1844160 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 3686400 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 5532480 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 1920 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 3686400 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1844160 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1844160 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1844160 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1844160 to matrix element file. Write TRANS MO COEFFICIENTS from file 10548 offset 0 length 3686400 to matrix element file. No 2e integrals to process. Job cpu time: 40 days 19 hours 42 minutes 41.8 seconds. Elapsed time: 0 days 7 hours 45 minutes 31.8 seconds. File lengths (MBytes): RWF= 20960 Int= 0 D2E= 0 Chk= 296 Scr= 16 Normal termination of Gaussian 16 at Sat Feb 28 18:04:46 2026. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-72,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "checkpoint.chk" ------ MITSIR ------ Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. Ti -0.000160355828 0.950845514452 0.014189739437 S 0.125313286874 2.150873842778 -2.138797656961 S -1.133971320979 3.316909300695 -1.042297396789 S 0.034857084225 4.598711183725 0.078719219984 S 1.149224432407 3.236135056828 1.168172760777 S -0.163921818451 2.076252803792 2.203283459039 P 2.881643247970 -0.832337544423 -0.021884063702 P -2.870910019613 -0.852147182376 0.021735697646 N 1.516575956223 -0.042075150395 0.057015119705 N -1.497646707247 -0.075074394264 -0.057556594513 C 3.487048785571 -1.098385083687 1.753067931444 C 4.001931642679 0.253393381434 2.305338647306 H 4.197977326106 0.114432516928 3.382920378549 H 3.236276985564 1.041761540554 2.197356262410 H 4.938615110484 0.586889116778 1.839587306693 C 4.596072110612 -2.155636569650 1.925734945938 H 4.939594825367 -2.113076990037 2.975166761803 H 5.469367187234 -1.973935561114 1.282257802857 H 4.234478027443 -3.177725276864 1.742247214881 C 2.293515284622 -1.456789250070 2.676390652067 H 2.689349918638 -1.490946763404 3.707317409113 H 1.833309686962 -2.429343387909 2.468026174238 H 1.515746435628 -0.678118551068 2.630492038844 C 2.588850138331 -2.494364925171 -0.890315771314 C 1.781576289314 -3.384748393175 0.082465935941 H 1.417673498007 -4.262633608262 -0.480111270399 H 0.907900098106 -2.843695762974 0.479220851108 H 2.387701276887 -3.756022856680 0.919868937777 C 1.671995124589 -2.280800655960 -2.125155239038 H 1.221372681248 -3.256974201433 -2.380288579263 H 2.215211460772 -1.931307299776 -3.010550456992 H 0.854591273431 -1.574883864911 -1.904854377057 C 3.845242981635 -3.272275244517 -1.328765597081 H 3.512144623079 -4.253537118762 -1.713861918501 H 4.544096036941 -3.460963038731 -0.500204595581 H 4.391681564088 -2.772028525307 -2.140826988992 C 4.136829229599 0.178197220954 -1.010870688233 C 5.605979702181 -0.259761250962 -0.839618874484 H 6.211084027512 0.301299652582 -1.574616556990 H 5.759169037903 -1.332155190021 -1.032107248266 H 6.003086081675 -0.025710933390 0.158510231040 C 3.998437730034 1.683071256726 -0.670685585911 H 4.768786155804 2.214556667872 -1.258242380226 H 4.147394331533 1.933767212386 0.385066320145 H 3.009766172042 2.055405558600 -0.979133521018 C 3.775430317967 0.094841157800 -2.513088405239 H 4.363758639953 0.870041750188 -3.034868608009 H 2.705716537603 0.310035287383 -2.681725604395 H 4.031508053313 -0.872655179105 -2.965011490662 C -2.946706848962 -1.800226502354 1.658432314939 C -1.564186104756 -2.416660513303 1.982540391393 H -1.618958389868 -2.815251767400 3.011220397038 H -0.771596444036 -1.649125850932 1.950181853716 H -1.283796111007 -3.246576646975 1.323671486566 C -4.026608806924 -2.898443504153 1.734511831587 H -4.052507577115 -3.273440066511 2.773850086671 H -3.806541461713 -3.755229146562 1.081973262968 H -5.032428565310 -2.525267130236 1.490709867984 C -3.208711096657 -0.782634518134 2.793768926301 H -3.021396833793 -1.297339625865 3.751916458595 H -4.247582469319 -0.427923699600 2.809918948088 H -2.526567004307 0.083530358867 2.729526378457 C -2.949846884048 -2.043144370389 -1.449794829257 C -4.344108819876 -2.611094641090 -1.780357357381 H -4.214250411295 -3.387763007378 -2.555759910540 H -5.023289575115 -1.850024510594 -2.190699711682 H -4.830345576759 -3.083991017804 -0.913553672021 C -2.363328498594 -1.359288603174 -2.711994845957 H -2.319389209521 -2.129413719663 -3.502895339380 H -1.341218486858 -0.996200077771 -2.524221286475 H -2.962339914002 -0.525889992096 -3.094805941857 C -1.994424967201 -3.227789243045 -1.169343068959 H -1.888320431579 -3.798814421022 -2.108892920697 H -2.373878961301 -3.918298162380 -0.404238642011 H -0.994882818495 -2.869495847815 -0.877414064071 C -4.300468912083 0.395315423894 -0.059607010315 C -4.017180418115 1.607081662452 0.869753038054 H -4.618677147848 2.454884733016 0.497523861687 H -2.959357369531 1.906030306535 0.855474762867 H -4.321566967059 1.428196991834 1.907851678526 C -5.703072934210 -0.152293148184 0.274341009206 H -6.430739122597 0.655371860584 0.073558879434 H -5.803824372808 -0.422361441522 1.335665932809 H -5.991450969688 -1.019108063686 -0.337375362134 C -4.327883810269 0.965328839169 -1.498619370756 H -5.024902203363 1.820582065953 -1.508600984382 H -4.692431097377 0.237041103021 -2.235393769503 H -3.332186582677 1.328955626260 -1.808362608636 Recover connectivity data from disk. 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 Stoichiometry C24H54N2P2S5Ti Framework group C1[X(C24H54N2P2S5Ti)] Deg. of freedom 258 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 22 0 0.000265 0.939282 -0.015244 2 16 0 0.124816 2.102674 -2.188300 3 16 0 -1.129255 3.290335 -1.109173 4 16 0 0.045130 4.587609 -0.012014 5 16 0 1.157944 3.240504 1.098070 6 16 0 -0.156305 2.101699 2.154955 7 15 0 2.877231 -0.852022 -0.026770 8 15 0 -2.875260 -0.855581 0.027928 9 7 0 1.514429 -0.056868 0.041406 10 7 0 -1.500085 -0.083655 -0.066962 11 6 0 3.485322 -1.089882 1.751263 12 6 0 4.004863 0.269579 2.279804 13 1 0 4.202599 0.148190 3.359198 14 1 0 3.241107 1.058086 2.160036 15 1 0 4.941538 0.592685 1.806771 16 6 0 4.591852 -2.147075 1.939577 17 1 0 4.937495 -2.087840 2.987503 18 1 0 5.464395 -1.978553 1.291510 19 1 0 4.227184 -3.171120 1.773946 20 6 0 2.292607 -1.429523 2.682700 21 1 0 2.690322 -1.447445 3.713313 22 1 0 1.829413 -2.404192 2.491549 23 1 0 1.516830 -0.649637 2.625193 24 6 0 2.578348 -2.527591 -0.866635 25 6 0 1.770567 -3.399346 0.122461 26 1 0 1.403249 -4.285562 -0.424621 27 1 0 0.899097 -2.849358 0.511711 28 1 0 2.377302 -3.758151 0.964843 29 6 0 1.659703 -2.332304 -2.103169 30 1 0 1.205993 -3.311402 -2.341040 31 1 0 2.202153 -1.999182 -2.995319 32 1 0 0.844607 -1.620588 -1.893220 33 6 0 3.831821 -3.316134 -1.294314 34 1 0 3.495372 -4.302817 -1.662264 35 1 0 4.531753 -3.492777 -0.464011 36 1 0 4.378035 -2.831059 -2.115677 37 6 0 4.133211 0.138387 -1.034922 38 6 0 5.601514 -0.300597 -0.859090 39 1 0 6.206704 0.246418 -1.604531 40 1 0 5.751476 -1.376479 -1.033839 41 1 0 6.001153 -0.050904 0.134226 42 6 0 3.999483 1.649125 -0.719785 43 1 0 4.770119 2.168598 -1.317618 44 1 0 4.151128 1.917098 0.331330 45 1 0 3.011219 2.018897 -1.032590 46 6 0 3.768717 0.030813 -2.534851 47 1 0 4.358109 0.795559 -3.070668 48 1 0 2.699259 0.246031 -2.705077 49 1 0 4.021349 -0.944818 -2.970950 50 6 0 -2.950451 -1.775857 1.680446 51 6 0 -1.568960 -2.390493 2.012270 52 1 0 -1.622825 -2.771618 3.047595 53 1 0 -0.774391 -1.625749 1.965552 54 1 0 -1.292045 -3.232100 1.366900 55 6 0 -4.033129 -2.869726 1.776966 56 1 0 -4.058037 -3.227160 2.822498 57 1 0 -3.816595 -3.737930 1.138489 58 1 0 -5.038415 -2.497981 1.528815 59 6 0 -3.207568 -0.738655 2.799031 60 1 0 -3.019793 -1.237715 3.765331 61 1 0 -4.245457 -0.380923 2.811167 62 1 0 -2.523242 0.124467 2.718985 63 6 0 -2.960188 -2.070884 -1.423255 64 6 0 -4.356589 -2.640538 -1.741632 65 1 0 -4.230286 -3.430455 -2.504131 66 1 0 -5.034523 -1.884631 -2.163420 67 1 0 -4.842424 -3.097510 -0.866106 68 6 0 -2.374266 -1.409887 -2.697849 69 1 0 -2.333894 -2.193290 -3.475793 70 1 0 -1.350834 -1.046457 -2.518107 71 1 0 -2.971785 -0.581416 -3.093474 72 6 0 -2.007392 -3.253229 -1.124746 73 1 0 -1.904608 -3.840222 -2.054776 74 1 0 -2.387220 -3.929777 -0.347452 75 1 0 -1.006341 -2.892785 -0.840741 76 6 0 -4.301642 0.394193 -0.071668 77 6 0 -4.013346 1.620613 0.836692 78 1 0 -4.613292 2.463671 0.451411 79 1 0 -2.954759 1.916426 0.815421 80 1 0 -4.316221 1.459994 1.878214 81 6 0 -5.705059 -0.143950 0.274045 82 1 0 -6.430953 0.662192 0.061096 83 1 0 -5.804498 -0.395900 1.339940 84 1 0 -5.996917 -1.020126 -0.322496 85 6 0 -4.330292 0.940053 -1.519991 86 1 0 -5.025046 1.796895 -1.543023 87 1 0 -4.698189 0.200491 -2.243755 88 1 0 -3.334224 1.295744 -1.837654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1113942 0.0744742 0.0600156 Standard basis: def2TZVPP (5D, 7F) There are 2162 symmetry adapted cartesian basis functions of A symmetry. There are 1920 symmetry adapted basis functions of A symmetry. 1920 basis functions, 2857 primitive gaussians, 2162 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6856.5127112674 Hartrees. NAtoms= 88 NActive= 88 NUniq= 88 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 88. 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= 263901 NPrTT= 697828 LenC2= 204659 LenP2D= 378963. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 105 by ecpmxn. NBasis= 1920 RedAO= T EigKep= 2.99D-05 NBF= 1920 NBsUse= 1920 1.00D-06 EigRej= -1.00D+00 NBFU= 1920 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 63894675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 332. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 4085 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 332. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 4085 89. Error on total polarization charges = 0.02632 SCF Done: E(RMN15L) = -4579.02304862 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1920 NBasis= 1920 NAE= 172 NBE= 172 NFC= 0 NFV= 0 NROrb= 1920 NOA= 172 NOB= 172 NVA= 1748 NVB= 1748 **** Warning!!: The largest alpha MO coefficient is 0.19845870D+02 PrsmSu: requested number of processors reduced to: 94 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204659 LenP2D= 378963. LDataN: DoStor=T MaxTD1= 9 Len= 602 Number of processors reduced to 9 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 45 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3507 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3507 FMM=T I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 267 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 266 vectors produced by pass 0 Test12= 3.01D-13 1.00D-09 XBig12= 7.30D+02 7.04D+00. AX will form 90 AO Fock derivatives at one time. 264 vectors produced by pass 1 Test12= 3.01D-13 1.00D-09 XBig12= 2.51D+02 2.21D+00. 264 vectors produced by pass 2 Test12= 3.01D-13 1.00D-09 XBig12= 7.28D+00 1.88D-01. 264 vectors produced by pass 3 Test12= 3.01D-13 1.00D-09 XBig12= 1.26D-01 3.16D-02. 264 vectors produced by pass 4 Test12= 3.01D-13 1.00D-09 XBig12= 5.13D-04 1.49D-03. 254 vectors produced by pass 5 Test12= 3.01D-13 1.00D-09 XBig12= 1.86D-06 9.32D-05. 50 vectors produced by pass 6 Test12= 3.01D-13 1.00D-09 XBig12= 5.84D-09 4.18D-06. 8 vectors produced by pass 7 Test12= 3.01D-13 1.00D-09 XBig12= 1.52D-11 1.32D-07. 3 vectors produced by pass 8 Test12= 3.01D-13 1.00D-09 XBig12= 4.38D-14 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1637 with 267 vectors. Isotropic polarizability for W= 0.000000 738.11 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -178.51008 -88.63835 -88.63807 -88.62944 -88.57644 Alpha occ. eigenvalues -- -88.57643 -76.87025 -76.87024 -19.78554 -16.57236 Alpha occ. eigenvalues -- -16.57216 -16.57012 -14.19290 -14.19285 -10.17212 Alpha occ. eigenvalues -- -10.17188 -10.17157 -10.17143 -10.17038 -10.16981 Alpha occ. eigenvalues -- -10.13768 -10.13736 -10.13733 -10.13715 -10.13680 Alpha occ. eigenvalues -- -10.13617 -10.13494 -10.13494 -10.13474 -10.13472 Alpha occ. eigenvalues -- -10.13444 -10.13383 -10.13087 -10.13029 -10.12927 Alpha occ. eigenvalues -- -10.12884 -10.12623 -10.12543 -7.97050 -7.97023 Alpha occ. eigenvalues -- -7.96304 -7.91284 -7.91282 -6.60558 -6.60554 Alpha occ. eigenvalues -- -5.91170 -5.91143 -5.90630 -5.90605 -5.90415 Alpha occ. eigenvalues -- -5.89960 -5.89947 -5.89918 -5.89123 -5.85497 Alpha occ. eigenvalues -- -5.85497 -5.84479 -5.84475 -5.84403 -5.84401 Alpha occ. eigenvalues -- -4.72772 -4.72769 -4.72767 -4.72762 -4.72696 Alpha occ. eigenvalues -- -4.72690 -2.37647 -1.48269 -1.48148 -1.47767 Alpha occ. eigenvalues -- -0.85051 -0.84927 -0.82686 -0.81177 -0.81117 Alpha occ. eigenvalues -- -0.81052 -0.80969 -0.78567 -0.78280 -0.76671 Alpha occ. eigenvalues -- -0.69175 -0.69049 -0.69014 -0.68721 -0.68597 Alpha occ. eigenvalues -- -0.68556 -0.68531 -0.68142 -0.67996 -0.67887 Alpha occ. eigenvalues -- -0.67856 -0.66944 -0.66893 -0.61078 -0.60832 Alpha occ. eigenvalues -- -0.60437 -0.54918 -0.54763 -0.54758 -0.54615 Alpha occ. eigenvalues -- -0.53457 -0.49624 -0.49354 -0.45599 -0.45495 Alpha occ. eigenvalues -- -0.45426 -0.45303 -0.43507 -0.43320 -0.43177 Alpha occ. eigenvalues -- -0.43092 -0.42930 -0.42770 -0.41623 -0.41497 Alpha occ. eigenvalues -- -0.41305 -0.41232 -0.41177 -0.41042 -0.40897 Alpha occ. eigenvalues -- -0.40380 -0.39807 -0.38699 -0.38091 -0.37970 Alpha occ. eigenvalues -- -0.37486 -0.37404 -0.37295 -0.37226 -0.36779 Alpha occ. eigenvalues -- -0.36414 -0.36339 -0.36135 -0.36105 -0.35481 Alpha occ. eigenvalues -- -0.35299 -0.35213 -0.34818 -0.34753 -0.34569 Alpha occ. eigenvalues -- -0.34506 -0.34388 -0.34318 -0.34258 -0.34046 Alpha occ. eigenvalues -- -0.33182 -0.33016 -0.32896 -0.32749 -0.32418 Alpha occ. eigenvalues -- -0.31877 -0.31678 -0.31440 -0.31374 -0.31272 Alpha occ. eigenvalues -- -0.31121 -0.30827 -0.29636 -0.29575 -0.29268 Alpha occ. eigenvalues -- -0.29239 -0.29145 -0.28749 -0.25081 -0.24743 Alpha occ. eigenvalues -- -0.24061 -0.23517 -0.22499 -0.21792 -0.21443 Alpha occ. eigenvalues -- -0.21402 -0.19432 Alpha virt. eigenvalues -- -0.07054 -0.07002 -0.05469 -0.04420 -0.04168 Alpha virt. eigenvalues -- -0.03318 -0.02055 -0.01743 -0.00415 0.01128 Alpha virt. eigenvalues -- 0.01868 0.02142 0.02715 0.03464 0.03883 Alpha virt. eigenvalues -- 0.04383 0.04727 0.04816 0.05015 0.05376 Alpha virt. eigenvalues -- 0.05420 0.05666 0.05758 0.05858 0.05900 Alpha virt. eigenvalues -- 0.06245 0.06397 0.06573 0.06664 0.06937 Alpha virt. eigenvalues -- 0.07072 0.07241 0.07352 0.07564 0.08034 Alpha virt. eigenvalues -- 0.08424 0.08607 0.08931 0.09422 0.09574 Alpha virt. eigenvalues -- 0.09856 0.10438 0.10882 0.10945 0.11139 Alpha virt. eigenvalues -- 0.11288 0.11650 0.11762 0.12061 0.12266 Alpha virt. eigenvalues -- 0.12411 0.12615 0.12811 0.13112 0.13321 Alpha virt. eigenvalues -- 0.13557 0.13785 0.14022 0.14309 0.14479 Alpha virt. eigenvalues -- 0.14509 0.14942 0.15058 0.15150 0.15456 Alpha virt. eigenvalues -- 0.15777 0.15894 0.16030 0.16213 0.16647 Alpha virt. eigenvalues -- 0.16818 0.16973 0.17135 0.17381 0.17600 Alpha virt. eigenvalues -- 0.17624 0.17792 0.18208 0.18278 0.18452 Alpha virt. eigenvalues -- 0.18638 0.18963 0.19241 0.19357 0.19458 Alpha virt. eigenvalues -- 0.19718 0.19960 0.20194 0.20666 0.20774 Alpha virt. eigenvalues -- 0.21386 0.21543 0.21711 0.21881 0.22129 Alpha virt. eigenvalues -- 0.22240 0.22708 0.23052 0.23375 0.23623 Alpha virt. eigenvalues -- 0.23726 0.24181 0.24681 0.25035 0.25176 Alpha virt. eigenvalues -- 0.25398 0.25757 0.26000 0.26213 0.26319 Alpha virt. eigenvalues -- 0.26598 0.26840 0.27216 0.27377 0.27642 Alpha virt. eigenvalues -- 0.27766 0.28245 0.28462 0.28509 0.29064 Alpha virt. eigenvalues -- 0.29320 0.29382 0.29778 0.30023 0.30259 Alpha virt. eigenvalues -- 0.30308 0.30659 0.30988 0.31400 0.31581 Alpha virt. eigenvalues -- 0.31729 0.31986 0.32260 0.32706 0.32929 Alpha virt. eigenvalues -- 0.33407 0.33687 0.33767 0.34632 0.34710 Alpha virt. eigenvalues -- 0.35250 0.35386 0.35684 0.35764 0.36692 Alpha virt. eigenvalues -- 0.36883 0.37249 0.37409 0.37628 0.37918 Alpha virt. eigenvalues -- 0.38093 0.38312 0.38577 0.38654 0.38920 Alpha virt. eigenvalues -- 0.38979 0.39361 0.39496 0.39860 0.39949 Alpha virt. eigenvalues -- 0.40275 0.40760 0.40966 0.41191 0.41906 Alpha virt. eigenvalues -- 0.42179 0.42303 0.42429 0.42609 0.42789 Alpha virt. eigenvalues -- 0.42859 0.43001 0.43206 0.43264 0.43383 Alpha virt. eigenvalues -- 0.43515 0.43771 0.43939 0.44179 0.44216 Alpha virt. eigenvalues -- 0.44547 0.44791 0.44796 0.44947 0.45269 Alpha virt. eigenvalues -- 0.45364 0.45471 0.45623 0.45766 0.45879 Alpha virt. eigenvalues -- 0.45950 0.46152 0.46561 0.46722 0.46774 Alpha virt. eigenvalues -- 0.47033 0.47248 0.47445 0.47562 0.47672 Alpha virt. eigenvalues -- 0.48041 0.48096 0.48346 0.48461 0.48679 Alpha virt. eigenvalues -- 0.48712 0.48928 0.49205 0.49487 0.49886 Alpha virt. eigenvalues -- 0.49924 0.49979 0.50224 0.50911 0.51146 Alpha virt. eigenvalues -- 0.51501 0.51568 0.51809 0.52223 0.52552 Alpha virt. eigenvalues -- 0.52830 0.52886 0.53184 0.53563 0.53720 Alpha virt. eigenvalues -- 0.54080 0.54155 0.54567 0.54780 0.55037 Alpha virt. eigenvalues -- 0.55328 0.55579 0.55637 0.56215 0.56423 Alpha virt. eigenvalues -- 0.56635 0.57014 0.57253 0.57457 0.57611 Alpha virt. eigenvalues -- 0.58021 0.58158 0.58471 0.58684 0.58951 Alpha virt. eigenvalues -- 0.59308 0.59551 0.59798 0.60035 0.60398 Alpha virt. eigenvalues -- 0.60495 0.60648 0.60855 0.61206 0.61331 Alpha virt. eigenvalues -- 0.61474 0.61807 0.62297 0.62643 0.62874 Alpha virt. eigenvalues -- 0.63342 0.63537 0.63861 0.63994 0.64619 Alpha virt. eigenvalues -- 0.64835 0.65281 0.65715 0.66070 0.66646 Alpha virt. eigenvalues -- 0.66883 0.67029 0.67442 0.67626 0.67990 Alpha virt. eigenvalues -- 0.68498 0.68746 0.69039 0.69709 0.70205 Alpha virt. eigenvalues -- 0.70692 0.71167 0.71543 0.71979 0.72384 Alpha virt. eigenvalues -- 0.72856 0.73086 0.73179 0.73618 0.73801 Alpha virt. eigenvalues -- 0.74231 0.74656 0.74945 0.75388 0.75534 Alpha virt. eigenvalues -- 0.76129 0.76518 0.76673 0.76989 0.77307 Alpha virt. eigenvalues -- 0.77553 0.78821 0.79039 0.79313 0.79715 Alpha virt. eigenvalues -- 0.79981 0.80061 0.80551 0.80705 0.81047 Alpha virt. eigenvalues -- 0.81322 0.81746 0.82085 0.82558 0.82997 Alpha virt. eigenvalues -- 0.83413 0.83644 0.83980 0.84522 0.84837 Alpha virt. eigenvalues -- 0.85050 0.85274 0.85574 0.85675 0.85895 Alpha virt. eigenvalues -- 0.86493 0.86736 0.86974 0.87207 0.87607 Alpha virt. eigenvalues -- 0.88035 0.88315 0.88584 0.88748 0.89005 Alpha virt. eigenvalues -- 0.89362 0.89870 0.90053 0.90190 0.90580 Alpha virt. eigenvalues -- 0.90656 0.91052 0.91380 0.91525 0.92010 Alpha virt. eigenvalues -- 0.92288 0.92431 0.92668 0.93222 0.93474 Alpha virt. eigenvalues -- 0.93744 0.93839 0.93886 0.94511 0.94966 Alpha virt. eigenvalues -- 0.95170 0.95420 0.95570 0.96340 0.96453 Alpha virt. eigenvalues -- 0.96659 0.96997 0.97561 0.97688 0.98427 Alpha virt. eigenvalues -- 0.99411 0.99627 1.00717 1.00906 1.01022 Alpha virt. eigenvalues -- 1.01354 1.01823 1.02028 1.02401 1.02554 Alpha virt. eigenvalues -- 1.02956 1.03027 1.03656 1.03935 1.04574 Alpha virt. eigenvalues -- 1.04826 1.05053 1.05174 1.05340 1.05842 Alpha virt. eigenvalues -- 1.06231 1.06461 1.07191 1.07367 1.07858 Alpha virt. eigenvalues -- 1.07931 1.08095 1.08465 1.08612 1.08881 Alpha virt. eigenvalues -- 1.09196 1.09501 1.09831 1.10041 1.10199 Alpha virt. eigenvalues -- 1.10627 1.11046 1.11722 1.11971 1.12361 Alpha virt. eigenvalues -- 1.12584 1.12830 1.12964 1.13262 1.13481 Alpha virt. eigenvalues -- 1.13750 1.14016 1.14187 1.14624 1.14858 Alpha virt. eigenvalues -- 1.15002 1.15289 1.15608 1.15869 1.16350 Alpha virt. eigenvalues -- 1.16620 1.17059 1.17270 1.17737 1.17988 Alpha virt. eigenvalues -- 1.18600 1.19055 1.19465 1.19840 1.20032 Alpha virt. eigenvalues -- 1.20361 1.20608 1.21118 1.21391 1.21481 Alpha virt. eigenvalues -- 1.22094 1.22195 1.22660 1.23411 1.23624 Alpha virt. eigenvalues -- 1.23802 1.24311 1.24438 1.24565 1.24796 Alpha virt. eigenvalues -- 1.25077 1.25660 1.25780 1.26328 1.26616 Alpha virt. eigenvalues -- 1.26967 1.27169 1.27472 1.27809 1.27907 Alpha virt. eigenvalues -- 1.28352 1.28653 1.29030 1.29690 1.29872 Alpha virt. eigenvalues -- 1.30324 1.30552 1.30979 1.31479 1.31935 Alpha virt. eigenvalues -- 1.32364 1.32616 1.32684 1.33042 1.33520 Alpha virt. eigenvalues -- 1.33778 1.33977 1.34474 1.34710 1.34958 Alpha virt. eigenvalues -- 1.35633 1.35760 1.35846 1.36370 1.36752 Alpha virt. eigenvalues -- 1.37364 1.37446 1.37659 1.38057 1.38221 Alpha virt. eigenvalues -- 1.38378 1.38757 1.39140 1.39241 1.39628 Alpha virt. eigenvalues -- 1.40116 1.40308 1.40497 1.41003 1.41273 Alpha virt. eigenvalues -- 1.41495 1.42015 1.42379 1.42484 1.42704 Alpha virt. eigenvalues -- 1.43035 1.43291 1.43864 1.44073 1.44362 Alpha virt. eigenvalues -- 1.44490 1.44687 1.45188 1.45355 1.45839 Alpha virt. eigenvalues -- 1.46068 1.46100 1.46873 1.47143 1.47211 Alpha virt. eigenvalues -- 1.47353 1.47423 1.47722 1.48214 1.48284 Alpha virt. eigenvalues -- 1.48529 1.48620 1.48847 1.49152 1.49253 Alpha virt. eigenvalues -- 1.49855 1.50132 1.50397 1.50896 1.51040 Alpha virt. eigenvalues -- 1.51376 1.51900 1.52239 1.52535 1.52808 Alpha virt. eigenvalues -- 1.52935 1.53280 1.54075 1.54318 1.54722 Alpha virt. eigenvalues -- 1.54865 1.54929 1.55167 1.55547 1.55700 Alpha virt. eigenvalues -- 1.55888 1.55961 1.56225 1.56560 1.56904 Alpha virt. eigenvalues -- 1.57074 1.57428 1.57918 1.58503 1.58764 Alpha virt. eigenvalues -- 1.59067 1.59309 1.59728 1.59944 1.60387 Alpha virt. eigenvalues -- 1.60612 1.60794 1.61165 1.61271 1.61703 Alpha virt. eigenvalues -- 1.62013 1.62152 1.62726 1.62968 1.63285 Alpha virt. eigenvalues -- 1.63494 1.63768 1.64219 1.64410 1.64739 Alpha virt. eigenvalues -- 1.64954 1.65418 1.65779 1.65973 1.66209 Alpha virt. eigenvalues -- 1.66556 1.66578 1.66872 1.67111 1.67162 Alpha virt. eigenvalues -- 1.67518 1.67799 1.68043 1.68388 1.68835 Alpha virt. eigenvalues -- 1.68918 1.69364 1.69685 1.69976 1.70122 Alpha virt. eigenvalues -- 1.70595 1.70917 1.71164 1.71726 1.71829 Alpha virt. eigenvalues -- 1.72007 1.72280 1.72628 1.72997 1.73164 Alpha virt. eigenvalues -- 1.73337 1.73673 1.73993 1.74115 1.74241 Alpha virt. eigenvalues -- 1.74562 1.74991 1.75231 1.75371 1.75705 Alpha virt. eigenvalues -- 1.76108 1.76405 1.76613 1.77067 1.77434 Alpha virt. eigenvalues -- 1.77840 1.77866 1.78203 1.78763 1.79017 Alpha virt. eigenvalues -- 1.79055 1.79416 1.79643 1.80022 1.80359 Alpha virt. eigenvalues -- 1.80444 1.80764 1.81208 1.82066 1.82109 Alpha virt. eigenvalues -- 1.82683 1.83099 1.83387 1.84122 1.84205 Alpha virt. eigenvalues -- 1.84509 1.84913 1.85068 1.85296 1.85542 Alpha virt. eigenvalues -- 1.85951 1.86115 1.86782 1.87042 1.87222 Alpha virt. eigenvalues -- 1.87585 1.88214 1.88328 1.88604 1.88894 Alpha virt. eigenvalues -- 1.89073 1.89444 1.89923 1.90230 1.90480 Alpha virt. eigenvalues -- 1.90877 1.91084 1.91596 1.91875 1.92017 Alpha virt. eigenvalues -- 1.92225 1.92925 1.93308 1.93870 1.94018 Alpha virt. eigenvalues -- 1.94166 1.94895 1.95358 1.95757 1.96000 Alpha virt. eigenvalues -- 1.96210 1.96447 1.96833 1.97010 1.97502 Alpha virt. eigenvalues -- 1.98320 1.98660 1.99366 1.99896 2.00281 Alpha virt. eigenvalues -- 2.00841 2.01133 2.01345 2.02160 2.02335 Alpha virt. eigenvalues -- 2.02697 2.03579 2.03975 2.04394 2.04832 Alpha virt. eigenvalues -- 2.05154 2.05422 2.06094 2.06371 2.06838 Alpha virt. eigenvalues -- 2.07076 2.07906 2.08535 2.08810 2.09515 Alpha virt. eigenvalues -- 2.09705 2.10190 2.10726 2.11182 2.11883 Alpha virt. eigenvalues -- 2.12236 2.12591 2.13154 2.13414 2.13880 Alpha virt. eigenvalues -- 2.14432 2.14740 2.15414 2.16428 2.16622 Alpha virt. eigenvalues -- 2.16971 2.17579 2.18105 2.18491 2.18607 Alpha virt. eigenvalues -- 2.19807 2.20055 2.20560 2.21571 2.21871 Alpha virt. eigenvalues -- 2.22122 2.23182 2.23468 2.23961 2.24187 Alpha virt. eigenvalues -- 2.24549 2.24953 2.25408 2.25929 2.26106 Alpha virt. eigenvalues -- 2.26499 2.27359 2.27500 2.28220 2.28740 Alpha virt. eigenvalues -- 2.29518 2.29993 2.30501 2.31201 2.31290 Alpha virt. eigenvalues -- 2.31811 2.32143 2.32902 2.33664 2.33862 Alpha virt. eigenvalues -- 2.34054 2.34480 2.34690 2.35503 2.35816 Alpha virt. eigenvalues -- 2.36645 2.36772 2.37476 2.37593 2.38116 Alpha virt. eigenvalues -- 2.38264 2.38828 2.39799 2.40057 2.40532 Alpha virt. eigenvalues -- 2.41139 2.41232 2.41565 2.41837 2.42792 Alpha virt. eigenvalues -- 2.43076 2.43322 2.43845 2.44596 2.45346 Alpha virt. eigenvalues -- 2.45556 2.45664 2.46222 2.46718 2.47324 Alpha virt. eigenvalues -- 2.48911 2.49188 2.50956 2.51298 2.52181 Alpha virt. eigenvalues -- 2.53138 2.53505 2.53933 2.55415 2.56104 Alpha virt. eigenvalues -- 2.57478 2.57956 2.58622 2.59231 2.59485 Alpha virt. eigenvalues -- 2.60581 2.60650 2.61412 2.62310 2.63172 Alpha virt. eigenvalues -- 2.63682 2.64007 2.64420 2.64998 2.65610 Alpha virt. eigenvalues -- 2.66044 2.66528 2.67257 2.67603 2.68046 Alpha virt. eigenvalues -- 2.68477 2.68881 2.69287 2.69700 2.70224 Alpha virt. eigenvalues -- 2.70623 2.70758 2.71610 2.72468 2.72620 Alpha virt. eigenvalues -- 2.73509 2.74043 2.74468 2.75014 2.75447 Alpha virt. eigenvalues -- 2.76009 2.76207 2.77018 2.77535 2.77842 Alpha virt. eigenvalues -- 2.78674 2.80046 2.80627 2.80716 2.81023 Alpha virt. eigenvalues -- 2.81551 2.81617 2.82012 2.82570 2.82898 Alpha virt. eigenvalues -- 2.83401 2.83885 2.84135 2.84783 2.85029 Alpha virt. eigenvalues -- 2.85352 2.85801 2.86115 2.86834 2.87203 Alpha virt. eigenvalues -- 2.87593 2.87989 2.88397 2.88551 2.89235 Alpha virt. eigenvalues -- 2.90034 2.90154 2.90458 2.90652 2.90933 Alpha virt. eigenvalues -- 2.91234 2.91633 2.91995 2.92166 2.92254 Alpha virt. eigenvalues -- 2.92727 2.93038 2.93838 2.94081 2.94194 Alpha virt. eigenvalues -- 2.94690 2.95000 2.95433 2.95755 2.95838 Alpha virt. eigenvalues -- 2.96082 2.96394 2.96714 2.97015 2.97895 Alpha virt. eigenvalues -- 2.98024 2.98214 2.98720 2.98734 2.99573 Alpha virt. eigenvalues -- 2.99692 3.00248 3.00724 3.01171 3.01391 Alpha virt. eigenvalues -- 3.01687 3.01847 3.02111 3.02371 3.02571 Alpha virt. eigenvalues -- 3.03275 3.03684 3.03736 3.04210 3.04482 Alpha virt. eigenvalues -- 3.05024 3.05071 3.05508 3.05800 3.06476 Alpha virt. eigenvalues -- 3.07124 3.07409 3.07817 3.08665 3.09011 Alpha virt. eigenvalues -- 3.09137 3.09639 3.10063 3.10524 3.10666 Alpha virt. eigenvalues -- 3.11245 3.11745 3.11791 3.12520 3.12737 Alpha virt. eigenvalues -- 3.13018 3.13784 3.14244 3.14565 3.14973 Alpha virt. eigenvalues -- 3.14991 3.15530 3.15649 3.16051 3.16514 Alpha virt. eigenvalues -- 3.17043 3.17225 3.17546 3.18042 3.18203 Alpha virt. eigenvalues -- 3.18500 3.18917 3.19513 3.19620 3.19877 Alpha virt. eigenvalues -- 3.20322 3.20891 3.21712 3.21847 3.22159 Alpha virt. eigenvalues -- 3.22477 3.22735 3.23456 3.23630 3.23920 Alpha virt. eigenvalues -- 3.24374 3.24390 3.25090 3.25339 3.25889 Alpha virt. eigenvalues -- 3.26224 3.26643 3.26892 3.27451 3.27711 Alpha virt. eigenvalues -- 3.28156 3.28343 3.28533 3.29075 3.29315 Alpha virt. eigenvalues -- 3.29644 3.30381 3.30545 3.31025 3.31231 Alpha virt. eigenvalues -- 3.31729 3.31824 3.32488 3.32816 3.33203 Alpha virt. eigenvalues -- 3.33266 3.33367 3.33989 3.34244 3.34755 Alpha virt. eigenvalues -- 3.34920 3.35506 3.35663 3.35932 3.36112 Alpha virt. eigenvalues -- 3.36562 3.36750 3.37093 3.37668 3.38241 Alpha virt. eigenvalues -- 3.38553 3.38686 3.39373 3.40033 3.40275 Alpha virt. eigenvalues -- 3.40407 3.41111 3.41177 3.41526 3.41953 Alpha virt. eigenvalues -- 3.42152 3.42595 3.42976 3.43314 3.43551 Alpha virt. eigenvalues -- 3.43958 3.44197 3.44529 3.44771 3.45172 Alpha virt. eigenvalues -- 3.45541 3.45830 3.46134 3.46180 3.46701 Alpha virt. eigenvalues -- 3.46950 3.47562 3.47659 3.47959 3.48479 Alpha virt. eigenvalues -- 3.48549 3.49201 3.49457 3.49868 3.50090 Alpha virt. eigenvalues -- 3.50461 3.50784 3.51192 3.51597 3.51875 Alpha virt. eigenvalues -- 3.52223 3.52440 3.52854 3.53390 3.53643 Alpha virt. eigenvalues -- 3.53963 3.54882 3.55106 3.55623 3.56131 Alpha virt. eigenvalues -- 3.56310 3.56599 3.56758 3.56999 3.57330 Alpha virt. eigenvalues -- 3.57550 3.57690 3.57957 3.58322 3.58877 Alpha virt. eigenvalues -- 3.59687 3.59789 3.60344 3.60590 3.60879 Alpha virt. eigenvalues -- 3.61370 3.61537 3.61971 3.62515 3.62739 Alpha virt. eigenvalues -- 3.62968 3.63492 3.64106 3.64599 3.65617 Alpha virt. eigenvalues -- 3.65907 3.66340 3.66685 3.67655 3.67850 Alpha virt. eigenvalues -- 3.68259 3.68755 3.69153 3.69350 3.69593 Alpha virt. eigenvalues -- 3.69917 3.70164 3.70912 3.71306 3.72039 Alpha virt. eigenvalues -- 3.72191 3.72489 3.72834 3.73272 3.73584 Alpha virt. eigenvalues -- 3.73753 3.74112 3.74456 3.75085 3.75410 Alpha virt. eigenvalues -- 3.75543 3.75826 3.76400 3.76609 3.77636 Alpha virt. eigenvalues -- 3.77732 3.78359 3.78445 3.78608 3.79064 Alpha virt. eigenvalues -- 3.79264 3.80146 3.80622 3.81363 3.81647 Alpha virt. eigenvalues -- 3.82468 3.82851 3.83088 3.83264 3.83764 Alpha virt. eigenvalues -- 3.84128 3.84695 3.85052 3.85218 3.85646 Alpha virt. eigenvalues -- 3.85915 3.86019 3.86564 3.86714 3.87172 Alpha virt. eigenvalues -- 3.87520 3.87778 3.87962 3.88067 3.88248 Alpha virt. eigenvalues -- 3.88640 3.88922 3.88993 3.89239 3.89309 Alpha virt. eigenvalues -- 3.89804 3.90475 3.90907 3.91300 3.91598 Alpha virt. eigenvalues -- 3.91829 3.92081 3.92161 3.92756 3.92943 Alpha virt. eigenvalues -- 3.94093 3.94367 3.94648 3.95204 3.95859 Alpha virt. eigenvalues -- 3.96202 3.96435 3.97337 3.97572 3.97946 Alpha virt. eigenvalues -- 3.98449 3.98636 3.98891 3.99045 3.99516 Alpha virt. eigenvalues -- 3.99858 4.00140 4.00800 4.01410 4.01506 Alpha virt. eigenvalues -- 4.01747 4.02255 4.02651 4.02784 4.03291 Alpha virt. eigenvalues -- 4.03915 4.04377 4.04610 4.04925 4.05147 Alpha virt. eigenvalues -- 4.05711 4.05760 4.06382 4.06548 4.06816 Alpha virt. eigenvalues -- 4.07051 4.07457 4.07754 4.07941 4.08341 Alpha virt. eigenvalues -- 4.08919 4.09378 4.09548 4.09886 4.10831 Alpha virt. eigenvalues -- 4.10973 4.12611 4.12869 4.13564 4.13681 Alpha virt. eigenvalues -- 4.14514 4.15118 4.15220 4.16262 4.17025 Alpha virt. eigenvalues -- 4.19718 4.21488 4.22799 4.23200 4.23602 Alpha virt. eigenvalues -- 4.24108 4.24911 4.25238 4.25760 4.26462 Alpha virt. eigenvalues -- 4.26686 4.27143 4.27702 4.28257 4.28620 Alpha virt. eigenvalues -- 4.29130 4.29568 4.29833 4.30385 4.30560 Alpha virt. eigenvalues -- 4.30940 4.31164 4.31768 4.32372 4.32870 Alpha virt. eigenvalues -- 4.33048 4.33592 4.34030 4.34366 4.34736 Alpha virt. eigenvalues -- 4.35289 4.35570 4.35676 4.35923 4.36231 Alpha virt. eigenvalues -- 4.36848 4.37157 4.37467 4.37830 4.38119 Alpha virt. eigenvalues -- 4.38364 4.38592 4.38955 4.39276 4.40136 Alpha virt. eigenvalues -- 4.40657 4.40871 4.40942 4.41483 4.42074 Alpha virt. eigenvalues -- 4.42258 4.42522 4.42702 4.43061 4.43533 Alpha virt. eigenvalues -- 4.43867 4.44158 4.45282 4.45949 4.46093 Alpha virt. eigenvalues -- 4.46291 4.46345 4.46992 4.47618 4.47812 Alpha virt. eigenvalues -- 4.48073 4.48365 4.48767 4.49329 4.49843 Alpha virt. eigenvalues -- 4.50171 4.50319 4.50564 4.51288 4.51395 Alpha virt. eigenvalues -- 4.51479 4.51856 4.52322 4.52545 4.52763 Alpha virt. eigenvalues -- 4.53046 4.54150 4.54258 4.54748 4.55026 Alpha virt. eigenvalues -- 4.55181 4.55354 4.55410 4.55469 4.55738 Alpha virt. eigenvalues -- 4.56324 4.56392 4.56626 4.57011 4.57192 Alpha virt. eigenvalues -- 4.57224 4.57624 4.57682 4.58301 4.59170 Alpha virt. eigenvalues -- 4.59209 4.59289 4.59866 4.60040 4.60419 Alpha virt. eigenvalues -- 4.60608 4.61082 4.61138 4.61497 4.61896 Alpha virt. eigenvalues -- 4.62009 4.62213 4.63050 4.63260 4.63647 Alpha virt. eigenvalues -- 4.64288 4.64486 4.64914 4.65486 4.65724 Alpha virt. eigenvalues -- 4.65950 4.66342 4.66442 4.66550 4.67240 Alpha virt. eigenvalues -- 4.67648 4.68183 4.68640 4.68941 4.69758 Alpha virt. eigenvalues -- 4.70195 4.70353 4.70557 4.71008 4.71414 Alpha virt. eigenvalues -- 4.71954 4.72061 4.72635 4.72785 4.73122 Alpha virt. eigenvalues -- 4.73879 4.74096 4.74580 4.74904 4.75273 Alpha virt. eigenvalues -- 4.75460 4.75925 4.76628 4.77384 4.77744 Alpha virt. eigenvalues -- 4.77972 4.78386 4.78910 4.79495 4.79900 Alpha virt. eigenvalues -- 4.80413 4.81251 4.82078 4.82769 4.82911 Alpha virt. eigenvalues -- 4.83305 4.83476 4.83760 4.84280 4.84557 Alpha virt. eigenvalues -- 4.85216 4.86266 4.86466 4.87075 4.87649 Alpha virt. eigenvalues -- 4.88450 4.88791 4.89132 4.89514 4.89743 Alpha virt. eigenvalues -- 4.90100 4.90823 4.91811 4.91964 4.93738 Alpha virt. eigenvalues -- 4.94043 4.95479 4.95727 4.96482 4.96841 Alpha virt. eigenvalues -- 4.97505 4.97932 4.98308 4.98691 4.99187 Alpha virt. eigenvalues -- 5.00112 5.00897 5.01723 5.02126 5.02350 Alpha virt. eigenvalues -- 5.03354 5.03909 5.03971 5.04518 5.04789 Alpha virt. eigenvalues -- 5.05038 5.05263 5.05382 5.05947 5.06242 Alpha virt. eigenvalues -- 5.06595 5.07449 5.07504 5.07908 5.08774 Alpha virt. eigenvalues -- 5.09007 5.09159 5.09464 5.09784 5.09908 Alpha virt. eigenvalues -- 5.10587 5.10796 5.11210 5.11707 5.11976 Alpha virt. eigenvalues -- 5.12046 5.12574 5.12814 5.13384 5.13721 Alpha virt. eigenvalues -- 5.13971 5.14562 5.14889 5.15404 5.15788 Alpha virt. eigenvalues -- 5.15941 5.17014 5.17191 5.17444 5.17801 Alpha virt. eigenvalues -- 5.18167 5.18839 5.19029 5.19239 5.19339 Alpha virt. eigenvalues -- 5.19795 5.20082 5.20783 5.21147 5.21551 Alpha virt. eigenvalues -- 5.21981 5.22146 5.22338 5.23047 5.23174 Alpha virt. eigenvalues -- 5.23647 5.23752 5.24059 5.24174 5.24382 Alpha virt. eigenvalues -- 5.24658 5.24904 5.25424 5.25537 5.26073 Alpha virt. eigenvalues -- 5.26272 5.26580 5.26991 5.27179 5.27213 Alpha virt. eigenvalues -- 5.27544 5.27923 5.28216 5.28304 5.28769 Alpha virt. eigenvalues -- 5.29002 5.29479 5.29778 5.30178 5.31163 Alpha virt. eigenvalues -- 5.31330 5.31450 5.31799 5.32040 5.32328 Alpha virt. eigenvalues -- 5.32703 5.33267 5.34159 5.34836 5.35074 Alpha virt. eigenvalues -- 5.36324 5.36884 5.37764 5.38769 5.47845 Alpha virt. eigenvalues -- 5.48152 5.48399 5.48549 5.48812 5.48949 Alpha virt. eigenvalues -- 5.49596 5.49836 5.50161 5.50606 5.50774 Alpha virt. eigenvalues -- 5.51161 5.52180 5.53591 5.54531 5.54937 Alpha virt. eigenvalues -- 5.55453 5.56019 5.56211 5.59629 5.61220 Alpha virt. eigenvalues -- 5.61725 5.62214 5.62809 5.62933 5.63068 Alpha virt. eigenvalues -- 5.63838 5.64045 5.64204 5.64829 5.65041 Alpha virt. eigenvalues -- 5.65121 5.65442 5.65651 5.65811 5.66687 Alpha virt. eigenvalues -- 5.67379 5.67618 5.67767 5.68379 5.68849 Alpha virt. eigenvalues -- 5.69443 5.69472 5.69832 5.70504 5.71128 Alpha virt. eigenvalues -- 5.71463 5.72039 5.72278 5.72895 5.73222 Alpha virt. eigenvalues -- 5.73589 5.73912 5.74096 5.74286 5.74665 Alpha virt. eigenvalues -- 5.74906 5.75280 5.75460 5.75845 5.76605 Alpha virt. eigenvalues -- 5.76716 5.77016 5.77473 5.78039 5.78051 Alpha virt. eigenvalues -- 5.78428 5.78596 5.79257 5.79552 5.79876 Alpha virt. eigenvalues -- 5.79984 5.80604 5.80713 5.81148 5.81621 Alpha virt. eigenvalues -- 5.81876 5.82641 5.82873 5.83216 5.83778 Alpha virt. eigenvalues -- 5.84246 5.84432 5.85135 5.85526 5.85741 Alpha virt. eigenvalues -- 5.86144 5.86404 5.86699 5.86915 5.87274 Alpha virt. eigenvalues -- 5.87794 5.88831 5.88934 5.89605 5.89935 Alpha virt. eigenvalues -- 5.90526 5.90866 5.91711 5.91891 5.92336 Alpha virt. eigenvalues -- 5.92848 5.93357 5.93678 5.93805 5.94294 Alpha virt. eigenvalues -- 5.94923 5.95183 5.96309 5.96472 5.97289 Alpha virt. eigenvalues -- 5.97895 5.98129 5.98438 5.99110 5.99764 Alpha virt. eigenvalues -- 5.99916 6.00619 6.01054 6.01793 6.02113 Alpha virt. eigenvalues -- 6.02838 6.03576 6.03797 6.04523 6.04785 Alpha virt. eigenvalues -- 6.05754 6.06422 6.07744 6.07974 6.08364 Alpha virt. eigenvalues -- 6.08483 6.08964 6.09689 6.10505 6.10585 Alpha virt. eigenvalues -- 6.11544 6.12026 6.12430 6.13491 6.13517 Alpha virt. eigenvalues -- 6.14001 6.14357 6.14994 6.15183 6.15796 Alpha virt. eigenvalues -- 6.16984 6.17697 6.17841 6.18495 6.19131 Alpha virt. eigenvalues -- 6.19741 6.20264 6.20627 6.21514 6.21864 Alpha virt. eigenvalues -- 6.22469 6.22740 6.23091 6.23438 6.23796 Alpha virt. eigenvalues -- 6.25105 6.25299 6.26017 6.26765 6.27720 Alpha virt. eigenvalues -- 6.29844 6.31545 6.32699 6.33863 6.39156 Alpha virt. eigenvalues -- 6.39393 6.40422 6.41712 6.69595 6.70020 Alpha virt. eigenvalues -- 6.70462 6.71248 6.93198 6.94177 6.96371 Alpha virt. eigenvalues -- 6.97006 6.99156 7.00413 7.00866 7.00895 Alpha virt. eigenvalues -- 7.02188 7.03694 7.04501 7.05176 7.07933 Alpha virt. eigenvalues -- 7.08481 7.09926 7.10928 7.11924 7.12490 Alpha virt. eigenvalues -- 7.13191 7.14908 7.15627 7.18693 7.18973 Alpha virt. eigenvalues -- 7.20260 7.22159 7.22699 7.25337 8.35332 Alpha virt. eigenvalues -- 8.35526 8.36828 8.37142 8.61929 8.78304 Alpha virt. eigenvalues -- 9.14153 9.25283 9.29163 9.33276 9.33503 Alpha virt. eigenvalues -- 9.35083 9.37079 9.46477 9.47887 9.64770 Alpha virt. eigenvalues -- 9.65083 9.69822 9.73709 9.78289 9.79702 Alpha virt. eigenvalues -- 17.18072 17.20497 19.24319 19.34887 19.51655 Alpha virt. eigenvalues -- 19.59959 19.61083 23.08271 23.08966 23.18014 Alpha virt. eigenvalues -- 23.18904 23.19932 23.21248 23.85917 23.86190 Alpha virt. eigenvalues -- 23.87482 23.88528 23.89809 23.90057 23.90952 Alpha virt. eigenvalues -- 23.92949 23.93871 23.94942 23.95711 23.99009 Alpha virt. eigenvalues -- 24.06254 24.06372 24.07640 24.08571 24.09635 Alpha virt. eigenvalues -- 24.10377 32.94677 33.13326 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ti 0.520470 2 S -0.398932 3 S -0.048966 4 S -0.136491 5 S -0.047600 6 S -0.389336 7 P -0.405305 8 P -0.409132 9 N -0.144223 10 N -0.139049 11 C 0.627946 12 C -0.336571 13 H 0.095243 14 H 0.018990 15 H 0.075605 16 C -0.384270 17 H 0.104487 18 H 0.083547 19 H 0.079355 20 C -0.318268 21 H 0.104256 22 H 0.068223 23 H 0.051931 24 C 0.644811 25 C -0.166624 26 H 0.091074 27 H -0.162846 28 H 0.080008 29 C -0.238863 30 H 0.085678 31 H 0.100942 32 H -0.054720 33 C -0.403460 34 H 0.114800 35 H 0.082744 36 H 0.075923 37 C 0.643214 38 C -0.387419 39 H 0.104066 40 H 0.081004 41 H 0.081051 42 C -0.294126 43 H 0.098056 44 H 0.069470 45 H 0.039925 46 C -0.388902 47 H 0.101928 48 H 0.051876 49 H 0.075459 50 C 0.668561 51 C -0.248799 52 H 0.113452 53 H -0.036896 54 H 0.082098 55 C -0.396677 56 H 0.108520 57 H 0.075840 58 H 0.080242 59 C -0.336540 60 H 0.093807 61 H 0.078317 62 H 0.032789 63 C 0.659121 64 C -0.383728 65 H 0.106226 66 H 0.080718 67 H 0.082094 68 C -0.373756 69 H 0.102329 70 H 0.068865 71 H 0.100015 72 C -0.203287 73 H 0.106384 74 H 0.082289 75 H -0.178155 76 C 0.579449 77 C -0.311415 78 H 0.107762 79 H 0.040502 80 H 0.093372 81 C -0.410748 82 H 0.115433 83 H 0.078248 84 H 0.082974 85 C -0.334957 86 H 0.093391 87 H 0.075142 88 H 0.030041 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ti 0.520470 2 S -0.398932 3 S -0.048966 4 S -0.136491 5 S -0.047600 6 S -0.389336 7 P -0.405305 8 P -0.409132 9 N -0.144223 10 N -0.139049 11 C 0.627946 12 C -0.146734 16 C -0.116881 20 C -0.093858 24 C 0.644811 25 C -0.158388 29 C -0.106964 33 C -0.129992 37 C 0.643214 38 C -0.121297 42 C -0.086676 46 C -0.159639 50 C 0.668561 51 C -0.090145 55 C -0.132074 59 C -0.131627 63 C 0.659121 64 C -0.114691 68 C -0.102548 72 C -0.192770 76 C 0.579449 77 C -0.069778 81 C -0.134093 85 C -0.136382 APT charges: 1 1 Ti 3.204272 2 S -0.624895 3 S 0.036098 4 S -0.254780 5 S 0.039529 6 S -0.623179 7 P 2.489598 8 P 2.473735 9 N -2.443821 10 N -2.426495 11 C -0.223698 12 C 0.084474 13 H -0.067225 14 H -0.018313 15 H -0.029959 16 C 0.102788 17 H -0.080936 18 H -0.016542 19 H -0.028622 20 C 0.056481 21 H -0.073212 22 H -0.009236 23 H 0.006036 24 C -0.257152 25 C 0.074147 26 H -0.064707 27 H -0.006903 28 H -0.033775 29 C 0.057797 30 H -0.066626 31 H -0.023392 32 H 0.003998 33 C 0.114322 34 H -0.082843 35 H -0.020017 36 H -0.028806 37 C -0.248475 38 C 0.109318 39 H -0.082584 40 H -0.020599 41 H -0.028910 42 C 0.059486 43 H -0.078797 44 H 0.002526 45 H 0.003952 46 C 0.083167 47 H -0.064570 48 H -0.015023 49 H -0.032920 50 C -0.244866 51 C 0.061287 52 H -0.072103 53 H -0.000695 54 H -0.010789 55 C 0.107247 56 H -0.080623 57 H -0.029286 58 H -0.018136 59 C 0.079589 60 H -0.063210 61 H -0.030929 62 H -0.010013 63 C -0.229276 64 C 0.106854 65 H -0.081041 66 H -0.030566 67 H -0.020407 68 C 0.060361 69 H -0.072803 70 H 0.000928 71 H -0.009306 72 C 0.080071 73 H -0.067429 74 H -0.031710 75 H -0.005903 76 C -0.251086 77 C 0.063317 78 H -0.071210 79 H 0.032255 80 H -0.032229 81 C 0.108225 82 H -0.084547 83 H -0.029080 84 H -0.017336 85 C 0.082839 86 H -0.067623 87 H -0.032806 88 H -0.012674 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ti 3.204272 2 S -0.624895 3 S 0.036098 4 S -0.254780 5 S 0.039529 6 S -0.623179 7 P 2.489598 8 P 2.473735 9 N -2.443821 10 N -2.426495 11 C -0.223698 12 C -0.031023 16 C -0.023313 20 C -0.019931 24 C -0.257152 25 C -0.031238 29 C -0.028224 33 C -0.017343 37 C -0.248475 38 C -0.022776 42 C -0.012834 46 C -0.029347 50 C -0.244866 51 C -0.022301 55 C -0.020797 59 C -0.024563 63 C -0.229276 64 C -0.025161 68 C -0.020819 72 C -0.024971 76 C -0.251086 77 C -0.007867 81 C -0.022738 85 C -0.030264 Electronic spatial extent (au): = 20572.0387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1176 Y= -10.9099 Z= 0.2138 Tot= 10.9126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -237.9665 YY= -292.8390 ZZ= -292.8353 XY= 0.2585 XZ= -0.6122 YZ= 0.0333 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.5804 YY= -18.2920 ZZ= -18.2884 XY= 0.2585 XZ= -0.6122 YZ= 0.0333 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0536 YYY= -79.6299 ZZZ= 10.3860 XYY= -3.6602 XXY= -38.9978 XXZ= -1.6973 XZZ= 4.4703 YZZ= -47.2062 YYZ= -5.8640 XYZ= 3.1092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14993.7401 YYYY= -8916.3492 ZZZZ= -4706.9182 XXXY= -16.2165 XXXZ= -6.4129 YYYX= -0.3876 YYYZ= 26.1692 ZZZX= -0.5068 ZZZY= -13.0726 XXYY= -4014.3005 XXZZ= -3282.2931 YYZZ= -2297.9774 XXYZ= -25.0901 YYXZ= 16.5672 ZZXY= 21.1335 N-N= 6.856512711267D+03 E-N=-2.451817524744D+04 KE= 4.562331034940D+03 Exact polarizability: 768.632 -0.575 751.942 6.704 -0.357 693.760 Approx polarizability: 943.531 0.645 935.794 9.828 -0.470 885.273 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 263901 NPrTT= 697828 LenC2= 204659 LenP2D= 378963. 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. Full mass-weighted force constant matrix: Low frequencies --- -9.7575 -7.1555 -5.1095 -0.0029 -0.0009 0.0015 Low frequencies --- 28.8874 35.5595 46.9768 Diagonal vibrational polarizability: 175.1938716 157.3984118 98.8490009 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 -- 28.7511 35.3887 46.8977 Red. masses -- 3.9744 3.9242 5.0390 Frc consts -- 0.0019 0.0029 0.0065 IR Inten -- 0.5144 0.0096 0.5505 Atom AN X Y Z X Y Z X Y Z 1 22 0.00 -0.00 0.02 0.00 0.01 0.01 -0.03 0.02 0.03 2 16 -0.02 0.04 0.04 0.08 -0.02 0.00 0.06 -0.03 0.02 3 16 -0.02 0.01 0.08 0.03 -0.02 -0.06 0.11 0.07 -0.03 4 16 -0.01 -0.01 0.09 -0.02 -0.00 -0.02 0.17 0.01 -0.03 5 16 0.00 -0.03 0.05 -0.04 0.02 0.03 0.04 -0.03 0.05 6 16 0.01 -0.05 0.04 -0.07 0.02 -0.00 -0.06 0.06 0.01 7 15 0.00 0.00 -0.02 -0.00 0.01 0.01 -0.04 -0.00 0.01 8 15 0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.02 0.00 0.00 9 7 0.01 0.00 -0.00 0.01 0.02 0.06 -0.05 -0.03 0.05 10 7 0.01 -0.01 -0.00 0.00 -0.00 -0.03 -0.06 0.07 0.02 11 6 0.05 0.03 -0.03 0.01 -0.08 -0.01 0.01 0.01 -0.01 12 6 0.07 0.03 -0.06 0.04 -0.11 0.05 0.01 0.02 -0.03 13 1 0.09 0.05 -0.07 0.05 -0.16 0.04 0.03 0.03 -0.03 14 1 0.07 0.04 -0.06 0.05 -0.10 0.09 0.00 0.01 -0.02 15 1 0.06 0.02 -0.09 0.04 -0.10 0.05 -0.00 0.02 -0.05 16 6 0.05 0.03 -0.04 -0.00 -0.11 -0.07 0.03 0.03 -0.03 17 1 0.08 0.05 -0.06 0.01 -0.16 -0.07 0.06 0.04 -0.04 18 1 0.03 0.02 -0.07 -0.01 -0.09 -0.07 0.01 0.03 -0.06 19 1 0.05 0.03 -0.02 -0.02 -0.09 -0.11 0.04 0.02 -0.01 20 6 0.07 0.04 0.01 0.02 -0.10 -0.01 0.04 0.00 0.03 21 1 0.10 0.06 -0.00 0.03 -0.16 -0.02 0.07 0.00 0.02 22 1 0.07 0.04 0.04 -0.01 -0.08 -0.05 0.04 0.00 0.04 23 1 0.07 0.04 0.01 0.03 -0.08 0.03 0.03 0.00 0.05 24 6 -0.02 -0.01 0.02 -0.03 0.05 -0.06 -0.03 -0.01 0.02 25 6 0.00 0.01 0.05 -0.03 0.01 -0.09 0.00 -0.02 0.04 26 1 -0.02 0.00 0.08 -0.05 0.04 -0.12 0.00 -0.02 0.06 27 1 0.02 0.02 0.07 -0.01 0.01 -0.05 0.01 -0.02 0.06 28 1 0.02 0.02 0.04 -0.02 -0.04 -0.12 0.03 -0.00 0.03 29 6 -0.05 -0.03 0.04 -0.05 0.11 -0.04 -0.05 -0.03 0.03 30 1 -0.06 -0.03 0.06 -0.04 0.12 -0.09 -0.09 -0.02 0.08 31 1 -0.07 -0.05 0.02 -0.06 0.17 -0.03 -0.04 -0.09 0.01 32 1 -0.04 -0.02 0.04 -0.05 0.09 0.01 -0.01 0.01 0.01 33 6 -0.03 -0.02 -0.00 -0.05 0.05 -0.12 -0.03 -0.00 0.00 34 1 -0.05 -0.03 0.03 -0.06 0.07 -0.16 -0.03 -0.00 0.01 35 1 -0.01 -0.01 -0.02 -0.04 0.00 -0.13 -0.01 0.01 -0.01 36 1 -0.06 -0.04 -0.02 -0.05 0.08 -0.10 -0.05 0.00 -0.01 37 6 -0.02 -0.01 -0.07 0.00 0.03 0.04 -0.08 0.01 -0.03 38 6 -0.02 -0.01 -0.10 -0.00 0.01 0.01 -0.07 0.02 -0.07 39 1 -0.04 -0.02 -0.13 -0.00 0.03 0.03 -0.10 0.01 -0.10 40 1 -0.03 -0.01 -0.10 -0.02 0.01 -0.04 -0.06 0.02 -0.06 41 1 0.01 -0.00 -0.12 0.01 -0.04 0.02 -0.04 0.04 -0.09 42 6 -0.01 -0.01 -0.08 0.02 0.02 0.11 -0.07 0.01 -0.03 43 1 -0.04 -0.01 -0.12 0.03 0.04 0.14 -0.09 0.00 -0.06 44 1 0.05 0.00 -0.09 0.01 -0.03 0.12 -0.04 0.01 -0.04 45 1 -0.02 -0.01 -0.03 0.03 0.05 0.11 -0.08 0.00 -0.00 46 6 -0.07 -0.03 -0.05 -0.01 0.10 0.04 -0.12 -0.01 -0.02 47 1 -0.09 -0.04 -0.08 -0.00 0.12 0.07 -0.16 0.01 -0.04 48 1 -0.07 -0.03 -0.02 -0.00 0.12 0.05 -0.13 -0.04 0.01 49 1 -0.08 -0.04 -0.05 -0.02 0.12 -0.01 -0.11 -0.00 -0.02 50 6 -0.04 0.05 0.01 0.02 0.05 0.03 0.01 -0.03 -0.01 51 6 -0.05 0.07 0.08 0.03 0.07 0.05 0.02 0.01 -0.02 52 1 -0.10 0.08 0.08 0.03 0.10 0.06 0.05 0.05 -0.00 53 1 -0.06 0.07 0.10 0.02 0.08 0.02 0.02 0.01 -0.06 54 1 -0.02 0.06 0.10 0.04 0.06 0.07 0.02 -0.02 0.01 55 6 -0.05 0.05 0.01 0.03 0.05 0.08 0.04 -0.06 -0.03 56 1 -0.09 0.09 0.02 0.04 0.09 0.09 0.06 -0.09 -0.03 57 1 -0.03 0.03 0.05 0.03 0.03 0.11 0.07 -0.04 -0.04 58 1 -0.04 0.05 -0.05 0.03 0.03 0.07 0.03 -0.10 -0.01 59 6 -0.09 0.09 -0.04 0.02 0.09 -0.00 -0.03 -0.05 0.00 60 1 -0.12 0.12 -0.01 0.03 0.12 0.02 -0.02 -0.06 -0.00 61 1 -0.09 0.08 -0.08 0.02 0.08 -0.01 -0.03 -0.07 0.00 62 1 -0.09 0.09 -0.04 0.01 0.09 -0.03 -0.04 -0.03 0.02 63 6 0.04 -0.04 0.01 -0.01 -0.05 0.04 0.05 0.02 -0.01 64 6 0.05 -0.06 -0.01 -0.00 -0.08 0.08 0.08 -0.04 -0.04 65 1 0.07 -0.08 0.02 -0.00 -0.10 0.10 0.12 -0.03 -0.05 66 1 0.06 -0.07 -0.05 -0.02 -0.10 0.06 0.04 -0.07 -0.03 67 1 0.02 -0.03 -0.01 0.01 -0.06 0.09 0.09 -0.08 -0.05 68 6 0.06 -0.08 0.00 -0.03 -0.09 0.01 0.04 0.06 0.00 69 1 0.15 -0.13 0.05 0.04 -0.13 0.06 0.05 0.08 -0.01 70 1 0.03 -0.00 0.03 -0.07 0.01 -0.00 0.03 0.07 0.01 71 1 0.02 -0.15 -0.08 -0.10 -0.17 -0.06 0.02 0.06 0.02 72 6 0.03 -0.03 0.08 0.01 -0.03 0.07 0.09 0.06 -0.01 73 1 0.06 -0.07 0.11 -0.00 -0.07 0.10 0.17 0.09 -0.02 74 1 0.02 0.00 0.10 0.04 0.01 0.11 0.09 0.01 -0.05 75 1 0.02 -0.01 0.09 0.01 -0.00 0.03 0.06 0.11 0.05 76 6 0.01 0.01 -0.09 0.00 -0.01 -0.03 -0.08 -0.06 -0.00 77 6 -0.01 0.02 -0.10 -0.00 0.02 -0.08 -0.12 -0.03 -0.03 78 1 0.09 0.05 -0.20 -0.03 -0.00 -0.09 -0.33 -0.13 0.08 79 1 0.01 -0.05 0.03 -0.01 0.04 -0.11 -0.17 0.13 -0.23 80 1 -0.16 0.06 -0.13 0.02 0.05 -0.06 0.09 -0.08 0.02 81 6 -0.00 0.02 -0.14 0.01 -0.01 -0.01 -0.05 -0.13 0.01 82 1 0.01 0.03 -0.18 -0.00 -0.02 -0.04 -0.09 -0.18 -0.02 83 1 -0.05 0.04 -0.14 0.01 0.04 0.00 -0.03 -0.10 0.02 84 1 0.01 0.02 -0.14 0.01 -0.03 0.03 0.01 -0.16 0.04 85 6 0.08 -0.03 -0.11 -0.00 -0.06 -0.05 -0.11 -0.05 0.00 86 1 0.10 -0.02 -0.16 0.01 -0.05 -0.08 -0.16 -0.10 0.01 87 1 0.09 -0.05 -0.10 -0.02 -0.08 -0.02 -0.05 -0.07 -0.01 88 1 0.10 -0.07 -0.09 -0.00 -0.09 -0.07 -0.13 0.02 0.01 4 5 6 A A A Frequencies -- 49.9952 52.8905 62.0272 Red. masses -- 5.4990 4.9581 5.5122 Frc consts -- 0.0081 0.0082 0.0125 IR Inten -- 1.1147 2.1905 0.3881 Atom AN X Y Z X Y Z X Y Z 1 22 0.01 0.00 0.08 0.01 0.04 -0.00 -0.02 -0.02 0.02 2 16 -0.01 -0.10 0.03 -0.08 0.07 0.01 -0.11 -0.07 -0.01 3 16 -0.04 -0.08 -0.03 -0.06 0.05 0.05 0.01 0.01 0.04 4 16 -0.06 0.01 -0.11 -0.04 0.07 0.00 0.14 -0.03 -0.05 5 16 -0.02 0.09 -0.05 0.03 0.08 -0.05 0.09 -0.07 -0.05 6 16 0.03 0.11 0.03 0.09 0.05 -0.00 0.07 0.01 0.01 7 15 0.01 0.00 0.02 -0.03 -0.03 -0.02 0.00 0.02 -0.03 8 15 0.01 -0.01 0.02 0.03 0.00 0.02 -0.03 -0.01 0.04 9 7 0.02 0.02 0.09 -0.00 0.02 -0.05 -0.02 -0.02 -0.04 10 7 0.03 -0.02 0.11 -0.00 0.06 0.04 -0.03 -0.01 0.08 11 6 0.07 -0.03 -0.00 -0.08 -0.06 -0.00 -0.04 -0.00 -0.02 12 6 0.10 -0.05 0.00 -0.06 -0.07 0.01 -0.10 0.00 0.03 13 1 0.15 -0.07 -0.01 -0.08 -0.08 0.01 -0.12 -0.02 0.03 14 1 0.11 -0.04 0.05 -0.03 -0.05 -0.00 -0.12 -0.02 0.03 15 1 0.09 -0.05 -0.03 -0.04 -0.09 0.03 -0.10 0.05 0.05 16 6 0.06 -0.05 -0.06 -0.11 -0.08 0.02 -0.01 0.02 -0.01 17 1 0.10 -0.08 -0.07 -0.13 -0.09 0.03 -0.05 0.01 0.01 18 1 0.04 -0.05 -0.09 -0.09 -0.11 0.04 0.00 0.06 0.03 19 1 0.04 -0.04 -0.07 -0.13 -0.07 0.01 0.02 0.02 -0.04 20 6 0.09 -0.04 0.03 -0.10 -0.03 -0.03 -0.05 -0.06 -0.06 21 1 0.12 -0.04 0.02 -0.12 -0.02 -0.02 -0.08 -0.08 -0.05 22 1 0.09 -0.04 0.04 -0.11 -0.03 -0.03 -0.03 -0.06 -0.09 23 1 0.09 -0.04 0.06 -0.09 -0.02 -0.05 -0.07 -0.07 -0.05 24 6 -0.04 0.02 0.01 -0.05 -0.02 -0.03 0.06 0.03 -0.07 25 6 -0.02 0.01 0.02 -0.08 -0.00 -0.04 0.06 -0.01 -0.11 26 1 -0.06 0.03 0.01 -0.13 0.02 -0.05 0.10 -0.01 -0.14 27 1 -0.00 0.02 0.06 -0.05 0.03 -0.02 0.04 -0.04 -0.11 28 1 -0.00 -0.01 -0.01 -0.09 -0.04 -0.05 0.05 -0.02 -0.10 29 6 -0.07 0.05 0.03 -0.02 0.00 -0.05 0.09 0.03 -0.09 30 1 -0.10 0.07 0.04 -0.06 0.02 -0.05 0.12 0.03 -0.12 31 1 -0.08 0.05 0.02 0.02 -0.04 -0.04 0.09 0.08 -0.07 32 1 -0.05 0.07 0.06 0.02 0.05 -0.08 0.06 0.00 -0.09 33 6 -0.06 0.01 -0.05 -0.06 -0.06 -0.00 0.10 0.08 -0.05 34 1 -0.09 0.02 -0.06 -0.08 -0.05 -0.01 0.14 0.07 -0.09 35 1 -0.04 -0.02 -0.07 -0.08 -0.07 0.01 0.08 0.08 -0.04 36 1 -0.08 0.01 -0.05 -0.03 -0.07 0.01 0.11 0.11 -0.03 37 6 -0.02 0.00 -0.01 0.02 -0.06 0.01 0.01 0.07 0.02 38 6 -0.01 -0.01 -0.06 0.00 -0.10 0.05 0.02 0.11 0.07 39 1 -0.03 -0.01 -0.08 0.04 -0.12 0.07 0.03 0.14 0.10 40 1 -0.03 -0.01 -0.08 -0.02 -0.11 0.05 0.05 0.12 0.07 41 1 0.02 -0.03 -0.07 -0.01 -0.12 0.06 -0.03 0.11 0.09 42 6 0.00 -0.00 0.02 0.05 -0.06 0.01 -0.05 0.06 0.04 43 1 0.00 0.00 0.02 0.07 -0.08 0.03 -0.01 0.09 0.10 44 1 0.01 -0.02 0.02 0.03 -0.07 0.01 -0.14 0.05 0.05 45 1 0.00 0.01 0.03 0.06 -0.04 -0.01 -0.03 0.04 -0.04 46 6 -0.06 0.03 0.00 0.05 -0.06 0.00 0.07 0.08 0.01 47 1 -0.08 0.03 -0.00 0.09 -0.07 0.02 0.07 0.11 0.04 48 1 -0.07 0.03 0.04 0.06 -0.03 -0.02 0.07 0.06 -0.03 49 1 -0.08 0.03 -0.02 0.04 -0.06 0.01 0.11 0.10 -0.00 50 6 -0.06 -0.06 -0.01 0.04 -0.00 0.02 -0.09 0.00 0.04 51 6 -0.08 -0.09 0.03 0.05 0.05 0.04 -0.10 0.01 0.09 52 1 -0.14 -0.14 0.00 0.07 0.10 0.06 -0.13 -0.01 0.08 53 1 -0.08 -0.09 0.11 0.04 0.06 -0.02 -0.10 0.01 0.13 54 1 -0.05 -0.05 -0.00 0.06 0.01 0.08 -0.06 0.02 0.09 55 6 -0.08 -0.05 -0.09 0.08 -0.04 0.01 -0.09 0.01 0.02 56 1 -0.14 -0.08 -0.10 0.08 -0.04 0.01 -0.13 0.02 0.02 57 1 -0.07 -0.03 -0.11 0.12 -0.03 0.01 -0.08 0.00 0.03 58 1 -0.07 -0.02 -0.13 0.07 -0.08 -0.00 -0.08 0.02 -0.02 59 6 -0.09 -0.09 0.01 -0.01 0.00 0.00 -0.12 0.01 0.03 60 1 -0.14 -0.13 0.00 -0.01 0.02 0.01 -0.16 0.02 0.04 61 1 -0.09 -0.08 -0.02 -0.02 -0.03 -0.02 -0.12 0.02 -0.01 62 1 -0.07 -0.10 0.07 -0.03 0.02 0.01 -0.12 0.01 0.04 63 6 0.04 0.04 -0.02 0.10 -0.00 0.01 0.00 -0.02 0.04 64 6 0.05 0.06 -0.09 0.13 -0.07 -0.01 0.01 -0.02 0.01 65 1 0.07 0.09 -0.11 0.18 -0.07 -0.00 0.03 -0.02 0.02 66 1 0.07 0.08 -0.08 0.10 -0.11 -0.02 0.03 -0.02 -0.01 67 1 0.02 0.03 -0.12 0.14 -0.09 -0.01 -0.01 -0.01 0.00 68 6 0.08 0.08 0.01 0.08 0.02 0.02 0.03 -0.03 0.05 69 1 0.18 0.08 0.02 0.17 0.01 0.04 0.09 -0.05 0.07 70 1 0.04 0.15 0.06 0.05 0.11 0.04 0.01 0.02 0.08 71 1 0.04 0.03 -0.03 0.02 -0.04 -0.02 0.02 -0.06 0.00 72 6 0.03 0.03 -0.02 0.15 0.05 0.04 -0.00 -0.01 0.07 73 1 0.06 0.05 -0.03 0.22 0.06 0.04 -0.01 -0.04 0.09 74 1 -0.01 0.02 -0.05 0.16 0.03 0.03 0.00 0.01 0.09 75 1 0.02 0.02 0.02 0.12 0.11 0.07 0.00 -0.01 0.06 76 6 0.04 0.02 0.01 -0.01 -0.05 -0.00 -0.02 0.01 -0.01 77 6 0.02 -0.01 0.06 -0.07 -0.04 -0.00 -0.04 0.01 -0.01 78 1 0.05 0.01 0.06 -0.06 -0.05 -0.04 -0.00 0.02 -0.04 79 1 0.03 -0.03 0.11 -0.07 -0.02 0.04 -0.03 -0.01 0.04 80 1 -0.02 -0.04 0.04 -0.11 -0.03 -0.02 -0.10 0.02 -0.02 81 6 0.01 0.04 -0.06 0.00 -0.11 -0.03 -0.04 0.02 -0.07 82 1 0.04 0.05 -0.08 -0.03 -0.14 -0.05 -0.02 0.03 -0.10 83 1 -0.04 0.01 -0.08 -0.01 -0.11 -0.03 -0.08 0.03 -0.07 84 1 0.03 0.05 -0.10 0.05 -0.12 -0.03 -0.03 0.02 -0.07 85 6 0.10 0.05 0.02 -0.01 -0.06 -0.01 0.04 -0.00 -0.02 86 1 0.15 0.09 0.02 -0.04 -0.09 -0.03 0.06 0.01 -0.05 87 1 0.08 0.08 -0.00 0.03 -0.08 -0.01 0.05 -0.00 -0.02 88 1 0.13 -0.00 0.04 -0.01 -0.03 0.00 0.06 -0.03 0.01 7 8 9 A A A Frequencies -- 70.2980 85.2266 89.4711 Red. masses -- 5.2434 4.2926 5.2600 Frc consts -- 0.0153 0.0184 0.0248 IR Inten -- 0.8111 2.5573 0.1521 Atom AN X Y Z X Y Z X Y Z 1 22 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 16 -0.06 0.03 -0.01 -0.03 0.05 0.02 0.13 0.01 0.02 3 16 0.03 0.11 0.01 -0.01 0.10 -0.00 0.06 0.03 -0.09 4 16 0.12 0.04 -0.01 0.01 0.08 -0.01 -0.04 0.03 0.02 5 16 0.04 -0.03 0.00 -0.01 0.07 0.00 -0.08 0.05 0.09 6 16 -0.04 0.04 -0.03 -0.02 0.06 -0.03 -0.11 -0.01 -0.01 7 15 -0.01 0.05 0.01 -0.04 -0.05 0.01 -0.00 -0.01 -0.07 8 15 0.03 -0.08 -0.00 0.04 -0.02 -0.01 0.01 -0.01 0.07 9 7 0.03 0.11 0.00 -0.04 -0.06 0.02 0.00 -0.00 -0.09 10 7 0.05 -0.10 -0.00 0.03 -0.02 -0.01 0.02 -0.03 0.08 11 6 -0.02 0.04 0.01 -0.03 -0.05 0.01 -0.06 0.02 -0.05 12 6 0.04 0.02 0.00 -0.10 -0.03 0.03 -0.10 0.05 -0.07 13 1 0.05 0.02 0.00 -0.09 -0.03 0.03 -0.16 0.09 -0.05 14 1 0.07 0.05 0.01 -0.13 -0.07 0.03 -0.11 0.03 -0.14 15 1 0.05 -0.01 -0.01 -0.11 0.01 0.03 -0.08 0.04 -0.03 16 6 -0.06 -0.01 0.01 0.03 0.01 -0.01 -0.05 0.04 0.02 17 1 -0.07 -0.03 0.02 0.02 0.01 -0.00 -0.09 0.08 0.03 18 1 -0.05 -0.05 0.02 0.02 0.08 0.00 -0.03 0.03 0.04 19 1 -0.11 0.01 0.01 0.09 -0.01 -0.03 -0.04 0.03 0.03 20 6 -0.03 0.09 0.01 -0.02 -0.12 0.00 -0.08 0.02 -0.08 21 1 -0.04 0.12 0.02 -0.02 -0.11 0.01 -0.11 0.05 -0.07 22 1 -0.04 0.09 0.04 0.04 -0.15 -0.00 -0.07 0.02 -0.07 23 1 -0.02 0.10 -0.02 -0.06 -0.17 0.00 -0.09 0.02 -0.11 24 6 -0.08 0.07 0.02 0.02 -0.06 0.01 0.02 -0.02 -0.06 25 6 -0.11 0.11 0.03 0.09 -0.13 0.01 -0.00 -0.00 -0.06 26 1 -0.17 0.12 0.03 0.16 -0.15 -0.00 -0.00 -0.01 -0.05 27 1 -0.08 0.15 0.04 0.05 -0.20 0.02 -0.01 0.01 -0.07 28 1 -0.12 0.07 0.02 0.12 -0.10 -0.00 -0.01 0.01 -0.05 29 6 -0.10 0.10 0.03 -0.02 -0.09 0.03 0.05 -0.04 -0.09 30 1 -0.08 0.11 -0.00 0.02 -0.11 0.03 0.04 -0.05 -0.07 31 1 -0.12 0.16 0.04 -0.05 -0.06 0.02 0.08 -0.08 -0.08 32 1 -0.11 0.08 0.08 -0.04 -0.13 0.06 0.05 -0.03 -0.13 33 6 -0.13 0.01 0.00 0.06 0.02 -0.03 0.03 -0.03 -0.00 34 1 -0.17 0.02 0.01 0.12 0.00 -0.03 0.05 -0.04 0.02 35 1 -0.12 -0.02 -0.00 0.09 0.05 -0.04 0.00 0.00 0.03 36 1 -0.12 -0.02 -0.01 0.02 0.06 -0.03 0.06 -0.05 0.00 37 6 0.03 0.00 0.00 -0.09 -0.00 0.01 0.02 -0.02 -0.05 38 6 0.01 -0.06 0.01 -0.06 0.06 -0.02 0.02 -0.02 -0.00 39 1 0.04 -0.08 0.01 -0.10 0.08 -0.03 0.04 -0.03 0.01 40 1 -0.03 -0.06 -0.00 -0.02 0.07 -0.01 0.03 -0.02 0.02 41 1 0.02 -0.08 0.01 -0.06 0.09 -0.03 -0.01 -0.00 0.01 42 6 0.08 0.01 -0.00 -0.13 -0.01 0.03 0.02 -0.02 -0.08 43 1 0.10 -0.02 -0.00 -0.14 0.01 0.04 -0.01 -0.02 -0.13 44 1 0.09 0.01 -0.00 -0.15 -0.02 0.03 0.08 0.00 -0.09 45 1 0.09 0.04 -0.00 -0.13 -0.03 0.02 0.00 -0.03 -0.03 46 6 0.03 0.01 0.00 -0.12 0.00 0.01 0.06 -0.06 -0.06 47 1 0.07 -0.02 0.00 -0.17 0.04 0.01 0.09 -0.08 -0.07 48 1 0.04 0.07 -0.00 -0.13 -0.04 0.05 0.07 -0.05 -0.10 49 1 -0.02 -0.00 0.01 -0.09 0.03 -0.01 0.07 -0.07 -0.03 50 6 0.00 -0.08 -0.01 0.04 -0.02 -0.01 -0.05 -0.04 0.05 51 6 -0.01 -0.11 -0.01 0.02 -0.08 -0.03 -0.06 -0.04 0.09 52 1 -0.04 -0.16 -0.03 0.05 -0.00 -0.00 -0.10 -0.08 0.08 53 1 -0.02 -0.09 0.06 0.07 -0.13 -0.12 -0.07 -0.03 0.15 54 1 0.01 -0.07 -0.05 -0.06 -0.14 0.02 -0.02 -0.01 0.07 55 6 -0.03 -0.06 -0.02 -0.00 0.03 0.02 -0.06 -0.03 -0.01 56 1 -0.04 -0.06 -0.02 0.00 0.03 0.03 -0.11 -0.05 -0.02 57 1 -0.05 -0.07 -0.02 -0.06 0.02 0.02 -0.05 -0.02 -0.02 58 1 -0.01 -0.03 -0.02 0.01 0.07 0.05 -0.05 -0.01 -0.04 59 6 0.02 -0.09 0.00 0.10 0.00 -0.02 -0.09 -0.07 0.07 60 1 0.01 -0.11 -0.00 0.10 0.01 -0.01 -0.14 -0.10 0.06 61 1 0.03 -0.07 0.01 0.11 0.04 -0.01 -0.09 -0.06 0.03 62 1 0.04 -0.11 0.02 0.13 -0.02 -0.04 -0.08 -0.08 0.13 63 6 -0.03 -0.08 -0.00 0.02 -0.03 0.00 0.03 0.00 0.05 64 6 -0.05 -0.03 0.01 -0.00 0.02 0.00 0.04 -0.00 0.01 65 1 -0.09 -0.03 0.01 -0.03 -0.00 0.02 0.06 0.02 -0.01 66 1 -0.03 -0.01 0.02 0.03 0.04 -0.01 0.04 0.01 0.02 67 1 -0.06 -0.02 0.01 -0.03 0.05 0.01 0.02 -0.03 -0.01 68 6 -0.03 -0.11 -0.02 0.05 -0.06 0.00 0.04 0.01 0.06 69 1 0.02 -0.13 0.01 0.01 -0.06 0.00 0.20 -0.03 0.10 70 1 -0.05 -0.06 -0.02 0.07 -0.12 0.01 -0.03 0.17 0.11 71 1 -0.06 -0.15 -0.05 0.10 -0.03 0.01 -0.06 -0.10 -0.03 72 6 -0.07 -0.12 -0.01 -0.03 -0.07 0.02 0.03 0.01 0.06 73 1 -0.13 -0.15 -0.01 -0.04 -0.07 0.02 0.03 -0.01 0.07 74 1 -0.07 -0.09 0.01 -0.08 -0.06 0.01 0.05 0.02 0.08 75 1 -0.04 -0.16 -0.06 -0.02 -0.11 0.04 0.04 0.02 0.04 76 6 0.07 -0.04 0.00 0.06 0.01 -0.01 0.04 0.02 0.04 77 6 0.09 -0.06 0.01 0.09 -0.00 -0.01 0.04 0.01 0.04 78 1 0.08 -0.05 0.04 0.13 0.02 -0.03 -0.07 -0.03 0.12 79 1 0.09 -0.05 -0.02 0.10 -0.04 0.02 0.02 0.09 -0.07 80 1 0.12 -0.07 0.02 0.05 0.01 -0.02 0.17 -0.03 0.07 81 6 0.05 0.00 -0.01 0.05 0.05 -0.02 0.02 0.04 -0.01 82 1 0.07 0.03 -0.01 0.07 0.08 -0.02 0.04 0.05 -0.06 83 1 0.03 0.01 -0.01 0.04 0.06 -0.02 -0.03 0.07 -0.01 84 1 0.02 0.01 -0.01 0.02 0.06 -0.02 0.04 0.03 0.00 85 6 0.10 -0.03 0.00 0.10 0.01 -0.01 0.11 0.02 0.04 86 1 0.15 0.01 0.01 0.13 0.03 -0.02 0.18 0.08 0.03 87 1 0.05 -0.00 0.00 0.10 0.02 -0.02 0.05 0.04 0.04 88 1 0.12 -0.09 0.00 0.12 -0.02 0.00 0.14 -0.07 0.05 10 11 12 A A A Frequencies -- 97.0302 103.0369 112.3795 Red. masses -- 9.4204 3.9842 7.7781 Frc consts -- 0.0523 0.0249 0.0579 IR Inten -- 3.0140 3.6002 1.1528 Atom AN X Y Z X Y Z X Y Z 1 22 -0.03 0.00 0.05 0.00 -0.04 -0.01 0.00 -0.01 0.13 2 16 0.21 -0.03 0.08 0.03 0.06 0.05 -0.11 -0.13 0.11 3 16 0.09 -0.12 0.02 0.00 0.09 -0.01 -0.02 -0.03 0.10 4 16 -0.06 0.01 0.05 -0.02 0.09 0.02 0.05 0.02 -0.06 5 16 0.13 0.14 -0.02 0.01 0.09 -0.02 -0.03 0.09 0.12 6 16 0.27 0.05 0.08 0.03 0.02 -0.05 -0.12 0.16 0.07 7 15 -0.04 0.02 -0.02 0.04 -0.01 -0.00 0.02 -0.01 -0.05 8 15 -0.02 -0.04 -0.04 -0.04 -0.01 0.01 -0.00 0.00 -0.05 9 7 -0.05 0.00 -0.01 0.03 -0.01 -0.01 0.02 -0.01 -0.01 10 7 -0.03 -0.02 -0.02 -0.04 -0.01 0.01 0.00 0.00 -0.02 11 6 -0.08 0.06 -0.00 0.06 -0.02 -0.01 0.01 0.01 -0.04 12 6 -0.13 0.08 -0.02 0.11 -0.04 0.00 0.00 0.02 -0.06 13 1 -0.18 0.12 -0.01 0.11 -0.06 -0.00 -0.03 0.04 -0.05 14 1 -0.14 0.07 -0.08 0.13 -0.01 0.02 0.01 0.02 -0.10 15 1 -0.11 0.08 0.02 0.11 -0.06 0.00 0.02 0.01 -0.03 16 6 -0.06 0.09 0.04 0.04 -0.04 -0.03 -0.00 -0.00 0.01 17 1 -0.09 0.11 0.05 0.06 -0.05 -0.04 -0.01 0.03 0.01 18 1 -0.05 0.10 0.06 0.04 -0.06 -0.04 0.00 -0.04 0.01 19 1 -0.03 0.08 0.04 0.02 -0.04 -0.03 -0.03 -0.00 0.04 20 6 -0.10 0.04 -0.03 0.06 0.00 0.00 -0.00 0.03 -0.05 21 1 -0.12 0.06 -0.02 0.08 -0.05 -0.01 0.00 -0.02 -0.05 22 1 -0.07 0.03 -0.03 0.02 0.03 -0.03 -0.05 0.06 -0.08 23 1 -0.11 0.03 -0.05 0.10 0.04 0.04 0.03 0.07 -0.02 24 6 -0.04 0.03 -0.02 0.06 -0.02 0.01 0.04 -0.02 -0.04 25 6 -0.03 0.02 -0.02 0.05 -0.02 -0.00 -0.01 0.00 -0.06 26 1 -0.00 0.01 -0.02 0.08 -0.03 -0.01 0.01 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45 1 -0.05 0.03 0.02 0.07 -0.00 0.05 0.02 -0.06 -0.08 46 6 -0.05 0.02 -0.02 0.05 0.01 0.00 0.13 -0.10 -0.06 47 1 -0.05 0.02 -0.02 0.06 0.01 0.01 0.17 -0.13 -0.06 48 1 -0.05 0.02 -0.01 0.05 0.02 0.01 0.14 -0.09 -0.13 49 1 -0.06 0.02 -0.01 0.04 0.01 -0.00 0.14 -0.12 -0.01 50 6 -0.01 -0.04 -0.03 -0.08 -0.01 0.01 0.05 0.03 -0.04 51 6 -0.02 -0.07 -0.06 -0.08 -0.02 0.02 0.05 0.02 -0.08 52 1 -0.01 -0.06 -0.05 -0.11 -0.07 -0.01 0.07 0.00 -0.09 53 1 -0.00 -0.09 -0.08 -0.08 -0.01 0.08 0.05 0.01 -0.09 54 1 -0.05 -0.09 -0.05 -0.06 0.02 -0.02 0.03 0.02 -0.10 55 6 -0.03 -0.01 0.01 -0.08 -0.01 -0.01 0.04 0.05 0.05 56 1 -0.02 0.01 0.01 -0.09 -0.01 -0.01 0.08 0.08 0.06 57 1 -0.07 -0.03 0.02 -0.08 -0.00 -0.01 0.00 0.03 0.06 58 1 -0.03 0.01 0.02 -0.08 -0.01 -0.01 0.03 0.05 0.08 59 6 0.05 -0.02 -0.04 -0.08 -0.02 0.02 0.12 0.07 -0.06 60 1 0.06 -0.01 -0.04 -0.08 -0.03 0.01 0.18 0.11 -0.05 61 1 0.05 0.00 -0.02 -0.08 -0.02 0.03 0.12 0.07 -0.00 62 1 0.06 -0.03 -0.08 -0.08 -0.02 0.03 0.11 0.07 -0.14 63 6 -0.07 -0.06 -0.03 -0.04 -0.03 0.03 -0.04 -0.01 -0.04 64 6 -0.08 -0.06 0.02 -0.06 0.02 0.00 -0.06 0.01 0.01 65 1 -0.11 -0.06 0.02 -0.07 0.01 0.01 -0.09 0.01 0.01 66 1 -0.09 -0.06 0.04 -0.02 0.04 -0.01 -0.07 0.01 0.03 67 1 -0.05 -0.05 0.04 -0.09 0.04 -0.01 -0.03 0.02 0.03 68 6 -0.10 -0.09 -0.05 0.02 -0.04 0.05 -0.05 -0.02 -0.06 69 1 0.03 -0.14 0.00 -0.24 0.03 -0.04 -0.06 -0.03 -0.05 70 1 -0.16 0.06 -0.05 0.13 -0.33 0.02 -0.05 -0.02 -0.07 71 1 -0.21 -0.20 -0.14 0.22 0.17 0.19 -0.05 -0.02 -0.06 72 6 -0.08 -0.07 -0.03 -0.09 -0.08 0.01 -0.06 -0.03 -0.07 73 1 -0.13 -0.11 -0.01 -0.12 -0.06 -0.01 -0.14 -0.06 -0.06 74 1 -0.07 -0.04 0.01 -0.12 -0.09 -0.01 -0.04 0.01 -0.03 75 1 -0.06 -0.09 -0.07 -0.07 -0.13 0.01 -0.03 -0.06 -0.13 76 6 -0.02 -0.04 -0.03 -0.07 -0.04 -0.02 -0.01 -0.01 -0.05 77 6 0.00 -0.02 -0.06 -0.09 -0.03 -0.03 -0.01 0.01 -0.08 78 1 -0.02 -0.04 -0.06 -0.18 -0.07 0.01 -0.01 0.01 -0.10 79 1 -0.00 -0.02 -0.09 -0.11 0.04 -0.12 -0.01 0.01 -0.09 80 1 0.03 -0.01 -0.05 0.00 -0.04 -0.01 -0.01 0.03 -0.08 81 6 -0.02 -0.02 -0.00 -0.06 -0.06 0.01 0.00 -0.01 -0.00 82 1 -0.01 -0.02 -0.02 -0.07 -0.07 0.02 -0.01 -0.01 0.00 83 1 -0.00 0.02 0.01 -0.04 -0.05 0.01 0.04 0.03 0.01 84 1 -0.03 -0.04 0.04 -0.07 -0.07 0.02 -0.02 -0.02 0.03 85 6 -0.03 -0.07 -0.05 -0.12 -0.03 -0.01 -0.04 -0.03 -0.06 86 1 0.01 -0.04 -0.05 -0.20 -0.10 0.00 -0.06 -0.04 -0.06 87 1 -0.08 -0.08 -0.02 -0.02 -0.04 -0.04 -0.04 -0.04 -0.05 88 1 -0.02 -0.12 -0.08 -0.15 0.09 0.02 -0.05 -0.02 -0.08 13 14 15 A A A Frequencies -- 113.8578 128.4785 133.1493 Red. masses -- 1.9700 3.2944 4.9470 Frc consts -- 0.0150 0.0320 0.0517 IR Inten -- 0.9759 2.4563 3.6416 Atom AN X Y Z X Y Z X Y Z 1 22 -0.00 0.02 -0.00 -0.01 -0.01 -0.05 0.00 0.00 -0.09 2 16 0.02 -0.02 -0.02 -0.00 -0.01 -0.04 -0.03 -0.00 -0.09 3 16 0.02 -0.05 0.01 0.04 -0.06 0.07 0.05 -0.09 0.11 4 16 -0.00 -0.03 -0.00 0.02 0.01 -0.01 0.01 0.01 0.00 5 16 -0.00 -0.01 0.03 0.04 0.08 0.07 0.05 0.11 0.12 6 16 -0.01 -0.00 0.02 -0.02 0.02 -0.06 -0.04 0.02 -0.10 7 15 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 8 15 0.02 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 9 7 -0.01 0.02 -0.01 -0.03 -0.03 -0.01 0.02 0.03 0.00 10 7 0.01 0.01 0.00 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 11 6 -0.03 0.01 -0.01 -0.02 0.00 0.01 0.02 -0.01 0.00 12 6 -0.02 0.01 -0.01 0.09 -0.05 0.01 -0.10 0.04 0.00 13 1 -0.04 0.01 -0.00 0.09 -0.07 0.01 -0.10 0.06 0.01 14 1 -0.01 0.01 -0.02 0.15 0.01 0.03 -0.17 -0.03 -0.01 15 1 -0.02 -0.00 0.00 0.12 -0.11 0.01 -0.12 0.11 0.01 16 6 -0.04 0.00 0.00 -0.08 -0.07 0.00 0.11 0.08 -0.01 17 1 -0.05 -0.01 0.00 -0.06 -0.08 -0.01 0.09 0.08 -0.00 18 1 -0.04 -0.00 0.01 -0.09 -0.12 -0.02 0.11 0.16 0.01 19 1 -0.05 0.00 -0.01 -0.14 -0.05 0.02 0.19 0.05 -0.04 20 6 -0.04 0.02 -0.02 -0.05 0.10 0.00 0.07 -0.14 0.01 21 1 -0.05 0.02 -0.02 -0.03 -0.07 -0.01 0.04 0.06 0.02 22 1 -0.05 0.03 -0.03 -0.23 0.20 -0.09 0.28 -0.26 0.12 23 1 -0.03 0.03 -0.02 0.08 0.24 0.09 -0.09 -0.30 -0.10 24 6 -0.02 0.01 -0.01 0.04 -0.02 0.01 -0.04 0.01 0.01 25 6 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.02 0.04 26 1 -0.02 0.01 -0.02 0.06 -0.04 0.00 -0.04 0.02 0.02 27 1 -0.02 0.01 -0.02 -0.04 -0.01 -0.09 0.07 -0.03 0.15 28 1 -0.03 0.01 -0.01 -0.05 0.04 0.05 0.11 -0.07 -0.04 29 6 -0.03 0.03 -0.00 0.07 -0.05 -0.03 -0.11 0.04 0.07 30 1 -0.05 0.04 0.00 0.05 -0.05 0.01 -0.04 0.03 0.00 31 1 -0.03 0.02 -0.01 0.11 -0.13 -0.03 -0.18 0.17 0.07 32 1 -0.00 0.04 0.02 0.09 -0.01 -0.10 -0.15 -0.04 0.18 33 6 -0.03 0.01 -0.02 0.05 -0.01 0.04 -0.06 0.02 -0.06 34 1 -0.03 0.01 -0.03 0.07 -0.01 0.04 -0.07 0.02 -0.06 35 1 -0.02 -0.00 -0.02 0.05 0.01 0.04 -0.03 0.01 -0.08 36 1 -0.03 0.01 -0.02 0.05 -0.00 0.04 -0.08 0.02 -0.07 37 6 -0.01 0.01 -0.01 -0.04 0.02 0.00 0.04 -0.03 0.01 38 6 -0.01 -0.01 -0.01 -0.03 0.01 -0.06 0.03 -0.02 0.06 39 1 -0.01 -0.01 -0.01 -0.05 0.04 -0.06 0.05 -0.04 0.05 40 1 -0.02 -0.01 -0.01 -0.03 0.02 -0.10 0.04 -0.02 0.09 41 1 -0.01 -0.01 -0.01 0.00 -0.02 -0.07 0.01 0.02 0.06 42 6 0.00 0.01 -0.01 -0.02 0.01 0.05 0.03 -0.02 -0.02 43 1 0.00 0.00 -0.01 -0.04 0.03 0.03 0.04 -0.03 -0.02 44 1 0.02 0.00 -0.01 0.03 -0.01 0.05 0.01 0.00 -0.03 45 1 0.00 0.01 0.00 -0.03 0.02 0.10 0.03 -0.02 -0.04 46 6 -0.02 0.01 -0.01 -0.10 0.05 0.02 0.08 -0.04 -0.00 47 1 -0.01 0.01 -0.01 -0.16 0.09 0.01 0.15 -0.09 0.00 48 1 -0.01 0.02 -0.01 -0.11 -0.00 0.07 0.10 0.02 -0.04 49 1 -0.03 0.01 -0.01 -0.06 0.07 -0.01 0.03 -0.06 0.02 50 6 0.01 0.01 0.01 0.01 -0.00 0.00 -0.03 -0.01 -0.00 51 6 0.00 -0.01 -0.00 0.04 0.08 0.02 -0.04 -0.03 0.01 52 1 0.02 0.02 0.01 0.03 0.02 -0.00 -0.04 0.02 0.03 53 1 0.02 -0.03 -0.05 -0.01 0.13 0.08 -0.02 -0.06 -0.04 54 1 -0.04 -0.04 0.01 0.11 0.13 -0.02 -0.08 -0.08 0.05 55 6 -0.00 0.03 0.02 0.06 -0.05 -0.03 -0.04 0.00 -0.02 56 1 0.02 0.02 0.02 0.05 -0.06 -0.03 -0.06 0.00 -0.02 57 1 -0.03 0.03 0.01 0.10 -0.04 -0.03 -0.03 -0.00 -0.01 58 1 -0.00 0.04 0.05 0.05 -0.09 -0.04 -0.04 0.00 -0.03 59 6 0.04 0.03 0.01 -0.08 -0.03 0.01 -0.03 -0.01 -0.01 60 1 0.05 0.03 0.01 -0.09 -0.04 0.00 -0.05 -0.01 -0.00 61 1 0.04 0.03 0.02 -0.09 -0.07 -0.02 -0.02 0.01 -0.02 62 1 0.04 0.02 -0.01 -0.11 0.00 0.05 -0.01 -0.01 0.00 63 6 0.05 -0.01 0.02 -0.02 -0.02 0.01 -0.00 0.01 0.00 64 6 0.03 0.08 -0.04 -0.02 -0.02 0.03 0.01 -0.03 0.01 65 1 0.01 0.06 -0.02 -0.03 -0.04 0.05 0.03 -0.03 0.02 66 1 0.08 0.11 -0.07 -0.01 -0.02 0.00 -0.00 -0.05 -0.01 67 1 -0.03 0.11 -0.05 -0.03 0.02 0.04 0.01 -0.03 0.01 68 6 0.16 -0.02 0.07 -0.04 -0.02 -0.01 -0.03 0.01 -0.01 69 1 -0.20 0.09 -0.06 -0.06 -0.03 -0.00 -0.02 0.01 -0.00 70 1 0.30 -0.43 0.05 -0.04 -0.02 -0.03 -0.03 0.03 -0.02 71 1 0.45 0.29 0.26 -0.05 -0.03 -0.01 -0.05 -0.00 -0.00 72 6 -0.04 -0.07 0.02 0.01 -0.01 -0.01 0.02 0.03 0.02 73 1 -0.03 -0.03 -0.01 -0.03 -0.02 -0.00 0.10 0.06 0.01 74 1 -0.10 -0.09 -0.03 0.06 0.01 0.03 -0.01 0.00 -0.02 75 1 -0.03 -0.14 0.07 0.02 0.01 -0.07 -0.01 0.06 0.09 76 6 -0.00 -0.02 -0.01 0.01 0.01 0.01 -0.02 -0.00 0.02 77 6 -0.01 -0.02 0.00 0.01 -0.03 0.07 -0.02 0.00 0.01 78 1 0.05 0.00 -0.04 0.17 0.05 -0.01 0.00 0.01 -0.00 79 1 0.00 -0.06 0.07 0.05 -0.14 0.25 -0.01 -0.02 0.04 80 1 -0.09 -0.01 -0.02 -0.18 -0.02 0.02 -0.05 0.01 0.01 81 6 0.00 -0.03 -0.01 -0.01 0.02 -0.04 -0.01 -0.01 0.02 82 1 0.00 -0.01 0.04 0.02 0.06 0.03 -0.02 -0.02 0.01 83 1 0.02 -0.06 -0.01 -0.02 -0.08 -0.07 -0.01 -0.01 0.02 84 1 -0.01 -0.00 -0.03 -0.03 0.08 -0.13 0.00 -0.02 0.02 85 6 -0.01 0.01 0.00 0.05 0.04 0.03 -0.04 -0.01 0.01 86 1 -0.12 -0.07 0.01 0.07 0.06 0.03 -0.05 -0.02 0.02 87 1 0.11 0.00 -0.05 0.04 0.06 0.01 -0.03 -0.02 0.02 88 1 -0.05 0.15 0.06 0.06 0.02 0.04 -0.04 0.01 0.00 16 17 18 A A A Frequencies -- 135.6894 140.9887 151.1614 Red. masses -- 2.3184 2.4487 2.1168 Frc consts -- 0.0252 0.0287 0.0285 IR Inten -- 0.3192 0.4647 0.2113 Atom AN X Y Z X Y Z X Y Z 1 22 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 -0.01 0.01 2 16 -0.03 -0.01 -0.01 0.03 0.00 0.04 0.00 -0.00 0.02 3 16 -0.01 -0.02 0.02 -0.01 0.02 -0.02 -0.00 0.02 -0.01 4 16 -0.00 -0.01 -0.00 0.01 0.00 -0.02 0.01 0.01 -0.01 5 16 -0.00 -0.01 0.01 -0.01 -0.03 -0.03 -0.00 0.00 0.00 6 16 -0.01 -0.00 -0.00 -0.02 0.02 0.02 -0.01 0.01 0.00 7 15 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 8 15 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 9 7 0.01 0.01 -0.03 0.01 0.01 0.00 0.01 0.00 0.00 10 7 -0.00 0.01 0.03 -0.01 0.00 -0.04 0.02 -0.04 -0.01 11 6 -0.03 0.03 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.01 12 6 0.03 0.00 0.01 -0.07 0.03 0.00 -0.02 0.00 -0.00 13 1 -0.04 0.01 0.03 -0.14 0.07 0.02 -0.04 0.02 0.00 14 1 0.09 0.05 -0.04 -0.07 0.02 -0.08 -0.02 0.00 -0.03 15 1 0.08 -0.08 0.06 -0.04 0.02 0.05 -0.01 -0.01 0.00 16 6 -0.06 -0.00 0.04 0.02 0.05 0.03 -0.01 0.00 0.02 17 1 -0.11 -0.03 0.06 -0.02 0.06 0.04 -0.02 0.01 0.02 18 1 -0.03 0.01 0.08 0.04 0.10 0.07 -0.01 0.01 0.03 19 1 -0.06 0.00 -0.00 0.07 0.04 0.00 0.00 0.00 0.02 20 6 -0.07 0.08 -0.03 -0.02 -0.03 -0.01 -0.02 -0.00 -0.00 21 1 -0.09 -0.01 -0.02 -0.03 -0.04 -0.01 -0.04 0.03 0.00 22 1 -0.16 0.14 -0.09 -0.00 -0.03 -0.03 -0.00 -0.01 0.01 23 1 0.00 0.16 0.00 -0.03 -0.03 -0.01 -0.03 -0.01 -0.03 24 6 0.03 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 25 6 0.11 -0.08 0.01 0.08 -0.06 -0.00 -0.00 0.02 -0.01 26 1 0.21 -0.12 -0.00 0.12 -0.07 -0.01 -0.01 0.02 -0.00 27 1 0.04 -0.17 -0.02 0.05 -0.11 0.02 0.00 0.02 -0.00 28 1 0.11 -0.01 0.03 0.12 -0.03 -0.02 -0.00 0.01 -0.01 29 6 -0.04 -0.02 0.06 -0.07 0.01 0.05 0.01 0.00 -0.02 30 1 0.05 -0.05 0.02 -0.02 0.00 0.02 -0.04 0.02 0.02 31 1 -0.12 0.10 0.06 -0.14 0.10 0.04 0.04 -0.06 -0.03 32 1 -0.10 -0.11 0.15 -0.10 -0.05 0.14 0.05 0.05 -0.05 33 6 0.05 0.07 -0.07 0.01 0.05 -0.08 0.00 -0.00 0.00 34 1 0.08 0.05 -0.06 0.02 0.04 -0.08 0.00 -0.01 0.01 35 1 0.10 0.10 -0.10 0.04 0.05 -0.10 0.00 0.01 0.01 36 1 -0.02 0.10 -0.09 -0.03 0.07 -0.09 0.00 -0.01 -0.00 37 6 0.02 -0.02 -0.01 0.03 -0.03 -0.01 -0.00 0.01 -0.00 38 6 0.01 -0.08 -0.06 0.02 -0.07 -0.01 -0.00 -0.00 -0.04 39 1 0.01 -0.11 -0.08 0.03 -0.11 -0.03 -0.01 -0.02 -0.05 40 1 -0.02 -0.09 -0.06 -0.01 -0.08 0.03 -0.01 -0.01 -0.03 41 1 0.05 -0.09 -0.07 0.02 -0.04 -0.02 0.02 0.00 -0.05 42 6 0.12 -0.02 0.04 0.09 -0.03 -0.01 0.02 0.01 0.01 43 1 0.09 -0.04 -0.02 0.07 -0.05 -0.06 0.00 0.00 -0.02 44 1 0.23 -0.05 0.03 0.17 -0.03 -0.02 0.06 0.00 0.00 45 1 0.11 0.03 0.13 0.08 0.00 0.05 0.01 0.02 0.04 46 6 -0.05 0.05 0.00 0.00 -0.01 -0.00 -0.04 0.02 0.01 47 1 -0.05 0.05 0.00 0.03 -0.04 -0.01 -0.07 0.03 -0.00 48 1 -0.05 0.09 0.07 0.01 0.05 0.02 -0.05 -0.00 0.04 49 1 -0.11 0.06 -0.05 -0.06 -0.02 -0.02 -0.04 0.02 -0.01 50 6 -0.01 -0.01 0.00 0.02 0.01 -0.01 -0.05 0.00 -0.02 51 6 -0.03 -0.07 -0.01 0.05 0.09 0.00 -0.07 -0.03 0.03 52 1 -0.01 0.00 0.01 0.06 0.08 0.00 -0.11 -0.02 0.03 53 1 0.02 -0.12 -0.09 0.01 0.13 0.01 -0.05 -0.05 0.05 54 1 -0.10 -0.13 0.04 0.10 0.11 -0.00 -0.07 -0.04 0.05 55 6 -0.05 0.04 0.02 0.08 -0.05 -0.02 -0.06 0.01 -0.03 56 1 -0.05 0.04 0.02 0.10 -0.06 -0.03 -0.11 0.05 -0.02 57 1 -0.09 0.02 0.02 0.12 -0.04 -0.03 0.00 -0.02 0.01 58 1 -0.04 0.07 0.03 0.06 -0.10 -0.02 -0.04 -0.02 -0.11 59 6 0.06 0.01 -0.00 -0.08 -0.01 -0.01 -0.04 0.03 -0.04 60 1 0.06 0.02 -0.00 -0.08 -0.01 -0.01 -0.08 0.04 -0.03 61 1 0.07 0.05 0.01 -0.10 -0.07 -0.04 -0.02 0.09 -0.07 62 1 0.08 -0.01 -0.03 -0.12 0.03 0.02 0.00 0.00 -0.04 63 6 0.01 0.02 -0.01 -0.02 -0.01 0.00 0.03 -0.01 -0.01 64 6 0.02 -0.00 -0.02 -0.03 -0.00 0.02 0.04 -0.07 0.02 65 1 0.04 0.02 -0.05 -0.04 -0.05 0.07 0.06 -0.07 0.03 66 1 -0.00 -0.01 0.00 -0.00 -0.01 -0.03 0.00 -0.10 0.03 67 1 0.04 -0.05 -0.03 -0.06 0.06 0.04 0.08 -0.07 0.04 68 6 0.01 0.03 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 -0.02 69 1 0.16 0.00 0.04 -0.14 -0.01 -0.03 -0.16 0.06 -0.07 70 1 -0.05 0.18 0.04 -0.00 -0.11 -0.05 0.04 -0.11 -0.07 71 1 -0.09 -0.07 -0.08 0.01 0.03 0.04 0.05 0.11 0.08 72 6 0.01 0.03 0.02 -0.01 -0.01 -0.00 0.09 0.04 -0.02 73 1 0.06 0.04 0.02 -0.01 -0.00 -0.01 0.16 0.08 -0.04 74 1 -0.03 0.03 -0.00 0.01 -0.01 -0.00 0.08 -0.01 -0.06 75 1 -0.01 0.03 0.07 -0.01 0.00 -0.01 0.05 0.09 0.04 76 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 0.02 77 6 -0.01 0.03 -0.04 -0.03 -0.04 0.08 0.12 0.02 -0.02 78 1 -0.14 -0.04 0.03 0.19 0.06 -0.04 0.41 0.15 -0.20 79 1 -0.04 0.12 -0.17 0.02 -0.19 0.34 0.19 -0.22 0.19 80 1 0.13 0.01 0.00 -0.31 -0.02 0.01 -0.13 0.15 -0.07 81 6 0.00 -0.00 0.02 -0.02 -0.01 -0.06 0.03 0.03 0.12 82 1 -0.02 -0.04 -0.06 -0.00 0.04 0.05 0.04 0.06 0.23 83 1 -0.01 0.09 0.04 -0.03 -0.15 -0.09 0.11 -0.04 0.11 84 1 0.03 -0.06 0.09 -0.05 0.08 -0.18 -0.03 0.07 0.08 85 6 -0.01 -0.03 -0.01 0.02 0.05 0.02 -0.11 -0.04 0.01 86 1 0.01 -0.01 -0.02 0.01 0.04 0.03 -0.21 -0.12 0.02 87 1 -0.04 -0.03 0.01 0.04 0.07 -0.00 -0.06 -0.10 0.04 88 1 -0.00 -0.06 -0.03 0.02 0.07 0.05 -0.17 0.07 -0.05 19 20 21 A A A Frequencies -- 155.8746 161.7888 172.2014 Red. masses -- 1.9667 2.3710 2.3351 Frc consts -- 0.0282 0.0366 0.0408 IR Inten -- 0.4202 0.2208 1.0629 Atom AN X Y Z X Y Z X Y Z 1 22 -0.02 -0.01 -0.01 -0.00 0.02 0.01 -0.01 0.03 0.00 2 16 0.04 0.01 0.02 0.00 0.00 -0.01 0.02 0.03 -0.00 3 16 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.01 -0.03 0.03 4 16 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.00 5 16 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.03 -0.03 6 16 -0.02 0.00 -0.02 0.00 0.01 0.02 -0.02 0.04 0.01 7 15 -0.01 0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.01 0.00 8 15 -0.02 -0.02 0.00 0.01 0.01 -0.01 -0.01 0.02 -0.00 9 7 -0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 10 7 -0.03 -0.00 0.01 0.01 0.00 -0.02 -0.03 0.06 -0.02 11 6 0.02 0.02 -0.01 0.02 0.03 -0.02 0.01 -0.00 -0.00 12 6 0.05 0.00 -0.00 0.08 -0.01 0.02 0.02 -0.01 -0.01 13 1 0.08 -0.02 -0.01 0.12 -0.08 0.01 0.04 -0.01 -0.01 14 1 0.06 0.01 0.04 0.08 0.01 0.11 0.03 -0.00 0.00 15 1 0.04 0.01 -0.02 0.06 0.02 0.01 0.02 -0.01 -0.02 16 6 -0.01 -0.02 -0.02 -0.05 -0.04 -0.04 0.01 -0.01 -0.01 17 1 0.01 -0.02 -0.03 -0.04 -0.08 -0.04 0.01 -0.01 -0.01 18 1 -0.01 -0.05 -0.04 -0.04 -0.08 -0.03 0.00 -0.01 -0.01 19 1 -0.04 -0.00 -0.02 -0.10 -0.02 -0.06 0.00 -0.01 -0.00 20 6 0.02 0.04 -0.00 -0.01 0.08 -0.03 0.02 -0.01 0.00 21 1 0.03 0.01 -0.01 0.01 -0.08 -0.04 0.02 0.02 0.01 22 1 -0.01 0.06 -0.02 -0.15 0.17 -0.13 0.05 -0.03 0.03 23 1 0.04 0.06 0.02 0.09 0.19 0.07 -0.01 -0.03 -0.01 24 6 -0.00 -0.00 0.01 -0.01 -0.02 0.03 0.01 0.01 -0.01 25 6 -0.01 -0.01 -0.00 0.04 -0.10 0.01 0.00 0.01 -0.01 26 1 -0.00 -0.01 -0.01 0.12 -0.11 -0.03 0.00 0.01 -0.01 27 1 -0.02 -0.02 -0.01 -0.01 -0.17 -0.01 0.00 0.01 -0.01 28 1 -0.02 -0.01 0.00 0.03 -0.07 0.02 0.00 0.01 -0.01 29 6 0.00 0.00 0.01 -0.07 0.01 0.08 0.05 0.00 -0.04 30 1 0.04 -0.01 -0.03 0.03 -0.01 -0.01 -0.04 0.03 0.02 31 1 -0.01 0.06 0.02 -0.14 0.18 0.10 0.09 -0.11 -0.05 32 1 -0.03 -0.04 0.03 -0.13 -0.10 0.20 0.10 0.09 -0.11 33 6 -0.00 -0.00 0.01 -0.00 0.04 -0.05 0.02 0.00 0.02 34 1 -0.01 0.01 -0.01 0.01 0.06 -0.12 0.02 0.00 0.02 35 1 -0.01 -0.02 0.01 0.01 -0.02 -0.06 0.00 -0.00 0.04 36 1 0.00 0.01 0.02 -0.01 0.11 -0.01 0.04 -0.01 0.03 37 6 0.00 0.00 -0.00 -0.02 -0.02 -0.03 0.01 -0.00 0.00 38 6 0.00 0.02 0.04 -0.01 0.05 0.09 -0.00 -0.03 -0.00 39 1 0.02 0.04 0.07 0.03 0.10 0.16 0.00 -0.05 -0.02 40 1 0.02 0.02 0.02 0.06 0.06 0.06 -0.02 -0.03 0.02 41 1 -0.03 -0.00 0.06 -0.10 0.02 0.13 0.02 -0.01 -0.01 42 6 -0.03 0.00 -0.01 -0.12 -0.03 -0.05 0.03 -0.00 -0.01 43 1 -0.01 0.01 0.02 -0.06 0.01 0.06 0.04 -0.02 -0.01 44 1 -0.08 0.00 -0.00 -0.28 -0.03 -0.02 0.04 0.00 -0.01 45 1 -0.02 -0.01 -0.05 -0.09 -0.07 -0.17 0.04 0.02 -0.01 46 6 0.06 -0.01 -0.01 0.12 -0.04 -0.06 -0.00 -0.01 0.00 47 1 0.09 -0.02 0.00 0.20 -0.07 -0.01 -0.01 -0.01 -0.00 48 1 0.07 0.01 -0.06 0.14 0.00 -0.16 -0.00 -0.03 0.00 49 1 0.06 -0.01 0.00 0.11 -0.06 -0.03 0.01 -0.01 0.01 50 6 0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.04 -0.03 51 6 -0.02 -0.08 -0.01 -0.00 0.01 0.01 -0.02 -0.10 -0.05 52 1 0.01 0.05 0.04 -0.00 0.04 0.02 0.05 0.09 0.03 53 1 0.04 -0.14 -0.14 -0.00 0.01 -0.01 0.05 -0.19 -0.27 54 1 -0.11 -0.17 0.08 -0.00 -0.00 0.03 -0.16 -0.26 0.09 55 6 -0.05 0.05 0.07 0.01 -0.03 -0.05 -0.04 -0.00 -0.04 56 1 -0.05 0.10 0.08 0.01 -0.05 -0.06 -0.02 -0.04 -0.05 57 1 -0.09 0.01 0.10 0.04 -0.01 -0.06 -0.10 0.01 -0.08 58 1 -0.03 0.08 0.05 0.01 -0.05 -0.06 -0.03 0.05 0.01 59 6 0.08 0.06 -0.05 -0.05 -0.03 0.00 0.03 -0.06 -0.01 60 1 0.12 0.12 -0.02 -0.10 -0.06 -0.00 -0.02 -0.08 -0.02 61 1 0.09 0.07 -0.03 -0.05 -0.01 -0.03 0.04 -0.02 -0.04 62 1 0.08 0.05 -0.13 -0.04 -0.04 0.05 0.07 -0.08 0.02 63 6 -0.00 0.02 -0.03 0.01 -0.01 0.01 0.01 -0.02 0.04 64 6 0.02 -0.02 -0.05 0.01 -0.02 0.03 0.01 -0.06 0.12 65 1 0.05 -0.01 -0.05 0.01 -0.04 0.05 0.00 -0.19 0.25 66 1 0.00 -0.03 -0.06 0.01 -0.03 0.01 0.03 -0.11 -0.02 67 1 0.02 -0.03 -0.05 0.01 0.00 0.04 -0.03 0.10 0.18 68 6 0.01 0.03 -0.01 -0.01 -0.02 0.00 -0.05 -0.07 -0.01 69 1 0.14 0.00 0.02 -0.10 0.00 -0.02 -0.30 -0.05 -0.04 70 1 -0.04 0.15 0.03 0.02 -0.09 -0.04 0.05 -0.28 -0.12 71 1 -0.06 -0.06 -0.08 0.03 0.04 0.05 0.07 0.07 0.11 72 6 0.00 0.03 0.02 0.03 0.00 0.01 0.07 0.04 0.06 73 1 0.06 0.02 0.03 0.07 0.03 -0.00 0.19 0.10 0.04 74 1 -0.04 0.04 0.00 0.02 -0.03 -0.02 0.06 -0.03 -0.00 75 1 -0.02 0.04 0.07 0.01 0.02 0.05 0.02 0.11 0.16 76 6 -0.03 -0.02 0.04 0.02 0.01 -0.00 -0.01 0.03 -0.01 77 6 -0.06 -0.04 0.09 0.06 0.02 -0.03 -0.02 0.01 0.01 78 1 0.25 0.08 -0.11 0.03 0.01 -0.00 -0.12 -0.02 0.08 79 1 0.01 -0.25 0.43 0.05 0.03 -0.09 -0.05 0.08 -0.06 80 1 -0.43 0.03 -0.00 0.12 0.03 -0.01 0.07 -0.04 0.03 81 6 -0.04 -0.03 -0.03 0.02 0.03 0.04 -0.04 0.07 -0.06 82 1 -0.03 -0.02 -0.04 0.03 0.04 0.08 -0.00 0.10 -0.05 83 1 -0.08 -0.06 -0.04 0.05 0.00 0.03 -0.08 0.04 -0.07 84 1 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.06 0.10 -0.10 85 6 0.03 -0.01 0.04 -0.03 -0.00 -0.01 0.03 0.05 -0.00 86 1 0.03 -0.01 0.01 -0.05 -0.02 0.00 0.05 0.06 -0.01 87 1 0.05 -0.01 0.03 -0.03 -0.01 0.00 0.02 0.06 -0.01 88 1 0.04 -0.02 0.08 -0.05 0.02 -0.03 0.04 0.02 0.01 22 23 24 A A A Frequencies -- 175.1036 184.9672 191.9164 Red. masses -- 6.2431 2.1109 3.4586 Frc consts -- 0.1128 0.0426 0.0751 IR Inten -- 6.3347 1.0128 0.2839 Atom AN X Y Z X Y Z X Y Z 1 22 0.01 0.06 -0.01 0.02 0.04 0.01 -0.02 -0.08 0.00 2 16 0.10 0.15 0.03 0.00 -0.00 -0.01 0.03 -0.01 0.11 3 16 -0.03 -0.11 0.15 0.00 -0.00 -0.01 -0.02 -0.02 0.07 4 16 0.00 -0.02 0.00 0.01 -0.01 -0.02 -0.00 0.01 -0.00 5 16 0.03 -0.11 -0.14 -0.01 -0.00 0.02 0.02 -0.01 -0.06 6 16 -0.12 0.14 -0.05 0.00 0.01 0.05 -0.04 0.02 -0.09 7 15 -0.01 0.00 0.00 0.01 0.01 -0.04 0.01 -0.01 -0.03 8 15 0.04 -0.00 0.01 0.02 0.01 -0.01 -0.04 -0.01 -0.00 9 7 0.01 0.03 0.04 0.03 0.05 -0.07 -0.01 -0.07 -0.05 10 7 0.04 -0.01 -0.01 0.02 0.01 -0.00 -0.03 -0.03 -0.01 11 6 -0.00 -0.02 -0.00 -0.03 -0.05 -0.02 -0.01 0.01 -0.02 12 6 -0.02 -0.02 0.02 0.00 -0.07 -0.00 -0.01 0.02 -0.04 13 1 -0.02 -0.03 0.02 0.10 -0.11 -0.03 0.02 0.03 -0.04 14 1 -0.03 -0.03 0.02 -0.01 -0.07 0.09 -0.02 0.01 -0.02 15 1 -0.02 -0.01 0.02 -0.04 -0.04 -0.07 -0.02 0.03 -0.06 16 6 0.01 -0.01 -0.00 -0.04 -0.06 -0.03 -0.02 0.00 0.00 17 1 0.01 -0.00 -0.00 -0.10 -0.12 -0.00 -0.05 -0.01 0.01 18 1 0.01 0.00 -0.01 -0.00 -0.01 0.04 -0.00 0.00 0.03 19 1 0.02 -0.01 0.00 -0.02 -0.05 -0.10 -0.03 0.01 -0.02 20 6 0.00 -0.04 -0.00 -0.04 -0.05 -0.04 -0.02 0.04 -0.02 21 1 0.02 -0.12 -0.01 -0.11 0.25 -0.00 -0.06 0.22 -0.00 22 1 -0.04 -0.01 -0.05 0.16 -0.18 0.15 0.09 -0.04 0.10 23 1 0.03 -0.01 0.05 -0.17 -0.20 -0.26 -0.09 -0.04 -0.16 24 6 0.01 0.00 -0.00 0.01 -0.01 0.05 -0.01 -0.02 0.00 25 6 0.01 -0.02 -0.02 0.00 0.03 0.09 -0.03 0.04 0.04 26 1 0.06 -0.04 -0.03 -0.10 0.07 0.09 -0.15 0.08 0.05 27 1 -0.02 -0.05 -0.05 0.06 0.09 0.14 0.04 0.12 0.09 28 1 0.00 0.00 -0.00 0.02 -0.03 0.04 -0.02 -0.02 0.00 29 6 0.03 -0.03 -0.02 0.00 -0.08 0.05 -0.03 -0.02 0.03 30 1 0.01 -0.02 0.01 0.22 -0.16 -0.06 0.15 -0.07 -0.10 31 1 0.05 -0.07 -0.03 -0.07 0.15 0.10 -0.10 0.21 0.07 32 1 0.04 0.00 -0.07 -0.15 -0.28 0.13 -0.15 -0.19 0.14 33 6 0.04 0.03 0.03 0.03 0.00 0.08 -0.05 -0.07 -0.02 34 1 0.08 0.02 0.03 0.07 -0.08 0.25 -0.08 -0.09 0.06 35 1 0.03 0.06 0.04 0.11 0.18 0.04 0.00 -0.03 -0.05 36 1 0.05 0.04 0.04 -0.08 -0.07 -0.04 -0.09 -0.12 -0.08 37 6 -0.01 -0.02 -0.02 0.02 0.03 -0.03 0.01 0.05 0.01 38 6 -0.01 -0.00 -0.01 0.03 0.04 -0.06 0.00 0.03 -0.00 39 1 -0.01 -0.01 -0.02 0.02 0.11 -0.02 0.02 0.08 0.05 40 1 0.02 -0.00 0.02 0.05 0.06 -0.14 -0.02 0.04 -0.09 41 1 -0.01 0.03 -0.02 0.03 -0.02 -0.04 -0.00 -0.06 0.02 42 6 -0.01 -0.02 -0.04 -0.00 0.02 0.01 -0.01 0.04 0.06 43 1 0.01 -0.03 -0.01 0.03 0.04 0.08 -0.02 0.06 0.06 44 1 -0.05 -0.02 -0.03 -0.08 -0.01 0.03 -0.00 0.03 0.05 45 1 0.00 -0.02 -0.07 0.02 0.02 -0.04 -0.02 0.03 0.07 46 6 -0.01 -0.04 -0.02 0.02 0.06 -0.03 0.03 0.10 0.01 47 1 -0.03 -0.03 -0.02 0.02 0.07 -0.01 0.06 0.08 0.03 48 1 -0.02 -0.07 -0.02 0.02 0.06 -0.03 0.04 0.13 -0.00 49 1 0.01 -0.04 -0.02 0.02 0.06 -0.05 -0.00 0.09 -0.00 50 6 -0.02 0.03 0.02 -0.00 0.00 -0.01 0.01 -0.01 0.01 51 6 -0.04 0.02 0.05 -0.01 -0.01 -0.00 0.05 0.05 -0.02 52 1 -0.13 -0.18 -0.03 -0.02 -0.01 -0.00 0.15 0.20 0.04 53 1 -0.07 0.07 0.28 -0.01 -0.01 0.00 0.05 0.03 -0.21 54 1 0.08 0.16 -0.08 -0.01 -0.01 -0.00 -0.01 -0.05 0.08 55 6 -0.04 0.03 -0.04 -0.01 0.00 -0.02 0.06 -0.06 0.04 56 1 -0.12 0.06 -0.03 -0.02 0.01 -0.02 0.17 -0.12 0.02 57 1 0.01 0.01 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.03 58 1 -0.01 0.02 -0.12 -0.00 -0.00 -0.04 0.03 -0.06 0.16 59 6 -0.04 0.01 0.03 -0.01 -0.00 -0.01 -0.01 -0.02 0.01 60 1 -0.02 -0.01 0.02 -0.01 -0.00 -0.01 -0.05 -0.03 0.01 61 1 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.01 -0.02 62 1 -0.05 0.02 0.04 -0.02 0.00 -0.01 0.02 -0.04 0.04 63 6 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.01 -0.00 64 6 -0.01 0.04 -0.05 -0.01 0.00 0.02 0.02 0.00 -0.04 65 1 -0.02 0.15 -0.17 -0.02 -0.01 0.03 0.04 -0.01 -0.03 66 1 -0.03 0.09 0.08 -0.01 -0.00 0.01 0.04 0.00 -0.07 67 1 0.02 -0.10 -0.11 -0.01 0.02 0.03 -0.00 0.02 -0.05 68 6 0.03 0.01 0.02 -0.03 -0.01 -0.01 0.05 0.03 0.03 69 1 0.27 -0.03 0.07 -0.02 -0.02 0.00 0.03 0.05 0.00 70 1 -0.06 0.23 0.10 -0.03 0.02 -0.03 0.06 -0.03 0.05 71 1 -0.11 -0.14 -0.10 -0.05 -0.03 -0.02 0.10 0.07 0.05 72 6 -0.07 -0.07 -0.03 -0.02 -0.01 0.00 0.02 0.03 0.03 73 1 -0.21 -0.13 -0.01 -0.01 -0.00 0.00 0.11 0.06 0.02 74 1 -0.04 0.00 0.05 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 75 1 -0.01 -0.14 -0.15 -0.02 -0.03 0.02 -0.01 0.05 0.12 76 6 0.01 -0.04 0.02 -0.01 -0.01 0.00 0.00 0.04 -0.02 77 6 0.01 -0.02 -0.01 -0.03 -0.01 0.02 0.06 0.04 -0.05 78 1 0.01 -0.02 -0.02 0.00 0.00 -0.01 -0.03 0.01 0.03 79 1 0.01 -0.02 -0.02 -0.03 -0.03 0.08 0.05 0.09 -0.19 80 1 0.02 -0.00 -0.00 -0.09 -0.01 0.00 0.21 0.04 -0.01 81 6 0.03 -0.06 0.08 0.00 -0.03 -0.00 -0.00 0.08 0.01 82 1 0.00 -0.10 0.02 -0.01 -0.04 0.01 0.01 0.10 0.03 83 1 0.05 0.02 0.09 0.00 -0.05 -0.01 0.01 0.06 0.00 84 1 0.05 -0.11 0.15 0.01 -0.03 -0.02 -0.03 0.09 -0.00 85 6 -0.04 -0.06 0.01 -0.02 -0.00 0.01 0.01 0.03 -0.02 86 1 -0.03 -0.06 0.01 -0.03 -0.01 0.01 0.01 0.03 -0.02 87 1 -0.06 -0.07 0.03 -0.02 -0.00 0.01 0.00 0.03 -0.02 88 1 -0.04 -0.07 -0.03 -0.02 0.01 -0.00 0.01 0.03 -0.02 25 26 27 A A A Frequencies -- 193.4457 202.0399 208.6073 Red. masses -- 3.0543 2.1651 1.9227 Frc consts -- 0.0673 0.0521 0.0493 IR Inten -- 3.2330 1.9528 2.5349 Atom AN X Y Z X Y Z X Y Z 1 22 0.06 -0.04 0.00 -0.02 -0.00 -0.00 0.03 0.01 0.00 2 16 0.01 -0.00 0.04 -0.00 -0.01 -0.01 0.00 0.02 -0.00 3 16 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.00 0.01 4 16 0.00 0.01 -0.01 -0.01 0.00 0.03 0.01 -0.00 -0.03 5 16 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.00 6 16 -0.01 -0.02 -0.05 0.00 -0.00 -0.01 -0.00 -0.01 0.00 7 15 0.06 -0.02 0.01 0.00 0.02 0.01 0.02 -0.01 0.01 8 15 0.02 0.01 -0.00 -0.03 -0.01 0.01 0.01 0.01 0.00 9 7 0.08 0.01 0.03 0.02 0.04 0.04 0.03 0.01 -0.02 10 7 0.05 -0.05 -0.01 -0.03 0.01 0.03 0.01 0.02 0.01 11 6 -0.01 -0.03 0.04 0.01 -0.04 0.03 -0.04 -0.03 0.00 12 6 0.00 -0.02 0.02 0.05 -0.05 0.01 -0.04 -0.02 -0.05 13 1 0.04 -0.01 0.01 0.15 -0.07 -0.01 -0.12 0.06 -0.02 14 1 -0.01 -0.03 0.04 0.04 -0.05 0.09 -0.01 -0.00 -0.16 15 1 -0.02 -0.02 -0.02 0.00 -0.04 -0.07 0.01 -0.08 -0.00 16 6 -0.05 -0.05 0.12 -0.01 -0.06 0.08 -0.02 -0.03 -0.04 17 1 -0.17 -0.10 0.17 -0.17 -0.15 0.14 0.15 0.09 -0.10 18 1 0.03 0.00 0.23 0.08 0.03 0.23 -0.13 -0.12 -0.21 19 1 -0.02 -0.04 0.02 0.04 -0.05 -0.07 -0.07 -0.04 0.14 20 6 -0.08 0.04 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 0.02 21 1 -0.15 0.16 0.02 -0.08 0.20 0.04 0.02 -0.14 -0.00 22 1 -0.03 0.01 0.05 0.12 -0.11 0.14 -0.15 0.07 -0.05 23 1 -0.09 0.01 -0.15 -0.10 -0.12 -0.16 0.05 0.08 0.12 24 6 -0.01 0.02 -0.02 0.01 0.05 -0.02 -0.01 -0.00 -0.00 25 6 0.01 0.02 -0.00 0.05 0.04 -0.01 0.00 0.00 0.02 26 1 0.02 0.01 0.01 0.05 0.03 0.01 0.05 -0.03 0.04 27 1 0.01 0.02 -0.01 0.05 0.03 0.01 -0.03 -0.02 -0.03 28 1 0.02 0.04 -0.00 0.07 0.06 -0.02 -0.01 0.06 0.04 29 6 -0.05 0.06 0.02 0.00 0.03 -0.02 -0.04 -0.01 0.02 30 1 -0.19 0.11 0.09 -0.11 0.06 0.08 -0.11 0.01 0.08 31 1 -0.06 -0.05 -0.03 0.02 -0.11 -0.07 -0.05 -0.08 -0.02 32 1 0.04 0.17 0.02 0.08 0.13 -0.08 0.01 0.05 0.02 33 6 -0.02 0.02 -0.06 0.05 0.10 -0.01 -0.02 -0.02 -0.01 34 1 -0.01 0.03 -0.08 0.10 0.06 0.06 -0.04 0.01 -0.08 35 1 -0.02 0.01 -0.06 0.07 0.18 -0.01 -0.07 -0.10 0.02 36 1 -0.01 0.05 -0.04 0.01 0.07 -0.04 0.04 0.01 0.05 37 6 -0.00 0.01 -0.03 -0.01 -0.02 -0.02 0.05 0.03 0.03 38 6 0.02 0.09 -0.04 -0.01 -0.01 -0.01 0.09 0.12 -0.02 39 1 -0.01 0.10 -0.06 -0.01 -0.09 -0.07 0.03 0.25 0.03 40 1 0.07 0.09 -0.01 -0.01 -0.03 0.10 0.16 0.15 -0.13 41 1 0.02 0.13 -0.04 0.01 0.08 -0.04 0.08 0.05 0.00 42 6 -0.10 0.01 -0.06 -0.01 -0.01 -0.09 0.01 0.03 -0.01 43 1 -0.11 0.04 -0.05 0.03 -0.02 -0.05 -0.17 0.05 -0.21 44 1 -0.14 0.02 -0.06 -0.09 0.02 -0.08 0.25 0.09 -0.06 45 1 -0.11 -0.06 -0.08 0.00 -0.01 -0.15 -0.09 -0.05 0.19 46 6 -0.04 -0.05 -0.02 -0.02 -0.08 -0.02 -0.00 -0.05 0.05 47 1 -0.08 -0.04 -0.05 -0.04 -0.08 -0.05 -0.02 -0.09 -0.02 48 1 -0.05 -0.08 0.01 -0.02 -0.11 -0.02 -0.01 -0.04 0.09 49 1 -0.02 -0.05 -0.01 0.00 -0.08 0.00 -0.04 -0.07 0.10 50 6 -0.01 0.03 0.01 0.01 -0.04 -0.00 0.01 -0.04 -0.02 51 6 -0.04 -0.02 0.02 0.03 0.01 -0.01 0.01 -0.02 0.00 52 1 -0.09 -0.11 -0.02 0.11 0.17 0.05 0.06 0.13 0.06 53 1 -0.03 -0.02 0.12 0.03 -0.00 -0.19 0.03 -0.05 -0.15 54 1 -0.02 0.04 -0.05 -0.02 -0.09 0.10 -0.05 -0.13 0.11 55 6 -0.03 0.05 0.02 0.04 -0.07 0.04 0.01 -0.04 -0.01 56 1 -0.05 0.07 0.03 0.13 -0.10 0.03 0.05 -0.06 -0.02 57 1 -0.02 0.04 0.04 0.00 -0.05 -0.00 -0.02 -0.03 -0.03 58 1 -0.03 0.05 -0.01 0.01 -0.08 0.13 0.00 -0.03 0.04 59 6 0.02 0.03 0.02 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 60 1 0.09 0.04 0.01 -0.09 -0.01 -0.01 -0.09 -0.01 -0.02 61 1 0.01 0.00 0.08 -0.02 0.00 -0.09 -0.02 -0.00 -0.11 62 1 -0.00 0.05 -0.01 -0.01 -0.04 -0.01 -0.01 -0.04 -0.02 63 6 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.03 0.00 64 6 -0.00 -0.03 0.04 -0.02 0.05 -0.02 -0.03 0.05 0.01 65 1 0.01 -0.06 0.07 -0.03 0.04 -0.02 -0.04 0.02 0.05 66 1 -0.01 -0.06 -0.01 -0.00 0.06 -0.03 -0.01 0.05 -0.02 67 1 0.00 0.00 0.05 -0.03 0.07 -0.02 -0.04 0.10 0.03 68 6 -0.07 0.02 -0.03 0.04 0.01 0.01 0.01 -0.02 -0.01 69 1 -0.25 0.05 -0.07 0.16 -0.02 0.04 0.08 -0.05 0.03 70 1 -0.00 -0.13 -0.11 0.00 0.09 0.07 -0.01 0.04 0.02 71 1 0.00 0.12 0.08 0.01 -0.05 -0.07 -0.01 -0.06 -0.08 72 6 0.03 0.04 -0.04 -0.04 0.01 0.04 -0.04 0.02 0.05 73 1 0.06 0.08 -0.06 -0.04 -0.02 0.06 -0.03 -0.01 0.07 74 1 0.04 -0.00 -0.06 -0.06 0.04 0.05 -0.08 0.05 0.06 75 1 0.01 0.06 -0.01 -0.03 -0.00 0.04 -0.05 0.01 0.07 76 6 0.01 -0.00 -0.01 -0.02 0.01 -0.00 -0.01 -0.01 0.01 77 6 -0.08 -0.02 0.03 0.03 0.03 -0.04 -0.02 0.02 -0.02 78 1 -0.20 -0.07 0.11 0.11 0.06 -0.10 0.03 0.03 -0.07 79 1 -0.11 0.10 -0.02 0.05 -0.05 0.00 -0.01 -0.01 0.03 80 1 0.00 -0.09 0.04 -0.04 0.08 -0.05 -0.07 0.06 -0.03 81 6 0.02 -0.08 -0.07 -0.02 0.05 0.02 -0.01 -0.00 0.02 82 1 -0.01 -0.13 -0.14 -0.00 0.08 0.08 -0.01 0.00 0.03 83 1 -0.01 -0.04 -0.06 -0.00 0.00 0.02 -0.01 -0.01 0.02 84 1 0.10 -0.12 -0.04 -0.07 0.08 -0.00 -0.02 0.00 0.01 85 6 0.02 0.05 0.01 -0.01 -0.04 -0.02 -0.01 -0.05 -0.01 86 1 0.02 0.05 0.04 -0.02 -0.05 -0.05 -0.03 -0.06 -0.04 87 1 0.02 0.07 -0.01 0.00 -0.06 -0.01 0.00 -0.07 0.01 88 1 0.02 0.06 0.02 -0.01 -0.04 -0.02 -0.02 -0.04 -0.01 28 29 30 A A A Frequencies -- 210.8982 212.4797 217.6818 Red. masses -- 3.0145 2.8870 2.5512 Frc consts -- 0.0790 0.0768 0.0712 IR Inten -- 6.3312 6.1139 0.5509 Atom AN X Y Z X Y Z X Y Z 1 22 -0.05 -0.01 -0.00 0.06 0.01 0.00 -0.01 0.02 -0.00 2 16 0.01 -0.02 0.00 0.01 0.03 -0.01 0.01 0.02 -0.02 3 16 0.02 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 4 16 -0.01 0.00 0.05 0.01 -0.00 -0.02 -0.00 -0.01 0.01 5 16 0.02 -0.01 -0.02 -0.01 -0.00 0.01 0.00 -0.01 -0.00 6 16 -0.00 0.02 -0.02 -0.01 -0.01 -0.00 -0.01 0.01 0.00 7 15 -0.02 0.03 0.01 0.02 -0.02 -0.00 -0.02 -0.01 -0.01 8 15 -0.02 -0.03 0.01 0.03 0.01 0.02 0.01 -0.02 0.02 9 7 0.02 0.09 0.00 0.02 -0.02 0.00 -0.04 -0.04 -0.02 10 7 0.02 -0.09 0.05 0.03 0.01 0.08 0.00 0.00 0.08 11 6 -0.03 -0.01 -0.01 0.04 0.06 0.01 -0.01 -0.02 -0.01 12 6 -0.04 -0.03 0.06 -0.00 0.05 0.07 0.03 -0.00 -0.10 13 1 -0.12 -0.06 0.07 -0.01 -0.01 0.07 0.09 0.05 -0.10 14 1 -0.02 -0.02 0.02 -0.02 0.04 0.11 0.02 -0.01 -0.09 15 1 -0.01 -0.04 0.12 -0.00 0.10 0.10 -0.00 -0.02 -0.16 16 6 -0.00 -0.00 -0.09 0.03 0.07 0.04 -0.02 -0.03 -0.01 17 1 0.13 0.05 -0.14 -0.05 0.01 0.07 -0.01 -0.02 -0.02 18 1 -0.08 -0.04 -0.21 0.08 0.11 0.11 -0.03 -0.04 -0.02 19 1 -0.03 -0.01 0.01 0.05 0.07 -0.05 -0.02 -0.03 0.00 20 6 -0.01 -0.08 -0.02 0.00 0.03 -0.05 0.02 0.04 0.04 21 1 0.04 -0.29 -0.04 -0.03 -0.03 -0.03 0.02 0.20 0.04 22 1 -0.12 0.00 -0.15 0.01 0.04 -0.11 0.08 -0.02 0.17 23 1 0.06 0.01 0.15 0.01 0.03 -0.04 -0.03 -0.02 -0.05 24 6 -0.02 0.02 0.06 -0.01 -0.04 0.02 0.02 -0.00 -0.04 25 6 -0.03 -0.03 0.02 -0.07 -0.05 -0.03 0.07 0.02 0.03 26 1 0.03 -0.03 -0.02 -0.07 -0.02 -0.08 0.05 -0.00 0.08 27 1 -0.07 -0.07 -0.01 -0.06 -0.04 -0.04 0.09 0.03 0.05 28 1 -0.05 -0.03 0.04 -0.10 -0.10 -0.03 0.11 0.06 0.01 29 6 0.01 -0.00 0.04 0.04 0.03 -0.01 -0.04 -0.05 -0.01 30 1 0.02 -0.00 0.03 0.05 0.04 -0.08 -0.01 -0.07 0.02 31 1 0.03 -0.00 0.05 0.07 0.08 0.04 -0.08 -0.04 -0.03 32 1 0.01 -0.00 0.02 0.02 0.01 -0.01 -0.05 -0.07 0.01 33 6 0.03 0.07 0.10 -0.03 -0.06 0.01 -0.00 -0.02 -0.08 34 1 0.08 0.05 0.09 -0.06 -0.03 -0.04 -0.04 -0.02 -0.06 35 1 0.01 0.10 0.12 -0.05 -0.12 0.01 0.02 -0.03 -0.10 36 1 0.03 0.09 0.12 -0.01 -0.03 0.04 -0.02 -0.04 -0.11 37 6 0.02 -0.03 -0.04 -0.03 -0.02 -0.04 0.00 0.03 0.07 38 6 0.04 0.03 -0.06 -0.04 -0.04 -0.03 -0.01 0.00 0.08 39 1 0.01 0.12 -0.02 -0.02 -0.09 -0.05 0.01 -0.02 0.07 40 1 0.11 0.05 -0.13 -0.07 -0.06 0.02 -0.04 -0.00 0.08 41 1 0.02 -0.01 -0.04 -0.05 -0.01 -0.04 0.01 -0.01 0.07 42 6 0.04 -0.03 -0.03 -0.04 -0.03 0.05 0.01 0.04 0.01 43 1 0.00 -0.02 -0.06 0.08 -0.01 0.23 -0.03 0.02 -0.06 44 1 0.10 -0.05 -0.03 -0.23 -0.11 0.10 0.07 0.10 -0.01 45 1 0.02 -0.02 0.03 0.03 0.01 -0.09 -0.01 0.01 0.04 46 6 0.01 -0.02 -0.04 -0.01 0.08 -0.05 0.00 -0.03 0.08 47 1 0.01 -0.02 -0.04 -0.03 0.15 0.02 0.02 -0.07 0.03 48 1 0.01 -0.01 -0.04 -0.02 0.06 -0.05 0.01 -0.01 0.07 49 1 0.01 -0.01 -0.06 0.04 0.12 -0.12 -0.03 -0.05 0.12 50 6 -0.03 -0.01 0.05 -0.01 -0.05 0.00 -0.02 -0.01 0.03 51 6 -0.01 0.01 0.02 -0.01 -0.05 0.02 -0.02 -0.03 -0.01 52 1 0.01 0.01 0.03 0.01 0.06 0.07 -0.08 -0.26 -0.09 53 1 -0.01 0.01 0.00 0.02 -0.08 -0.08 -0.04 0.01 0.21 54 1 -0.03 0.00 0.02 -0.06 -0.13 0.10 0.06 0.12 -0.17 55 6 0.02 -0.05 0.15 0.02 -0.08 0.05 -0.01 -0.02 0.07 56 1 0.15 -0.06 0.15 0.10 -0.08 0.05 -0.01 0.03 0.08 57 1 -0.00 -0.03 0.12 -0.01 -0.07 0.04 0.03 -0.04 0.11 58 1 -0.02 -0.09 0.26 -0.01 -0.09 0.13 -0.01 -0.05 0.03 59 6 0.00 0.03 0.03 -0.04 -0.02 -0.03 0.04 -0.01 0.05 60 1 0.03 0.05 0.04 -0.09 0.01 -0.01 0.11 -0.01 0.03 61 1 -0.00 0.02 0.05 -0.03 -0.01 -0.09 0.03 -0.03 0.12 62 1 -0.00 0.02 -0.02 -0.03 -0.03 -0.03 0.01 0.00 0.00 63 6 -0.01 0.03 -0.03 -0.00 0.07 -0.00 0.04 0.02 0.01 64 6 -0.00 0.00 0.01 -0.04 0.11 0.10 0.01 0.05 0.11 65 1 -0.00 -0.05 0.06 -0.12 0.02 0.19 -0.07 0.01 0.14 66 1 -0.01 -0.03 -0.04 -0.02 0.10 0.03 0.01 0.06 0.11 67 1 0.01 0.06 0.05 -0.04 0.24 0.17 0.04 0.12 0.16 68 6 -0.04 0.08 -0.03 -0.02 0.03 -0.03 -0.03 0.07 0.01 69 1 -0.21 0.14 -0.09 -0.01 0.00 0.00 -0.03 0.09 -0.02 70 1 0.03 -0.08 -0.07 -0.02 0.05 -0.04 -0.03 0.09 -0.02 71 1 0.06 0.20 0.09 -0.03 0.01 -0.07 -0.05 0.06 0.04 72 6 0.04 0.06 -0.08 -0.04 0.04 -0.01 0.04 -0.00 -0.09 73 1 0.09 0.12 -0.11 -0.07 0.02 0.00 -0.03 0.03 -0.12 74 1 0.03 0.01 -0.13 -0.06 0.07 0.01 0.06 -0.02 -0.09 75 1 0.01 0.09 -0.03 -0.03 0.01 -0.02 0.06 -0.04 -0.13 76 6 0.03 0.00 -0.05 -0.00 -0.03 -0.03 -0.01 -0.03 -0.08 77 6 0.03 -0.00 -0.04 -0.03 0.00 -0.07 0.01 -0.05 -0.06 78 1 -0.00 -0.01 -0.02 0.06 0.02 -0.17 0.10 -0.00 -0.09 79 1 0.02 0.02 -0.08 -0.01 -0.06 0.04 0.03 -0.12 0.03 80 1 0.06 -0.01 -0.04 -0.16 0.06 -0.09 -0.08 -0.05 -0.08 81 6 0.04 -0.02 -0.06 -0.00 -0.03 -0.02 -0.02 0.02 -0.06 82 1 0.02 -0.02 -0.03 0.02 0.00 0.06 0.03 0.11 0.11 83 1 0.05 -0.05 -0.07 0.02 -0.10 -0.03 0.04 -0.11 -0.08 84 1 0.05 -0.01 -0.08 -0.05 0.02 -0.07 -0.14 0.13 -0.15 85 6 0.04 0.02 -0.04 -0.01 -0.08 -0.05 -0.02 -0.01 -0.07 86 1 0.03 0.02 -0.02 -0.03 -0.10 -0.08 -0.01 -0.01 -0.04 87 1 0.04 0.04 -0.05 0.02 -0.10 -0.04 -0.04 0.01 -0.08 88 1 0.03 0.04 -0.03 -0.01 -0.05 -0.05 -0.02 -0.01 -0.08 31 32 33 A A A Frequencies -- 225.1925 230.0457 236.5137 Red. masses -- 2.4656 1.7762 3.2063 Frc consts -- 0.0737 0.0554 0.1057 IR Inten -- 0.7511 0.1380 0.3054 Atom AN X Y Z X Y Z X Y Z 1 22 0.01 -0.02 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.01 2 16 0.00 -0.01 0.02 -0.00 0.02 -0.02 -0.03 -0.08 -0.02 3 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.01 -0.03 4 16 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.04 0.00 0.14 5 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.01 -0.05 6 16 0.00 -0.03 -0.04 0.01 -0.01 0.00 -0.03 0.06 -0.05 7 15 0.02 0.00 0.01 -0.02 -0.03 -0.00 0.00 -0.01 -0.01 8 15 -0.01 0.01 0.01 0.01 0.00 0.00 0.02 -0.01 -0.00 9 7 0.03 0.01 0.02 -0.02 -0.04 0.07 0.00 -0.02 0.01 10 7 -0.04 0.06 0.02 0.01 -0.00 -0.00 0.01 0.01 0.02 11 6 0.00 -0.00 0.02 0.04 -0.03 -0.00 -0.00 -0.01 -0.00 12 6 -0.03 -0.01 0.06 0.01 0.01 -0.08 -0.02 0.00 -0.02 13 1 -0.10 -0.02 0.08 -0.08 0.10 -0.06 -0.04 0.03 -0.01 14 1 -0.01 -0.00 0.02 0.02 0.00 -0.21 -0.02 -0.01 -0.05 15 1 0.01 -0.02 0.12 0.05 -0.04 -0.04 -0.01 -0.00 -0.00 16 6 0.00 0.00 0.02 0.03 -0.03 0.11 -0.00 -0.00 0.02 17 1 0.02 0.02 0.02 0.03 0.11 0.10 0.01 0.03 0.02 18 1 -0.01 -0.01 0.00 0.03 -0.13 0.09 -0.01 -0.03 0.00 19 1 -0.00 -0.00 0.05 0.00 -0.04 0.25 -0.01 -0.01 0.07 20 6 -0.02 -0.03 -0.02 0.04 0.00 0.02 -0.00 0.00 0.00 21 1 -0.02 -0.16 -0.02 0.08 -0.06 0.00 0.01 -0.03 -0.00 22 1 -0.09 0.02 -0.11 -0.02 0.04 -0.01 -0.03 0.02 -0.01 23 1 0.03 0.02 0.06 0.08 0.05 0.08 0.02 0.03 0.02 24 6 -0.02 0.01 0.03 -0.03 0.02 -0.04 -0.00 -0.01 -0.01 25 6 -0.04 -0.00 -0.00 -0.04 0.01 -0.05 -0.00 0.01 0.00 26 1 -0.04 0.02 -0.03 -0.06 0.03 -0.07 -0.03 0.02 0.01 27 1 -0.04 -0.00 -0.00 -0.03 0.02 -0.03 0.01 0.03 0.01 28 1 -0.06 -0.03 -0.00 -0.03 -0.01 -0.07 -0.00 -0.00 -0.00 29 6 -0.01 0.05 0.03 -0.02 0.01 -0.04 -0.01 -0.00 0.01 30 1 0.02 0.05 -0.02 0.16 -0.04 -0.17 0.04 -0.01 -0.04 31 1 -0.01 0.10 0.05 -0.08 0.23 0.01 -0.04 0.07 0.02 32 1 -0.02 0.02 0.05 -0.15 -0.16 0.05 -0.04 -0.05 0.05 33 6 -0.01 0.04 0.05 0.03 0.09 0.05 -0.00 -0.01 -0.00 34 1 0.03 0.02 0.07 0.16 -0.04 0.28 0.01 -0.03 0.06 35 1 -0.00 0.08 0.06 0.10 0.37 0.06 0.02 0.05 -0.01 36 1 -0.02 0.04 0.04 -0.07 -0.01 -0.07 -0.04 -0.04 -0.04 37 6 0.01 -0.02 -0.06 -0.02 -0.01 -0.01 0.00 0.01 -0.00 38 6 0.03 0.03 -0.07 -0.03 -0.02 0.01 0.00 0.01 -0.01 39 1 0.01 0.11 -0.02 0.01 0.11 0.15 0.01 0.06 0.03 40 1 0.08 0.05 -0.14 -0.01 0.01 -0.17 0.01 0.02 -0.09 41 1 -0.00 -0.01 -0.04 -0.09 -0.19 0.08 -0.01 -0.06 0.01 42 6 -0.01 -0.03 -0.03 -0.02 -0.01 -0.00 -0.01 0.00 0.01 43 1 -0.05 0.00 -0.05 -0.14 0.00 -0.15 -0.02 0.01 -0.00 44 1 0.04 -0.06 -0.02 0.17 0.02 -0.04 0.01 0.00 0.00 45 1 -0.03 -0.04 0.03 -0.08 -0.04 0.16 -0.01 -0.00 0.02 46 6 0.01 0.00 -0.06 0.02 0.02 -0.02 0.01 0.02 -0.01 47 1 0.02 0.01 -0.04 0.09 -0.02 0.01 0.02 0.02 0.00 48 1 0.01 0.02 -0.06 0.04 0.11 -0.05 0.01 0.04 -0.01 49 1 0.00 0.01 -0.08 -0.04 0.01 -0.02 -0.01 0.02 -0.01 50 6 0.02 0.01 -0.01 -0.01 0.00 0.00 0.05 -0.04 -0.04 51 6 0.02 -0.01 -0.07 -0.01 -0.01 0.01 0.03 -0.02 0.07 52 1 0.00 -0.17 -0.13 -0.00 0.03 0.03 -0.11 -0.15 0.01 53 1 -0.00 0.02 0.08 0.01 -0.02 -0.03 -0.01 0.03 0.28 54 1 0.08 0.10 -0.19 -0.04 -0.04 0.04 0.17 0.08 -0.00 55 6 -0.00 0.04 -0.06 -0.00 -0.00 0.01 0.02 -0.01 -0.06 56 1 -0.10 0.06 -0.06 0.02 -0.02 0.00 -0.23 0.21 0.01 57 1 0.03 0.02 -0.03 -0.01 0.01 -0.01 0.16 -0.15 0.17 58 1 0.02 0.05 -0.16 -0.01 -0.00 0.04 0.08 -0.05 -0.37 59 6 0.07 -0.04 0.04 -0.01 0.00 0.00 0.01 0.04 -0.13 60 1 0.13 -0.07 0.01 -0.03 -0.00 0.01 0.06 0.14 -0.08 61 1 0.07 -0.04 0.11 -0.01 0.01 -0.01 -0.01 -0.03 -0.15 62 1 0.06 -0.03 0.04 -0.00 -0.00 0.02 -0.04 0.07 -0.22 63 6 0.06 -0.03 0.05 -0.00 0.01 0.00 0.01 0.03 -0.02 64 6 0.04 0.00 0.07 -0.00 0.01 0.01 -0.01 0.05 0.04 65 1 -0.01 0.03 0.03 0.00 -0.01 0.03 -0.05 0.03 0.06 66 1 0.05 0.04 0.12 0.00 -0.00 -0.02 -0.02 0.04 0.06 67 1 0.05 -0.01 0.06 -0.01 0.03 0.01 0.03 0.07 0.08 68 6 0.04 0.01 0.07 -0.01 0.01 -0.00 0.02 -0.03 -0.05 69 1 0.23 -0.01 0.09 -0.05 0.01 -0.01 -0.09 -0.04 -0.04 70 1 -0.04 0.19 0.12 0.01 -0.03 -0.02 0.07 -0.14 -0.09 71 1 -0.09 -0.11 0.00 0.01 0.03 0.02 0.10 0.04 -0.04 72 6 0.05 -0.06 -0.01 -0.00 0.01 -0.00 -0.00 0.03 0.01 73 1 -0.04 -0.06 -0.01 0.03 0.02 -0.01 -0.03 -0.01 0.04 74 1 0.09 -0.05 0.02 -0.02 -0.01 -0.02 -0.00 0.07 0.05 75 1 0.08 -0.08 -0.09 -0.01 0.00 0.03 0.01 0.03 -0.02 76 6 -0.06 -0.01 -0.04 0.01 -0.00 -0.01 -0.02 -0.02 0.06 77 6 -0.00 -0.04 -0.01 0.00 -0.00 -0.01 -0.07 0.03 0.01 78 1 0.07 0.01 -0.01 -0.00 -0.00 -0.01 -0.16 -0.04 -0.00 79 1 0.02 -0.11 0.05 0.00 0.01 -0.00 -0.09 0.12 -0.06 80 1 -0.07 -0.06 -0.03 0.00 -0.00 -0.01 -0.00 0.06 0.03 81 6 -0.10 0.11 -0.02 0.02 -0.02 -0.01 -0.05 0.05 0.03 82 1 -0.00 0.24 0.16 0.01 -0.04 -0.02 0.01 0.11 0.05 83 1 -0.05 -0.03 -0.04 0.02 -0.02 -0.01 -0.09 0.02 0.02 84 1 -0.26 0.23 -0.13 0.04 -0.03 0.00 -0.11 0.09 -0.00 85 6 -0.07 0.01 -0.04 0.00 0.00 -0.00 0.05 -0.06 0.05 86 1 -0.05 0.03 -0.01 -0.01 -0.01 0.00 0.04 -0.06 -0.02 87 1 -0.10 0.03 -0.04 0.01 0.00 -0.01 0.09 -0.08 0.05 88 1 -0.06 -0.01 -0.05 -0.00 0.02 -0.00 0.06 -0.06 0.10 34 35 36 A A A Frequencies -- 240.8636 254.2716 256.0391 Red. masses -- 3.1796 1.8258 1.8841 Frc consts -- 0.1087 0.0696 0.0728 IR Inten -- 2.1665 0.3871 1.5696 Atom AN X Y Z X Y Z X Y Z 1 22 0.03 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 2 16 -0.04 -0.06 -0.05 -0.00 0.01 -0.01 0.00 0.00 0.00 3 16 0.04 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 4 16 -0.04 -0.00 0.14 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 5 16 0.04 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 16 -0.03 0.08 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 7 15 0.02 -0.02 0.00 0.01 0.00 -0.00 -0.02 -0.04 0.01 8 15 0.00 0.03 -0.00 -0.01 0.01 -0.05 -0.01 -0.01 -0.01 9 7 0.02 -0.01 0.01 0.00 -0.00 0.01 0.02 0.04 -0.04 10 7 0.02 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 11 6 0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 0.02 0.01 12 6 0.00 0.02 -0.02 -0.00 -0.00 0.01 0.02 0.04 -0.08 13 1 -0.01 0.04 -0.02 -0.02 -0.01 0.02 0.14 0.06 -0.10 14 1 0.00 0.01 -0.04 0.00 -0.00 -0.00 -0.01 0.02 -0.01 15 1 0.01 0.01 -0.02 0.01 -0.00 0.03 -0.04 0.04 -0.18 16 6 0.01 0.01 0.04 0.01 -0.00 0.01 -0.01 0.03 0.01 17 1 0.02 0.05 0.03 -0.01 -0.01 0.01 0.13 0.15 -0.04 18 1 0.00 -0.01 0.02 0.02 0.01 0.02 -0.09 -0.07 -0.13 19 1 0.00 0.01 0.07 0.01 -0.00 -0.01 -0.05 0.01 0.18 20 6 -0.00 0.02 -0.01 -0.00 -0.00 -0.01 0.01 0.05 0.04 21 1 -0.02 0.04 0.00 0.01 -0.06 -0.01 -0.03 0.31 0.06 22 1 0.00 0.02 -0.00 -0.04 0.02 -0.04 0.18 -0.07 0.20 23 1 -0.01 0.02 -0.03 0.03 0.03 0.03 -0.11 -0.08 -0.14 24 6 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 -0.05 -0.02 0.00 25 6 -0.02 -0.02 -0.02 0.00 0.01 -0.00 -0.02 -0.07 -0.02 26 1 -0.01 -0.02 -0.03 -0.00 0.01 0.00 -0.00 -0.07 -0.04 27 1 -0.02 -0.03 -0.02 0.00 0.02 -0.01 -0.02 -0.11 0.03 28 1 -0.02 -0.03 -0.02 -0.00 0.01 0.00 0.01 -0.08 -0.04 29 6 0.00 -0.00 -0.02 0.00 -0.01 -0.00 -0.00 0.03 -0.03 30 1 0.01 -0.00 -0.04 0.02 -0.02 -0.01 -0.13 0.08 0.01 31 1 0.01 0.02 -0.01 -0.01 0.01 -0.01 0.08 -0.10 -0.02 32 1 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.08 0.15 -0.11 33 6 -0.02 -0.04 -0.01 -0.00 -0.02 -0.01 0.01 0.08 0.01 34 1 -0.03 -0.02 -0.05 -0.02 -0.02 0.01 0.09 0.11 -0.14 35 1 -0.04 -0.08 0.00 0.00 -0.02 -0.01 -0.06 0.02 0.05 36 1 0.02 -0.02 0.02 -0.00 -0.04 -0.02 0.05 0.21 0.12 37 6 0.01 0.00 0.01 -0.01 0.01 -0.00 0.04 -0.07 0.03 38 6 0.03 0.03 -0.02 -0.01 -0.00 0.01 0.08 0.00 -0.05 39 1 0.00 0.06 -0.02 -0.00 -0.03 -0.00 0.00 0.14 -0.00 40 1 0.04 0.03 -0.05 -0.02 -0.01 0.04 0.16 0.04 -0.19 41 1 0.04 0.01 -0.02 -0.01 0.02 0.00 0.10 -0.09 -0.04 42 6 -0.01 0.00 0.02 -0.00 0.01 -0.01 -0.03 -0.09 0.08 43 1 -0.02 0.02 0.02 -0.00 0.01 -0.02 0.04 -0.05 0.20 44 1 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.19 -0.10 0.10 45 1 -0.01 -0.01 0.02 -0.00 0.01 -0.00 0.00 -0.10 -0.04 46 6 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.02 0.02 0.02 47 1 -0.03 0.04 0.01 -0.00 -0.01 -0.01 -0.05 0.12 0.08 48 1 -0.01 0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.03 0.06 49 1 0.00 0.03 -0.00 -0.01 -0.01 0.01 0.08 0.08 -0.08 50 6 -0.04 0.05 0.01 -0.06 -0.02 -0.04 -0.00 -0.00 0.00 51 6 -0.03 0.01 -0.08 -0.05 0.00 -0.02 -0.00 0.01 0.01 52 1 0.09 0.15 -0.02 -0.07 -0.02 -0.03 0.00 0.02 0.01 53 1 0.02 -0.05 -0.29 -0.06 0.02 0.02 -0.00 0.01 -0.00 54 1 -0.17 -0.09 -0.00 -0.00 0.02 -0.02 -0.00 0.00 0.01 55 6 -0.02 0.03 -0.02 -0.02 -0.05 0.10 0.01 -0.01 0.02 56 1 0.18 -0.19 -0.09 -0.01 0.11 0.16 -0.03 0.04 0.04 57 1 -0.14 0.15 -0.23 0.03 -0.14 0.24 0.04 -0.04 0.07 58 1 -0.07 0.07 0.25 -0.05 -0.16 0.04 0.01 -0.03 -0.03 59 6 -0.01 -0.03 0.09 -0.01 0.01 -0.05 -0.01 0.01 -0.01 60 1 -0.06 -0.14 0.05 0.10 0.05 -0.05 0.01 0.03 -0.01 61 1 0.01 0.03 0.11 -0.02 -0.02 0.04 -0.01 -0.00 -0.00 62 1 0.04 -0.06 0.19 -0.04 0.03 -0.13 -0.02 0.02 -0.03 63 6 -0.01 -0.03 0.04 0.04 -0.01 -0.03 0.01 -0.01 -0.01 64 6 -0.00 -0.02 -0.00 0.03 0.01 0.00 0.01 -0.00 -0.01 65 1 0.03 -0.02 0.00 0.00 -0.07 0.08 -0.01 0.01 -0.03 66 1 0.03 -0.02 -0.04 0.07 0.01 -0.07 0.00 0.01 0.01 67 1 -0.05 -0.01 -0.03 0.01 0.12 0.05 0.01 -0.02 -0.02 68 6 -0.02 -0.00 0.05 0.05 -0.05 -0.04 0.01 -0.01 -0.00 69 1 0.14 -0.02 0.08 0.19 -0.09 0.01 0.03 -0.01 -0.00 70 1 -0.09 0.18 0.09 -0.01 0.10 -0.01 0.00 0.01 0.00 71 1 -0.15 -0.12 -0.01 -0.06 -0.15 -0.11 0.00 -0.02 -0.01 72 6 -0.01 -0.04 0.02 0.00 -0.02 0.07 0.00 -0.01 -0.01 73 1 -0.02 -0.02 0.01 -0.02 -0.10 0.12 -0.02 -0.03 0.00 74 1 -0.02 -0.06 0.00 -0.04 0.07 0.12 0.01 0.00 0.01 75 1 -0.01 -0.06 0.03 0.01 -0.03 0.05 0.01 -0.01 -0.03 76 6 0.01 0.01 -0.05 0.01 0.03 -0.02 -0.01 0.00 0.00 77 6 0.03 -0.04 0.01 -0.00 -0.01 0.04 -0.00 -0.00 0.01 78 1 0.19 0.06 -0.03 -0.15 -0.06 0.17 -0.05 -0.02 0.04 79 1 0.07 -0.16 0.17 -0.04 0.11 -0.08 -0.01 0.03 -0.04 80 1 -0.13 -0.05 -0.04 0.15 -0.10 0.07 0.05 -0.02 0.02 81 6 0.06 -0.08 -0.03 0.05 -0.03 0.03 -0.02 0.02 0.01 82 1 -0.01 -0.14 -0.01 0.04 0.05 0.36 0.00 0.05 0.07 83 1 0.11 -0.09 -0.03 0.19 -0.33 -0.03 -0.00 -0.04 -0.01 84 1 0.11 -0.10 -0.02 -0.05 0.15 -0.19 -0.05 0.06 -0.04 85 6 -0.07 0.06 -0.04 -0.05 0.12 0.02 -0.01 0.02 0.01 86 1 -0.09 0.04 0.03 -0.08 0.10 0.09 -0.00 0.02 0.02 87 1 -0.09 0.07 -0.04 -0.05 0.15 -0.02 -0.01 0.03 -0.00 88 1 -0.09 0.09 -0.08 -0.07 0.17 0.01 -0.00 0.02 0.02 37 38 39 A A A Frequencies -- 260.2267 268.0113 270.1113 Red. masses -- 3.2972 1.7247 1.8585 Frc consts -- 0.1316 0.0730 0.0799 IR Inten -- 12.3296 0.3852 3.1903 Atom AN X Y Z X Y Z X Y Z 1 22 0.01 0.03 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 2 16 0.00 -0.09 0.10 -0.00 -0.02 0.02 0.00 0.02 -0.02 3 16 0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 16 0.00 0.03 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 5 16 -0.00 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 6 16 -0.00 -0.09 -0.10 0.00 -0.01 -0.01 -0.00 0.02 0.03 7 15 -0.04 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 8 15 0.03 0.04 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 9 7 -0.01 0.04 -0.02 0.01 0.04 -0.01 0.03 0.03 -0.04 10 7 0.03 0.01 0.01 0.02 -0.01 -0.02 0.00 -0.03 0.01 11 6 -0.03 -0.01 -0.03 0.02 -0.00 -0.04 0.01 0.01 -0.00 12 6 -0.04 -0.00 -0.04 0.04 -0.01 -0.05 -0.00 -0.00 0.05 13 1 0.03 -0.02 -0.05 0.02 -0.01 -0.04 -0.01 -0.06 0.04 14 1 -0.07 -0.03 0.02 0.06 0.01 -0.06 -0.01 -0.00 0.09 15 1 -0.08 0.04 -0.09 0.05 -0.04 -0.04 0.00 0.03 0.07 16 6 -0.02 -0.00 -0.08 0.04 0.03 -0.01 0.04 0.04 0.01 17 1 0.13 0.10 -0.13 -0.17 -0.13 0.07 -0.02 0.01 0.03 18 1 -0.10 -0.09 -0.21 0.16 0.22 0.19 0.07 0.13 0.07 19 1 -0.06 -0.01 0.08 0.16 0.03 -0.26 0.12 0.03 -0.07 20 6 0.01 -0.00 0.04 0.01 0.01 -0.05 0.00 0.02 -0.00 21 1 0.10 -0.09 0.01 0.00 -0.08 -0.05 0.04 -0.14 -0.02 22 1 -0.08 0.05 0.02 -0.06 0.06 -0.11 -0.14 0.11 -0.09 23 1 0.06 0.06 0.15 0.06 0.07 -0.01 0.10 0.13 0.11 24 6 -0.01 0.04 -0.01 -0.06 -0.01 -0.00 -0.02 -0.00 -0.05 25 6 0.03 0.05 0.03 -0.07 -0.04 -0.03 0.01 0.05 0.01 26 1 0.06 0.01 0.08 -0.02 -0.05 -0.05 0.02 0.00 0.09 27 1 0.01 0.04 0.01 -0.11 -0.07 -0.07 0.00 0.07 -0.02 28 1 0.05 0.12 0.05 -0.10 -0.02 -0.01 0.02 0.13 0.03 29 6 -0.02 -0.03 -0.01 -0.04 -0.06 -0.03 -0.05 -0.05 -0.04 30 1 -0.03 -0.03 0.05 0.03 -0.09 -0.05 -0.13 -0.04 0.07 31 1 -0.01 -0.09 -0.03 -0.05 -0.00 -0.01 -0.04 -0.18 -0.09 32 1 -0.00 0.00 -0.06 -0.10 -0.12 -0.02 0.01 0.03 -0.09 33 6 0.03 0.10 0.02 -0.01 0.04 0.05 -0.02 -0.00 -0.03 34 1 0.09 0.05 0.10 0.07 0.02 0.05 0.03 -0.13 0.27 35 1 0.06 0.19 0.02 -0.03 0.10 0.08 0.13 0.28 -0.09 36 1 -0.02 0.08 -0.02 0.00 0.07 0.08 -0.18 -0.15 -0.23 37 6 -0.02 -0.02 0.02 0.02 0.00 0.05 0.02 -0.02 0.02 38 6 -0.04 -0.07 0.04 0.04 0.05 0.04 0.03 0.01 -0.00 39 1 -0.01 -0.08 0.06 -0.03 -0.16 -0.17 0.02 0.13 0.08 40 1 -0.07 -0.07 0.03 0.05 0.00 0.35 0.07 0.03 -0.15 41 1 -0.05 -0.10 0.05 0.12 0.36 -0.06 0.01 -0.11 0.04 42 6 0.00 -0.01 0.01 0.02 0.01 0.03 -0.04 -0.04 0.07 43 1 0.20 -0.06 0.22 0.01 -0.01 -0.00 0.02 0.00 0.18 44 1 -0.28 -0.01 0.05 0.05 0.03 0.02 -0.18 -0.08 0.10 45 1 0.11 0.06 -0.25 0.02 0.01 0.04 -0.01 -0.05 -0.03 46 6 -0.01 -0.01 0.02 -0.03 -0.02 0.06 0.00 -0.03 0.03 47 1 -0.04 0.03 0.04 -0.08 -0.01 0.02 -0.05 -0.00 0.01 48 1 -0.02 -0.04 0.02 -0.04 -0.07 0.11 -0.01 -0.08 0.06 49 1 0.02 0.01 -0.00 -0.01 -0.02 0.06 0.03 -0.02 0.03 50 6 -0.01 0.01 -0.04 0.02 0.01 0.01 0.01 -0.03 0.00 51 6 -0.01 -0.01 -0.04 0.01 -0.01 0.04 0.02 -0.03 -0.01 52 1 -0.05 -0.06 -0.06 0.03 0.11 0.08 -0.03 -0.13 -0.05 53 1 -0.02 -0.01 0.03 0.04 -0.05 -0.08 -0.00 0.00 0.11 54 1 0.01 0.02 -0.06 -0.06 -0.09 0.12 0.08 0.05 -0.08 55 6 -0.01 0.01 -0.07 0.01 0.02 -0.03 0.02 -0.03 -0.01 56 1 0.04 -0.06 -0.09 -0.08 0.06 -0.01 -0.04 0.01 0.01 57 1 -0.05 0.05 -0.13 0.07 -0.01 0.03 0.06 -0.06 0.04 58 1 -0.02 0.03 0.01 0.03 0.00 -0.13 0.03 -0.05 -0.08 59 6 0.02 -0.02 -0.01 -0.00 0.02 -0.00 0.05 -0.03 0.01 60 1 0.02 -0.04 -0.02 -0.04 0.02 0.01 0.08 -0.02 0.01 61 1 0.03 0.00 0.02 -0.00 0.02 -0.04 0.05 -0.02 0.04 62 1 0.03 -0.03 0.00 0.00 0.01 0.01 0.05 -0.03 -0.02 63 6 0.00 0.03 0.03 0.00 -0.01 0.01 -0.05 0.01 0.02 64 6 -0.01 0.05 0.06 -0.00 0.01 0.01 -0.01 -0.05 -0.05 65 1 -0.03 -0.02 0.14 -0.01 0.03 -0.01 0.07 -0.04 -0.05 66 1 0.03 0.04 -0.02 0.01 0.03 0.02 -0.03 -0.09 -0.08 67 1 -0.05 0.15 0.09 -0.00 -0.00 -0.00 -0.03 -0.09 -0.08 68 6 0.01 -0.03 0.01 -0.01 0.03 0.02 -0.01 0.01 0.04 69 1 0.05 -0.07 0.05 0.00 0.04 0.00 -0.03 0.02 0.02 70 1 -0.01 0.03 0.00 -0.02 0.05 0.02 0.01 -0.04 0.06 71 1 -0.02 -0.07 -0.05 -0.03 0.02 0.04 0.04 0.05 0.05 72 6 -0.01 0.02 0.06 0.00 -0.01 -0.01 -0.03 0.03 0.05 73 1 -0.04 -0.01 0.08 0.03 0.02 -0.03 0.01 0.03 0.05 74 1 -0.01 0.05 0.09 -0.01 -0.04 -0.04 -0.03 0.02 0.04 75 1 -0.00 0.02 0.03 -0.01 -0.02 0.03 -0.04 0.06 0.06 76 6 0.03 0.01 -0.02 -0.00 -0.02 -0.01 0.00 0.04 -0.01 77 6 -0.02 0.01 -0.00 -0.00 -0.02 -0.00 -0.01 0.05 -0.02 78 1 0.04 0.03 -0.05 -0.05 -0.04 0.03 0.03 0.06 -0.06 79 1 -0.01 -0.01 0.09 -0.01 0.01 -0.05 -0.00 0.02 0.04 80 1 -0.11 0.01 -0.03 0.05 -0.04 0.01 -0.08 0.06 -0.04 81 6 0.08 -0.09 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.03 82 1 0.01 -0.15 0.02 0.02 0.05 0.06 -0.01 0.01 0.02 83 1 0.12 -0.08 0.01 -0.01 -0.07 -0.03 0.02 -0.05 -0.04 84 1 0.13 -0.11 0.03 -0.06 0.06 -0.08 0.03 0.03 -0.07 85 6 -0.01 0.00 -0.02 -0.02 0.01 0.00 -0.01 0.00 -0.03 86 1 -0.05 -0.03 -0.01 -0.02 0.01 0.03 -0.06 -0.03 -0.05 87 1 0.02 -0.01 -0.01 -0.03 0.03 -0.01 0.02 -0.04 -0.01 88 1 -0.02 0.04 -0.03 -0.02 0.02 -0.00 -0.03 0.04 -0.04 40 41 42 A A A Frequencies -- 271.8273 272.2270 274.0209 Red. masses -- 1.9659 1.9199 1.7239 Frc consts -- 0.0856 0.0838 0.0763 IR Inten -- 2.5795 1.3487 4.9549 Atom AN X Y Z X Y Z X Y Z 1 22 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 2 16 -0.00 0.01 -0.01 0.00 0.02 -0.01 -0.00 0.01 -0.01 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 -0.01 -0.00 0.00 -0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 6 16 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 7 15 0.01 0.01 -0.04 -0.01 -0.00 0.01 0.01 -0.00 0.02 8 15 0.00 -0.02 -0.00 -0.01 0.02 0.02 0.02 -0.02 0.00 9 7 0.04 0.05 0.03 -0.00 0.00 0.03 0.00 -0.01 0.00 10 7 0.01 -0.02 -0.02 0.02 -0.04 0.02 0.02 -0.03 -0.04 11 6 0.03 -0.06 -0.05 -0.00 -0.02 -0.00 -0.05 0.00 0.05 12 6 -0.03 -0.03 -0.06 -0.00 -0.00 -0.05 -0.04 0.01 0.01 13 1 -0.10 0.00 -0.04 0.00 0.05 -0.05 0.05 0.01 -0.00 14 1 -0.05 -0.06 -0.12 -0.00 -0.01 -0.09 -0.06 -0.01 0.07 15 1 -0.01 -0.01 -0.00 -0.01 -0.02 -0.07 -0.08 0.03 -0.06 16 6 0.04 -0.04 0.07 -0.02 -0.03 0.02 -0.04 0.00 -0.02 17 1 0.09 0.17 0.04 0.02 0.03 -0.00 0.10 0.05 -0.06 18 1 0.01 -0.19 -0.01 -0.04 -0.10 -0.03 -0.12 -0.05 -0.14 19 1 0.01 -0.07 0.30 -0.06 -0.03 0.10 -0.08 -0.00 0.08 20 6 -0.00 -0.02 -0.08 0.00 -0.01 -0.00 -0.00 0.00 0.11 21 1 0.00 -0.10 -0.08 -0.01 0.06 0.00 0.08 -0.09 0.08 22 1 -0.10 0.04 -0.11 0.06 -0.05 0.04 -0.08 0.04 0.07 23 1 0.07 0.06 -0.03 -0.04 -0.05 -0.05 0.04 0.05 0.22 24 6 -0.02 -0.00 0.01 0.01 -0.01 0.03 0.04 0.02 -0.03 25 6 0.05 0.01 0.08 -0.01 -0.04 -0.01 0.01 0.06 -0.03 26 1 0.16 -0.07 0.14 -0.01 -0.01 -0.05 -0.03 0.07 -0.01 27 1 -0.01 -0.06 0.03 -0.01 -0.04 0.00 0.03 0.10 -0.04 28 1 0.10 0.13 0.10 -0.02 -0.08 -0.02 -0.01 0.05 -0.02 29 6 -0.04 -0.03 0.02 0.03 0.02 0.02 0.03 0.00 -0.02 30 1 -0.23 0.02 0.17 0.10 0.00 -0.06 0.23 -0.07 -0.13 31 1 0.02 -0.26 -0.04 0.02 0.11 0.05 -0.05 0.21 0.02 32 1 0.10 0.15 -0.08 -0.02 -0.05 0.05 -0.12 -0.19 0.07 33 6 -0.02 -0.01 0.03 0.01 -0.00 0.03 0.02 -0.01 -0.04 34 1 -0.03 0.02 -0.04 -0.02 0.10 -0.21 -0.02 -0.01 -0.02 35 1 -0.09 -0.08 0.08 -0.12 -0.22 0.09 0.04 -0.01 -0.06 36 1 0.04 0.01 0.10 0.15 0.12 0.20 0.01 -0.04 -0.07 37 6 -0.02 0.05 -0.02 -0.01 0.02 -0.01 0.00 -0.01 0.00 38 6 -0.05 -0.02 0.05 -0.02 0.00 0.00 0.01 -0.02 -0.05 39 1 0.04 -0.04 0.11 -0.02 -0.13 -0.09 -0.03 -0.06 -0.11 40 1 -0.10 -0.03 0.04 -0.04 -0.03 0.16 -0.02 -0.03 -0.01 41 1 -0.11 -0.08 0.09 0.02 0.13 -0.04 0.07 0.02 -0.08 42 6 0.01 0.05 0.01 0.02 0.03 -0.04 -0.00 0.00 -0.04 43 1 0.15 0.02 0.16 0.03 -0.01 -0.06 0.14 -0.03 0.12 44 1 -0.17 0.01 0.04 0.04 0.05 -0.04 -0.25 0.02 -0.01 45 1 0.09 0.11 -0.16 0.03 0.05 -0.04 0.07 0.03 -0.26 46 6 0.01 0.08 -0.03 -0.00 0.03 -0.02 -0.01 -0.03 0.00 47 1 0.01 0.10 -0.01 0.01 0.04 0.00 -0.04 -0.01 0.01 48 1 0.01 0.07 -0.04 -0.00 0.05 -0.02 -0.01 -0.06 0.01 49 1 0.02 0.09 -0.05 -0.01 0.04 -0.03 0.03 -0.02 0.00 50 6 0.02 0.01 0.02 0.02 -0.03 -0.01 0.03 0.01 0.03 51 6 0.01 -0.00 0.04 0.02 -0.04 -0.02 0.01 -0.02 0.07 52 1 0.04 0.11 0.08 -0.03 -0.15 -0.06 0.05 0.17 0.14 53 1 0.04 -0.03 -0.07 0.01 -0.02 0.11 0.06 -0.07 -0.11 54 1 -0.05 -0.08 0.11 0.07 0.03 -0.08 -0.08 -0.15 0.19 55 6 0.00 0.02 0.00 0.04 -0.05 -0.03 0.01 0.03 -0.02 56 1 -0.04 0.02 0.00 -0.13 0.09 0.01 -0.09 0.06 -0.01 57 1 0.01 0.02 0.01 0.19 -0.13 0.13 0.06 0.01 0.03 58 1 0.02 0.04 -0.03 0.06 -0.14 -0.27 0.04 0.03 -0.13 59 6 -0.00 0.01 0.02 0.05 -0.03 -0.00 -0.00 0.01 0.01 60 1 -0.05 -0.00 0.02 0.10 -0.00 -0.00 -0.08 0.01 0.02 61 1 -0.00 0.02 -0.02 0.05 -0.03 0.03 0.01 0.04 -0.05 62 1 0.01 0.00 0.05 0.04 -0.02 -0.05 0.02 -0.00 0.05 63 6 -0.01 -0.01 -0.01 -0.06 0.01 0.05 -0.01 -0.01 0.00 64 6 -0.01 0.00 -0.03 -0.02 -0.06 -0.03 -0.01 0.01 -0.03 65 1 -0.01 0.02 -0.05 0.08 0.00 -0.08 -0.01 0.01 -0.03 66 1 0.01 0.02 -0.03 -0.07 -0.10 -0.00 0.01 0.03 -0.04 67 1 -0.03 -0.00 -0.05 -0.00 -0.18 -0.08 -0.05 0.02 -0.04 68 6 -0.01 0.02 0.00 -0.02 0.03 0.08 -0.03 0.04 0.02 69 1 0.01 0.03 -0.01 -0.02 0.05 0.06 -0.00 0.06 0.00 70 1 -0.03 0.05 0.01 -0.01 -0.01 0.12 -0.04 0.08 0.03 71 1 -0.04 0.00 0.01 0.02 0.06 0.08 -0.06 0.03 0.04 72 6 0.00 -0.01 -0.01 -0.05 0.03 0.06 -0.01 -0.00 0.00 73 1 0.04 0.01 -0.02 -0.03 0.03 0.06 0.07 0.04 -0.02 74 1 -0.01 -0.02 -0.03 -0.04 0.01 0.05 -0.04 -0.04 -0.05 75 1 -0.01 0.01 0.02 -0.05 0.04 0.06 -0.03 0.00 0.09 76 6 -0.02 -0.02 -0.00 0.02 0.06 -0.03 -0.01 -0.03 -0.01 77 6 0.01 -0.04 0.00 -0.03 0.08 -0.04 0.01 -0.04 -0.01 78 1 -0.03 -0.04 0.04 0.03 0.09 -0.10 -0.05 -0.06 0.05 79 1 -0.00 -0.01 -0.06 -0.02 0.05 0.06 -0.00 -0.00 -0.08 80 1 0.07 -0.05 0.01 -0.13 0.09 -0.06 0.09 -0.06 0.01 81 6 -0.04 0.03 -0.02 0.05 -0.02 -0.04 -0.03 0.01 -0.03 82 1 0.01 0.10 0.05 0.00 -0.04 0.05 0.02 0.09 0.08 83 1 -0.05 -0.04 -0.03 0.10 -0.12 -0.06 -0.03 -0.11 -0.06 84 1 -0.11 0.09 -0.08 0.10 0.01 -0.11 -0.10 0.11 -0.14 85 6 -0.03 0.00 0.00 -0.01 0.03 -0.04 -0.03 0.01 -0.00 86 1 -0.01 0.01 0.03 -0.09 -0.03 -0.06 -0.03 0.01 0.05 87 1 -0.05 0.02 -0.01 0.04 -0.02 -0.02 -0.06 0.04 -0.01 88 1 -0.02 -0.01 -0.01 -0.04 0.10 -0.05 -0.04 0.02 -0.02 43 44 45 A A A Frequencies -- 276.9348 278.0473 293.1174 Red. masses -- 1.7688 1.4600 12.6607 Frc consts -- 0.0799 0.0665 0.6409 IR Inten -- 1.7187 5.2499 17.8491 Atom AN X Y Z X Y Z X Y Z 1 22 -0.01 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.08 0.00 2 16 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.02 -0.13 -0.07 3 16 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.23 -0.06 0.17 4 16 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.33 -0.00 5 16 0.00 0.00 -0.00 0.00 0.00 0.01 -0.23 -0.05 -0.17 6 16 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.13 0.07 7 15 -0.01 0.01 0.00 0.00 -0.02 -0.00 0.01 0.00 -0.00 8 15 0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.02 0.02 0.01 9 7 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 10 7 0.01 -0.01 -0.06 -0.02 0.01 -0.00 -0.05 0.10 0.00 11 6 0.01 0.02 -0.00 -0.02 -0.03 0.00 0.01 -0.02 0.04 12 6 0.02 0.01 0.02 -0.02 -0.02 -0.05 0.01 -0.01 0.02 13 1 0.00 -0.01 0.03 0.00 0.03 -0.05 0.00 0.01 0.02 14 1 0.03 0.03 0.02 -0.02 -0.03 -0.07 0.03 -0.00 -0.00 15 1 0.03 0.01 0.05 -0.03 -0.04 -0.09 0.02 -0.04 0.02 16 6 -0.01 0.00 -0.03 0.01 -0.00 0.03 0.02 -0.00 0.10 17 1 -0.03 -0.05 -0.02 -0.02 0.02 0.04 -0.01 0.05 0.11 18 1 0.01 0.00 -0.00 0.01 0.03 0.05 0.03 -0.01 0.11 19 1 -0.03 0.02 -0.07 0.05 -0.02 0.04 0.04 -0.02 0.13 20 6 0.00 -0.00 -0.03 -0.00 -0.00 0.03 0.00 -0.01 0.04 21 1 -0.05 0.12 -0.01 0.05 -0.11 0.01 0.02 -0.06 0.03 22 1 0.12 -0.07 0.03 -0.11 0.06 -0.01 -0.02 0.00 0.01 23 1 -0.07 -0.08 -0.13 0.07 0.08 0.13 0.02 0.01 0.07 24 6 0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.03 -0.03 25 6 -0.00 -0.03 -0.01 -0.02 0.01 0.01 0.02 -0.03 -0.02 26 1 -0.02 0.00 -0.04 -0.02 0.00 0.02 0.03 -0.04 -0.01 27 1 0.01 -0.03 0.03 -0.02 0.03 -0.01 0.01 -0.04 -0.01 28 1 0.00 -0.08 -0.03 -0.03 0.03 0.02 0.03 -0.01 -0.02 29 6 0.02 0.02 0.01 -0.02 -0.01 0.01 -0.00 -0.03 -0.02 30 1 -0.06 0.05 0.04 0.08 -0.04 -0.06 0.04 -0.04 -0.05 31 1 0.05 -0.05 -0.00 -0.05 0.11 0.03 -0.01 0.02 -0.01 32 1 0.07 0.09 -0.03 -0.08 -0.10 0.06 -0.03 -0.07 0.00 33 6 0.01 0.00 0.01 -0.00 0.02 0.01 -0.03 -0.09 -0.04 34 1 0.01 0.00 0.00 0.02 0.05 -0.09 -0.09 -0.08 -0.02 35 1 0.01 -0.01 0.00 -0.06 -0.05 0.04 -0.03 -0.11 -0.04 36 1 0.01 0.00 0.01 0.05 0.08 0.09 -0.02 -0.13 -0.06 37 6 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.02 0.03 -0.02 38 6 -0.02 -0.01 0.02 0.03 0.02 -0.03 0.03 0.04 -0.06 39 1 0.01 0.07 0.09 -0.03 -0.14 -0.20 0.01 0.06 -0.07 40 1 0.00 0.01 -0.08 0.02 -0.01 0.20 0.03 0.04 -0.10 41 1 -0.06 -0.09 0.05 0.11 0.24 -0.11 0.07 0.01 -0.07 42 6 -0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 0.03 -0.01 43 1 -0.12 0.01 -0.13 0.12 -0.02 0.11 0.03 0.04 0.02 44 1 0.19 -0.01 -0.02 -0.16 0.01 0.01 -0.03 0.02 -0.00 45 1 -0.06 -0.04 0.18 0.07 0.04 -0.17 0.02 0.02 -0.04 46 6 -0.00 -0.01 -0.00 0.01 0.02 -0.00 0.03 0.02 -0.02 47 1 0.03 -0.03 -0.01 -0.02 0.07 0.02 0.04 0.02 -0.02 48 1 0.01 0.03 -0.01 0.01 -0.01 0.00 0.03 0.01 -0.03 49 1 -0.03 -0.02 0.01 0.05 0.05 -0.04 0.04 0.01 -0.00 50 6 0.03 0.02 0.03 -0.01 0.00 0.00 -0.02 -0.01 0.05 51 6 0.01 -0.01 0.08 -0.00 0.01 -0.01 -0.01 -0.02 -0.00 52 1 -0.06 -0.06 0.05 -0.07 -0.18 -0.09 0.03 -0.03 -0.01 53 1 0.01 -0.01 0.17 -0.05 0.08 0.19 -0.01 -0.02 -0.03 54 1 0.05 0.02 0.05 0.11 0.15 -0.14 -0.05 -0.01 -0.03 55 6 -0.00 0.05 -0.04 -0.02 0.01 0.02 -0.01 -0.02 0.09 56 1 -0.06 0.01 -0.06 0.14 -0.13 -0.02 -0.08 0.10 0.13 57 1 -0.00 0.07 -0.07 -0.15 0.08 -0.13 0.08 -0.09 0.20 58 1 0.02 0.08 -0.08 -0.05 0.07 0.23 0.00 -0.08 -0.04 59 6 0.05 -0.02 0.09 0.02 -0.03 0.04 -0.01 -0.04 0.09 60 1 0.02 -0.09 0.06 0.06 -0.06 0.01 -0.01 -0.08 0.07 61 1 0.06 0.01 0.11 0.02 -0.03 0.09 -0.01 -0.04 0.11 62 1 0.08 -0.04 0.15 0.02 -0.03 0.04 -0.01 -0.03 0.13 63 6 -0.04 0.04 -0.02 0.01 0.02 -0.03 -0.02 -0.00 -0.05 64 6 -0.03 0.04 -0.07 0.01 -0.00 -0.03 0.01 -0.08 -0.08 65 1 0.02 -0.11 0.09 0.04 -0.13 0.11 0.09 -0.03 -0.13 66 1 0.06 0.00 -0.30 0.06 -0.05 -0.20 -0.06 -0.12 -0.04 67 1 -0.18 0.23 -0.05 -0.07 0.16 0.01 0.06 -0.18 -0.11 68 6 -0.01 -0.01 -0.03 0.03 -0.05 -0.06 -0.02 -0.03 -0.07 69 1 -0.01 -0.05 0.01 -0.03 -0.08 -0.03 -0.10 -0.04 -0.06 70 1 -0.01 -0.01 -0.04 0.05 -0.11 -0.09 0.02 -0.11 -0.09 71 1 -0.00 -0.03 -0.08 0.07 -0.03 -0.09 0.05 0.02 -0.06 72 6 -0.02 0.08 0.06 0.02 0.04 0.02 -0.03 -0.01 -0.05 73 1 0.06 0.04 0.10 0.03 0.00 0.04 -0.02 0.00 -0.06 74 1 -0.01 0.10 0.08 0.03 0.07 0.05 -0.07 -0.02 -0.07 75 1 -0.05 0.15 0.09 0.01 0.07 0.00 -0.04 -0.03 -0.02 76 6 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.00 0.01 0.01 77 6 0.02 -0.05 -0.01 0.00 0.00 0.01 0.02 0.01 -0.01 78 1 -0.01 -0.05 0.03 0.03 0.01 -0.01 0.08 0.04 -0.05 79 1 0.02 -0.04 -0.05 0.01 -0.02 0.03 0.04 -0.05 0.04 80 1 0.07 -0.08 -0.00 -0.02 0.01 0.01 -0.04 0.04 -0.02 81 6 0.01 -0.02 -0.01 -0.02 0.02 0.03 -0.01 0.03 0.00 82 1 0.05 0.08 0.25 -0.01 0.03 0.02 0.01 0.07 0.10 83 1 0.08 -0.27 -0.06 -0.02 0.04 0.03 0.01 -0.06 -0.02 84 1 -0.10 0.15 -0.21 -0.02 0.02 0.03 -0.04 0.09 -0.07 85 6 -0.01 -0.06 -0.02 0.02 -0.05 0.00 0.04 -0.05 -0.01 86 1 -0.02 -0.06 -0.02 0.02 -0.05 -0.05 0.01 -0.08 -0.08 87 1 -0.01 -0.07 -0.01 0.03 -0.09 0.03 0.10 -0.10 0.01 88 1 -0.02 -0.05 -0.04 0.03 -0.08 0.01 0.04 -0.02 0.03 46 47 48 A A A Frequencies -- 294.4773 297.6183 298.5267 Red. masses -- 2.0566 2.0653 1.9870 Frc consts -- 0.1051 0.1078 0.1043 IR Inten -- 0.4309 4.6239 3.6179 Atom AN X Y Z X Y Z X Y Z 1 22 0.01 0.00 0.01 0.02 0.02 0.02 -0.01 0.03 -0.01 2 16 0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.03 3 16 0.01 -0.00 0.01 -0.03 0.01 -0.02 -0.02 0.00 -0.01 4 16 0.00 0.01 -0.00 -0.00 -0.04 0.00 0.00 -0.02 -0.00 5 16 -0.01 -0.00 -0.01 0.03 0.01 0.02 0.01 -0.00 0.01 6 16 0.00 -0.01 -0.00 -0.00 -0.01 -0.04 -0.00 -0.00 -0.01 7 15 0.01 0.02 0.02 0.01 -0.00 0.02 -0.01 0.01 -0.03 8 15 0.01 -0.01 0.02 -0.01 0.03 0.02 0.01 0.00 0.02 9 7 0.05 0.08 0.03 0.01 -0.00 0.03 -0.01 0.01 -0.06 10 7 0.05 -0.08 0.04 -0.04 0.08 0.03 -0.01 0.02 0.03 11 6 0.02 0.02 -0.01 -0.01 0.00 -0.01 0.02 -0.00 0.03 12 6 -0.00 0.03 -0.02 -0.02 0.01 -0.04 0.04 -0.03 0.10 13 1 0.02 0.03 -0.02 0.04 0.04 -0.05 -0.03 -0.07 0.10 14 1 -0.03 0.01 0.00 -0.05 -0.01 -0.02 0.08 0.02 0.08 15 1 -0.02 0.07 -0.04 -0.05 0.04 -0.10 0.08 -0.05 0.16 16 6 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 0.03 0.01 0.07 17 1 0.04 0.01 -0.05 -0.02 -0.04 -0.02 0.09 0.13 0.05 18 1 -0.04 -0.09 -0.09 -0.01 0.01 -0.01 -0.00 -0.06 0.01 19 1 -0.09 0.01 0.02 -0.02 0.00 -0.07 0.03 -0.01 0.21 20 6 -0.00 0.00 -0.05 -0.01 0.00 -0.01 0.02 -0.01 0.04 21 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.01 0.02 0.03 0.04 22 1 0.06 -0.03 -0.06 -0.03 0.01 -0.04 0.04 -0.02 0.07 23 1 -0.04 -0.04 -0.11 0.01 0.02 0.01 0.00 -0.02 0.02 24 6 0.02 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.04 25 6 -0.01 -0.06 -0.05 -0.00 -0.04 -0.02 0.01 0.06 0.01 26 1 -0.01 -0.01 -0.12 0.03 -0.03 -0.06 0.00 0.02 0.09 27 1 -0.01 -0.08 -0.02 -0.03 -0.07 -0.03 0.02 0.08 0.00 28 1 -0.02 -0.13 -0.07 -0.02 -0.06 -0.01 0.04 0.12 0.02 29 6 0.02 0.00 0.00 0.01 0.04 0.02 -0.02 -0.08 -0.05 30 1 0.09 -0.02 -0.06 -0.05 0.07 0.02 0.10 -0.14 -0.05 31 1 -0.02 0.09 0.02 0.01 0.02 0.02 -0.05 -0.02 -0.05 32 1 -0.04 -0.07 0.05 0.04 0.08 0.04 -0.10 -0.17 -0.06 33 6 0.01 -0.03 0.01 0.00 -0.03 0.01 -0.02 0.02 -0.04 34 1 -0.01 -0.06 0.10 0.01 -0.10 0.20 -0.04 0.11 -0.27 35 1 0.04 0.03 -0.00 0.09 0.13 -0.03 -0.14 -0.19 0.03 36 1 -0.02 -0.10 -0.05 -0.10 -0.13 -0.11 0.12 0.14 0.13 37 6 -0.02 0.01 0.04 0.01 0.02 0.02 -0.00 -0.02 -0.04 38 6 -0.03 -0.03 0.03 0.00 -0.00 -0.02 -0.00 0.02 0.01 39 1 0.00 0.02 0.10 -0.00 0.03 -0.00 0.01 0.02 0.02 40 1 -0.06 -0.01 -0.06 -0.03 0.00 -0.08 0.04 0.02 0.06 41 1 -0.05 -0.13 0.06 0.03 -0.07 -0.01 -0.06 0.06 0.02 42 6 -0.01 0.02 -0.02 0.02 0.04 -0.02 -0.01 -0.04 0.02 43 1 0.02 -0.01 -0.01 0.11 -0.01 0.06 -0.09 0.01 -0.05 44 1 -0.06 0.07 -0.02 -0.12 0.07 -0.01 0.12 -0.09 0.02 45 1 0.00 0.02 -0.07 0.07 0.06 -0.16 -0.06 -0.05 0.15 46 6 -0.06 -0.04 0.06 0.00 -0.01 0.03 -0.01 0.00 -0.04 47 1 -0.08 -0.06 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.03 48 1 -0.07 -0.05 0.09 -0.00 -0.02 0.02 -0.01 0.01 -0.03 49 1 -0.07 -0.06 0.09 0.01 -0.02 0.05 -0.02 0.00 -0.06 50 6 0.01 0.00 0.00 -0.03 0.03 0.03 -0.02 0.03 0.01 51 6 0.00 -0.01 0.01 -0.02 0.02 -0.06 -0.02 0.01 -0.03 52 1 -0.03 -0.08 -0.02 0.11 0.12 -0.02 0.03 0.06 -0.01 53 1 -0.00 -0.00 0.08 0.01 -0.02 -0.24 0.00 -0.02 -0.11 54 1 0.03 0.04 -0.04 -0.15 -0.06 -0.02 -0.10 -0.03 -0.01 55 6 0.02 -0.00 -0.02 -0.01 0.00 0.03 0.00 0.00 -0.03 56 1 0.24 -0.25 -0.10 -0.16 0.15 0.08 0.02 -0.05 -0.05 57 1 -0.13 0.14 -0.26 0.15 -0.08 0.19 0.04 0.04 -0.07 58 1 -0.02 0.07 0.27 0.01 -0.11 -0.19 -0.01 -0.03 -0.01 59 6 0.01 0.03 -0.03 -0.03 -0.01 0.09 -0.01 0.04 0.00 60 1 0.01 0.08 -0.01 -0.01 -0.06 0.06 -0.01 0.05 0.01 61 1 0.01 0.04 -0.05 -0.02 -0.01 0.12 -0.00 0.05 0.00 62 1 0.01 0.03 -0.07 -0.03 -0.00 0.12 -0.00 0.03 -0.02 63 6 0.01 -0.04 -0.00 -0.01 -0.00 -0.03 -0.00 -0.02 -0.00 64 6 0.01 -0.04 -0.04 0.01 -0.06 -0.04 0.00 -0.04 -0.01 65 1 0.05 -0.16 0.09 0.06 -0.02 -0.08 0.04 -0.12 0.07 66 1 0.08 -0.08 -0.21 -0.06 -0.10 -0.00 0.03 -0.07 -0.13 67 1 -0.10 0.12 -0.02 0.06 -0.14 -0.05 -0.05 0.06 0.00 68 6 0.00 -0.01 0.01 -0.01 -0.03 -0.06 -0.01 0.00 0.01 69 1 0.07 -0.00 0.01 -0.06 -0.05 -0.04 0.00 0.02 -0.00 70 1 -0.02 0.06 0.03 0.02 -0.09 -0.08 -0.01 0.01 0.01 71 1 -0.04 -0.05 -0.00 0.04 -0.00 -0.07 -0.01 0.00 0.01 72 6 0.02 -0.05 -0.04 -0.03 -0.02 -0.07 -0.00 -0.05 -0.07 73 1 0.00 -0.01 -0.07 -0.03 0.01 -0.09 0.01 0.03 -0.11 74 1 0.05 -0.08 -0.06 -0.06 -0.05 -0.11 -0.03 -0.11 -0.13 75 1 0.03 -0.05 -0.05 -0.02 -0.06 -0.04 -0.01 -0.08 -0.01 76 6 -0.02 0.04 0.04 0.02 0.00 0.02 0.02 0.01 0.03 77 6 -0.08 0.08 0.01 -0.01 0.02 0.00 -0.04 0.05 -0.00 78 1 -0.13 0.03 -0.03 -0.03 -0.00 -0.01 -0.10 -0.01 -0.03 79 1 -0.10 0.14 0.02 -0.02 0.04 0.01 -0.06 0.12 -0.02 80 1 -0.09 0.09 0.01 -0.02 0.01 0.00 -0.03 0.06 0.01 81 6 -0.04 0.06 0.01 0.03 0.01 0.03 0.03 -0.00 0.03 82 1 0.00 0.12 0.09 0.04 0.08 0.25 0.05 0.07 0.24 83 1 -0.05 -0.04 -0.02 0.11 -0.20 -0.01 0.09 -0.22 -0.02 84 1 -0.08 0.14 -0.09 -0.06 0.13 -0.12 -0.04 0.13 -0.14 85 6 -0.03 -0.00 0.02 0.07 -0.07 -0.00 0.05 -0.04 0.02 86 1 -0.06 -0.03 -0.01 0.08 -0.06 -0.09 0.04 -0.05 -0.05 87 1 -0.01 -0.04 0.05 0.10 -0.11 0.03 0.08 -0.08 0.04 88 1 -0.04 0.01 0.01 0.09 -0.10 0.02 0.06 -0.05 0.03 49 50 51 A A A Frequencies -- 301.9427 308.0272 310.2005 Red. masses -- 2.1381 2.9918 2.9589 Frc consts -- 0.1149 0.1672 0.1678 IR Inten -- 1.4743 29.2305 11.9508 Atom AN X Y Z X Y Z X Y Z 1 22 0.00 0.04 -0.01 0.07 -0.01 0.02 0.01 0.07 0.01 2 16 0.00 -0.02 0.04 -0.01 0.00 -0.02 -0.00 -0.02 0.03 3 16 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.02 4 16 0.00 -0.02 0.00 -0.01 0.01 0.01 -0.00 -0.03 0.00 5 16 0.02 0.00 0.01 -0.00 -0.01 -0.01 0.03 0.00 0.01 6 16 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 -0.03 -0.06 7 15 0.01 0.02 0.00 0.02 -0.02 -0.01 -0.03 -0.01 0.00 8 15 -0.01 0.01 -0.02 0.01 0.02 0.00 0.03 0.00 -0.00 9 7 0.05 0.09 -0.04 -0.00 -0.06 -0.01 -0.02 -0.00 -0.00 10 7 -0.01 0.03 -0.02 0.01 0.03 0.02 0.00 0.05 0.02 11 6 0.04 0.02 0.02 -0.00 0.00 -0.06 -0.03 -0.01 0.03 12 6 0.04 0.01 0.06 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 13 1 0.03 -0.03 0.05 -0.11 -0.01 -0.00 0.01 0.03 -0.01 14 1 0.04 0.02 0.08 -0.03 -0.00 -0.05 0.00 0.00 -0.03 15 1 0.04 0.03 0.08 0.00 0.01 0.06 -0.01 -0.04 -0.04 16 6 0.02 -0.00 0.06 0.00 0.00 -0.11 -0.02 -0.00 0.02 17 1 0.14 0.16 0.01 0.06 -0.01 -0.13 -0.16 -0.14 0.08 18 1 -0.05 -0.18 -0.07 -0.03 0.01 -0.15 0.06 0.13 0.16 19 1 -0.08 -0.01 0.28 -0.00 0.01 -0.11 0.05 0.00 -0.18 20 6 0.02 -0.01 -0.03 -0.02 0.03 -0.07 0.02 -0.01 0.11 21 1 -0.04 0.03 -0.01 -0.05 0.08 -0.06 0.11 -0.04 0.08 22 1 0.09 -0.04 -0.05 -0.03 0.03 -0.03 -0.01 0.00 0.12 23 1 -0.02 -0.05 -0.08 -0.02 0.03 -0.13 0.04 0.01 0.19 24 6 -0.01 -0.01 -0.04 0.04 0.06 0.02 -0.01 -0.03 0.01 25 6 -0.01 -0.04 -0.07 -0.01 0.15 0.05 0.01 -0.04 0.02 26 1 -0.03 -0.01 -0.10 -0.05 0.13 0.11 0.03 -0.05 0.04 27 1 0.01 -0.05 -0.02 0.02 0.23 -0.01 -0.00 -0.05 0.02 28 1 0.01 -0.09 -0.10 -0.05 0.17 0.09 0.02 -0.01 0.03 29 6 -0.02 -0.06 -0.04 0.01 0.03 0.04 0.02 -0.01 -0.01 30 1 0.16 -0.12 -0.11 0.09 0.00 0.03 -0.08 0.03 0.03 31 1 -0.10 0.12 -0.02 -0.04 0.10 0.03 0.10 -0.13 -0.01 32 1 -0.14 -0.22 0.04 -0.04 -0.04 0.08 0.09 0.10 -0.10 33 6 -0.01 -0.03 -0.01 0.06 0.10 0.02 -0.02 -0.03 -0.03 34 1 -0.03 -0.01 -0.06 0.08 0.16 -0.16 -0.03 -0.03 -0.00 35 1 -0.08 -0.09 0.04 -0.02 -0.03 0.05 0.03 -0.00 -0.07 36 1 0.07 -0.03 0.04 0.13 0.22 0.14 -0.07 -0.03 -0.07 37 6 -0.01 0.01 0.01 -0.03 -0.07 0.01 0.00 0.02 -0.03 38 6 -0.01 0.01 0.03 -0.04 -0.07 0.07 0.00 0.02 -0.03 39 1 0.01 0.05 0.08 -0.01 -0.14 0.03 -0.00 0.03 -0.03 40 1 -0.01 0.02 -0.02 -0.02 -0.08 0.19 0.00 0.02 -0.05 41 1 -0.05 -0.05 0.06 -0.07 0.04 0.06 0.01 0.01 -0.03 42 6 -0.00 0.02 -0.02 -0.07 -0.09 0.05 0.01 0.02 -0.01 43 1 0.04 -0.01 0.01 -0.19 -0.03 -0.05 -0.06 0.03 -0.08 44 1 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-0.04 0.11 0.05 -0.04 0.03 63 6 0.01 0.02 -0.03 0.01 -0.01 -0.04 0.00 -0.04 -0.03 64 6 0.02 0.01 -0.02 0.02 -0.04 -0.06 0.01 -0.03 -0.09 65 1 0.01 0.09 -0.10 0.05 0.03 -0.13 0.04 0.01 -0.13 66 1 -0.04 0.02 0.10 -0.03 -0.05 0.02 0.02 -0.01 -0.07 67 1 0.09 -0.11 -0.03 0.07 -0.15 -0.08 -0.02 -0.09 -0.13 68 6 0.01 -0.03 -0.05 -0.01 -0.04 -0.07 -0.04 -0.04 -0.05 69 1 -0.09 -0.04 -0.05 -0.07 -0.05 -0.06 -0.07 -0.04 -0.05 70 1 0.05 -0.11 -0.10 0.01 -0.07 -0.11 -0.04 -0.02 -0.10 71 1 0.06 0.02 -0.03 -0.01 -0.03 -0.06 -0.09 -0.06 -0.02 72 6 -0.01 0.03 0.04 -0.02 -0.02 -0.02 -0.01 -0.06 -0.03 73 1 0.01 -0.02 0.08 -0.02 -0.04 -0.01 -0.04 -0.08 -0.01 74 1 -0.04 0.08 0.07 -0.05 -0.00 -0.02 -0.01 -0.03 0.00 75 1 -0.01 0.04 0.05 -0.01 -0.05 -0.00 0.00 -0.07 -0.05 76 6 -0.02 0.00 -0.02 -0.02 0.03 -0.00 -0.02 0.05 -0.01 77 6 0.04 -0.04 0.00 -0.02 0.02 0.01 -0.01 0.05 -0.01 78 1 0.11 0.02 0.02 0.01 0.04 -0.01 0.03 0.07 -0.02 79 1 0.06 -0.11 0.03 -0.01 -0.01 0.05 -0.01 0.02 0.03 80 1 0.01 -0.05 -0.00 -0.06 0.02 -0.00 -0.05 0.06 -0.01 81 6 -0.04 0.03 -0.02 -0.04 0.06 -0.01 -0.02 0.05 -0.04 82 1 -0.05 -0.03 -0.21 -0.02 0.06 -0.06 -0.03 0.02 -0.10 83 1 -0.09 0.22 0.03 -0.07 0.08 -0.01 -0.07 0.08 -0.03 84 1 0.02 -0.09 0.13 -0.04 0.04 -0.00 0.02 0.01 -0.02 85 6 -0.03 0.02 -0.02 -0.05 0.01 -0.01 -0.09 0.08 -0.01 86 1 -0.02 0.02 0.00 -0.06 -0.00 -0.01 -0.13 0.05 0.05 87 1 -0.05 0.03 -0.02 -0.04 -0.01 0.01 -0.11 0.08 -0.01 88 1 -0.04 0.01 -0.03 -0.06 0.03 -0.03 -0.13 0.13 -0.06 52 53 54 A A A Frequencies -- 324.6689 325.8896 327.7495 Red. masses -- 2.7693 3.7027 2.5985 Frc consts -- 0.1720 0.2317 0.1645 IR Inten -- 7.1962 6.2476 2.4507 Atom AN X Y Z X Y Z X Y Z 1 22 0.01 -0.00 0.04 -0.01 0.02 0.11 -0.01 0.05 -0.03 2 16 -0.01 0.02 -0.03 -0.00 0.05 -0.06 0.00 -0.03 0.04 3 16 0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.00 4 16 -0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.00 -0.01 0.00 5 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 0.00 6 16 -0.01 -0.02 -0.03 -0.00 -0.06 -0.08 0.00 0.00 -0.00 7 15 0.01 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 0.00 8 15 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 9 7 -0.07 -0.14 0.02 0.06 0.11 0.12 0.03 0.06 -0.07 10 7 -0.09 0.15 0.06 0.01 -0.02 0.15 -0.05 0.08 -0.01 11 6 0.02 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.04 -0.02 12 6 0.03 -0.01 0.06 -0.03 0.02 -0.03 0.01 -0.03 -0.07 13 1 0.05 -0.09 0.05 -0.04 0.04 -0.02 -0.03 0.02 -0.05 14 1 0.03 0.01 0.14 -0.05 -0.01 -0.05 0.04 -0.02 -0.13 15 1 0.02 0.03 0.06 -0.03 0.02 -0.02 0.04 -0.10 -0.06 16 6 0.02 0.02 -0.00 -0.01 0.00 -0.03 0.04 0.01 0.04 17 1 0.16 0.15 -0.06 -0.09 -0.11 0.01 0.06 0.12 0.03 18 1 -0.06 -0.10 -0.14 0.03 0.10 0.06 0.02 -0.00 0.01 19 1 -0.04 0.00 0.19 0.03 0.02 -0.17 0.09 -0.03 0.14 20 6 -0.04 0.01 -0.10 -0.01 0.03 0.02 -0.02 -0.02 -0.04 21 1 -0.14 0.10 -0.05 0.00 0.06 0.01 -0.02 -0.10 -0.04 22 1 0.05 -0.03 -0.08 -0.02 0.03 0.05 -0.09 0.03 -0.08 23 1 -0.08 -0.05 -0.22 0.00 0.03 -0.01 0.04 0.04 0.00 24 6 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.06 0.02 0.01 25 6 -0.02 0.01 -0.02 0.01 0.01 0.02 0.06 0.02 -0.00 26 1 -0.01 0.01 -0.03 -0.02 -0.00 0.05 0.06 0.03 -0.02 27 1 -0.02 0.01 -0.02 0.02 0.04 0.01 0.06 0.01 0.00 28 1 -0.01 0.00 -0.03 0.00 0.03 0.03 0.07 0.02 -0.01 29 6 -0.06 0.00 0.01 0.04 -0.09 -0.04 0.04 0.13 0.05 30 1 -0.08 0.00 0.04 0.16 -0.14 -0.06 0.03 0.16 -0.03 31 1 -0.10 -0.01 -0.02 0.05 -0.03 -0.01 -0.00 0.22 0.07 32 1 -0.05 0.01 0.03 -0.04 -0.17 -0.08 0.05 0.11 0.16 33 6 0.00 0.03 0.04 -0.01 -0.02 -0.06 0.01 -0.08 0.02 34 1 0.06 0.01 0.06 -0.06 0.04 -0.18 -0.07 -0.09 0.14 35 1 -0.03 0.09 0.07 -0.02 -0.16 -0.07 0.02 -0.05 0.02 36 1 0.03 0.02 0.04 0.02 0.04 0.00 0.02 -0.19 -0.04 37 6 0.02 0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.02 0.03 38 6 0.04 0.04 -0.01 0.01 -0.01 -0.01 -0.01 -0.05 -0.04 39 1 0.00 0.08 -0.00 0.01 0.05 0.04 -0.06 -0.21 -0.20 40 1 0.08 0.05 -0.03 0.02 -0.00 -0.08 -0.10 -0.08 0.10 41 1 0.03 0.05 -0.00 -0.01 -0.08 0.01 0.12 0.08 -0.13 42 6 0.08 0.02 -0.02 -0.03 -0.04 0.03 -0.12 -0.04 0.06 43 1 0.24 -0.04 0.12 -0.12 0.02 -0.03 -0.23 0.05 -0.00 44 1 -0.09 0.01 0.01 0.05 -0.05 0.02 -0.06 -0.03 0.04 45 1 0.17 0.11 -0.20 -0.08 -0.08 0.13 -0.19 -0.16 0.14 46 6 -0.02 -0.05 0.02 0.03 0.02 -0.02 0.01 -0.02 0.03 47 1 -0.06 -0.06 -0.03 0.02 0.05 0.02 0.05 -0.04 0.05 48 1 -0.03 -0.07 0.06 0.02 0.01 -0.03 0.02 0.00 -0.00 49 1 -0.03 -0.06 0.06 0.05 0.04 -0.05 0.01 -0.03 0.05 50 6 0.02 -0.01 -0.01 -0.00 0.01 -0.04 -0.00 -0.02 -0.02 51 6 -0.01 -0.02 0.08 0.04 0.09 -0.08 -0.01 -0.01 0.01 52 1 -0.13 -0.10 0.04 0.11 0.12 -0.06 -0.04 -0.06 -0.01 53 1 -0.01 -0.01 0.22 -0.01 0.13 -0.14 -0.03 0.02 0.08 54 1 0.07 0.03 0.04 0.07 0.08 -0.05 0.04 0.03 -0.02 55 6 0.03 -0.02 -0.02 -0.03 0.04 -0.02 -0.01 -0.01 0.02 56 1 0.08 -0.09 -0.04 -0.14 0.14 0.01 0.02 0.00 0.02 57 1 0.01 0.03 -0.08 -0.02 -0.02 0.07 -0.04 -0.02 0.02 58 1 0.01 -0.01 0.05 0.01 0.07 -0.14 -0.01 -0.00 0.05 59 6 0.02 0.05 -0.07 0.00 0.01 -0.05 -0.01 0.02 -0.06 60 1 0.01 0.11 -0.03 0.03 0.02 -0.05 -0.00 0.06 -0.04 61 1 0.03 0.07 -0.09 -0.01 -0.02 -0.03 -0.01 0.01 -0.07 62 1 0.04 0.02 -0.12 -0.01 0.02 -0.07 -0.01 0.02 -0.09 63 6 -0.01 -0.03 0.01 -0.03 0.01 -0.00 -0.03 -0.01 0.02 64 6 -0.01 -0.02 -0.04 -0.01 -0.03 -0.03 -0.01 -0.04 -0.01 65 1 0.04 -0.10 0.05 0.07 -0.16 0.12 0.05 -0.16 0.12 66 1 0.05 -0.04 -0.18 0.04 -0.10 -0.23 0.03 -0.10 -0.18 67 1 -0.11 0.08 -0.04 -0.10 0.12 -0.01 -0.09 0.09 0.01 68 6 -0.04 0.01 0.02 -0.02 0.01 0.00 -0.02 0.06 0.06 69 1 -0.06 0.04 -0.01 -0.09 0.03 -0.02 0.03 0.10 0.02 70 1 -0.04 0.02 0.00 0.01 -0.06 -0.01 -0.03 0.08 0.11 71 1 -0.06 0.01 0.07 0.02 0.06 0.04 -0.02 0.06 0.09 72 6 -0.02 -0.04 -0.01 -0.03 0.03 0.05 -0.03 -0.01 -0.00 73 1 0.01 -0.00 -0.03 0.01 0.01 0.06 -0.03 0.01 -0.02 74 1 -0.02 -0.07 -0.04 -0.06 0.04 0.05 -0.04 -0.03 -0.02 75 1 -0.02 -0.04 0.02 -0.04 0.04 0.07 -0.03 -0.03 0.01 76 6 0.01 -0.01 -0.00 -0.00 -0.04 0.01 0.01 -0.02 0.02 77 6 0.09 -0.02 -0.01 0.10 -0.08 0.02 0.07 -0.02 -0.00 78 1 0.10 -0.00 0.02 0.08 -0.06 0.10 0.05 -0.02 0.03 79 1 0.10 -0.06 -0.09 0.10 -0.11 -0.09 0.07 -0.03 -0.09 80 1 0.15 0.01 0.01 0.21 -0.09 0.04 0.15 -0.00 0.02 81 6 0.02 -0.04 -0.03 -0.03 -0.01 -0.03 0.00 -0.02 -0.03 82 1 -0.01 -0.08 -0.05 -0.01 -0.02 -0.14 0.01 -0.02 -0.05 83 1 0.00 -0.05 -0.03 -0.11 0.05 -0.02 -0.05 -0.04 -0.04 84 1 0.08 -0.05 -0.04 0.01 -0.04 -0.01 0.04 -0.01 -0.06 85 6 -0.00 0.04 0.02 -0.03 -0.02 0.02 0.01 -0.01 0.02 86 1 0.02 0.06 0.07 0.00 0.00 0.07 0.03 0.00 0.04 87 1 -0.05 0.07 -0.00 -0.09 -0.00 0.03 -0.03 -0.00 0.03 88 1 0.00 0.02 0.01 -0.03 -0.05 -0.01 0.01 -0.04 0.00 55 56 57 A A A Frequencies -- 333.5370 340.9839 343.1647 Red. masses -- 2.0463 1.8335 3.1112 Frc consts -- 0.1341 0.1256 0.2159 IR Inten -- 30.4940 6.0849 3.0706 Atom AN X Y Z X Y Z X Y Z 1 22 0.05 0.00 -0.04 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 2 16 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.01 -0.01 0.01 3 16 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 4 16 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 16 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 6 16 -0.00 0.02 0.02 0.00 -0.00 0.00 0.01 -0.01 -0.01 7 15 0.01 -0.01 -0.00 0.02 0.00 0.01 -0.02 0.01 0.03 8 15 0.01 0.00 -0.00 -0.02 -0.00 -0.01 0.02 0.01 -0.02 9 7 0.01 -0.02 -0.04 0.05 0.06 0.06 -0.02 -0.01 0.22 10 7 -0.01 0.04 -0.05 -0.07 0.10 -0.07 0.01 -0.00 -0.20 11 6 0.01 0.01 0.01 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 12 6 -0.02 0.03 0.00 -0.04 0.02 -0.04 -0.00 -0.02 0.00 13 1 -0.02 0.05 0.00 -0.06 0.07 -0.04 0.02 -0.05 -0.00 14 1 -0.06 -0.00 -0.00 -0.10 -0.03 -0.08 0.01 -0.01 0.03 15 1 -0.04 0.08 -0.00 -0.06 0.07 -0.04 -0.00 -0.03 -0.01 16 6 -0.04 -0.03 -0.02 -0.00 -0.03 -0.01 0.04 0.04 -0.03 17 1 -0.14 -0.18 0.03 -0.15 -0.17 0.05 0.11 0.09 -0.06 18 1 0.04 0.00 0.09 0.09 0.05 0.13 -0.02 0.09 -0.10 19 1 -0.07 0.01 -0.18 0.02 -0.00 -0.19 0.10 0.01 0.01 20 6 0.05 -0.01 0.05 0.01 0.01 -0.02 -0.08 0.04 -0.08 21 1 0.10 -0.04 0.03 0.02 -0.04 -0.02 -0.19 0.16 -0.03 22 1 0.04 -0.01 0.04 -0.04 0.04 -0.04 -0.04 0.02 -0.02 23 1 0.04 -0.01 0.12 0.05 0.05 0.01 -0.08 0.02 -0.24 24 6 -0.02 -0.02 0.02 0.02 0.00 0.02 -0.01 0.01 -0.02 25 6 -0.05 -0.01 0.00 -0.02 0.03 0.01 0.03 0.02 0.01 26 1 -0.06 0.00 -0.01 -0.03 0.03 0.02 0.09 -0.03 0.06 27 1 -0.04 0.01 -0.02 -0.01 0.06 -0.02 -0.01 -0.01 -0.02 28 1 -0.09 -0.04 0.02 -0.05 0.03 0.04 0.05 0.11 0.03 29 6 -0.00 -0.02 0.01 0.04 -0.04 0.00 0.01 -0.06 -0.04 30 1 -0.06 -0.01 0.05 0.14 -0.08 -0.03 0.10 -0.11 -0.04 31 1 0.03 -0.10 -0.00 0.02 0.03 0.02 0.01 -0.04 -0.03 32 1 0.03 0.03 -0.04 -0.04 -0.12 -0.00 -0.05 -0.12 -0.08 33 6 0.01 0.05 -0.01 0.00 0.01 -0.03 -0.03 -0.02 -0.02 34 1 0.06 0.07 -0.10 -0.04 0.08 -0.21 -0.08 0.00 -0.04 35 1 0.01 0.02 -0.02 -0.03 -0.16 -0.04 -0.04 -0.07 -0.02 36 1 -0.00 0.15 0.04 0.05 0.10 0.06 -0.00 -0.04 -0.02 37 6 -0.00 0.01 -0.02 0.01 -0.02 0.00 0.01 -0.00 0.01 38 6 -0.02 0.01 0.05 0.01 -0.02 0.01 0.03 0.01 -0.06 39 1 0.05 0.12 0.20 0.04 0.15 0.16 -0.04 0.04 -0.10 40 1 0.03 0.03 -0.07 0.05 0.02 -0.19 0.03 0.02 -0.11 41 1 -0.13 -0.12 0.13 -0.06 -0.21 0.08 0.09 -0.01 -0.09 42 6 0.05 0.02 -0.05 -0.01 -0.02 -0.00 0.01 -0.01 0.04 43 1 0.09 -0.03 -0.04 -0.00 -0.01 0.02 0.02 0.01 0.07 44 1 0.03 0.04 -0.05 -0.06 -0.00 -0.00 -0.01 -0.04 0.05 45 1 0.07 0.06 -0.08 -0.01 -0.04 -0.04 0.02 -0.00 0.03 46 6 -0.04 0.02 -0.01 -0.03 -0.01 0.01 0.07 -0.02 -0.00 47 1 -0.08 0.05 -0.02 -0.10 0.04 0.01 0.10 -0.03 0.01 48 1 -0.05 0.01 0.04 -0.05 -0.05 0.07 0.08 -0.03 -0.08 49 1 -0.05 0.04 -0.05 -0.00 0.02 -0.03 0.10 -0.03 0.03 50 6 -0.00 -0.02 -0.02 -0.02 -0.00 -0.00 0.02 -0.01 0.01 51 6 0.01 0.00 -0.04 -0.04 -0.04 0.05 -0.01 -0.05 0.02 52 1 0.01 -0.06 -0.06 -0.12 -0.08 0.03 -0.04 -0.11 -0.01 53 1 -0.02 0.03 0.01 -0.03 -0.04 0.14 0.02 -0.07 0.08 54 1 0.04 0.05 -0.09 -0.01 -0.01 0.03 -0.01 -0.02 -0.03 55 6 -0.02 0.00 0.06 0.01 -0.04 -0.01 0.00 0.00 0.06 56 1 -0.03 0.11 0.09 0.16 -0.16 -0.05 -0.03 0.11 0.09 57 1 -0.04 -0.07 0.14 -0.02 0.05 -0.13 0.01 -0.06 0.15 58 1 -0.01 0.01 0.02 -0.03 -0.05 0.15 0.01 -0.01 -0.00 59 6 -0.04 -0.02 -0.03 0.02 0.03 -0.02 -0.04 -0.05 0.04 60 1 -0.04 -0.01 -0.03 0.06 0.07 -0.01 -0.11 -0.10 0.03 61 1 -0.05 -0.06 -0.06 0.03 0.05 0.01 -0.05 -0.06 -0.02 62 1 -0.07 0.01 -0.02 0.03 0.01 -0.08 -0.05 -0.03 0.13 63 6 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.01 0.02 -0.01 64 6 0.01 -0.07 0.00 -0.02 0.01 0.01 0.02 -0.02 0.05 65 1 0.09 -0.27 0.22 -0.05 0.17 -0.17 0.01 -0.19 0.23 66 1 0.03 -0.19 -0.26 -0.06 0.08 0.20 0.03 -0.10 -0.11 67 1 -0.07 0.14 0.07 0.05 -0.18 -0.05 0.01 0.17 0.15 68 6 0.02 0.08 0.06 -0.01 0.01 0.03 0.06 0.06 0.03 69 1 0.09 0.12 0.02 -0.03 0.02 0.02 0.18 0.08 0.02 70 1 -0.00 0.10 0.14 -0.01 -0.01 0.04 0.01 0.14 0.12 71 1 0.02 0.08 0.07 0.01 0.02 0.05 0.03 0.03 -0.01 72 6 -0.05 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.02 -0.04 73 1 -0.08 -0.01 -0.02 0.07 0.05 -0.01 -0.07 -0.02 -0.05 74 1 -0.08 -0.00 -0.02 0.04 -0.03 -0.02 -0.06 -0.01 -0.04 75 1 -0.03 -0.06 -0.02 -0.00 0.05 0.04 0.00 -0.09 -0.04 76 6 0.01 -0.01 0.04 -0.00 -0.02 -0.02 0.01 0.03 0.02 77 6 0.06 -0.01 0.02 0.01 -0.02 -0.02 -0.03 0.06 0.01 78 1 0.03 -0.01 0.05 0.01 -0.02 -0.03 -0.03 0.04 -0.03 79 1 0.05 -0.02 -0.06 0.01 -0.02 -0.03 -0.04 0.07 0.05 80 1 0.13 0.00 0.04 0.01 -0.01 -0.02 -0.08 0.07 0.00 81 6 -0.02 0.01 -0.04 0.02 -0.02 0.03 0.01 0.02 -0.01 82 1 0.00 0.00 -0.16 0.01 0.01 0.18 -0.00 -0.02 -0.12 83 1 -0.14 0.05 -0.05 0.11 -0.13 0.01 -0.06 0.09 -0.00 84 1 0.04 -0.00 -0.05 -0.05 0.03 -0.02 0.07 -0.03 0.03 85 6 -0.01 -0.04 0.03 0.07 0.01 -0.01 -0.01 -0.02 0.01 86 1 -0.03 -0.05 0.02 0.11 0.04 -0.02 -0.07 -0.08 -0.04 87 1 -0.03 -0.08 0.07 0.08 0.04 -0.05 0.05 -0.08 0.04 88 1 -0.03 -0.04 -0.01 0.10 -0.02 0.06 -0.03 0.03 -0.01 58 59 60 A A A Frequencies -- 352.1589 359.9517 363.1615 Red. masses -- 1.5879 1.7706 4.8571 Frc consts -- 0.1160 0.1352 0.3774 IR Inten -- 26.9206 34.9768 58.5445 Atom AN X Y Z X Y Z X Y Z 1 22 -0.04 -0.02 -0.02 0.00 -0.04 0.01 -0.04 -0.01 0.16 2 16 0.01 0.00 0.01 -0.00 0.01 -0.01 -0.01 0.05 -0.08 3 16 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.04 -0.02 -0.00 4 16 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.02 5 16 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.01 -0.00 6 16 0.00 0.01 0.02 -0.00 0.01 0.01 -0.02 -0.05 -0.07 7 15 0.00 0.01 0.01 0.02 0.00 -0.01 0.01 0.01 -0.05 8 15 -0.01 -0.00 0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.05 9 7 -0.01 -0.00 -0.02 0.07 0.08 0.01 -0.00 0.01 -0.20 10 7 -0.02 0.00 0.06 -0.06 0.07 -0.03 -0.01 -0.01 -0.19 11 6 0.01 -0.02 -0.01 0.00 0.02 0.01 0.00 0.01 -0.01 12 6 -0.01 -0.00 -0.04 -0.02 0.03 0.02 0.01 0.00 -0.00 13 1 0.02 0.02 -0.04 -0.10 0.06 0.04 0.07 -0.02 -0.02 14 1 -0.04 -0.03 -0.03 -0.01 0.03 -0.06 0.00 0.00 0.05 15 1 -0.03 0.02 -0.06 0.02 0.02 0.08 -0.01 0.03 -0.04 16 6 0.02 -0.01 0.03 -0.05 -0.03 -0.03 -0.02 -0.01 0.05 17 1 -0.13 -0.08 0.08 0.08 0.01 -0.07 -0.16 -0.04 0.10 18 1 0.11 0.08 0.16 -0.11 -0.16 -0.14 0.06 -0.01 0.16 19 1 0.08 -0.00 -0.11 -0.16 -0.01 0.08 -0.03 0.00 -0.00 20 6 0.01 -0.01 -0.03 0.02 0.01 0.03 0.06 -0.04 0.04 21 1 0.01 -0.09 -0.03 0.04 0.04 0.02 0.15 -0.14 0.00 22 1 -0.05 0.02 -0.07 0.06 -0.02 0.06 0.04 -0.02 -0.01 23 1 0.05 0.03 0.02 -0.01 -0.02 0.04 0.06 -0.03 0.18 24 6 0.02 0.02 0.01 -0.02 -0.02 0.00 0.03 0.00 -0.01 25 6 0.00 0.02 0.00 -0.01 -0.03 0.01 0.01 0.01 -0.02 26 1 0.04 0.00 0.01 -0.09 0.02 -0.01 0.01 0.01 -0.04 27 1 -0.03 0.02 -0.05 0.04 -0.01 0.09 -0.00 0.01 -0.04 28 1 -0.03 0.05 0.04 0.02 -0.11 -0.04 -0.02 -0.01 -0.01 29 6 0.02 0.02 0.02 0.01 -0.03 -0.02 -0.03 0.06 0.04 30 1 0.06 0.01 -0.01 -0.02 -0.02 0.00 -0.08 0.09 0.03 31 1 -0.01 0.07 0.03 0.05 -0.08 -0.01 -0.08 0.08 0.02 32 1 -0.02 -0.02 0.05 0.03 0.01 -0.08 0.02 0.08 0.13 33 6 -0.00 -0.01 0.01 -0.01 0.01 -0.03 0.03 -0.02 0.05 34 1 -0.05 0.06 -0.14 0.03 -0.06 0.14 0.03 0.00 -0.02 35 1 -0.07 -0.16 0.03 0.11 0.17 -0.10 -0.05 -0.07 0.11 36 1 0.09 0.05 0.10 -0.15 -0.04 -0.16 0.12 -0.01 0.12 37 6 0.01 -0.01 0.02 0.00 -0.00 -0.02 0.02 -0.01 0.00 38 6 0.02 -0.01 -0.02 -0.01 -0.00 0.05 0.01 -0.01 0.02 39 1 0.03 0.16 0.11 0.01 -0.21 -0.09 0.04 0.05 0.08 40 1 0.04 0.02 -0.24 -0.05 -0.05 0.31 0.03 0.00 -0.04 41 1 -0.01 -0.22 0.04 -0.00 0.23 -0.01 -0.03 -0.08 0.05 42 6 -0.00 -0.00 -0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.00 43 1 0.04 -0.01 0.04 -0.10 0.02 -0.06 -0.01 0.01 0.02 44 1 -0.10 0.02 -0.00 0.07 -0.03 -0.00 -0.05 -0.00 0.01 45 1 0.02 -0.02 -0.09 -0.07 -0.04 0.10 -0.02 -0.04 -0.02 46 6 -0.02 -0.02 0.03 -0.00 0.03 -0.03 -0.06 -0.01 0.03 47 1 -0.05 -0.01 0.01 -0.06 0.10 0.00 -0.07 -0.03 -0.02 48 1 -0.03 -0.03 0.06 -0.02 -0.03 -0.01 -0.06 0.03 0.11 49 1 -0.02 -0.02 0.02 0.06 0.07 -0.07 -0.12 -0.02 0.02 50 6 0.02 0.00 0.03 0.00 0.01 0.02 0.03 0.01 0.00 51 6 0.02 -0.00 0.02 -0.02 -0.03 0.03 -0.01 -0.05 0.04 52 1 0.04 0.06 0.05 -0.05 -0.03 0.03 -0.06 -0.06 0.03 53 1 0.04 -0.03 -0.05 0.01 -0.06 0.04 0.03 -0.08 0.08 54 1 -0.03 -0.05 0.06 -0.06 -0.04 0.03 -0.03 -0.05 0.03 55 6 0.02 0.00 -0.04 0.04 -0.03 -0.02 0.01 0.03 0.03 56 1 -0.17 0.09 -0.01 -0.06 0.03 0.00 0.03 0.05 0.04 57 1 0.15 -0.05 0.07 0.17 -0.05 0.06 -0.01 0.01 0.05 58 1 0.05 -0.04 -0.25 0.04 -0.11 -0.15 0.01 0.04 0.05 59 6 0.02 0.00 0.04 0.01 0.01 0.03 -0.03 -0.04 0.04 60 1 -0.04 -0.03 0.03 0.01 0.01 0.03 -0.18 -0.14 0.02 61 1 0.04 0.05 0.00 0.02 0.04 0.03 -0.01 0.02 -0.05 62 1 0.06 -0.03 0.07 0.03 0.00 0.02 0.03 -0.07 0.20 63 6 0.04 -0.01 -0.02 0.02 -0.02 -0.00 -0.01 0.01 -0.03 64 6 0.01 0.05 0.00 -0.01 0.04 0.01 -0.02 -0.03 0.09 65 1 -0.02 -0.14 0.19 -0.04 -0.10 0.14 -0.08 -0.09 0.14 66 1 0.13 0.03 -0.21 0.09 0.04 -0.15 -0.08 -0.07 0.10 67 1 -0.10 0.29 0.06 -0.10 0.21 0.05 0.08 0.03 0.17 68 6 0.00 -0.04 -0.05 0.01 -0.02 -0.00 0.07 0.05 0.02 69 1 0.02 -0.07 -0.01 0.06 -0.03 0.01 0.24 0.07 0.02 70 1 -0.01 0.03 -0.09 -0.01 0.04 0.00 0.02 0.13 0.16 71 1 -0.06 -0.09 -0.07 -0.03 -0.06 -0.03 0.07 0.02 -0.05 72 6 0.02 -0.04 -0.04 0.02 -0.03 -0.03 -0.01 0.01 -0.04 73 1 0.00 -0.02 -0.05 0.07 0.04 -0.07 -0.03 -0.00 -0.03 74 1 -0.00 -0.05 -0.05 -0.01 -0.10 -0.10 -0.02 0.02 -0.03 75 1 0.03 -0.07 -0.02 -0.00 -0.04 0.04 -0.00 -0.01 -0.05 76 6 -0.00 0.04 -0.00 -0.02 0.02 -0.00 0.01 0.02 0.01 77 6 -0.00 0.05 -0.01 0.01 0.02 -0.01 -0.04 0.03 0.01 78 1 0.04 0.06 -0.04 0.06 0.05 -0.04 -0.03 0.01 -0.04 79 1 0.01 0.01 0.03 0.02 -0.02 0.01 -0.04 0.05 0.05 80 1 -0.04 0.07 -0.01 -0.02 0.05 -0.02 -0.09 0.04 -0.00 81 6 0.02 -0.03 0.00 0.01 -0.03 0.02 0.02 0.00 0.01 82 1 -0.05 -0.13 -0.14 -0.05 -0.11 -0.07 0.01 -0.01 0.01 83 1 0.00 0.10 0.03 0.02 0.07 0.05 0.03 0.02 0.02 84 1 0.13 -0.13 0.10 0.08 -0.11 0.11 0.02 -0.01 0.03 85 6 -0.03 0.04 -0.00 0.02 0.03 -0.00 0.03 0.00 0.00 86 1 -0.02 0.05 0.02 0.07 0.07 -0.00 -0.10 -0.11 -0.05 87 1 -0.06 0.05 0.00 -0.03 0.05 -0.01 0.21 -0.06 -0.02 88 1 -0.04 0.03 -0.03 0.04 -0.04 0.01 0.01 0.15 0.08 61 62 63 A A A Frequencies -- 372.4218 380.2809 397.9019 Red. masses -- 1.3528 1.6820 2.0705 Frc consts -- 0.1105 0.1433 0.1931 IR Inten -- 16.3120 42.8631 1.6801 Atom AN X Y Z X Y Z X Y Z 1 22 0.02 0.02 0.01 0.03 -0.04 -0.01 -0.00 0.02 -0.00 2 16 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -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 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 6 16 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 7 15 -0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.05 -0.01 8 15 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 9 7 -0.01 -0.02 -0.01 0.04 0.05 -0.01 0.04 0.06 0.02 10 7 0.02 -0.02 -0.04 -0.03 0.04 0.01 0.00 -0.02 -0.00 11 6 -0.01 0.00 -0.00 -0.04 -0.00 0.02 -0.02 -0.05 0.01 12 6 0.01 -0.01 0.00 0.00 -0.02 0.02 -0.01 -0.05 -0.00 13 1 0.05 -0.03 -0.01 0.27 -0.12 -0.04 -0.14 -0.00 0.02 14 1 0.00 -0.00 0.04 -0.05 -0.04 0.26 0.05 -0.02 -0.12 15 1 -0.01 -0.00 -0.03 -0.12 0.05 -0.17 0.07 -0.12 0.10 16 6 0.00 0.01 -0.00 0.01 0.05 -0.04 0.06 0.02 -0.04 17 1 -0.03 -0.01 0.01 0.02 0.01 -0.04 0.09 0.01 -0.05 18 1 0.02 0.05 0.03 -0.01 0.15 -0.03 0.02 0.15 -0.06 19 1 0.03 0.01 -0.04 0.09 0.03 -0.09 0.17 -0.01 -0.08 20 6 -0.00 -0.00 0.01 -0.03 0.00 0.05 -0.03 0.07 0.06 21 1 0.01 -0.01 0.00 -0.01 0.04 0.05 -0.05 0.23 0.07 22 1 -0.01 0.00 0.01 -0.03 -0.01 0.09 -0.06 0.06 0.19 23 1 0.00 0.00 0.03 -0.03 -0.00 0.05 -0.00 0.09 -0.07 24 6 0.00 0.00 -0.01 -0.03 0.01 -0.04 0.04 -0.04 -0.04 25 6 0.01 0.01 -0.01 0.01 -0.02 -0.04 0.00 0.01 -0.03 26 1 0.02 -0.00 -0.01 0.22 -0.13 -0.00 -0.01 -0.01 0.02 27 1 -0.00 -0.00 -0.02 -0.11 -0.13 -0.16 0.01 0.06 -0.08 28 1 0.01 0.02 -0.01 -0.01 0.15 0.05 -0.03 0.06 0.02 29 6 -0.01 0.01 -0.00 -0.05 -0.03 -0.03 0.00 0.06 0.01 30 1 -0.04 0.02 0.01 -0.04 -0.04 0.00 -0.05 0.10 -0.05 31 1 -0.02 -0.00 -0.02 -0.09 -0.02 -0.06 -0.06 0.14 0.00 32 1 0.01 0.03 0.01 -0.05 -0.04 -0.02 0.03 0.07 0.14 33 6 0.01 -0.01 0.02 0.00 0.01 0.07 0.06 -0.07 0.01 34 1 0.01 0.01 -0.01 0.03 0.03 0.00 0.07 -0.09 0.07 35 1 -0.04 -0.04 0.06 -0.12 -0.03 0.16 0.04 -0.02 0.04 36 1 0.07 -0.00 0.07 0.13 0.01 0.16 0.08 -0.11 0.00 37 6 -0.00 0.00 0.00 -0.01 0.04 0.01 -0.06 -0.04 -0.04 38 6 -0.01 -0.00 -0.01 -0.04 -0.06 -0.03 -0.04 0.09 0.06 39 1 -0.01 0.03 0.01 -0.01 -0.09 -0.02 -0.03 0.20 0.15 40 1 -0.01 0.00 -0.05 -0.14 -0.06 -0.07 0.13 0.11 0.07 41 1 -0.00 -0.05 -0.00 0.01 -0.14 -0.03 -0.20 0.15 0.11 42 6 0.00 0.00 0.01 -0.03 0.05 0.00 0.08 -0.05 -0.00 43 1 0.01 0.00 0.01 -0.11 0.07 -0.08 0.22 -0.14 0.10 44 1 0.00 0.00 0.01 0.04 0.08 -0.01 0.04 -0.13 0.03 45 1 0.01 0.01 0.00 -0.08 -0.01 0.08 0.17 0.13 -0.06 46 6 0.00 -0.00 0.00 0.03 0.02 0.01 -0.06 0.00 -0.05 47 1 0.05 -0.05 -0.01 0.28 -0.19 -0.02 0.08 -0.09 -0.03 48 1 0.01 0.05 -0.01 0.09 0.30 -0.07 -0.02 0.19 -0.05 49 1 -0.05 -0.03 0.03 -0.22 -0.08 0.11 -0.22 -0.03 -0.05 50 6 -0.02 0.02 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 51 6 -0.03 -0.02 -0.02 -0.01 -0.00 0.01 -0.01 0.01 -0.00 52 1 -0.04 -0.04 -0.03 -0.04 -0.03 -0.00 -0.01 -0.00 -0.01 53 1 -0.00 -0.05 -0.02 -0.00 -0.01 0.04 -0.02 0.02 0.01 54 1 -0.09 -0.02 -0.04 -0.01 0.01 -0.00 -0.00 0.02 -0.01 55 6 0.04 -0.04 0.01 0.02 -0.01 -0.01 0.00 -0.02 0.00 56 1 0.03 -0.01 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.01 57 1 0.13 -0.05 0.04 0.04 0.00 -0.02 0.05 -0.02 0.03 58 1 0.01 -0.13 -0.04 0.01 -0.03 -0.01 -0.00 -0.05 -0.04 59 6 -0.02 0.02 0.01 0.01 0.01 -0.00 0.02 0.01 0.00 60 1 0.31 0.13 0.00 -0.04 -0.01 0.00 -0.10 -0.04 0.01 61 1 -0.10 -0.21 0.21 0.03 0.07 -0.03 0.07 0.14 -0.05 62 1 -0.23 0.17 -0.17 0.07 -0.03 0.02 0.13 -0.08 0.06 63 6 -0.01 -0.02 0.02 0.00 0.01 -0.00 -0.01 -0.01 0.00 64 6 -0.02 0.03 -0.04 0.01 -0.01 0.01 -0.01 0.01 -0.00 65 1 -0.01 -0.02 0.01 0.01 -0.01 0.01 -0.03 -0.01 0.01 66 1 0.06 0.05 -0.13 -0.01 -0.02 0.01 0.01 0.02 -0.02 67 1 -0.11 0.10 -0.05 0.02 -0.01 0.02 -0.04 0.04 0.00 68 6 -0.01 -0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 0.01 69 1 -0.02 0.01 0.02 0.01 -0.02 0.00 0.04 -0.01 0.01 70 1 -0.01 -0.01 0.03 0.01 -0.01 -0.01 -0.01 0.01 0.03 71 1 -0.02 -0.01 0.05 0.01 -0.01 -0.02 -0.00 -0.02 -0.01 72 6 0.02 -0.00 0.02 -0.00 0.00 -0.01 0.02 0.00 -0.01 73 1 0.23 0.13 -0.04 -0.03 -0.01 -0.00 0.05 0.03 -0.02 74 1 -0.07 -0.14 -0.13 0.01 0.01 0.00 0.03 -0.02 -0.03 75 1 -0.06 0.03 0.23 0.00 -0.01 -0.03 0.00 0.03 0.01 76 6 -0.00 0.00 -0.02 -0.02 -0.00 0.01 -0.03 -0.01 0.00 77 6 -0.02 -0.03 0.02 0.02 -0.00 -0.01 0.00 0.00 -0.02 78 1 -0.01 -0.01 0.03 0.04 0.01 -0.00 0.03 0.02 -0.03 79 1 -0.02 -0.02 0.08 0.03 -0.04 -0.05 0.01 -0.03 -0.04 80 1 -0.08 -0.09 -0.01 0.05 0.02 0.00 0.01 0.04 -0.01 81 6 -0.01 0.04 0.05 -0.02 -0.02 -0.01 -0.03 -0.02 0.01 82 1 -0.00 0.02 -0.04 -0.03 -0.03 -0.00 -0.04 -0.03 0.00 83 1 0.02 0.18 0.08 -0.02 -0.03 -0.01 -0.01 -0.00 0.02 84 1 -0.03 -0.03 0.16 0.00 -0.02 -0.02 -0.01 -0.03 0.03 85 6 -0.01 -0.02 -0.04 0.01 0.01 0.01 0.02 0.02 0.01 86 1 0.21 0.15 -0.01 -0.00 -0.01 -0.00 0.03 0.03 -0.00 87 1 -0.25 0.04 0.02 0.06 0.01 -0.01 0.04 0.04 -0.02 88 1 0.05 -0.27 -0.14 0.02 0.03 0.06 0.04 0.01 0.06 64 65 66 A A A Frequencies -- 398.9712 400.2813 401.7297 Red. masses -- 1.4632 2.0384 1.6322 Frc consts -- 0.1372 0.1924 0.1552 IR Inten -- 5.5158 18.5013 20.4178 Atom AN X Y Z X Y Z X Y Z 1 22 0.01 0.01 -0.00 -0.01 0.02 -0.03 0.01 0.01 -0.00 2 16 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 3 16 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 16 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 5 16 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 6 16 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 7 15 -0.00 -0.01 0.02 0.01 0.01 -0.03 -0.01 0.01 0.00 8 15 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.04 -0.02 9 7 -0.00 -0.00 -0.03 -0.01 -0.02 0.10 -0.02 -0.03 -0.01 10 7 0.01 -0.01 0.04 0.01 -0.01 0.05 0.05 -0.07 0.02 11 6 -0.01 -0.02 0.02 0.03 0.05 -0.04 -0.00 0.01 -0.00 12 6 0.01 -0.03 -0.00 -0.04 0.07 0.00 0.02 0.00 -0.01 13 1 -0.01 -0.00 0.00 -0.07 0.06 0.01 -0.02 0.01 0.00 14 1 0.04 -0.00 -0.04 -0.10 0.02 0.00 0.04 0.02 -0.03 15 1 0.03 -0.07 0.00 -0.04 0.15 0.04 0.04 -0.04 0.01 16 6 0.04 0.02 -0.00 -0.09 -0.05 0.01 -0.01 0.01 0.01 17 1 0.08 0.05 -0.02 -0.18 -0.14 0.04 -0.02 0.01 0.02 18 1 0.01 0.06 -0.03 -0.01 -0.17 0.08 0.00 0.00 0.02 19 1 0.09 -0.01 0.02 -0.24 0.01 -0.04 -0.00 0.01 0.01 20 6 -0.03 0.01 -0.00 0.08 -0.01 -0.00 -0.00 -0.02 -0.02 21 1 -0.07 0.02 0.01 0.14 -0.03 -0.03 -0.00 -0.06 -0.02 22 1 -0.05 0.02 0.00 0.14 -0.04 -0.01 0.00 -0.01 -0.05 23 1 -0.01 0.02 -0.04 0.02 -0.06 0.07 -0.00 -0.02 0.01 24 6 -0.01 0.00 0.02 0.04 -0.01 -0.05 -0.01 0.01 0.01 25 6 -0.01 -0.00 0.02 0.03 0.03 -0.04 0.01 -0.00 0.01 26 1 0.01 -0.02 0.01 -0.03 0.05 -0.03 -0.04 0.03 -0.00 27 1 -0.03 -0.02 -0.00 0.07 0.07 -0.02 0.03 -0.00 0.07 28 1 -0.02 0.02 0.03 0.02 -0.01 -0.05 0.03 -0.05 -0.03 29 6 0.03 0.01 -0.00 -0.07 -0.01 0.02 0.01 -0.00 -0.01 30 1 0.07 -0.01 -0.03 -0.17 0.01 0.10 0.02 -0.01 -0.00 31 1 0.08 0.02 0.03 -0.17 -0.06 -0.07 0.04 -0.02 0.00 32 1 0.01 -0.01 -0.04 -0.00 0.04 0.11 0.01 0.00 -0.04 33 6 -0.02 0.02 -0.02 0.06 -0.05 0.04 -0.02 0.01 -0.01 34 1 -0.03 0.02 -0.02 0.06 -0.04 0.03 -0.03 0.02 -0.03 35 1 0.03 0.02 -0.07 -0.04 -0.06 0.12 -0.01 -0.01 -0.02 36 1 -0.08 0.03 -0.05 0.17 -0.08 0.10 -0.02 0.02 -0.00 37 6 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.01 38 6 -0.01 -0.01 0.01 0.03 0.03 -0.04 0.00 -0.01 -0.01 39 1 -0.00 0.01 0.03 -0.02 -0.01 -0.11 -0.01 0.00 -0.01 40 1 -0.03 -0.01 -0.03 0.06 0.02 0.05 -0.02 -0.01 -0.05 41 1 -0.02 -0.05 0.02 0.05 0.12 -0.07 0.03 -0.04 -0.01 42 6 0.00 0.01 -0.03 0.00 -0.04 0.09 -0.01 0.01 -0.00 43 1 -0.01 -0.01 -0.06 0.03 0.02 0.18 -0.01 0.01 -0.01 44 1 0.02 0.05 -0.04 -0.05 -0.13 0.11 -0.01 0.02 -0.00 45 1 -0.00 0.01 -0.04 0.02 -0.01 0.08 -0.01 -0.00 -0.01 46 6 0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 0.01 47 1 -0.05 0.07 0.03 0.12 -0.14 -0.05 -0.05 0.04 0.02 48 1 -0.01 -0.07 0.00 0.03 0.12 -0.03 -0.00 -0.10 -0.00 49 1 0.09 0.04 -0.02 -0.15 -0.09 0.06 0.11 0.01 0.01 50 6 -0.00 0.03 0.02 0.00 0.02 0.00 -0.02 0.06 -0.03 51 6 -0.03 -0.01 0.02 -0.01 -0.00 0.00 -0.06 -0.01 -0.02 52 1 -0.04 0.01 0.03 -0.03 -0.02 -0.01 -0.16 -0.12 -0.07 53 1 0.02 -0.06 -0.01 0.02 -0.03 0.02 -0.01 -0.07 0.10 54 1 -0.09 -0.05 0.04 -0.03 -0.00 -0.01 -0.09 0.03 -0.09 55 6 0.04 -0.01 -0.03 0.03 0.01 -0.02 0.08 -0.02 0.01 56 1 0.05 -0.07 -0.05 0.04 -0.03 -0.03 0.15 -0.00 0.01 57 1 0.11 0.03 -0.07 0.04 0.03 -0.04 0.21 -0.01 0.03 58 1 0.03 -0.06 -0.03 0.02 -0.01 -0.00 0.03 -0.17 0.00 59 6 0.00 0.03 0.03 -0.00 0.02 0.01 0.02 0.04 0.00 60 1 0.23 0.09 0.02 0.05 0.02 0.01 -0.32 -0.11 -0.01 61 1 -0.05 -0.13 0.18 -0.02 -0.03 0.05 0.13 0.33 -0.17 62 1 -0.14 0.13 -0.09 -0.05 0.05 -0.01 0.29 -0.15 0.21 63 6 -0.04 -0.00 -0.04 -0.02 0.00 -0.03 -0.01 0.02 -0.01 64 6 -0.06 -0.04 0.03 -0.02 -0.02 0.02 -0.00 -0.01 0.02 65 1 -0.08 -0.07 0.06 -0.04 -0.02 0.02 -0.00 0.01 -0.00 66 1 -0.10 -0.07 0.03 -0.07 -0.04 0.06 -0.05 -0.03 0.07 67 1 0.01 -0.01 0.07 0.04 -0.04 0.05 0.07 -0.06 0.04 68 6 0.05 -0.02 -0.02 0.02 -0.01 -0.02 0.04 -0.02 -0.00 69 1 0.21 -0.05 0.03 0.12 -0.04 0.01 0.06 -0.03 0.01 70 1 0.00 0.04 0.12 -0.01 0.04 0.04 0.04 -0.04 0.03 71 1 0.07 -0.06 -0.14 0.02 -0.05 -0.09 0.07 -0.01 -0.04 72 6 -0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.03 0.00 0.01 73 1 0.10 0.07 -0.03 0.12 0.08 -0.04 0.10 0.10 -0.04 74 1 -0.03 -0.03 -0.08 -0.10 -0.06 -0.11 -0.12 -0.09 -0.12 75 1 -0.06 0.08 0.07 -0.06 0.01 0.14 -0.06 -0.02 0.16 76 6 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.06 -0.00 0.02 77 6 0.03 -0.04 -0.00 0.02 -0.02 0.00 0.03 -0.02 0.01 78 1 0.01 -0.03 0.04 0.00 -0.02 0.02 0.06 0.02 0.04 79 1 0.03 -0.04 -0.05 0.02 -0.01 -0.04 0.04 -0.08 -0.07 80 1 0.07 -0.06 0.01 0.05 -0.02 0.01 0.10 0.03 0.04 81 6 -0.02 0.02 -0.00 -0.01 0.01 -0.01 -0.08 -0.03 -0.01 82 1 -0.01 0.01 -0.10 -0.00 0.01 -0.05 -0.08 -0.04 -0.02 83 1 -0.05 0.13 0.02 -0.03 0.04 -0.01 -0.10 -0.06 -0.02 84 1 -0.02 -0.03 0.08 -0.01 -0.01 0.01 -0.04 -0.02 -0.04 85 6 0.01 0.03 0.01 0.00 0.01 0.01 0.01 -0.01 0.02 86 1 -0.27 -0.21 -0.04 -0.16 -0.12 -0.01 0.17 0.12 0.00 87 1 0.36 -0.06 -0.08 0.19 -0.04 -0.03 -0.12 0.04 0.04 88 1 -0.05 0.36 0.17 -0.04 0.20 0.09 0.07 -0.20 0.02 67 68 69 A A A Frequencies -- 405.1369 411.1036 417.6654 Red. masses -- 1.9855 2.0499 1.6508 Frc consts -- 0.1920 0.2041 0.1697 IR Inten -- 23.8207 16.1150 34.6635 Atom AN X Y Z X Y Z X Y Z 1 22 0.03 0.02 0.01 0.02 0.03 -0.01 0.02 -0.04 -0.01 2 16 -0.00 -0.00 0.00 0.00 -0.01 0.01 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 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 16 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 6 16 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 7 15 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 8 15 0.01 -0.02 0.03 -0.00 -0.04 -0.04 0.01 -0.00 -0.01 9 7 -0.01 -0.02 -0.00 -0.01 -0.02 0.00 0.02 0.03 0.00 10 7 0.01 -0.01 -0.07 0.00 -0.01 0.05 -0.02 0.04 0.04 11 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.05 0.01 -0.01 12 6 0.01 0.00 -0.00 -0.00 0.01 0.01 0.05 -0.02 -0.02 13 1 0.04 -0.02 -0.01 0.06 -0.01 -0.01 -0.13 0.02 0.02 14 1 0.02 0.02 0.03 -0.03 -0.01 0.05 0.19 0.09 -0.17 15 1 0.01 -0.00 -0.02 -0.04 0.05 -0.04 0.17 -0.20 0.09 16 6 -0.02 0.01 0.01 0.00 -0.00 0.01 -0.03 0.04 -0.02 17 1 -0.04 0.01 0.01 0.03 0.02 -0.00 -0.09 -0.00 0.00 18 1 -0.00 0.01 0.03 -0.01 -0.03 -0.02 -0.00 0.14 0.04 19 1 -0.02 0.01 -0.00 -0.02 0.00 0.04 0.04 0.04 -0.10 20 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.02 -0.01 0.02 21 1 0.02 -0.08 -0.02 -0.02 -0.03 -0.01 0.03 -0.07 0.00 22 1 -0.01 -0.00 -0.05 -0.01 0.00 -0.05 -0.01 -0.01 -0.01 23 1 0.00 -0.01 0.05 0.00 -0.00 -0.02 -0.03 -0.01 0.10 24 6 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.03 0.03 -0.01 25 6 0.01 -0.00 0.01 -0.03 0.00 0.00 0.08 -0.03 0.02 26 1 -0.08 0.05 -0.01 -0.08 0.03 -0.01 -0.14 0.09 -0.03 27 1 0.07 0.01 0.12 -0.00 0.05 -0.01 0.21 -0.03 0.33 28 1 0.07 -0.09 -0.06 -0.06 -0.03 0.01 0.26 -0.21 -0.19 29 6 -0.00 -0.00 -0.01 -0.00 -0.03 0.01 0.01 0.03 -0.05 30 1 0.01 -0.01 -0.01 -0.05 -0.02 0.05 0.05 0.01 -0.09 31 1 0.01 -0.01 -0.00 -0.00 -0.08 -0.01 0.05 0.05 -0.02 32 1 -0.01 -0.01 -0.04 0.02 0.01 -0.01 -0.03 0.00 -0.10 33 6 -0.01 0.01 0.01 0.02 0.02 -0.02 -0.04 0.01 0.05 34 1 -0.01 0.03 -0.02 0.05 0.02 -0.05 -0.06 0.03 0.01 35 1 -0.03 -0.01 0.03 0.04 0.02 -0.04 -0.13 -0.04 0.11 36 1 0.02 0.03 0.04 -0.01 0.07 -0.01 0.06 -0.01 0.11 37 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.03 0.01 0.00 38 6 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.04 0.01 -0.00 39 1 -0.00 -0.00 -0.01 -0.00 -0.05 -0.05 -0.04 0.08 0.05 40 1 -0.02 -0.01 -0.04 -0.04 -0.03 -0.01 -0.02 0.03 -0.09 41 1 0.02 -0.04 -0.02 0.05 -0.02 -0.04 -0.05 -0.06 0.02 42 6 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.01 0.01 0.02 43 1 -0.02 0.01 -0.00 -0.04 0.02 -0.03 0.08 -0.02 0.08 44 1 -0.01 0.02 0.00 -0.01 0.05 -0.01 -0.03 -0.03 0.03 45 1 -0.01 -0.00 0.00 -0.03 -0.01 -0.00 0.05 0.07 -0.03 46 6 0.01 -0.01 0.01 0.02 0.01 0.01 0.00 -0.04 0.00 47 1 0.01 -0.02 0.00 0.09 -0.05 0.01 -0.01 -0.02 0.00 48 1 0.01 -0.01 0.00 0.04 0.08 -0.01 0.00 -0.09 -0.05 49 1 0.01 -0.01 0.03 -0.05 -0.02 0.03 0.08 -0.04 0.04 50 6 -0.02 -0.01 0.01 -0.01 -0.04 -0.02 0.03 -0.01 -0.02 51 6 0.00 0.00 -0.09 0.03 0.07 0.04 0.03 0.01 0.01 52 1 0.07 -0.11 -0.12 0.04 0.12 0.06 0.00 -0.03 -0.01 53 1 -0.03 0.04 -0.05 -0.06 0.16 0.03 0.02 0.03 0.07 54 1 0.01 0.08 -0.18 0.14 0.07 0.09 0.07 0.03 -0.01 55 6 -0.03 -0.01 0.06 -0.06 -0.00 0.01 -0.01 0.04 0.01 56 1 -0.08 0.09 0.09 -0.11 0.06 0.03 0.00 0.05 0.01 57 1 0.01 -0.07 0.14 -0.09 -0.05 0.06 -0.09 0.02 0.00 58 1 -0.02 -0.04 -0.03 -0.03 0.04 -0.04 0.01 0.11 0.05 59 6 -0.02 -0.00 -0.00 0.05 -0.05 -0.00 -0.02 -0.03 -0.01 60 1 -0.09 -0.01 0.01 -0.16 -0.14 -0.02 -0.05 -0.05 -0.02 61 1 -0.01 0.04 -0.07 0.12 0.17 -0.07 -0.03 -0.06 -0.04 62 1 0.02 -0.03 0.02 0.24 -0.18 0.11 -0.04 -0.01 0.04 63 6 -0.01 -0.05 0.05 -0.04 -0.04 -0.03 0.01 -0.00 -0.02 64 6 -0.03 0.08 -0.07 -0.06 -0.05 -0.01 0.01 -0.01 0.01 65 1 -0.06 0.12 -0.11 -0.07 -0.16 0.10 -0.00 -0.00 0.00 66 1 0.13 0.21 -0.11 -0.02 -0.07 -0.11 -0.02 -0.02 0.04 67 1 -0.21 0.11 -0.15 -0.09 0.08 0.04 0.04 -0.03 0.02 68 6 -0.07 -0.05 0.04 0.01 0.04 0.04 -0.01 0.02 -0.01 69 1 -0.03 -0.08 0.07 0.09 0.11 -0.02 -0.01 0.04 -0.03 70 1 -0.09 0.04 -0.01 -0.01 0.04 0.15 -0.02 0.04 -0.02 71 1 -0.15 -0.12 0.02 0.04 0.07 0.06 -0.03 0.02 0.01 72 6 0.10 0.01 0.01 0.01 0.00 -0.01 -0.03 -0.03 0.01 73 1 0.19 0.07 -0.02 0.14 0.04 -0.02 0.14 0.07 -0.03 74 1 0.18 -0.08 -0.03 0.01 -0.04 -0.05 -0.19 -0.10 -0.13 75 1 0.05 0.13 0.03 -0.04 0.08 0.07 -0.07 -0.07 0.24 76 6 -0.03 -0.03 0.04 -0.02 -0.02 -0.06 0.02 -0.00 -0.01 77 6 0.02 0.04 -0.07 -0.08 -0.03 -0.03 -0.02 -0.00 0.00 78 1 0.07 0.04 -0.16 -0.06 -0.03 -0.07 -0.03 -0.02 -0.01 79 1 0.03 -0.03 -0.13 -0.08 -0.02 0.08 -0.03 0.02 0.04 80 1 0.03 0.18 -0.04 -0.18 -0.05 -0.06 -0.05 -0.02 -0.01 81 6 -0.05 -0.03 -0.01 0.00 0.02 0.12 0.03 0.01 0.02 82 1 -0.04 -0.03 -0.05 -0.01 0.01 0.13 0.03 0.02 0.06 83 1 -0.11 -0.03 -0.02 0.16 0.17 0.16 0.06 0.01 0.02 84 1 -0.02 -0.02 -0.03 -0.10 -0.06 0.28 -0.01 0.01 0.03 85 6 0.03 0.02 0.06 0.06 0.07 -0.04 0.01 0.00 -0.01 86 1 -0.17 -0.14 0.03 0.11 0.10 -0.04 -0.02 -0.02 -0.01 87 1 0.29 0.01 -0.05 0.10 0.14 -0.13 0.04 -0.00 -0.02 88 1 -0.00 0.26 0.24 0.11 0.05 0.08 -0.00 0.04 -0.00 70 71 72 A A A Frequencies -- 419.5143 424.1187 429.3366 Red. masses -- 1.3742 1.4533 1.4416 Frc consts -- 0.1425 0.1540 0.1566 IR Inten -- 9.5224 30.4470 4.1373 Atom AN X Y Z X Y Z X Y Z 1 22 -0.00 0.00 -0.01 0.03 0.00 0.00 0.02 0.01 -0.00 2 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 16 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 16 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 5 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 6 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 15 -0.00 0.00 -0.02 0.00 0.02 -0.01 -0.01 -0.01 -0.02 8 15 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 9 7 -0.01 -0.02 0.05 -0.01 -0.02 -0.01 0.00 0.01 0.04 10 7 0.00 -0.00 0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.03 11 6 -0.02 -0.01 -0.02 0.00 0.01 -0.00 -0.04 0.02 -0.03 12 6 -0.02 -0.02 0.00 0.00 0.02 -0.00 0.04 -0.01 -0.02 13 1 0.32 -0.16 -0.07 -0.20 0.09 0.04 0.21 -0.11 -0.06 14 1 -0.16 -0.09 0.33 0.07 0.05 -0.18 0.04 0.02 0.16 15 1 -0.20 0.17 -0.21 0.10 -0.07 0.14 -0.03 0.00 -0.14 16 6 -0.00 0.01 -0.00 -0.03 -0.02 -0.02 -0.03 0.05 0.02 17 1 -0.01 0.03 -0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 18 1 0.00 0.01 0.00 0.00 -0.01 0.03 -0.02 0.04 0.04 19 1 0.02 -0.00 0.02 -0.05 -0.00 -0.09 -0.01 0.04 0.07 20 6 -0.00 0.02 0.01 0.03 -0.01 0.03 -0.02 -0.03 -0.02 21 1 0.04 -0.00 -0.00 0.04 0.08 0.02 0.05 -0.18 -0.05 22 1 -0.05 0.04 0.02 0.10 -0.05 0.09 -0.04 0.00 -0.12 23 1 0.03 0.05 0.05 -0.03 -0.07 -0.01 0.00 -0.00 0.12 24 6 -0.01 0.02 -0.02 -0.02 0.05 -0.01 0.00 -0.01 0.00 25 6 0.05 -0.01 -0.00 0.05 -0.01 -0.01 0.02 0.00 0.04 26 1 0.11 -0.04 0.01 0.28 -0.12 0.01 -0.28 0.15 -0.00 27 1 0.02 -0.08 0.02 -0.08 -0.16 -0.09 0.20 0.10 0.29 28 1 0.11 0.04 -0.02 0.07 0.15 0.04 0.14 -0.23 -0.14 29 6 -0.01 0.05 -0.02 -0.02 0.02 -0.02 0.02 0.00 -0.01 30 1 0.03 0.04 -0.08 0.08 -0.02 -0.06 0.01 0.01 -0.03 31 1 -0.01 0.12 0.01 -0.04 0.10 0.00 0.04 -0.00 0.00 32 1 -0.04 -0.00 0.03 -0.09 -0.07 -0.00 0.02 0.02 -0.03 33 6 -0.03 -0.04 0.05 -0.05 -0.01 0.05 0.01 0.00 -0.01 34 1 -0.05 -0.06 0.12 -0.09 -0.01 0.08 0.01 0.01 -0.04 35 1 -0.07 -0.01 0.08 -0.10 -0.02 0.09 -0.00 -0.02 -0.01 36 1 0.02 -0.12 0.03 0.02 -0.08 0.05 0.01 0.03 0.00 37 6 0.04 -0.02 -0.03 -0.01 0.01 -0.01 -0.00 -0.02 -0.00 38 6 0.04 0.00 0.06 -0.02 0.01 -0.01 0.01 0.02 0.02 39 1 0.09 0.01 0.10 -0.02 0.03 -0.00 0.00 0.05 0.03 40 1 0.08 -0.00 0.09 -0.02 0.01 -0.04 0.06 0.02 0.02 41 1 -0.05 0.03 0.09 -0.02 -0.01 -0.01 -0.02 0.03 0.02 42 6 0.02 -0.03 -0.02 0.00 -0.00 0.04 0.01 -0.02 -0.00 43 1 -0.09 0.00 -0.14 0.03 0.01 0.08 0.02 -0.03 -0.01 44 1 0.15 -0.01 -0.05 -0.01 -0.06 0.05 0.02 -0.02 -0.00 45 1 -0.04 -0.08 0.11 0.02 0.03 0.03 0.02 -0.00 0.01 46 6 -0.04 0.03 -0.03 0.01 -0.04 -0.01 -0.02 0.00 0.01 47 1 -0.31 0.25 -0.01 -0.14 0.08 -0.00 0.08 -0.09 -0.02 48 1 -0.11 -0.22 0.11 -0.03 -0.25 -0.03 0.00 0.15 0.02 49 1 0.17 0.14 -0.15 0.22 0.01 -0.00 -0.17 -0.04 0.02 50 6 0.01 -0.00 -0.01 -0.03 -0.01 0.01 -0.05 -0.02 0.02 51 6 0.01 0.01 -0.00 -0.02 0.02 0.02 -0.03 0.02 0.03 52 1 -0.00 -0.02 -0.01 0.02 0.10 0.05 0.03 0.15 0.08 53 1 0.00 0.02 0.03 -0.03 0.02 -0.07 -0.05 0.03 -0.10 54 1 0.03 0.02 -0.01 -0.03 -0.03 0.07 -0.04 -0.05 0.11 55 6 -0.00 0.01 0.00 -0.01 -0.04 -0.02 -0.02 -0.06 -0.03 56 1 0.00 0.02 0.01 -0.03 -0.06 -0.02 -0.03 -0.11 -0.05 57 1 -0.02 0.00 0.01 0.04 -0.03 -0.02 0.05 -0.03 -0.06 58 1 0.00 0.02 0.01 -0.02 -0.08 -0.05 -0.03 -0.11 -0.06 59 6 -0.00 -0.01 -0.00 0.03 0.01 0.01 0.05 0.02 0.02 60 1 -0.04 -0.03 -0.01 0.09 0.04 0.01 0.15 0.07 0.02 61 1 0.00 0.01 -0.02 0.05 0.05 0.07 0.07 0.07 0.11 62 1 0.01 -0.02 0.03 0.06 -0.01 -0.06 0.08 -0.01 -0.10 63 6 -0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.02 -0.00 64 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 0.01 65 1 -0.00 -0.01 0.00 0.04 -0.08 0.05 0.02 -0.04 0.04 66 1 -0.01 -0.01 0.00 0.03 -0.05 -0.10 -0.01 -0.04 -0.02 67 1 0.00 -0.00 0.00 -0.04 0.04 -0.01 0.01 0.01 0.02 68 6 -0.00 0.01 -0.00 0.00 0.01 0.02 0.02 0.01 -0.00 69 1 0.01 0.01 -0.01 -0.03 0.02 -0.00 -0.00 0.01 -0.00 70 1 -0.01 0.02 0.00 0.02 -0.03 0.02 0.03 -0.02 0.01 71 1 -0.01 0.00 0.00 0.04 0.04 0.03 0.05 0.03 -0.01 72 6 -0.01 -0.00 0.01 0.01 0.02 -0.01 -0.01 0.01 -0.02 73 1 0.07 0.04 -0.01 -0.23 -0.13 0.06 -0.23 -0.12 0.03 74 1 -0.06 -0.04 -0.05 0.16 0.15 0.17 0.10 0.12 0.13 75 1 -0.03 -0.01 0.09 0.08 0.03 -0.27 0.06 -0.01 -0.24 76 6 0.00 -0.00 -0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.00 77 6 -0.01 -0.01 -0.00 -0.00 -0.02 -0.02 0.01 -0.00 0.01 78 1 -0.01 -0.01 -0.01 0.03 0.00 -0.02 0.02 0.01 0.03 79 1 -0.01 0.00 0.01 0.01 -0.05 -0.03 0.02 -0.02 -0.01 80 1 -0.02 -0.01 -0.01 -0.00 -0.00 -0.02 0.03 -0.01 0.01 81 6 0.00 0.00 0.01 -0.03 0.00 0.03 -0.02 0.00 -0.02 82 1 0.00 0.01 0.02 -0.04 -0.01 0.01 -0.02 -0.01 -0.05 83 1 0.02 0.02 0.02 0.01 0.05 0.05 -0.04 0.02 -0.01 84 1 -0.02 -0.00 0.03 -0.04 -0.03 0.08 0.01 -0.01 -0.00 85 6 0.01 0.01 -0.00 0.02 0.02 -0.00 -0.00 -0.01 0.00 86 1 -0.01 -0.01 -0.00 0.06 0.05 -0.01 0.01 0.01 -0.01 87 1 0.03 0.01 -0.02 0.04 0.05 -0.04 -0.02 -0.01 0.01 88 1 0.01 0.03 0.02 0.05 -0.00 0.06 0.00 -0.03 -0.01 73 74 75 A A A Frequencies -- 436.6803 438.8059 440.7219 Red. masses -- 12.0893 2.2123 1.8605 Frc consts -- 1.3582 0.2510 0.2129 IR Inten -- 5.5179 4.6551 0.9277 Atom AN X Y Z X Y Z X Y Z 1 22 0.02 0.01 0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 2 16 -0.02 0.06 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 3 16 -0.15 -0.19 -0.11 0.02 0.02 0.01 -0.00 -0.00 -0.00 4 16 0.34 -0.03 0.21 -0.04 0.01 -0.03 0.01 -0.00 0.00 5 16 -0.16 0.22 -0.13 0.02 -0.03 0.02 -0.00 0.00 -0.00 6 16 -0.02 -0.07 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 7 15 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 8 15 0.00 -0.02 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.01 9 7 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.02 0.04 10 7 -0.01 0.03 -0.01 -0.03 0.04 -0.01 -0.00 -0.00 -0.02 11 6 -0.02 0.01 -0.00 0.00 -0.00 0.01 -0.06 0.03 0.01 12 6 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.08 -0.01 -0.03 13 1 0.00 -0.01 0.00 -0.06 0.02 0.02 0.05 -0.01 -0.03 14 1 0.07 0.04 -0.01 0.01 0.01 -0.05 0.22 0.12 -0.07 15 1 0.05 -0.06 0.01 0.03 -0.02 0.04 0.14 -0.20 -0.04 16 6 -0.01 0.02 -0.01 0.00 -0.00 -0.01 -0.03 0.09 0.01 17 1 -0.02 0.01 -0.01 0.00 -0.03 -0.01 -0.01 0.13 -0.00 18 1 -0.01 0.05 0.00 0.00 0.02 -0.01 -0.05 0.12 -0.01 19 1 0.01 0.02 -0.02 0.01 -0.00 -0.04 0.02 0.06 0.04 20 6 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.03 -0.07 0.02 21 1 0.01 -0.02 0.01 -0.00 0.04 0.02 -0.01 -0.08 0.01 22 1 0.01 -0.02 0.01 0.01 -0.01 0.04 0.06 -0.11 -0.01 23 1 -0.03 -0.03 0.04 -0.01 -0.01 -0.01 -0.11 -0.15 0.06 24 6 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.05 -0.05 -0.02 25 6 0.02 -0.00 0.00 0.01 -0.01 -0.01 -0.06 0.03 -0.05 26 1 0.03 -0.01 0.00 0.04 -0.02 -0.01 -0.04 0.01 -0.03 27 1 0.02 -0.03 0.03 -0.01 -0.03 -0.03 -0.08 0.13 -0.23 28 1 0.05 -0.00 -0.02 0.01 0.02 -0.00 -0.21 0.06 0.07 29 6 -0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.06 -0.03 0.07 30 1 0.03 -0.01 -0.03 -0.01 -0.01 -0.00 -0.18 0.01 0.15 31 1 -0.02 0.05 0.00 -0.04 0.02 -0.01 -0.15 -0.07 -0.01 32 1 -0.04 -0.03 0.01 -0.03 -0.02 0.02 0.02 0.03 0.19 33 6 -0.01 0.00 0.02 0.00 -0.00 0.02 0.09 -0.03 -0.02 34 1 -0.01 0.00 0.02 0.01 -0.00 0.01 0.13 -0.03 -0.06 35 1 -0.04 -0.00 0.04 -0.03 -0.00 0.04 0.07 -0.03 -0.00 36 1 0.02 -0.01 0.03 0.03 -0.01 0.04 0.09 0.02 0.01 37 6 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 38 6 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 0.02 39 1 0.02 0.00 0.03 0.00 -0.02 0.00 0.03 -0.01 0.08 40 1 -0.01 -0.01 -0.00 -0.04 -0.01 -0.02 -0.06 -0.02 -0.04 41 1 -0.01 -0.03 0.02 -0.00 -0.04 -0.00 -0.03 -0.11 0.05 42 6 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 0.02 0.00 43 1 -0.01 0.01 -0.00 -0.01 0.02 0.00 -0.03 0.04 -0.01 44 1 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 -0.00 45 1 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.02 46 6 -0.01 0.00 -0.00 0.01 -0.01 -0.00 0.03 0.01 -0.02 47 1 -0.05 0.03 -0.00 -0.06 0.06 0.00 -0.20 0.21 0.01 48 1 -0.02 -0.04 0.02 -0.01 -0.11 -0.01 -0.03 -0.29 -0.01 49 1 0.02 0.01 -0.01 0.11 0.02 -0.00 0.30 0.09 -0.07 50 6 -0.04 -0.01 0.01 -0.06 -0.03 0.00 -0.02 -0.02 0.01 51 6 -0.03 0.03 0.01 -0.03 0.07 0.02 0.00 0.03 0.01 52 1 0.01 0.07 0.02 0.01 0.10 0.03 0.03 0.03 0.01 53 1 -0.06 0.06 -0.03 -0.10 0.15 0.01 -0.04 0.06 0.00 54 1 -0.00 0.02 0.03 0.06 0.08 0.04 0.04 0.04 0.01 55 6 -0.02 -0.04 0.02 -0.05 -0.06 0.01 -0.02 -0.02 -0.02 56 1 -0.04 -0.00 0.03 -0.06 -0.04 0.01 -0.02 -0.05 -0.03 57 1 0.04 -0.05 0.05 0.01 -0.06 0.02 -0.03 -0.00 -0.04 58 1 -0.03 -0.09 -0.03 -0.05 -0.09 -0.03 -0.02 -0.01 -0.01 59 6 0.04 0.01 -0.00 0.07 0.01 -0.01 0.02 -0.00 0.01 60 1 -0.05 -0.01 0.00 -0.05 -0.03 -0.01 0.08 0.02 0.01 61 1 0.09 0.16 -0.02 0.14 0.22 -0.02 0.02 0.00 0.05 62 1 0.17 -0.09 0.01 0.26 -0.14 -0.01 0.02 -0.01 -0.05 63 6 -0.06 -0.05 -0.00 -0.03 -0.04 -0.01 0.03 0.01 0.00 64 6 -0.10 0.02 -0.01 -0.08 0.04 0.01 0.04 0.00 0.01 65 1 -0.17 0.05 -0.05 -0.17 0.11 -0.07 0.05 0.00 0.01 66 1 -0.06 0.08 0.04 -0.07 0.10 0.11 0.03 -0.01 0.01 67 1 -0.12 0.01 -0.02 -0.05 -0.01 -0.00 0.05 -0.00 0.01 68 6 0.05 -0.05 0.05 0.04 -0.04 0.02 -0.02 0.02 -0.02 69 1 0.15 -0.05 0.05 0.13 -0.05 0.03 -0.04 0.01 -0.02 70 1 0.03 -0.07 0.18 0.02 -0.04 0.12 -0.02 0.05 -0.07 71 1 0.11 -0.04 -0.02 0.07 -0.05 -0.03 -0.07 -0.01 -0.00 72 6 0.07 0.04 -0.06 0.05 0.01 -0.04 -0.02 -0.02 0.02 73 1 0.06 0.03 -0.05 0.20 0.11 -0.09 0.03 0.02 -0.00 74 1 0.27 0.01 0.02 0.10 -0.10 -0.11 -0.12 -0.04 -0.05 75 1 0.05 0.21 -0.18 -0.02 0.13 0.05 -0.03 -0.08 0.11 76 6 0.05 0.02 0.01 0.08 0.03 0.02 -0.01 -0.00 0.01 77 6 -0.00 0.00 0.06 -0.01 0.01 0.10 0.00 0.01 -0.02 78 1 -0.08 -0.03 0.11 -0.12 -0.04 0.16 0.02 0.02 -0.04 79 1 -0.03 0.09 0.07 -0.04 0.13 0.14 0.01 -0.01 -0.03 80 1 0.01 -0.06 0.06 -0.01 -0.10 0.08 0.00 0.04 -0.01 81 6 0.04 0.03 -0.05 0.07 0.05 -0.09 -0.02 -0.01 -0.00 82 1 0.06 0.03 -0.13 0.10 0.05 -0.19 -0.02 -0.01 -0.00 83 1 -0.04 0.06 -0.05 -0.05 0.06 -0.09 -0.02 -0.02 -0.01 84 1 0.08 0.02 -0.05 0.13 0.05 -0.11 -0.01 -0.00 -0.01 85 6 -0.04 -0.04 -0.00 -0.07 -0.08 -0.01 0.01 0.01 0.01 86 1 -0.12 -0.10 -0.01 -0.15 -0.14 -0.00 -0.01 -0.01 0.01 87 1 -0.04 -0.11 0.07 -0.14 -0.19 0.13 0.04 0.01 -0.01 88 1 -0.10 0.01 -0.11 -0.15 -0.05 -0.22 0.01 0.03 0.05 76 77 78 A A A Frequencies -- 444.7991 453.2284 455.5724 Red. masses -- 2.1522 1.7621 1.8649 Frc consts -- 0.2509 0.2133 0.2280 IR Inten -- 8.0936 1.5280 11.6645 Atom AN X Y Z X Y Z X Y Z 1 22 0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.03 0.00 2 16 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 16 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 16 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 5 16 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 6 16 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 15 -0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 8 15 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.01 9 7 0.01 0.02 0.04 -0.02 -0.03 0.03 0.01 0.03 -0.02 10 7 -0.01 0.02 0.06 0.00 0.00 0.00 -0.01 0.02 0.00 11 6 -0.05 0.03 -0.01 -0.02 0.03 0.01 -0.01 0.02 -0.03 12 6 0.05 -0.00 -0.03 0.06 0.01 -0.01 0.01 0.01 -0.05 13 1 0.09 -0.03 -0.04 -0.11 0.08 0.02 0.23 -0.05 -0.09 14 1 0.13 0.08 0.00 0.18 0.11 -0.18 -0.04 -0.01 0.14 15 1 0.07 -0.11 -0.07 0.16 -0.16 0.07 -0.08 0.07 -0.19 16 6 -0.04 0.06 0.02 -0.04 0.02 -0.01 -0.03 0.01 0.04 17 1 -0.05 0.10 0.02 -0.03 0.00 -0.01 -0.05 0.09 0.04 18 1 -0.04 0.05 0.02 -0.04 0.03 -0.01 -0.01 -0.06 0.04 19 1 -0.03 0.05 0.05 -0.04 0.03 -0.03 -0.06 0.01 0.12 20 6 -0.01 -0.06 -0.00 -0.01 -0.06 -0.00 0.02 -0.05 -0.02 21 1 0.03 -0.11 -0.02 -0.03 -0.05 0.00 0.05 -0.09 -0.04 22 1 0.05 -0.08 -0.04 0.08 -0.09 -0.03 0.05 -0.06 -0.06 23 1 -0.07 -0.11 0.08 -0.09 -0.13 0.00 -0.02 -0.08 0.04 24 6 0.02 -0.00 0.00 -0.01 0.03 0.00 0.01 0.02 0.05 25 6 -0.01 0.02 -0.00 0.02 0.01 0.00 -0.02 0.01 0.01 26 1 0.03 -0.00 0.01 0.20 -0.09 0.04 0.19 -0.08 0.02 27 1 -0.04 0.03 -0.07 -0.08 -0.08 -0.10 -0.15 -0.06 -0.17 28 1 -0.05 0.06 0.04 0.01 0.16 0.07 -0.11 0.15 0.13 29 6 -0.01 -0.01 0.02 0.02 -0.01 -0.02 0.06 0.01 0.02 30 1 0.02 -0.02 0.02 0.04 -0.02 -0.00 0.12 -0.01 0.00 31 1 -0.04 0.02 0.02 0.03 -0.03 -0.03 0.10 0.01 0.05 32 1 -0.02 -0.04 0.06 -0.00 -0.01 -0.07 0.02 -0.02 -0.04 33 6 0.01 -0.01 -0.02 -0.04 -0.03 0.01 -0.03 0.01 -0.05 34 1 -0.01 -0.01 -0.01 -0.09 -0.04 0.10 -0.10 0.02 -0.01 35 1 0.03 -0.02 -0.03 -0.01 0.01 -0.00 0.07 0.00 -0.14 36 1 -0.01 -0.02 -0.03 -0.06 -0.09 -0.04 -0.13 -0.00 -0.12 37 6 -0.00 -0.01 -0.01 0.06 -0.05 -0.01 -0.07 -0.01 -0.01 38 6 -0.00 0.01 0.02 0.09 -0.02 0.05 -0.06 0.07 -0.01 39 1 0.01 0.04 0.05 0.11 -0.01 0.07 -0.11 0.10 -0.02 40 1 0.03 0.02 0.02 0.14 -0.02 0.09 0.03 0.07 0.02 41 1 -0.04 0.01 0.04 0.03 0.02 0.06 -0.07 0.13 -0.02 42 6 0.01 -0.02 0.01 -0.05 -0.05 -0.08 0.06 -0.03 0.07 43 1 0.02 -0.01 0.03 -0.03 -0.02 -0.03 0.10 -0.07 0.08 44 1 0.00 -0.04 0.02 -0.19 0.03 -0.08 0.14 -0.12 0.08 45 1 0.01 0.00 0.01 -0.05 -0.15 -0.20 0.09 0.11 0.15 46 6 -0.01 -0.00 -0.01 -0.05 0.10 0.01 0.00 -0.07 -0.03 47 1 -0.03 0.01 -0.01 0.07 0.00 0.02 0.08 -0.12 -0.02 48 1 -0.01 -0.01 0.00 -0.03 0.37 0.16 0.02 -0.04 -0.13 49 1 -0.00 0.00 -0.02 -0.35 0.08 -0.11 0.02 -0.10 0.06 50 6 0.07 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.02 51 6 0.02 -0.09 -0.02 -0.02 0.01 -0.01 -0.03 0.01 -0.02 52 1 -0.03 -0.11 -0.03 -0.04 -0.02 -0.02 -0.07 -0.03 -0.03 53 1 0.11 -0.17 0.00 -0.02 0.01 0.02 -0.02 -0.01 0.03 54 1 -0.07 -0.10 -0.04 -0.01 0.02 -0.02 -0.03 0.02 -0.03 55 6 0.05 0.08 0.04 0.02 -0.01 0.00 0.03 -0.02 0.01 56 1 0.03 0.15 0.06 0.03 -0.00 0.01 0.06 0.01 0.02 57 1 0.01 0.04 0.08 0.05 -0.02 0.02 0.08 -0.02 0.04 58 1 0.06 0.11 0.03 -0.00 -0.06 -0.00 0.00 -0.08 0.00 59 6 -0.08 0.00 -0.02 0.01 0.01 -0.00 0.01 0.01 -0.01 60 1 -0.17 -0.02 -0.02 -0.05 -0.03 -0.01 -0.09 -0.05 -0.02 61 1 -0.12 -0.11 -0.14 0.03 0.07 -0.02 0.04 0.10 -0.05 62 1 -0.16 0.07 0.10 0.07 -0.04 0.03 0.09 -0.05 0.06 63 6 -0.07 -0.04 -0.00 0.01 0.00 0.01 0.02 0.00 0.02 64 6 -0.09 -0.02 -0.02 0.02 0.01 -0.01 0.03 0.02 -0.02 65 1 -0.11 -0.02 -0.02 0.04 0.00 -0.00 0.07 0.01 -0.01 66 1 -0.06 0.01 -0.03 0.04 0.01 -0.04 0.06 0.02 -0.07 67 1 -0.12 0.00 -0.03 -0.01 0.01 -0.03 -0.02 0.03 -0.05 68 6 0.06 -0.06 0.05 -0.03 0.01 -0.00 -0.05 0.02 0.00 69 1 0.12 -0.05 0.05 -0.06 0.02 -0.01 -0.09 0.02 -0.00 70 1 0.06 -0.12 0.19 -0.03 0.03 -0.05 -0.05 0.05 -0.07 71 1 0.15 -0.01 -0.02 -0.06 0.00 0.03 -0.10 -0.00 0.05 72 6 0.07 0.06 -0.06 -0.01 -0.01 0.03 -0.01 -0.02 0.04 73 1 -0.06 -0.03 -0.02 0.01 -0.00 0.02 0.01 -0.01 0.03 74 1 0.33 0.10 0.10 -0.05 -0.01 0.01 -0.06 -0.02 0.01 75 1 0.08 0.23 -0.31 -0.01 -0.04 0.06 -0.01 -0.05 0.08 76 6 0.00 0.01 -0.02 0.02 -0.01 -0.01 0.04 -0.02 -0.01 77 6 0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.04 0.02 78 1 -0.01 -0.00 0.05 -0.05 -0.04 0.02 -0.08 -0.07 0.04 79 1 -0.00 0.00 0.03 -0.03 0.02 0.04 -0.04 0.03 0.07 80 1 0.00 -0.04 0.01 -0.03 -0.05 0.00 -0.05 -0.09 0.01 81 6 0.03 -0.02 0.02 0.01 0.03 0.01 0.02 0.05 0.01 82 1 0.00 -0.02 0.08 0.04 0.05 -0.04 0.07 0.07 -0.06 83 1 0.07 -0.04 0.02 0.00 0.09 0.02 0.01 0.15 0.03 84 1 0.01 -0.00 0.01 -0.02 0.01 0.05 -0.02 0.01 0.08 85 6 -0.02 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.03 -0.01 86 1 0.09 0.10 0.01 -0.08 -0.08 -0.01 -0.12 -0.13 -0.02 87 1 -0.14 0.05 -0.00 0.08 -0.04 -0.01 0.12 -0.07 -0.02 88 1 0.01 -0.11 -0.09 -0.02 0.08 0.01 -0.04 0.12 0.00 79 80 81 A A A Frequencies -- 459.2819 473.2245 502.6538 Red. masses -- 1.6838 27.2415 2.7639 Frc consts -- 0.2093 3.5943 0.4114 IR Inten -- 15.5925 20.7239 42.6716 Atom AN X Y Z X Y Z X Y Z 1 22 -0.02 -0.00 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 2 16 0.00 0.00 0.00 0.04 -0.01 -0.03 0.00 -0.00 -0.00 3 16 0.00 0.00 0.00 -0.35 -0.30 -0.24 -0.00 0.00 0.00 4 16 -0.00 -0.00 -0.00 0.05 0.60 0.02 0.00 -0.00 0.00 5 16 -0.00 0.00 -0.00 0.30 -0.26 0.22 -0.01 -0.00 0.00 6 16 0.00 0.00 0.00 -0.05 -0.02 0.03 0.01 0.00 -0.01 7 15 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.06 0.11 -0.04 8 15 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.00 9 7 0.01 0.01 0.01 0.02 0.01 -0.02 -0.04 -0.07 0.03 10 7 -0.00 0.01 0.02 -0.02 0.01 0.02 0.00 0.00 0.00 11 6 0.01 -0.02 0.01 -0.01 0.00 -0.00 -0.04 -0.06 -0.02 12 6 -0.02 -0.02 0.03 0.00 0.00 -0.01 -0.03 -0.08 -0.06 13 1 -0.08 -0.01 0.04 -0.00 0.01 -0.01 -0.05 -0.02 -0.05 14 1 -0.03 -0.03 -0.02 0.02 0.01 -0.02 -0.01 -0.07 -0.10 15 1 -0.00 -0.00 0.07 0.01 -0.02 -0.01 -0.01 -0.13 -0.04 16 6 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.04 0.02 0.01 17 1 0.04 -0.03 -0.02 -0.01 0.02 0.00 0.05 0.12 0.00 18 1 0.02 0.04 -0.02 -0.01 0.01 0.00 0.01 0.10 -0.00 19 1 0.06 -0.01 -0.04 -0.01 0.01 0.01 0.15 -0.03 0.05 20 6 -0.01 0.04 0.02 0.00 -0.01 0.01 -0.02 0.04 0.09 21 1 -0.01 0.06 0.02 0.02 -0.01 0.00 0.06 0.16 0.06 22 1 -0.06 0.06 0.04 0.01 -0.02 0.01 -0.06 0.03 0.22 23 1 0.04 0.09 -0.01 -0.01 -0.02 0.02 0.01 0.07 0.05 24 6 0.01 -0.03 -0.03 -0.01 0.01 0.01 0.02 0.04 0.07 25 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.06 -0.08 -0.06 26 1 -0.22 0.10 -0.03 0.04 -0.02 0.00 -0.08 0.05 -0.25 27 1 0.12 0.09 0.13 -0.03 -0.03 -0.02 -0.05 -0.11 -0.00 28 1 0.04 -0.16 -0.10 -0.02 0.02 0.02 -0.12 -0.27 -0.09 29 6 -0.05 -0.01 0.01 0.01 0.00 -0.00 0.04 -0.03 0.05 30 1 -0.10 0.02 0.02 0.04 -0.00 -0.01 0.05 -0.05 0.10 31 1 -0.09 -0.00 -0.02 0.03 0.01 0.01 0.04 -0.10 0.03 32 1 -0.00 0.02 0.07 -0.00 -0.01 -0.02 0.03 -0.02 -0.02 33 6 0.05 -0.00 0.02 -0.01 0.02 -0.00 -0.03 0.02 -0.01 34 1 0.11 -0.00 -0.04 -0.02 0.02 -0.01 -0.10 0.04 -0.00 35 1 -0.02 -0.01 0.07 0.00 0.01 -0.02 0.04 -0.01 -0.08 36 1 0.11 0.03 0.08 -0.03 0.02 -0.01 -0.09 0.01 -0.06 37 6 0.02 0.03 0.01 -0.02 0.01 -0.00 0.07 0.05 -0.09 38 6 0.00 -0.03 -0.01 -0.03 0.01 -0.00 0.04 -0.03 0.04 39 1 0.03 -0.05 -0.00 -0.02 0.00 -0.00 0.18 -0.08 0.12 40 1 -0.06 -0.04 -0.04 -0.03 0.01 -0.00 -0.02 -0.04 0.08 41 1 0.03 -0.09 -0.01 -0.03 0.00 -0.00 -0.08 -0.04 0.09 42 6 -0.02 0.03 -0.01 0.00 0.00 0.02 -0.03 0.00 0.09 43 1 -0.04 0.05 -0.03 0.02 -0.00 0.03 -0.03 0.19 0.24 44 1 -0.02 0.06 -0.02 0.01 -0.02 0.03 -0.13 -0.19 0.15 45 1 -0.03 -0.01 -0.01 0.01 0.03 0.03 -0.04 -0.03 0.11 46 6 0.02 0.01 0.01 -0.00 -0.02 -0.00 -0.06 -0.07 -0.06 47 1 -0.07 0.07 0.00 0.03 -0.05 -0.01 -0.04 -0.20 -0.23 48 1 -0.01 -0.10 0.02 0.01 -0.01 -0.03 -0.06 0.01 0.04 49 1 0.10 0.03 0.01 -0.00 -0.04 0.04 -0.21 -0.15 0.05 50 6 -0.00 0.05 -0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 51 6 -0.05 -0.04 -0.03 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 52 1 -0.10 -0.06 -0.04 -0.02 -0.04 -0.02 0.01 -0.01 -0.01 53 1 0.03 -0.13 -0.02 0.02 -0.03 0.02 -0.00 0.01 -0.00 54 1 -0.13 -0.06 -0.04 -0.02 -0.00 -0.03 -0.00 0.02 -0.02 55 6 0.07 -0.00 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 56 1 0.11 0.04 0.02 0.02 0.01 -0.00 -0.00 -0.01 -0.01 57 1 0.16 -0.01 0.05 0.03 0.01 -0.00 0.00 0.00 -0.01 58 1 0.03 -0.11 -0.01 0.02 0.00 -0.01 -0.00 -0.01 -0.00 59 6 -0.02 0.04 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 60 1 -0.18 -0.03 -0.01 -0.05 -0.00 -0.00 0.01 0.00 0.01 61 1 0.01 0.12 -0.10 -0.01 0.02 -0.04 0.00 0.01 0.01 62 1 0.06 -0.02 0.11 -0.00 0.01 0.03 0.00 -0.00 0.00 63 6 0.01 0.01 0.03 0.01 0.01 0.00 -0.00 -0.00 -0.01 64 6 0.03 0.01 -0.04 0.02 0.00 -0.00 -0.00 -0.00 0.00 65 1 0.09 -0.02 0.00 0.03 -0.01 0.01 -0.01 -0.00 0.00 66 1 0.08 -0.00 -0.13 0.03 -0.00 -0.02 -0.01 -0.00 0.01 67 1 -0.06 0.04 -0.07 0.00 0.02 -0.01 0.01 -0.00 0.01 68 6 -0.05 0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 -0.00 69 1 -0.11 0.02 0.01 -0.04 0.01 -0.01 0.01 0.01 -0.01 70 1 -0.04 0.02 -0.06 -0.02 0.03 -0.05 0.00 0.00 0.00 71 1 -0.07 0.02 0.06 -0.04 -0.00 0.00 0.00 0.01 0.00 72 6 0.00 0.00 0.03 -0.01 -0.01 0.02 -0.00 0.00 0.01 73 1 -0.21 -0.13 0.09 -0.02 -0.02 0.03 0.01 -0.00 0.02 74 1 0.10 0.12 0.17 -0.03 0.01 0.02 -0.02 0.01 0.01 75 1 0.07 -0.02 -0.18 0.00 -0.03 0.02 -0.01 0.01 0.02 76 6 0.05 -0.03 -0.03 0.01 -0.01 -0.01 0.00 -0.01 0.00 77 6 -0.03 -0.07 0.03 -0.00 -0.02 -0.00 -0.00 0.01 -0.01 78 1 -0.10 -0.10 0.07 -0.04 -0.04 0.01 0.00 0.00 -0.03 79 1 -0.05 0.03 0.08 -0.01 0.02 -0.01 -0.00 0.01 -0.01 80 1 -0.05 -0.15 0.01 0.01 -0.03 -0.00 -0.01 0.03 -0.01 81 6 0.03 0.06 0.03 0.02 0.01 0.01 -0.00 0.00 -0.00 82 1 0.09 0.09 -0.05 0.02 0.02 0.00 0.01 0.01 -0.01 83 1 0.04 0.20 0.06 0.03 0.05 0.02 -0.01 0.00 -0.00 84 1 -0.04 0.01 0.14 -0.01 -0.00 0.05 -0.00 0.00 -0.01 85 6 0.01 -0.02 -0.03 0.02 0.01 -0.00 -0.00 0.01 0.01 86 1 -0.13 -0.14 -0.03 -0.10 -0.09 -0.01 0.01 0.02 0.03 87 1 0.13 -0.07 -0.04 0.16 -0.01 -0.04 -0.02 0.02 0.00 88 1 -0.04 0.14 -0.01 -0.01 0.15 0.06 -0.00 -0.01 0.00 82 83 84 A A A Frequencies -- 508.6637 509.0339 511.0269 Red. masses -- 2.7033 2.7035 2.6751 Frc consts -- 0.4121 0.4127 0.4116 IR Inten -- 52.9281 23.8846 48.6577 Atom AN X Y Z X Y Z X Y Z 1 22 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 2 16 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 3 16 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 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 0.01 0.01 -0.00 0.01 0.00 -0.00 6 16 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 7 15 -0.01 -0.00 -0.04 -0.01 -0.00 -0.03 0.04 0.04 0.11 8 15 -0.06 0.11 -0.05 -0.00 0.04 0.12 -0.02 0.04 0.01 9 7 -0.01 -0.00 0.03 -0.00 0.00 0.01 -0.01 -0.02 -0.08 10 7 0.04 -0.06 0.03 0.01 -0.01 -0.09 0.01 -0.02 -0.01 11 6 -0.01 -0.00 -0.03 -0.01 -0.00 -0.02 0.03 -0.02 0.11 12 6 -0.01 -0.02 0.02 -0.01 -0.02 0.02 0.02 0.06 -0.08 13 1 -0.07 -0.07 0.03 -0.05 -0.05 0.02 0.20 0.22 -0.09 14 1 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.05 -0.02 -0.08 15 1 0.02 -0.02 0.08 0.02 -0.01 0.06 -0.08 0.05 -0.27 16 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.04 -0.04 -0.02 17 1 -0.03 0.05 0.01 -0.02 0.04 0.01 0.12 -0.15 -0.04 18 1 0.01 -0.00 0.02 0.01 -0.00 0.02 -0.01 0.03 -0.07 19 1 0.01 0.00 0.04 0.00 0.00 0.03 0.02 -0.02 -0.11 20 6 0.02 0.01 0.01 0.02 0.01 0.01 -0.08 -0.03 -0.01 21 1 0.06 0.06 -0.01 0.04 0.04 -0.01 -0.20 -0.15 0.04 22 1 0.03 -0.00 0.07 0.02 -0.00 0.05 -0.10 0.02 -0.18 23 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.02 -0.04 24 6 -0.00 -0.02 0.01 -0.01 -0.01 0.01 0.03 0.07 -0.02 25 6 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.04 0.03 -0.08 26 1 0.01 -0.03 0.02 0.02 -0.03 0.02 -0.10 0.14 -0.16 27 1 -0.03 -0.01 -0.02 -0.02 -0.02 -0.01 0.11 0.05 0.06 28 1 -0.03 0.01 0.04 -0.02 0.01 0.03 0.07 -0.15 -0.18 29 6 0.02 0.02 0.01 0.02 0.01 0.00 -0.07 -0.08 0.00 30 1 0.01 0.03 -0.04 0.02 0.02 -0.03 -0.09 -0.11 0.19 31 1 0.04 0.04 0.03 0.04 0.03 0.02 -0.15 -0.21 -0.11 32 1 0.02 0.02 0.01 0.02 0.01 -0.00 -0.06 -0.05 -0.03 33 6 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.02 0.03 34 1 0.02 0.00 -0.03 0.01 0.01 -0.02 -0.08 -0.01 0.09 35 1 0.02 0.00 -0.02 0.01 0.00 -0.02 -0.06 -0.03 0.07 36 1 -0.02 0.03 -0.01 -0.02 0.02 -0.01 0.06 -0.11 0.02 37 6 0.02 0.01 0.00 0.01 0.01 0.01 -0.03 -0.03 -0.04 38 6 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.03 0.02 0.02 39 1 0.02 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.04 0.05 40 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.04 0.02 0.06 41 1 0.03 -0.03 -0.00 0.02 -0.01 -0.01 -0.10 0.07 0.04 42 6 -0.01 0.02 -0.00 -0.00 0.01 -0.00 0.01 -0.06 0.03 43 1 -0.01 0.03 -0.00 -0.01 0.01 -0.01 0.02 -0.03 0.06 44 1 -0.03 0.02 -0.00 -0.02 0.02 -0.00 0.04 -0.12 0.04 45 1 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 0.02 -0.01 0.08 46 6 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.02 0.04 -0.08 47 1 -0.02 -0.04 -0.02 -0.01 -0.03 -0.01 0.03 0.10 0.02 48 1 -0.01 -0.01 0.04 -0.01 0.00 0.03 0.02 0.02 -0.12 49 1 -0.03 -0.03 0.04 -0.02 -0.02 0.03 0.06 0.07 -0.15 50 6 0.02 -0.01 -0.10 0.01 -0.06 0.05 0.01 -0.01 -0.01 51 6 0.00 0.02 0.10 0.06 -0.01 -0.01 0.01 -0.00 0.03 52 1 -0.13 0.20 0.15 0.12 -0.07 -0.03 -0.01 0.05 0.04 53 1 0.00 0.02 0.08 0.00 0.05 0.00 0.00 0.00 0.01 54 1 0.08 -0.10 0.27 0.08 0.06 -0.09 0.03 -0.03 0.06 55 6 -0.01 0.03 0.04 -0.05 -0.03 0.01 -0.01 0.00 0.01 56 1 0.05 0.16 0.08 -0.11 -0.06 -0.01 -0.00 0.03 0.02 57 1 -0.10 -0.05 0.11 -0.09 -0.01 -0.03 -0.04 -0.02 0.03 58 1 -0.01 0.05 0.08 -0.02 0.05 -0.01 -0.00 0.02 0.02 59 6 0.04 -0.10 -0.05 -0.03 0.04 -0.08 0.00 -0.01 -0.03 60 1 0.15 -0.13 -0.09 -0.19 0.17 0.01 -0.00 0.00 -0.02 61 1 0.01 -0.18 0.07 0.01 0.12 -0.27 0.00 -0.02 -0.04 62 1 -0.04 -0.04 -0.05 0.06 -0.02 -0.12 -0.00 -0.01 -0.03 63 6 0.02 -0.02 0.07 -0.02 0.10 0.07 0.00 0.01 0.03 64 6 0.02 0.04 -0.01 0.05 -0.02 -0.00 0.02 0.01 -0.01 65 1 0.04 0.07 -0.04 0.21 -0.04 0.04 0.05 0.01 -0.00 66 1 0.09 0.08 -0.05 -0.01 -0.12 -0.09 0.03 -0.00 -0.03 67 1 -0.08 0.03 -0.07 0.03 -0.05 -0.03 -0.02 -0.00 -0.03 68 6 -0.06 -0.01 0.06 0.03 -0.09 -0.01 -0.01 -0.02 0.02 69 1 -0.07 0.00 0.05 0.07 -0.25 0.16 -0.01 -0.05 0.04 70 1 -0.06 0.03 0.00 0.03 -0.07 -0.03 -0.01 -0.02 -0.00 71 1 -0.09 -0.03 0.08 0.05 -0.17 -0.22 -0.01 -0.04 -0.02 72 6 0.05 -0.07 -0.06 -0.05 0.05 -0.09 0.01 -0.01 -0.04 73 1 -0.01 0.05 -0.14 -0.03 0.24 -0.20 -0.05 0.04 -0.07 74 1 0.09 -0.16 -0.11 -0.08 -0.11 -0.24 0.04 -0.04 -0.05 75 1 0.06 -0.10 -0.07 -0.04 -0.03 -0.00 0.02 -0.03 -0.07 76 6 -0.06 0.07 -0.00 -0.01 -0.01 -0.07 -0.02 0.02 -0.02 77 6 0.04 -0.01 0.06 0.00 -0.10 0.02 0.01 -0.02 0.02 78 1 0.04 0.05 0.18 -0.03 -0.06 0.15 0.01 0.00 0.09 79 1 0.05 -0.06 -0.00 -0.00 -0.08 0.03 0.02 -0.03 0.01 80 1 0.13 -0.11 0.07 0.04 -0.21 0.01 0.05 -0.08 0.02 81 6 -0.03 -0.02 0.01 0.02 0.01 0.04 -0.01 -0.00 0.01 82 1 -0.10 -0.08 0.06 0.01 0.02 0.08 -0.03 -0.02 0.03 83 1 0.03 -0.07 0.00 0.12 0.07 0.06 0.03 -0.01 0.01 84 1 0.03 -0.03 -0.01 -0.06 -0.02 0.11 -0.00 -0.01 0.02 85 6 0.05 -0.08 -0.05 -0.02 0.05 -0.08 0.01 -0.01 -0.03 86 1 -0.07 -0.17 -0.26 -0.05 0.03 -0.02 -0.03 -0.04 -0.08 87 1 0.25 -0.22 0.00 0.02 0.07 -0.12 0.07 -0.05 -0.02 88 1 0.05 0.01 0.05 -0.03 0.11 -0.06 0.01 0.02 -0.00 85 86 87 A A A Frequencies -- 530.0738 532.7958 562.7961 Red. masses -- 28.2407 30.6156 2.5896 Frc consts -- 4.6752 5.1205 0.4833 IR Inten -- 80.5089 30.4017 2.1994 Atom AN X Y Z X Y Z X Y Z 1 22 0.01 0.00 -0.07 0.01 -0.01 -0.05 -0.01 0.05 -0.00 2 16 -0.40 0.33 0.38 0.11 -0.10 -0.08 -0.00 -0.00 0.00 3 16 0.45 -0.30 -0.29 -0.09 0.13 0.11 0.00 0.00 0.00 4 16 -0.10 0.00 -0.07 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 5 16 0.14 0.03 -0.05 0.48 0.32 -0.31 0.00 0.00 -0.00 6 16 -0.11 -0.07 0.11 -0.44 -0.34 0.38 0.00 -0.00 -0.00 7 15 0.00 -0.00 -0.03 0.02 0.00 -0.01 0.07 -0.06 -0.01 8 15 0.02 -0.00 -0.02 0.00 -0.00 -0.01 -0.06 -0.02 0.01 9 7 0.01 -0.02 0.07 0.00 -0.01 0.03 0.03 -0.04 0.02 10 7 0.00 0.02 0.06 0.01 0.02 0.04 -0.02 -0.04 -0.01 11 6 -0.02 0.00 -0.04 -0.01 -0.00 -0.01 0.01 0.02 0.09 12 6 -0.01 -0.02 0.01 -0.00 -0.01 -0.00 0.04 0.07 -0.02 13 1 -0.05 -0.08 0.01 -0.03 -0.03 0.00 0.12 0.17 -0.02 14 1 0.02 0.01 0.02 0.01 -0.00 -0.01 0.03 0.06 -0.05 15 1 0.02 -0.03 0.06 0.02 -0.03 0.02 0.00 0.02 -0.12 16 6 -0.02 0.03 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.02 17 1 -0.04 0.06 0.00 -0.01 0.03 0.00 0.10 -0.14 -0.05 18 1 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.06 0.01 -0.09 19 1 -0.01 0.02 0.03 0.00 0.00 0.01 -0.05 0.02 -0.10 20 6 0.02 0.01 0.01 0.00 0.01 0.01 -0.06 -0.05 0.00 21 1 0.07 0.05 -0.01 0.03 0.03 -0.00 -0.14 -0.14 0.03 22 1 0.03 -0.01 0.07 0.01 -0.00 0.04 -0.04 -0.03 -0.12 23 1 -0.00 -0.01 0.03 -0.00 0.00 0.02 -0.07 -0.06 0.00 24 6 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.06 -0.07 -0.02 25 6 -0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.09 26 1 0.02 -0.03 0.03 0.00 -0.01 -0.01 0.04 -0.12 0.23 27 1 -0.03 -0.02 -0.01 -0.01 -0.02 -0.00 -0.02 -0.00 0.04 28 1 -0.02 0.02 0.03 -0.01 -0.01 0.01 0.05 0.16 0.11 29 6 0.02 0.02 -0.00 0.01 0.00 0.00 0.01 0.06 -0.07 30 1 0.02 0.02 -0.05 0.01 0.00 -0.01 0.04 0.08 -0.23 31 1 0.03 0.05 0.02 0.01 0.01 0.01 0.07 0.18 0.02 32 1 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.03 -0.03 33 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.02 0.00 34 1 0.02 0.01 -0.02 0.00 0.01 -0.01 0.17 -0.02 -0.04 35 1 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.10 0.03 36 1 -0.02 0.03 -0.00 -0.01 0.01 -0.00 -0.01 0.11 0.05 37 6 0.01 0.02 -0.00 0.01 0.02 -0.01 0.04 0.07 -0.06 38 6 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 39 1 0.02 -0.02 0.00 0.01 -0.02 0.00 0.15 -0.10 0.07 40 1 -0.03 -0.01 -0.00 -0.02 -0.01 0.00 -0.09 -0.04 0.06 41 1 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.07 -0.05 0.06 42 6 -0.00 0.02 0.01 -0.01 0.01 0.02 -0.00 0.06 0.06 43 1 -0.02 0.04 0.01 -0.03 0.03 0.02 -0.00 0.15 0.14 44 1 -0.01 0.00 0.02 0.01 -0.01 0.02 -0.04 -0.06 0.09 45 1 -0.01 0.01 0.02 -0.02 -0.01 0.03 -0.01 0.06 0.09 46 6 -0.01 -0.02 0.01 -0.00 -0.01 -0.00 -0.04 -0.06 -0.05 47 1 -0.03 -0.03 -0.04 -0.00 -0.03 -0.03 -0.06 -0.14 -0.19 48 1 -0.01 -0.04 0.02 -0.00 -0.01 0.00 -0.05 -0.07 -0.00 49 1 0.00 -0.03 0.04 -0.02 -0.03 0.03 -0.08 -0.12 0.07 50 6 -0.01 0.01 -0.02 -0.00 0.01 -0.02 0.02 -0.01 0.05 51 6 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.04 -0.03 -0.02 52 1 -0.03 0.02 0.00 -0.03 0.03 0.01 0.07 -0.10 -0.04 53 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.02 -0.00 54 1 -0.01 -0.01 0.02 -0.01 -0.01 0.03 0.01 0.02 -0.08 55 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 56 1 0.03 0.02 0.01 0.03 0.02 0.01 -0.07 -0.06 -0.04 57 1 0.02 -0.00 0.01 0.01 -0.00 0.01 0.01 0.04 -0.05 58 1 -0.00 -0.02 0.01 -0.00 -0.02 0.01 0.02 0.04 -0.05 59 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.04 -0.00 60 1 0.03 -0.04 -0.01 0.03 -0.04 -0.01 -0.10 0.09 0.04 61 1 0.01 -0.01 0.05 0.01 -0.00 0.04 -0.02 0.05 -0.09 62 1 0.00 -0.01 0.03 0.01 -0.01 0.02 -0.01 0.03 -0.01 63 6 -0.01 -0.02 -0.02 -0.00 -0.02 -0.01 0.02 -0.02 -0.03 64 6 -0.03 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.01 0.01 65 1 -0.05 -0.01 -0.01 -0.04 -0.00 -0.01 -0.08 0.01 0.01 66 1 -0.02 0.00 0.01 -0.01 0.01 0.01 0.01 0.05 0.05 67 1 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.05 0.04 68 6 0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.04 -0.02 69 1 0.00 0.05 -0.04 0.00 0.04 -0.02 -0.03 0.07 -0.07 70 1 0.00 -0.01 0.03 -0.00 0.01 0.02 -0.01 0.04 -0.04 71 1 0.01 0.03 0.04 -0.00 0.02 0.03 -0.02 0.05 0.04 72 6 0.01 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.04 73 1 0.03 -0.04 0.04 0.01 -0.03 0.02 0.03 -0.07 0.07 74 1 0.02 0.02 0.04 0.02 0.01 0.03 -0.02 0.02 0.05 75 1 -0.00 0.03 0.01 0.00 0.01 -0.00 0.01 -0.02 0.05 76 6 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.02 0.05 -0.02 77 6 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.02 0.00 0.05 78 1 0.02 0.00 -0.05 0.00 0.01 -0.02 -0.01 0.03 0.14 79 1 -0.00 -0.00 0.04 0.00 0.00 -0.00 0.01 0.00 0.02 80 1 -0.07 0.03 -0.01 -0.00 0.03 -0.00 0.06 -0.07 0.05 81 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 82 1 0.02 0.01 -0.02 0.00 0.00 -0.01 -0.07 -0.07 0.04 83 1 -0.02 0.01 -0.00 -0.02 -0.00 -0.01 0.07 -0.04 0.00 84 1 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.06 -0.03 0.01 85 6 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 -0.02 -0.05 86 1 0.03 0.03 0.03 0.01 0.00 0.01 -0.04 -0.06 -0.14 87 1 -0.05 0.02 0.02 -0.01 -0.01 0.01 0.08 -0.09 -0.01 88 1 0.00 -0.03 0.00 0.00 -0.01 0.01 0.01 0.00 -0.03 88 89 90 A A A Frequencies -- 570.1921 624.8547 635.1669 Red. masses -- 2.3681 5.0534 3.8893 Frc consts -- 0.4536 1.1625 0.9245 IR Inten -- 2.3531 0.2864 34.9530 Atom AN X Y Z X Y Z X Y Z 1 22 -0.05 -0.01 -0.00 -0.00 -0.09 0.00 -0.01 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 0.01 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 15 0.02 -0.02 -0.00 -0.14 0.12 -0.01 -0.05 -0.13 -0.03 8 15 0.06 0.02 -0.01 0.14 0.12 0.02 -0.08 0.15 0.05 9 7 0.01 0.00 0.01 -0.08 0.08 -0.01 0.03 0.02 0.01 10 7 0.02 0.03 0.02 0.08 0.08 0.01 0.02 -0.04 -0.01 11 6 0.01 0.01 0.06 0.04 -0.01 0.07 0.01 0.01 0.02 12 6 0.02 0.04 -0.01 0.02 0.05 -0.00 0.02 0.03 0.02 13 1 0.07 0.12 -0.01 0.06 0.20 0.01 0.01 0.01 0.02 14 1 0.01 0.03 -0.03 -0.03 -0.00 -0.07 0.02 0.03 0.03 15 1 -0.00 0.02 -0.07 -0.02 0.05 -0.08 0.02 0.03 0.03 16 6 0.01 -0.02 -0.01 0.07 -0.07 0.02 0.00 0.00 -0.00 17 1 0.07 -0.09 -0.02 0.10 -0.11 0.01 0.03 -0.05 -0.01 18 1 -0.02 -0.00 -0.05 0.06 -0.07 0.00 -0.01 0.00 -0.02 19 1 -0.02 0.00 -0.06 0.06 -0.06 -0.01 -0.02 0.01 -0.03 20 6 -0.04 -0.03 -0.00 -0.04 -0.03 0.00 -0.00 0.00 0.00 21 1 -0.10 -0.09 0.02 -0.17 -0.07 0.05 -0.05 -0.02 0.02 22 1 -0.03 -0.01 -0.08 -0.06 0.01 -0.09 0.01 0.00 -0.04 23 1 -0.03 -0.03 -0.01 -0.01 -0.00 -0.06 -0.01 -0.00 -0.02 24 6 -0.03 -0.05 -0.02 -0.01 -0.09 -0.03 0.04 0.09 0.04 25 6 -0.00 -0.01 0.06 -0.02 -0.02 0.06 0.03 0.05 -0.07 26 1 -0.00 -0.06 0.14 -0.07 -0.08 0.18 0.06 0.12 -0.20 27 1 -0.00 0.01 0.04 0.00 0.05 0.01 0.02 -0.00 -0.04 28 1 0.04 0.08 0.06 -0.02 0.08 0.09 0.01 -0.07 -0.09 29 6 0.00 0.03 -0.04 -0.00 0.03 -0.03 0.03 -0.02 0.07 30 1 0.01 0.05 -0.14 -0.07 0.10 -0.17 0.08 -0.07 0.21 31 1 0.03 0.12 0.01 0.01 0.14 0.02 0.01 -0.12 0.01 32 1 -0.00 0.02 -0.00 0.03 0.05 0.05 0.01 -0.03 0.00 33 6 0.02 0.00 -0.00 0.08 -0.06 -0.03 -0.06 0.04 0.02 34 1 0.11 -0.02 -0.03 0.14 -0.07 -0.06 -0.22 0.08 0.07 35 1 0.00 0.05 0.02 0.08 -0.03 -0.02 -0.04 -0.04 -0.02 36 1 0.01 0.06 0.03 0.07 -0.01 -0.01 -0.06 -0.05 -0.03 37 6 0.02 0.04 -0.04 0.03 0.00 -0.02 0.03 0.04 -0.03 38 6 0.01 -0.01 0.01 0.07 -0.01 0.00 0.04 -0.01 0.01 39 1 0.09 -0.05 0.04 0.05 -0.00 0.00 0.13 -0.07 0.03 40 1 -0.04 -0.02 0.03 0.08 -0.01 0.00 -0.03 -0.03 0.03 41 1 -0.03 -0.03 0.03 0.07 -0.00 0.00 0.02 -0.04 0.03 42 6 -0.00 0.03 0.03 -0.00 -0.01 0.02 -0.00 0.07 0.02 43 1 -0.00 0.09 0.08 -0.04 0.08 0.06 -0.01 0.11 0.04 44 1 -0.03 -0.04 0.05 -0.05 -0.05 0.03 -0.02 0.04 0.03 45 1 -0.01 0.03 0.05 -0.02 -0.05 0.03 -0.01 0.05 0.03 46 6 -0.02 -0.03 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 47 1 -0.04 -0.07 -0.11 -0.06 -0.02 -0.08 -0.04 -0.05 -0.13 48 1 -0.03 -0.04 0.01 -0.03 -0.02 0.05 -0.02 -0.03 0.02 49 1 -0.04 -0.06 0.03 -0.05 -0.03 -0.01 -0.05 -0.04 0.03 50 6 -0.02 0.02 -0.09 -0.02 -0.03 0.05 0.01 -0.02 0.01 51 6 -0.06 0.04 0.03 0.02 -0.01 -0.02 0.03 -0.02 0.01 52 1 -0.14 0.16 0.06 0.14 -0.07 -0.03 0.02 -0.02 0.01 53 1 -0.05 0.03 0.02 -0.02 0.03 -0.04 0.03 -0.01 0.02 54 1 -0.02 -0.03 0.14 0.03 0.04 -0.09 0.05 -0.02 0.01 55 6 0.01 0.01 0.02 -0.06 -0.07 0.01 -0.02 -0.02 0.00 56 1 0.13 0.12 0.06 -0.07 -0.09 0.01 -0.05 -0.02 0.00 57 1 -0.01 -0.05 0.09 -0.05 -0.06 0.00 -0.03 -0.03 0.00 58 1 -0.02 -0.04 0.08 -0.06 -0.06 0.01 -0.00 0.00 -0.01 59 6 0.04 -0.07 -0.00 -0.01 0.04 0.01 0.00 -0.00 -0.01 60 1 0.16 -0.17 -0.08 -0.04 0.14 0.07 -0.03 0.07 0.03 61 1 0.02 -0.10 0.15 0.00 0.08 -0.06 0.00 0.01 -0.07 62 1 0.00 -0.04 0.03 0.02 0.01 -0.07 -0.00 -0.00 -0.06 63 6 -0.03 0.06 0.06 -0.01 -0.08 -0.07 0.02 -0.07 -0.07 64 6 0.02 -0.01 -0.01 -0.10 -0.05 -0.03 -0.06 -0.03 -0.01 65 1 0.17 0.00 -0.00 -0.20 -0.05 -0.04 -0.23 -0.05 -0.02 66 1 -0.01 -0.07 -0.07 -0.09 -0.01 0.01 -0.03 0.04 0.06 67 1 -0.02 -0.07 -0.06 -0.09 -0.02 -0.01 -0.02 0.04 0.04 68 6 0.01 -0.06 0.04 0.00 0.05 -0.03 0.02 0.03 -0.06 69 1 0.03 -0.15 0.13 0.06 0.18 -0.17 0.05 0.15 -0.17 70 1 0.01 -0.07 0.04 -0.01 0.05 0.05 0.01 0.05 -0.01 71 1 0.03 -0.10 -0.08 0.01 0.11 0.09 0.00 0.08 0.06 72 6 -0.03 0.04 -0.06 0.04 -0.06 0.04 0.05 -0.08 0.02 73 1 -0.07 0.15 -0.13 0.15 -0.16 0.12 0.10 -0.15 0.07 74 1 0.00 -0.04 -0.12 0.05 0.02 0.11 0.06 -0.02 0.07 75 1 -0.01 0.01 -0.06 0.00 0.05 0.06 0.03 -0.02 0.03 76 6 0.04 -0.08 0.03 -0.04 0.02 -0.01 0.08 -0.10 0.01 77 6 -0.03 -0.00 -0.09 0.02 -0.02 0.02 -0.02 -0.08 -0.08 78 1 0.01 -0.05 -0.23 0.05 0.05 0.10 -0.04 -0.15 -0.21 79 1 -0.03 0.01 -0.03 0.03 -0.07 -0.02 -0.04 -0.02 -0.02 80 1 -0.11 0.12 -0.09 0.08 -0.05 0.03 -0.11 0.00 -0.10 81 6 0.00 0.02 -0.01 -0.07 -0.02 0.02 0.08 0.02 -0.02 82 1 0.12 0.11 -0.07 -0.07 -0.01 0.03 0.24 0.15 -0.09 83 1 -0.09 0.06 -0.01 -0.05 -0.02 0.02 -0.02 0.10 -0.01 84 1 -0.08 0.05 -0.02 -0.08 -0.02 0.02 -0.04 0.06 -0.01 85 6 -0.02 0.03 0.09 0.01 -0.01 -0.04 -0.00 -0.01 0.09 86 1 0.05 0.08 0.25 0.02 0.00 -0.12 0.02 0.01 0.30 87 1 -0.13 0.15 0.02 0.06 -0.03 -0.03 -0.12 0.10 0.03 88 1 -0.02 0.00 0.05 0.03 -0.02 0.02 -0.03 0.01 0.03 91 92 93 A A A Frequencies -- 636.2014 638.0422 638.6480 Red. masses -- 3.9649 4.1869 4.1385 Frc consts -- 0.9455 1.0042 0.9945 IR Inten -- 115.5656 70.8719 70.9224 Atom AN X Y Z X Y Z X Y Z 1 22 -0.00 0.01 0.00 -0.02 -0.01 0.00 -0.02 0.01 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 15 0.10 0.12 0.10 -0.05 -0.09 0.21 0.05 -0.01 0.01 8 15 -0.08 0.10 0.01 0.06 -0.01 -0.01 0.04 -0.03 0.23 9 7 -0.01 -0.05 -0.03 0.01 0.03 -0.07 0.02 -0.02 -0.00 10 7 0.01 -0.04 -0.01 0.01 0.03 0.01 -0.00 0.01 -0.07 11 6 -0.03 -0.01 -0.08 -0.02 0.01 -0.13 -0.01 0.00 -0.02 12 6 -0.04 -0.08 -0.03 -0.04 -0.08 -0.02 -0.01 -0.02 -0.00 13 1 -0.07 -0.15 -0.04 -0.15 -0.30 -0.02 -0.01 -0.05 -0.01 14 1 -0.02 -0.05 -0.00 0.00 -0.04 0.06 0.00 -0.01 0.01 15 1 -0.01 -0.08 0.01 0.03 -0.06 0.13 0.00 -0.02 0.01 16 6 -0.05 0.04 -0.01 -0.07 0.07 -0.02 -0.02 0.02 -0.00 17 1 -0.14 0.15 0.01 -0.24 0.23 0.02 -0.03 0.03 -0.00 18 1 -0.00 0.02 0.05 0.01 0.01 0.09 -0.01 0.02 0.00 19 1 -0.00 0.01 0.06 -0.04 0.05 0.09 -0.01 0.01 0.00 20 6 0.04 0.01 -0.03 0.10 0.04 -0.08 0.01 0.00 -0.00 21 1 0.18 0.08 -0.08 0.24 0.10 -0.13 0.05 0.02 -0.02 22 1 0.04 -0.00 0.09 0.12 0.02 0.03 0.01 -0.00 0.03 23 1 0.04 0.01 0.03 0.09 0.03 -0.03 0.00 0.00 0.02 24 6 -0.05 -0.11 -0.05 0.00 0.01 -0.02 -0.01 0.00 -0.00 25 6 -0.04 -0.05 0.07 0.02 0.03 -0.01 -0.00 -0.00 0.00 26 1 -0.06 -0.15 0.24 -0.01 -0.01 0.06 0.01 -0.01 0.00 27 1 -0.02 0.01 0.03 0.04 0.06 -0.01 -0.01 -0.01 0.00 28 1 0.00 0.11 0.11 0.05 0.08 -0.01 0.00 0.00 -0.00 29 6 -0.05 0.02 -0.10 -0.02 0.00 -0.03 -0.01 -0.00 -0.01 30 1 -0.09 0.07 -0.24 0.02 -0.02 0.00 0.00 -0.01 -0.00 31 1 -0.02 0.13 -0.04 -0.05 -0.00 -0.05 -0.00 -0.01 -0.01 32 1 -0.03 0.03 -0.03 -0.04 -0.03 -0.03 -0.01 -0.01 -0.01 33 6 0.06 -0.04 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 34 1 0.28 -0.10 -0.07 0.00 -0.01 0.01 0.02 -0.00 -0.00 35 1 0.03 0.07 0.03 -0.01 0.00 0.01 -0.01 0.02 0.01 36 1 0.06 0.07 0.04 0.03 -0.03 -0.01 -0.01 0.02 0.01 37 6 -0.04 -0.04 0.02 0.07 0.08 -0.09 -0.01 -0.01 0.01 38 6 -0.06 0.01 -0.01 0.09 -0.03 0.01 -0.03 0.01 -0.00 39 1 -0.11 0.06 -0.01 0.29 -0.14 0.09 -0.04 0.01 -0.00 40 1 0.00 0.02 -0.02 -0.04 -0.06 0.07 -0.02 0.01 -0.01 41 1 -0.05 0.03 -0.02 -0.02 -0.08 0.07 -0.02 0.01 -0.00 42 6 -0.00 -0.06 -0.02 -0.01 0.10 0.03 0.00 -0.01 -0.01 43 1 0.02 -0.10 -0.03 -0.05 0.29 0.13 0.01 -0.04 -0.02 44 1 0.02 -0.05 -0.02 -0.07 -0.04 0.08 0.01 0.00 -0.01 45 1 0.01 -0.04 -0.02 -0.04 0.05 0.08 0.01 0.00 -0.01 46 6 0.01 0.01 0.01 -0.02 -0.02 -0.13 0.00 0.00 0.01 47 1 0.06 0.05 0.13 -0.07 -0.07 -0.27 0.02 0.01 0.05 48 1 0.03 0.03 -0.05 -0.04 -0.03 -0.05 0.01 0.01 -0.01 49 1 0.05 0.05 -0.05 -0.08 -0.06 -0.06 0.02 0.01 -0.00 50 6 0.01 -0.02 0.02 -0.01 -0.00 0.01 -0.01 0.05 -0.15 51 6 0.04 -0.02 0.01 -0.00 0.00 -0.01 -0.12 0.06 -0.02 52 1 0.04 -0.03 0.01 0.03 -0.01 -0.01 -0.30 0.19 0.01 53 1 0.03 -0.02 0.02 -0.01 0.01 -0.02 -0.08 0.02 0.02 54 1 0.05 -0.01 0.00 -0.01 0.01 -0.02 -0.07 -0.03 0.13 55 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.07 0.07 -0.01 56 1 -0.06 -0.04 -0.01 -0.01 -0.02 0.00 0.28 0.25 0.05 57 1 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.05 -0.02 0.11 58 1 0.00 0.02 -0.02 -0.01 -0.02 0.00 0.01 -0.03 0.10 59 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.03 -0.09 -0.09 60 1 -0.03 0.07 0.04 -0.00 0.02 0.01 0.13 -0.25 -0.19 61 1 -0.00 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.14 0.06 62 1 -0.00 0.00 -0.04 0.00 0.00 0.00 0.01 -0.07 -0.00 63 6 0.01 -0.04 -0.03 -0.01 0.00 0.01 0.01 -0.06 -0.09 64 6 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.08 -0.03 -0.03 65 1 -0.13 -0.02 -0.01 0.03 0.00 -0.00 -0.25 -0.07 -0.01 66 1 -0.00 0.03 0.04 -0.01 -0.02 -0.02 -0.08 0.01 0.05 67 1 0.00 0.03 0.03 -0.02 -0.02 -0.02 -0.02 0.04 0.05 68 6 0.01 0.01 -0.03 -0.01 -0.00 0.01 0.03 0.06 -0.10 69 1 0.03 0.07 -0.09 -0.00 -0.00 0.01 0.05 0.13 -0.18 70 1 0.01 0.03 -0.00 -0.00 -0.01 0.01 0.03 0.05 -0.06 71 1 -0.00 0.04 0.04 0.00 -0.00 0.00 0.04 0.10 -0.03 72 6 0.03 -0.05 0.01 -0.01 0.01 -0.00 0.03 -0.04 0.03 73 1 0.04 -0.07 0.03 -0.00 0.01 0.00 0.14 -0.21 0.14 74 1 0.03 -0.03 0.03 0.00 0.01 0.00 0.02 0.07 0.12 75 1 0.03 -0.03 0.01 -0.01 0.02 -0.00 -0.00 0.04 0.06 76 6 0.07 -0.08 0.01 -0.03 0.03 -0.00 -0.03 0.04 -0.03 77 6 -0.02 -0.06 -0.07 0.01 0.02 0.02 0.01 0.01 0.01 78 1 -0.04 -0.13 -0.18 0.02 0.05 0.07 0.05 0.08 0.10 79 1 -0.03 0.00 -0.01 0.02 -0.01 0.00 0.03 -0.05 0.00 80 1 -0.10 0.01 -0.08 0.04 -0.01 0.03 0.04 -0.06 0.01 81 6 0.07 0.02 -0.02 -0.04 -0.01 0.01 -0.03 -0.01 0.00 82 1 0.20 0.12 -0.07 -0.07 -0.04 0.03 -0.10 -0.06 0.06 83 1 -0.01 0.08 -0.01 -0.01 -0.03 0.01 0.04 -0.03 0.00 84 1 -0.02 0.05 -0.01 -0.01 -0.02 0.01 0.00 -0.03 0.02 85 6 -0.00 -0.01 0.08 0.00 0.00 -0.03 -0.01 0.03 -0.07 86 1 0.02 0.00 0.25 0.00 0.00 -0.10 -0.02 0.02 -0.08 87 1 -0.10 0.08 0.04 0.04 -0.03 -0.01 0.01 0.02 -0.08 88 1 -0.03 0.01 0.03 0.02 -0.01 -0.00 -0.01 0.04 -0.06 94 95 96 A A A Frequencies -- 647.4875 827.4217 829.0107 Red. masses -- 7.5121 2.7752 2.7830 Frc consts -- 1.8556 1.1194 1.1269 IR Inten -- 17.9695 31.2457 28.4770 Atom AN X Y Z X Y Z X Y Z 1 22 -0.17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 16 0.01 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 15 0.22 -0.09 -0.04 0.00 0.00 0.00 -0.00 -0.03 -0.01 8 15 0.20 0.11 -0.07 0.03 -0.02 0.00 0.01 0.00 -0.00 9 7 0.10 -0.08 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 10 7 0.10 0.08 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.03 0.01 -0.03 -0.00 -0.00 -0.00 0.01 0.00 0.02 12 6 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 13 1 -0.00 -0.11 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 14 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.01 -0.02 -0.01 15 1 0.01 -0.05 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 16 6 -0.06 0.06 -0.02 0.00 -0.00 -0.00 -0.00 0.02 0.01 17 1 -0.03 0.04 -0.03 -0.00 0.00 -0.00 0.03 -0.01 0.00 18 1 -0.08 0.08 -0.04 0.00 -0.00 0.00 -0.03 0.01 -0.02 19 1 -0.06 0.06 -0.03 0.01 -0.00 0.00 -0.04 0.03 -0.01 20 6 0.00 0.01 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 21 1 0.12 0.03 -0.02 0.00 0.00 -0.00 -0.01 -0.01 0.01 22 1 0.03 -0.02 0.08 -0.00 -0.00 0.00 0.01 0.01 -0.02 23 1 -0.02 -0.01 0.07 -0.00 0.00 0.00 0.01 0.00 -0.02 24 6 -0.01 0.05 0.02 -0.01 -0.03 -0.01 0.06 0.17 0.09 25 6 0.01 0.01 -0.03 0.01 0.01 -0.02 -0.08 -0.05 0.15 26 1 0.08 0.04 -0.12 -0.01 -0.01 0.02 0.08 0.04 -0.11 27 1 -0.02 -0.06 -0.01 0.03 0.04 -0.02 -0.20 -0.23 0.14 28 1 0.00 -0.05 -0.05 0.03 0.04 -0.02 -0.19 -0.23 0.15 29 6 -0.00 -0.02 0.02 0.02 -0.01 0.02 -0.12 0.06 -0.15 30 1 0.06 -0.07 0.10 -0.01 0.01 -0.01 0.07 -0.07 0.05 31 1 0.01 -0.09 -0.00 0.03 0.01 0.03 -0.17 -0.04 -0.22 32 1 -0.02 -0.03 -0.04 0.04 0.01 0.04 -0.24 -0.03 -0.29 33 6 -0.08 0.06 0.03 -0.03 0.01 0.00 0.17 -0.04 -0.02 34 1 -0.06 0.05 0.04 0.02 -0.01 -0.00 -0.18 0.06 0.02 35 1 -0.08 0.08 0.04 -0.04 0.04 0.02 0.25 -0.28 -0.13 36 1 -0.08 0.06 0.04 -0.03 0.03 0.02 0.17 -0.22 -0.13 37 6 -0.06 -0.03 0.05 -0.00 -0.00 0.00 0.02 0.02 -0.02 38 6 -0.12 0.03 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 39 1 -0.16 0.04 -0.02 -0.01 0.00 -0.00 0.03 -0.02 0.01 40 1 -0.10 0.03 -0.02 0.02 -0.00 -0.00 -0.07 0.01 0.00 41 1 -0.10 0.03 -0.02 0.01 0.00 -0.00 -0.04 -0.01 0.01 42 6 0.01 -0.03 -0.03 -0.00 0.01 0.00 0.01 -0.03 -0.01 43 1 0.07 -0.19 -0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 0.07 0.05 -0.06 0.00 0.01 0.00 -0.01 -0.05 -0.01 45 1 0.04 0.03 -0.05 0.00 0.01 0.00 0.00 -0.04 -0.01 46 6 0.02 0.02 0.06 -0.00 -0.00 -0.00 0.02 0.02 0.02 47 1 0.09 0.05 0.19 0.01 -0.00 0.01 -0.03 0.02 -0.03 48 1 0.04 0.03 -0.04 -0.00 0.00 -0.01 0.00 -0.02 0.06 49 1 0.08 0.05 0.03 -0.00 0.00 -0.01 0.01 -0.00 0.05 50 6 -0.02 -0.04 0.08 -0.00 0.01 -0.03 0.00 -0.01 0.02 51 6 0.04 -0.02 -0.01 0.03 -0.01 0.00 -0.02 0.01 -0.00 52 1 0.21 -0.10 -0.03 -0.01 -0.00 0.00 0.02 -0.01 -0.01 53 1 -0.00 0.03 -0.05 0.04 -0.02 0.01 -0.02 0.01 -0.01 54 1 0.03 0.05 -0.11 0.03 -0.02 0.01 -0.05 0.03 -0.03 55 6 -0.08 -0.09 0.02 -0.02 -0.01 -0.01 0.02 0.01 0.00 56 1 -0.12 -0.14 0.00 0.03 0.02 0.01 -0.02 -0.01 -0.00 57 1 -0.07 -0.07 -0.01 -0.01 -0.03 0.02 0.01 0.02 -0.01 58 1 -0.07 -0.08 -0.00 -0.04 -0.05 0.02 0.03 0.04 -0.02 59 6 -0.02 0.06 0.04 -0.01 0.03 0.00 0.00 -0.02 -0.01 60 1 -0.05 0.18 0.11 -0.02 -0.03 -0.02 -0.00 0.01 0.01 61 1 -0.00 0.11 -0.03 -0.01 0.03 0.04 0.01 -0.01 -0.03 62 1 0.01 0.03 -0.05 0.00 0.02 0.06 0.01 -0.03 -0.04 63 6 -0.02 -0.03 -0.01 -0.00 0.02 0.03 0.00 -0.01 -0.01 64 6 -0.07 -0.03 -0.02 -0.03 0.01 0.01 0.01 0.00 -0.00 65 1 -0.01 -0.01 -0.03 0.04 0.03 -0.00 -0.01 -0.00 0.00 66 1 -0.07 -0.04 -0.04 -0.06 -0.04 -0.03 0.01 0.01 0.01 67 1 -0.09 -0.06 -0.05 -0.05 -0.05 -0.03 0.03 0.02 0.01 68 6 -0.01 0.01 0.02 0.01 0.02 -0.02 -0.00 -0.01 0.01 69 1 0.03 0.08 -0.05 -0.01 -0.02 0.02 -0.00 0.01 -0.01 70 1 -0.02 0.01 0.07 0.02 0.01 -0.05 -0.01 -0.01 0.02 71 1 0.01 0.04 0.07 0.01 0.01 -0.05 -0.00 0.00 0.04 72 6 0.01 -0.02 0.01 0.02 -0.02 0.01 -0.01 0.01 -0.01 73 1 0.07 -0.04 0.03 -0.01 0.01 -0.01 0.01 -0.01 0.01 74 1 0.04 -0.01 0.03 0.03 -0.05 -0.00 -0.01 0.02 0.00 75 1 -0.01 0.04 0.02 0.03 -0.04 0.00 -0.02 0.03 -0.00 76 6 -0.05 0.03 -0.00 -0.13 0.16 -0.02 -0.03 0.03 -0.00 77 6 0.02 0.00 0.03 -0.08 -0.14 -0.12 -0.01 -0.03 -0.02 78 1 0.06 0.07 0.11 0.08 0.06 0.06 0.02 0.01 0.01 79 1 0.03 -0.05 -0.02 -0.02 -0.36 -0.19 -0.00 -0.07 -0.03 80 1 0.10 -0.02 0.05 0.02 -0.23 -0.11 0.00 -0.05 -0.02 81 6 -0.10 -0.03 0.02 0.13 0.11 -0.05 0.03 0.02 -0.01 82 1 -0.10 -0.02 0.03 -0.14 -0.11 0.04 -0.02 -0.02 0.01 83 1 -0.10 -0.03 0.02 0.32 0.02 -0.05 0.06 0.00 -0.01 84 1 -0.11 -0.02 0.02 0.38 0.03 -0.04 0.07 0.01 -0.01 85 6 0.01 -0.01 -0.03 -0.04 -0.02 0.17 -0.01 -0.01 0.03 86 1 0.03 0.01 -0.17 0.04 0.03 -0.14 0.01 0.00 -0.03 87 1 0.09 -0.05 -0.02 0.06 -0.18 0.28 0.01 -0.03 0.05 88 1 0.04 -0.04 0.03 0.06 -0.19 0.28 0.01 -0.03 0.05 97 98 99 A A A Frequencies -- 832.0219 832.6212 834.7520 Red. masses -- 2.7286 2.7397 2.7343 Frc consts -- 1.1129 1.1190 1.1226 IR Inten -- 4.6508 53.1486 47.2859 Atom AN X Y Z X Y Z X Y Z 1 22 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -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 15 -0.01 0.01 -0.03 0.00 -0.01 0.02 0.02 0.01 -0.01 8 15 -0.00 0.00 0.02 0.01 0.01 0.03 0.01 0.02 -0.01 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.04 -0.01 0.17 -0.02 0.00 -0.10 -0.01 0.00 -0.02 12 6 -0.04 -0.14 -0.00 0.03 0.09 0.00 0.00 0.02 0.01 13 1 0.03 0.13 0.02 -0.02 -0.08 -0.01 -0.01 -0.01 0.01 14 1 -0.10 -0.22 -0.16 0.06 0.14 0.10 0.02 0.03 0.01 15 1 -0.11 -0.19 -0.16 0.07 0.12 0.10 0.01 0.02 0.02 16 6 -0.10 0.10 0.03 0.06 -0.06 -0.02 0.01 -0.01 -0.00 17 1 0.12 -0.10 -0.03 -0.07 0.06 0.02 -0.01 0.01 0.00 18 1 -0.24 0.20 -0.13 0.14 -0.12 0.08 0.03 -0.02 0.02 19 1 -0.16 0.15 -0.11 0.10 -0.09 0.07 0.02 -0.02 0.01 20 6 0.14 0.04 -0.06 -0.09 -0.02 0.04 -0.02 -0.00 0.01 21 1 -0.09 -0.03 0.02 0.05 0.02 -0.02 0.02 0.01 -0.01 22 1 0.16 0.07 -0.23 -0.09 -0.04 0.14 -0.02 -0.01 0.04 23 1 0.17 0.05 -0.20 -0.10 -0.03 0.12 -0.02 -0.01 0.03 24 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 25 6 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 26 1 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 27 1 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 28 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.01 29 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 30 1 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 1 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 32 1 0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 33 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 34 1 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 35 1 -0.00 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 -0.00 36 1 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 37 6 -0.03 -0.03 0.03 0.02 0.02 -0.02 -0.09 -0.09 0.09 38 6 0.03 -0.03 0.02 -0.02 0.02 -0.02 0.11 -0.07 0.04 39 1 -0.05 0.04 -0.00 0.03 -0.02 0.00 -0.11 0.08 -0.03 40 1 0.11 -0.01 -0.02 -0.07 0.01 0.01 0.32 -0.03 -0.02 41 1 0.09 -0.00 -0.01 -0.06 0.00 0.00 0.21 0.01 -0.02 42 6 -0.01 0.04 0.02 0.01 -0.03 -0.01 -0.03 0.13 0.06 43 1 0.01 -0.03 -0.02 -0.00 0.02 0.01 0.02 -0.08 -0.06 44 1 0.02 0.10 0.00 -0.01 -0.06 -0.00 0.04 0.31 0.01 45 1 0.00 0.07 -0.00 -0.00 -0.04 0.00 0.01 0.20 -0.00 46 6 -0.02 -0.01 -0.04 0.01 0.01 0.03 -0.06 -0.04 -0.12 47 1 0.02 0.00 0.03 -0.01 -0.00 -0.02 0.07 0.01 0.10 48 1 -0.01 0.01 -0.10 0.01 -0.00 0.06 -0.02 0.02 -0.31 49 1 -0.00 0.01 -0.07 -0.00 -0.00 0.05 0.01 0.02 -0.22 50 6 -0.00 0.03 -0.07 -0.00 0.02 -0.06 0.00 -0.05 0.11 51 6 0.07 -0.02 -0.00 0.05 -0.02 0.00 -0.11 0.04 -0.00 52 1 -0.05 0.01 0.01 -0.03 0.01 0.01 0.07 -0.02 -0.01 53 1 0.10 -0.05 0.06 0.06 -0.03 0.04 -0.15 0.08 -0.09 54 1 0.10 -0.06 0.06 0.08 -0.04 0.04 -0.16 0.10 -0.10 55 6 -0.05 -0.04 -0.02 -0.04 -0.03 -0.02 0.08 0.06 0.02 56 1 0.07 0.04 0.01 0.06 0.04 0.00 -0.09 -0.06 -0.02 57 1 -0.07 -0.10 0.04 -0.06 -0.08 0.04 0.09 0.13 -0.07 58 1 -0.10 -0.11 0.05 -0.07 -0.08 0.05 0.15 0.18 -0.07 59 6 -0.01 0.06 0.03 -0.01 0.05 0.02 0.02 -0.09 -0.05 60 1 -0.00 -0.05 -0.03 -0.00 -0.03 -0.02 0.00 0.08 0.04 61 1 -0.02 0.05 0.10 -0.01 0.04 0.08 0.03 -0.07 -0.16 62 1 -0.02 0.07 0.13 -0.01 0.06 0.09 0.03 -0.12 -0.21 63 6 0.01 -0.05 -0.07 0.01 -0.10 -0.14 0.00 -0.04 -0.05 64 6 0.07 0.01 -0.01 0.14 0.03 -0.01 0.05 0.01 -0.00 65 1 -0.07 -0.02 0.01 -0.15 -0.04 0.01 -0.05 -0.01 0.00 66 1 0.08 0.06 0.06 0.17 0.12 0.12 0.06 0.04 0.04 67 1 0.13 0.09 0.06 0.26 0.17 0.13 0.09 0.06 0.04 68 6 -0.03 -0.05 0.05 -0.07 -0.10 0.11 -0.02 -0.03 0.04 69 1 0.01 0.03 -0.02 0.03 0.07 -0.05 0.01 0.03 -0.02 70 1 -0.05 -0.03 0.12 -0.10 -0.06 0.25 -0.04 -0.02 0.09 71 1 -0.04 -0.02 0.13 -0.09 -0.05 0.27 -0.03 -0.01 0.11 72 6 -0.05 0.04 -0.04 -0.09 0.09 -0.07 -0.03 0.03 -0.02 73 1 0.05 -0.04 0.02 0.09 -0.08 0.05 0.02 -0.02 0.03 74 1 -0.07 0.11 0.01 -0.14 0.23 0.02 -0.04 0.08 0.01 75 1 -0.08 0.12 0.01 -0.17 0.24 0.01 -0.06 0.08 -0.00 76 6 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.00 77 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 78 1 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.01 79 1 0.00 -0.00 -0.00 0.00 -0.04 -0.02 -0.00 -0.05 -0.02 80 1 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.00 -0.03 -0.01 81 6 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 0.01 -0.00 82 1 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.01 0.01 83 1 0.01 0.01 -0.00 0.04 0.01 -0.01 0.02 -0.00 -0.00 84 1 0.00 -0.00 0.01 0.03 -0.00 0.00 0.04 0.01 -0.01 85 6 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 -0.01 0.02 86 1 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.00 -0.02 87 1 0.00 -0.00 0.00 0.01 -0.02 0.02 0.01 -0.02 0.03 88 1 -0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 0.04 100 101 102 A A A Frequencies -- 835.6999 938.2947 940.2343 Red. masses -- 2.7574 1.7268 1.6850 Frc consts -- 1.1346 0.8957 0.8776 IR Inten -- 6.5213 4.5698 4.5158 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 15 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.02 -0.00 0.07 -0.10 -0.08 0.02 0.00 0.00 0.00 12 6 -0.02 -0.06 -0.01 0.02 0.09 0.07 -0.00 -0.00 -0.00 13 1 0.01 0.05 -0.00 0.10 0.27 0.08 -0.00 -0.00 -0.00 14 1 -0.05 -0.10 -0.06 0.03 0.08 -0.05 -0.00 -0.00 0.00 15 1 -0.04 -0.07 -0.07 -0.03 0.01 -0.09 0.00 0.00 0.00 16 6 -0.04 0.04 0.01 -0.06 -0.09 0.02 0.00 0.00 -0.00 17 1 0.04 -0.04 -0.01 0.13 0.13 -0.05 -0.00 -0.00 0.00 18 1 -0.10 0.08 -0.05 -0.21 0.40 -0.06 0.00 -0.01 0.00 19 1 -0.06 0.06 -0.05 0.46 -0.27 0.02 -0.01 0.00 -0.00 20 6 0.06 0.02 -0.03 0.06 0.02 -0.10 -0.00 0.00 0.00 21 1 -0.04 -0.02 0.01 0.31 0.06 -0.20 -0.00 -0.00 0.00 22 1 0.07 0.03 -0.11 0.08 -0.03 0.09 0.00 0.00 -0.00 23 1 0.07 0.02 -0.09 0.03 0.01 0.10 -0.00 -0.00 -0.00 24 6 -0.02 -0.04 -0.03 -0.01 0.02 -0.02 -0.00 -0.00 0.00 25 6 0.02 0.02 -0.03 -0.04 -0.01 0.00 0.00 0.00 -0.00 26 1 -0.02 -0.01 0.03 -0.01 -0.05 0.04 0.00 0.01 -0.01 27 1 0.04 0.06 -0.03 -0.03 -0.06 0.09 -0.00 0.00 -0.00 28 1 0.05 0.06 -0.04 0.08 0.06 -0.05 -0.00 -0.00 -0.00 29 6 0.03 -0.02 0.04 0.03 0.01 0.02 -0.00 0.00 0.00 30 1 -0.02 0.02 -0.01 0.03 -0.02 0.10 0.00 -0.00 -0.00 31 1 0.05 0.01 0.06 -0.06 -0.02 -0.05 0.01 -0.00 0.01 32 1 0.07 0.01 0.08 0.01 -0.03 0.05 -0.00 0.00 -0.01 33 6 -0.04 0.02 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 34 1 0.04 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 35 1 -0.06 0.06 0.03 -0.01 0.00 0.01 -0.00 0.00 0.00 36 1 -0.03 0.05 0.03 0.03 -0.02 -0.00 0.00 0.00 0.00 37 6 0.07 0.07 -0.07 0.01 0.03 0.03 -0.00 -0.00 -0.00 38 6 -0.08 0.05 -0.03 -0.00 0.02 0.03 0.00 -0.00 -0.00 39 1 0.08 -0.06 0.02 -0.04 -0.02 -0.03 0.00 0.00 0.00 40 1 -0.24 0.03 0.01 -0.12 0.01 -0.06 0.00 -0.00 0.00 41 1 -0.16 -0.01 0.01 0.14 -0.07 -0.01 -0.01 0.00 0.00 42 6 0.03 -0.10 -0.05 0.00 -0.04 0.01 0.00 0.00 -0.00 43 1 -0.01 0.06 0.05 0.01 -0.08 -0.02 -0.00 0.00 0.00 44 1 -0.03 -0.24 -0.01 0.01 0.03 -0.01 -0.00 -0.00 0.00 45 1 -0.01 -0.16 0.00 0.02 -0.03 -0.03 -0.00 0.00 0.00 46 6 0.05 0.03 0.09 -0.00 0.01 -0.04 -0.00 -0.00 0.00 47 1 -0.05 -0.01 -0.07 -0.03 -0.01 -0.11 0.00 -0.00 0.00 48 1 0.02 -0.01 0.24 -0.02 -0.02 0.01 0.00 0.00 -0.00 49 1 -0.01 -0.02 0.16 -0.03 -0.02 0.01 0.00 0.00 0.00 50 6 0.00 -0.06 0.12 0.00 0.00 -0.00 -0.03 0.03 0.01 51 6 -0.12 0.04 -0.00 -0.00 0.01 -0.00 0.03 -0.01 0.02 52 1 0.07 -0.02 -0.01 -0.02 -0.01 -0.01 0.10 -0.05 0.01 53 1 -0.17 0.08 -0.10 0.03 -0.02 0.01 0.04 -0.02 -0.02 54 1 -0.18 0.11 -0.10 -0.03 -0.00 -0.00 -0.02 0.02 -0.04 55 6 0.09 0.07 0.03 0.00 -0.01 0.00 -0.02 0.02 0.01 56 1 -0.10 -0.06 -0.02 -0.02 -0.00 0.00 0.02 -0.04 -0.00 57 1 0.10 0.15 -0.07 -0.03 -0.01 -0.00 0.12 0.07 -0.02 58 1 0.16 0.19 -0.08 0.01 0.03 -0.00 -0.06 -0.12 -0.01 59 6 0.02 -0.10 -0.06 -0.00 0.00 0.00 -0.00 -0.02 -0.04 60 1 0.00 0.09 0.05 0.00 0.00 0.00 0.03 -0.09 -0.08 61 1 0.03 -0.08 -0.17 0.00 0.01 0.00 0.00 -0.02 0.04 62 1 0.03 -0.13 -0.23 0.00 -0.00 -0.00 0.02 -0.03 0.01 63 6 0.01 -0.04 -0.05 0.00 -0.00 0.00 -0.00 -0.10 0.07 64 6 0.05 0.01 -0.00 0.00 -0.00 0.00 0.04 -0.07 0.07 65 1 -0.05 -0.01 0.00 -0.00 0.00 -0.01 -0.03 0.12 -0.13 66 1 0.06 0.04 0.04 0.02 0.01 0.00 0.46 0.28 0.00 67 1 0.09 0.06 0.04 -0.02 -0.00 -0.01 -0.42 -0.04 -0.17 68 6 -0.02 -0.03 0.04 -0.00 0.00 -0.00 0.02 0.01 -0.11 69 1 0.01 0.03 -0.02 0.01 0.00 -0.00 0.18 0.17 -0.26 70 1 -0.04 -0.02 0.09 -0.00 -0.00 0.01 -0.03 0.05 0.11 71 1 -0.04 -0.02 0.11 0.01 0.00 -0.01 0.07 0.11 0.03 72 6 -0.04 0.03 -0.02 0.00 0.00 -0.00 -0.07 0.08 0.01 73 1 0.02 -0.02 0.03 -0.01 0.00 0.00 -0.18 0.20 -0.08 74 1 -0.04 0.08 0.01 -0.01 0.01 -0.00 -0.02 -0.05 -0.08 75 1 -0.06 0.09 -0.00 0.00 -0.01 0.00 -0.02 0.00 -0.06 76 6 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 77 6 -0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 0.04 0.01 78 1 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.08 0.09 79 1 -0.00 -0.06 -0.02 0.00 -0.00 -0.00 0.01 0.01 0.05 80 1 0.00 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.07 -0.00 81 6 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 82 1 -0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 -0.00 83 1 0.03 -0.00 -0.01 0.00 0.00 -0.00 0.05 0.04 -0.00 84 1 0.04 0.01 -0.01 -0.00 0.00 0.00 -0.03 -0.01 0.02 85 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.04 0.02 86 1 0.01 -0.00 -0.02 0.00 0.00 0.00 0.03 -0.00 0.07 87 1 0.01 -0.02 0.04 0.00 0.00 -0.00 0.01 0.07 -0.10 88 1 0.01 -0.02 0.04 0.00 -0.00 0.01 0.01 -0.01 0.13 103 104 105 A A A Frequencies -- 941.6406 941.9468 944.9152 Red. masses -- 1.6114 1.6013 1.5340 Frc consts -- 0.8418 0.8371 0.8070 IR Inten -- 4.9197 1.1937 2.1391 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 15 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.01 0.02 -0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 12 6 -0.03 -0.01 -0.00 0.01 0.01 0.00 0.02 -0.00 0.00 13 1 0.02 -0.06 -0.02 0.00 0.04 0.01 -0.02 0.03 0.01 14 1 0.07 0.09 0.03 -0.02 -0.02 -0.01 -0.04 -0.06 -0.03 15 1 -0.00 -0.13 -0.04 -0.00 0.04 0.01 0.00 0.08 0.02 16 6 0.03 0.02 -0.01 -0.01 -0.01 0.00 -0.02 0.02 -0.02 17 1 -0.04 -0.08 0.02 0.02 0.03 -0.01 -0.06 0.05 -0.00 18 1 0.09 -0.17 0.02 -0.04 0.08 -0.01 0.01 0.01 0.02 19 1 -0.17 0.10 -0.02 0.08 -0.05 0.01 -0.01 0.01 0.02 20 6 -0.00 -0.02 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.01 21 1 -0.04 0.04 0.03 0.03 -0.01 -0.02 -0.06 -0.00 0.03 22 1 -0.09 0.01 0.05 0.03 -0.01 -0.01 -0.04 0.01 -0.00 23 1 0.06 0.04 -0.05 -0.01 -0.01 0.02 0.03 0.01 -0.05 24 6 0.01 0.00 -0.02 -0.00 -0.00 0.01 -0.03 0.06 -0.09 25 6 -0.00 -0.03 0.02 0.00 0.01 -0.00 -0.05 -0.06 0.03 26 1 -0.06 -0.03 0.06 0.01 0.01 -0.02 -0.12 -0.10 0.15 27 1 0.03 0.06 -0.04 -0.00 -0.00 -0.00 -0.00 0.02 0.03 28 1 -0.06 -0.01 0.06 0.00 -0.00 -0.01 -0.03 0.04 0.06 29 6 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.04 0.03 0.10 30 1 0.02 -0.00 0.02 -0.01 0.00 -0.02 0.24 -0.09 0.21 31 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.13 -0.15 0.08 32 1 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.09 -0.05 -0.17 33 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.11 34 1 -0.04 0.01 0.05 0.00 -0.00 -0.01 0.07 -0.10 0.16 35 1 -0.10 0.02 0.06 0.03 -0.01 -0.02 -0.36 0.18 0.25 36 1 0.09 -0.08 -0.01 -0.03 0.02 0.00 0.44 -0.28 -0.00 37 6 -0.01 0.08 0.08 0.00 -0.02 -0.02 -0.01 -0.00 -0.02 38 6 0.04 0.06 0.07 -0.01 -0.02 -0.02 0.01 -0.02 -0.03 39 1 -0.03 -0.12 -0.11 0.01 0.04 0.04 0.08 0.03 0.06 40 1 -0.36 0.03 -0.15 0.12 -0.01 0.05 0.14 -0.02 0.08 41 1 0.43 -0.23 -0.02 -0.14 0.07 0.01 -0.17 0.07 0.02 42 6 -0.02 -0.11 0.00 0.01 0.03 -0.00 0.01 0.00 0.01 43 1 0.08 -0.32 -0.06 -0.03 0.10 0.02 -0.03 0.01 -0.03 44 1 0.09 -0.00 -0.04 -0.03 0.00 0.01 -0.03 0.08 -0.00 45 1 0.06 0.06 -0.07 -0.02 -0.02 0.02 -0.01 -0.06 -0.03 46 6 -0.01 0.03 -0.09 0.00 -0.01 0.03 -0.02 0.03 0.02 47 1 -0.07 -0.05 -0.26 0.02 0.01 0.08 0.05 -0.02 0.02 48 1 -0.04 -0.06 -0.04 0.01 0.02 0.01 -0.00 -0.04 -0.13 49 1 -0.05 -0.06 0.07 0.02 0.02 -0.02 0.08 -0.01 0.15 50 6 -0.03 0.02 0.01 -0.08 0.05 0.03 -0.00 0.00 -0.00 51 6 0.02 -0.02 0.02 0.07 -0.05 0.06 0.00 -0.00 -0.00 52 1 0.11 -0.03 0.02 0.30 -0.12 0.04 0.00 0.00 0.00 53 1 -0.01 0.02 -0.03 0.01 0.01 -0.09 -0.01 0.01 -0.00 54 1 0.03 0.02 -0.03 0.03 0.05 -0.09 0.01 -0.00 0.00 55 6 -0.01 0.03 0.00 -0.03 0.07 0.01 -0.00 0.00 0.00 56 1 0.05 -0.02 -0.01 0.12 -0.07 -0.03 0.00 -0.00 -0.00 57 1 0.13 0.07 -0.01 0.33 0.19 -0.03 0.01 0.01 -0.00 58 1 -0.06 -0.11 -0.00 -0.16 -0.29 -0.01 -0.01 -0.01 -0.00 59 6 -0.01 -0.01 -0.03 -0.02 -0.04 -0.08 0.00 0.00 -0.00 60 1 0.02 -0.05 -0.05 0.08 -0.17 -0.16 -0.00 -0.00 -0.00 61 1 0.00 0.00 0.04 0.01 0.02 0.13 -0.00 -0.01 -0.01 62 1 0.02 -0.03 -0.01 0.06 -0.10 -0.03 -0.00 0.01 0.01 63 6 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00 64 6 -0.00 0.01 -0.01 -0.02 0.02 -0.04 0.00 0.00 -0.00 65 1 -0.00 -0.02 0.02 -0.02 -0.07 0.06 0.00 -0.00 0.00 66 1 -0.06 -0.03 0.00 -0.19 -0.11 0.01 -0.01 -0.01 -0.00 67 1 0.06 0.01 0.03 0.18 0.03 0.08 0.01 -0.00 0.00 68 6 0.01 -0.00 0.01 0.02 -0.01 0.03 0.00 -0.00 -0.00 69 1 -0.03 -0.01 0.01 -0.10 -0.02 0.04 -0.00 0.01 -0.01 70 1 0.01 0.02 -0.05 0.03 0.06 -0.16 -0.00 0.01 -0.00 71 1 -0.04 -0.02 0.03 -0.12 -0.08 0.09 -0.00 0.00 0.01 72 6 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.00 73 1 0.01 0.00 -0.00 0.04 0.01 -0.00 0.00 0.01 -0.00 74 1 0.03 -0.02 0.01 0.09 -0.06 0.02 0.01 -0.01 0.00 75 1 -0.01 0.03 -0.01 -0.03 0.08 -0.03 -0.00 0.01 -0.00 76 6 0.00 -0.00 -0.01 0.01 -0.01 -0.05 0.00 0.00 0.00 77 6 0.00 0.01 0.00 -0.00 0.03 0.01 0.00 -0.00 -0.00 78 1 0.01 0.02 0.01 0.03 0.07 0.05 -0.01 -0.01 -0.01 79 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 80 1 0.01 -0.00 0.00 0.03 0.00 0.02 -0.01 -0.00 -0.01 81 6 -0.01 -0.00 -0.01 -0.03 -0.01 -0.04 -0.00 0.00 0.00 82 1 -0.02 -0.00 0.02 -0.05 0.00 0.09 -0.01 -0.01 -0.01 83 1 0.06 0.02 0.00 0.22 0.08 0.00 -0.02 -0.01 -0.00 84 1 -0.05 -0.02 0.04 -0.17 -0.08 0.13 0.02 0.00 -0.01 85 6 0.01 -0.00 0.01 0.03 -0.02 0.04 0.00 0.00 -0.00 86 1 -0.01 -0.02 0.04 -0.04 -0.06 0.13 -0.00 0.00 -0.01 87 1 -0.02 -0.01 0.03 -0.06 -0.02 0.09 0.00 -0.00 0.00 88 1 -0.01 0.01 -0.02 -0.04 0.04 -0.08 0.00 -0.00 -0.00 106 107 108 A A A Frequencies -- 945.4644 951.9771 954.2434 Red. masses -- 1.5364 1.5712 1.5360 Frc consts -- 0.8092 0.8389 0.8241 IR Inten -- 2.1537 6.8533 6.6393 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 15 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.05 -0.00 12 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.04 -0.04 13 1 -0.01 -0.02 -0.00 0.01 0.02 0.00 -0.09 -0.17 -0.04 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.05 0.04 15 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.02 0.04 0.08 16 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.02 0.02 17 1 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.10 -0.11 -0.00 18 1 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.04 19 1 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.05 20 6 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.03 0.05 0.02 21 1 -0.02 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.11 0.01 22 1 0.00 0.00 -0.01 -0.02 0.00 0.02 0.21 -0.03 -0.15 23 1 -0.01 -0.00 -0.00 0.02 0.01 -0.01 -0.19 -0.11 0.14 24 6 -0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.08 0.03 0.00 25 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.07 -0.03 26 1 0.01 -0.01 0.01 -0.03 -0.01 0.02 0.18 -0.02 -0.05 27 1 -0.01 -0.02 0.03 0.02 0.04 -0.03 -0.13 -0.28 0.27 28 1 0.02 0.01 -0.02 -0.04 -0.01 0.04 0.28 0.11 -0.25 29 6 0.01 0.00 0.01 0.00 -0.00 -0.01 0.02 0.02 0.06 30 1 0.02 -0.01 0.03 -0.02 0.01 -0.01 0.13 -0.06 0.14 31 1 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.06 -0.09 0.05 32 1 -0.00 -0.01 -0.00 0.01 0.00 0.02 -0.07 -0.04 -0.10 33 6 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.05 -0.09 -0.03 34 1 0.02 -0.01 -0.00 -0.05 0.02 0.02 0.32 -0.13 -0.13 35 1 -0.01 0.01 0.01 -0.02 -0.01 0.00 0.09 0.08 -0.03 36 1 0.02 -0.01 0.00 0.01 -0.03 -0.01 -0.02 0.14 0.06 37 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 38 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 39 1 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 -0.02 -0.04 40 1 -0.01 0.00 -0.00 0.02 -0.00 0.01 -0.08 0.01 -0.04 41 1 0.01 -0.00 0.00 -0.02 0.01 0.00 0.10 -0.05 -0.01 42 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 43 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.04 -0.00 44 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 46 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 47 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.02 -0.00 -0.04 48 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.04 49 1 0.00 -0.00 0.01 0.01 0.00 0.00 -0.04 -0.00 -0.04 50 6 0.03 -0.03 -0.02 -0.03 0.01 0.01 -0.00 0.03 0.01 51 6 -0.02 0.03 -0.01 0.02 -0.02 0.02 0.02 0.02 0.02 52 1 -0.11 0.00 -0.03 0.12 -0.04 0.02 0.02 -0.07 -0.02 53 1 0.06 -0.05 0.03 -0.02 0.02 -0.04 0.11 -0.08 0.01 54 1 -0.09 -0.01 0.00 0.03 0.02 -0.03 -0.13 0.02 -0.05 55 6 0.04 -0.03 -0.02 -0.00 0.03 -0.00 -0.01 -0.01 0.01 56 1 -0.04 0.11 0.03 0.07 -0.00 -0.01 -0.04 -0.04 -0.00 57 1 -0.25 -0.15 0.04 0.12 0.06 0.00 -0.01 0.01 -0.02 58 1 0.12 0.23 0.03 -0.06 -0.11 0.01 -0.00 0.00 -0.02 59 6 -0.03 0.01 0.04 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 60 1 0.02 0.10 0.07 0.04 -0.05 -0.05 0.05 -0.08 -0.07 61 1 0.01 0.13 0.07 0.00 0.02 0.05 0.01 0.02 0.07 62 1 0.05 -0.05 -0.09 0.03 -0.04 -0.02 0.03 -0.04 -0.00 63 6 0.02 0.01 0.00 -0.05 0.04 -0.04 -0.00 0.01 -0.01 64 6 -0.02 -0.02 -0.02 0.03 0.04 0.02 -0.00 0.00 -0.00 65 1 -0.09 -0.03 -0.02 0.19 0.06 0.02 0.01 0.00 0.00 66 1 -0.00 0.02 0.02 0.01 -0.03 -0.06 -0.01 -0.01 -0.00 67 1 -0.02 0.02 0.01 0.00 -0.04 -0.04 0.01 -0.00 0.00 68 6 0.01 0.00 0.02 -0.08 0.01 -0.00 -0.01 0.00 0.01 69 1 -0.04 -0.04 0.05 0.13 -0.05 0.07 0.01 -0.02 0.03 70 1 0.02 0.00 -0.06 -0.07 -0.19 0.32 -0.01 -0.03 0.04 71 1 -0.03 -0.03 -0.00 0.23 0.12 -0.24 0.04 0.01 -0.04 72 6 0.01 0.02 -0.01 0.05 -0.06 -0.01 0.01 -0.01 -0.00 73 1 -0.04 0.00 -0.00 0.12 -0.21 0.09 0.01 -0.05 0.02 74 1 -0.08 0.05 -0.02 -0.07 0.09 0.06 -0.04 0.03 0.01 75 1 0.04 -0.08 0.02 0.02 -0.06 0.09 0.02 -0.03 0.02 76 6 -0.04 -0.04 -0.08 -0.06 -0.05 0.01 -0.00 -0.00 0.01 77 6 -0.03 0.08 0.06 -0.03 0.03 0.05 0.00 -0.00 -0.00 78 1 0.13 0.23 0.14 0.09 0.12 0.05 -0.01 -0.01 -0.01 79 1 0.04 -0.16 -0.10 0.02 -0.15 -0.12 -0.00 0.01 0.01 80 1 0.16 0.11 0.12 0.11 0.13 0.11 -0.01 -0.00 -0.00 81 6 0.03 -0.02 -0.09 0.09 -0.01 -0.00 0.01 0.00 0.01 82 1 0.10 0.10 0.14 0.29 0.15 -0.11 0.02 0.00 -0.03 83 1 0.40 0.23 0.00 -0.09 0.08 -0.00 -0.05 -0.02 -0.00 84 1 -0.36 -0.10 0.21 -0.05 0.07 -0.05 0.03 0.02 -0.03 85 6 0.01 -0.04 0.06 -0.06 -0.01 -0.04 -0.01 0.00 -0.01 86 1 -0.01 -0.06 0.17 0.09 0.10 -0.10 0.01 0.02 -0.02 87 1 -0.05 0.02 0.01 0.09 0.10 -0.23 0.02 0.01 -0.03 88 1 -0.02 0.01 0.03 0.07 -0.08 0.26 0.01 -0.01 0.03 109 110 111 A A A Frequencies -- 955.3297 956.2433 956.5195 Red. masses -- 1.5712 1.4636 1.4813 Frc consts -- 0.8448 0.7885 0.7985 IR Inten -- 4.3721 4.2806 3.0232 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 15 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.03 -0.00 -0.01 0.06 -0.05 -0.02 12 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.09 -0.01 0.00 13 1 0.01 0.00 -0.00 -0.05 -0.01 0.01 -0.11 0.12 0.05 14 1 0.01 0.02 0.00 -0.06 -0.09 -0.02 -0.23 -0.33 -0.12 15 1 -0.00 -0.02 -0.01 0.01 0.11 0.05 0.00 0.41 0.12 16 6 0.00 -0.00 0.00 -0.02 0.02 -0.02 -0.08 0.04 -0.05 17 1 0.01 -0.01 -0.00 -0.07 0.06 0.00 -0.22 0.31 -0.02 18 1 -0.00 0.00 -0.00 0.02 -0.02 0.03 0.00 0.11 0.09 19 1 0.00 -0.00 -0.01 -0.02 0.01 0.03 0.12 -0.06 0.13 20 6 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.02 -0.02 0.06 21 1 0.02 0.00 -0.01 -0.10 -0.03 0.06 -0.21 -0.05 0.13 22 1 0.00 -0.00 0.01 -0.02 0.01 -0.04 -0.06 0.02 -0.07 23 1 0.00 0.00 0.01 -0.00 -0.00 -0.04 0.02 -0.00 -0.11 24 6 -0.00 -0.00 0.01 0.03 0.02 -0.05 -0.00 -0.01 0.02 25 6 0.01 0.00 -0.00 -0.06 -0.04 0.02 -0.00 0.02 -0.01 26 1 0.01 0.02 -0.02 -0.06 -0.13 0.17 0.04 0.01 -0.03 27 1 0.00 0.01 -0.02 -0.01 -0.05 0.13 -0.02 -0.05 0.05 28 1 -0.02 -0.01 0.01 0.10 0.09 -0.03 0.06 0.01 -0.06 29 6 -0.01 0.00 0.00 0.07 -0.00 -0.02 -0.00 -0.00 -0.01 30 1 0.01 -0.00 -0.03 -0.05 0.01 0.18 -0.04 0.01 -0.01 31 1 0.04 -0.00 0.03 -0.26 0.03 -0.21 -0.04 0.02 -0.02 32 1 -0.01 0.01 -0.04 0.10 -0.05 0.29 0.02 0.00 0.04 33 6 0.00 -0.00 -0.00 -0.02 0.04 0.01 0.00 -0.01 0.02 34 1 0.02 -0.01 -0.00 -0.15 0.07 0.03 0.02 0.01 -0.06 35 1 -0.00 0.01 0.00 0.00 -0.05 -0.02 0.10 -0.03 -0.06 36 1 0.01 0.00 0.00 -0.03 -0.04 -0.04 -0.10 0.08 0.00 37 6 -0.00 0.00 -0.00 0.04 -0.02 0.02 0.01 0.02 0.03 38 6 0.01 -0.00 -0.00 -0.05 0.00 0.02 0.00 0.01 0.00 39 1 0.02 -0.01 0.01 -0.19 0.06 -0.05 -0.01 -0.01 -0.02 40 1 -0.00 -0.00 0.01 0.02 0.02 -0.05 -0.04 0.01 -0.01 41 1 -0.01 -0.00 0.00 0.06 0.04 -0.04 0.03 -0.02 -0.00 42 6 -0.00 -0.00 -0.00 0.03 0.02 0.01 0.01 -0.04 0.02 43 1 0.01 -0.01 -0.00 -0.05 0.13 0.01 -0.02 -0.09 -0.06 44 1 0.01 -0.01 -0.00 -0.07 0.05 0.02 -0.03 0.13 -0.02 45 1 0.00 0.01 0.00 -0.03 -0.12 0.00 0.01 -0.11 -0.06 46 6 -0.00 0.00 0.00 0.03 -0.02 -0.03 -0.01 0.02 -0.03 47 1 0.01 -0.00 0.01 -0.06 0.04 -0.04 -0.01 -0.05 -0.12 48 1 -0.00 -0.00 -0.01 0.00 0.03 0.15 -0.02 -0.06 -0.08 49 1 0.01 -0.00 0.02 -0.09 0.00 -0.16 0.02 -0.04 0.11 50 6 -0.04 -0.01 -0.01 -0.03 -0.01 -0.00 0.02 0.01 0.00 51 6 0.02 -0.02 0.02 0.03 -0.01 0.03 -0.01 0.01 -0.01 52 1 0.13 -0.06 0.01 0.11 -0.09 -0.00 -0.05 0.03 -0.00 53 1 0.00 0.00 -0.05 0.06 -0.04 -0.04 0.00 0.00 0.02 54 1 -0.01 0.02 -0.05 -0.08 0.03 -0.07 0.01 -0.01 0.02 55 6 0.03 0.03 -0.03 0.03 0.01 -0.02 -0.02 -0.01 0.02 56 1 0.11 0.14 0.02 0.07 0.12 0.02 -0.05 -0.09 -0.01 57 1 -0.03 -0.05 0.06 -0.08 -0.06 0.05 0.05 0.04 -0.04 58 1 0.00 0.02 0.06 0.03 0.06 0.05 -0.02 -0.05 -0.03 59 6 -0.05 -0.01 0.01 -0.05 -0.01 -0.00 0.03 0.00 -0.01 60 1 0.09 0.03 0.00 0.09 0.00 -0.02 -0.04 -0.03 -0.01 61 1 0.02 0.17 0.16 0.02 0.19 0.18 -0.01 -0.11 -0.09 62 1 0.09 -0.13 -0.15 0.11 -0.14 -0.14 -0.06 0.08 0.09 63 6 0.04 -0.02 0.02 0.01 0.01 -0.01 0.01 -0.00 0.00 64 6 -0.03 -0.04 -0.02 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 65 1 -0.19 -0.04 -0.04 -0.03 0.02 -0.04 -0.05 -0.03 0.01 66 1 0.03 0.06 0.06 0.07 0.05 0.00 -0.03 -0.01 0.02 67 1 -0.04 0.05 0.02 -0.08 -0.00 -0.03 0.04 0.02 0.03 68 6 0.05 -0.00 0.01 -0.02 0.00 0.00 0.02 -0.00 0.01 69 1 -0.10 0.02 -0.02 0.04 -0.03 0.04 -0.05 -0.00 0.01 70 1 0.04 0.11 -0.21 -0.01 -0.07 0.09 0.02 0.05 -0.10 71 1 -0.14 -0.08 0.13 0.07 0.03 -0.08 -0.06 -0.04 0.05 72 6 -0.02 0.05 0.01 0.03 0.01 -0.01 -0.01 0.01 0.00 73 1 -0.11 0.13 -0.06 -0.02 -0.06 0.03 -0.02 0.04 -0.02 74 1 -0.03 -0.02 -0.06 -0.13 0.09 -0.01 0.02 -0.02 -0.01 75 1 0.02 -0.03 -0.04 0.05 -0.11 0.05 -0.01 0.02 -0.02 76 6 -0.02 -0.01 0.09 0.02 0.02 0.01 -0.02 -0.01 0.00 77 6 -0.05 -0.06 0.04 0.01 -0.02 -0.02 -0.01 0.01 0.01 78 1 0.09 -0.07 -0.20 -0.04 -0.08 -0.05 0.03 0.04 0.02 79 1 -0.02 -0.22 -0.29 -0.01 0.07 0.04 0.01 -0.05 -0.03 80 1 0.11 0.34 0.15 -0.05 -0.03 -0.04 0.03 0.02 0.02 81 6 0.06 -0.01 0.02 -0.04 0.01 0.01 0.03 -0.00 0.00 82 1 0.20 0.10 -0.09 -0.11 -0.06 0.02 0.09 0.04 -0.03 83 1 -0.14 0.02 0.01 0.01 -0.05 -0.00 -0.04 0.02 -0.00 84 1 0.01 0.07 -0.07 0.06 -0.02 -0.00 -0.01 0.02 -0.02 85 6 -0.01 0.07 -0.08 0.02 0.01 0.01 -0.02 -0.00 -0.01 86 1 -0.03 0.04 -0.30 -0.03 -0.03 0.02 0.02 0.03 -0.04 87 1 0.05 -0.10 0.06 -0.03 -0.04 0.08 0.03 0.03 -0.07 88 1 0.02 -0.04 -0.12 -0.03 0.02 -0.11 0.02 -0.02 0.09 112 113 114 A A A Frequencies -- 956.6326 958.2672 959.9017 Red. masses -- 1.4892 1.4241 1.4338 Frc consts -- 0.8030 0.7705 0.7784 IR Inten -- 2.6092 0.8708 2.0173 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 15 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.01 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.05 0.00 12 6 0.03 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.04 -0.04 13 1 -0.02 0.07 0.02 -0.03 -0.02 -0.00 -0.09 -0.15 -0.03 14 1 -0.07 -0.09 -0.05 -0.02 -0.03 0.00 -0.06 -0.08 0.03 15 1 -0.00 0.13 0.02 0.01 0.03 0.02 0.02 0.09 0.09 16 6 -0.03 0.00 -0.01 0.00 -0.00 0.00 0.02 -0.03 0.03 17 1 -0.05 0.11 -0.01 0.00 -0.00 -0.00 0.15 -0.09 -0.01 18 1 -0.02 0.07 0.02 -0.00 0.00 -0.00 -0.07 0.08 -0.06 19 1 0.07 -0.04 0.04 0.00 -0.00 -0.00 0.08 -0.03 -0.07 20 6 -0.00 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.06 0.00 21 1 -0.03 -0.00 0.02 -0.02 -0.02 0.01 0.05 -0.12 -0.03 22 1 -0.02 0.00 -0.01 0.03 -0.00 -0.03 0.25 -0.04 -0.15 23 1 0.01 0.00 -0.03 -0.03 -0.02 0.02 -0.23 -0.14 0.19 24 6 -0.02 -0.02 0.04 -0.00 0.01 -0.01 0.04 -0.00 -0.03 25 6 0.04 0.04 -0.02 -0.01 -0.00 0.00 -0.03 -0.03 0.01 26 1 0.05 0.09 -0.12 0.00 -0.02 0.02 -0.06 -0.10 0.14 27 1 0.00 0.02 -0.08 -0.02 -0.04 0.05 0.02 0.02 0.04 28 1 -0.05 -0.06 0.01 0.05 0.02 -0.03 0.04 0.07 0.01 29 6 -0.05 -0.00 0.01 0.01 0.00 0.01 0.04 -0.01 -0.04 30 1 0.01 0.00 -0.14 0.02 -0.01 0.05 -0.10 0.03 0.07 31 1 0.16 -0.00 0.13 -0.03 -0.01 -0.03 -0.21 0.06 -0.16 32 1 -0.05 0.04 -0.17 0.00 -0.02 0.02 0.10 -0.03 0.27 33 6 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.02 0.05 0.03 34 1 0.09 -0.04 -0.04 0.02 -0.01 -0.00 -0.19 0.10 0.03 35 1 0.04 0.01 -0.02 -0.01 0.01 0.01 0.03 -0.09 -0.05 36 1 -0.03 0.05 0.02 0.01 0.00 0.00 -0.05 -0.04 -0.05 37 6 -0.03 0.03 -0.00 0.03 -0.01 0.01 -0.05 0.03 -0.02 38 6 0.05 0.00 -0.01 -0.04 0.00 0.02 0.07 -0.01 -0.03 39 1 0.16 -0.05 0.04 -0.14 0.04 -0.04 0.26 -0.07 0.08 40 1 -0.03 -0.02 0.04 -0.01 0.02 -0.05 0.03 -0.04 0.09 41 1 -0.04 -0.03 0.03 0.07 0.01 -0.03 -0.13 -0.01 0.06 42 6 -0.02 -0.04 0.00 0.02 0.01 0.00 -0.03 -0.04 -0.00 43 1 0.03 -0.15 -0.04 -0.03 0.08 0.01 0.04 -0.18 -0.04 44 1 0.04 0.03 -0.02 -0.04 0.02 0.01 0.07 0.01 -0.03 45 1 0.03 0.05 -0.04 -0.02 -0.07 0.01 0.03 0.10 -0.03 46 6 -0.03 0.03 0.01 0.02 -0.02 -0.02 -0.03 0.04 0.04 47 1 0.05 -0.06 -0.02 -0.05 0.02 -0.04 0.08 -0.04 0.04 48 1 -0.01 -0.06 -0.17 0.00 0.03 0.12 -0.01 -0.08 -0.25 49 1 0.09 -0.02 0.19 -0.07 0.00 -0.12 0.15 -0.01 0.26 50 6 -0.04 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.00 -0.00 51 6 0.02 -0.02 0.02 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 52 1 0.11 -0.06 0.01 -0.05 0.07 0.01 -0.01 0.02 0.00 53 1 -0.01 0.00 -0.05 -0.09 0.06 0.01 -0.02 0.01 0.00 54 1 -0.00 0.02 -0.04 0.11 -0.02 0.05 0.02 -0.00 0.01 55 6 0.05 0.03 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 56 1 0.12 0.19 0.02 0.01 0.02 0.01 -0.01 -0.02 -0.00 57 1 -0.10 -0.09 0.08 0.01 0.00 0.00 0.01 0.01 -0.01 58 1 0.05 0.09 0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 59 6 -0.06 -0.00 0.02 0.01 0.01 0.02 0.01 0.00 0.00 60 1 0.08 0.07 0.03 -0.04 0.05 0.06 -0.01 0.00 0.01 61 1 0.03 0.23 0.18 -0.01 -0.04 -0.07 -0.00 -0.03 -0.03 62 1 0.12 -0.15 -0.18 -0.05 0.06 0.03 -0.02 0.02 0.02 63 6 -0.03 0.00 -0.01 -0.07 -0.03 0.02 -0.01 -0.01 0.00 64 6 0.03 0.02 0.03 0.06 0.06 0.04 0.01 0.00 0.00 65 1 0.15 0.07 -0.00 0.31 0.07 0.07 0.02 0.01 0.01 66 1 0.06 0.00 -0.06 -0.04 -0.10 -0.09 0.00 -0.01 -0.01 67 1 -0.06 -0.05 -0.06 0.06 -0.07 -0.03 0.00 -0.01 -0.00 68 6 -0.04 0.00 -0.03 0.01 -0.00 -0.07 0.00 0.00 -0.01 69 1 0.11 0.02 -0.04 0.10 0.14 -0.20 0.01 0.02 -0.02 70 1 -0.04 -0.09 0.21 -0.04 0.05 0.09 0.00 0.01 -0.00 71 1 0.13 0.09 -0.09 0.01 0.07 0.07 -0.01 -0.00 0.01 72 6 0.02 -0.03 -0.00 -0.05 -0.06 0.02 -0.01 -0.00 0.00 73 1 0.06 -0.07 0.03 0.12 0.06 -0.03 0.01 0.01 -0.01 74 1 -0.01 0.02 0.02 0.32 -0.21 0.07 0.04 -0.02 0.01 75 1 -0.00 0.00 0.03 -0.15 0.32 -0.10 -0.02 0.04 -0.01 76 6 0.03 0.02 -0.00 0.00 -0.00 0.02 0.00 0.00 0.00 77 6 0.01 -0.02 -0.02 -0.03 -0.02 0.02 -0.01 -0.00 0.00 78 1 -0.04 -0.08 -0.05 0.07 -0.00 -0.09 0.01 -0.00 -0.02 79 1 -0.01 0.07 0.03 -0.00 -0.14 -0.17 -0.00 -0.03 -0.03 80 1 -0.05 -0.01 -0.03 0.08 0.20 0.09 0.02 0.04 0.02 81 6 -0.05 0.01 -0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 82 1 -0.16 -0.07 0.06 0.03 0.04 0.07 0.01 0.01 0.01 83 1 0.08 -0.03 0.00 0.12 0.08 0.01 0.02 0.01 0.00 84 1 0.02 -0.05 0.04 -0.14 -0.04 0.08 -0.02 -0.01 0.01 85 6 0.03 0.01 0.02 0.03 0.03 -0.01 0.01 0.01 -0.00 86 1 -0.05 -0.05 0.06 -0.06 -0.04 -0.05 -0.01 -0.01 -0.01 87 1 -0.06 -0.06 0.14 -0.05 -0.11 0.17 -0.01 -0.02 0.03 88 1 -0.05 0.04 -0.18 -0.04 0.02 -0.22 -0.01 0.00 -0.04 115 116 117 A A A Frequencies -- 962.6180 964.1806 967.4711 Red. masses -- 1.3874 1.3193 1.2602 Frc consts -- 0.7575 0.7226 0.6950 IR Inten -- 0.2103 3.0020 1.4320 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 15 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.03 -0.00 0.00 -0.02 0.00 0.01 -0.00 -0.00 12 6 0.01 -0.03 -0.03 -0.00 0.02 0.02 0.03 -0.01 -0.01 13 1 -0.10 -0.11 -0.02 0.06 0.07 0.01 -0.04 0.02 0.01 14 1 -0.07 -0.09 0.01 0.03 0.04 -0.01 -0.09 -0.12 -0.03 15 1 0.02 0.11 0.09 -0.01 -0.05 -0.05 0.00 0.14 0.05 16 6 0.01 -0.03 0.03 -0.01 0.02 -0.02 -0.02 -0.00 -0.01 17 1 0.12 -0.05 -0.01 -0.08 0.04 0.01 -0.02 0.07 -0.01 18 1 -0.07 0.10 -0.05 0.04 -0.06 0.03 -0.03 0.08 0.01 19 1 0.09 -0.05 -0.05 -0.05 0.02 0.03 0.09 -0.05 0.02 20 6 -0.02 0.05 0.00 0.01 -0.03 0.00 -0.01 0.01 0.01 21 1 0.05 -0.10 -0.02 -0.04 0.05 0.02 -0.04 -0.05 0.02 22 1 0.21 -0.04 -0.12 -0.12 0.02 0.06 0.06 -0.01 -0.07 23 1 -0.20 -0.13 0.16 0.12 0.07 -0.10 -0.06 -0.04 0.02 24 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.00 25 6 0.03 -0.01 0.01 -0.04 0.01 -0.00 -0.01 -0.01 0.00 26 1 -0.03 0.04 -0.03 0.03 -0.05 0.05 -0.01 -0.02 0.02 27 1 0.04 0.11 -0.13 -0.04 -0.11 0.15 0.01 0.01 0.00 28 1 -0.12 -0.06 0.09 0.14 0.07 -0.10 0.00 0.02 0.01 29 6 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.01 30 1 0.02 0.00 -0.09 -0.00 -0.01 0.11 0.04 -0.02 0.04 31 1 0.10 -0.00 0.08 -0.11 -0.01 -0.09 0.02 -0.03 0.01 32 1 -0.03 0.03 -0.11 0.03 -0.04 0.11 -0.03 -0.01 -0.05 33 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 34 1 -0.02 -0.00 0.04 0.03 -0.00 -0.04 0.02 -0.02 0.02 35 1 -0.07 0.02 0.04 0.06 -0.02 -0.04 -0.04 0.02 0.03 36 1 0.06 -0.05 0.00 -0.05 0.05 -0.00 0.05 -0.03 0.00 37 6 0.03 -0.00 0.03 -0.03 -0.00 -0.03 -0.02 -0.02 -0.02 38 6 -0.05 -0.00 0.02 0.04 0.01 -0.01 0.03 0.02 0.02 39 1 -0.17 0.06 -0.04 0.13 -0.06 0.02 0.06 -0.09 -0.04 40 1 0.02 0.02 -0.05 -0.05 -0.01 0.02 -0.18 0.00 -0.05 41 1 0.06 0.04 -0.03 -0.01 -0.05 0.02 0.14 -0.12 0.00 42 6 0.04 -0.00 0.02 -0.03 0.01 -0.02 -0.05 0.03 -0.04 43 1 -0.06 0.07 -0.04 0.06 -0.05 0.04 0.09 -0.03 0.10 44 1 -0.09 0.14 0.00 0.09 -0.15 0.00 0.15 -0.29 0.01 45 1 -0.02 -0.20 -0.05 0.02 0.20 0.06 0.02 0.34 0.14 46 6 0.01 0.00 -0.05 0.00 -0.01 0.04 0.02 -0.05 0.03 47 1 -0.05 -0.02 -0.14 0.03 0.03 0.13 -0.02 0.09 0.18 48 1 -0.01 -0.02 0.06 0.02 0.03 -0.01 0.03 0.11 0.18 49 1 -0.06 -0.03 -0.01 0.02 0.03 -0.04 -0.08 0.06 -0.26 50 6 -0.02 -0.04 -0.02 -0.02 -0.03 -0.01 -0.01 -0.03 -0.01 51 6 -0.01 -0.04 -0.01 0.01 -0.01 0.00 -0.02 -0.04 -0.02 52 1 0.08 0.05 0.03 0.05 -0.01 0.01 0.06 0.09 0.04 53 1 -0.16 0.12 -0.04 -0.03 0.02 -0.03 -0.22 0.17 -0.03 54 1 0.18 -0.00 0.03 0.03 0.00 -0.01 0.25 -0.01 0.06 55 6 0.03 0.04 -0.04 0.03 0.01 -0.03 0.00 0.04 -0.01 56 1 0.16 0.17 0.01 0.09 0.15 0.02 0.13 0.04 -0.01 57 1 -0.01 -0.05 0.07 -0.09 -0.08 0.06 0.12 0.04 0.03 58 1 -0.01 -0.00 0.07 0.03 0.07 0.06 -0.07 -0.13 0.03 59 6 -0.02 0.01 0.04 -0.03 0.01 0.03 0.02 0.01 0.03 60 1 -0.01 0.13 0.10 0.04 0.08 0.05 -0.08 0.09 0.09 61 1 0.01 0.10 0.01 0.02 0.15 0.09 -0.01 -0.08 -0.13 62 1 0.03 -0.04 -0.10 0.07 -0.09 -0.12 -0.07 0.08 0.03 63 6 0.01 -0.00 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.00 64 6 -0.01 0.00 -0.01 0.01 0.03 -0.01 -0.01 -0.02 -0.00 65 1 -0.02 -0.03 0.02 0.08 -0.02 0.06 -0.08 0.00 -0.04 66 1 -0.05 -0.02 0.01 -0.11 -0.08 -0.02 0.07 0.06 0.02 67 1 0.05 0.01 0.03 0.12 -0.01 0.04 -0.07 0.02 -0.01 68 6 0.02 -0.00 0.00 0.03 -0.00 -0.01 -0.01 0.00 0.01 69 1 -0.04 0.01 -0.01 -0.04 0.05 -0.07 0.01 -0.04 0.05 70 1 0.02 0.06 -0.10 0.01 0.10 -0.13 -0.00 -0.04 0.03 71 1 -0.06 -0.04 0.05 -0.10 -0.04 0.11 0.04 0.01 -0.05 72 6 -0.02 -0.00 0.00 -0.04 -0.02 0.01 0.02 0.02 -0.01 73 1 0.01 0.05 -0.02 0.06 0.08 -0.04 -0.04 -0.02 0.01 74 1 0.06 -0.05 -0.00 0.21 -0.14 0.03 -0.12 0.07 -0.03 75 1 -0.02 0.05 -0.03 -0.09 0.21 -0.08 0.05 -0.13 0.05 76 6 -0.01 -0.01 -0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.00 77 6 0.02 0.03 -0.01 0.02 0.03 -0.01 -0.00 -0.00 0.00 78 1 -0.04 0.04 0.11 -0.04 0.04 0.11 0.01 -0.00 -0.01 79 1 0.01 0.09 0.13 0.01 0.09 0.13 -0.00 -0.02 -0.03 80 1 -0.04 -0.15 -0.05 -0.04 -0.14 -0.05 0.01 0.02 0.01 81 6 0.01 0.01 0.01 0.02 0.01 0.02 -0.01 -0.00 -0.01 82 1 0.02 -0.01 -0.05 0.04 0.00 -0.07 -0.02 -0.01 0.03 83 1 -0.08 -0.04 -0.01 -0.11 -0.04 -0.01 0.05 0.02 0.00 84 1 0.08 0.03 -0.05 0.09 0.05 -0.07 -0.03 -0.02 0.03 85 6 -0.03 -0.04 0.00 -0.04 -0.04 -0.00 0.01 0.00 0.01 86 1 0.06 0.04 0.05 0.07 0.05 0.03 -0.02 -0.02 0.02 87 1 0.05 0.11 -0.18 0.06 0.12 -0.21 -0.02 -0.03 0.05 88 1 0.04 -0.02 0.23 0.05 -0.03 0.26 -0.02 0.01 -0.07 118 119 120 A A A Frequencies -- 969.4839 1021.0989 1022.9091 Red. masses -- 1.2634 1.4052 1.4028 Frc consts -- 0.6996 0.8632 0.8648 IR Inten -- 0.4454 4.7892 2.1702 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 15 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 -0.00 0.01 0.04 0.04 -0.01 -0.02 -0.02 0.00 12 6 -0.03 0.01 0.01 0.01 -0.05 0.05 -0.00 0.02 -0.02 13 1 0.06 0.01 -0.00 0.08 0.26 0.06 -0.03 -0.12 -0.03 14 1 0.09 0.12 0.02 -0.07 -0.16 -0.19 0.03 0.07 0.08 15 1 -0.01 -0.15 -0.06 -0.10 -0.06 -0.16 0.04 0.02 0.07 16 6 0.02 0.01 -0.00 0.01 0.01 -0.02 -0.01 -0.01 0.01 17 1 -0.02 -0.05 0.01 -0.05 0.02 0.01 0.02 -0.01 -0.00 18 1 0.04 -0.09 0.01 0.07 -0.09 0.03 -0.03 0.04 -0.02 19 1 -0.10 0.05 -0.01 -0.06 0.03 0.03 0.03 -0.01 -0.01 20 6 0.01 -0.02 -0.01 -0.05 0.01 -0.02 0.03 -0.00 0.01 21 1 0.02 0.06 -0.01 0.20 0.03 -0.12 -0.09 -0.01 0.05 22 1 -0.10 0.02 0.08 0.00 -0.06 0.15 -0.00 0.03 -0.06 23 1 0.10 0.06 -0.06 -0.09 -0.02 0.19 0.04 0.01 -0.09 24 6 -0.02 0.01 0.00 -0.01 -0.02 0.03 0.00 0.01 -0.01 25 6 -0.03 0.02 -0.02 0.01 -0.02 -0.05 -0.01 0.00 0.01 26 1 0.08 -0.04 0.01 -0.10 -0.10 0.16 0.03 0.02 -0.04 27 1 -0.05 -0.14 0.16 0.11 0.12 -0.02 -0.03 -0.03 0.01 28 1 0.17 0.08 -0.14 0.07 0.15 -0.03 -0.01 -0.03 0.00 29 6 0.02 0.00 0.00 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0.05 0.01 0.12 48 1 -0.02 -0.08 -0.14 -0.01 -0.08 0.27 0.00 0.04 -0.11 49 1 0.07 -0.04 0.19 -0.09 -0.06 0.15 0.04 0.03 -0.07 50 6 -0.01 -0.04 -0.01 0.00 -0.02 -0.01 0.02 -0.04 -0.02 51 6 -0.02 -0.05 -0.02 -0.01 -0.01 0.01 -0.04 -0.02 0.03 52 1 0.08 0.11 0.05 0.05 -0.01 0.01 0.19 -0.04 0.02 53 1 -0.27 0.21 -0.03 -0.05 0.03 -0.03 -0.14 0.09 -0.11 54 1 0.30 -0.01 0.07 0.01 0.02 -0.02 -0.01 0.08 -0.08 55 6 0.00 0.05 -0.02 0.01 -0.00 0.01 0.02 -0.01 0.00 56 1 0.18 0.08 -0.01 -0.05 -0.03 -0.00 -0.04 -0.01 0.00 57 1 0.14 0.03 0.05 -0.02 0.02 -0.03 -0.05 -0.01 -0.02 58 1 -0.08 -0.15 0.04 0.05 0.06 -0.03 0.06 0.09 -0.02 59 6 0.02 0.01 0.04 -0.01 0.03 -0.01 -0.00 0.06 -0.02 60 1 -0.09 0.12 0.12 0.02 -0.09 -0.07 0.02 -0.18 -0.14 61 1 -0.01 -0.07 -0.15 -0.01 0.01 0.09 -0.03 -0.01 0.15 62 1 -0.08 0.08 0.02 0.01 0.02 0.09 -0.00 0.08 0.22 63 6 0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.04 -0.03 64 6 -0.01 -0.02 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.03 65 1 -0.07 0.00 -0.03 -0.00 -0.01 0.01 -0.06 -0.04 0.01 66 1 0.06 0.05 0.02 -0.04 -0.02 0.00 -0.07 -0.02 0.03 67 1 -0.06 0.01 -0.01 0.04 0.01 0.02 0.11 0.04 0.05 68 6 -0.01 0.00 0.01 -0.01 -0.03 -0.00 -0.03 -0.05 -0.01 69 1 0.00 -0.03 0.04 0.04 0.06 -0.09 0.10 0.11 -0.16 70 1 0.00 -0.03 0.02 -0.04 0.01 0.08 -0.08 0.01 0.18 71 1 0.02 0.00 -0.04 -0.01 0.02 0.09 -0.00 0.04 0.15 72 6 0.01 0.01 -0.01 0.02 0.01 0.02 0.04 0.01 0.06 73 1 -0.04 -0.01 0.00 -0.08 0.08 -0.03 -0.19 0.20 -0.09 74 1 -0.09 0.06 -0.02 0.01 -0.06 -0.04 0.04 -0.17 -0.09 75 1 0.04 -0.10 0.04 0.06 -0.09 -0.02 0.14 -0.20 -0.07 76 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 0.04 77 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 -0.01 78 1 0.01 0.00 -0.00 0.02 0.04 0.04 0.07 0.13 0.11 79 1 0.00 -0.01 -0.02 0.00 -0.06 -0.02 0.01 -0.17 -0.07 80 1 0.01 0.01 0.01 0.02 -0.02 0.00 0.08 -0.06 0.01 81 6 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 82 1 -0.02 -0.00 0.02 -0.02 -0.01 -0.00 -0.06 -0.04 -0.00 83 1 0.04 0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.06 -0.01 84 1 -0.03 -0.02 0.03 0.04 0.01 -0.01 0.12 0.02 -0.04 85 6 0.01 0.00 0.01 0.01 -0.01 -0.01 0.04 -0.03 -0.04 86 1 -0.01 -0.02 0.02 -0.00 -0.02 0.08 -0.01 -0.06 0.26 87 1 -0.02 -0.01 0.03 -0.03 0.04 -0.05 -0.10 0.13 -0.14 88 1 -0.01 0.01 -0.04 -0.02 0.05 -0.03 -0.05 0.15 -0.11 121 122 123 A A A Frequencies -- 1028.7222 1029.1358 1030.6845 Red. masses -- 1.4364 1.4331 1.4362 Frc consts -- 0.8956 0.8943 0.8989 IR Inten -- 2.9887 18.6459 3.1736 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 8 15 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 9 7 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 10 7 0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 11 6 0.01 0.01 -0.00 0.01 0.02 -0.00 -0.02 0.01 0.01 12 6 0.01 -0.02 0.02 0.00 -0.02 0.02 -0.01 0.00 0.00 13 1 0.02 0.10 0.02 0.03 0.14 0.03 0.01 -0.01 -0.01 14 1 -0.03 -0.07 -0.07 -0.04 -0.08 -0.09 0.03 0.04 0.01 15 1 -0.03 -0.01 -0.05 -0.05 -0.03 -0.08 -0.00 -0.05 -0.02 16 6 0.01 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.02 -0.02 17 1 -0.01 0.01 0.00 -0.04 0.04 0.00 -0.05 0.06 0.00 18 1 0.02 -0.02 0.01 0.05 -0.03 0.03 0.05 -0.01 0.04 19 1 -0.02 0.01 0.01 0.00 -0.01 0.03 0.06 -0.05 0.05 20 6 -0.02 0.00 -0.01 -0.02 0.01 -0.01 0.02 0.01 0.01 21 1 0.08 0.01 -0.05 0.06 -0.00 -0.04 -0.09 -0.04 0.05 22 1 0.00 -0.02 0.06 0.03 -0.02 0.03 0.05 0.02 -0.10 23 1 -0.04 -0.01 0.07 -0.06 -0.02 0.08 -0.00 -0.02 -0.06 24 6 0.03 -0.00 -0.01 0.07 -0.01 -0.01 0.01 -0.01 0.01 25 6 0.01 0.01 0.03 0.02 -0.00 0.05 0.01 -0.01 -0.01 26 1 0.05 0.07 -0.10 0.06 0.10 -0.14 -0.04 -0.02 0.04 27 1 -0.04 -0.04 -0.03 -0.05 -0.03 -0.07 0.04 0.06 -0.03 28 1 -0.08 -0.11 0.05 -0.15 -0.18 0.10 -0.01 0.02 0.02 29 6 0.01 0.01 -0.02 0.02 0.05 -0.04 -0.00 0.03 -0.01 30 1 0.01 -0.01 0.07 0.09 -0.05 0.22 0.07 -0.03 0.10 31 1 -0.08 -0.01 -0.08 -0.20 -0.07 -0.22 -0.05 -0.05 -0.07 32 1 -0.01 -0.03 0.04 -0.07 -0.08 0.03 -0.07 -0.04 -0.05 33 6 -0.04 -0.01 -0.01 -0.08 -0.04 -0.01 -0.01 -0.01 0.01 34 1 0.13 -0.06 -0.03 0.30 -0.13 -0.08 0.05 -0.02 -0.02 35 1 -0.07 0.13 0.04 -0.11 0.26 0.07 0.01 0.03 -0.00 36 1 -0.03 0.09 0.06 -0.10 0.23 0.14 -0.05 0.06 0.03 37 6 -0.02 0.02 -0.01 -0.03 0.03 0.00 0.01 0.00 0.01 38 6 0.01 -0.02 0.02 0.02 -0.02 0.02 -0.00 0.02 -0.01 39 1 -0.07 0.03 -0.02 -0.08 0.04 -0.02 0.07 -0.03 0.01 40 1 0.08 -0.00 -0.03 0.09 -0.00 -0.04 -0.07 0.00 0.02 41 1 0.08 0.01 -0.02 0.11 0.00 -0.02 -0.04 -0.02 0.01 42 6 0.01 -0.01 -0.02 0.02 -0.01 -0.04 0.01 -0.00 0.01 43 1 -0.01 0.08 0.04 -0.02 0.16 0.06 -0.01 -0.00 -0.01 44 1 -0.02 -0.12 0.01 -0.05 -0.19 0.01 -0.01 0.05 -0.00 45 1 -0.02 -0.01 0.04 -0.03 -0.06 0.07 0.00 -0.04 -0.02 46 6 -0.00 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.00 47 1 0.00 -0.01 -0.02 0.03 -0.01 0.04 0.03 0.01 0.07 48 1 -0.00 -0.02 -0.03 -0.00 -0.03 -0.12 0.00 0.02 -0.05 49 1 0.02 -0.01 0.07 0.06 0.00 0.07 0.01 0.02 -0.06 50 6 0.05 0.02 0.01 -0.02 -0.01 -0.01 -0.03 -0.03 -0.01 51 6 -0.03 0.02 0.04 0.01 -0.01 -0.02 0.01 -0.02 -0.03 52 1 0.19 -0.10 0.01 -0.06 0.04 -0.00 -0.10 0.08 0.00 53 1 -0.03 0.00 -0.11 -0.00 0.01 0.04 -0.04 0.04 0.06 54 1 -0.17 0.12 -0.14 0.07 -0.04 0.05 0.16 -0.07 0.10 55 6 -0.03 -0.02 -0.04 0.01 0.01 0.02 0.03 0.02 0.05 56 1 0.13 0.12 0.01 -0.05 -0.05 -0.01 -0.15 -0.15 -0.02 57 1 -0.08 -0.14 0.09 0.03 0.05 -0.04 0.07 0.14 -0.10 58 1 -0.09 -0.09 0.10 0.04 0.05 -0.04 0.10 0.10 -0.11 59 6 0.03 -0.01 -0.00 -0.01 0.01 0.00 -0.03 0.02 -0.01 60 1 -0.04 0.01 0.02 0.02 -0.02 -0.02 0.04 -0.09 -0.08 61 1 -0.00 -0.10 -0.11 -0.00 0.04 0.06 -0.01 0.07 0.15 62 1 -0.06 0.07 0.05 0.03 -0.02 -0.00 0.03 -0.01 0.05 63 6 0.01 -0.02 0.01 -0.00 0.01 -0.01 0.06 0.01 -0.01 64 6 -0.01 -0.00 0.02 0.00 0.00 -0.01 -0.06 0.02 0.03 65 1 0.05 0.02 0.00 -0.03 -0.01 -0.00 0.23 0.07 0.03 66 1 0.02 -0.00 -0.03 -0.01 0.00 0.02 -0.12 -0.12 -0.14 67 1 -0.05 -0.04 -0.03 0.03 0.02 0.02 -0.13 -0.16 -0.10 68 6 0.02 0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.06 0.01 69 1 -0.05 -0.04 0.06 0.03 0.02 -0.03 0.03 0.12 -0.17 70 1 0.03 0.01 -0.09 -0.02 -0.01 0.06 -0.04 0.09 0.03 71 1 -0.02 -0.03 -0.04 0.01 0.02 0.02 -0.09 -0.02 0.25 72 6 -0.01 -0.01 -0.03 0.01 0.00 0.02 0.01 0.03 -0.04 73 1 0.10 -0.10 0.04 -0.06 0.06 -0.03 0.03 -0.09 0.04 74 1 -0.02 0.08 0.04 0.01 -0.05 -0.03 -0.13 0.15 0.00 75 1 -0.06 0.10 0.03 0.04 -0.06 -0.02 0.01 -0.05 0.07 76 6 -0.04 -0.04 0.03 0.02 0.03 -0.01 -0.03 -0.04 -0.01 77 6 0.00 -0.01 0.05 -0.01 0.01 -0.03 0.04 -0.01 0.05 78 1 -0.00 -0.10 -0.14 0.01 0.08 0.10 -0.06 -0.18 -0.18 79 1 -0.01 0.03 -0.08 0.01 -0.05 0.04 -0.02 0.17 0.00 80 1 0.00 0.21 0.08 0.01 -0.14 -0.05 -0.06 0.21 0.06 81 6 0.01 0.08 -0.02 -0.00 -0.04 0.02 0.01 0.04 -0.03 82 1 -0.24 -0.14 0.07 0.14 0.08 -0.04 -0.13 -0.07 0.05 83 1 0.21 -0.07 -0.04 -0.13 0.04 0.02 0.18 -0.01 -0.02 84 1 0.27 -0.03 0.01 -0.14 0.02 -0.01 0.11 -0.03 0.03 85 6 0.01 -0.04 -0.04 -0.00 0.02 0.02 -0.02 -0.01 -0.01 86 1 0.01 -0.04 0.21 -0.01 0.01 -0.09 0.03 0.04 -0.06 87 1 -0.07 0.15 -0.19 0.02 -0.07 0.10 0.03 0.02 -0.07 88 1 -0.03 0.10 -0.01 0.01 -0.04 -0.02 0.03 -0.04 0.12 124 125 126 A A A Frequencies -- 1032.6764 1036.6086 1037.1859 Red. masses -- 1.4561 1.4291 1.3901 Frc consts -- 0.9149 0.9048 0.8811 IR Inten -- 13.5332 141.1970 22.0816 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.00 8 15 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 9 7 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 10 7 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 11 6 -0.05 0.05 0.02 0.02 -0.04 -0.01 0.03 0.03 -0.01 12 6 -0.04 -0.02 0.02 0.02 0.03 -0.03 0.02 -0.05 0.05 13 1 0.07 0.07 0.01 -0.07 -0.14 -0.03 0.06 0.27 0.07 14 1 0.06 0.07 -0.03 -0.00 0.02 0.08 -0.08 -0.17 -0.19 15 1 -0.05 -0.18 -0.11 0.06 0.13 0.13 -0.08 -0.01 -0.13 16 6 0.03 -0.05 -0.06 -0.02 0.02 0.05 0.02 0.03 -0.00 17 1 -0.18 0.19 0.00 0.16 -0.15 -0.01 -0.02 -0.04 0.01 18 1 0.18 -0.08 0.14 -0.15 0.09 -0.11 0.05 -0.10 0.01 19 1 0.13 -0.12 0.15 -0.07 0.07 -0.12 -0.11 0.07 -0.01 20 6 0.04 0.04 0.02 -0.01 -0.03 -0.01 -0.06 0.01 -0.03 21 1 -0.17 -0.09 0.10 0.04 0.06 -0.02 0.23 0.04 -0.14 22 1 0.16 0.04 -0.25 -0.11 -0.00 0.11 -0.01 -0.06 0.18 23 1 -0.05 -0.06 -0.08 0.07 0.05 -0.02 -0.09 -0.01 0.21 24 6 0.03 -0.01 0.02 0.03 0.00 -0.00 -0.02 0.00 -0.01 25 6 0.02 -0.02 -0.01 0.01 -0.00 0.02 -0.01 0.00 -0.01 26 1 -0.07 -0.02 0.06 0.02 0.04 -0.05 0.00 -0.03 0.03 27 1 0.06 0.10 -0.07 -0.01 -0.01 -0.02 0.00 -0.01 0.04 28 1 -0.03 0.02 0.04 -0.07 -0.07 0.05 0.05 0.05 -0.04 29 6 -0.01 0.04 -0.02 0.01 0.01 -0.01 -0.01 -0.02 0.01 30 1 0.11 -0.05 0.15 0.02 -0.01 0.07 -0.03 0.02 -0.07 31 1 -0.07 -0.08 -0.10 -0.08 -0.02 -0.08 0.07 0.02 0.08 32 1 -0.10 -0.05 -0.09 -0.02 -0.03 0.02 0.03 0.03 0.00 33 6 -0.02 -0.01 0.01 -0.03 -0.02 -0.01 0.03 0.02 0.00 34 1 0.07 -0.03 -0.02 0.14 -0.06 -0.03 -0.10 0.05 0.03 35 1 -0.01 0.06 0.01 -0.04 0.11 0.03 0.02 -0.08 -0.01 36 1 -0.06 0.08 0.04 -0.03 0.09 0.06 0.03 -0.08 -0.05 37 6 0.04 -0.03 0.02 0.02 -0.03 -0.00 0.02 0.01 0.05 38 6 -0.02 0.05 -0.05 -0.01 0.01 -0.03 0.00 0.05 -0.01 39 1 0.22 -0.09 0.06 0.11 -0.04 0.03 0.16 -0.10 0.01 40 1 -0.20 0.00 0.09 -0.05 -0.01 0.05 -0.24 0.01 0.03 41 1 -0.20 -0.04 0.05 -0.14 0.00 0.02 -0.02 -0.10 0.04 42 6 -0.01 0.00 0.05 -0.03 0.01 0.04 0.05 -0.01 -0.00 43 1 0.00 -0.16 -0.09 0.03 -0.21 -0.07 -0.06 0.16 0.01 44 1 0.02 0.27 -0.02 0.07 0.21 -0.02 -0.10 0.01 0.01 45 1 0.03 -0.01 -0.10 0.04 0.10 -0.07 -0.03 -0.21 0.00 46 6 0.00 -0.03 -0.02 0.04 -0.00 -0.01 -0.06 -0.05 -0.01 47 1 0.01 0.03 0.08 -0.06 0.01 -0.10 0.12 0.04 0.30 48 1 0.01 0.05 0.03 0.00 -0.01 0.16 0.01 0.10 -0.25 49 1 -0.03 0.02 -0.17 -0.08 -0.02 -0.05 0.08 0.07 -0.21 50 6 0.02 0.02 0.01 0.03 0.01 0.01 0.01 0.00 0.00 51 6 -0.01 0.01 0.02 -0.02 0.01 0.03 -0.01 0.00 0.02 52 1 0.06 -0.05 -0.00 0.12 -0.07 0.00 0.07 -0.04 0.00 53 1 0.02 -0.02 -0.04 -0.01 -0.00 -0.07 -0.01 0.00 -0.04 54 1 -0.09 0.05 -0.06 -0.12 0.08 -0.09 -0.06 0.04 -0.05 55 6 -0.02 -0.01 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.02 56 1 0.08 0.08 0.01 0.12 0.11 0.01 0.06 0.05 0.01 57 1 -0.04 -0.08 0.06 -0.06 -0.11 0.08 -0.03 -0.05 0.04 58 1 -0.06 -0.05 0.06 -0.07 -0.06 0.08 -0.03 -0.02 0.04 59 6 0.02 -0.01 0.00 0.02 -0.00 -0.00 0.01 0.00 -0.00 60 1 -0.02 0.04 0.03 -0.03 0.00 0.01 -0.01 -0.01 -0.00 61 1 0.00 -0.04 -0.08 -0.00 -0.08 -0.08 -0.00 -0.04 -0.03 62 1 -0.02 0.01 -0.02 -0.03 0.04 0.03 -0.02 0.03 0.03 63 6 -0.02 -0.01 0.01 0.04 0.01 -0.01 0.02 0.00 -0.00 64 6 0.02 -0.01 -0.01 -0.05 0.03 0.03 -0.02 0.01 0.01 65 1 -0.06 -0.02 -0.01 0.21 0.06 0.03 0.10 0.03 0.01 66 1 0.04 0.04 0.04 -0.10 -0.11 -0.12 -0.05 -0.05 -0.05 67 1 0.03 0.04 0.03 -0.08 -0.13 -0.08 -0.04 -0.06 -0.04 68 6 -0.00 0.02 -0.00 0.01 -0.05 0.00 0.00 -0.02 -0.00 69 1 -0.02 -0.04 0.06 0.04 0.10 -0.15 0.02 0.05 -0.07 70 1 0.02 -0.03 -0.03 -0.04 0.07 0.04 -0.02 0.03 0.02 71 1 0.03 0.00 -0.08 -0.08 -0.01 0.21 -0.04 -0.01 0.10 72 6 -0.00 -0.01 0.01 0.02 0.02 -0.02 0.01 0.01 -0.01 73 1 0.01 0.01 -0.00 -0.00 -0.04 0.02 -0.00 -0.02 0.01 74 1 0.04 -0.03 0.01 -0.11 0.10 -0.01 -0.05 0.05 -0.00 75 1 -0.01 0.03 -0.02 0.03 -0.06 0.04 0.01 -0.03 0.02 76 6 0.01 0.01 0.01 0.01 0.02 -0.01 0.01 0.01 -0.01 77 6 -0.01 0.00 -0.01 -0.00 0.01 -0.02 0.00 0.00 -0.01 78 1 0.02 0.06 0.05 -0.00 0.04 0.06 -0.01 0.01 0.02 79 1 0.01 -0.06 -0.01 0.01 -0.01 0.03 0.00 0.01 0.02 80 1 0.02 -0.06 -0.01 -0.00 -0.09 -0.04 -0.01 -0.04 -0.02 81 6 -0.00 -0.01 0.01 0.00 -0.03 0.01 0.00 -0.02 0.00 82 1 0.03 0.01 -0.01 0.12 0.07 -0.03 0.07 0.04 -0.01 83 1 -0.05 -0.00 0.00 -0.09 0.04 0.02 -0.04 0.03 0.01 84 1 -0.01 0.01 -0.01 -0.11 0.02 -0.01 -0.07 0.01 0.00 85 6 0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 86 1 -0.01 -0.02 0.05 -0.01 0.01 -0.07 -0.00 0.01 -0.07 87 1 -0.02 0.01 0.00 0.02 -0.06 0.08 0.02 -0.04 0.06 88 1 -0.01 0.03 -0.05 0.01 -0.03 0.00 0.01 -0.03 0.01 127 128 129 A A A Frequencies -- 1038.4709 1038.9639 1040.9088 Red. masses -- 1.4077 1.3820 1.3689 Frc consts -- 0.8944 0.8789 0.8739 IR Inten -- 11.4649 1.9761 5.0372 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 15 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.03 -0.02 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 12 6 0.03 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 13 1 -0.03 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 14 1 -0.04 -0.07 -0.02 -0.02 -0.03 -0.01 -0.00 -0.01 -0.00 15 1 0.01 0.11 0.04 0.00 0.04 0.01 0.00 0.01 0.00 16 6 -0.01 0.03 0.04 -0.00 0.01 0.01 -0.00 0.00 0.00 17 1 0.13 -0.14 0.00 0.04 -0.05 0.00 0.00 -0.01 0.00 18 1 -0.10 0.02 -0.09 -0.03 0.00 -0.03 -0.00 -0.00 -0.00 19 1 -0.11 0.09 -0.10 -0.04 0.03 -0.03 -0.00 0.00 -0.00 20 6 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 21 1 0.15 0.07 -0.09 0.05 0.02 -0.03 0.00 0.00 -0.00 22 1 -0.10 -0.04 0.18 -0.03 -0.02 0.07 -0.00 -0.00 0.01 23 1 0.02 0.03 0.09 0.00 0.01 0.04 0.00 0.00 0.00 24 6 0.02 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.01 0.00 0.02 0.00 0.00 0.01 0.00 -0.00 -0.01 26 1 0.03 0.04 -0.07 0.01 0.02 -0.03 -0.03 -0.02 0.04 27 1 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.00 28 1 -0.05 -0.07 0.03 -0.03 -0.03 0.02 0.01 0.03 -0.01 29 6 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 30 1 0.01 -0.01 0.05 0.00 -0.00 0.02 0.02 -0.01 0.01 31 1 -0.06 -0.01 -0.06 -0.03 -0.00 -0.03 0.01 -0.01 0.00 32 1 -0.00 -0.02 0.03 0.00 -0.01 0.02 -0.02 -0.00 -0.02 33 6 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 34 1 0.11 -0.05 -0.02 0.05 -0.02 -0.01 -0.02 0.01 0.00 35 1 -0.04 0.09 0.03 -0.02 0.04 0.01 0.02 -0.02 -0.01 36 1 -0.01 0.07 0.05 -0.01 0.03 0.02 -0.01 -0.00 -0.01 37 6 0.03 -0.03 0.02 0.01 -0.01 0.01 -0.00 0.01 0.00 38 6 -0.01 0.04 -0.04 -0.00 0.01 -0.01 0.00 -0.00 0.01 39 1 0.20 -0.09 0.04 0.07 -0.03 0.01 -0.01 0.00 -0.01 40 1 -0.18 0.00 0.07 -0.06 0.00 0.03 0.00 0.00 -0.01 41 1 -0.17 -0.05 0.04 -0.06 -0.02 0.01 0.02 -0.00 -0.00 42 6 -0.01 0.00 0.04 -0.00 0.00 0.02 0.01 -0.00 -0.01 43 1 -0.00 -0.13 -0.07 -0.00 -0.05 -0.03 -0.01 0.04 0.01 44 1 0.02 0.22 -0.01 0.00 0.08 -0.00 -0.01 -0.03 0.00 45 1 0.03 -0.01 -0.08 0.01 -0.00 -0.03 -0.01 -0.02 0.01 46 6 0.01 -0.03 -0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 47 1 -0.00 0.03 0.06 -0.00 0.01 0.02 0.01 -0.00 0.02 48 1 0.01 0.05 0.04 0.00 0.02 0.01 -0.00 0.00 -0.03 49 1 -0.04 0.02 -0.16 -0.01 0.01 -0.06 0.01 0.00 0.00 50 6 -0.03 -0.03 -0.02 -0.01 0.03 0.02 -0.04 0.04 0.01 51 6 0.01 -0.02 -0.03 0.03 0.03 -0.02 0.05 0.02 -0.04 52 1 -0.07 0.07 0.00 -0.18 0.03 -0.03 -0.26 0.07 -0.04 53 1 -0.04 0.03 0.05 0.15 -0.09 0.10 0.18 -0.10 0.15 54 1 0.15 -0.06 0.08 -0.04 -0.07 0.07 0.03 -0.12 0.12 55 6 0.03 0.01 0.05 -0.03 0.01 -0.01 -0.02 0.02 0.01 56 1 -0.15 -0.14 -0.01 0.07 0.04 0.00 0.03 -0.03 -0.01 57 1 0.05 0.12 -0.09 0.06 0.00 0.03 0.10 0.06 -0.00 58 1 0.10 0.10 -0.10 -0.09 -0.11 0.04 -0.06 -0.10 -0.01 59 6 -0.03 0.02 -0.01 0.00 -0.06 0.02 -0.01 -0.06 0.03 60 1 0.04 -0.07 -0.07 -0.03 0.19 0.16 -0.01 0.22 0.17 61 1 -0.01 0.08 0.15 0.03 0.01 -0.16 0.03 0.06 -0.13 62 1 0.04 -0.03 0.03 -0.01 -0.06 -0.21 0.03 -0.11 -0.27 63 6 -0.02 -0.02 0.02 -0.03 0.03 -0.03 0.03 0.00 -0.01 64 6 0.03 -0.03 -0.01 0.02 0.01 -0.05 -0.03 0.01 0.02 65 1 -0.13 -0.03 -0.03 -0.14 -0.08 0.02 0.15 0.05 0.02 66 1 0.12 0.09 0.07 -0.06 0.00 0.08 -0.05 -0.06 -0.08 67 1 0.00 0.07 0.03 0.19 0.11 0.10 -0.07 -0.10 -0.06 68 6 0.00 0.05 0.01 -0.04 -0.03 -0.02 0.01 -0.02 0.00 69 1 -0.07 -0.12 0.18 0.11 0.08 -0.12 0.00 0.04 -0.06 70 1 0.06 -0.05 -0.11 -0.08 -0.03 0.21 -0.01 0.04 -0.01 71 1 0.05 -0.01 -0.20 0.06 0.07 0.05 -0.06 -0.02 0.12 72 6 -0.03 -0.02 -0.01 0.03 0.01 0.08 0.01 0.01 -0.02 73 1 0.08 -0.05 0.02 -0.23 0.24 -0.11 0.02 -0.06 0.03 74 1 0.07 -0.01 0.04 0.08 -0.22 -0.10 -0.08 0.10 0.01 75 1 -0.08 0.12 0.00 0.15 -0.20 -0.10 -0.00 -0.02 0.04 76 6 -0.01 -0.01 0.02 -0.02 -0.03 -0.01 0.01 0.01 0.04 77 6 -0.02 -0.01 0.01 0.03 -0.01 0.04 -0.06 0.01 -0.02 78 1 0.03 0.02 0.00 -0.05 -0.15 -0.15 0.11 0.21 0.17 79 1 -0.00 -0.06 -0.05 -0.02 0.15 0.00 0.01 -0.26 -0.09 80 1 0.03 0.03 0.02 -0.05 0.18 0.05 0.12 -0.11 0.01 81 6 -0.00 0.03 0.00 -0.00 0.03 -0.03 0.00 0.02 0.04 82 1 -0.08 -0.05 0.01 -0.13 -0.07 0.06 -0.03 -0.03 -0.04 83 1 0.03 -0.04 -0.01 0.16 -0.01 -0.02 -0.12 -0.08 0.00 84 1 0.11 0.00 -0.02 0.07 -0.04 0.05 0.14 0.04 -0.07 85 6 0.02 -0.02 -0.02 -0.03 -0.00 -0.00 0.06 -0.04 -0.04 86 1 -0.01 -0.03 0.14 0.03 0.04 -0.07 -0.03 -0.09 0.32 87 1 -0.04 0.08 -0.09 0.04 0.01 -0.05 -0.12 0.13 -0.12 88 1 -0.03 0.07 -0.05 0.03 -0.05 0.11 -0.07 0.19 -0.17 130 131 132 A A A Frequencies -- 1042.8951 1123.8110 1193.5695 Red. masses -- 1.3781 6.6955 2.3335 Frc consts -- 0.8831 4.9822 1.9586 IR Inten -- 5.1648 3709.1726 25.6485 Atom AN X Y Z X Y Z X Y Z 1 22 0.00 -0.00 -0.00 -0.05 -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 15 -0.00 0.00 -0.01 -0.10 0.06 0.01 -0.01 0.00 0.00 8 15 0.00 0.00 -0.00 -0.10 -0.06 0.01 0.01 0.01 -0.00 9 7 0.00 0.00 -0.00 0.34 -0.21 -0.01 0.03 -0.02 -0.00 10 7 0.00 0.00 0.00 0.36 0.21 -0.01 -0.03 -0.02 0.00 11 6 0.01 -0.03 -0.01 -0.00 -0.00 -0.06 0.08 0.11 -0.06 12 6 0.01 0.02 -0.03 -0.01 0.00 0.03 -0.04 -0.02 0.00 13 1 -0.06 -0.13 -0.03 0.08 0.11 0.03 0.03 -0.04 -0.01 14 1 -0.00 0.02 0.08 0.04 0.05 -0.05 0.04 0.04 -0.04 15 1 0.06 0.11 0.11 -0.04 -0.07 -0.08 -0.03 -0.15 -0.08 16 6 -0.02 0.01 0.04 -0.00 -0.00 0.01 -0.05 -0.05 0.03 17 1 0.13 -0.11 -0.01 0.05 -0.04 -0.00 0.15 0.06 -0.04 18 1 -0.12 0.07 -0.09 -0.02 -0.00 -0.02 -0.13 0.21 -0.03 19 1 -0.03 0.04 -0.09 0.04 -0.01 -0.03 0.22 -0.12 -0.06 20 6 0.00 -0.03 -0.00 0.01 0.01 0.03 -0.01 -0.05 0.03 21 1 -0.01 0.04 0.01 -0.11 -0.06 0.07 -0.11 0.07 0.07 22 1 -0.10 0.01 0.07 0.04 0.02 -0.10 -0.17 0.03 0.05 23 1 0.07 0.04 -0.05 -0.06 -0.05 -0.03 0.08 0.04 -0.08 24 6 0.00 -0.03 0.05 0.03 0.06 0.03 -0.00 -0.05 0.15 25 6 0.02 -0.05 -0.08 -0.03 -0.02 -0.02 -0.01 0.04 -0.03 26 1 -0.23 -0.16 0.28 -0.05 -0.10 0.13 0.07 0.00 -0.03 27 1 0.20 0.25 -0.08 0.04 0.01 0.08 0.01 -0.02 0.06 28 1 0.07 0.22 0.00 0.07 0.11 -0.03 0.11 0.08 -0.10 29 6 -0.03 0.08 -0.00 -0.02 -0.03 -0.00 0.01 -0.01 -0.05 30 1 0.24 -0.11 0.25 -0.06 0.03 -0.15 -0.11 0.03 0.01 31 1 -0.04 -0.17 -0.11 0.06 0.07 0.08 -0.13 0.05 -0.12 32 1 -0.23 -0.09 -0.25 0.05 0.07 -0.03 0.02 -0.04 0.09 33 6 0.00 -0.02 0.04 -0.01 -0.01 -0.01 -0.01 0.02 -0.07 34 1 -0.01 0.02 -0.05 0.06 -0.03 -0.01 0.04 -0.07 0.13 35 1 0.14 -0.06 -0.08 0.00 0.03 -0.00 -0.21 0.07 0.12 36 1 -0.14 0.09 0.01 0.04 0.00 0.02 0.24 -0.11 0.02 37 6 -0.00 0.02 0.01 -0.03 -0.05 0.03 -0.04 -0.11 -0.10 38 6 0.01 0.00 0.02 0.00 0.01 0.00 0.01 0.06 0.04 39 1 -0.04 -0.00 -0.02 0.05 -0.03 0.00 0.03 -0.13 -0.08 40 1 -0.03 0.01 -0.03 -0.02 0.00 0.02 -0.22 0.04 -0.08 41 1 0.08 -0.02 -0.00 0.03 -0.05 0.01 0.20 -0.16 0.02 42 6 0.03 -0.01 -0.03 0.01 0.02 -0.03 0.04 0.03 0.02 43 1 -0.03 0.14 0.04 0.00 0.13 0.06 -0.08 0.13 -0.04 44 1 -0.06 -0.11 0.01 -0.03 -0.12 0.01 -0.11 0.15 0.02 45 1 -0.03 -0.10 0.04 -0.02 0.03 0.08 -0.01 -0.11 -0.02 46 6 -0.03 -0.00 0.00 0.00 0.03 -0.01 -0.01 0.03 0.03 47 1 0.06 0.00 0.12 -0.02 -0.04 -0.13 0.04 -0.02 0.03 48 1 -0.00 0.01 -0.16 -0.02 -0.07 -0.02 -0.01 -0.05 -0.02 49 1 0.06 0.02 -0.01 -0.01 -0.03 0.11 0.04 -0.02 0.16 50 6 0.01 0.01 0.00 0.02 -0.03 0.06 0.02 -0.02 -0.04 51 6 -0.01 0.01 0.01 -0.01 -0.00 -0.04 -0.00 0.01 0.01 52 1 0.03 -0.02 0.00 -0.12 0.09 -0.01 0.01 -0.04 -0.01 53 1 0.01 -0.02 -0.03 -0.04 0.03 0.06 0.03 -0.02 -0.03 54 1 -0.05 0.02 -0.03 0.06 -0.06 0.07 -0.07 0.02 -0.03 55 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 56 1 0.02 0.03 0.00 0.06 0.04 0.00 0.00 -0.05 -0.01 57 1 -0.03 -0.04 0.02 0.05 0.00 0.02 0.06 0.05 -0.02 58 1 -0.01 -0.00 0.02 -0.02 -0.01 0.03 -0.02 -0.04 -0.03 59 6 0.01 -0.00 -0.00 -0.02 0.01 -0.03 -0.00 -0.00 0.02 60 1 -0.00 -0.00 -0.00 0.06 -0.10 -0.10 -0.01 0.05 0.04 61 1 0.00 -0.02 -0.02 -0.01 0.02 0.12 0.01 0.03 -0.01 62 1 -0.01 0.01 0.01 0.06 -0.05 0.03 -0.01 -0.00 -0.02 63 6 -0.02 -0.01 0.01 0.01 -0.04 -0.06 -0.02 0.04 -0.02 64 6 0.02 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.02 0.01 65 1 -0.05 -0.02 -0.01 0.07 0.02 0.00 -0.01 0.02 -0.03 66 1 0.03 0.03 0.03 0.04 0.01 -0.03 0.07 0.04 0.01 67 1 0.03 0.04 0.02 -0.01 -0.03 -0.01 -0.06 0.01 -0.01 68 6 0.00 0.02 -0.00 -0.02 0.03 0.02 0.01 -0.01 0.01 69 1 -0.02 -0.03 0.04 -0.03 -0.08 0.12 -0.03 0.02 -0.02 70 1 0.01 -0.02 -0.02 0.02 -0.08 0.00 0.00 0.04 -0.03 71 1 0.03 0.01 -0.06 0.02 -0.01 -0.11 -0.04 -0.03 0.06 72 6 -0.01 -0.01 0.00 -0.02 0.01 0.03 0.00 -0.01 -0.00 73 1 0.01 0.00 -0.00 -0.06 0.13 -0.05 0.03 -0.03 0.01 74 1 0.04 -0.02 0.01 0.06 -0.10 -0.03 0.02 -0.01 0.01 75 1 -0.02 0.03 -0.01 0.00 0.03 -0.08 -0.00 0.00 0.01 76 6 -0.00 -0.00 -0.00 -0.03 0.06 -0.01 0.01 -0.03 0.07 77 6 0.00 -0.00 0.00 0.01 -0.03 0.02 0.00 0.01 -0.03 78 1 -0.00 -0.01 -0.01 -0.01 -0.12 -0.13 -0.02 0.04 0.07 79 1 -0.00 0.01 0.00 -0.02 0.05 -0.07 0.01 -0.03 0.06 80 1 -0.01 0.01 0.00 -0.04 0.11 0.02 0.01 -0.10 -0.04 81 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.03 82 1 -0.01 -0.00 0.01 0.05 0.03 -0.01 -0.04 -0.00 0.06 83 1 0.01 0.00 -0.00 0.01 0.04 0.01 0.12 0.02 -0.01 84 1 -0.00 -0.00 0.01 -0.03 0.01 -0.02 -0.02 -0.05 0.06 85 6 -0.00 0.00 0.00 0.01 -0.04 -0.00 -0.02 0.02 -0.02 86 1 0.00 0.00 -0.01 0.02 -0.02 0.17 0.01 0.03 -0.10 87 1 0.00 -0.00 0.00 -0.05 0.08 -0.09 0.04 -0.01 -0.02 88 1 0.00 -0.01 0.00 -0.01 0.07 0.06 0.01 -0.03 0.01 133 134 135 A A A Frequencies -- 1193.6187 1196.4175 1200.3808 Red. masses -- 2.3618 2.3080 2.1518 Frc consts -- 1.9825 1.9465 1.8268 IR Inten -- 13.1583 218.1778 53.9759 Atom AN X Y Z X Y Z X Y Z 1 22 -0.00 -0.00 0.00 0.00 -0.01 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 15 0.01 -0.00 0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.01 8 15 -0.01 -0.00 -0.00 -0.02 -0.02 0.00 -0.01 0.01 0.00 9 7 -0.02 0.01 0.00 -0.09 0.05 0.00 -0.03 0.02 0.00 10 7 0.02 0.01 -0.00 0.08 0.05 -0.00 0.03 0.01 -0.00 11 6 -0.02 -0.03 0.02 0.04 0.07 0.08 0.02 0.03 0.12 12 6 0.01 0.01 -0.00 -0.01 -0.01 -0.04 -0.01 0.00 -0.05 13 1 -0.01 0.00 0.00 -0.06 -0.17 -0.05 -0.07 -0.18 -0.05 14 1 -0.01 -0.01 0.01 -0.02 -0.00 0.08 -0.02 0.00 0.11 15 1 0.01 0.05 0.03 0.05 -0.01 0.08 0.07 0.02 0.11 16 6 0.01 0.01 -0.01 -0.02 -0.03 -0.03 -0.01 -0.01 -0.05 17 1 -0.05 -0.01 0.01 -0.04 0.12 -0.02 -0.11 0.12 -0.01 18 1 0.04 -0.06 0.01 0.03 0.08 0.07 0.09 0.01 0.10 19 1 -0.06 0.03 0.02 0.10 -0.08 0.08 0.04 -0.05 0.12 20 6 0.00 0.01 -0.01 -0.02 -0.03 -0.03 -0.02 -0.01 -0.05 21 1 0.04 -0.01 -0.03 0.09 0.09 -0.06 0.13 0.07 -0.09 22 1 0.05 -0.01 -0.01 -0.09 -0.03 0.15 -0.02 -0.05 0.15 23 1 -0.02 -0.00 0.03 0.08 0.07 0.05 0.04 0.06 0.10 24 6 -0.01 -0.00 -0.05 -0.06 -0.08 0.01 0.03 0.05 0.02 25 6 0.01 -0.00 0.01 0.02 0.04 0.01 -0.01 -0.02 -0.01 26 1 -0.01 0.02 -0.01 0.09 0.10 -0.14 -0.04 -0.05 0.06 27 1 -0.02 -0.01 -0.03 -0.05 -0.04 -0.05 0.04 0.04 0.03 28 1 -0.04 -0.04 0.03 -0.01 -0.09 -0.02 0.01 0.06 0.01 29 6 -0.00 0.01 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.00 30 1 0.05 -0.02 0.02 0.05 -0.03 0.15 -0.03 0.01 -0.07 31 1 0.03 -0.04 0.02 -0.08 -0.07 -0.11 0.02 0.05 0.04 32 1 -0.02 -0.00 -0.03 -0.06 -0.08 0.04 0.05 0.04 0.00 33 6 0.01 -0.00 0.02 0.03 0.03 -0.01 -0.01 -0.02 -0.01 34 1 -0.04 0.03 -0.03 -0.09 0.04 0.06 0.06 -0.03 -0.03 35 1 0.06 -0.04 -0.04 -0.04 -0.09 0.02 -0.00 0.07 0.01 36 1 -0.07 0.02 -0.02 0.06 -0.11 -0.07 -0.00 0.05 0.04 37 6 0.01 0.04 0.03 0.01 0.02 -0.08 -0.00 0.02 -0.03 38 6 -0.00 -0.02 -0.01 0.00 -0.00 0.03 0.00 -0.00 0.01 39 1 -0.02 0.04 0.03 -0.08 0.00 -0.04 -0.03 -0.00 -0.02 40 1 0.07 -0.01 0.02 -0.00 0.01 -0.08 0.00 0.01 -0.03 41 1 -0.06 0.05 -0.01 0.11 0.01 -0.02 0.05 0.00 -0.01 42 6 -0.01 -0.01 -0.01 0.00 -0.01 0.03 0.00 -0.00 0.02 43 1 0.02 -0.05 0.01 -0.02 -0.08 -0.07 -0.01 -0.03 -0.04 44 1 0.04 -0.04 -0.01 0.00 0.14 -0.01 -0.00 0.07 -0.00 45 1 0.00 0.03 -0.00 0.02 -0.04 -0.08 0.01 -0.03 -0.04 46 6 0.00 -0.01 -0.01 -0.01 -0.02 0.03 -0.01 -0.01 0.01 47 1 -0.01 0.01 0.00 0.04 0.02 0.14 0.01 0.01 0.06 48 1 0.00 0.02 0.01 0.01 0.06 -0.02 0.01 0.03 -0.01 49 1 -0.01 0.01 -0.06 0.05 0.03 -0.04 0.02 0.01 -0.03 50 6 0.08 -0.10 -0.03 0.01 -0.02 0.06 0.01 0.02 0.07 51 6 -0.01 0.05 -0.00 0.00 0.01 -0.03 -0.00 -0.01 -0.03 52 1 -0.10 -0.05 -0.04 -0.09 0.05 -0.01 -0.06 0.08 0.01 53 1 0.08 -0.05 -0.00 -0.00 0.01 0.06 -0.04 0.04 0.07 54 1 -0.16 0.01 -0.02 0.02 -0.05 0.06 0.09 -0.05 0.06 55 6 -0.05 0.05 0.01 -0.01 0.00 -0.02 -0.00 -0.01 -0.03 56 1 0.11 -0.07 -0.02 0.07 0.06 0.00 0.03 0.07 0.01 57 1 0.21 0.10 0.01 0.01 -0.04 0.05 -0.05 -0.08 0.05 58 1 -0.11 -0.18 -0.03 -0.03 -0.02 0.06 -0.02 0.01 0.07 59 6 -0.03 0.01 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.03 60 1 0.03 0.06 0.04 0.03 -0.08 -0.07 0.02 -0.08 -0.08 61 1 0.00 0.10 0.10 -0.01 -0.01 0.07 -0.01 -0.02 0.07 62 1 0.04 -0.04 -0.01 0.03 -0.01 0.05 0.04 -0.03 0.04 63 6 -0.05 0.10 -0.10 0.02 -0.00 -0.03 0.05 -0.11 -0.10 64 6 0.01 -0.05 0.05 -0.01 0.00 0.01 -0.02 0.05 0.04 65 1 0.03 0.11 -0.10 0.03 0.02 -0.00 0.20 0.06 0.04 66 1 0.24 0.12 -0.03 0.00 -0.01 -0.03 -0.05 -0.09 -0.15 67 1 -0.22 -0.01 -0.07 -0.02 -0.03 -0.01 -0.01 -0.16 -0.06 68 6 0.03 -0.02 0.04 -0.01 0.01 0.01 -0.01 0.05 0.03 69 1 -0.13 -0.00 0.02 -0.01 -0.03 0.05 -0.04 -0.11 0.18 70 1 0.02 0.07 -0.10 0.01 -0.03 0.01 0.07 -0.13 -0.07 71 1 -0.12 -0.10 0.12 0.01 -0.00 -0.04 0.01 -0.04 -0.19 72 6 0.01 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.04 0.05 73 1 0.07 -0.02 0.01 -0.02 0.05 -0.02 -0.16 0.19 -0.07 74 1 0.10 -0.09 0.02 0.03 -0.05 -0.01 -0.00 -0.13 -0.09 75 1 -0.00 0.02 -0.03 0.00 0.01 -0.04 0.07 -0.05 -0.12 76 6 -0.00 0.05 0.18 -0.05 0.14 -0.06 0.05 -0.10 0.06 77 6 0.03 -0.02 -0.06 0.03 -0.05 0.04 -0.02 0.04 -0.03 78 1 -0.10 -0.07 0.05 -0.03 -0.19 -0.20 0.01 0.13 0.14 79 1 0.01 0.04 0.11 -0.03 0.13 -0.11 0.02 -0.11 0.08 80 1 -0.09 -0.18 -0.11 -0.11 0.18 0.03 0.07 -0.15 -0.03 81 6 -0.00 -0.03 -0.09 0.02 -0.06 0.02 -0.02 0.04 -0.03 82 1 0.05 0.08 0.17 0.17 0.08 -0.06 -0.13 -0.05 0.07 83 1 0.26 0.18 -0.00 -0.16 0.09 0.04 0.15 -0.06 -0.03 84 1 -0.23 -0.11 0.16 -0.15 0.07 -0.07 0.10 -0.06 0.07 85 6 -0.03 -0.01 -0.05 0.03 -0.06 0.01 -0.03 0.05 -0.01 86 1 0.05 0.06 -0.06 0.02 -0.06 0.27 -0.00 0.05 -0.18 87 1 0.03 0.09 -0.17 -0.12 0.11 -0.08 0.10 -0.07 0.04 88 1 0.00 0.03 0.07 -0.04 0.14 0.04 0.03 -0.11 -0.01 136 137 138 A A A Frequencies -- 1201.5650 1202.0174 1203.2923 Red. masses -- 2.1310 2.1695 2.1387 Frc consts -- 1.8127 1.8468 1.8245 IR Inten -- 22.5114 24.9151 17.7605 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 0.01 0.00 0.01 -0.00 0.01 -0.01 0.01 0.01 0.00 8 15 -0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 9 7 -0.01 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.01 -0.00 10 7 0.02 0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 11 6 -0.02 -0.01 -0.10 0.06 0.05 0.12 0.03 0.03 -0.01 12 6 0.00 -0.00 0.04 -0.02 -0.00 -0.06 -0.01 -0.01 -0.00 13 1 0.06 0.14 0.04 -0.06 -0.20 -0.07 0.02 -0.01 -0.01 14 1 0.02 -0.01 -0.10 -0.00 0.04 0.13 0.02 0.02 -0.01 15 1 -0.06 -0.02 -0.10 0.07 -0.04 0.11 -0.01 -0.05 -0.02 16 6 0.00 0.01 0.04 -0.02 -0.03 -0.05 -0.02 -0.02 0.01 17 1 0.10 -0.09 0.01 -0.10 0.17 -0.02 0.04 0.04 -0.01 18 1 -0.08 0.01 -0.08 0.08 0.07 0.11 -0.03 0.07 0.00 19 1 -0.01 0.03 -0.10 0.09 -0.09 0.13 0.07 -0.04 -0.01 20 6 0.01 0.01 0.04 -0.02 -0.02 -0.04 -0.00 -0.01 0.01 21 1 -0.11 -0.05 0.08 0.13 0.09 -0.09 -0.02 0.03 0.02 22 1 0.00 0.04 -0.11 -0.05 -0.05 0.18 -0.05 0.01 0.02 23 1 -0.03 -0.04 -0.09 0.05 0.07 0.11 0.02 0.01 -0.01 24 6 -0.08 -0.09 -0.03 0.02 0.04 -0.06 -0.09 -0.10 -0.09 25 6 0.03 0.04 0.02 -0.00 -0.02 0.01 0.03 0.04 0.04 26 1 0.08 0.11 -0.14 -0.04 -0.01 0.02 0.08 0.14 -0.18 27 1 -0.07 -0.05 -0.07 0.00 0.01 -0.01 -0.09 -0.07 -0.10 28 1 -0.04 -0.13 -0.00 -0.03 -0.00 0.04 -0.09 -0.19 0.03 29 6 0.03 0.04 0.00 -0.01 -0.01 0.02 0.03 0.06 0.03 30 1 0.08 -0.03 0.17 0.02 0.00 -0.05 0.16 -0.06 0.20 31 1 -0.06 -0.09 -0.10 0.07 -0.00 0.07 -0.02 -0.15 -0.07 32 1 -0.08 -0.09 0.02 0.01 0.03 -0.04 -0.11 -0.09 -0.03 33 6 0.03 0.03 0.01 -0.01 -0.01 0.03 0.04 0.04 0.04 34 1 -0.12 0.06 0.04 0.01 0.02 -0.07 -0.17 0.11 -0.00 35 1 0.01 -0.14 -0.01 0.09 0.00 -0.05 0.09 -0.20 -0.06 36 1 0.01 -0.11 -0.09 -0.10 0.06 0.01 -0.08 -0.09 -0.12 37 6 0.02 0.02 -0.01 -0.08 -0.09 0.07 -0.06 -0.07 0.10 38 6 -0.01 -0.01 0.00 0.03 0.04 -0.03 0.02 0.03 -0.05 39 1 -0.04 0.03 0.01 0.19 -0.08 0.02 0.18 -0.05 0.04 40 1 0.04 -0.00 -0.01 -0.12 -0.01 0.10 -0.09 -0.02 0.12 41 1 -0.00 0.04 -0.01 -0.08 -0.11 0.05 -0.14 -0.07 0.05 42 6 -0.01 -0.01 0.00 0.04 0.03 -0.03 0.02 0.02 -0.04 43 1 0.01 -0.04 0.00 -0.02 0.19 0.05 0.01 0.17 0.08 44 1 0.03 0.01 -0.01 -0.10 -0.10 0.02 -0.07 -0.16 0.02 45 1 0.01 0.03 -0.02 -0.05 -0.07 0.11 -0.05 -0.03 0.13 46 6 -0.01 -0.01 0.00 0.03 0.04 -0.02 0.03 0.04 -0.03 47 1 0.01 0.01 0.04 -0.06 -0.03 -0.20 -0.07 -0.02 -0.21 48 1 0.00 0.02 -0.02 -0.02 -0.11 0.09 -0.02 -0.11 0.08 49 1 0.02 0.01 -0.02 -0.10 -0.05 0.10 -0.10 -0.06 0.09 50 6 0.02 -0.02 0.17 0.01 -0.02 0.08 -0.01 0.01 -0.08 51 6 0.00 0.00 -0.07 0.00 0.01 -0.03 -0.00 -0.01 0.03 52 1 -0.20 0.13 -0.02 -0.10 0.05 -0.02 0.10 -0.06 0.01 53 1 -0.01 0.03 0.17 0.01 0.00 0.08 -0.01 -0.00 -0.08 54 1 0.09 -0.13 0.15 0.02 -0.06 0.07 -0.03 0.06 -0.07 55 6 -0.01 0.00 -0.07 -0.01 0.01 -0.03 0.01 -0.00 0.03 56 1 0.15 0.17 0.01 0.08 0.07 -0.00 -0.08 -0.07 -0.00 57 1 -0.03 -0.14 0.13 0.01 -0.06 0.07 -0.00 0.06 -0.07 58 1 -0.08 -0.03 0.16 -0.05 -0.03 0.08 0.04 0.03 -0.08 59 6 -0.01 0.03 -0.07 -0.01 0.01 -0.03 0.01 -0.01 0.03 60 1 0.05 -0.19 -0.18 0.03 -0.09 -0.08 -0.03 0.09 0.08 61 1 -0.03 -0.06 0.17 -0.02 -0.03 0.08 0.02 0.02 -0.08 62 1 0.08 -0.03 0.14 0.04 -0.01 0.07 -0.04 0.02 -0.06 63 6 -0.01 0.04 0.00 -0.05 0.10 0.07 0.05 -0.08 -0.05 64 6 0.01 -0.02 0.00 0.02 -0.04 -0.03 -0.02 0.03 0.02 65 1 -0.05 0.01 -0.03 -0.16 -0.03 -0.05 0.12 0.02 0.04 66 1 0.06 0.04 0.02 0.07 0.09 0.12 -0.06 -0.07 -0.09 67 1 -0.04 0.03 0.00 -0.01 0.13 0.05 0.01 -0.10 -0.04 68 6 0.01 -0.01 0.00 0.02 -0.04 -0.02 -0.02 0.03 0.02 69 1 -0.02 0.02 -0.03 0.01 0.09 -0.15 0.00 -0.08 0.12 70 1 -0.01 0.04 0.00 -0.05 0.12 0.03 0.03 -0.10 -0.02 71 1 -0.02 -0.01 0.05 -0.03 0.02 0.17 0.04 -0.00 -0.14 72 6 0.00 -0.02 -0.01 0.01 -0.04 -0.04 -0.01 0.03 0.04 73 1 0.04 -0.03 0.00 0.13 -0.15 0.05 -0.10 0.13 -0.04 74 1 0.02 0.01 0.03 -0.00 0.10 0.08 0.01 -0.09 -0.06 75 1 -0.02 0.02 0.02 -0.05 0.04 0.10 0.04 -0.02 -0.08 76 6 0.05 -0.09 -0.00 0.01 -0.01 -0.02 -0.00 -0.02 0.01 77 6 -0.03 0.03 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 78 1 0.04 0.12 0.09 0.02 0.02 0.00 -0.01 0.02 0.03 79 1 0.01 -0.10 0.02 -0.00 -0.02 -0.01 0.00 -0.01 0.03 80 1 0.08 -0.06 0.01 0.02 0.01 0.02 0.00 -0.03 -0.01 81 6 -0.02 0.04 0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 82 1 -0.12 -0.06 0.00 -0.03 -0.02 -0.02 -0.01 -0.00 0.01 83 1 0.04 -0.10 -0.02 -0.02 -0.03 -0.00 0.03 0.00 -0.00 84 1 0.13 -0.02 0.01 0.04 0.01 -0.02 0.01 -0.01 0.01 85 6 -0.02 0.03 0.01 0.00 0.00 0.01 -0.00 0.01 -0.00 86 1 -0.01 0.02 -0.15 -0.00 -0.00 -0.03 -0.00 0.01 -0.02 87 1 0.07 -0.07 0.07 0.01 -0.01 0.02 0.01 -0.02 0.01 88 1 0.02 -0.09 -0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.01 139 140 141 A A A Frequencies -- 1206.0312 1206.4480 1207.5362 Red. masses -- 2.5234 2.5139 2.5166 Frc consts -- 2.1625 2.1559 2.1620 IR Inten -- 0.6945 0.2726 0.4592 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.01 8 15 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.12 0.08 -0.08 -0.12 -0.09 0.06 0.02 0.10 0.00 12 6 -0.05 -0.01 0.02 0.05 0.02 -0.01 -0.01 -0.03 -0.02 13 1 0.10 0.00 -0.01 -0.09 0.02 0.02 -0.00 -0.02 -0.02 14 1 0.07 0.08 -0.06 -0.06 -0.06 0.04 -0.03 -0.05 -0.01 15 1 -0.05 -0.21 -0.12 0.04 0.19 0.09 -0.00 -0.01 0.01 16 6 -0.05 -0.04 0.03 0.05 0.04 -0.02 -0.01 -0.03 0.01 17 1 0.14 0.09 -0.04 -0.12 -0.10 0.04 0.08 0.02 -0.02 18 1 -0.14 0.21 -0.03 0.12 -0.21 0.01 -0.02 0.08 0.02 19 1 0.16 -0.09 -0.07 -0.17 0.10 0.05 0.12 -0.08 0.00 20 6 -0.02 -0.03 0.04 0.02 0.03 -0.03 -0.00 -0.04 -0.00 21 1 -0.10 0.02 0.07 0.08 -0.04 -0.06 -0.02 0.09 0.01 22 1 -0.10 0.02 0.02 0.12 -0.01 -0.05 -0.15 0.01 0.10 23 1 -0.00 -0.01 -0.03 -0.02 -0.01 0.02 0.10 0.06 -0.03 24 6 0.01 0.06 -0.12 -0.04 -0.06 0.09 0.06 -0.08 0.13 25 6 -0.00 -0.03 0.03 0.01 0.03 -0.01 -0.04 0.03 -0.04 26 1 -0.07 -0.00 0.02 0.07 0.03 -0.05 0.11 -0.05 0.01 27 1 -0.00 0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.05 0.13 28 1 -0.08 -0.04 0.08 0.04 -0.00 -0.05 0.18 0.11 -0.15 29 6 -0.01 -0.01 0.04 0.02 0.01 -0.03 -0.02 -0.00 -0.04 30 1 0.05 -0.01 -0.05 -0.03 0.01 0.08 -0.05 0.01 -0.04 31 1 0.11 -0.01 0.12 -0.11 -0.01 -0.12 -0.06 0.02 -0.05 32 1 0.02 0.05 -0.05 -0.03 -0.06 0.06 -0.02 -0.00 -0.02 33 6 -0.00 -0.03 0.05 0.01 0.02 -0.04 -0.01 0.04 -0.06 34 1 -0.00 0.04 -0.12 -0.01 -0.02 0.09 -0.04 -0.04 0.17 35 1 0.16 -0.01 -0.09 -0.11 -0.02 0.06 -0.22 0.05 0.12 36 1 -0.16 0.10 0.01 0.13 -0.10 -0.02 0.18 -0.08 0.01 37 6 -0.02 0.07 -0.04 0.01 -0.10 0.01 0.02 0.14 0.19 38 6 0.00 -0.02 0.01 -0.00 0.04 0.00 -0.01 -0.07 -0.08 39 1 -0.02 0.03 0.02 0.01 -0.06 -0.05 0.08 0.17 0.17 40 1 0.08 -0.00 -0.02 -0.14 0.02 -0.01 0.26 -0.06 0.19 41 1 0.04 0.05 -0.02 0.01 -0.08 0.03 -0.31 0.17 -0.01 42 6 0.00 -0.02 0.03 0.01 0.03 -0.02 -0.03 -0.04 -0.05 43 1 -0.02 -0.08 -0.05 0.00 0.10 0.04 0.10 -0.07 0.09 44 1 0.00 0.10 -0.01 -0.02 -0.05 0.01 0.10 -0.28 -0.01 45 1 0.03 -0.04 -0.08 -0.02 0.02 0.07 -0.02 0.08 0.07 46 6 0.00 -0.03 0.02 -0.01 0.04 -0.00 0.02 -0.03 -0.06 47 1 -0.01 0.03 0.08 0.02 -0.04 -0.08 -0.10 0.06 -0.07 48 1 0.02 0.08 0.03 -0.02 -0.09 -0.04 0.01 0.05 0.05 49 1 -0.00 0.03 -0.12 0.02 -0.03 0.16 -0.11 0.00 -0.22 50 6 0.05 0.01 0.02 0.04 0.02 0.04 0.00 0.00 0.02 51 6 -0.01 -0.00 -0.02 -0.01 -0.01 -0.02 0.00 -0.00 -0.01 52 1 -0.02 0.04 0.00 -0.04 0.06 0.00 -0.01 0.02 -0.00 53 1 -0.05 0.03 0.02 -0.05 0.04 0.04 -0.01 0.01 0.02 54 1 0.04 -0.01 0.02 0.07 -0.03 0.04 0.01 -0.02 0.02 55 6 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 56 1 0.01 -0.04 -0.01 0.01 -0.02 -0.01 0.01 0.01 -0.00 57 1 0.01 -0.01 0.02 -0.01 -0.04 0.03 -0.01 -0.02 0.01 58 1 -0.04 -0.05 0.01 -0.03 -0.03 0.03 -0.00 -0.00 0.01 59 6 -0.02 -0.00 -0.01 -0.02 -0.00 -0.02 -0.00 0.00 -0.01 60 1 0.04 -0.00 -0.02 0.04 -0.03 -0.04 0.00 -0.02 -0.02 61 1 0.00 0.06 0.08 -0.00 0.04 0.08 -0.00 -0.00 0.02 62 1 0.05 -0.05 -0.02 0.05 -0.05 -0.00 0.01 -0.01 0.01 63 6 0.00 -0.11 0.13 -0.00 -0.10 0.14 -0.00 -0.02 0.03 64 6 -0.00 0.05 -0.06 -0.00 0.05 -0.06 0.00 0.01 -0.01 65 1 0.01 -0.12 0.13 0.00 -0.13 0.13 -0.00 -0.02 0.02 66 1 -0.21 -0.09 0.05 -0.21 -0.08 0.05 -0.03 -0.01 0.01 67 1 0.25 0.02 0.08 0.25 0.03 0.08 0.05 0.01 0.02 68 6 -0.01 0.01 -0.05 -0.01 0.01 -0.05 -0.00 0.00 -0.01 69 1 0.10 0.03 -0.06 0.10 0.03 -0.07 0.02 0.01 -0.02 70 1 -0.01 -0.01 0.04 -0.02 -0.00 0.04 -0.00 0.00 0.01 71 1 0.09 0.08 -0.07 0.09 0.08 -0.06 0.01 0.01 -0.01 72 6 0.01 0.04 -0.03 0.02 0.04 -0.04 0.00 0.01 -0.01 73 1 -0.06 -0.06 0.03 -0.06 -0.07 0.03 -0.01 -0.02 0.01 74 1 -0.16 0.16 -0.02 -0.17 0.17 -0.01 -0.03 0.03 -0.00 75 1 0.00 -0.04 0.09 0.00 -0.05 0.09 0.00 -0.01 0.02 76 6 -0.01 0.04 0.11 -0.01 0.04 0.12 0.00 0.01 0.02 77 6 0.02 -0.01 -0.03 0.02 -0.01 -0.04 0.00 -0.00 -0.01 78 1 -0.06 -0.04 0.02 -0.06 -0.04 0.02 -0.01 -0.01 0.00 79 1 0.01 0.02 0.06 0.01 0.01 0.06 0.00 -0.00 0.01 80 1 -0.06 -0.10 -0.07 -0.06 -0.11 -0.07 -0.01 -0.02 -0.01 81 6 0.00 -0.02 -0.05 0.00 -0.02 -0.05 -0.00 -0.00 -0.01 82 1 0.05 0.06 0.09 0.04 0.06 0.11 0.00 0.01 0.02 83 1 0.12 0.10 -0.00 0.14 0.11 -0.00 0.02 0.02 -0.00 84 1 -0.13 -0.06 0.08 -0.14 -0.07 0.10 -0.03 -0.01 0.02 85 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.04 -0.00 -0.00 -0.01 86 1 0.03 0.03 0.02 0.04 0.04 0.02 0.01 0.01 0.00 87 1 -0.00 0.05 -0.10 0.00 0.06 -0.11 0.00 0.01 -0.02 88 1 -0.01 0.04 0.01 -0.01 0.04 0.03 -0.00 0.01 0.01 142 143 144 A A A Frequencies -- 1208.4696 1216.5435 1222.8533 Red. masses -- 2.5434 2.3145 2.6791 Frc consts -- 2.1884 2.0182 2.3604 IR Inten -- 2.5078 335.4168 3.9272 Atom AN X Y Z X Y Z X Y Z 1 22 -0.00 -0.00 -0.00 -0.01 -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 15 -0.00 0.00 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.00 8 15 -0.01 0.01 0.00 -0.03 -0.02 0.00 -0.01 0.01 0.00 9 7 0.00 -0.00 0.00 0.07 -0.05 -0.00 -0.00 0.00 -0.00 10 7 0.01 0.00 -0.00 0.09 0.05 -0.00 -0.00 0.00 -0.00 11 6 -0.01 -0.00 0.02 0.02 0.01 0.09 0.00 -0.06 -0.00 12 6 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.00 0.02 0.01 13 1 -0.02 -0.02 -0.01 -0.05 -0.13 -0.04 0.01 0.01 0.00 14 1 -0.01 -0.01 0.02 -0.01 0.01 0.10 0.03 0.05 0.02 15 1 0.01 0.02 0.02 0.05 0.02 0.10 0.01 -0.01 0.00 16 6 0.00 0.00 -0.01 -0.00 -0.01 -0.04 0.00 0.02 -0.01 17 1 -0.02 0.00 0.00 -0.10 0.09 -0.00 -0.04 -0.02 0.01 18 1 0.02 -0.02 0.01 0.08 0.00 0.08 0.00 -0.03 -0.01 19 1 -0.01 0.00 0.02 0.02 -0.04 0.10 -0.06 0.04 0.00 20 6 -0.00 -0.00 -0.01 -0.02 -0.01 -0.04 -0.00 0.02 0.00 21 1 0.02 0.01 -0.02 0.10 0.05 -0.07 0.01 -0.06 -0.00 22 1 0.01 -0.01 0.02 -0.01 -0.04 0.12 0.09 -0.01 -0.04 23 1 0.01 0.01 0.02 0.02 0.04 0.10 -0.05 -0.02 0.02 24 6 0.00 -0.01 0.01 -0.06 -0.07 -0.02 0.06 -0.05 0.00 25 6 -0.00 0.01 -0.00 0.02 0.03 0.02 -0.02 0.02 -0.00 26 1 0.00 0.00 0.00 0.06 0.08 -0.11 0.07 -0.03 0.01 27 1 -0.00 -0.01 0.01 -0.06 -0.05 -0.05 -0.03 -0.06 0.08 28 1 0.01 0.00 -0.01 -0.04 -0.10 0.00 0.06 0.00 -0.07 29 6 -0.00 0.00 -0.00 0.02 0.04 0.00 -0.02 0.01 0.00 30 1 0.00 -0.00 0.01 0.06 -0.02 0.13 0.05 -0.01 -0.03 31 1 -0.01 -0.00 -0.01 -0.05 -0.08 -0.08 0.03 -0.04 0.01 32 1 -0.01 -0.01 -0.00 -0.07 -0.07 0.00 -0.04 0.01 -0.09 33 6 -0.00 0.01 -0.01 0.03 0.03 0.01 -0.01 0.03 -0.00 34 1 -0.01 -0.00 0.02 -0.09 0.05 0.03 -0.06 0.02 0.05 35 1 -0.02 -0.00 0.01 0.01 -0.11 -0.01 -0.05 -0.01 0.03 36 1 0.02 -0.01 -0.00 0.01 -0.09 -0.07 0.00 -0.02 -0.01 37 6 0.01 0.01 -0.01 0.06 0.07 -0.06 -0.13 0.05 -0.04 38 6 -0.00 -0.00 0.00 -0.02 -0.03 0.03 0.04 -0.00 -0.00 39 1 -0.02 0.01 -0.00 -0.14 0.07 -0.01 0.10 -0.04 0.01 40 1 0.01 0.00 -0.01 0.11 0.00 -0.08 0.04 -0.01 0.03 41 1 0.01 0.01 -0.01 0.08 0.10 -0.04 0.04 -0.04 0.01 42 6 -0.00 -0.00 0.00 -0.03 -0.02 0.03 0.05 -0.02 0.02 43 1 0.00 -0.02 -0.01 0.01 -0.15 -0.05 -0.08 0.03 -0.09 44 1 0.01 0.01 -0.00 0.08 0.10 -0.02 -0.13 0.11 0.01 45 1 0.01 0.01 -0.01 0.04 0.06 -0.10 0.00 -0.18 -0.04 46 6 -0.00 -0.00 0.00 -0.03 -0.03 0.02 0.05 -0.03 0.01 47 1 0.01 0.00 0.02 0.05 0.02 0.16 -0.08 0.07 0.02 48 1 0.00 0.01 -0.01 0.02 0.09 -0.08 0.03 0.05 0.19 49 1 0.01 0.01 -0.01 0.07 0.05 -0.10 -0.10 -0.01 -0.10 50 6 0.18 -0.17 -0.06 -0.06 0.03 -0.09 -0.03 -0.13 -0.03 51 6 -0.04 0.07 0.00 0.01 -0.01 0.05 0.02 0.05 0.01 52 1 -0.13 -0.07 -0.06 0.14 -0.09 0.02 -0.07 -0.11 -0.05 53 1 0.07 -0.05 -0.03 0.00 -0.01 -0.11 0.12 -0.07 -0.00 54 1 -0.26 0.04 -0.05 -0.03 0.07 -0.09 -0.19 -0.00 -0.02 55 6 -0.08 0.07 0.03 0.03 -0.01 0.04 -0.00 0.05 -0.00 56 1 0.18 -0.18 -0.05 -0.12 -0.06 0.00 0.11 -0.01 -0.02 57 1 0.31 0.16 0.02 -0.03 0.07 -0.09 0.13 0.06 0.02 58 1 -0.18 -0.31 -0.08 0.09 0.08 -0.09 -0.03 -0.04 -0.01 59 6 -0.07 0.03 0.03 0.02 -0.02 0.04 0.02 0.03 0.02 60 1 0.11 0.06 0.02 -0.07 0.10 0.11 -0.04 -0.02 0.00 61 1 -0.00 0.20 0.21 0.02 -0.02 -0.15 -0.02 -0.05 0.02 62 1 0.09 -0.08 -0.00 -0.07 0.05 -0.07 -0.03 0.07 0.10 63 6 0.07 -0.04 0.06 -0.02 0.05 0.08 -0.05 -0.07 0.02 64 6 -0.02 0.01 -0.03 0.01 -0.02 -0.03 0.01 0.03 -0.00 65 1 -0.06 -0.06 0.04 -0.13 -0.06 -0.00 0.08 -0.02 0.05 66 1 -0.11 -0.05 0.01 -0.00 0.04 0.11 -0.04 -0.03 -0.01 67 1 0.08 -0.00 0.02 0.05 0.10 0.05 0.08 -0.02 0.01 68 6 -0.03 0.01 -0.02 0.00 -0.03 -0.03 0.02 0.01 -0.00 69 1 0.09 -0.01 0.01 0.04 0.07 -0.11 -0.03 0.01 -0.01 70 1 -0.01 -0.07 0.08 -0.05 0.07 0.07 0.02 0.03 -0.09 71 1 0.09 0.07 -0.09 0.01 0.04 0.11 -0.01 -0.02 -0.04 72 6 -0.02 0.01 -0.00 0.01 -0.02 -0.04 0.02 0.02 -0.01 73 1 0.01 0.00 0.01 0.08 -0.11 0.04 -0.07 -0.04 0.02 74 1 0.01 0.01 0.01 -0.03 0.11 0.06 -0.10 0.05 -0.04 75 1 -0.03 0.06 -0.01 -0.05 0.04 0.08 0.04 -0.07 0.04 76 6 -0.08 -0.10 -0.09 0.05 -0.07 0.03 0.21 0.08 -0.06 77 6 0.01 0.04 0.01 -0.03 0.03 -0.02 -0.07 -0.03 0.03 78 1 -0.00 0.06 0.07 0.03 0.11 0.09 0.16 0.05 -0.12 79 1 0.01 0.03 0.06 0.02 -0.11 0.03 -0.03 -0.18 -0.22 80 1 0.02 -0.00 0.01 0.07 -0.10 -0.01 0.14 0.13 0.11 81 6 0.03 0.03 0.05 -0.02 0.04 -0.01 -0.07 0.01 0.01 82 1 0.04 -0.02 -0.15 -0.12 -0.05 0.04 -0.17 -0.08 0.04 83 1 -0.10 -0.10 -0.00 0.10 -0.07 -0.03 -0.04 -0.09 -0.01 84 1 0.18 0.09 -0.12 0.09 -0.04 0.05 -0.03 -0.05 0.05 85 6 0.04 0.04 0.03 -0.03 0.03 -0.00 -0.07 -0.04 0.01 86 1 -0.10 -0.07 -0.03 0.00 0.04 -0.14 0.14 0.12 -0.00 87 1 -0.04 -0.12 0.23 0.08 -0.06 0.04 0.14 0.04 -0.16 88 1 -0.01 -0.04 -0.18 0.03 -0.09 0.01 0.05 -0.08 0.30 145 146 147 A A A Frequencies -- 1223.2255 1224.9249 1225.8767 Red. masses -- 2.6774 2.7060 2.6820 Frc consts -- 2.3603 2.3922 2.3747 IR Inten -- 5.6109 3.4404 13.8234 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 8 15 -0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 9 7 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 10 7 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 11 6 -0.05 0.13 -0.00 0.17 -0.14 0.00 0.12 -0.09 -0.01 12 6 0.02 -0.04 -0.01 -0.07 0.05 0.01 -0.05 0.03 0.01 13 1 -0.06 0.01 0.01 0.17 -0.06 -0.04 0.13 -0.04 -0.03 14 1 -0.08 -0.13 -0.05 0.15 0.25 0.07 0.10 0.17 0.04 15 1 -0.02 0.08 -0.01 0.03 -0.23 -0.00 0.02 -0.17 -0.01 16 6 0.01 -0.04 0.02 -0.05 0.03 -0.03 -0.04 0.02 -0.02 17 1 0.09 -0.01 -0.01 -0.10 0.14 -0.02 -0.06 0.09 -0.01 18 1 0.00 0.02 0.01 -0.04 0.10 0.02 -0.04 0.08 0.01 19 1 0.10 -0.06 -0.02 -0.04 0.02 0.03 -0.02 0.02 0.01 20 6 0.02 -0.05 -0.01 -0.05 0.06 0.01 -0.04 0.04 0.01 21 1 -0.03 0.13 0.01 0.04 -0.16 -0.03 0.02 -0.11 -0.01 22 1 -0.17 0.03 0.07 0.19 -0.06 -0.01 0.13 -0.04 -0.01 23 1 0.12 0.06 -0.07 -0.21 -0.10 0.17 -0.14 -0.06 0.11 24 6 -0.04 0.06 -0.03 -0.12 0.03 0.07 -0.06 0.04 0.05 25 6 0.02 -0.02 0.01 0.05 -0.01 -0.01 0.03 -0.01 -0.01 26 1 -0.08 0.03 -0.00 -0.06 0.05 -0.03 -0.08 0.01 0.03 27 1 0.03 0.05 -0.06 0.07 0.11 -0.12 0.05 0.08 -0.07 28 1 -0.07 -0.01 0.08 -0.08 0.01 0.08 -0.04 0.03 0.05 29 6 0.01 -0.01 0.00 0.05 -0.01 -0.03 0.03 -0.01 -0.02 30 1 -0.03 0.01 0.01 -0.10 0.03 0.10 -0.08 0.02 0.04 31 1 0.01 0.03 0.02 -0.14 0.06 -0.11 -0.07 0.06 -0.05 32 1 0.05 0.00 0.07 0.04 -0.06 0.16 0.04 -0.02 0.10 33 6 0.01 -0.03 0.01 0.02 -0.02 -0.03 0.01 -0.02 -0.02 34 1 0.06 -0.01 -0.08 0.08 -0.06 0.02 0.08 -0.05 0.00 35 1 0.07 0.01 -0.04 -0.00 -0.01 0.00 0.00 0.03 0.00 36 1 -0.04 0.04 0.01 0.10 -0.04 0.01 0.06 -0.00 0.03 37 6 0.21 -0.10 0.04 0.04 0.01 0.05 0.06 -0.02 0.04 38 6 -0.07 0.01 0.01 -0.01 -0.01 -0.02 -0.02 -0.00 -0.01 39 1 -0.16 0.04 -0.04 0.00 0.04 0.04 -0.01 0.03 0.02 40 1 -0.09 0.02 -0.05 0.03 -0.01 0.03 -0.01 -0.00 0.01 41 1 -0.05 0.05 -0.01 -0.07 0.04 -0.01 -0.06 0.03 -0.00 42 6 -0.07 0.04 -0.04 -0.02 0.00 -0.02 -0.02 0.01 -0.02 43 1 0.13 -0.04 0.14 0.04 -0.01 0.04 0.05 -0.00 0.06 44 1 0.19 -0.15 -0.02 0.05 -0.08 -0.00 0.06 -0.09 -0.00 45 1 -0.00 0.28 0.07 -0.01 0.04 0.01 -0.01 0.07 0.02 46 6 -0.07 0.05 -0.01 -0.01 -0.00 -0.02 -0.02 0.01 -0.01 47 1 0.14 -0.13 -0.04 0.00 0.00 -0.00 0.02 -0.02 -0.02 48 1 -0.04 -0.10 -0.29 -0.00 -0.00 -0.05 -0.01 -0.03 -0.08 49 1 0.17 0.01 0.19 0.01 0.00 -0.02 0.03 -0.00 0.03 50 6 0.01 -0.07 -0.02 0.10 0.06 -0.01 -0.12 -0.11 0.02 51 6 0.00 0.03 0.01 -0.03 -0.02 -0.01 0.04 0.05 0.01 52 1 -0.04 -0.05 -0.02 0.03 0.07 0.03 -0.08 -0.11 -0.05 53 1 0.06 -0.04 -0.01 -0.12 0.07 -0.03 0.20 -0.13 0.04 54 1 -0.10 0.00 -0.01 0.08 0.03 -0.02 -0.15 -0.04 0.03 55 6 -0.01 0.03 -0.00 -0.03 -0.02 0.02 0.03 0.03 -0.03 56 1 0.06 -0.02 -0.01 -0.04 -0.09 -0.01 0.10 0.12 0.01 57 1 0.08 0.04 0.01 -0.01 0.00 -0.01 0.05 -0.00 0.03 58 1 -0.03 -0.04 -0.01 -0.04 -0.06 -0.03 0.02 0.05 0.05 59 6 0.00 0.02 0.01 -0.04 -0.02 0.00 0.05 0.03 -0.00 60 1 -0.00 -0.00 0.00 0.10 0.03 -0.00 -0.13 -0.06 -0.01 61 1 -0.01 -0.00 0.03 0.01 0.12 0.06 -0.02 -0.16 -0.05 62 1 -0.00 0.02 0.05 0.07 -0.10 -0.09 -0.08 0.14 0.15 63 6 -0.05 -0.05 0.00 -0.14 -0.04 -0.03 0.20 0.04 0.03 64 6 0.01 0.02 0.00 0.03 0.02 0.02 -0.05 -0.03 -0.03 65 1 0.07 0.00 0.03 0.10 0.05 0.01 -0.12 -0.06 -0.01 66 1 -0.01 -0.01 -0.02 0.06 0.02 -0.02 -0.10 -0.04 0.02 67 1 0.05 -0.02 0.01 0.04 -0.01 0.01 -0.06 -0.01 -0.02 68 6 0.02 0.01 0.00 0.05 0.00 0.01 -0.08 0.00 -0.01 69 1 -0.04 0.01 -0.00 -0.12 0.03 -0.03 0.17 -0.05 0.06 70 1 0.02 0.03 -0.08 0.05 0.08 -0.15 -0.06 -0.13 0.20 71 1 -0.03 -0.03 -0.02 -0.11 -0.09 0.04 0.15 0.12 -0.08 72 6 0.02 0.02 -0.00 0.05 0.02 0.00 -0.08 -0.02 0.00 73 1 -0.06 -0.03 0.01 -0.10 -0.05 0.02 0.11 0.09 -0.04 74 1 -0.07 0.03 -0.04 -0.13 0.03 -0.06 0.18 -0.05 0.08 75 1 0.04 -0.07 0.03 0.09 -0.17 0.05 -0.13 0.22 -0.08 76 6 0.13 0.05 -0.05 0.02 0.01 -0.05 0.03 0.03 0.05 77 6 -0.04 -0.02 0.02 -0.01 -0.01 0.02 -0.00 -0.01 -0.01 78 1 0.10 0.02 -0.08 0.03 0.00 -0.03 -0.00 -0.01 -0.01 79 1 -0.02 -0.10 -0.14 -0.01 0.00 -0.04 0.00 -0.03 -0.02 80 1 0.09 0.10 0.07 0.02 0.07 0.03 -0.00 -0.04 -0.02 81 6 -0.04 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.02 82 1 -0.10 -0.05 0.01 -0.01 -0.02 -0.04 -0.01 0.01 0.06 83 1 -0.04 -0.06 -0.00 -0.06 -0.04 0.00 0.05 0.04 -0.00 84 1 -0.02 -0.02 0.02 0.01 0.02 -0.03 -0.05 -0.03 0.04 85 6 -0.04 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.02 86 1 0.09 0.07 0.01 0.00 -0.00 0.01 0.04 0.03 0.02 87 1 0.08 0.03 -0.10 0.01 -0.00 0.01 0.01 0.03 -0.07 88 1 0.03 -0.04 0.19 0.01 -0.01 0.03 -0.00 0.02 0.04 148 149 150 A A A Frequencies -- 1231.7511 1233.0675 1246.0762 Red. masses -- 2.8327 2.8339 7.0649 Frc consts -- 2.5322 2.5387 6.4632 IR Inten -- 0.4690 5.7007 927.2137 Atom AN X Y Z X Y Z X Y Z 1 22 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 -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 15 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.11 0.06 0.01 8 15 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.10 0.06 -0.01 9 7 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.36 -0.22 -0.01 10 7 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.34 -0.20 0.01 11 6 -0.07 0.05 -0.00 0.08 -0.07 -0.00 -0.03 0.03 0.07 12 6 0.03 -0.02 -0.00 -0.03 0.02 0.00 0.01 -0.01 -0.04 13 1 -0.07 0.03 0.02 0.08 -0.04 -0.02 -0.08 -0.07 -0.02 14 1 -0.06 -0.10 -0.03 0.07 0.12 0.04 -0.03 -0.02 0.09 15 1 -0.02 0.08 -0.01 0.02 -0.10 0.01 0.04 0.07 0.09 16 6 0.02 -0.01 0.01 -0.03 0.02 -0.01 0.01 -0.01 -0.03 17 1 0.03 -0.04 0.01 -0.04 0.05 -0.01 -0.06 0.03 0.00 18 1 0.02 -0.05 -0.01 -0.03 0.06 0.00 0.09 -0.03 0.07 19 1 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.03 -0.04 0.10 20 6 0.02 -0.02 -0.00 -0.03 0.03 0.00 0.00 -0.01 -0.04 21 1 -0.02 0.06 0.01 0.02 -0.07 -0.01 0.04 0.08 -0.04 22 1 -0.07 0.03 -0.01 0.08 -0.03 0.00 -0.04 -0.02 0.10 23 1 0.06 0.02 -0.07 -0.08 -0.02 0.08 0.03 0.03 0.09 24 6 -0.12 0.08 0.04 0.19 -0.12 -0.05 -0.05 -0.05 -0.03 25 6 0.05 -0.03 -0.01 -0.08 0.04 0.01 0.02 0.03 0.02 26 1 -0.12 0.05 -0.01 0.19 -0.08 0.01 0.02 0.07 -0.07 27 1 0.07 0.13 -0.14 -0.11 -0.18 0.22 -0.06 -0.06 -0.04 28 1 -0.08 0.02 0.10 0.15 -0.02 -0.16 -0.05 -0.09 0.01 29 6 0.05 -0.02 -0.02 -0.07 0.03 0.02 0.02 0.03 0.01 30 1 -0.10 0.03 0.06 0.15 -0.05 -0.10 0.04 -0.01 0.09 31 1 -0.09 0.09 -0.05 0.13 -0.12 0.08 -0.05 -0.06 -0.07 32 1 0.08 -0.02 0.16 -0.11 0.04 -0.23 -0.08 -0.07 -0.04 33 6 0.02 -0.04 -0.02 -0.04 0.06 0.02 0.02 0.02 0.01 34 1 0.10 -0.05 -0.03 -0.14 0.07 0.05 -0.07 0.04 0.01 35 1 0.06 0.01 -0.03 -0.09 -0.00 0.05 0.02 -0.11 -0.02 36 1 0.05 0.00 0.02 -0.07 0.01 -0.02 -0.01 -0.08 -0.07 37 6 -0.08 0.05 0.01 0.10 -0.07 -0.01 0.00 0.08 -0.05 38 6 0.03 -0.01 -0.01 -0.03 0.01 0.02 -0.00 -0.03 0.02 39 1 0.06 -0.00 0.02 -0.07 -0.01 -0.03 -0.08 0.05 0.01 40 1 0.05 -0.02 0.04 -0.08 0.02 -0.05 0.12 -0.00 -0.06 41 1 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.09 0.07 -0.04 42 6 0.03 -0.02 0.00 -0.03 0.02 -0.00 -0.01 -0.03 0.03 43 1 -0.04 0.02 -0.04 0.05 -0.02 0.05 -0.04 -0.07 -0.06 44 1 -0.07 0.01 0.01 0.09 -0.02 -0.01 0.04 0.11 -0.01 45 1 -0.01 -0.10 -0.00 0.01 0.13 0.00 0.05 0.04 -0.10 46 6 0.03 -0.02 -0.00 -0.04 0.03 0.00 -0.01 -0.04 0.02 47 1 -0.07 0.06 0.00 0.09 -0.08 -0.01 -0.00 0.04 0.11 48 1 0.02 0.04 0.12 -0.02 -0.06 -0.15 0.03 0.09 -0.03 49 1 -0.07 -0.01 -0.07 0.09 0.01 0.10 0.02 0.04 -0.13 50 6 0.15 0.11 -0.01 0.11 0.10 0.00 0.03 -0.02 0.07 51 6 -0.05 -0.04 -0.00 -0.04 -0.04 -0.01 -0.01 0.01 -0.03 52 1 0.07 0.11 0.05 0.06 0.11 0.04 -0.06 0.06 -0.01 53 1 -0.18 0.10 -0.06 -0.16 0.10 -0.02 0.03 -0.01 0.10 54 1 0.14 0.06 -0.04 0.14 0.03 -0.01 0.03 -0.06 0.07 55 6 -0.04 -0.03 0.03 -0.03 -0.03 0.02 -0.01 0.01 -0.03 56 1 -0.08 -0.10 -0.00 -0.06 -0.07 0.00 0.07 0.04 -0.00 57 1 -0.04 -0.00 -0.03 -0.04 -0.02 -0.01 0.01 -0.07 0.07 58 1 -0.04 -0.08 -0.05 -0.03 -0.06 -0.02 -0.06 -0.05 0.07 59 6 -0.06 -0.04 0.00 -0.05 -0.03 -0.00 -0.01 0.01 -0.03 60 1 0.14 0.07 0.01 0.12 0.04 -0.00 0.04 -0.05 -0.06 61 1 0.02 0.16 0.05 0.02 0.13 0.05 -0.01 0.01 0.10 62 1 0.10 -0.16 -0.17 0.08 -0.13 -0.12 0.04 -0.02 0.08 63 6 0.14 0.08 0.01 0.09 0.05 -0.01 0.04 -0.02 -0.05 64 6 -0.03 -0.04 -0.01 -0.02 -0.02 -0.00 -0.02 0.01 0.02 65 1 -0.11 -0.02 -0.04 -0.06 -0.00 -0.03 0.06 0.04 -0.01 66 1 -0.02 0.00 0.02 -0.00 0.00 0.00 -0.01 -0.04 -0.08 67 1 -0.10 0.02 -0.02 -0.08 0.00 -0.02 -0.05 -0.08 -0.04 68 6 -0.05 -0.02 -0.00 -0.03 -0.01 0.00 -0.02 0.02 0.03 69 1 0.11 -0.02 0.01 0.06 -0.02 0.02 0.02 -0.03 0.07 70 1 -0.06 -0.05 0.16 -0.04 -0.04 0.09 0.03 -0.07 -0.06 71 1 0.08 0.08 0.02 0.06 0.05 0.00 0.02 -0.01 -0.09 72 6 -0.05 -0.03 0.00 -0.04 -0.02 0.00 -0.02 0.01 0.03 73 1 0.13 0.06 -0.03 0.09 0.05 -0.02 -0.02 0.08 -0.03 74 1 0.14 -0.04 0.08 0.10 -0.04 0.05 0.06 -0.09 -0.03 75 1 -0.10 0.18 -0.07 -0.06 0.11 -0.06 0.03 -0.02 -0.08 76 6 0.13 0.05 -0.02 0.07 0.04 -0.01 -0.02 0.08 -0.01 77 6 -0.04 -0.02 0.01 -0.02 -0.01 0.01 0.02 -0.04 0.01 78 1 0.08 0.04 -0.05 0.05 0.02 -0.03 0.01 -0.06 -0.07 79 1 -0.01 -0.12 -0.11 -0.01 -0.06 -0.06 -0.03 0.11 -0.02 80 1 0.09 0.05 0.05 0.05 0.04 0.03 -0.04 0.10 0.01 81 6 -0.05 -0.00 -0.00 -0.03 -0.00 0.00 0.01 -0.03 0.00 82 1 -0.09 -0.03 0.03 -0.04 -0.01 0.01 0.08 0.04 -0.01 83 1 -0.01 -0.04 -0.00 -0.01 -0.02 0.00 -0.08 0.07 0.02 84 1 -0.03 -0.04 0.05 -0.03 -0.02 0.03 -0.11 0.03 -0.02 85 6 -0.05 -0.02 0.00 -0.03 -0.02 0.00 0.01 -0.03 0.00 86 1 0.09 0.09 -0.01 0.06 0.05 0.00 0.03 -0.01 0.10 87 1 0.08 0.02 -0.09 0.04 0.01 -0.06 -0.04 0.07 -0.07 88 1 0.03 -0.04 0.19 0.01 -0.02 0.11 -0.03 0.09 -0.00 151 152 153 A A A Frequencies -- 1373.6571 1374.5161 1376.5988 Red. masses -- 1.2051 1.2062 1.2064 Frc consts -- 1.3398 1.3427 1.3469 IR Inten -- 0.8068 0.5786 1.4097 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 15 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 12 6 -0.02 -0.05 -0.02 0.00 0.01 0.00 -0.02 -0.05 -0.02 13 1 0.05 0.26 0.01 -0.01 -0.05 -0.00 0.08 0.24 0.00 14 1 0.16 0.15 0.14 -0.03 -0.03 -0.03 0.15 0.15 0.11 15 1 -0.01 0.18 0.13 0.00 -0.04 -0.03 -0.01 0.17 0.14 16 6 0.02 -0.03 0.01 -0.01 0.01 -0.00 -0.02 0.02 -0.00 17 1 -0.06 0.15 0.02 0.02 -0.04 -0.01 0.10 -0.09 -0.03 18 1 -0.05 0.12 -0.04 0.02 -0.04 0.02 0.05 -0.07 0.07 19 1 -0.13 0.04 -0.06 0.04 -0.01 0.02 0.11 -0.04 0.03 20 6 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.05 -0.01 0.04 21 1 0.09 0.03 -0.03 -0.00 -0.01 0.00 0.29 0.01 -0.10 22 1 0.04 -0.01 -0.08 0.00 -0.00 0.01 0.15 -0.05 -0.19 23 1 0.05 0.05 -0.07 0.00 0.00 0.00 0.13 0.14 -0.25 24 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 25 6 0.04 0.04 -0.05 -0.01 -0.01 0.01 -0.02 -0.02 0.03 26 1 -0.14 -0.10 0.28 0.02 0.03 -0.06 0.06 0.04 -0.12 27 1 -0.08 -0.26 0.14 0.01 0.05 -0.04 0.02 0.14 -0.12 28 1 -0.24 -0.15 0.08 0.06 0.03 -0.02 0.14 0.05 -0.06 29 6 -0.04 0.01 -0.05 0.01 -0.00 0.01 0.03 -0.01 0.04 30 1 0.16 -0.13 0.19 -0.05 0.04 -0.05 -0.15 0.11 -0.15 31 1 0.23 -0.01 0.12 -0.06 0.01 -0.03 -0.19 0.03 -0.09 32 1 0.11 0.07 0.29 -0.03 -0.02 -0.08 -0.09 -0.06 -0.24 33 6 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.02 -0.01 -0.00 34 1 -0.02 -0.01 0.05 -0.01 0.01 -0.01 -0.10 0.03 0.00 35 1 -0.03 -0.00 0.02 -0.00 0.01 0.00 -0.06 0.06 0.07 36 1 -0.00 0.03 0.01 -0.01 0.00 -0.00 -0.07 0.08 -0.01 37 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 38 6 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.01 0.01 39 1 -0.08 0.02 -0.05 0.01 -0.00 0.01 -0.15 0.05 -0.09 40 1 -0.08 -0.01 -0.03 0.02 0.00 0.01 -0.14 -0.02 -0.04 41 1 -0.08 0.03 0.04 0.02 -0.01 -0.01 -0.14 0.03 0.06 42 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 43 1 0.01 -0.06 -0.04 -0.00 0.01 0.01 0.01 -0.04 -0.03 44 1 -0.02 -0.05 0.02 0.00 0.01 -0.00 -0.01 -0.04 0.02 45 1 -0.02 -0.05 -0.01 0.00 0.01 0.00 -0.01 -0.04 -0.02 46 6 0.01 -0.00 0.03 -0.00 0.00 -0.01 0.01 0.00 0.05 47 1 -0.07 -0.06 -0.15 0.01 0.01 0.03 -0.11 -0.04 -0.17 48 1 0.03 0.01 -0.13 -0.01 -0.00 0.02 0.05 -0.03 -0.22 49 1 -0.03 0.06 -0.13 0.00 -0.01 0.02 -0.09 0.06 -0.16 50 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 51 6 -0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 52 1 0.04 -0.01 -0.00 0.09 -0.05 -0.02 0.02 -0.00 -0.00 53 1 0.01 -0.02 0.02 0.07 -0.07 0.03 0.02 -0.02 0.01 54 1 0.02 -0.01 0.02 0.06 -0.02 0.06 0.01 0.00 0.01 55 6 0.00 0.00 0.00 0.02 0.03 -0.00 -0.00 -0.00 0.00 56 1 -0.01 -0.02 -0.01 -0.07 -0.12 -0.05 0.01 0.01 0.00 57 1 -0.02 -0.01 0.01 -0.10 -0.06 0.07 0.01 0.00 -0.00 58 1 -0.01 -0.02 -0.00 -0.04 -0.12 0.00 0.00 0.01 -0.00 59 6 -0.00 0.01 0.01 -0.01 0.03 0.04 -0.00 0.00 0.00 60 1 0.01 -0.05 -0.03 0.05 -0.21 -0.11 0.00 -0.00 -0.00 61 1 -0.01 -0.03 -0.04 -0.05 -0.12 -0.17 -0.00 -0.01 -0.00 62 1 0.02 -0.02 -0.05 0.08 -0.07 -0.20 0.01 -0.00 -0.01 63 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 64 6 0.01 0.00 0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 65 1 -0.03 0.00 -0.01 -0.09 0.02 -0.03 0.03 0.00 0.00 66 1 -0.02 -0.02 -0.00 -0.05 -0.07 -0.02 0.02 0.02 0.00 67 1 -0.03 -0.00 -0.02 -0.08 0.01 -0.04 0.02 0.00 0.01 68 6 -0.00 -0.00 0.01 -0.02 -0.02 0.04 -0.00 -0.00 0.00 69 1 0.02 0.02 -0.02 0.10 0.15 -0.13 -0.00 -0.00 0.00 70 1 0.01 -0.00 -0.03 0.01 0.04 -0.22 -0.00 0.01 -0.01 71 1 0.01 -0.01 -0.02 0.13 0.01 -0.15 0.01 0.01 -0.00 72 6 0.01 -0.01 0.00 0.05 -0.06 0.01 -0.00 0.00 -0.00 73 1 -0.05 0.04 -0.04 -0.22 0.20 -0.17 0.02 -0.01 0.01 74 1 -0.05 0.04 0.01 -0.23 0.16 0.05 0.02 -0.01 -0.00 75 1 -0.02 0.07 0.01 -0.09 0.31 0.01 0.01 -0.02 -0.00 76 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 77 6 -0.00 -0.01 -0.00 -0.00 -0.02 -0.02 0.00 0.00 0.00 78 1 0.01 0.02 0.02 0.06 0.08 0.09 -0.01 -0.01 -0.02 79 1 -0.01 0.03 0.02 -0.04 0.12 0.08 0.01 -0.02 -0.02 80 1 0.01 0.03 0.01 0.03 0.11 0.02 -0.01 -0.02 -0.00 81 6 0.00 0.00 -0.00 0.02 0.00 -0.01 0.00 0.00 0.00 82 1 -0.01 -0.01 0.02 -0.05 -0.04 0.06 -0.01 -0.01 0.00 83 1 -0.02 0.00 -0.00 -0.08 0.00 -0.02 -0.01 -0.00 -0.00 84 1 -0.02 -0.00 0.01 -0.06 -0.01 0.05 -0.01 0.00 0.00 85 6 -0.00 0.01 -0.01 -0.00 0.02 -0.05 0.00 -0.00 0.01 86 1 -0.01 -0.01 0.06 -0.06 -0.03 0.24 0.01 0.00 -0.03 87 1 -0.00 -0.04 0.04 -0.01 -0.15 0.14 0.00 0.02 -0.02 88 1 0.03 -0.02 0.05 0.10 -0.09 0.17 -0.01 0.01 -0.02 154 155 156 A A A Frequencies -- 1377.2533 1378.8133 1379.0733 Red. masses -- 1.2071 1.2093 1.2084 Frc consts -- 1.3490 1.3545 1.3540 IR Inten -- 1.5765 1.1769 0.7588 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 15 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.00 0.00 0.00 -0.01 -0.04 -0.01 -0.01 -0.02 -0.01 13 1 0.00 -0.00 -0.00 0.03 0.15 0.01 0.02 0.10 0.00 14 1 0.00 0.00 -0.00 0.13 0.12 0.07 0.08 0.07 0.05 15 1 -0.00 0.00 -0.00 -0.02 0.14 0.08 -0.01 0.09 0.05 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.01 -0.01 -0.00 0.00 0.03 -0.00 0.00 0.01 -0.00 18 1 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 0.01 -0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 20 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.01 -0.00 0.01 21 1 0.01 -0.00 -0.00 0.12 0.01 -0.04 0.08 0.01 -0.03 22 1 0.01 -0.01 -0.01 0.08 -0.03 -0.08 0.03 -0.01 -0.05 23 1 0.01 0.01 -0.01 0.07 0.07 -0.10 0.03 0.03 -0.06 24 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.01 -0.01 0.01 26 1 0.02 0.00 -0.02 0.08 0.01 -0.08 0.05 0.01 -0.06 27 1 0.01 0.02 -0.01 0.03 0.12 -0.06 0.02 0.08 -0.04 28 1 0.02 0.01 -0.01 0.10 0.02 -0.05 0.06 0.02 -0.03 29 6 -0.00 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 -0.00 30 1 0.00 0.00 -0.00 0.08 -0.06 0.06 0.03 -0.02 0.02 31 1 -0.00 -0.00 -0.00 0.09 -0.02 0.04 0.02 -0.00 0.01 32 1 -0.00 0.00 -0.00 0.05 0.04 0.11 0.02 0.02 0.03 33 6 -0.00 0.00 0.00 -0.05 0.03 0.02 -0.02 0.01 0.01 34 1 0.02 -0.00 -0.01 0.27 -0.05 -0.07 0.12 -0.02 -0.03 35 1 0.01 -0.01 -0.01 0.13 -0.13 -0.16 0.06 -0.06 -0.07 36 1 0.01 -0.01 -0.00 0.14 -0.20 -0.01 0.06 -0.09 -0.00 37 6 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 38 6 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.02 -0.01 0.00 39 1 -0.00 0.00 -0.00 -0.07 0.06 -0.02 -0.05 0.04 -0.02 40 1 -0.00 -0.00 0.00 -0.08 -0.02 0.01 -0.06 -0.01 -0.00 41 1 -0.00 0.00 0.00 -0.07 0.03 0.02 -0.06 0.02 0.02 42 6 0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.00 -0.02 -0.00 43 1 -0.01 0.01 0.01 -0.09 0.20 0.07 -0.04 0.09 0.03 44 1 0.00 0.01 -0.00 -0.01 0.17 -0.06 -0.01 0.08 -0.03 45 1 0.01 0.01 0.00 0.08 0.21 0.04 0.04 0.10 0.02 46 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.06 -0.00 -0.00 -0.02 47 1 0.01 0.01 0.01 0.11 0.09 0.23 0.04 0.04 0.09 48 1 -0.00 0.00 0.02 -0.05 0.05 0.27 -0.02 0.02 0.10 49 1 0.00 -0.01 0.01 0.09 -0.09 0.21 0.03 -0.04 0.08 50 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 51 6 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.04 -0.02 0.01 52 1 0.17 -0.02 -0.01 0.11 -0.02 -0.01 -0.23 0.05 0.01 53 1 0.11 -0.12 0.08 0.07 -0.08 0.04 -0.15 0.16 -0.09 54 1 0.11 -0.01 0.08 0.07 -0.01 0.05 -0.16 0.02 -0.11 55 6 -0.03 -0.03 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 56 1 0.14 0.12 0.05 0.01 -0.01 -0.00 -0.04 0.00 -0.00 57 1 0.13 0.07 -0.07 0.01 0.00 0.01 -0.04 -0.01 0.00 58 1 0.05 0.14 -0.05 0.00 0.01 -0.01 -0.01 -0.03 0.02 59 6 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.04 -0.05 60 1 0.05 -0.06 -0.04 0.03 -0.11 -0.06 -0.06 0.23 0.12 61 1 -0.01 -0.02 -0.07 -0.04 -0.08 -0.09 0.08 0.16 0.19 62 1 0.03 -0.02 -0.04 0.07 -0.05 -0.11 -0.14 0.11 0.23 63 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 64 6 0.03 0.02 0.01 -0.02 -0.01 -0.01 0.03 0.01 0.01 65 1 -0.16 -0.03 0.02 0.10 0.01 0.00 -0.19 -0.01 -0.01 66 1 -0.11 -0.11 -0.01 0.05 0.06 0.02 -0.10 -0.12 -0.04 67 1 -0.11 -0.04 -0.10 0.06 0.02 0.05 -0.11 -0.04 -0.09 68 6 0.03 0.02 -0.05 -0.01 -0.00 0.01 0.01 0.00 -0.01 69 1 -0.18 -0.18 0.16 0.04 0.03 -0.02 -0.04 -0.02 0.01 70 1 -0.02 -0.04 0.30 0.01 -0.01 -0.05 -0.01 0.01 0.04 71 1 -0.17 -0.03 0.16 0.02 0.00 -0.02 -0.02 -0.01 0.02 72 6 -0.02 0.04 -0.01 -0.01 0.01 -0.00 0.02 -0.02 0.01 73 1 0.10 -0.11 0.09 0.04 -0.01 0.01 -0.10 0.05 -0.05 74 1 0.15 -0.09 -0.03 0.04 -0.01 0.01 -0.11 0.05 -0.00 75 1 0.05 -0.19 0.03 0.01 -0.05 0.00 -0.04 0.14 -0.01 76 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 77 6 -0.01 -0.03 -0.02 0.00 0.02 0.01 -0.01 -0.04 -0.02 78 1 0.07 0.09 0.10 -0.05 -0.06 -0.06 0.10 0.12 0.12 79 1 -0.04 0.13 0.10 0.03 -0.08 -0.06 -0.06 0.17 0.11 80 1 0.06 0.13 0.03 -0.04 -0.08 -0.02 0.08 0.16 0.04 81 6 0.02 0.01 -0.01 0.02 0.01 -0.00 -0.04 -0.02 0.01 82 1 -0.08 -0.06 0.08 -0.07 -0.06 0.03 0.15 0.13 -0.08 83 1 -0.11 0.01 -0.02 -0.08 -0.02 -0.02 0.19 0.04 0.04 84 1 -0.08 -0.00 0.04 -0.07 0.01 0.04 0.16 -0.01 -0.09 85 6 0.00 0.03 -0.07 0.00 -0.00 0.02 -0.00 0.01 -0.03 86 1 -0.08 -0.05 0.27 0.01 -0.00 -0.07 -0.00 0.01 0.11 87 1 -0.07 -0.19 0.20 0.01 0.05 -0.04 -0.00 -0.08 0.07 88 1 0.14 -0.08 0.28 -0.03 0.01 -0.06 0.04 -0.01 0.10 157 158 159 A A A Frequencies -- 1384.9255 1385.4720 1386.3265 Red. masses -- 1.2002 1.2000 1.2003 Frc consts -- 1.3563 1.3572 1.3591 IR Inten -- 0.3586 0.6100 0.4195 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 12 6 0.01 0.05 0.02 -0.00 -0.02 -0.01 -0.01 -0.02 -0.01 13 1 -0.01 -0.23 -0.02 0.00 0.08 0.01 -0.01 0.12 0.01 14 1 -0.14 -0.13 -0.13 0.05 0.05 0.04 0.07 0.07 0.08 15 1 0.02 -0.17 -0.09 -0.01 0.06 0.03 -0.01 0.09 0.05 16 6 -0.06 0.05 -0.01 0.02 -0.02 0.00 0.01 -0.01 -0.00 17 1 0.24 -0.25 -0.08 -0.08 0.08 0.03 -0.00 0.04 -0.00 18 1 0.15 -0.25 0.17 -0.05 0.09 -0.06 -0.01 0.06 0.00 19 1 0.29 -0.10 0.09 -0.10 0.03 -0.03 -0.05 0.01 -0.00 20 6 -0.04 -0.00 0.04 0.01 0.00 -0.01 -0.03 -0.01 0.02 21 1 0.26 -0.03 -0.09 -0.08 0.01 0.03 0.15 0.01 -0.05 22 1 0.15 -0.06 -0.13 -0.05 0.02 0.04 0.08 -0.03 -0.10 23 1 0.11 0.12 -0.23 -0.03 -0.04 0.07 0.07 0.07 -0.13 24 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.03 0.03 -0.02 26 1 -0.06 -0.02 0.08 0.01 0.01 -0.02 -0.11 -0.05 0.17 27 1 -0.04 -0.08 0.00 0.01 0.01 -0.00 -0.06 -0.17 0.07 28 1 -0.05 -0.05 0.01 0.01 0.01 -0.00 -0.14 -0.08 0.06 29 6 -0.03 0.01 -0.03 0.01 -0.00 0.02 0.03 -0.00 0.03 30 1 0.12 -0.09 0.12 -0.05 0.04 -0.06 -0.12 0.08 -0.08 31 1 0.16 -0.02 0.08 -0.08 0.01 -0.04 -0.13 0.03 -0.06 32 1 0.08 0.05 0.20 -0.04 -0.02 -0.10 -0.07 -0.06 -0.16 33 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.03 -0.01 34 1 -0.01 -0.00 0.01 -0.02 0.01 -0.00 -0.25 0.07 0.02 35 1 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.09 0.16 0.12 36 1 0.01 0.01 0.01 -0.02 0.01 -0.00 -0.11 0.16 0.01 37 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 38 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.01 -0.01 39 1 0.01 0.01 0.01 0.00 -0.01 -0.00 0.20 -0.12 0.09 40 1 0.03 -0.00 0.05 -0.00 0.00 -0.01 0.23 0.04 0.02 41 1 0.03 -0.04 -0.01 -0.00 0.01 -0.00 0.19 -0.07 -0.08 42 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 43 1 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 0.02 0.03 44 1 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.02 0.02 -0.01 45 1 0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 0.02 0.02 46 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.07 47 1 0.00 -0.01 -0.02 0.01 0.01 0.03 0.17 0.06 0.25 48 1 0.00 0.02 0.01 -0.01 -0.01 0.02 -0.07 -0.01 0.30 49 1 0.02 0.01 -0.01 0.00 -0.01 0.02 0.10 -0.09 0.22 50 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 51 6 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.01 52 1 0.08 -0.01 -0.00 0.05 -0.03 -0.01 0.08 0.00 0.00 53 1 0.05 -0.05 0.04 0.04 -0.04 0.02 0.04 -0.05 0.05 54 1 0.05 -0.01 0.03 0.03 -0.01 0.04 0.05 -0.00 0.03 55 6 0.00 0.00 0.00 0.03 0.03 -0.00 -0.02 -0.02 0.00 56 1 0.01 -0.00 -0.00 -0.12 -0.12 -0.05 0.10 0.07 0.03 57 1 -0.01 0.00 -0.00 -0.15 -0.07 0.06 0.09 0.05 -0.05 58 1 0.00 -0.01 -0.01 -0.06 -0.18 0.02 0.04 0.10 -0.04 59 6 -0.00 0.00 0.00 -0.01 0.03 0.04 0.00 -0.01 -0.01 60 1 -0.00 -0.02 -0.01 0.01 -0.19 -0.09 -0.01 0.07 0.03 61 1 -0.01 -0.02 -0.02 -0.06 -0.13 -0.13 0.02 0.05 0.05 62 1 0.01 -0.01 -0.03 0.09 -0.07 -0.20 -0.03 0.02 0.07 63 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 64 6 0.02 0.01 0.00 0.04 0.02 0.01 0.01 0.00 0.00 65 1 -0.10 -0.02 0.01 -0.24 -0.05 0.03 -0.03 -0.00 0.00 66 1 -0.05 -0.06 -0.02 -0.13 -0.14 -0.04 -0.02 -0.02 -0.00 67 1 -0.06 -0.04 -0.06 -0.13 -0.10 -0.14 -0.02 -0.01 -0.02 68 6 0.01 0.01 -0.01 0.03 0.02 -0.05 -0.00 -0.00 0.01 69 1 -0.05 -0.04 0.04 -0.19 -0.17 0.15 0.01 0.02 -0.02 70 1 -0.00 -0.01 0.08 -0.02 -0.03 0.30 -0.00 0.01 -0.04 71 1 -0.05 -0.02 0.04 -0.16 -0.03 0.15 0.03 0.01 -0.03 72 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 73 1 -0.06 0.04 -0.03 -0.07 0.06 -0.05 -0.05 0.02 -0.02 74 1 -0.05 0.03 0.01 -0.06 0.04 0.01 -0.04 0.02 0.00 75 1 -0.02 0.06 0.01 -0.02 0.08 0.01 -0.02 0.05 0.01 76 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 77 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 78 1 0.00 -0.00 -0.01 -0.01 -0.02 -0.04 -0.02 -0.02 -0.01 79 1 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.01 -0.03 -0.02 80 1 0.00 -0.01 0.00 -0.01 -0.04 -0.00 -0.01 -0.02 -0.00 81 6 -0.02 -0.01 0.01 -0.04 -0.01 0.01 -0.00 -0.00 0.00 82 1 0.08 0.07 -0.03 0.14 0.12 -0.05 -0.00 -0.00 -0.00 83 1 0.09 0.01 0.02 0.15 0.01 0.02 0.01 0.01 0.00 84 1 0.09 -0.01 -0.04 0.15 -0.03 -0.04 0.01 0.01 -0.01 85 6 -0.00 -0.01 0.02 0.00 -0.02 0.04 -0.00 -0.00 0.00 86 1 0.04 0.03 -0.11 0.08 0.05 -0.22 0.01 0.01 -0.01 87 1 0.02 0.06 -0.07 0.01 0.13 -0.13 0.01 0.01 -0.01 88 1 -0.05 0.05 -0.08 -0.10 0.11 -0.15 -0.01 0.00 -0.02 160 161 162 A A A Frequencies -- 1387.1489 1388.2594 1388.9039 Red. masses -- 1.2005 1.1973 1.1983 Frc consts -- 1.3610 1.3596 1.3619 IR Inten -- 0.1603 2.6434 0.7040 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 15 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 13 1 0.00 -0.00 -0.00 0.00 -0.11 -0.01 -0.00 -0.07 -0.00 14 1 -0.00 -0.00 -0.01 -0.02 -0.02 -0.09 -0.01 -0.01 -0.06 15 1 -0.00 -0.00 -0.00 -0.01 -0.03 -0.05 -0.01 -0.01 -0.03 16 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 17 1 -0.05 0.03 0.02 0.05 -0.05 -0.02 -0.00 0.00 0.00 18 1 -0.03 0.03 -0.03 0.03 -0.02 0.04 -0.00 0.02 0.00 19 1 -0.04 0.02 -0.02 0.04 -0.02 0.03 -0.02 0.00 0.01 20 6 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 21 1 -0.10 0.00 0.04 -0.05 -0.01 0.02 -0.09 -0.01 0.03 22 1 -0.05 0.01 0.06 -0.03 0.01 0.04 -0.04 0.01 0.06 23 1 -0.04 -0.04 0.09 -0.03 -0.03 0.04 -0.04 -0.04 0.08 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.01 0.01 -0.01 26 1 0.04 0.02 -0.07 -0.09 -0.03 0.11 -0.04 -0.02 0.06 27 1 0.02 0.06 -0.02 -0.04 -0.14 0.08 -0.02 -0.08 0.05 28 1 0.06 0.04 -0.02 -0.12 -0.04 0.06 -0.07 -0.02 0.04 29 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 30 1 0.01 -0.01 0.00 -0.05 0.03 -0.03 -0.05 0.03 -0.03 31 1 0.01 -0.00 0.00 -0.06 0.02 -0.02 -0.04 0.01 -0.02 32 1 0.01 0.01 0.01 -0.03 -0.02 -0.07 -0.03 -0.02 -0.05 33 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 0.02 -0.01 -0.01 34 1 0.08 -0.02 -0.01 -0.15 0.04 0.01 -0.09 0.02 0.01 35 1 0.03 -0.05 -0.04 -0.10 0.09 0.11 -0.06 0.05 0.07 36 1 0.03 -0.05 -0.01 -0.11 0.12 -0.02 -0.07 0.07 -0.01 37 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 38 6 0.02 -0.00 0.00 0.05 -0.02 0.00 0.04 -0.01 0.00 39 1 -0.06 0.03 -0.03 -0.20 0.14 -0.08 -0.16 0.10 -0.06 40 1 -0.08 -0.01 -0.02 -0.23 -0.05 0.00 -0.18 -0.04 -0.01 41 1 -0.06 0.03 0.02 -0.20 0.07 0.07 -0.15 0.06 0.06 42 6 0.00 0.00 0.00 0.00 -0.07 -0.01 0.00 -0.05 -0.01 43 1 -0.00 -0.01 -0.01 -0.15 0.29 0.09 -0.10 0.19 0.06 44 1 -0.01 -0.01 0.00 -0.03 0.24 -0.07 -0.02 0.16 -0.05 45 1 -0.00 -0.00 -0.00 0.12 0.30 0.04 0.08 0.20 0.03 46 6 0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 47 1 -0.05 -0.01 -0.07 -0.00 0.01 0.01 -0.01 0.00 -0.01 48 1 0.02 0.00 -0.09 -0.00 0.00 0.02 0.01 -0.00 -0.01 49 1 -0.03 0.02 -0.06 -0.00 -0.01 0.02 -0.01 0.00 -0.01 50 6 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 51 6 -0.04 0.01 -0.01 0.03 -0.01 0.01 -0.04 0.02 -0.01 52 1 0.22 -0.01 -0.00 -0.14 0.02 0.01 0.21 -0.03 -0.01 53 1 0.13 -0.15 0.11 -0.09 0.11 -0.06 0.13 -0.14 0.10 54 1 0.15 -0.00 0.08 -0.10 0.01 -0.06 0.14 -0.01 0.09 55 6 -0.05 -0.05 0.01 0.01 0.01 -0.00 -0.02 -0.02 0.00 56 1 0.26 0.19 0.09 -0.05 -0.03 -0.01 0.08 0.06 0.03 57 1 0.22 0.13 -0.12 -0.05 -0.02 0.02 0.09 0.04 -0.03 58 1 0.11 0.26 -0.12 -0.02 -0.05 0.01 0.03 0.10 -0.02 59 6 0.00 -0.02 -0.03 0.00 -0.00 -0.01 -0.00 0.00 0.01 60 1 -0.01 0.16 0.08 -0.00 0.04 0.02 0.01 -0.05 -0.02 61 1 0.04 0.09 0.11 0.00 0.01 0.03 -0.00 -0.00 -0.04 62 1 -0.05 0.04 0.15 0.00 -0.00 0.04 -0.01 0.00 -0.05 63 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 64 6 0.04 0.02 0.01 0.01 0.00 0.00 -0.03 -0.01 -0.00 65 1 -0.19 -0.03 0.01 -0.05 -0.01 0.00 0.10 0.02 -0.01 66 1 -0.12 -0.13 -0.02 -0.05 -0.05 0.01 0.09 0.08 -0.01 67 1 -0.14 -0.06 -0.12 -0.06 -0.00 -0.04 0.11 0.01 0.08 68 6 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 69 1 0.01 0.04 -0.04 -0.05 -0.05 0.04 0.08 0.07 -0.06 70 1 0.00 0.01 -0.05 -0.01 -0.01 0.08 0.01 0.02 -0.13 71 1 0.03 -0.01 -0.04 -0.04 -0.01 0.04 0.08 0.02 -0.06 72 6 0.03 -0.04 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 73 1 -0.20 0.11 -0.10 -0.03 0.02 -0.02 0.05 -0.04 0.03 74 1 -0.16 0.10 0.02 -0.05 0.01 -0.01 0.08 -0.03 0.01 75 1 -0.08 0.22 0.05 -0.01 0.05 -0.02 0.02 -0.09 0.02 76 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 77 6 0.01 0.03 0.02 0.01 0.03 0.02 -0.01 -0.04 -0.03 78 1 -0.09 -0.10 -0.10 -0.09 -0.10 -0.09 0.13 0.15 0.14 79 1 0.05 -0.15 -0.10 0.05 -0.15 -0.10 -0.08 0.21 0.14 80 1 -0.06 -0.13 -0.03 -0.07 -0.13 -0.03 0.10 0.19 0.05 81 6 0.01 0.00 0.00 0.04 0.01 -0.01 -0.06 -0.02 0.01 82 1 -0.04 -0.04 0.01 -0.14 -0.12 0.05 0.19 0.17 -0.07 83 1 -0.03 0.02 0.00 -0.17 -0.04 -0.03 0.24 0.06 0.05 84 1 -0.02 0.02 -0.02 -0.17 0.01 0.08 0.23 -0.02 -0.11 85 6 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.02 86 1 0.03 0.02 -0.08 -0.03 -0.02 0.05 0.04 0.03 -0.06 87 1 0.02 0.05 -0.06 -0.03 -0.03 0.04 0.04 0.04 -0.05 88 1 -0.04 0.03 -0.08 0.03 -0.02 0.06 -0.04 0.02 -0.08 163 164 165 A A A Frequencies -- 1409.8962 1411.2325 1411.9646 Red. masses -- 1.2042 1.2056 1.2039 Frc consts -- 1.4103 1.4146 1.4141 IR Inten -- 10.3816 11.9681 9.2399 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 15 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 0.01 0.04 0.02 0.00 0.00 0.00 0.01 0.02 0.01 13 1 -0.02 -0.20 -0.01 -0.01 -0.01 0.00 -0.05 -0.11 0.01 14 1 -0.15 -0.14 -0.11 0.00 0.00 -0.00 -0.05 -0.04 -0.05 15 1 0.02 -0.16 -0.09 -0.00 0.00 -0.01 -0.01 -0.05 -0.08 16 6 0.03 -0.03 0.01 0.01 -0.00 0.00 0.04 -0.03 0.01 17 1 -0.09 0.17 0.03 -0.02 0.02 0.01 -0.14 0.14 0.05 18 1 -0.06 0.10 -0.07 -0.02 0.02 -0.02 -0.09 0.16 -0.10 19 1 -0.14 0.05 -0.09 -0.02 0.01 -0.00 -0.18 0.06 -0.04 20 6 -0.03 -0.01 0.03 -0.00 -0.00 0.00 -0.02 -0.00 0.02 21 1 0.19 -0.02 -0.06 -0.00 -0.00 0.00 0.13 -0.02 -0.04 22 1 0.10 -0.04 -0.10 0.01 -0.01 0.00 0.08 -0.03 -0.07 23 1 0.09 0.09 -0.18 0.01 0.01 0.00 0.07 0.08 -0.13 24 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 25 6 0.03 0.03 -0.03 -0.00 -0.00 0.01 -0.02 -0.01 0.02 26 1 -0.09 -0.08 0.21 0.01 0.01 -0.03 0.08 0.01 -0.07 27 1 -0.05 -0.19 0.11 0.00 0.03 -0.03 0.04 0.13 -0.07 28 1 -0.18 -0.11 0.06 0.04 0.01 -0.02 0.09 0.02 -0.05 29 6 0.04 -0.01 0.04 -0.00 0.00 -0.00 -0.01 0.00 -0.01 30 1 -0.15 0.11 -0.12 0.02 -0.01 0.01 0.04 -0.03 0.04 31 1 -0.19 0.05 -0.08 0.01 0.00 0.01 0.06 -0.02 0.02 32 1 -0.10 -0.07 -0.27 0.01 0.01 0.01 0.02 0.01 0.08 33 6 -0.05 0.04 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.01 34 1 0.31 -0.07 -0.04 -0.03 0.00 0.01 -0.08 0.00 0.04 35 1 0.12 -0.20 -0.17 -0.01 0.01 0.01 -0.02 0.03 0.03 36 1 0.14 -0.23 -0.02 -0.01 0.02 0.00 -0.02 0.07 0.02 37 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 38 6 0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.04 0.01 -0.00 39 1 -0.06 0.07 -0.00 0.03 -0.01 0.01 0.15 -0.07 0.09 40 1 -0.11 -0.02 -0.01 0.03 0.01 0.00 0.14 0.03 0.01 41 1 -0.07 0.05 0.02 0.03 -0.01 -0.01 0.15 -0.03 -0.07 42 6 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.05 -0.01 43 1 0.04 -0.06 -0.01 -0.02 0.03 0.01 -0.11 0.20 0.06 44 1 0.01 -0.05 0.01 -0.00 0.03 -0.01 -0.02 0.16 -0.05 45 1 -0.03 -0.08 -0.01 0.02 0.04 0.01 0.09 0.23 0.03 46 6 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.04 47 1 -0.05 0.04 0.01 -0.01 -0.01 -0.02 -0.07 -0.06 -0.14 48 1 0.01 0.01 -0.05 0.00 -0.00 -0.02 0.03 -0.02 -0.15 49 1 -0.03 -0.01 0.00 -0.01 0.01 -0.02 -0.05 0.06 -0.13 50 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 51 6 -0.00 0.00 -0.00 -0.04 0.02 -0.01 -0.02 0.01 -0.01 52 1 0.03 0.01 0.00 0.22 -0.02 -0.01 0.10 -0.00 -0.00 53 1 0.01 -0.01 0.03 0.15 -0.17 0.11 0.07 -0.08 0.05 54 1 0.01 -0.00 0.01 0.15 -0.00 0.09 0.07 0.00 0.04 55 6 0.00 0.00 -0.00 0.02 0.03 -0.01 0.02 0.02 -0.00 56 1 -0.02 -0.02 -0.01 -0.10 -0.14 -0.07 -0.10 -0.06 -0.03 57 1 -0.02 -0.01 0.01 -0.09 -0.08 0.10 -0.09 -0.04 0.03 58 1 -0.01 -0.02 0.01 -0.04 -0.11 0.04 -0.04 -0.11 0.04 59 6 0.00 -0.00 -0.00 0.01 -0.03 -0.04 0.00 -0.01 -0.01 60 1 -0.01 0.02 0.01 -0.02 0.18 0.09 -0.04 0.05 0.03 61 1 0.01 0.01 0.02 0.06 0.13 0.14 0.01 0.02 0.05 62 1 -0.01 0.01 0.02 -0.10 0.08 0.19 -0.02 0.01 0.03 63 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 64 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.02 0.02 0.01 0.01 65 1 0.01 0.00 -0.00 0.30 0.04 -0.02 -0.09 0.01 -0.01 66 1 0.01 0.01 -0.00 0.18 0.21 0.04 -0.04 -0.06 -0.03 67 1 0.01 0.00 0.01 0.20 0.09 0.18 -0.04 -0.02 -0.04 68 6 0.00 -0.00 -0.00 0.03 0.02 -0.05 -0.01 -0.01 0.02 69 1 -0.02 -0.01 0.01 -0.17 -0.15 0.12 0.06 0.06 -0.05 70 1 -0.01 0.02 0.01 -0.02 -0.03 0.29 0.01 0.00 -0.10 71 1 0.01 0.01 0.00 -0.14 -0.03 0.12 0.04 0.01 -0.04 72 6 -0.00 0.00 0.00 0.03 -0.04 0.01 -0.02 0.02 -0.00 73 1 0.00 0.00 -0.00 -0.13 0.15 -0.12 0.09 -0.04 0.04 74 1 -0.00 -0.00 -0.00 -0.15 0.12 0.05 0.09 -0.04 0.00 75 1 0.00 -0.00 -0.01 -0.06 0.19 0.00 0.04 -0.13 0.00 76 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 77 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.02 78 1 -0.01 -0.01 -0.01 0.03 0.03 0.03 -0.10 -0.10 -0.10 79 1 0.01 -0.01 -0.01 -0.02 0.05 0.03 0.06 -0.16 -0.12 80 1 -0.01 -0.01 -0.00 0.02 0.04 0.01 -0.09 -0.13 -0.04 81 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.03 -0.01 0.01 82 1 0.01 0.01 -0.01 -0.05 -0.05 -0.02 0.11 0.10 -0.07 83 1 0.01 -0.00 0.00 -0.05 -0.03 -0.01 0.14 -0.01 0.02 84 1 0.00 -0.00 -0.00 -0.08 0.02 0.02 0.12 -0.02 -0.04 85 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 86 1 -0.01 -0.00 0.02 -0.04 -0.03 -0.01 -0.04 -0.02 0.14 87 1 -0.00 -0.01 0.01 -0.04 0.00 0.02 -0.02 -0.09 0.09 88 1 0.01 -0.01 0.02 0.02 -0.02 0.04 0.07 -0.05 0.13 166 167 168 A A A Frequencies -- 1412.2848 1423.4000 1424.4444 Red. masses -- 1.2022 1.2096 1.2101 Frc consts -- 1.4128 1.4439 1.4466 IR Inten -- 19.3578 10.7982 6.4304 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 8 15 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 9 7 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 10 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 11 6 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 12 6 0.01 0.02 0.01 -0.01 -0.03 -0.01 0.00 0.01 0.00 13 1 -0.04 -0.10 0.00 -0.03 0.15 0.02 0.01 -0.04 -0.00 14 1 -0.05 -0.05 -0.05 0.13 0.12 0.10 -0.04 -0.04 -0.03 15 1 -0.01 -0.05 -0.07 -0.04 0.14 0.04 0.01 -0.04 -0.01 16 6 0.03 -0.03 0.01 -0.04 0.03 -0.01 0.01 -0.01 0.00 17 1 -0.12 0.12 0.04 0.13 -0.12 -0.05 -0.04 0.03 0.01 18 1 -0.07 0.13 -0.08 0.09 -0.18 0.10 -0.02 0.05 -0.03 19 1 -0.15 0.05 -0.04 0.19 -0.06 0.02 -0.05 0.02 -0.00 20 6 -0.02 -0.00 0.02 0.02 0.00 -0.02 -0.01 -0.00 0.01 21 1 0.14 -0.01 -0.04 -0.12 0.00 0.04 0.05 0.00 -0.02 22 1 0.06 -0.02 -0.07 -0.06 0.02 0.07 0.01 -0.00 -0.03 23 1 0.05 0.06 -0.13 -0.05 -0.06 0.11 0.01 0.01 -0.04 24 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 25 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.00 -0.01 0.01 26 1 0.05 0.00 -0.04 -0.10 -0.01 0.10 0.02 0.01 -0.03 27 1 0.02 0.08 -0.05 -0.05 -0.16 0.08 0.01 0.04 -0.03 28 1 0.06 0.01 -0.04 -0.12 -0.02 0.07 0.04 0.01 -0.02 29 6 -0.00 0.00 -0.01 0.02 -0.00 0.02 -0.01 0.00 -0.01 30 1 0.02 -0.02 0.02 -0.07 0.06 -0.06 0.03 -0.02 0.02 31 1 0.02 -0.00 0.01 -0.09 0.02 -0.04 0.02 0.00 0.01 32 1 0.01 0.01 0.03 -0.05 -0.03 -0.13 0.02 0.02 0.03 33 6 0.01 -0.00 -0.00 -0.04 0.03 0.01 0.01 -0.01 -0.00 34 1 -0.03 -0.00 0.03 0.19 -0.06 0.02 -0.05 0.02 -0.01 35 1 -0.01 0.01 0.01 0.11 -0.14 -0.14 -0.03 0.04 0.04 36 1 -0.00 0.03 0.01 0.13 -0.13 0.02 -0.03 0.03 -0.01 37 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 38 6 -0.03 0.01 -0.00 -0.06 0.02 -0.01 0.01 -0.00 0.00 39 1 0.12 -0.05 0.07 0.18 -0.13 0.07 -0.05 0.03 -0.02 40 1 0.10 0.02 0.01 0.26 0.05 0.05 -0.07 -0.01 -0.01 41 1 0.12 -0.02 -0.05 0.21 -0.11 -0.07 -0.05 0.03 0.02 42 6 0.00 -0.04 -0.00 0.00 -0.04 -0.00 -0.00 0.01 0.00 43 1 -0.08 0.15 0.04 -0.10 0.18 0.05 0.03 -0.05 -0.01 44 1 -0.01 0.13 -0.04 -0.01 0.14 -0.05 0.00 -0.04 0.01 45 1 0.07 0.17 0.02 0.08 0.21 0.02 -0.02 -0.05 -0.01 46 6 0.01 0.00 0.03 0.01 0.00 0.04 -0.00 -0.00 -0.01 47 1 -0.06 -0.04 -0.11 -0.13 -0.02 -0.15 0.03 0.01 0.04 48 1 0.03 -0.01 -0.12 0.05 -0.00 -0.22 -0.01 0.00 0.06 49 1 -0.04 0.04 -0.10 -0.08 0.05 -0.13 0.02 -0.01 0.03 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 51 6 0.03 -0.01 0.01 0.01 -0.00 0.00 0.03 -0.01 0.01 52 1 -0.18 0.01 0.01 -0.04 0.00 0.00 -0.16 0.01 0.01 53 1 -0.11 0.13 -0.10 -0.03 0.03 -0.02 -0.10 0.12 -0.09 54 1 -0.12 0.00 -0.07 -0.03 -0.00 -0.01 -0.10 0.00 -0.06 55 6 -0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.04 -0.04 0.00 56 1 0.14 0.10 0.05 0.05 0.03 0.02 0.17 0.11 0.06 57 1 0.13 0.07 -0.06 0.05 0.02 -0.02 0.18 0.08 -0.07 58 1 0.06 0.15 -0.06 0.02 0.06 -0.02 0.08 0.21 -0.06 59 6 -0.01 0.01 0.02 -0.00 0.01 0.01 -0.00 0.03 0.03 60 1 0.06 -0.09 -0.05 -0.01 -0.04 -0.02 -0.03 -0.15 -0.06 61 1 -0.03 -0.05 -0.09 -0.01 -0.03 -0.02 -0.05 -0.12 -0.09 62 1 0.04 -0.03 -0.07 0.02 -0.02 -0.05 0.09 -0.07 -0.18 63 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 64 6 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.05 -0.02 -0.01 65 1 0.05 -0.02 0.02 0.05 0.01 -0.01 0.18 0.05 -0.04 66 1 0.01 0.03 0.03 0.04 0.04 -0.01 0.15 0.14 -0.02 67 1 0.01 0.00 0.01 0.05 0.01 0.04 0.17 0.06 0.15 68 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 69 1 -0.04 -0.04 0.03 -0.03 -0.03 0.02 -0.08 -0.08 0.06 70 1 -0.00 -0.01 0.07 -0.01 0.01 0.04 -0.01 -0.01 0.14 71 1 -0.03 -0.01 0.03 -0.01 0.00 0.02 -0.07 -0.01 0.06 72 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 73 1 -0.08 0.02 -0.03 -0.04 0.01 -0.01 -0.14 0.04 -0.05 74 1 -0.08 0.03 -0.01 -0.03 0.01 -0.01 -0.12 0.04 -0.01 75 1 -0.03 0.12 0.00 -0.01 0.05 0.00 -0.06 0.18 0.01 76 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 77 6 -0.01 -0.04 -0.03 0.00 0.01 0.01 0.01 0.03 0.02 78 1 0.12 0.13 0.11 -0.02 -0.03 -0.03 -0.08 -0.09 -0.10 79 1 -0.07 0.20 0.15 0.01 -0.04 -0.03 0.05 -0.14 -0.11 80 1 0.11 0.16 0.04 -0.02 -0.03 -0.01 -0.07 -0.13 -0.03 81 6 0.04 0.01 -0.01 -0.01 -0.01 0.00 -0.05 -0.02 0.01 82 1 -0.14 -0.12 0.09 0.05 0.04 -0.01 0.16 0.16 -0.03 83 1 -0.17 0.01 -0.03 0.06 0.02 0.01 0.20 0.05 0.04 84 1 -0.14 0.03 0.05 0.06 -0.01 -0.03 0.23 -0.03 -0.09 85 6 0.00 -0.02 0.04 0.00 0.00 -0.01 0.00 0.02 -0.04 86 1 0.06 0.03 -0.18 -0.02 -0.02 0.04 -0.09 -0.06 0.14 87 1 0.04 0.12 -0.12 -0.02 -0.02 0.03 -0.07 -0.08 0.11 88 1 -0.09 0.07 -0.17 0.03 -0.02 0.05 0.10 -0.08 0.18 169 170 171 A A A Frequencies -- 1460.6166 1461.0299 1462.4547 Red. masses -- 1.0492 1.0486 1.0483 Frc consts -- 1.3189 1.3189 1.3210 IR Inten -- 3.0174 0.1976 0.9822 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 15 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 13 1 -0.13 0.08 0.03 0.15 -0.10 -0.03 -0.08 0.12 0.02 14 1 -0.03 -0.02 0.15 0.05 0.02 -0.19 -0.08 -0.05 0.18 15 1 0.00 -0.06 -0.06 -0.01 0.08 0.06 0.05 -0.11 -0.00 16 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 17 1 0.09 0.06 -0.04 -0.10 -0.07 0.04 0.02 0.04 -0.01 18 1 0.05 0.01 0.08 -0.06 -0.00 -0.09 0.01 -0.03 0.01 19 1 -0.04 0.02 -0.05 0.04 -0.02 0.06 0.00 0.01 -0.05 20 6 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.00 0.01 0.00 21 1 0.05 -0.18 -0.02 -0.05 0.19 0.02 0.05 -0.08 -0.02 22 1 -0.05 0.01 0.11 0.06 -0.01 -0.12 -0.05 0.02 0.04 23 1 -0.05 -0.06 -0.14 0.06 0.06 0.15 -0.06 -0.06 -0.08 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 26 1 0.05 -0.00 -0.04 -0.05 0.00 0.04 -0.06 0.06 -0.06 27 1 0.06 0.02 0.09 -0.06 -0.03 -0.09 -0.01 -0.03 0.01 28 1 -0.05 0.04 0.05 0.05 -0.04 -0.04 0.01 0.09 0.04 29 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 30 1 -0.09 0.04 0.01 0.07 -0.03 -0.02 0.06 -0.01 -0.06 31 1 0.06 -0.03 0.02 -0.06 0.02 -0.02 -0.04 -0.04 -0.04 32 1 -0.08 -0.10 0.02 0.06 0.08 -0.03 0.03 0.04 0.01 33 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 34 1 0.01 0.00 -0.01 -0.02 0.01 -0.00 0.04 -0.05 0.11 35 1 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.04 -0.11 0.01 36 1 -0.01 -0.01 -0.02 0.02 0.00 0.01 -0.04 0.07 0.00 37 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.01 39 1 -0.00 0.10 0.07 0.01 -0.13 -0.09 0.00 0.14 0.10 40 1 -0.06 -0.03 0.08 0.08 0.03 -0.10 -0.09 -0.04 0.10 41 1 0.05 0.01 -0.03 -0.07 -0.01 0.04 0.08 0.03 -0.05 42 6 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.02 43 1 -0.08 -0.02 -0.12 0.11 0.02 0.16 -0.15 0.01 -0.19 44 1 -0.08 -0.08 0.04 0.10 0.10 -0.05 -0.08 -0.13 0.06 45 1 0.04 0.07 -0.03 -0.05 -0.09 0.04 0.08 0.10 -0.10 46 6 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 47 1 0.07 -0.08 -0.03 -0.09 0.10 0.04 0.14 -0.10 0.00 48 1 -0.02 -0.03 0.05 0.03 0.04 -0.07 -0.04 -0.12 0.07 49 1 0.06 0.04 -0.05 -0.07 -0.05 0.06 0.02 0.05 -0.07 50 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 51 6 -0.00 0.02 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 52 1 -0.06 -0.21 -0.08 0.10 0.08 0.03 0.17 0.27 0.10 53 1 -0.01 0.00 -0.18 -0.03 0.04 0.16 -0.02 0.03 0.35 54 1 0.10 -0.05 0.12 -0.10 -0.03 -0.02 -0.20 0.01 -0.13 55 6 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.01 56 1 -0.16 0.11 0.03 -0.03 0.03 0.01 0.12 -0.08 -0.02 57 1 0.05 0.05 -0.07 -0.01 0.02 -0.03 -0.06 -0.04 0.04 58 1 -0.04 -0.03 0.16 -0.01 -0.02 0.01 0.03 0.01 -0.13 59 6 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 0.01 60 1 0.15 0.05 -0.01 -0.01 -0.04 -0.01 -0.17 -0.11 -0.01 61 1 -0.00 0.02 -0.10 0.01 0.03 -0.02 0.02 0.04 0.08 62 1 0.04 -0.03 0.11 -0.04 0.03 -0.03 -0.10 0.07 -0.16 63 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 64 6 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.00 65 1 0.02 0.11 -0.12 0.05 0.12 -0.12 0.03 0.03 -0.03 66 1 -0.04 -0.07 -0.04 -0.07 -0.07 0.01 -0.03 -0.02 0.03 67 1 -0.01 0.12 0.07 -0.05 0.17 0.06 -0.03 0.06 0.02 68 6 -0.02 0.02 -0.01 -0.02 0.02 -0.01 -0.01 -0.00 -0.01 69 1 0.27 -0.05 0.07 0.31 -0.09 0.11 0.06 -0.06 0.06 70 1 0.09 -0.22 -0.11 0.08 -0.18 -0.15 -0.01 0.03 -0.05 71 1 -0.12 0.01 0.17 -0.09 0.06 0.22 0.04 0.07 0.09 72 6 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.01 0.01 73 1 -0.19 -0.05 0.00 -0.10 -0.13 0.07 0.02 -0.09 0.07 74 1 0.09 -0.04 -0.01 -0.04 -0.11 -0.12 -0.09 -0.08 -0.11 75 1 -0.07 0.04 0.20 -0.03 0.09 0.02 0.01 0.07 -0.12 76 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 77 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 78 1 -0.07 -0.04 -0.01 -0.06 -0.03 0.02 -0.02 0.01 0.05 79 1 0.02 -0.07 0.10 0.02 -0.06 0.07 0.00 -0.01 -0.01 80 1 0.07 0.04 0.02 0.04 0.05 0.01 -0.04 0.03 -0.01 81 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 82 1 0.02 0.01 -0.02 -0.00 -0.03 -0.11 -0.03 -0.06 -0.11 83 1 0.01 -0.04 -0.01 0.06 -0.07 -0.01 0.06 -0.03 0.00 84 1 -0.00 -0.02 0.03 -0.06 0.02 0.01 -0.08 0.05 -0.03 85 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 86 1 0.05 0.03 -0.09 0.09 0.06 -0.09 0.07 0.06 -0.00 87 1 -0.13 -0.01 0.06 -0.12 -0.03 0.08 0.00 -0.04 0.04 88 1 -0.02 0.16 0.10 -0.04 0.19 0.10 -0.03 0.08 0.01 172 173 174 A A A Frequencies -- 1464.3347 1465.8118 1467.0914 Red. masses -- 1.0471 1.0461 1.0462 Frc consts -- 1.3229 1.3243 1.3268 IR Inten -- 4.1132 2.1668 0.4711 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 15 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 12 6 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 13 1 -0.16 -0.05 0.03 0.11 0.02 -0.02 0.08 0.04 -0.01 14 1 0.09 0.07 -0.00 -0.05 -0.04 -0.02 -0.07 -0.05 0.02 15 1 -0.11 0.08 -0.16 0.06 -0.05 0.10 0.07 -0.07 0.08 16 6 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 17 1 0.16 0.07 -0.06 -0.06 -0.03 0.02 -0.03 -0.02 0.01 18 1 0.09 0.06 0.15 -0.03 -0.03 -0.06 -0.02 -0.04 -0.04 19 1 -0.10 0.03 -0.03 0.04 -0.01 0.01 0.04 -0.01 -0.01 20 6 -0.00 0.02 -0.01 -0.00 -0.02 0.00 -0.00 -0.02 -0.00 21 1 -0.05 -0.21 0.01 -0.02 0.21 0.01 -0.08 0.27 0.03 22 1 0.05 -0.06 0.18 0.00 0.02 -0.15 0.05 -0.00 -0.18 23 1 0.03 0.04 -0.08 0.01 0.01 0.13 0.06 0.06 0.21 24 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.02 0.00 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.01 26 1 0.21 -0.10 0.02 0.00 -0.04 0.06 0.10 -0.11 0.13 27 1 0.12 0.14 0.10 -0.03 0.02 -0.08 -0.01 0.09 -0.10 28 1 -0.08 -0.10 0.00 0.04 -0.08 -0.06 0.04 -0.20 -0.11 29 6 0.01 0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.01 30 1 -0.18 0.04 0.18 -0.11 0.03 0.09 -0.18 0.03 0.22 31 1 0.12 0.10 0.10 0.07 0.06 0.06 0.06 0.21 0.11 32 1 -0.12 -0.14 -0.02 -0.07 -0.08 -0.02 -0.09 -0.08 -0.12 33 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 34 1 -0.06 0.10 -0.22 -0.01 0.00 -0.00 -0.00 0.03 -0.07 35 1 0.04 0.20 0.02 0.02 0.02 -0.02 0.01 0.04 0.01 36 1 0.04 -0.14 -0.04 0.02 -0.00 0.02 0.00 -0.05 -0.02 37 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 38 6 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 39 1 -0.02 -0.03 -0.04 0.00 0.01 0.01 -0.00 0.05 0.03 40 1 0.03 0.01 0.00 0.00 -0.00 0.02 -0.01 -0.01 0.08 41 1 -0.03 -0.04 0.02 0.01 -0.01 -0.00 0.03 -0.03 -0.01 42 6 -0.00 0.00 -0.02 0.01 -0.00 0.01 0.01 0.00 0.01 43 1 0.13 -0.07 0.10 -0.09 0.02 -0.10 -0.14 -0.01 -0.19 44 1 -0.04 0.09 -0.03 -0.05 -0.07 0.03 -0.13 -0.11 0.06 45 1 -0.08 -0.06 0.17 0.05 0.07 -0.06 0.07 0.12 -0.04 46 6 -0.00 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 47 1 -0.14 0.04 -0.08 0.04 -0.07 -0.05 0.02 -0.12 -0.13 48 1 0.05 0.22 -0.03 -0.01 0.02 0.05 0.00 0.14 0.09 49 1 0.12 -0.00 0.05 0.09 0.04 -0.04 0.23 0.07 -0.04 50 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 51 6 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.00 52 1 0.07 0.12 0.05 0.00 -0.16 -0.06 0.02 0.08 0.03 53 1 -0.02 0.02 0.16 -0.06 0.08 -0.03 0.02 -0.02 0.05 54 1 -0.11 0.00 -0.06 -0.03 -0.10 0.13 -0.01 0.04 -0.06 55 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 56 1 0.05 -0.05 -0.01 -0.06 0.04 0.01 0.02 -0.02 -0.01 57 1 -0.02 -0.03 0.03 0.05 0.02 -0.02 -0.03 -0.01 0.01 58 1 0.01 0.01 -0.05 -0.01 0.02 0.09 0.00 -0.02 -0.03 59 6 0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 60 1 -0.08 -0.07 -0.02 0.15 -0.11 -0.08 -0.07 0.07 0.05 61 1 0.02 0.05 0.03 0.07 0.21 -0.16 -0.04 -0.11 0.08 62 1 -0.07 0.05 -0.09 -0.15 0.11 -0.00 0.09 -0.06 0.01 63 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 64 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 65 1 -0.01 0.02 -0.02 0.01 0.02 -0.02 -0.03 -0.01 0.01 66 1 0.01 -0.01 -0.03 0.01 -0.00 -0.03 0.02 0.00 -0.03 67 1 0.02 0.01 0.01 0.03 0.01 0.02 0.02 -0.04 -0.01 68 6 -0.00 -0.01 -0.00 0.01 -0.02 0.00 -0.01 0.00 -0.00 69 1 -0.03 -0.05 0.04 -0.19 -0.02 0.00 0.10 -0.02 0.03 70 1 -0.04 0.09 -0.00 -0.09 0.21 0.08 0.03 -0.05 -0.06 71 1 0.07 0.06 0.03 0.13 0.04 -0.07 -0.02 0.02 0.06 72 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 73 1 -0.05 -0.05 0.03 -0.04 -0.00 -0.00 -0.04 -0.04 0.02 74 1 0.00 -0.05 -0.04 0.04 -0.01 0.01 0.00 -0.03 -0.03 75 1 -0.01 0.04 0.01 -0.01 -0.01 0.05 -0.01 0.02 0.02 76 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 77 6 0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.01 -0.00 0.01 78 1 -0.03 0.00 0.05 -0.23 -0.06 0.23 0.14 0.03 -0.15 79 1 0.01 -0.03 -0.02 0.07 -0.19 0.00 -0.04 0.12 -0.00 80 1 -0.04 0.04 -0.01 -0.15 0.21 -0.02 0.10 -0.13 0.01 81 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 82 1 -0.02 -0.04 -0.06 -0.01 -0.04 -0.13 0.01 0.03 0.11 83 1 0.03 -0.01 0.00 0.07 -0.06 -0.00 -0.07 0.04 -0.00 84 1 -0.05 0.04 -0.02 -0.07 0.04 -0.01 0.06 -0.04 0.02 85 6 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 86 1 0.06 0.05 0.02 0.17 0.14 0.10 -0.10 -0.08 -0.07 87 1 0.03 -0.04 0.02 0.16 -0.12 0.04 -0.11 0.07 -0.02 88 1 -0.02 0.05 -0.01 -0.07 0.09 -0.07 0.04 -0.04 0.05 175 176 177 A A A Frequencies -- 1470.5306 1470.7445 1472.0143 Red. masses -- 1.0425 1.0449 1.0441 Frc consts -- 1.3283 1.3317 1.3330 IR Inten -- 1.6615 5.3056 0.5073 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 15 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 12 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 13 1 0.02 -0.01 -0.01 -0.09 0.02 0.02 0.09 -0.02 -0.02 14 1 -0.00 -0.00 -0.02 0.01 0.02 0.06 0.03 0.02 -0.08 15 1 0.00 0.00 0.01 -0.03 -0.00 -0.06 0.00 0.06 0.05 16 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.03 17 1 -0.03 0.04 0.01 0.04 -0.06 -0.01 -0.01 -0.30 0.01 18 1 -0.02 -0.05 -0.04 0.02 0.08 0.05 0.01 0.25 0.05 19 1 0.03 -0.00 -0.06 -0.04 -0.00 0.09 -0.10 -0.03 0.39 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 21 1 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.09 0.03 -0.03 22 1 0.03 -0.02 0.01 -0.03 0.01 0.00 -0.14 0.08 -0.06 23 1 0.02 0.02 0.01 -0.02 -0.02 -0.01 -0.10 -0.11 -0.07 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 25 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 26 1 -0.02 0.02 -0.02 0.02 -0.04 0.05 -0.03 0.01 -0.01 27 1 -0.00 -0.02 0.02 -0.02 0.03 -0.07 0.00 -0.03 0.03 28 1 -0.00 0.03 0.02 0.02 -0.09 -0.05 -0.02 0.03 0.02 29 6 0.00 0.01 -0.00 -0.01 -0.03 0.01 -0.00 -0.00 -0.01 30 1 -0.02 0.02 -0.05 0.15 -0.11 0.11 -0.01 -0.00 0.02 31 1 0.05 -0.09 -0.01 -0.18 0.25 -0.00 0.02 0.02 0.01 32 1 -0.04 -0.06 0.07 0.18 0.25 -0.18 0.00 -0.00 0.01 33 6 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.01 0.01 0.02 34 1 -0.03 -0.01 0.06 0.10 -0.02 -0.02 0.14 0.04 -0.21 35 1 0.04 0.00 -0.03 -0.12 -0.10 0.09 -0.11 -0.01 0.11 36 1 0.05 0.05 0.06 -0.14 -0.03 -0.12 -0.13 -0.18 -0.19 37 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 38 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.01 39 1 -0.02 -0.02 -0.04 0.03 0.07 0.08 0.19 0.02 0.18 40 1 0.02 0.00 0.00 -0.05 -0.01 0.03 -0.12 0.01 -0.21 41 1 -0.03 -0.03 0.02 0.07 0.04 -0.04 0.09 0.32 -0.11 42 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 43 1 0.00 0.02 0.02 0.01 -0.05 -0.03 0.02 -0.02 -0.01 44 1 0.05 0.00 -0.01 -0.09 0.01 0.01 -0.07 0.02 0.00 45 1 0.00 -0.02 -0.04 -0.02 0.02 0.10 -0.02 0.01 0.08 46 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 47 1 0.03 -0.00 0.03 -0.08 0.01 -0.06 0.05 -0.03 0.00 48 1 -0.01 -0.06 0.00 0.03 0.16 -0.00 -0.02 -0.09 -0.00 49 1 -0.05 -0.00 -0.01 0.12 0.00 0.05 -0.05 0.01 -0.05 50 6 -0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 51 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 52 1 -0.08 0.06 0.03 -0.11 -0.01 -0.00 0.03 -0.00 0.00 53 1 0.09 -0.11 -0.13 0.07 -0.09 -0.17 -0.00 0.00 0.03 54 1 0.15 0.12 -0.09 0.15 0.09 -0.04 -0.01 -0.01 0.01 55 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 56 1 -0.03 -0.16 -0.06 0.04 -0.01 -0.00 -0.04 -0.06 -0.02 57 1 0.12 -0.10 0.17 -0.00 -0.00 0.01 0.07 -0.03 0.07 58 1 0.01 0.12 0.10 0.01 0.01 -0.03 -0.00 0.05 0.08 59 6 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 60 1 -0.03 0.08 0.04 -0.01 0.04 0.02 -0.00 -0.02 -0.01 61 1 -0.04 -0.12 0.05 -0.04 -0.11 0.02 0.02 0.06 -0.00 62 1 0.10 -0.07 0.04 0.09 -0.06 0.03 -0.05 0.03 -0.02 63 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 64 6 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 65 1 -0.14 0.08 -0.10 0.07 0.03 -0.03 -0.07 0.02 -0.02 66 1 0.08 -0.06 -0.24 -0.08 -0.03 0.10 0.05 -0.01 -0.10 67 1 0.14 -0.07 0.05 -0.08 0.12 0.01 0.06 -0.05 0.01 68 6 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 69 1 -0.05 -0.15 0.13 -0.03 0.04 -0.04 0.01 -0.04 0.04 70 1 -0.11 0.30 -0.06 0.01 -0.03 0.02 -0.02 0.06 -0.03 71 1 0.23 0.21 0.10 -0.03 -0.05 -0.04 0.05 0.06 0.05 72 6 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 73 1 0.00 -0.07 0.05 0.17 0.08 -0.02 -0.05 -0.05 0.03 74 1 -0.06 -0.07 -0.08 -0.10 0.07 0.02 0.01 -0.05 -0.04 75 1 0.01 0.04 -0.07 0.07 -0.05 -0.18 -0.02 0.03 0.03 76 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 77 6 -0.01 0.01 -0.01 -0.00 0.01 -0.02 0.00 -0.00 0.01 78 1 -0.07 -0.08 -0.10 -0.13 -0.09 -0.00 0.04 0.03 0.00 79 1 0.03 -0.09 0.21 0.04 -0.13 0.19 -0.01 0.04 -0.07 80 1 0.20 0.01 0.06 0.12 0.09 0.04 -0.04 -0.03 -0.01 81 6 0.01 -0.02 -0.00 -0.00 -0.01 0.02 0.00 -0.00 -0.01 82 1 -0.09 -0.06 0.12 -0.05 -0.09 -0.15 0.00 0.03 0.11 83 1 -0.04 0.23 0.05 0.13 0.04 0.03 -0.08 0.04 -0.00 84 1 0.03 0.09 -0.15 -0.09 0.12 -0.13 0.06 -0.04 0.02 85 6 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 86 1 0.09 0.07 -0.02 0.08 0.06 0.02 -0.01 -0.01 -0.01 87 1 -0.05 -0.05 0.06 0.02 -0.05 0.04 -0.00 0.01 -0.01 88 1 -0.03 0.13 0.04 -0.03 0.08 0.01 0.00 -0.02 -0.01 178 179 180 A A A Frequencies -- 1473.0655 1473.5269 1474.9162 Red. masses -- 1.0451 1.0454 1.0441 Frc consts -- 1.3362 1.3373 1.3382 IR Inten -- 2.4649 5.4605 2.5890 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 15 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 12 6 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.01 13 1 -0.10 0.01 0.02 -0.08 -0.00 0.02 -0.13 -0.08 0.02 14 1 0.01 0.02 0.06 0.02 0.02 0.04 0.13 0.10 -0.06 15 1 -0.03 -0.01 -0.08 -0.03 0.01 -0.06 -0.12 0.12 -0.15 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.02 0.01 17 1 -0.01 0.07 0.00 -0.00 0.01 0.00 -0.17 -0.07 0.07 18 1 -0.01 -0.06 -0.02 -0.00 0.00 -0.00 -0.11 -0.12 -0.17 19 1 0.04 0.00 -0.09 -0.00 0.00 -0.00 0.17 -0.05 -0.01 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 21 1 -0.03 -0.03 0.01 0.00 -0.05 -0.00 -0.18 -0.03 0.06 22 1 0.05 -0.03 0.04 0.00 -0.01 0.04 0.28 -0.16 0.08 23 1 0.03 0.04 0.01 -0.00 -0.00 -0.03 0.23 0.25 0.13 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 25 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 26 1 -0.01 0.00 0.01 -0.04 0.03 -0.01 0.04 -0.00 -0.04 27 1 -0.02 0.00 -0.05 -0.03 -0.02 -0.04 0.07 0.02 0.10 28 1 0.02 -0.02 -0.02 0.03 0.02 -0.01 -0.08 0.05 0.08 29 6 -0.01 -0.02 0.01 -0.00 -0.01 0.00 0.01 0.00 -0.00 30 1 0.12 -0.08 0.05 0.07 -0.05 0.03 -0.07 0.04 -0.01 31 1 -0.13 0.14 -0.02 -0.06 0.08 -0.00 0.05 -0.04 0.01 32 1 0.13 0.18 -0.12 0.08 0.10 -0.05 -0.06 -0.08 0.03 33 6 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 34 1 0.03 -0.06 0.13 0.03 -0.03 0.07 0.13 -0.09 0.13 35 1 -0.06 -0.13 0.02 -0.04 -0.08 0.02 -0.13 -0.23 0.06 36 1 -0.07 0.09 -0.00 -0.05 0.05 -0.01 -0.16 0.08 -0.07 37 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 38 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.05 0.03 -0.02 -0.01 0.02 0.01 0.06 0.03 0.08 40 1 0.02 -0.01 0.10 -0.01 -0.01 0.03 -0.07 -0.00 -0.08 41 1 0.00 -0.09 0.02 0.01 -0.02 -0.00 0.03 0.15 -0.05 42 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 43 1 0.03 -0.03 0.01 0.04 -0.03 0.02 0.09 -0.09 0.02 44 1 -0.03 0.02 -0.00 -0.03 0.03 -0.01 -0.11 0.06 -0.01 45 1 -0.02 -0.01 0.06 -0.03 -0.01 0.08 -0.06 -0.02 0.18 46 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 47 1 -0.06 0.02 -0.03 -0.03 0.00 -0.02 0.19 -0.17 -0.04 48 1 0.02 0.13 0.00 0.01 0.07 0.00 -0.05 -0.13 0.12 49 1 0.10 -0.00 0.05 0.06 0.00 0.02 0.07 0.09 -0.13 50 6 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 51 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 52 1 -0.04 -0.03 -0.01 0.06 0.01 0.00 -0.01 0.01 0.01 53 1 0.02 -0.03 -0.09 -0.00 0.01 0.08 -0.01 0.02 -0.00 54 1 0.08 0.03 0.00 -0.05 -0.03 0.02 -0.02 0.01 -0.02 55 6 -0.01 -0.00 -0.02 0.02 -0.01 0.01 0.00 -0.00 0.00 56 1 -0.15 -0.10 -0.05 -0.08 0.21 0.07 0.00 0.03 0.01 57 1 0.26 -0.07 0.16 -0.09 0.12 -0.20 -0.02 0.02 -0.03 58 1 -0.01 0.17 0.27 -0.04 -0.14 0.00 -0.00 -0.02 -0.02 59 6 0.01 -0.01 0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 60 1 -0.05 -0.12 -0.04 0.20 0.11 0.01 -0.00 0.00 0.00 61 1 0.07 0.19 0.01 -0.04 -0.07 -0.12 -0.01 -0.02 0.00 62 1 -0.17 0.12 -0.11 0.12 -0.09 0.19 0.01 -0.01 -0.00 63 6 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 64 6 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 65 1 -0.07 0.07 -0.08 0.03 -0.11 0.12 0.01 0.01 -0.01 66 1 -0.00 -0.06 -0.11 0.07 0.10 0.05 -0.00 -0.00 0.00 67 1 0.02 0.02 0.03 0.02 -0.12 -0.05 -0.00 0.01 0.01 68 6 -0.00 0.00 -0.01 -0.00 -0.03 -0.00 0.00 0.00 0.00 69 1 0.07 -0.03 0.03 -0.08 -0.11 0.09 -0.02 0.02 -0.02 70 1 0.01 -0.03 -0.03 -0.10 0.30 -0.05 0.00 -0.02 0.03 71 1 -0.01 0.02 0.06 0.23 0.17 0.04 -0.02 -0.03 -0.03 72 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 73 1 -0.03 -0.07 0.04 -0.02 -0.09 0.06 -0.03 0.01 -0.02 74 1 -0.03 -0.06 -0.07 -0.10 -0.09 -0.12 0.05 0.01 0.03 75 1 -0.01 0.04 -0.01 0.00 0.10 -0.10 -0.02 -0.01 0.06 76 6 0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 77 6 0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 78 1 0.10 0.10 0.09 0.04 0.01 -0.04 -0.02 -0.01 0.00 79 1 -0.03 0.11 -0.25 -0.01 0.05 -0.02 0.01 -0.02 0.02 80 1 -0.22 -0.05 -0.06 0.00 -0.04 -0.00 0.01 0.02 0.00 81 6 0.00 0.00 -0.02 -0.00 0.02 -0.01 0.00 -0.00 0.00 82 1 0.02 0.07 0.18 0.14 0.14 0.03 -0.01 -0.02 -0.03 83 1 -0.14 0.02 -0.01 -0.09 -0.24 -0.08 0.03 0.01 0.01 84 1 0.11 -0.09 0.07 0.07 -0.19 0.25 -0.02 0.03 -0.03 85 6 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 86 1 -0.01 -0.01 0.02 0.05 0.04 -0.03 -0.00 -0.00 0.01 87 1 0.07 0.01 -0.04 -0.09 -0.04 0.08 0.02 -0.00 -0.01 88 1 -0.00 -0.06 -0.06 -0.02 0.12 0.06 0.00 -0.02 -0.01 181 182 183 A A A Frequencies -- 1476.0682 1478.7968 1479.9077 Red. masses -- 1.0468 1.0477 1.0479 Frc consts -- 1.3438 1.3499 1.3522 IR Inten -- 4.0668 10.0696 2.5353 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 15 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.01 -0.01 0.02 -0.00 -0.00 0.01 13 1 -0.06 0.01 0.01 -0.06 -0.08 0.01 0.00 -0.04 -0.00 14 1 0.00 0.01 0.04 0.11 0.08 -0.10 0.04 0.03 -0.06 15 1 -0.01 -0.01 -0.04 -0.10 0.14 -0.10 -0.03 0.06 -0.02 16 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 17 1 -0.01 0.01 0.00 0.24 0.04 -0.09 0.07 -0.01 -0.03 18 1 -0.01 -0.00 -0.01 0.14 0.14 0.23 0.04 0.08 0.08 19 1 0.00 0.00 -0.01 -0.18 0.05 0.03 -0.08 0.02 0.05 20 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 21 1 0.03 -0.02 -0.01 -0.14 0.13 0.05 0.00 0.02 -0.00 22 1 -0.03 0.02 0.01 0.14 -0.07 -0.05 -0.02 0.01 -0.02 23 1 -0.03 -0.03 -0.03 0.12 0.13 0.18 -0.01 -0.01 0.01 24 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 26 1 -0.05 0.03 -0.02 0.13 -0.12 0.11 -0.01 0.00 0.00 27 1 -0.03 -0.02 -0.04 0.04 0.11 -0.05 -0.01 0.00 -0.03 28 1 0.03 0.03 -0.01 -0.01 -0.18 -0.08 0.02 -0.00 -0.02 29 6 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 30 1 0.05 -0.04 0.03 0.08 -0.01 -0.08 0.01 -0.01 0.00 31 1 -0.06 0.08 -0.00 -0.05 -0.04 -0.04 -0.01 0.01 0.00 32 1 0.06 0.09 -0.06 0.05 0.06 0.02 0.01 0.02 -0.01 33 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.02 -0.03 0.07 -0.01 0.00 -0.01 0.01 -0.02 0.06 35 1 -0.04 -0.08 0.01 0.04 0.03 -0.02 0.00 -0.05 -0.02 36 1 -0.04 0.05 -0.00 0.04 -0.00 0.02 0.00 0.04 0.02 37 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 38 6 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.00 -0.01 39 1 -0.03 0.01 -0.01 -0.02 0.24 0.16 -0.03 0.08 0.03 40 1 0.01 -0.00 0.04 -0.13 -0.06 0.23 -0.02 -0.02 0.12 41 1 -0.00 -0.05 0.01 0.17 -0.04 -0.07 0.05 -0.07 -0.01 42 6 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 43 1 0.04 -0.03 0.02 -0.03 0.06 0.03 0.01 0.02 0.03 44 1 -0.03 0.03 -0.01 0.17 -0.07 -0.00 0.06 -0.00 -0.01 45 1 -0.03 -0.01 0.07 0.03 -0.08 -0.19 -0.00 -0.04 -0.05 46 6 -0.00 -0.01 -0.00 0.01 0.02 0.01 -0.00 0.00 0.00 47 1 -0.06 0.02 -0.03 0.10 -0.00 0.09 0.01 -0.01 0.00 48 1 0.02 0.11 -0.00 -0.04 -0.24 -0.03 -0.00 -0.01 0.00 49 1 0.08 -0.00 0.04 -0.19 -0.01 -0.05 0.00 0.00 -0.00 50 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 51 6 0.02 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.01 52 1 0.15 -0.02 -0.01 -0.01 0.01 0.01 0.10 0.04 0.01 53 1 -0.12 0.15 0.23 -0.00 0.00 0.00 -0.02 0.03 0.14 54 1 -0.22 -0.15 0.08 -0.01 0.00 -0.01 -0.09 -0.04 0.01 55 6 0.00 0.01 0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.00 56 1 0.08 -0.10 -0.03 0.02 -0.04 -0.01 -0.22 0.19 0.06 57 1 -0.08 -0.06 0.06 0.02 -0.02 0.04 0.00 0.11 -0.16 58 1 0.02 -0.01 -0.10 0.01 0.04 -0.00 -0.08 -0.13 0.16 59 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.00 60 1 0.22 0.01 -0.04 0.07 -0.02 -0.02 0.03 0.08 0.03 61 1 0.04 0.12 -0.18 0.02 0.06 -0.06 -0.04 -0.10 -0.01 62 1 -0.05 0.04 0.12 -0.03 0.03 0.03 0.11 -0.08 0.06 63 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 64 6 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.02 0.00 65 1 -0.12 -0.06 0.05 -0.02 -0.04 0.04 0.06 0.16 -0.17 66 1 0.11 0.04 -0.13 0.03 0.03 -0.00 -0.12 -0.12 0.00 67 1 0.12 -0.18 -0.02 0.02 -0.06 -0.02 -0.06 0.23 0.09 68 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 69 1 0.05 0.03 -0.03 0.04 -0.00 0.01 -0.15 0.04 -0.04 70 1 0.03 -0.08 -0.01 0.01 -0.02 -0.02 -0.04 0.07 0.10 71 1 -0.05 -0.04 -0.01 -0.01 0.00 0.02 0.03 -0.03 -0.10 72 6 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.01 0.02 -0.00 73 1 -0.04 -0.00 -0.01 0.05 0.03 -0.01 -0.16 -0.16 0.09 74 1 0.08 0.00 0.04 -0.03 0.03 0.02 0.01 -0.15 -0.14 75 1 -0.02 -0.02 0.09 0.02 -0.01 -0.05 -0.05 0.11 0.07 76 6 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 77 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 78 1 -0.18 -0.12 0.00 -0.05 -0.02 0.03 0.06 0.01 -0.08 79 1 0.06 -0.20 0.22 0.02 -0.05 0.03 -0.02 0.05 -0.01 80 1 0.16 0.11 0.05 -0.00 0.05 0.00 0.04 -0.07 0.00 81 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.02 0.01 82 1 -0.05 0.01 0.21 0.03 0.05 0.06 -0.09 -0.08 0.03 83 1 -0.09 0.24 0.05 -0.05 -0.03 -0.01 0.04 0.22 0.06 84 1 0.11 0.02 -0.11 0.05 -0.05 0.05 -0.01 0.13 -0.19 85 6 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.02 0.01 86 1 -0.15 -0.12 -0.05 -0.00 -0.01 -0.04 -0.07 -0.04 0.13 87 1 -0.07 0.11 -0.07 -0.06 0.01 0.02 0.22 0.02 -0.12 88 1 0.06 -0.13 0.02 0.00 0.03 0.03 0.02 -0.23 -0.16 184 185 186 A A A Frequencies -- 1480.9519 1483.4410 1485.2184 Red. masses -- 1.0476 1.0485 1.0476 Frc consts -- 1.3538 1.3595 1.3615 IR Inten -- 0.4483 7.5340 0.9167 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 15 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 12 6 -0.01 -0.01 0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 13 1 0.12 -0.13 -0.03 -0.26 0.03 0.05 0.10 -0.07 -0.02 14 1 0.10 0.06 -0.22 0.02 0.03 0.16 0.04 0.02 -0.14 15 1 -0.05 0.16 0.03 -0.07 -0.05 -0.19 -0.01 0.07 0.04 16 6 0.01 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 17 1 0.05 -0.09 -0.02 0.07 0.03 -0.03 0.01 -0.04 -0.00 18 1 0.04 0.19 0.09 0.05 0.03 0.08 0.01 0.06 0.03 19 1 -0.14 0.02 0.17 -0.06 0.02 0.00 -0.04 0.00 0.07 20 6 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.10 0.01 -0.03 0.03 0.18 -0.00 0.03 -0.06 -0.01 22 1 -0.13 0.08 -0.04 -0.05 0.05 -0.15 -0.04 0.01 0.04 23 1 -0.10 -0.12 -0.08 -0.04 -0.04 0.09 -0.03 -0.03 -0.06 24 6 0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 25 6 0.00 -0.01 0.01 0.01 0.01 0.02 0.00 -0.00 0.00 26 1 -0.08 0.06 -0.04 -0.19 0.05 0.07 -0.03 0.03 -0.03 27 1 -0.04 -0.05 -0.03 -0.18 -0.11 -0.23 -0.01 -0.03 0.01 28 1 0.05 0.07 0.01 0.17 -0.02 -0.12 0.01 0.05 0.02 29 6 0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 30 1 -0.11 0.04 0.07 -0.01 0.03 -0.08 -0.10 0.05 0.01 31 1 0.07 0.03 0.05 0.02 -0.11 -0.03 0.07 -0.05 0.02 32 1 -0.08 -0.10 -0.02 -0.04 -0.05 0.05 -0.10 -0.12 0.03 33 6 -0.00 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 34 1 0.07 -0.12 0.28 -0.14 0.01 0.08 -0.03 -0.01 0.04 35 1 -0.02 -0.25 -0.05 0.19 0.13 -0.14 0.07 0.01 -0.06 36 1 -0.03 0.17 0.07 0.23 0.07 0.20 0.08 0.02 0.07 37 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 38 6 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 39 1 -0.11 0.08 -0.05 0.04 0.06 0.08 -0.02 -0.07 -0.07 40 1 0.05 -0.03 0.24 -0.12 -0.01 -0.09 0.06 0.02 -0.03 41 1 0.03 -0.24 0.04 0.01 0.17 -0.05 -0.06 -0.04 0.04 42 6 -0.01 0.00 -0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.00 43 1 0.08 -0.00 0.11 0.14 -0.15 0.03 -0.01 -0.03 -0.04 44 1 0.08 0.05 -0.03 -0.23 0.14 -0.01 -0.07 -0.01 0.01 45 1 -0.04 -0.09 0.01 -0.10 0.02 0.36 0.00 0.03 0.04 46 6 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 47 1 0.06 -0.13 -0.10 0.05 -0.05 -0.01 0.10 -0.13 -0.07 48 1 -0.01 0.09 0.11 -0.01 -0.03 0.02 -0.02 -0.00 0.10 49 1 0.21 0.08 -0.06 0.03 0.03 -0.05 0.12 0.07 -0.09 50 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 51 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 52 1 -0.03 -0.07 -0.03 -0.01 -0.06 -0.02 -0.01 0.21 0.08 53 1 -0.01 0.01 -0.07 -0.01 0.01 -0.03 0.08 -0.10 0.06 54 1 0.04 -0.02 0.04 0.02 -0.02 0.04 0.02 0.13 -0.17 55 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.02 56 1 0.10 -0.05 -0.01 0.01 -0.02 -0.00 -0.15 -0.01 -0.02 57 1 -0.06 -0.03 0.02 0.00 -0.01 0.01 0.19 -0.01 0.06 58 1 0.03 0.00 -0.11 0.01 0.01 -0.01 -0.03 0.09 0.23 59 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 60 1 -0.11 -0.02 0.01 -0.03 -0.00 0.00 0.12 -0.02 -0.03 61 1 -0.00 -0.02 0.09 0.00 -0.00 0.02 0.02 0.07 -0.11 62 1 -0.02 0.01 -0.07 -0.01 0.00 -0.02 -0.03 0.02 0.04 63 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 64 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.02 65 1 -0.03 -0.02 0.02 0.01 0.01 -0.01 0.12 -0.07 0.08 66 1 0.04 0.02 -0.04 -0.02 -0.01 0.01 -0.11 0.03 0.24 67 1 0.04 -0.06 -0.01 -0.01 0.02 0.00 -0.17 0.09 -0.06 68 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 69 1 0.03 -0.02 0.02 0.02 -0.01 0.01 -0.00 0.06 -0.05 70 1 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.03 -0.09 0.02 71 1 0.01 0.02 0.03 -0.00 0.01 0.02 -0.07 -0.07 -0.05 72 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.02 73 1 -0.02 0.04 -0.03 0.03 0.01 0.00 0.13 -0.02 0.03 74 1 0.07 0.04 0.06 -0.02 0.01 -0.00 -0.18 -0.01 -0.08 75 1 -0.01 -0.05 0.08 0.01 -0.02 -0.03 0.06 0.05 -0.24 76 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 77 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 78 1 0.05 0.03 -0.02 0.03 0.01 -0.02 -0.15 -0.08 0.05 79 1 -0.02 0.05 -0.04 -0.01 0.03 -0.02 0.04 -0.14 0.13 80 1 -0.02 -0.04 -0.01 -0.00 -0.03 -0.00 0.06 0.12 0.03 81 6 0.00 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 82 1 -0.01 -0.03 -0.09 -0.01 -0.02 -0.02 0.07 0.10 0.11 83 1 0.05 -0.06 -0.01 0.02 0.02 0.01 -0.07 -0.02 -0.02 84 1 -0.07 0.02 0.01 -0.02 0.02 -0.03 0.12 -0.09 0.07 85 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.01 86 1 0.04 0.03 -0.02 -0.01 -0.00 -0.00 -0.08 -0.07 -0.03 87 1 -0.04 -0.02 0.04 -0.00 0.00 -0.00 -0.05 0.07 -0.04 88 1 -0.01 0.07 0.04 0.00 -0.01 0.00 0.03 -0.07 0.01 187 188 189 A A A Frequencies -- 1487.7838 1489.3798 1491.5650 Red. masses -- 1.0471 1.0474 1.0468 Frc consts -- 1.3656 1.3690 1.3722 IR Inten -- 4.8519 6.1398 7.3730 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.01 -0.00 12 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.01 13 1 0.03 -0.02 -0.01 -0.14 0.02 0.03 0.02 -0.11 -0.01 14 1 0.01 0.00 -0.04 0.04 0.04 0.08 0.09 0.06 -0.16 15 1 0.00 0.01 0.02 -0.05 0.01 -0.10 -0.07 0.12 -0.04 16 6 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.01 17 1 0.03 0.01 -0.01 -0.23 -0.19 0.09 -0.03 -0.08 0.01 18 1 0.02 0.01 0.03 -0.14 0.04 -0.20 -0.02 0.09 -0.02 19 1 -0.02 0.01 -0.00 0.07 -0.05 0.18 -0.03 -0.01 0.11 20 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 21 1 0.01 -0.01 -0.00 -0.03 0.04 0.01 -0.07 -0.14 0.02 22 1 -0.01 0.01 0.00 0.08 -0.04 -0.03 0.11 -0.08 0.14 23 1 -0.01 -0.01 -0.01 0.06 0.07 0.04 0.09 0.09 -0.02 24 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 0.00 25 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 26 1 0.01 -0.01 -0.00 -0.18 0.13 -0.09 -0.08 0.05 -0.02 27 1 0.01 0.01 0.01 -0.07 -0.14 0.01 -0.05 -0.07 -0.02 28 1 -0.01 -0.00 0.00 0.03 0.19 0.06 0.02 0.06 0.01 29 6 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 30 1 -0.01 0.01 -0.01 -0.05 0.04 -0.06 0.06 -0.02 -0.05 31 1 -0.00 -0.01 -0.00 0.08 -0.13 -0.01 -0.06 -0.02 -0.04 32 1 -0.01 -0.01 -0.00 -0.07 -0.10 0.08 0.04 0.05 -0.01 33 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 34 1 -0.00 -0.01 0.02 -0.04 0.07 -0.16 -0.06 0.04 -0.07 35 1 0.01 -0.01 -0.01 0.02 0.15 0.02 0.09 0.12 -0.05 36 1 0.02 0.01 0.02 0.02 -0.10 -0.04 0.11 -0.06 0.05 37 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 0.01 38 6 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.01 0.00 39 1 -0.00 -0.04 -0.03 -0.07 0.27 0.13 -0.02 -0.07 -0.07 40 1 0.03 0.01 -0.03 -0.12 -0.07 0.34 0.06 0.01 -0.02 41 1 -0.03 -0.00 0.01 0.16 -0.14 -0.04 -0.06 -0.05 0.04 42 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.01 43 1 -0.00 -0.02 -0.02 -0.02 0.02 -0.01 -0.14 -0.03 -0.21 44 1 -0.04 -0.00 0.00 0.07 -0.05 0.01 -0.13 -0.17 0.07 45 1 -0.00 0.02 0.03 0.01 -0.03 -0.09 0.07 0.11 -0.06 46 6 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.00 -0.00 47 1 0.03 -0.04 -0.02 -0.21 0.13 -0.02 0.02 -0.03 -0.03 48 1 -0.01 -0.01 0.03 0.07 0.24 -0.10 -0.00 0.04 0.03 49 1 0.03 0.02 -0.03 0.05 -0.06 0.14 0.07 0.02 -0.02 50 6 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 51 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 52 1 0.04 0.07 0.03 -0.00 0.05 0.02 -0.05 -0.13 -0.05 53 1 -0.02 0.03 0.10 0.01 -0.01 0.01 -0.01 0.01 -0.12 54 1 -0.09 -0.01 -0.04 -0.00 0.03 -0.04 0.08 -0.04 0.09 55 6 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 56 1 0.17 -0.11 -0.03 -0.02 -0.01 -0.01 0.16 -0.05 -0.01 57 1 -0.08 -0.06 0.06 0.04 -0.01 0.02 -0.15 -0.03 0.00 58 1 0.05 0.02 -0.19 0.00 0.03 0.03 0.03 -0.05 -0.21 59 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 60 1 0.17 0.12 0.02 -0.00 0.00 0.00 0.14 0.04 -0.01 61 1 -0.04 -0.08 -0.10 -0.00 -0.01 0.00 -0.00 0.01 -0.10 62 1 0.12 -0.08 0.18 0.01 -0.00 0.00 0.03 -0.02 0.10 63 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 64 6 0.00 -0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 1 0.01 0.23 -0.24 0.01 0.01 -0.01 0.02 -0.00 0.01 66 1 -0.07 -0.14 -0.12 -0.02 -0.01 0.01 -0.01 0.01 0.04 67 1 0.02 0.24 0.15 -0.02 0.03 0.01 -0.03 0.02 -0.01 68 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 69 1 -0.06 0.07 -0.07 -0.03 0.03 -0.03 0.16 -0.13 0.14 70 1 0.02 -0.07 0.07 0.01 -0.03 0.03 0.00 0.02 -0.11 71 1 -0.08 -0.10 -0.09 -0.03 -0.04 -0.05 0.03 0.13 0.21 72 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 73 1 0.11 0.11 -0.05 0.02 0.02 -0.01 0.06 -0.04 0.03 74 1 0.01 0.10 0.09 0.00 0.02 0.02 -0.09 -0.04 -0.07 75 1 0.04 -0.10 -0.04 0.01 -0.02 -0.01 0.03 0.03 -0.13 76 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 77 6 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 78 1 0.04 0.04 0.01 -0.01 -0.01 -0.01 0.02 0.06 0.11 79 1 -0.01 0.05 -0.09 0.00 -0.01 0.03 -0.01 0.03 -0.16 80 1 -0.08 -0.04 -0.02 0.02 0.01 0.01 -0.18 0.02 -0.04 81 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.00 82 1 0.07 0.13 0.25 0.02 0.03 0.03 -0.05 -0.05 -0.00 83 1 -0.17 0.03 -0.02 -0.03 -0.02 -0.01 0.05 0.12 0.04 84 1 0.19 -0.14 0.10 0.03 -0.03 0.04 -0.00 0.07 -0.11 85 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 86 1 0.23 0.19 0.06 0.03 0.02 -0.01 -0.07 -0.05 0.07 87 1 0.11 -0.15 0.09 -0.01 -0.02 0.02 0.12 0.02 -0.08 88 1 -0.10 0.21 -0.05 -0.01 0.05 0.01 0.03 -0.17 -0.08 190 191 192 A A A Frequencies -- 1492.9209 1496.0562 1497.3915 Red. masses -- 1.0474 1.0459 1.0460 Frc consts -- 1.3754 1.3792 1.3818 IR Inten -- 1.0789 0.9872 2.9451 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 12 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 13 1 -0.02 0.10 0.01 0.05 0.00 -0.01 -0.11 0.01 0.02 14 1 -0.08 -0.05 0.15 -0.02 -0.02 -0.02 0.03 0.03 0.06 15 1 0.07 -0.10 0.05 0.03 -0.02 0.04 -0.05 0.02 -0.08 16 6 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.00 17 1 -0.05 0.05 0.02 0.10 0.05 -0.04 -0.18 -0.17 0.07 18 1 -0.03 -0.12 -0.06 0.06 0.05 0.10 -0.11 -0.00 -0.15 19 1 0.08 -0.01 -0.10 -0.08 0.03 -0.02 0.11 -0.06 0.15 20 6 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.02 -0.00 21 1 0.07 0.09 -0.02 -0.01 0.14 0.00 0.02 -0.23 -0.01 22 1 -0.10 0.07 -0.10 0.01 0.01 -0.12 -0.05 -0.01 0.20 23 1 -0.08 -0.09 -0.00 0.01 0.01 0.08 -0.04 -0.04 -0.15 24 6 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 25 6 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 26 1 0.07 -0.04 0.02 0.01 0.03 -0.05 -0.02 -0.06 0.12 27 1 0.04 0.05 0.04 0.03 -0.01 0.07 -0.10 -0.01 -0.18 28 1 -0.02 -0.04 -0.00 -0.04 0.07 0.05 0.09 -0.17 -0.13 29 6 0.01 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 30 1 -0.14 0.05 0.08 0.06 0.01 -0.12 -0.06 -0.03 0.21 31 1 0.12 0.02 0.07 -0.02 -0.13 -0.06 -0.01 0.25 0.09 32 1 -0.11 -0.13 0.03 0.01 0.00 0.06 0.01 0.04 -0.15 33 6 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 34 1 0.06 -0.02 0.01 0.02 -0.02 0.03 -0.10 0.00 0.07 35 1 -0.08 -0.08 0.05 -0.03 -0.04 0.02 0.14 0.07 -0.11 36 1 -0.10 0.01 -0.06 -0.03 0.02 -0.02 0.16 0.06 0.15 37 6 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 38 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 39 1 0.01 0.12 0.09 -0.00 -0.01 -0.01 0.01 0.01 0.01 40 1 -0.08 -0.03 0.09 0.02 0.00 0.00 -0.05 -0.00 -0.05 41 1 0.09 0.02 -0.04 -0.00 -0.02 0.00 -0.02 0.07 -0.01 42 6 -0.02 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 43 1 0.16 0.06 0.26 -0.01 -0.06 -0.07 -0.01 0.08 0.07 44 1 0.21 0.18 -0.08 -0.14 0.00 0.02 0.18 -0.03 -0.01 45 1 -0.07 -0.15 0.01 -0.01 0.06 0.11 0.02 -0.07 -0.16 46 6 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 47 1 0.01 0.00 0.02 -0.08 0.05 -0.01 0.09 -0.04 0.04 48 1 -0.00 -0.05 -0.01 0.03 0.11 -0.03 -0.03 -0.16 0.02 49 1 -0.06 -0.01 -0.01 0.04 -0.02 0.06 -0.09 0.01 -0.06 50 6 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 51 6 -0.00 0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.00 52 1 -0.05 -0.00 0.00 -0.07 0.24 0.09 -0.02 0.12 0.04 53 1 0.05 -0.05 -0.08 0.11 -0.13 -0.02 0.05 -0.06 0.01 54 1 0.08 0.04 -0.01 0.08 0.19 -0.22 0.02 0.09 -0.10 55 6 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 56 1 0.14 -0.08 -0.02 -0.03 0.06 0.02 -0.02 0.03 0.01 57 1 -0.10 -0.05 0.05 -0.04 0.04 -0.06 -0.01 0.02 -0.03 58 1 0.03 -0.01 -0.16 -0.02 -0.06 0.01 -0.01 -0.03 0.01 59 6 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 60 1 0.15 0.05 -0.01 -0.01 0.08 0.04 -0.03 0.04 0.02 61 1 -0.01 -0.01 -0.11 -0.06 -0.16 0.04 -0.03 -0.08 0.04 62 1 0.05 -0.03 0.12 0.13 -0.09 0.06 0.06 -0.04 0.01 63 6 -0.01 -0.00 -0.00 0.00 0.02 0.00 0.00 0.01 0.00 64 6 0.01 -0.00 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 65 1 0.08 -0.02 0.03 -0.11 -0.09 0.08 -0.07 -0.04 0.03 66 1 -0.06 0.01 0.13 0.15 0.08 -0.12 0.08 0.04 -0.08 67 1 -0.10 0.07 -0.02 0.14 -0.22 -0.03 0.08 -0.11 -0.01 68 6 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.00 69 1 0.14 -0.10 0.11 0.09 0.03 -0.02 0.03 0.05 -0.04 70 1 0.01 -0.02 -0.08 0.05 -0.16 -0.00 0.03 -0.10 0.02 71 1 0.00 0.09 0.17 -0.12 -0.06 0.04 -0.08 -0.06 -0.02 72 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 73 1 0.05 -0.04 0.04 -0.15 -0.07 0.02 -0.08 -0.04 0.01 74 1 -0.10 -0.04 -0.08 0.09 -0.05 -0.01 0.05 -0.03 -0.01 75 1 0.03 0.04 -0.13 -0.06 0.05 0.18 -0.03 0.02 0.10 76 6 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 77 6 0.01 -0.01 0.00 0.02 -0.01 -0.01 0.01 -0.00 -0.01 78 1 -0.04 0.03 0.13 -0.13 0.00 0.22 -0.06 -0.00 0.09 79 1 0.01 -0.02 -0.11 0.03 -0.09 -0.06 0.02 -0.04 -0.01 80 1 -0.16 0.08 -0.03 -0.18 0.20 -0.02 -0.07 0.09 -0.01 81 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 82 1 -0.00 0.01 0.04 -0.00 -0.00 -0.01 0.00 0.01 0.00 83 1 0.01 0.08 0.02 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 84 1 0.05 0.01 -0.05 -0.01 -0.01 0.02 -0.00 -0.01 0.03 85 6 -0.01 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.00 86 1 -0.06 -0.04 0.07 0.07 0.06 0.12 0.05 0.04 0.05 87 1 0.12 0.02 -0.07 0.19 -0.07 -0.02 0.08 -0.05 0.00 88 1 0.03 -0.16 -0.08 -0.02 -0.04 -0.10 -0.02 0.01 -0.04 193 194 195 A A A Frequencies -- 1502.2033 1502.8595 1503.4053 Red. masses -- 1.0515 1.0505 1.0508 Frc consts -- 1.3980 1.3980 1.3993 IR Inten -- 11.6168 2.6982 10.0494 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.02 0.00 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 12 6 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.34 -0.07 -0.07 0.15 0.02 -0.03 0.05 0.03 -0.01 14 1 0.01 -0.01 -0.24 -0.02 -0.03 -0.06 -0.02 -0.02 0.00 15 1 0.08 0.11 0.25 0.06 0.01 0.12 0.03 -0.02 0.06 16 6 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.04 0.22 -0.02 0.01 -0.07 0.00 -0.03 -0.09 0.01 18 1 0.03 -0.20 -0.00 0.01 0.03 0.01 -0.02 0.03 -0.02 19 1 0.05 0.03 -0.29 0.00 -0.01 0.08 0.02 -0.02 0.09 20 6 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 -0.02 -0.13 -0.00 -0.04 -0.09 0.01 -0.01 -0.04 0.00 22 1 0.02 -0.03 0.12 0.04 -0.03 0.09 -0.00 -0.01 0.04 23 1 0.01 0.01 -0.05 0.03 0.04 -0.03 0.00 0.00 -0.02 24 6 0.00 -0.02 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.01 25 6 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 26 1 -0.12 0.10 -0.08 0.13 -0.07 0.02 0.12 -0.07 0.03 27 1 -0.06 -0.09 -0.01 0.07 0.08 0.06 0.07 0.08 0.05 28 1 0.04 0.14 0.03 -0.06 -0.08 0.01 -0.06 -0.09 0.00 29 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.04 -0.04 0.07 -0.03 0.02 0.01 -0.03 0.02 -0.02 31 1 -0.06 0.10 0.01 0.04 -0.02 0.02 0.03 -0.05 0.00 32 1 0.05 0.08 -0.08 -0.04 -0.05 0.01 -0.04 -0.05 0.03 33 6 -0.01 -0.01 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 34 1 -0.09 0.06 -0.10 -0.07 -0.09 0.30 -0.03 -0.05 0.17 35 1 0.07 0.16 -0.02 0.08 -0.12 -0.11 0.04 -0.08 -0.06 36 1 0.10 -0.06 0.04 0.07 0.25 0.19 0.04 0.14 0.10 37 6 -0.01 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.00 38 6 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.00 39 1 0.11 0.20 0.25 0.10 0.08 0.15 0.03 0.03 0.05 40 1 -0.19 -0.05 0.05 -0.14 -0.01 -0.09 -0.06 -0.01 -0.03 41 1 0.21 0.18 -0.14 0.09 0.20 -0.09 0.04 0.07 -0.03 42 6 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 43 1 0.07 0.00 0.08 -0.04 -0.03 -0.09 -0.01 -0.02 -0.04 44 1 0.01 0.08 -0.02 -0.10 -0.04 0.03 -0.05 -0.01 0.01 45 1 -0.04 -0.06 0.06 0.01 0.06 0.03 0.00 0.03 0.03 46 6 -0.01 0.00 0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 47 1 0.02 -0.09 -0.09 -0.22 0.21 0.06 -0.11 0.10 0.03 48 1 -0.00 0.06 0.04 0.06 0.17 -0.12 0.03 0.09 -0.06 49 1 0.12 0.06 -0.05 -0.06 -0.12 0.20 -0.03 -0.06 0.10 50 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 0.01 51 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.01 -0.01 -0.01 53 1 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.01 0.01 0.02 54 1 -0.01 -0.01 0.00 0.03 0.02 -0.01 -0.02 -0.02 0.02 55 6 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.02 -0.01 0.01 56 1 -0.04 0.04 0.01 0.11 -0.14 -0.05 -0.12 0.25 0.09 57 1 0.01 0.03 -0.03 -0.00 -0.09 0.13 -0.07 0.16 -0.24 58 1 -0.01 -0.02 0.03 0.04 0.08 -0.08 -0.07 -0.18 0.04 59 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 60 1 -0.01 -0.00 0.00 0.08 0.02 -0.01 -0.18 -0.08 -0.00 61 1 -0.00 -0.01 0.01 0.00 0.01 -0.07 0.03 0.05 0.14 62 1 0.00 -0.00 -0.01 0.01 -0.01 0.06 -0.09 0.06 -0.15 63 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.01 -0.01 64 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 65 1 -0.03 -0.01 0.01 0.02 0.05 -0.05 0.05 -0.03 0.04 66 1 0.04 0.01 -0.04 -0.06 -0.05 0.02 0.00 0.04 0.06 67 1 0.04 -0.05 -0.00 -0.05 0.09 0.02 -0.01 -0.00 -0.01 68 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 69 1 0.02 0.01 -0.01 -0.07 0.02 -0.03 0.10 -0.09 0.09 70 1 0.01 -0.03 -0.00 -0.02 0.05 0.03 0.01 0.01 -0.07 71 1 -0.02 -0.01 0.01 0.04 -0.01 -0.06 0.02 0.08 0.13 72 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.01 73 1 0.03 0.02 -0.01 -0.09 -0.09 0.05 0.15 0.18 -0.10 74 1 -0.01 0.02 0.02 0.04 -0.09 -0.07 -0.05 0.17 0.13 75 1 0.01 -0.01 -0.02 -0.03 0.04 0.07 0.05 -0.08 -0.10 76 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 77 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 78 1 0.01 0.01 0.00 -0.00 -0.01 -0.02 -0.04 -0.00 0.05 79 1 -0.00 0.01 -0.02 -0.00 0.00 0.03 0.01 -0.05 -0.01 80 1 -0.01 -0.01 -0.00 0.04 -0.01 0.01 -0.03 0.04 -0.00 81 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.01 82 1 -0.02 -0.02 0.01 0.05 0.02 -0.11 -0.06 0.01 0.28 83 1 -0.00 0.03 0.01 0.05 -0.15 -0.03 -0.16 0.28 0.05 84 1 -0.01 0.02 -0.03 -0.05 -0.04 0.09 0.15 0.02 -0.12 85 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 86 1 0.03 0.02 0.01 -0.09 -0.07 -0.03 0.08 0.06 0.00 87 1 0.01 -0.02 0.02 -0.04 0.07 -0.05 0.02 -0.06 0.05 88 1 -0.01 0.03 0.00 0.03 -0.08 0.00 -0.03 0.08 0.01 196 197 198 A A A Frequencies -- 1504.2486 1505.5301 1507.9434 Red. masses -- 1.0503 1.0554 1.0547 Frc consts -- 1.4003 1.4094 1.4130 IR Inten -- 6.1627 5.0490 3.6607 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 15 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 13 1 -0.01 -0.02 0.00 0.01 0.01 -0.00 0.10 0.01 -0.02 14 1 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.03 15 1 -0.02 0.02 -0.02 0.01 -0.01 0.01 0.05 -0.01 0.09 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 17 1 0.04 0.05 -0.02 -0.02 -0.04 0.01 -0.18 -0.13 0.07 18 1 0.02 -0.01 0.03 -0.01 0.01 -0.01 -0.11 -0.04 -0.16 19 1 -0.02 0.01 -0.04 0.01 -0.01 0.04 0.12 -0.05 0.10 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 1 -0.02 0.00 0.01 -0.00 -0.01 0.00 0.07 -0.02 -0.02 22 1 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.11 0.06 -0.01 23 1 0.02 0.02 0.02 -0.00 -0.00 -0.01 -0.07 -0.08 -0.07 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 26 1 -0.06 0.04 -0.02 0.06 -0.04 0.02 0.27 -0.16 0.08 27 1 -0.03 -0.04 -0.03 0.04 0.05 0.03 0.16 0.16 0.15 28 1 0.03 0.04 -0.00 -0.03 -0.04 0.00 -0.16 -0.19 0.02 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 30 1 -0.00 -0.01 0.03 -0.02 0.01 -0.01 0.18 -0.03 -0.20 31 1 0.00 0.03 0.01 0.02 -0.03 -0.00 -0.15 -0.13 -0.13 32 1 0.00 0.01 -0.02 -0.02 -0.03 0.01 0.11 0.13 0.03 33 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 34 1 0.01 -0.00 -0.00 -0.01 -0.02 0.06 -0.07 0.05 -0.08 35 1 -0.02 -0.01 0.02 0.01 -0.03 -0.02 0.10 0.15 -0.06 36 1 -0.02 -0.00 -0.02 0.01 0.05 0.03 0.12 -0.06 0.05 37 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 38 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 39 1 0.02 -0.02 0.00 0.00 0.01 0.01 -0.10 0.12 -0.01 40 1 -0.00 0.01 -0.04 -0.01 -0.00 -0.00 0.02 -0.04 0.25 41 1 -0.01 0.03 -0.00 0.01 0.01 -0.00 0.05 -0.19 0.02 42 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 43 1 -0.02 0.01 -0.02 -0.00 -0.01 -0.01 0.09 -0.10 0.02 44 1 0.01 -0.03 0.01 -0.02 -0.00 0.00 -0.16 0.11 -0.01 45 1 0.01 0.01 -0.03 -0.00 0.01 0.01 -0.06 0.02 0.24 46 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 47 1 -0.02 0.02 0.01 -0.03 0.03 0.01 0.11 -0.11 -0.03 48 1 0.00 0.00 -0.01 0.01 0.02 -0.02 -0.03 -0.07 0.05 49 1 -0.02 -0.01 0.02 -0.01 -0.02 0.03 0.06 0.07 -0.11 50 6 0.01 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 51 6 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 52 1 0.00 -0.17 -0.06 0.10 0.02 0.01 0.00 -0.05 -0.02 53 1 -0.04 0.04 -0.08 -0.05 0.07 0.14 -0.00 0.00 -0.02 54 1 0.04 -0.08 0.13 -0.14 -0.06 0.01 0.01 -0.02 0.04 55 6 -0.01 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 56 1 0.08 -0.14 -0.05 -0.13 -0.08 -0.04 0.03 -0.04 -0.01 57 1 -0.04 -0.09 0.12 0.20 -0.05 0.13 -0.02 -0.02 0.03 58 1 0.03 0.03 -0.09 -0.00 0.15 0.22 0.01 0.00 -0.04 59 6 0.01 -0.00 -0.01 -0.02 0.00 0.01 0.00 -0.00 -0.00 60 1 -0.17 0.01 0.04 0.24 0.09 -0.00 -0.03 -0.00 0.00 61 1 -0.01 -0.05 0.16 -0.02 -0.03 -0.20 0.00 0.00 0.02 62 1 -0.00 -0.00 -0.08 0.10 -0.07 0.17 -0.01 0.01 -0.01 63 6 0.01 0.01 -0.02 -0.01 0.01 -0.00 0.01 0.00 -0.00 64 6 0.00 0.00 -0.03 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 65 1 0.18 -0.18 0.20 0.01 -0.18 0.19 0.01 -0.01 0.01 66 1 -0.05 0.15 0.34 0.07 0.13 0.11 -0.00 0.01 0.03 67 1 -0.18 0.00 -0.11 -0.01 -0.17 -0.10 -0.02 0.00 -0.01 68 6 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 69 1 -0.02 0.04 -0.03 0.08 0.00 0.00 -0.03 0.01 -0.01 70 1 0.01 -0.03 0.02 0.04 -0.09 -0.03 -0.01 0.02 0.01 71 1 -0.03 -0.05 -0.04 -0.07 -0.03 0.04 0.01 -0.01 -0.02 72 6 0.01 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 73 1 -0.21 -0.19 0.09 0.06 0.06 -0.03 -0.07 -0.07 0.03 74 1 0.07 -0.19 -0.14 -0.03 0.06 0.04 0.02 -0.07 -0.05 75 1 -0.07 0.11 0.14 0.02 -0.01 -0.06 -0.03 0.05 0.05 76 6 -0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.00 -0.00 77 6 -0.00 0.01 -0.00 -0.01 0.00 0.02 -0.00 0.00 -0.00 78 1 -0.03 -0.04 -0.06 0.18 0.07 -0.12 -0.01 -0.01 -0.03 79 1 0.01 -0.04 0.09 -0.05 0.16 -0.14 0.00 -0.01 0.03 80 1 0.10 -0.01 0.03 -0.03 -0.20 -0.03 0.04 -0.01 0.01 81 6 -0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.00 82 1 0.02 0.07 0.22 -0.08 -0.12 -0.13 0.01 0.02 0.01 83 1 -0.14 0.13 0.01 0.16 0.12 0.05 -0.01 -0.02 -0.01 84 1 0.17 -0.05 -0.02 -0.09 0.17 -0.20 0.01 -0.02 0.02 85 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 86 1 0.18 0.15 0.12 0.16 0.14 0.07 0.01 0.01 0.02 87 1 0.14 -0.15 0.08 0.07 -0.15 0.10 0.02 -0.01 0.00 88 1 -0.07 0.12 -0.05 -0.05 0.15 0.01 -0.00 -0.00 -0.01 199 200 201 A A A Frequencies -- 1517.1601 1517.8137 1521.8731 Red. masses -- 1.0554 1.0555 1.0546 Frc consts -- 1.4313 1.4326 1.4391 IR Inten -- 8.1504 36.5466 27.2795 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 15 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 -0.00 0.03 -0.01 0.00 -0.03 0.01 -0.01 0.01 12 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.00 0.01 13 1 -0.04 -0.16 -0.00 0.04 0.17 0.01 -0.17 -0.09 0.03 14 1 0.14 0.11 -0.17 -0.16 -0.11 0.18 0.10 0.08 -0.02 15 1 -0.12 0.17 -0.10 0.13 -0.19 0.10 -0.12 0.09 -0.18 16 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 17 1 -0.06 0.10 0.02 0.07 -0.12 -0.02 -0.03 0.02 0.01 18 1 -0.03 -0.15 -0.07 0.03 0.16 0.07 -0.01 -0.06 -0.02 19 1 0.10 -0.01 -0.15 -0.11 0.01 0.17 0.04 -0.01 -0.03 20 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.01 21 1 0.11 0.02 -0.04 -0.12 -0.03 0.04 0.11 0.21 -0.03 22 1 -0.14 0.08 -0.04 0.16 -0.09 0.05 -0.10 0.09 -0.22 23 1 -0.11 -0.12 -0.06 0.13 0.14 0.07 -0.08 -0.08 0.04 24 6 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 25 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 26 1 0.01 -0.04 0.06 -0.01 0.05 -0.07 0.11 0.04 -0.15 27 1 -0.02 0.02 -0.07 0.03 -0.02 0.08 0.14 0.03 0.27 28 1 0.04 -0.08 -0.06 -0.05 0.10 0.07 -0.16 0.15 0.16 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 30 1 -0.03 0.01 0.01 0.06 -0.03 -0.01 0.09 -0.06 0.05 31 1 0.04 -0.01 0.02 -0.07 0.02 -0.03 -0.10 0.10 -0.02 32 1 -0.02 -0.03 0.02 0.05 0.07 -0.04 0.09 0.12 -0.09 33 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 34 1 0.03 -0.00 -0.02 -0.05 0.00 0.03 -0.11 0.02 0.04 35 1 -0.06 -0.02 0.05 0.08 0.04 -0.06 0.11 0.08 -0.08 36 1 -0.07 -0.01 -0.06 0.09 0.01 0.07 0.14 0.04 0.11 37 6 0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.01 38 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.01 39 1 -0.01 0.03 0.02 0.01 -0.04 -0.02 0.06 -0.03 0.03 40 1 -0.00 -0.01 0.04 -0.00 0.01 -0.05 -0.06 0.01 -0.13 41 1 0.03 -0.01 -0.01 -0.03 0.02 0.01 -0.02 0.14 -0.02 42 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 43 1 -0.05 -0.06 -0.13 0.06 0.08 0.15 -0.05 0.08 0.01 44 1 -0.12 -0.09 0.04 0.15 0.09 -0.05 0.14 -0.08 0.01 45 1 0.02 0.06 0.02 -0.02 -0.07 -0.04 0.04 -0.05 -0.18 46 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 47 1 -0.03 0.09 0.08 0.04 -0.11 -0.10 0.00 -0.06 -0.08 48 1 0.01 -0.05 -0.06 -0.01 0.06 0.08 0.00 0.08 0.06 49 1 -0.12 -0.05 0.05 0.15 0.07 -0.07 0.13 0.04 -0.02 50 6 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.00 -0.00 -0.00 51 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 52 1 0.09 -0.05 -0.02 0.07 -0.07 -0.03 -0.01 0.08 0.03 53 1 -0.07 0.08 0.11 -0.07 0.09 0.07 0.03 -0.03 0.02 54 1 -0.12 -0.09 0.06 -0.10 -0.09 0.07 -0.01 0.05 -0.07 55 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 56 1 -0.06 -0.06 -0.02 -0.04 -0.06 -0.02 0.00 -0.02 -0.01 57 1 0.14 -0.03 0.08 0.11 -0.03 0.07 0.01 -0.02 0.03 58 1 0.01 0.11 0.12 0.01 0.10 0.09 -0.00 0.01 0.01 59 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 60 1 -0.12 0.09 0.06 -0.10 0.07 0.05 0.04 0.01 -0.00 61 1 -0.06 -0.17 0.12 -0.05 -0.13 0.10 -0.00 -0.01 -0.03 62 1 0.12 -0.09 -0.01 0.09 -0.07 -0.02 0.02 -0.01 0.03 63 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 64 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 65 1 0.02 0.01 -0.01 0.02 0.01 -0.01 0.09 -0.01 0.02 66 1 -0.03 -0.02 0.02 -0.02 -0.01 0.02 -0.07 0.00 0.12 67 1 -0.04 0.03 -0.01 -0.03 0.02 -0.01 -0.09 0.07 -0.02 68 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.00 69 1 0.10 -0.11 0.11 0.08 -0.10 0.10 -0.03 -0.04 0.04 70 1 -0.00 0.03 -0.07 -0.00 0.03 -0.06 -0.04 0.11 -0.02 71 1 0.03 0.10 0.16 0.03 0.09 0.14 0.09 0.06 0.00 72 6 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 73 1 0.05 0.14 -0.09 0.03 0.11 -0.07 -0.09 0.06 -0.06 74 1 0.05 0.12 0.13 0.05 0.10 0.10 0.14 0.05 0.10 75 1 0.01 -0.09 0.03 0.01 -0.07 0.03 -0.04 -0.06 0.19 76 6 -0.01 0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 77 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 78 1 -0.08 -0.05 0.01 -0.06 -0.05 -0.02 -0.00 0.03 0.07 79 1 0.02 -0.06 0.10 0.01 -0.04 0.10 0.00 0.00 -0.06 80 1 0.05 0.08 0.02 0.07 0.05 0.02 -0.08 0.03 -0.02 81 6 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 82 1 0.07 0.06 -0.05 0.06 0.05 -0.05 -0.02 -0.01 0.03 83 1 -0.01 -0.16 -0.04 -0.01 -0.15 -0.04 0.01 0.07 0.02 84 1 -0.01 -0.08 0.13 -0.01 -0.07 0.11 0.02 0.03 -0.05 85 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 86 1 -0.03 -0.01 0.13 -0.02 -0.00 0.13 -0.03 -0.03 -0.08 87 1 0.19 -0.00 -0.08 0.19 -0.01 -0.07 -0.12 0.04 0.02 88 1 0.01 -0.17 -0.13 0.01 -0.15 -0.13 0.01 0.03 0.06 202 203 204 A A A Frequencies -- 1522.6506 1525.1230 1526.0641 Red. masses -- 1.0551 1.0521 1.0516 Frc consts -- 1.4412 1.4419 1.4429 IR Inten -- 23.6577 1.7660 8.7050 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 15 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.11 0.06 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 14 1 -0.07 -0.05 0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 15 1 0.08 -0.06 0.11 -0.01 0.01 -0.01 0.01 -0.01 -0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.02 -0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.02 0.00 18 1 0.00 0.06 0.02 0.00 -0.03 -0.01 -0.00 0.04 0.01 19 1 -0.05 0.01 0.03 0.03 -0.01 -0.02 -0.03 0.00 0.04 20 6 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 21 1 -0.06 -0.09 0.02 -0.01 -0.07 0.00 0.01 0.10 -0.00 22 1 0.07 -0.05 0.09 -0.01 -0.01 0.07 0.02 0.01 -0.10 23 1 0.05 0.06 -0.00 -0.01 -0.01 -0.03 0.02 0.02 0.04 24 6 0.01 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.02 -0.01 25 6 0.01 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.01 26 1 -0.10 0.04 0.01 0.02 -0.08 0.13 0.04 0.08 -0.17 27 1 -0.08 -0.06 -0.11 -0.04 0.04 -0.13 0.11 -0.00 0.22 28 1 0.08 0.02 -0.04 0.05 -0.16 -0.10 -0.11 0.20 0.15 29 6 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 30 1 -0.01 -0.02 0.08 0.04 0.04 -0.21 -0.07 -0.03 0.24 31 1 0.01 0.10 0.04 -0.02 -0.23 -0.10 0.04 0.23 0.11 32 1 0.02 0.04 -0.04 -0.01 -0.04 0.11 -0.01 0.00 -0.11 33 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 34 1 0.02 0.01 -0.04 0.05 -0.01 -0.01 -0.06 0.01 0.04 35 1 -0.03 0.00 0.02 -0.04 -0.03 0.03 0.06 0.02 -0.05 36 1 -0.03 -0.04 -0.04 -0.05 -0.01 -0.04 0.06 0.03 0.06 37 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 38 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.04 -0.04 0.06 -0.03 0.02 -0.05 0.03 -0.02 40 1 0.05 -0.01 0.13 -0.02 0.01 -0.08 0.02 -0.01 0.08 41 1 0.02 -0.14 0.02 -0.01 0.09 -0.02 0.00 -0.08 0.02 42 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 43 1 0.04 -0.09 -0.03 -0.01 0.07 0.05 0.01 -0.07 -0.05 44 1 -0.15 0.07 -0.00 0.12 -0.02 -0.01 -0.12 0.02 0.01 45 1 -0.03 0.05 0.17 0.02 -0.05 -0.11 -0.01 0.04 0.11 46 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 47 1 0.04 0.05 0.10 -0.04 -0.06 -0.12 0.03 0.07 0.12 48 1 -0.02 -0.16 -0.06 0.02 0.18 0.07 -0.02 -0.18 -0.07 49 1 -0.18 -0.03 -0.01 0.20 0.05 -0.00 -0.21 -0.05 0.01 50 6 -0.00 -0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 51 6 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 52 1 -0.01 0.12 0.04 0.08 -0.12 -0.04 0.08 -0.17 -0.06 53 1 0.01 -0.01 0.04 -0.07 0.08 0.05 -0.07 0.08 0.02 54 1 -0.04 0.07 -0.11 -0.07 -0.11 0.11 -0.04 -0.14 0.16 55 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 -0.01 -0.05 -0.02 -0.05 -0.05 -0.02 -0.04 -0.01 -0.01 57 1 0.04 -0.03 0.05 0.07 -0.02 0.05 0.04 -0.00 0.01 58 1 0.00 0.03 0.03 0.00 0.05 0.06 -0.00 0.03 0.04 59 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 60 1 0.03 0.04 0.01 -0.12 0.13 0.08 -0.12 0.09 0.06 61 1 -0.02 -0.06 -0.02 -0.08 -0.22 0.14 -0.06 -0.16 0.13 62 1 0.06 -0.05 0.04 0.17 -0.12 0.01 0.12 -0.09 -0.01 63 6 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 64 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 65 1 0.13 -0.01 0.03 -0.01 -0.00 -0.00 -0.07 0.01 -0.02 66 1 -0.12 -0.01 0.19 -0.02 -0.01 0.01 0.04 -0.01 -0.08 67 1 -0.15 0.12 -0.03 -0.01 0.01 -0.00 0.06 -0.05 0.01 68 6 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 69 1 -0.05 -0.06 0.06 -0.07 0.06 -0.06 -0.02 0.08 -0.08 70 1 -0.05 0.16 -0.03 -0.01 0.02 0.03 0.02 -0.07 0.04 71 1 0.13 0.09 -0.00 0.01 -0.04 -0.10 -0.06 -0.07 -0.07 72 6 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.02 73 1 -0.13 0.11 -0.09 0.02 -0.05 0.04 0.12 -0.08 0.07 74 1 0.22 0.08 0.17 -0.04 -0.04 -0.05 -0.16 -0.06 -0.12 75 1 -0.05 -0.11 0.29 0.01 0.03 -0.06 0.05 0.07 -0.24 76 6 0.02 -0.01 0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 77 6 0.01 -0.01 -0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.01 78 1 -0.02 0.05 0.15 -0.08 0.06 0.26 -0.05 0.03 0.16 79 1 0.00 -0.01 -0.11 0.02 -0.04 -0.13 0.01 -0.03 -0.06 80 1 -0.16 0.08 -0.03 -0.24 0.18 -0.04 -0.13 0.12 -0.02 81 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 82 1 -0.03 -0.02 0.04 -0.04 -0.03 0.03 -0.02 -0.02 0.01 83 1 0.01 0.10 0.03 0.00 0.06 0.02 -0.01 0.01 0.00 84 1 0.04 0.04 -0.08 0.01 0.03 -0.05 -0.01 0.01 -0.01 85 6 0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 86 1 -0.06 -0.06 -0.15 -0.06 -0.06 -0.18 -0.02 -0.02 -0.09 87 1 -0.20 0.07 0.02 -0.23 0.08 0.03 -0.11 0.04 0.01 88 1 0.02 0.06 0.11 0.02 0.09 0.14 0.01 0.05 0.06 205 206 207 A A A Frequencies -- 2998.6559 2999.0018 3000.4145 Red. masses -- 1.0387 1.0385 1.0398 Frc consts -- 5.5029 5.5029 5.5150 IR Inten -- 31.3315 22.8355 19.2417 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 15 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 0.01 0.00 -0.00 -0.03 -0.03 -0.00 -0.00 -0.00 13 1 -0.02 0.01 -0.09 0.11 -0.08 0.62 0.00 -0.00 0.03 14 1 0.06 -0.06 0.01 -0.38 0.39 -0.07 -0.02 0.02 -0.00 15 1 -0.04 -0.01 0.02 0.30 0.10 -0.17 0.01 0.00 -0.01 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.04 0.00 0.00 0.00 18 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 0.01 0.02 0.01 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 21 1 0.01 -0.00 0.03 -0.07 0.00 -0.16 0.01 -0.00 0.02 22 1 -0.01 -0.01 -0.00 0.02 0.05 0.02 -0.00 -0.01 -0.00 23 1 -0.01 0.01 -0.00 0.06 -0.06 0.01 -0.01 0.01 -0.00 24 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.01 27 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 28 1 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 29 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.04 -0.08 -0.02 0.01 0.02 0.00 -0.00 -0.01 -0.00 31 1 0.03 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.04 0.03 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 33 6 -0.01 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -0.11 -0.29 -0.11 -0.02 -0.07 -0.02 0.00 0.00 0.00 35 1 0.10 -0.02 0.12 0.02 -0.00 0.03 -0.00 0.00 -0.00 36 1 0.09 0.08 -0.13 0.02 0.02 -0.03 -0.00 -0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 38 6 -0.00 -0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 39 1 0.01 0.01 -0.01 -0.12 -0.12 0.16 -0.01 -0.01 0.01 40 1 0.00 -0.01 -0.00 -0.01 0.12 0.02 -0.00 0.01 0.00 41 1 0.01 0.00 0.02 -0.05 -0.03 -0.13 -0.00 -0.00 -0.01 42 6 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 43 1 0.10 0.06 -0.07 -0.03 -0.02 0.02 -0.00 -0.00 0.00 44 1 0.00 0.01 0.04 -0.00 -0.01 -0.04 -0.00 -0.00 -0.00 45 1 -0.05 0.02 -0.02 0.02 -0.01 0.01 0.00 -0.00 0.00 46 6 -0.01 0.02 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.00 47 1 -0.34 -0.43 0.29 -0.05 -0.06 0.04 0.00 0.00 -0.00 48 1 0.51 -0.09 0.07 0.07 -0.01 0.01 -0.00 0.00 -0.00 49 1 -0.08 0.32 0.12 -0.01 0.05 0.02 0.00 -0.00 -0.00 50 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 52 1 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.09 -0.23 53 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.12 -0.12 0.01 54 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.07 0.06 55 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 56 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.06 57 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 58 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.01 59 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 60 1 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.09 -0.24 0.45 61 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.29 0.10 -0.01 62 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.28 0.35 -0.04 63 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 64 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 65 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 66 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 67 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 68 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 69 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 70 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 71 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 72 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 73 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 74 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 75 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 77 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 78 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.03 0.01 79 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 80 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.03 81 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 0.00 82 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.30 -0.34 0.09 83 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.06 -0.24 84 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.17 0.11 85 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 86 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.04 0.00 87 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 88 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.01 -0.01 208 209 210 A A A Frequencies -- 3001.3528 3001.9121 3002.9394 Red. masses -- 1.0385 1.0430 1.0429 Frc consts -- 5.5119 5.5376 5.5408 IR Inten -- 30.9281 3.8129 32.5867 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 15 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 0.01 -0.01 0.00 -0.04 0.00 -0.00 0.00 14 1 -0.00 0.00 -0.00 0.02 -0.02 0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 17 1 0.01 0.00 0.02 -0.07 -0.02 -0.22 0.02 0.00 0.05 18 1 0.01 0.00 -0.01 -0.09 -0.02 0.07 0.02 0.00 -0.02 19 1 -0.00 -0.01 -0.00 0.05 0.12 0.02 -0.01 -0.03 -0.01 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.04 22 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.01 0.01 0.00 23 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 0.02 0.03 -0.00 -0.00 -0.00 -0.00 26 1 0.02 0.04 0.03 -0.15 -0.36 -0.23 0.01 0.03 0.02 27 1 0.02 -0.01 -0.01 -0.18 0.12 0.09 0.01 -0.01 -0.01 28 1 -0.01 0.01 -0.02 0.12 -0.06 0.17 -0.01 0.00 -0.01 29 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.01 0.00 0.00 30 1 -0.03 -0.06 -0.01 0.23 0.50 0.11 -0.04 -0.09 -0.02 31 1 0.01 0.01 -0.02 -0.11 -0.07 0.16 0.02 0.01 -0.03 32 1 -0.03 0.03 0.01 0.23 -0.21 -0.06 -0.04 0.04 0.01 33 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 34 1 0.00 0.01 0.01 -0.06 -0.17 -0.06 0.04 0.12 0.05 35 1 -0.00 0.00 -0.01 0.06 -0.01 0.07 -0.04 0.01 -0.05 36 1 -0.00 -0.00 0.01 0.04 0.04 -0.06 -0.03 -0.03 0.04 37 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.03 0.03 -0.04 0.02 0.02 -0.02 40 1 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 41 1 -0.00 -0.00 -0.00 0.01 0.01 0.03 0.01 0.00 0.02 42 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 46 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.02 48 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.01 0.01 49 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 50 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 52 1 0.00 0.00 -0.01 -0.00 -0.01 0.03 -0.02 -0.10 0.29 53 1 -0.01 -0.01 0.00 0.02 0.02 -0.00 0.14 0.14 -0.01 54 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.09 -0.08 55 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 56 1 0.00 -0.00 0.01 -0.00 -0.03 0.09 -0.01 -0.13 0.39 57 1 0.00 -0.01 -0.00 0.01 -0.04 -0.03 0.04 -0.15 -0.12 58 1 -0.01 0.00 -0.00 -0.04 0.02 -0.01 -0.19 0.08 -0.05 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 60 1 -0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.04 0.12 -0.21 61 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.11 -0.04 0.01 62 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.13 -0.17 0.02 63 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 6 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 65 1 -0.05 0.27 0.26 -0.01 0.05 0.05 0.01 -0.03 -0.03 66 1 0.13 -0.15 0.08 0.02 -0.03 0.01 -0.01 0.02 -0.01 67 1 0.08 0.08 -0.16 0.02 0.01 -0.03 -0.00 -0.01 0.01 68 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 69 1 -0.00 0.06 0.05 0.00 -0.09 -0.08 0.00 -0.02 -0.02 70 1 -0.04 -0.01 -0.01 0.08 0.03 0.02 0.01 0.00 0.00 71 1 0.03 -0.04 0.02 -0.02 0.03 -0.01 -0.00 0.01 -0.00 72 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 73 1 0.00 -0.01 -0.02 -0.01 0.07 0.11 -0.01 0.09 0.15 74 1 -0.00 -0.01 0.01 0.02 0.04 -0.04 0.04 0.06 -0.08 75 1 0.01 0.00 0.00 -0.06 -0.02 -0.02 -0.09 -0.03 -0.03 76 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 77 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 78 1 0.07 -0.09 0.05 0.01 -0.01 0.01 -0.00 0.00 -0.00 79 1 -0.05 -0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 80 1 0.01 0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.01 81 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 0.00 82 1 -0.04 0.05 -0.01 0.04 -0.04 0.01 0.33 -0.37 0.10 83 1 -0.00 -0.01 0.02 0.00 0.01 -0.03 0.01 0.06 -0.23 84 1 -0.01 -0.03 -0.02 0.00 0.02 0.01 0.05 0.17 0.12 85 6 0.00 -0.03 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 86 1 -0.36 0.44 0.00 -0.04 0.05 0.00 -0.02 0.03 0.00 87 1 -0.11 -0.24 -0.22 -0.01 -0.03 -0.02 -0.01 -0.02 -0.01 88 1 0.48 0.16 -0.15 0.05 0.02 -0.02 0.03 0.01 -0.01 211 212 213 A A A Frequencies -- 3003.1739 3003.9461 3004.5437 Red. masses -- 1.0441 1.0432 1.0433 Frc consts -- 5.5480 5.5462 5.5488 IR Inten -- 95.9080 82.1399 38.0191 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 15 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 13 1 0.02 -0.01 0.09 -0.00 0.00 -0.01 -0.01 0.01 -0.08 14 1 -0.05 0.05 -0.01 0.00 -0.00 0.00 0.05 -0.05 0.01 15 1 0.03 0.01 -0.02 -0.00 0.00 0.00 -0.02 -0.01 0.01 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.03 17 1 0.02 0.00 0.05 0.02 0.01 0.07 0.17 0.04 0.54 18 1 0.02 0.00 -0.01 0.03 0.01 -0.02 0.21 0.05 -0.17 19 1 -0.01 -0.03 -0.00 -0.01 -0.04 -0.01 -0.10 -0.26 -0.05 20 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 21 1 -0.00 -0.00 -0.00 0.02 -0.00 0.04 0.04 -0.00 0.09 22 1 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 -0.01 23 1 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.04 0.03 -0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 -0.04 -0.11 -0.07 0.02 0.05 0.04 0.02 0.04 0.03 27 1 -0.06 0.04 0.03 0.02 -0.01 -0.01 0.03 -0.02 -0.01 28 1 0.04 -0.02 0.05 -0.02 0.01 -0.03 -0.03 0.02 -0.04 29 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 30 1 0.06 0.12 0.03 -0.02 -0.05 -0.01 0.14 0.30 0.07 31 1 -0.02 -0.01 0.03 0.01 0.01 -0.01 -0.07 -0.04 0.10 32 1 0.05 -0.05 -0.01 -0.02 0.02 0.01 0.14 -0.13 -0.04 33 6 0.01 -0.04 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 0.22 0.61 0.22 -0.01 -0.02 -0.01 0.01 0.03 0.01 35 1 -0.19 0.04 -0.24 0.01 -0.00 0.01 -0.02 0.00 -0.02 36 1 -0.14 -0.14 0.21 0.01 0.01 -0.01 -0.00 -0.00 0.01 37 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 6 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.03 0.00 -0.01 39 1 0.12 0.11 -0.15 -0.05 -0.05 0.06 -0.22 -0.21 0.29 40 1 0.01 -0.12 -0.02 -0.00 0.04 0.01 -0.02 0.20 0.03 41 1 0.03 0.02 0.10 -0.01 -0.01 -0.04 -0.07 -0.05 -0.19 42 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.08 0.05 -0.07 -0.01 -0.00 0.00 0.06 0.04 -0.05 44 1 0.00 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.01 0.03 45 1 -0.05 0.02 -0.01 0.00 -0.00 0.00 -0.04 0.01 -0.01 46 6 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 -0.15 -0.20 0.13 0.01 0.01 -0.01 -0.02 -0.03 0.02 48 1 0.23 -0.04 0.03 -0.01 0.00 -0.00 0.03 -0.01 0.01 49 1 -0.03 0.11 0.04 0.00 -0.00 -0.00 -0.00 0.01 0.00 50 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 51 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 52 1 0.00 0.02 -0.06 0.01 0.07 -0.19 -0.00 -0.00 0.00 53 1 -0.03 -0.03 0.00 -0.10 -0.10 0.01 -0.00 0.00 -0.00 54 1 -0.01 0.02 0.02 -0.02 0.06 0.05 -0.00 -0.00 -0.00 55 6 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.00 0.00 56 1 0.00 0.01 -0.03 -0.01 -0.17 0.51 0.00 0.02 -0.07 57 1 -0.00 0.01 0.01 0.06 -0.20 -0.16 -0.01 0.03 0.02 58 1 0.01 -0.01 0.00 -0.22 0.09 -0.06 0.03 -0.01 0.01 59 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 60 1 0.01 -0.03 0.05 0.02 -0.05 0.10 -0.01 0.02 -0.03 61 1 -0.02 0.01 -0.00 -0.04 0.02 -0.00 0.02 -0.01 0.00 62 1 0.03 0.04 -0.00 0.06 0.07 -0.01 -0.02 -0.03 0.00 63 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 64 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 65 1 -0.00 0.02 0.02 -0.04 0.20 0.20 0.00 -0.01 -0.01 66 1 0.01 -0.01 0.00 0.08 -0.10 0.05 -0.00 0.00 -0.00 67 1 0.00 0.00 -0.01 0.06 0.06 -0.13 -0.00 -0.00 0.01 68 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 69 1 0.00 -0.02 -0.02 0.00 -0.06 -0.06 0.00 -0.06 -0.06 70 1 0.02 0.01 0.00 0.03 0.01 0.01 0.05 0.02 0.01 71 1 -0.01 0.01 -0.00 -0.02 0.03 -0.01 -0.02 0.02 -0.01 72 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 73 1 -0.00 0.01 0.01 -0.02 0.14 0.23 0.00 -0.01 -0.02 74 1 0.00 0.00 -0.00 0.05 0.09 -0.11 -0.01 -0.01 0.01 75 1 -0.01 -0.00 -0.00 -0.13 -0.05 -0.04 0.02 0.01 0.01 76 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 77 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 78 1 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 79 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 80 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 81 6 0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 82 1 -0.07 0.08 -0.02 -0.21 0.24 -0.07 0.04 -0.04 0.01 83 1 -0.00 -0.01 0.05 -0.00 -0.04 0.13 0.00 0.01 -0.02 84 1 -0.01 -0.04 -0.03 -0.03 -0.12 -0.08 0.01 0.02 0.01 85 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 86 1 0.00 -0.00 -0.00 0.10 -0.12 -0.00 -0.01 0.02 0.00 87 1 0.00 0.00 0.00 0.03 0.06 0.05 -0.00 -0.01 -0.01 88 1 -0.01 -0.00 0.00 -0.13 -0.04 0.04 0.02 0.01 -0.01 214 215 216 A A A Frequencies -- 3005.4867 3005.7677 3006.3909 Red. masses -- 1.0428 1.0436 1.0423 Frc consts -- 5.5500 5.5553 5.5503 IR Inten -- 187.8443 56.1969 12.7195 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 15 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.01 -0.00 0.04 -0.02 0.02 -0.12 -0.01 0.01 -0.04 14 1 -0.02 0.02 -0.00 0.07 -0.07 0.01 0.03 -0.03 0.01 15 1 0.01 0.00 -0.00 -0.04 -0.01 0.02 -0.02 -0.01 0.01 16 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 17 1 0.05 0.01 0.16 -0.08 -0.02 -0.26 0.05 0.01 0.16 18 1 0.06 0.01 -0.05 -0.09 -0.02 0.08 0.06 0.01 -0.05 19 1 -0.03 -0.08 -0.02 0.05 0.13 0.03 -0.03 -0.07 -0.01 20 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.02 21 1 -0.06 0.00 -0.16 0.03 -0.00 0.08 -0.10 0.00 -0.26 22 1 0.02 0.05 0.02 -0.01 -0.02 -0.01 0.04 0.09 0.03 23 1 0.07 -0.07 0.01 -0.03 0.03 -0.00 0.11 -0.11 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 26 1 0.03 0.08 0.05 -0.08 -0.19 -0.12 -0.03 -0.06 -0.04 27 1 0.05 -0.03 -0.02 -0.10 0.07 0.05 -0.04 0.03 0.02 28 1 -0.03 0.02 -0.04 0.07 -0.04 0.10 0.02 -0.01 0.03 29 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 30 1 0.03 0.08 0.02 -0.08 -0.19 -0.04 -0.04 -0.08 -0.02 31 1 -0.02 -0.01 0.03 0.04 0.03 -0.06 0.02 0.01 -0.03 32 1 0.04 -0.04 -0.01 -0.09 0.08 0.03 -0.04 0.04 0.01 33 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 34 1 -0.03 -0.08 -0.03 0.06 0.16 0.06 -0.01 -0.04 -0.01 35 1 0.02 -0.00 0.03 -0.05 0.01 -0.06 0.01 -0.00 0.01 36 1 0.02 0.02 -0.02 -0.04 -0.04 0.05 0.01 0.01 -0.01 37 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 6 -0.02 -0.00 0.01 0.03 0.01 -0.01 -0.00 -0.00 0.00 39 1 0.14 0.13 -0.17 -0.27 -0.26 0.35 0.02 0.02 -0.02 40 1 0.01 -0.12 -0.02 -0.02 0.24 0.03 0.00 -0.01 -0.00 41 1 0.04 0.03 0.11 -0.07 -0.05 -0.22 0.00 0.00 0.01 42 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 43 1 -0.04 -0.03 0.03 0.14 0.09 -0.11 -0.02 -0.01 0.02 44 1 -0.00 -0.00 -0.02 0.01 0.01 0.07 -0.00 -0.00 -0.01 45 1 0.03 -0.01 0.01 -0.09 0.03 -0.03 0.01 -0.00 0.00 46 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 48 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 49 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 50 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 51 6 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.02 52 1 -0.02 -0.12 0.34 -0.02 -0.09 0.24 -0.02 -0.10 0.29 53 1 0.17 0.17 -0.02 0.12 0.12 -0.01 0.15 0.15 -0.01 54 1 0.03 -0.10 -0.09 0.02 -0.07 -0.06 0.03 -0.10 -0.08 55 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 56 1 0.00 0.04 -0.13 0.00 0.03 -0.09 -0.00 0.02 -0.06 57 1 -0.01 0.05 0.04 -0.01 0.03 0.03 -0.01 0.01 0.01 58 1 0.06 -0.02 0.02 0.04 -0.02 0.01 0.03 -0.01 0.01 59 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 60 1 0.03 -0.07 0.13 0.02 -0.05 0.10 0.04 -0.12 0.22 61 1 -0.08 0.03 -0.00 -0.06 0.02 -0.00 -0.13 0.04 -0.00 62 1 0.08 0.11 -0.01 0.06 0.08 -0.01 0.14 0.17 -0.02 63 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 64 6 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 65 1 -0.07 0.36 0.35 -0.03 0.14 0.14 0.04 -0.21 -0.21 66 1 0.14 -0.17 0.08 0.05 -0.07 0.03 -0.08 0.10 -0.05 67 1 0.10 0.10 -0.21 0.04 0.04 -0.08 -0.06 -0.06 0.13 68 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 69 1 0.00 -0.02 -0.02 -0.00 0.04 0.04 0.00 -0.05 -0.04 70 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.02 0.01 0.00 71 1 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 72 6 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 73 1 0.01 -0.05 -0.09 0.00 -0.00 -0.01 -0.03 0.21 0.35 74 1 -0.02 -0.03 0.04 0.00 -0.00 0.00 0.07 0.11 -0.14 75 1 0.05 0.02 0.02 -0.01 -0.00 -0.00 -0.19 -0.07 -0.06 76 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 77 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 78 1 -0.03 0.05 -0.02 -0.01 0.02 -0.01 0.05 -0.07 0.04 79 1 0.03 0.01 -0.00 0.01 0.00 -0.00 -0.04 -0.01 0.00 80 1 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.05 81 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 82 1 0.04 -0.05 0.01 0.00 -0.00 0.00 -0.15 0.18 -0.05 83 1 0.00 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.02 0.10 84 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.08 -0.05 85 6 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 86 1 0.13 -0.16 -0.00 0.06 -0.07 -0.00 -0.09 0.11 -0.00 87 1 0.03 0.07 0.06 0.01 0.03 0.03 -0.02 -0.05 -0.04 88 1 -0.17 -0.06 0.05 -0.07 -0.02 0.02 0.11 0.04 -0.04 217 218 219 A A A Frequencies -- 3007.4211 3008.0049 3008.3501 Red. masses -- 1.0439 1.0459 1.0453 Frc consts -- 5.5627 5.5757 5.5739 IR Inten -- 65.2806 212.6606 89.8639 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 15 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.02 -0.01 0.10 0.01 -0.01 0.05 0.01 -0.00 0.04 14 1 -0.07 0.07 -0.01 -0.02 0.02 -0.01 -0.02 0.03 -0.00 15 1 0.05 0.02 -0.03 0.01 0.00 -0.01 0.02 0.01 -0.01 16 6 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 17 1 -0.04 -0.01 -0.13 -0.06 -0.01 -0.18 -0.01 -0.00 -0.04 18 1 -0.05 -0.01 0.04 -0.07 -0.01 0.05 -0.02 -0.00 0.01 19 1 0.02 0.05 0.01 0.03 0.07 0.01 0.01 0.01 0.00 20 6 0.01 -0.00 -0.04 -0.00 0.00 0.01 0.00 -0.00 -0.01 21 1 0.23 -0.01 0.58 -0.03 0.00 -0.08 0.05 -0.00 0.13 22 1 -0.10 -0.21 -0.06 0.01 0.02 0.01 -0.02 -0.05 -0.01 23 1 -0.24 0.24 -0.03 0.03 -0.03 0.00 -0.05 0.05 -0.01 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 26 1 0.07 0.17 0.11 0.11 0.28 0.18 0.04 0.09 0.06 27 1 0.09 -0.06 -0.04 0.14 -0.10 -0.07 0.06 -0.04 -0.03 28 1 -0.06 0.03 -0.08 -0.09 0.04 -0.12 -0.03 0.02 -0.05 29 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 30 1 0.03 0.07 0.02 0.05 0.10 0.02 0.09 0.19 0.04 31 1 -0.02 -0.01 0.02 -0.03 -0.02 0.04 -0.04 -0.03 0.06 32 1 0.04 -0.03 -0.01 0.06 -0.05 -0.02 0.08 -0.07 -0.02 33 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 35 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 37 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 0.02 0.02 -0.03 0.03 0.02 -0.03 0.02 0.02 -0.02 40 1 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 41 1 0.00 0.00 0.02 0.01 0.00 0.02 0.00 0.00 0.01 42 6 0.01 0.01 -0.01 -0.02 -0.04 0.02 -0.00 -0.01 0.00 43 1 -0.15 -0.10 0.12 0.48 0.31 -0.37 0.10 0.06 -0.08 44 1 -0.01 -0.01 -0.07 0.02 0.04 0.22 0.00 0.01 0.04 45 1 0.09 -0.03 0.03 -0.29 0.10 -0.08 -0.06 0.02 -0.02 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 47 1 -0.02 -0.02 0.02 0.05 0.06 -0.04 0.01 0.01 -0.01 48 1 0.03 -0.01 0.00 -0.08 0.02 -0.01 -0.01 0.00 -0.00 49 1 -0.00 0.02 0.01 0.01 -0.05 -0.02 0.00 -0.01 -0.00 50 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 51 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.02 52 1 -0.01 -0.07 0.19 0.00 0.01 -0.02 -0.02 -0.10 0.26 53 1 0.08 0.08 -0.01 -0.01 -0.01 0.00 0.13 0.13 -0.01 54 1 0.02 -0.06 -0.05 -0.00 0.00 0.00 0.02 -0.08 -0.07 55 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.02 56 1 0.00 0.04 -0.13 0.00 0.02 -0.07 -0.01 -0.11 0.33 57 1 -0.01 0.04 0.03 -0.01 0.02 0.02 0.03 -0.10 -0.08 58 1 0.06 -0.02 0.02 0.03 -0.01 0.01 -0.14 0.06 -0.04 59 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 60 1 0.01 -0.03 0.05 -0.00 0.00 -0.01 0.03 -0.07 0.13 61 1 -0.04 0.01 -0.00 0.00 -0.00 0.00 -0.08 0.03 -0.00 62 1 0.04 0.05 -0.01 -0.00 -0.01 0.00 0.09 0.11 -0.01 63 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 65 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.14 -0.13 66 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.06 -0.03 67 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.04 -0.03 0.07 68 6 -0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 69 1 0.01 -0.14 -0.14 0.01 -0.15 -0.14 -0.01 0.30 0.29 70 1 0.09 0.03 0.02 0.10 0.04 0.02 -0.17 -0.06 -0.04 71 1 -0.04 0.05 -0.02 -0.04 0.05 -0.02 0.08 -0.11 0.04 72 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 73 1 -0.02 0.13 0.21 -0.01 0.07 0.12 0.03 -0.18 -0.30 74 1 0.04 0.06 -0.08 0.02 0.03 -0.04 -0.05 -0.08 0.11 75 1 -0.10 -0.04 -0.03 -0.04 -0.02 -0.01 0.16 0.06 0.05 76 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 77 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 78 1 0.01 -0.02 0.01 0.01 -0.01 0.00 0.05 -0.07 0.04 79 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.00 80 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.04 81 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 82 1 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.12 0.13 -0.04 83 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.07 84 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.06 -0.04 85 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 86 1 -0.02 0.02 -0.00 -0.01 0.02 0.00 -0.02 0.03 -0.00 87 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 88 1 0.02 0.01 -0.01 0.02 0.00 -0.00 0.03 0.01 -0.01 220 221 222 A A A Frequencies -- 3010.9356 3012.7143 3016.0277 Red. masses -- 1.0452 1.0459 1.0457 Frc consts -- 5.5826 5.5930 5.6046 IR Inten -- 53.5606 205.5039 48.8293 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.03 -0.02 0.14 -0.01 0.01 -0.05 0.00 -0.00 0.01 14 1 -0.09 0.10 -0.02 0.03 -0.04 0.01 -0.01 0.01 -0.00 15 1 0.06 0.02 -0.03 -0.02 -0.01 0.01 0.00 0.00 -0.00 16 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 17 1 0.09 0.02 0.28 -0.04 -0.01 -0.12 0.01 0.00 0.02 18 1 0.10 0.02 -0.08 -0.04 -0.01 0.03 0.01 0.00 -0.01 19 1 -0.04 -0.11 -0.02 0.02 0.04 0.01 -0.00 -0.01 -0.00 20 6 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 21 1 0.11 -0.00 0.29 -0.04 0.00 -0.11 0.01 -0.00 0.02 22 1 -0.04 -0.09 -0.03 0.02 0.03 0.01 -0.00 -0.01 -0.00 23 1 -0.12 0.12 -0.01 0.05 -0.05 0.01 -0.01 0.01 -0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.01 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 26 1 -0.11 -0.27 -0.18 0.07 0.18 0.11 -0.01 -0.03 -0.02 27 1 -0.15 0.10 0.07 0.09 -0.06 -0.04 -0.01 0.01 0.01 28 1 0.09 -0.04 0.12 -0.06 0.03 -0.08 0.01 -0.00 0.01 29 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 30 1 -0.07 -0.15 -0.03 0.09 0.21 0.05 -0.02 -0.04 -0.01 31 1 0.03 0.02 -0.05 -0.04 -0.03 0.06 0.01 0.00 -0.01 32 1 -0.08 0.08 0.02 0.07 -0.06 -0.02 -0.01 0.01 0.00 33 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 -0.05 -0.14 -0.05 0.02 0.06 0.02 -0.00 -0.01 -0.00 35 1 0.04 -0.01 0.04 -0.01 0.00 -0.02 0.00 -0.00 0.00 36 1 0.03 0.03 -0.04 -0.01 -0.01 0.01 0.00 0.00 -0.00 37 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 6 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.12 0.11 -0.15 -0.04 -0.04 0.06 0.01 0.01 -0.01 40 1 0.01 -0.10 -0.01 -0.00 0.04 0.01 0.00 -0.01 -0.00 41 1 0.03 0.02 0.08 -0.01 -0.01 -0.03 0.00 0.00 0.01 42 6 -0.01 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 43 1 0.25 0.16 -0.19 -0.08 -0.05 0.06 0.01 0.01 -0.01 44 1 0.01 0.02 0.11 -0.00 -0.01 -0.03 0.00 0.00 0.01 45 1 -0.15 0.05 -0.04 0.05 -0.02 0.01 -0.01 0.00 -0.00 46 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 0.06 0.08 -0.05 -0.02 -0.03 0.02 0.00 0.00 -0.00 48 1 -0.10 0.02 -0.02 0.04 -0.01 0.01 -0.01 0.00 -0.00 49 1 0.01 -0.05 -0.02 -0.00 0.02 0.01 0.00 -0.00 -0.00 50 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.00 0.01 -0.04 0.00 0.03 -0.07 -0.00 -0.02 0.06 53 1 -0.02 -0.02 0.00 -0.04 -0.04 0.00 0.04 0.03 -0.00 54 1 -0.00 0.01 0.01 -0.00 0.01 0.01 0.01 -0.02 -0.02 55 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 56 1 0.00 0.03 -0.08 0.00 0.05 -0.14 -0.00 -0.03 0.09 57 1 -0.01 0.02 0.02 -0.01 0.03 0.03 0.01 -0.02 -0.02 58 1 0.03 -0.01 0.01 0.06 -0.02 0.02 -0.03 0.01 -0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 60 1 -0.01 0.01 -0.03 -0.01 0.01 -0.03 0.01 -0.04 0.07 61 1 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.00 62 1 -0.02 -0.02 0.00 -0.02 -0.03 0.00 0.05 0.06 -0.01 63 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 64 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 65 1 -0.01 0.04 0.03 -0.01 0.05 0.04 0.01 -0.06 -0.06 66 1 0.01 -0.01 0.01 0.02 -0.02 0.01 -0.02 0.02 -0.01 67 1 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.02 -0.02 0.03 68 6 0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 69 1 -0.01 0.21 0.21 -0.02 0.40 0.39 0.01 -0.14 -0.13 70 1 -0.14 -0.05 -0.03 -0.25 -0.09 -0.05 0.09 0.03 0.02 71 1 0.06 -0.08 0.03 0.11 -0.15 0.06 -0.03 0.04 -0.02 72 6 0.01 -0.01 -0.00 0.01 -0.02 -0.01 -0.00 0.01 0.00 73 1 -0.01 0.09 0.14 -0.03 0.19 0.31 0.01 -0.07 -0.12 74 1 0.03 0.05 -0.06 0.06 0.10 -0.12 -0.02 -0.04 0.05 75 1 -0.09 -0.03 -0.03 -0.16 -0.06 -0.05 0.06 0.02 0.02 76 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 77 6 0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.05 -0.00 78 1 -0.05 0.06 -0.03 -0.16 0.22 -0.11 -0.42 0.58 -0.28 79 1 0.04 0.01 -0.00 0.13 0.03 -0.00 0.34 0.08 -0.01 80 1 -0.01 -0.01 0.03 -0.03 -0.02 0.11 -0.07 -0.06 0.29 81 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 82 1 0.03 -0.03 0.01 0.04 -0.05 0.01 -0.05 0.05 -0.01 83 1 0.00 0.00 -0.02 0.00 0.01 -0.02 -0.00 -0.01 0.02 84 1 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 -0.02 -0.01 85 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 86 1 0.02 -0.03 0.00 0.02 -0.02 0.00 -0.08 0.10 -0.00 87 1 0.00 0.01 0.01 -0.00 0.00 0.00 -0.03 -0.06 -0.06 88 1 -0.02 -0.01 0.01 -0.01 -0.00 0.00 0.14 0.05 -0.05 223 224 225 A A A Frequencies -- 3081.1946 3082.1445 3084.1788 Red. masses -- 1.0990 1.0993 1.0991 Frc consts -- 6.1472 6.1526 6.1596 IR Inten -- 67.6215 64.4895 34.6470 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 15 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.01 0.01 -0.01 -0.04 0.05 -0.06 -0.00 0.00 -0.01 13 1 0.02 -0.01 0.11 0.11 -0.07 0.65 0.01 -0.01 0.06 14 1 0.07 -0.07 0.01 0.47 -0.48 0.06 0.04 -0.04 0.01 15 1 -0.03 -0.01 0.01 -0.15 -0.04 0.06 -0.01 -0.00 0.01 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 19 1 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 21 1 -0.00 0.00 -0.01 -0.02 0.00 -0.04 0.02 -0.00 0.04 22 1 -0.00 -0.01 -0.00 -0.02 -0.04 -0.01 0.00 0.01 0.00 23 1 -0.02 0.02 -0.00 -0.07 0.07 -0.01 0.04 -0.04 0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 27 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 29 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 1 0.03 0.06 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 31 1 0.04 0.02 -0.06 -0.00 -0.00 0.01 0.00 0.00 -0.00 32 1 -0.05 0.04 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 34 1 0.02 0.05 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 35 1 0.02 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 0.00 36 1 0.04 0.03 -0.06 -0.01 -0.01 0.01 0.00 0.00 -0.00 37 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 38 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 39 1 -0.00 -0.01 0.01 -0.03 -0.03 0.03 -0.00 -0.00 0.00 40 1 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 41 1 0.00 0.00 0.01 0.03 0.02 0.06 0.00 0.00 0.00 42 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 43 1 -0.01 -0.00 0.01 -0.03 -0.02 0.02 -0.00 -0.00 0.00 44 1 0.01 0.01 0.03 0.01 0.01 0.05 0.00 0.00 0.01 45 1 -0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 46 6 -0.08 -0.04 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 47 1 0.35 0.47 -0.32 -0.06 -0.08 0.05 -0.00 -0.00 0.00 48 1 0.65 -0.14 0.11 -0.11 0.02 -0.02 -0.00 0.00 -0.00 49 1 -0.06 0.17 0.08 0.01 -0.03 -0.01 0.00 -0.00 -0.00 50 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 51 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.02 52 1 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.01 0.07 -0.21 53 1 -0.00 -0.00 0.00 -0.03 -0.03 0.00 0.23 0.22 -0.01 54 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.08 -0.05 55 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 56 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 57 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 59 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.07 -0.05 60 1 -0.00 0.00 -0.00 -0.01 0.02 -0.03 0.11 -0.28 0.54 61 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.16 -0.04 -0.01 62 1 0.00 0.00 -0.00 0.02 0.03 -0.00 -0.38 -0.47 0.04 63 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 64 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 66 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 67 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 69 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 70 1 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 71 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 72 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 73 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 74 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 75 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 76 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 77 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 78 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 0.01 79 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 80 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.07 81 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 82 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.05 0.01 83 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.09 84 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 85 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 86 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.07 0.09 -0.00 87 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 88 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.09 -0.03 0.03 226 227 228 A A A Frequencies -- 3085.6815 3090.2520 3091.2602 Red. masses -- 1.0996 1.0954 1.0938 Frc consts -- 6.1688 6.1630 6.1585 IR Inten -- 84.5517 114.2258 41.7659 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 15 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.01 -0.00 0.04 0.00 -0.00 0.02 14 1 -0.00 0.00 0.00 0.03 -0.03 0.00 0.01 -0.01 0.00 15 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 17 1 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.05 0.01 0.14 18 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.10 -0.02 0.07 19 1 0.00 0.00 0.00 0.01 0.02 0.00 0.06 0.17 0.02 20 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 21 1 0.00 0.00 0.01 0.04 -0.00 0.11 0.01 -0.00 0.02 22 1 0.00 0.00 0.00 0.02 0.05 0.01 0.01 0.03 0.01 23 1 0.01 -0.01 0.00 0.12 -0.12 0.01 0.01 -0.01 0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 26 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.06 0.13 0.08 27 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.14 0.09 0.06 28 1 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.10 -0.06 0.13 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.07 0.00 30 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.19 -0.39 -0.09 31 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.11 -0.05 0.17 32 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.50 -0.42 -0.13 33 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.01 -0.00 0.02 0.00 0.00 0.00 36 1 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.01 -0.00 0.01 37 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 38 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.04 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 -0.01 41 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.06 42 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 46 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.04 -0.03 48 1 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.09 -0.02 0.01 49 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 50 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 51 6 -0.00 -0.00 0.00 -0.04 -0.04 0.05 0.00 0.00 -0.00 52 1 0.00 0.01 -0.02 0.02 0.16 -0.46 -0.00 -0.01 0.02 53 1 0.02 0.02 -0.00 0.46 0.45 -0.02 -0.01 -0.01 -0.00 54 1 0.00 -0.01 -0.00 0.03 -0.13 -0.09 -0.00 0.01 0.01 55 6 -0.00 -0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 56 1 -0.00 -0.00 -0.00 0.01 0.04 -0.10 0.00 0.01 -0.02 57 1 -0.00 0.00 0.00 0.03 -0.09 -0.07 0.00 -0.01 -0.01 58 1 0.00 0.00 0.00 -0.12 0.05 -0.03 -0.02 0.01 -0.00 59 6 0.00 0.01 -0.01 -0.00 -0.03 0.02 0.00 0.00 -0.00 60 1 0.02 -0.05 0.09 -0.05 0.12 -0.23 0.00 -0.00 0.01 61 1 0.02 -0.00 -0.00 -0.09 0.03 0.00 -0.00 0.00 -0.00 62 1 -0.07 -0.09 0.01 0.15 0.18 -0.01 -0.01 -0.01 0.00 63 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 64 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 65 1 0.01 -0.05 -0.04 0.00 -0.01 -0.00 0.00 -0.00 -0.00 66 1 0.05 -0.06 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 67 1 0.02 0.02 -0.03 0.01 0.01 -0.02 0.00 0.00 -0.00 68 6 -0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 69 1 0.00 -0.02 -0.03 0.00 -0.00 -0.00 -0.01 0.14 0.13 70 1 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.26 0.09 0.04 71 1 0.03 -0.05 0.02 0.00 -0.00 -0.00 -0.04 0.04 -0.02 72 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 73 1 -0.00 0.00 0.01 0.01 -0.04 -0.07 -0.00 0.01 0.01 74 1 -0.00 -0.00 0.00 0.03 0.06 -0.06 0.00 0.01 -0.01 75 1 0.00 0.00 0.00 -0.06 -0.02 -0.01 0.01 0.00 0.00 76 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 77 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 78 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 79 1 -0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 80 1 0.01 0.01 -0.04 0.01 0.01 -0.03 0.00 0.00 -0.00 81 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 82 1 0.01 -0.01 0.00 -0.08 0.09 -0.02 -0.01 0.01 -0.00 83 1 -0.00 -0.01 0.02 0.01 0.04 -0.17 0.00 0.00 -0.02 84 1 -0.00 -0.01 -0.01 0.02 0.07 0.05 0.00 0.01 0.01 85 6 -0.08 0.04 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 86 1 0.43 -0.55 0.01 0.01 -0.02 -0.00 0.01 -0.02 -0.00 87 1 -0.07 -0.10 -0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 88 1 0.59 0.22 -0.19 0.01 0.01 -0.00 0.02 0.01 -0.01 229 230 231 A A A Frequencies -- 3092.2197 3092.2862 3092.7860 Red. masses -- 1.0922 1.0912 1.0917 Frc consts -- 6.1533 6.1478 6.1528 IR Inten -- 71.3923 76.0077 80.2972 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.00 0.01 14 1 0.01 -0.01 0.00 0.03 -0.04 0.01 0.01 -0.01 0.00 15 1 0.00 0.00 -0.00 0.02 0.01 -0.01 0.01 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.00 0.00 0.00 17 1 0.01 0.00 0.03 0.08 0.01 0.23 -0.00 -0.00 -0.01 18 1 -0.02 -0.00 0.01 -0.15 -0.04 0.10 0.01 0.00 -0.01 19 1 0.01 0.04 0.01 0.11 0.30 0.04 -0.00 -0.00 -0.00 20 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 0.02 -0.00 0.04 0.00 -0.00 0.00 0.00 0.00 0.01 22 1 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 1 0.05 -0.05 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 26 1 0.00 0.01 0.00 0.04 0.09 0.05 -0.00 -0.01 -0.01 27 1 0.00 -0.00 -0.00 -0.06 0.04 0.03 0.01 -0.01 -0.00 28 1 0.01 -0.01 0.01 0.07 -0.04 0.10 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 30 1 -0.01 -0.02 -0.00 0.03 0.07 0.02 -0.01 -0.01 -0.00 31 1 -0.00 -0.00 0.01 0.02 0.01 -0.03 -0.00 -0.00 0.00 32 1 0.02 -0.02 -0.01 -0.08 0.07 0.02 0.02 -0.01 -0.00 33 6 -0.01 -0.01 -0.00 -0.05 -0.04 -0.01 -0.01 -0.00 -0.00 34 1 0.02 0.05 0.02 0.12 0.36 0.13 0.01 0.04 0.01 35 1 0.04 -0.01 0.05 0.29 -0.08 0.36 0.03 -0.01 0.03 36 1 0.03 0.03 -0.05 0.21 0.20 -0.34 0.03 0.02 -0.04 37 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 6 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 -0.01 0.01 39 1 0.01 0.01 -0.02 0.10 0.09 -0.12 0.03 0.02 -0.03 40 1 -0.00 0.03 0.01 -0.03 0.23 0.04 -0.01 0.05 0.01 41 1 -0.01 -0.01 -0.02 -0.05 -0.04 -0.13 -0.02 -0.01 -0.04 42 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 46 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 47 1 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.00 -0.00 -0.00 48 1 -0.01 0.00 -0.00 -0.11 0.02 -0.02 -0.01 0.00 -0.00 49 1 -0.00 0.01 0.00 -0.01 0.07 0.03 -0.00 0.01 0.00 50 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 51 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 52 1 0.01 0.05 -0.13 -0.00 -0.02 0.05 0.00 0.01 -0.03 53 1 0.14 0.14 -0.01 -0.05 -0.05 0.00 0.04 0.04 -0.00 54 1 0.01 -0.03 -0.02 -0.00 0.02 0.01 -0.00 -0.00 -0.00 55 6 -0.02 -0.00 -0.04 0.00 0.00 0.01 -0.01 -0.01 -0.03 56 1 -0.01 -0.10 0.28 0.00 0.02 -0.04 -0.01 -0.07 0.20 57 1 -0.06 0.22 0.15 0.01 -0.04 -0.03 -0.06 0.21 0.15 58 1 0.32 -0.13 0.07 -0.04 0.02 -0.01 0.18 -0.07 0.04 59 6 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 60 1 -0.02 0.05 -0.10 0.01 -0.01 0.02 0.00 0.00 0.00 61 1 0.05 -0.02 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 62 1 0.12 0.15 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 63 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 64 6 -0.01 0.01 0.00 -0.00 0.00 0.00 0.05 -0.03 -0.04 65 1 0.01 -0.03 -0.03 0.00 -0.02 -0.02 -0.05 0.33 0.32 66 1 0.05 -0.06 0.04 0.01 -0.02 0.01 -0.27 0.31 -0.19 67 1 0.00 0.01 -0.01 0.02 0.02 -0.03 -0.22 -0.22 0.41 68 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 69 1 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 0.00 0.01 70 1 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 71 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 72 6 -0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 0.00 -0.02 73 1 -0.01 0.06 0.09 0.00 -0.02 -0.03 -0.01 0.06 0.09 74 1 -0.04 -0.08 0.09 0.01 0.02 -0.02 -0.04 -0.08 0.09 75 1 0.07 0.03 0.02 -0.03 -0.01 -0.01 0.07 0.02 0.02 76 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 77 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 78 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 79 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 80 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 81 6 -0.01 0.05 -0.03 0.00 -0.00 0.00 0.00 -0.02 0.01 82 1 0.25 -0.27 0.07 -0.02 0.02 -0.00 -0.09 0.10 -0.03 83 1 -0.04 -0.11 0.51 0.00 0.01 -0.04 0.01 0.03 -0.14 84 1 -0.09 -0.25 -0.19 0.00 0.01 0.01 0.05 0.15 0.11 85 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 86 1 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 -0.03 -0.00 87 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.05 0.05 88 1 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.10 0.04 -0.03 232 233 234 A A A Frequencies -- 3093.2370 3097.7343 3098.9234 Red. masses -- 1.0924 1.0918 1.0912 Frc consts -- 6.1583 6.1729 6.1741 IR Inten -- 94.2252 5.7834 26.5406 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 15 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.04 14 1 0.05 -0.05 0.01 -0.04 0.04 -0.01 -0.06 0.07 -0.01 15 1 0.07 0.03 -0.03 -0.03 -0.01 0.02 -0.04 -0.02 0.02 16 6 -0.00 0.02 0.04 0.00 0.00 -0.00 0.00 0.01 0.01 17 1 -0.10 -0.02 -0.30 0.00 0.00 0.00 -0.02 -0.00 -0.07 18 1 0.27 0.06 -0.19 -0.04 -0.01 0.03 0.02 0.01 -0.01 19 1 -0.12 -0.32 -0.04 -0.01 -0.03 -0.01 -0.04 -0.13 -0.02 20 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.03 -0.01 0.02 21 1 -0.01 0.00 -0.03 -0.02 0.00 -0.06 -0.08 0.00 -0.20 22 1 -0.01 -0.02 -0.00 -0.03 -0.06 -0.01 -0.06 -0.13 -0.02 23 1 -0.03 0.03 -0.00 -0.05 0.05 -0.00 -0.21 0.22 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.01 0.02 -0.00 0.02 0.03 0.00 0.02 0.03 26 1 -0.04 -0.10 -0.06 -0.08 -0.19 -0.12 -0.08 -0.19 -0.12 27 1 0.06 -0.04 -0.02 0.21 -0.13 -0.09 0.19 -0.11 -0.08 28 1 -0.07 0.04 -0.10 -0.11 0.07 -0.14 -0.14 0.08 -0.18 29 6 -0.01 0.03 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 30 1 -0.07 -0.14 -0.03 -0.03 -0.07 -0.02 -0.03 -0.06 -0.01 31 1 -0.04 -0.02 0.06 -0.01 -0.00 0.01 -0.01 -0.01 0.02 32 1 0.18 -0.15 -0.05 0.07 -0.06 -0.02 0.07 -0.06 -0.02 33 6 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.02 -0.02 -0.00 34 1 0.02 0.07 0.03 0.04 0.12 0.04 0.06 0.17 0.06 35 1 0.02 -0.01 0.02 0.10 -0.03 0.12 0.13 -0.04 0.17 36 1 0.07 0.06 -0.10 0.07 0.06 -0.11 0.11 0.10 -0.17 37 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 38 6 -0.00 -0.04 0.05 -0.00 0.01 -0.02 -0.00 0.02 -0.03 39 1 0.21 0.19 -0.26 -0.08 -0.07 0.09 -0.11 -0.10 0.13 40 1 -0.05 0.38 0.07 0.02 -0.13 -0.03 0.02 -0.18 -0.04 41 1 -0.15 -0.11 -0.37 0.06 0.04 0.16 0.09 0.06 0.23 42 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 47 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 0.00 -0.00 0.00 -0.04 0.01 -0.01 -0.05 0.01 -0.01 49 1 -0.01 0.03 0.01 -0.00 0.02 0.01 -0.01 0.04 0.02 50 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 51 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 52 1 0.00 0.01 -0.01 0.00 0.01 -0.05 0.00 0.02 -0.04 53 1 0.01 0.01 -0.00 0.06 0.06 -0.00 0.03 0.03 0.00 54 1 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.05 -0.04 55 6 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.01 0.02 56 1 0.00 0.01 -0.03 -0.00 -0.04 0.10 0.00 0.04 -0.12 57 1 0.01 -0.03 -0.02 -0.04 0.15 0.11 0.04 -0.15 -0.11 58 1 -0.03 0.01 -0.01 0.04 -0.02 0.01 -0.09 0.03 -0.02 59 6 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 60 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 61 1 -0.00 0.00 0.00 -0.04 0.02 -0.00 0.03 -0.01 0.00 62 1 0.00 0.00 -0.00 -0.04 -0.05 0.00 0.04 0.05 -0.00 63 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 6 -0.00 0.00 0.01 -0.02 0.01 0.02 0.01 -0.01 -0.01 65 1 0.01 -0.04 -0.04 0.02 -0.13 -0.13 -0.02 0.10 0.09 66 1 0.03 -0.03 0.02 0.12 -0.14 0.08 -0.09 0.11 -0.06 67 1 0.02 0.03 -0.05 0.09 0.09 -0.17 -0.06 -0.07 0.12 68 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 69 1 -0.00 0.05 0.05 -0.00 0.00 0.00 -0.00 0.05 0.05 70 1 0.10 0.03 0.02 -0.01 -0.00 -0.00 0.11 0.04 0.02 71 1 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.02 0.03 -0.01 72 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.05 0.00 0.00 0.03 73 1 -0.00 0.01 0.02 -0.03 0.18 0.29 0.01 -0.09 -0.14 74 1 -0.00 0.00 -0.00 -0.12 -0.20 0.23 0.08 0.13 -0.15 75 1 0.03 0.01 0.01 0.33 0.12 0.08 -0.14 -0.05 -0.03 76 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 77 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 78 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 79 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 80 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 81 6 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.00 0.02 -0.01 82 1 -0.00 0.00 -0.00 -0.11 0.12 -0.03 0.09 -0.10 0.02 83 1 0.00 0.00 -0.01 0.02 0.06 -0.26 -0.02 -0.05 0.20 84 1 -0.00 -0.00 -0.00 0.04 0.11 0.08 -0.03 -0.09 -0.07 85 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 86 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 87 1 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 0.01 0.03 0.03 88 1 -0.00 -0.00 0.00 -0.05 -0.02 0.02 0.05 0.02 -0.02 235 236 237 A A A Frequencies -- 3101.2990 3103.7692 3106.2041 Red. masses -- 1.0916 1.0891 1.0883 Frc consts -- 6.1861 6.1815 6.1865 IR Inten -- 38.7126 6.0732 11.8688 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 15 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.01 0.01 -0.06 0.00 -0.00 0.02 -0.00 0.00 -0.01 14 1 -0.00 0.00 0.00 0.04 -0.04 0.01 -0.02 0.02 -0.00 15 1 0.05 0.02 -0.03 0.03 0.01 -0.01 -0.01 -0.00 0.01 16 6 -0.00 -0.02 -0.02 0.00 -0.02 -0.03 -0.01 0.01 0.02 17 1 0.05 0.01 0.17 0.07 0.01 0.20 -0.04 -0.01 -0.12 18 1 -0.13 -0.03 0.09 -0.20 -0.05 0.15 0.15 0.03 -0.11 19 1 0.08 0.22 0.03 0.09 0.22 0.03 -0.05 -0.12 -0.02 20 6 0.06 -0.02 0.04 -0.02 0.01 -0.01 0.01 -0.01 0.01 21 1 -0.15 0.00 -0.39 0.05 0.00 0.13 -0.03 -0.00 -0.08 22 1 -0.08 -0.21 -0.04 0.01 0.03 0.00 0.00 -0.01 0.00 23 1 -0.45 0.46 -0.03 0.17 -0.17 0.01 -0.12 0.12 -0.01 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.01 0.03 0.03 0.00 -0.02 -0.03 26 1 0.00 0.01 0.01 -0.09 -0.22 -0.14 0.08 0.20 0.12 27 1 0.01 -0.01 -0.01 0.29 -0.18 -0.13 -0.25 0.15 0.10 28 1 0.02 -0.01 0.02 -0.12 0.07 -0.15 0.14 -0.08 0.18 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.00 0.01 0.00 31 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 32 1 -0.01 0.01 0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 33 6 0.02 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 34 1 -0.04 -0.13 -0.05 -0.03 -0.09 -0.04 0.01 0.04 0.02 35 1 -0.10 0.03 -0.12 -0.06 0.02 -0.07 0.02 -0.01 0.03 36 1 -0.10 -0.09 0.15 -0.08 -0.07 0.12 0.04 0.04 -0.06 37 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.00 0.01 -0.01 39 1 0.09 0.08 -0.10 0.07 0.06 -0.08 -0.03 -0.03 0.04 40 1 -0.02 0.15 0.03 -0.02 0.12 0.02 0.01 -0.06 -0.01 41 1 -0.07 -0.05 -0.19 -0.06 -0.04 -0.14 0.03 0.02 0.07 42 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 1 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 44 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 45 1 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.01 46 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 48 1 0.04 -0.01 0.01 0.04 -0.01 0.01 -0.02 0.00 -0.00 49 1 0.01 -0.04 -0.02 0.01 -0.03 -0.01 -0.00 0.02 0.01 50 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 51 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 52 1 0.01 0.04 -0.11 -0.00 -0.01 0.03 0.00 0.01 -0.02 53 1 0.12 0.12 -0.00 -0.03 -0.03 0.00 0.06 0.06 -0.00 54 1 0.01 -0.05 -0.03 -0.00 0.01 0.01 -0.01 0.04 0.03 55 6 -0.00 -0.00 -0.00 0.02 0.00 0.03 0.02 -0.00 0.03 56 1 -0.00 -0.01 0.03 0.01 0.07 -0.20 0.01 0.07 -0.21 57 1 -0.01 0.03 0.02 0.06 -0.19 -0.14 0.05 -0.17 -0.12 58 1 0.03 -0.01 0.01 -0.25 0.10 -0.06 -0.31 0.12 -0.07 59 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 60 1 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 61 1 -0.01 0.00 -0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 62 1 0.00 0.00 -0.00 0.02 0.03 -0.00 0.02 0.03 -0.00 63 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.00 65 1 0.00 -0.01 -0.01 -0.01 0.07 0.07 -0.01 0.06 0.06 66 1 0.01 -0.02 0.01 -0.09 0.10 -0.06 -0.08 0.09 -0.05 67 1 0.01 0.01 -0.01 -0.04 -0.04 0.07 -0.03 -0.03 0.05 68 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 69 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.08 -0.08 70 1 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.19 -0.06 -0.03 71 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.05 -0.05 0.03 72 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.02 -0.01 -0.04 73 1 -0.00 0.01 0.02 -0.02 0.08 0.14 -0.03 0.15 0.23 74 1 -0.01 -0.01 0.01 -0.04 -0.06 0.07 -0.11 -0.18 0.20 75 1 0.02 0.01 0.00 0.23 0.08 0.06 0.33 0.12 0.09 76 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 77 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 78 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 79 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 80 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 81 6 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.02 -0.01 82 1 -0.01 0.01 -0.00 0.08 -0.08 0.02 0.07 -0.07 0.02 83 1 0.00 0.01 -0.03 -0.01 -0.04 0.17 -0.01 -0.03 0.15 84 1 0.00 0.01 0.01 -0.03 -0.09 -0.07 -0.03 -0.09 -0.06 85 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 86 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 87 1 -0.00 -0.01 -0.01 0.01 0.02 0.02 0.01 0.01 0.01 88 1 -0.01 -0.00 0.00 0.03 0.01 -0.01 0.01 0.00 -0.00 238 239 240 A A A Frequencies -- 3110.3980 3111.8515 3113.1724 Red. masses -- 1.0901 1.0886 1.0881 Frc consts -- 6.2138 6.2111 6.2133 IR Inten -- 37.2474 65.1820 31.8980 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 15 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 14 1 0.04 -0.05 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 15 1 0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 18 1 -0.00 -0.00 0.00 0.02 0.00 -0.02 0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 26 1 -0.00 -0.00 -0.00 0.02 0.05 0.03 0.00 0.00 0.00 27 1 0.00 -0.00 -0.00 -0.05 0.03 0.02 -0.00 0.00 0.00 28 1 -0.00 0.00 -0.01 0.04 -0.02 0.05 0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 0.00 -0.03 0.00 0.00 -0.00 0.00 30 1 0.00 0.01 0.00 0.08 0.17 0.04 0.00 0.01 0.00 31 1 0.01 0.00 -0.01 0.10 0.05 -0.15 0.00 0.00 -0.01 32 1 -0.01 0.01 0.00 -0.22 0.19 0.06 -0.01 0.01 0.00 33 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 37 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 38 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 41 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 6 -0.08 0.01 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.31 0.22 -0.25 -0.02 -0.01 0.02 -0.00 -0.00 0.00 44 1 -0.06 -0.07 -0.28 0.00 0.00 0.02 0.00 0.00 0.00 45 1 0.74 -0.27 0.24 -0.05 0.02 -0.02 -0.00 0.00 -0.00 46 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 0.02 0.02 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 48 1 0.01 -0.00 0.00 -0.03 0.01 -0.01 -0.00 0.00 -0.00 49 1 -0.00 0.03 0.01 -0.01 0.03 0.01 -0.00 0.00 0.00 50 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 51 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 52 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 53 1 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 54 1 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 55 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 56 1 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.00 0.01 57 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 58 1 -0.00 0.00 -0.00 -0.06 0.03 -0.02 0.01 -0.00 0.00 59 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 60 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 61 1 0.00 -0.00 0.00 -0.01 0.00 0.00 0.11 -0.04 0.00 62 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.07 0.09 -0.01 63 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 65 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 66 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 67 1 0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 68 6 -0.00 -0.00 -0.00 -0.04 -0.06 -0.02 -0.00 -0.00 -0.00 69 1 -0.00 0.02 0.02 -0.02 0.29 0.28 -0.00 0.01 0.01 70 1 0.05 0.02 0.01 0.67 0.22 0.12 0.03 0.01 0.00 71 1 -0.01 0.01 -0.01 -0.17 0.20 -0.10 -0.01 0.01 -0.00 72 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 73 1 -0.00 0.00 0.00 -0.01 0.06 0.09 0.00 0.00 0.00 74 1 -0.00 -0.00 0.00 -0.05 -0.08 0.09 -0.00 -0.01 0.01 75 1 0.01 0.00 0.00 0.10 0.03 0.02 -0.00 -0.00 -0.00 76 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 77 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 -0.06 78 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.26 -0.37 0.17 79 1 0.00 0.00 -0.00 -0.03 -0.01 0.00 0.61 0.18 -0.03 80 1 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.16 -0.09 0.52 81 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 82 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 83 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.06 84 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.01 0.01 85 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 86 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.04 0.00 87 1 0.00 0.00 0.00 0.02 0.04 0.04 0.01 0.02 0.02 88 1 0.00 0.00 -0.00 0.05 0.02 -0.02 0.06 0.02 -0.02 241 242 243 A A A Frequencies -- 3128.2209 3128.7447 3131.0535 Red. masses -- 1.0999 1.0998 1.1001 Frc consts -- 6.3418 6.3432 6.3541 IR Inten -- 40.5274 55.1555 23.1527 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 15 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.03 -0.00 -0.02 -0.03 0.00 0.01 13 1 0.00 -0.00 0.00 0.02 -0.01 0.06 -0.02 0.01 -0.05 14 1 -0.01 0.01 -0.00 -0.11 0.13 -0.02 0.10 -0.11 0.02 15 1 -0.01 -0.01 0.01 -0.31 -0.11 0.16 0.28 0.10 -0.15 16 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 17 1 0.00 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.03 18 1 -0.01 -0.00 0.01 -0.14 -0.03 0.11 -0.12 -0.03 0.09 19 1 -0.00 -0.01 -0.00 -0.03 -0.08 -0.01 -0.02 -0.05 -0.01 20 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 -0.00 0.00 0.00 -0.03 0.02 0.01 -0.02 0.01 0.01 28 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 30 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 31 1 0.01 0.01 -0.02 0.02 0.02 -0.04 0.04 0.03 -0.07 32 1 -0.01 0.00 0.00 0.02 -0.02 -0.01 0.05 -0.04 -0.01 33 6 0.00 -0.00 0.00 0.01 -0.01 0.04 0.01 -0.02 0.04 34 1 -0.00 -0.00 -0.00 -0.02 -0.06 -0.01 -0.00 -0.02 0.00 35 1 -0.02 0.00 -0.02 -0.27 0.06 -0.33 -0.25 0.06 -0.30 36 1 0.01 0.01 -0.01 0.13 0.12 -0.18 0.17 0.15 -0.24 37 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 38 6 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 0.01 0.04 0.02 39 1 0.00 0.00 -0.00 0.02 0.01 -0.04 -0.02 -0.01 0.03 40 1 -0.00 0.03 0.00 -0.07 0.51 0.08 0.05 -0.39 -0.06 41 1 0.01 0.00 0.02 0.14 0.08 0.36 -0.10 -0.06 -0.26 42 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 44 1 0.00 0.00 0.00 0.00 0.01 0.03 -0.00 -0.00 -0.01 45 1 0.00 -0.00 0.00 0.03 -0.01 0.01 -0.04 0.02 -0.01 46 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.02 -0.04 -0.01 47 1 0.00 0.00 -0.00 0.03 0.03 -0.02 0.05 0.04 -0.04 48 1 -0.01 0.00 -0.00 -0.13 0.02 -0.02 -0.23 0.03 -0.04 49 1 -0.01 0.03 0.01 -0.06 0.25 0.11 -0.11 0.44 0.19 50 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 53 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 54 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 55 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 56 1 0.00 0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 57 1 -0.01 0.03 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.01 58 1 -0.13 0.05 -0.03 0.01 -0.00 0.00 0.01 -0.00 0.00 59 6 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 60 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 61 1 -0.05 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 62 1 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 63 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 64 6 -0.00 0.05 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 65 1 -0.01 0.04 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 66 1 0.31 -0.35 0.18 -0.02 0.02 -0.01 -0.01 0.01 -0.00 67 1 -0.26 -0.24 0.48 0.02 0.02 -0.03 0.01 0.00 -0.01 68 6 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 70 1 0.06 0.02 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 71 1 0.02 -0.04 0.02 0.00 -0.00 0.00 0.01 -0.01 0.01 72 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 73 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 74 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 75 1 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 77 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 78 1 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 79 1 0.04 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 80 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 81 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 82 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 83 1 0.01 0.02 -0.07 -0.00 -0.00 0.01 -0.00 -0.00 0.00 84 1 -0.03 -0.11 -0.07 0.00 0.01 0.00 0.00 0.01 0.01 85 6 0.03 0.04 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 86 1 0.06 -0.06 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 87 1 -0.16 -0.35 -0.33 0.01 0.02 0.02 0.00 0.00 0.00 88 1 -0.21 -0.07 0.07 0.01 0.00 -0.00 -0.00 -0.00 0.00 244 245 246 A A A Frequencies -- 3133.8166 3134.7763 3136.4267 Red. masses -- 1.0996 1.0993 1.0998 Frc consts -- 6.3626 6.3646 6.3743 IR Inten -- 58.9361 9.3669 10.2805 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 15 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 14 1 -0.02 0.02 -0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 15 1 -0.05 -0.02 0.03 -0.06 -0.02 0.03 0.03 0.01 -0.02 16 6 -0.03 -0.03 0.02 -0.04 -0.04 0.02 0.02 0.02 -0.01 17 1 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 0.01 0.01 0.01 18 1 0.30 0.06 -0.23 0.38 0.07 -0.29 -0.20 -0.04 0.15 19 1 0.10 0.27 0.05 0.13 0.37 0.07 -0.08 -0.21 -0.04 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 1 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.02 0.01 -0.01 -0.02 0.02 -0.00 0.01 -0.01 -0.00 26 1 -0.01 -0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 27 1 0.15 -0.09 -0.07 0.18 -0.11 -0.09 -0.08 0.05 0.03 28 1 0.11 -0.06 0.15 0.09 -0.05 0.14 -0.01 0.00 -0.01 29 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 30 1 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 31 1 0.02 0.01 -0.04 0.01 0.01 -0.02 0.01 0.00 -0.01 32 1 0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.02 0.01 0.00 33 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 34 1 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 35 1 -0.04 0.01 -0.05 -0.06 0.01 -0.07 0.03 -0.01 0.04 36 1 0.01 0.01 -0.01 0.02 0.02 -0.03 -0.01 -0.01 0.02 37 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.01 0.01 -0.01 40 1 0.00 -0.01 -0.00 0.00 -0.03 -0.00 -0.00 0.02 0.00 41 1 0.01 0.01 0.03 0.01 0.01 0.03 -0.00 -0.00 -0.01 42 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 6 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 47 1 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 48 1 -0.05 0.01 -0.01 -0.06 0.01 -0.01 0.03 -0.00 0.00 49 1 -0.02 0.10 0.04 -0.03 0.13 0.06 0.02 -0.07 -0.03 50 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 53 1 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 54 1 0.01 -0.02 -0.02 0.01 -0.03 -0.02 -0.00 0.01 0.01 55 6 -0.03 0.03 0.01 0.00 -0.01 -0.00 -0.04 0.04 0.01 56 1 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 57 1 0.07 -0.27 -0.21 -0.02 0.06 0.04 0.09 -0.38 -0.29 58 1 0.31 -0.12 0.08 -0.03 0.01 -0.01 0.45 -0.17 0.12 59 6 -0.03 0.00 -0.00 0.04 -0.00 0.00 0.04 -0.00 0.00 60 1 0.00 -0.02 0.04 -0.00 0.03 -0.06 -0.00 0.03 -0.05 61 1 0.26 -0.09 0.00 -0.37 0.13 -0.00 -0.37 0.13 -0.00 62 1 0.07 0.10 -0.01 -0.10 -0.14 0.02 -0.10 -0.14 0.02 63 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 64 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 65 1 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 66 1 0.03 -0.04 0.02 -0.02 0.02 -0.01 0.00 -0.00 0.00 67 1 -0.02 -0.02 0.03 -0.00 -0.00 0.00 -0.02 -0.02 0.04 68 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 69 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 70 1 0.02 0.01 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 71 1 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 72 6 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.00 73 1 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.04 74 1 0.05 0.10 -0.12 0.02 0.03 -0.03 0.05 0.10 -0.12 75 1 0.21 0.07 0.06 -0.01 -0.00 -0.00 0.26 0.09 0.08 76 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 77 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 78 1 -0.00 0.01 -0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 79 1 -0.07 -0.02 0.00 0.11 0.03 -0.00 0.11 0.03 -0.00 80 1 -0.01 -0.00 0.03 0.01 0.01 -0.04 0.01 0.00 -0.03 81 6 -0.00 -0.03 -0.03 0.00 0.03 0.03 0.00 0.01 0.02 82 1 -0.05 0.05 -0.02 0.04 -0.04 0.02 0.01 -0.01 0.01 83 1 -0.01 -0.05 0.16 0.02 0.06 -0.20 0.01 0.04 -0.12 84 1 0.10 0.32 0.22 -0.11 -0.34 -0.23 -0.05 -0.15 -0.10 85 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 86 1 0.02 -0.02 0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 87 1 -0.06 -0.12 -0.11 0.05 0.10 0.09 -0.00 -0.00 -0.00 88 1 -0.07 -0.02 0.02 0.06 0.02 -0.02 0.00 0.00 -0.00 247 248 249 A A A Frequencies -- 3143.1437 3144.2604 3145.6662 Red. masses -- 1.0971 1.0976 1.0974 Frc consts -- 6.3858 6.3933 6.3981 IR Inten -- 31.7520 25.6336 32.0751 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.03 0.00 -0.01 -0.01 -0.00 0.00 13 1 -0.00 0.00 -0.01 0.02 -0.01 0.05 -0.00 0.00 -0.01 14 1 0.01 -0.01 0.00 -0.08 0.09 -0.02 0.02 -0.02 0.00 15 1 0.04 0.01 -0.02 -0.27 -0.09 0.15 0.05 0.02 -0.03 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 18 1 -0.02 -0.00 0.01 -0.03 -0.00 0.02 -0.02 -0.00 0.01 19 1 -0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.01 -0.03 -0.01 20 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 26 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 27 1 0.02 -0.01 -0.01 -0.08 0.05 0.04 0.03 -0.02 -0.01 28 1 0.03 -0.02 0.04 -0.06 0.03 -0.08 0.03 -0.02 0.05 29 6 0.00 0.00 -0.00 -0.02 0.00 0.02 -0.00 -0.00 0.00 30 1 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 0.01 0.00 31 1 -0.02 -0.01 0.04 0.10 0.07 -0.16 0.01 0.01 -0.02 32 1 -0.01 0.01 0.00 0.09 -0.08 -0.02 -0.00 0.00 0.00 33 6 -0.00 -0.00 0.01 0.00 0.02 -0.05 -0.00 0.00 -0.00 34 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 35 1 -0.03 0.01 -0.04 0.24 -0.05 0.28 0.00 -0.00 0.00 36 1 0.04 0.03 -0.05 -0.24 -0.22 0.35 -0.00 -0.00 0.00 37 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 38 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 39 1 -0.00 -0.00 0.00 0.02 0.02 -0.02 -0.00 -0.00 0.00 40 1 -0.00 0.01 0.00 0.01 -0.05 -0.00 -0.00 0.03 0.00 41 1 0.01 0.00 0.02 -0.05 -0.04 -0.14 0.01 0.01 0.04 42 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 44 1 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.00 -0.00 -0.01 45 1 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 46 6 -0.00 0.01 0.00 0.02 -0.05 -0.01 -0.00 0.00 0.00 47 1 -0.01 -0.01 0.01 0.05 0.05 -0.04 -0.00 -0.00 0.00 48 1 0.03 -0.00 0.01 -0.22 0.03 -0.04 0.00 -0.00 0.00 49 1 0.02 -0.07 -0.03 -0.12 0.50 0.21 0.00 -0.01 -0.00 50 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 52 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 53 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 54 1 0.00 -0.01 -0.01 -0.00 0.02 0.01 0.00 -0.01 -0.01 55 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 56 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 57 1 0.01 -0.05 -0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.01 58 1 0.05 -0.02 0.01 0.02 -0.01 0.00 0.08 -0.03 0.02 59 6 -0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.05 0.00 -0.00 60 1 0.00 -0.03 0.05 0.00 -0.01 0.01 0.00 -0.04 0.07 61 1 0.31 -0.11 0.00 0.06 -0.02 0.00 0.44 -0.15 0.00 62 1 0.07 0.10 -0.01 0.01 0.02 -0.00 0.10 0.14 -0.02 63 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 64 6 -0.01 0.04 -0.03 -0.00 0.00 -0.00 0.01 -0.02 0.02 65 1 0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.02 0.03 66 1 0.26 -0.31 0.16 0.03 -0.04 0.02 -0.17 0.20 -0.10 67 1 -0.14 -0.12 0.24 -0.02 -0.01 0.03 0.07 0.06 -0.12 68 6 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 69 1 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 70 1 -0.08 -0.03 -0.01 -0.03 -0.01 -0.01 0.04 0.02 0.01 71 1 -0.06 0.08 -0.03 0.01 -0.01 0.01 0.03 -0.04 0.02 72 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 73 1 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 74 1 0.02 0.04 -0.05 0.00 0.00 -0.01 0.03 0.05 -0.06 75 1 0.08 0.03 0.02 0.01 0.00 0.00 0.07 0.02 0.02 76 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 77 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 78 1 -0.02 0.03 -0.01 -0.00 0.01 -0.00 -0.01 0.03 -0.02 79 1 -0.13 -0.04 0.00 -0.03 -0.01 0.00 -0.20 -0.05 0.00 80 1 -0.01 -0.01 0.05 -0.00 -0.00 0.01 -0.03 -0.02 0.10 81 6 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.02 0.05 82 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 0.02 83 1 0.01 0.05 -0.18 0.00 0.01 -0.05 0.03 0.11 -0.42 84 1 -0.03 -0.11 -0.07 -0.01 -0.03 -0.02 -0.12 -0.40 -0.27 85 6 -0.03 -0.05 -0.03 -0.00 -0.01 -0.00 0.01 0.02 0.01 86 1 -0.08 0.08 -0.01 -0.01 0.01 -0.00 0.04 -0.04 0.00 87 1 0.20 0.42 0.40 0.03 0.06 0.06 -0.09 -0.20 -0.19 88 1 0.21 0.06 -0.07 0.03 0.01 -0.01 -0.09 -0.03 0.03 250 251 252 A A A Frequencies -- 3146.4915 3148.7428 3154.3628 Red. masses -- 1.0965 1.0985 1.0985 Frc consts -- 6.3958 6.4168 6.4401 IR Inten -- 35.5820 14.7945 53.7950 Atom AN X Y Z X Y Z X Y Z 1 22 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 15 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.06 -0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.03 0.01 -0.11 0.00 -0.00 0.02 -0.00 0.00 -0.00 14 1 0.16 -0.18 0.04 -0.01 0.02 -0.00 -0.00 0.00 -0.00 15 1 0.55 0.19 -0.30 -0.06 -0.02 0.03 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 0.02 0.03 -0.01 -0.01 -0.01 0.00 17 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.00 0.01 18 1 0.03 0.01 -0.03 -0.18 -0.03 0.14 0.05 0.01 -0.04 19 1 -0.00 -0.01 -0.00 -0.11 -0.30 -0.06 0.04 0.10 0.02 20 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 22 1 0.00 0.00 0.00 0.04 0.08 0.02 -0.02 -0.04 -0.01 23 1 0.00 -0.00 -0.00 -0.04 0.04 -0.00 0.02 -0.02 0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.06 0.03 -0.03 0.03 -0.02 0.01 26 1 0.00 0.00 0.00 0.00 0.04 0.01 0.01 -0.00 0.00 27 1 0.02 -0.01 -0.01 0.34 -0.22 -0.17 -0.23 0.14 0.11 28 1 0.02 -0.01 0.03 0.34 -0.19 0.48 -0.17 0.09 -0.23 29 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 30 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 31 1 0.05 0.03 -0.08 0.02 0.01 -0.03 0.06 0.04 -0.10 32 1 0.04 -0.04 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 33 6 0.00 0.01 -0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 34 1 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 35 1 0.10 -0.02 0.12 0.04 -0.01 0.05 -0.02 0.00 -0.02 36 1 -0.12 -0.11 0.18 -0.02 -0.02 0.03 0.02 0.02 -0.03 37 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 38 6 -0.01 -0.03 -0.04 0.00 0.00 0.01 -0.00 0.00 -0.00 39 1 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 40 1 -0.04 0.32 0.04 0.00 -0.02 -0.00 0.00 -0.01 -0.00 41 1 0.15 0.10 0.41 -0.02 -0.01 -0.05 0.00 0.00 0.00 42 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.01 -0.02 -0.07 0.00 0.00 0.01 0.00 0.00 -0.00 45 1 -0.06 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 46 6 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 47 1 0.03 0.03 -0.02 0.00 0.00 -0.00 -0.01 -0.01 0.01 48 1 -0.08 0.01 -0.01 -0.01 0.00 -0.00 0.02 -0.00 0.00 49 1 -0.05 0.20 0.09 -0.00 0.02 0.01 0.01 -0.06 -0.03 50 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 51 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 52 1 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 53 1 -0.00 -0.00 0.00 -0.05 -0.05 0.01 -0.01 -0.01 0.00 54 1 0.00 -0.01 -0.01 0.04 -0.13 -0.10 0.01 -0.02 -0.02 55 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.02 -0.02 -0.01 56 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 57 1 -0.01 0.02 0.02 -0.05 0.17 0.13 -0.07 0.24 0.19 58 1 -0.02 0.01 -0.01 -0.14 0.05 -0.04 -0.16 0.06 -0.05 59 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 60 1 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.01 61 1 -0.03 0.01 -0.00 -0.05 0.02 -0.00 -0.02 0.01 0.00 62 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 63 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 64 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 65 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 66 1 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 67 1 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 68 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 69 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 70 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 71 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 72 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.05 -0.04 0.03 73 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.02 -0.01 74 1 0.01 0.01 -0.01 0.10 0.16 -0.20 0.21 0.36 -0.44 75 1 0.01 0.00 0.00 0.17 0.06 0.05 0.46 0.16 0.14 76 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 77 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 78 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 79 1 0.02 0.00 -0.00 0.03 0.01 -0.00 0.01 0.00 -0.00 80 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 81 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 82 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 83 1 -0.00 -0.01 0.04 -0.00 -0.02 0.07 -0.00 -0.01 0.04 84 1 0.01 0.03 0.02 0.01 0.05 0.03 0.01 0.02 0.01 85 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 86 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 87 1 0.01 0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 88 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 253 254 255 A A A Frequencies -- 3160.5253 3162.0916 3164.3515 Red. masses -- 1.0953 1.0989 1.0947 Frc consts -- 6.4461 6.4735 6.4581 IR Inten -- 45.4731 33.3212 44.0170 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 21 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.04 22 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.16 0.34 0.08 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.13 0.12 -0.01 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 26 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 27 1 -0.02 0.01 0.01 -0.00 0.00 0.00 0.10 -0.06 -0.04 28 1 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.02 29 6 0.06 0.01 -0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 1 -0.03 -0.09 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 31 1 -0.43 -0.27 0.68 0.01 0.01 -0.02 0.00 0.00 -0.01 32 1 -0.26 0.24 0.06 0.01 -0.01 -0.00 0.00 -0.00 -0.00 33 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.03 -0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.05 -0.04 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 37 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 43 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 44 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 47 1 0.04 0.04 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.05 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 49 1 -0.05 0.24 0.10 0.00 -0.01 -0.00 0.00 -0.00 -0.00 50 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.05 52 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 0.10 53 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.21 0.19 -0.02 54 1 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.20 0.62 0.50 55 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 56 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 57 1 -0.01 0.03 0.02 -0.00 0.00 0.00 -0.01 0.04 0.03 58 1 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 59 6 0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 60 1 -0.00 0.00 -0.00 -0.01 0.03 -0.05 -0.00 -0.00 0.00 61 1 -0.01 0.00 -0.00 -0.26 0.10 -0.00 -0.01 0.00 -0.00 62 1 -0.00 -0.00 0.00 -0.04 -0.05 0.01 -0.00 -0.00 0.00 63 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 64 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 65 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 66 1 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 67 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 69 1 -0.00 0.03 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 70 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 71 1 -0.09 0.12 -0.05 -0.00 0.00 -0.00 0.01 -0.01 0.00 72 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 73 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.03 74 1 0.03 0.05 -0.07 -0.00 -0.00 0.01 0.04 0.07 -0.09 75 1 0.09 0.03 0.03 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 76 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 77 6 0.00 0.00 -0.00 0.06 0.02 -0.06 0.00 0.00 -0.00 78 1 0.00 -0.00 0.00 0.02 -0.01 -0.01 0.00 -0.00 0.00 79 1 -0.01 -0.00 0.00 -0.57 -0.15 0.00 -0.02 -0.00 0.00 80 1 -0.00 -0.00 0.02 -0.19 -0.13 0.71 -0.01 -0.00 0.02 81 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 82 1 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 83 1 -0.00 -0.00 0.00 -0.01 -0.02 0.07 -0.00 -0.00 0.01 84 1 -0.00 -0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 86 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 87 1 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 256 257 258 A A A Frequencies -- 3165.1919 3171.1840 3175.0618 Red. masses -- 1.0952 1.0954 1.0955 Frc consts -- 6.4649 6.4905 6.5065 IR Inten -- 13.9708 32.1747 23.3696 Atom AN X Y Z X Y Z X Y Z 1 22 -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 15 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 15 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 13 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.04 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.04 -0.05 16 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.01 0.04 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.01 -0.08 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.04 -0.02 0.09 0.00 0.00 0.00 0.00 -0.00 0.00 22 1 0.34 0.73 0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.24 0.22 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 26 1 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.04 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.09 0.05 -0.14 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 30 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 0.00 0.00 -0.00 0.06 0.04 -0.10 -0.00 -0.00 0.00 32 1 0.00 -0.00 -0.00 0.07 -0.06 -0.02 -0.00 0.00 0.00 33 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 42 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.08 43 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 -0.05 0.04 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 0.20 0.88 45 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.34 -0.13 0.09 46 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 49 1 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 50 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 51 6 -0.00 0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 52 1 0.00 0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 53 1 -0.09 -0.08 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 54 1 0.09 -0.29 -0.23 -0.00 0.01 0.01 -0.00 0.00 0.00 55 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 56 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 57 1 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 58 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 59 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 60 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 61 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 62 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 63 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 65 1 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 66 1 0.00 -0.00 0.00 -0.02 0.03 -0.01 0.00 -0.00 0.00 67 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 68 6 0.00 -0.00 0.00 0.07 -0.05 0.03 -0.00 0.00 -0.00 69 1 0.00 0.00 0.00 0.01 0.06 0.08 -0.00 0.00 -0.00 70 1 -0.00 -0.00 -0.00 -0.35 -0.14 -0.06 0.00 0.00 0.00 71 1 -0.00 0.00 -0.00 -0.49 0.67 -0.30 0.00 -0.00 0.00 72 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 73 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 74 1 -0.02 -0.03 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 75 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 76 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 77 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 78 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 79 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 80 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 82 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 83 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 84 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 86 1 -0.00 0.00 -0.00 0.03 -0.03 0.00 -0.00 0.00 -0.00 87 1 -0.00 -0.00 -0.00 -0.05 -0.11 -0.11 0.00 0.00 0.00 88 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 22 and mass 47.94795 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 15 and mass 30.97376 Atom 8 has atomic number 15 and mass 30.97376 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 6 and mass 12.00000 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 6 and mass 12.00000 Atom 65 has atomic number 1 and mass 1.00783 Atom 66 has atomic number 1 and mass 1.00783 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 6 and mass 12.00000 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 1 and mass 1.00783 Atom 76 has atomic number 6 and mass 12.00000 Atom 77 has atomic number 6 and mass 12.00000 Atom 78 has atomic number 1 and mass 1.00783 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 1 and mass 1.00783 Atom 81 has atomic number 6 and mass 12.00000 Atom 82 has atomic number 1 and mass 1.00783 Atom 83 has atomic number 1 and mass 1.00783 Atom 84 has atomic number 1 and mass 1.00783 Atom 85 has atomic number 6 and mass 12.00000 Atom 86 has atomic number 1 and mass 1.00783 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Molecular mass: 640.18453 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 1.00000 -0.00043 -0.00205 Y 0.00044 1.00000 0.00073 Z 0.00205 -0.00073 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00535 0.00357 0.00288 Rotational constants (GHZ): 0.11139 0.07447 0.06002 Zero-point vibrational energy 1992575.9 (Joules/Mol) 476.23707 (Kcal/Mol) Warning -- explicit consideration of 88 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.37 50.92 67.48 71.93 76.10 (Kelvin) 89.24 101.14 122.62 128.73 139.60 148.25 161.69 163.82 184.85 191.57 195.23 202.85 217.49 224.27 232.78 247.76 251.93 266.13 276.12 278.33 290.69 300.14 303.44 305.71 313.20 324.00 330.98 340.29 346.55 365.84 368.38 374.41 385.61 388.63 391.10 391.67 394.26 398.45 400.05 421.73 423.69 428.21 429.51 434.43 443.18 446.31 467.13 468.88 471.56 479.89 490.60 493.74 506.68 517.89 522.51 535.83 547.14 572.49 574.03 575.92 578.00 582.90 591.49 600.93 603.59 610.21 617.72 628.29 631.34 634.10 639.97 652.09 655.47 660.80 680.86 723.21 731.85 732.39 735.25 762.66 766.57 809.74 820.38 899.03 913.86 915.35 918.00 918.87 931.59 1190.48 1192.76 1197.09 1197.96 1201.02 1202.39 1350.00 1352.79 1354.81 1355.25 1359.52 1360.31 1369.68 1372.94 1374.51 1375.82 1376.22 1376.38 1378.73 1381.08 1384.99 1387.24 1391.98 1394.87 1469.13 1471.74 1480.10 1480.70 1482.93 1485.79 1491.45 1492.28 1494.13 1494.84 1497.64 1500.49 1616.91 1717.28 1717.35 1721.38 1727.08 1728.78 1729.43 1731.27 1735.21 1735.81 1737.38 1738.72 1750.33 1759.41 1759.95 1762.39 1763.76 1772.22 1774.11 1792.83 1976.39 1977.62 1980.62 1981.56 1983.80 1984.18 1992.60 1993.39 1994.61 1995.80 1997.40 1998.32 2028.53 2030.45 2031.50 2031.96 2047.96 2049.46 2101.50 2102.10 2104.15 2106.85 2108.98 2110.82 2115.77 2116.07 2117.90 2119.41 2120.08 2122.08 2123.73 2127.66 2129.26 2130.76 2134.34 2136.90 2140.59 2142.89 2146.03 2147.98 2152.49 2154.41 2161.34 2162.28 2163.06 2164.28 2166.12 2169.59 2182.85 2183.80 2189.64 2190.75 2194.31 2195.67 4314.40 4314.89 4316.93 4318.28 4319.08 4320.56 4320.90 4322.01 4322.87 4324.22 4324.63 4325.53 4327.01 4327.85 4328.34 4332.06 4334.62 4339.39 4433.15 4434.52 4437.45 4439.61 4446.18 4447.63 4449.01 4449.11 4449.83 4450.48 4456.95 4458.66 4462.08 4465.63 4469.13 4475.17 4477.26 4479.16 4500.81 4501.57 4504.89 4508.86 4510.24 4512.62 4522.28 4523.89 4525.91 4527.10 4530.34 4538.42 4547.29 4549.54 4552.80 4554.01 4562.63 4568.21 Zero-point correction= 0.758932 (Hartree/Particle) Thermal correction to Energy= 0.805702 Thermal correction to Enthalpy= 0.806646 Thermal correction to Gibbs Free Energy= 0.685992 Sum of electronic and zero-point Energies= -4578.264117 Sum of electronic and thermal Energies= -4578.217347 Sum of electronic and thermal Enthalpies= -4578.216402 Sum of electronic and thermal Free Energies= -4578.337057 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 505.586 181.659 253.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.252 Rotational 0.889 2.981 37.710 Vibrational 503.808 175.697 170.977 Vibration 1 0.593 1.984 5.914 Vibration 2 0.594 1.982 5.502 Vibration 3 0.595 1.979 4.944 Vibration 4 0.595 1.978 4.818 Vibration 5 0.596 1.976 4.706 Vibration 6 0.597 1.972 4.392 Vibration 7 0.598 1.968 4.145 Vibration 8 0.601 1.959 3.767 Vibration 9 0.602 1.957 3.672 Vibration 10 0.603 1.951 3.513 Vibration 11 0.605 1.947 3.396 Vibration 12 0.607 1.939 3.227 Vibration 13 0.607 1.938 3.202 Vibration 14 0.611 1.925 2.969 Vibration 15 0.613 1.920 2.900 Vibration 16 0.614 1.918 2.864 Vibration 17 0.615 1.912 2.790 Vibration 18 0.619 1.901 2.658 Vibration 19 0.620 1.896 2.599 Vibration 20 0.622 1.889 2.529 Vibration 21 0.626 1.877 2.411 Vibration 22 0.627 1.873 2.380 Vibration 23 0.631 1.860 2.278 Vibration 24 0.634 1.851 2.209 Vibration 25 0.635 1.849 2.195 Vibration 26 0.639 1.837 2.114 Vibration 27 0.642 1.828 2.056 Vibration 28 0.643 1.824 2.036 Vibration 29 0.644 1.822 2.022 Vibration 30 0.646 1.814 1.978 Vibration 31 0.650 1.803 1.917 Vibration 32 0.652 1.795 1.879 Vibration 33 0.655 1.785 1.829 Vibration 34 0.658 1.778 1.796 Vibration 35 0.665 1.756 1.701 Vibration 36 0.666 1.753 1.689 Vibration 37 0.668 1.745 1.660 Vibration 38 0.673 1.732 1.609 Vibration 39 0.674 1.728 1.595 Vibration 40 0.675 1.725 1.585 Vibration 41 0.675 1.724 1.582 Vibration 42 0.676 1.721 1.571 Vibration 43 0.678 1.716 1.553 Vibration 44 0.679 1.714 1.546 Vibration 45 0.688 1.687 1.456 Vibration 46 0.689 1.684 1.448 Vibration 47 0.691 1.678 1.430 Vibration 48 0.692 1.676 1.425 Vibration 49 0.694 1.670 1.406 Vibration 50 0.698 1.658 1.373 Vibration 51 0.699 1.654 1.361 Vibration 52 0.709 1.626 1.286 Vibration 53 0.710 1.624 1.280 Vibration 54 0.711 1.620 1.271 Vibration 55 0.715 1.609 1.243 Vibration 56 0.721 1.594 1.208 Vibration 57 0.722 1.589 1.197 Vibration 58 0.729 1.571 1.157 Vibration 59 0.734 1.555 1.122 Vibration 60 0.737 1.548 1.109 Vibration 61 0.744 1.529 1.070 Vibration 62 0.750 1.512 1.038 Vibration 63 0.764 1.475 0.970 Vibration 64 0.765 1.472 0.966 Vibration 65 0.766 1.470 0.962 Vibration 66 0.767 1.466 0.956 Vibration 67 0.770 1.459 0.944 Vibration 68 0.775 1.446 0.923 Vibration 69 0.781 1.432 0.900 Vibration 70 0.782 1.428 0.894 Vibration 71 0.786 1.418 0.878 Vibration 72 0.791 1.406 0.861 Vibration 73 0.797 1.390 0.837 Vibration 74 0.799 1.386 0.830 Vibration 75 0.801 1.381 0.824 Vibration 76 0.804 1.372 0.812 Vibration 77 0.812 1.354 0.786 Vibration 78 0.814 1.349 0.779 Vibration 79 0.817 1.340 0.768 Vibration 80 0.830 1.309 0.729 Vibration 81 0.858 1.244 0.652 Vibration 82 0.864 1.231 0.637 Vibration 83 0.864 1.230 0.636 Vibration 84 0.866 1.226 0.631 Vibration 85 0.885 1.183 0.587 Vibration 86 0.888 1.177 0.581 Vibration 87 0.919 1.112 0.518 Vibration 88 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot -315.533998 -726.543879 Total V=0 33.550220 77.252237 Vib (Bot) -331.927811 -764.292030 Vib (Bot) 1 0.720176D+01 0.857439 1.974325 Vib (Bot) 2 0.584855D+01 0.767049 1.766195 Vib (Bot) 3 0.440923D+01 0.644363 1.483701 Vib (Bot) 4 0.413486D+01 0.616460 1.419453 Vib (Bot) 5 0.390738D+01 0.591886 1.362868 Vib (Bot) 6 0.332843D+01 0.522239 1.202500 Vib (Bot) 7 0.293371D+01 0.467418 1.076269 Vib (Bot) 8 0.241440D+01 0.382810 0.881452 Vib (Bot) 9 0.229822D+01 0.361391 0.832133 Vib (Bot) 10 0.211629D+01 0.325574 0.749663 Vib (Bot) 11 0.199060D+01 0.298984 0.688436 Vib (Bot) 12 0.182157D+01 0.260445 0.599698 Vib (Bot) 13 0.179734D+01 0.254629 0.586306 Vib (Bot) 14 0.158737D+01 0.200677 0.462076 Vib (Bot) 15 0.152988D+01 0.184657 0.425189 Vib (Bot) 16 0.150025D+01 0.176164 0.405633 Vib (Bot) 17 0.144183D+01 0.158913 0.365910 Vib (Bot) 18 0.134095D+01 0.127414 0.293381 Vib (Bot) 19 0.129860D+01 0.113475 0.261286 Vib (Bot) 20 0.124887D+01 0.096518 0.222241 Vib (Bot) 21 0.116945D+01 0.067980 0.156530 Vib (Bot) 22 0.114895D+01 0.060302 0.138850 Vib (Bot) 23 0.108399D+01 0.035024 0.080645 Vib (Bot) 24 0.104212D+01 0.017918 0.041258 Vib (Bot) 25 0.103330D+01 0.014226 0.032757 Vib (Bot) 26 0.986137D+00 -0.006063 -0.013960 Vib (Bot) 27 0.952635D+00 -0.021074 -0.048524 Vib (Bot) 28 0.941423D+00 -0.026215 -0.060363 Vib (Bot) 29 0.933819D+00 -0.029737 -0.068472 Vib (Bot) 30 0.909561D+00 -0.041168 -0.094794 Vib (Bot) 31 0.876444D+00 -0.057276 -0.131882 Vib (Bot) 32 0.856153D+00 -0.067449 -0.155307 Vib (Bot) 33 0.830354D+00 -0.080737 -0.185903 Vib (Bot) 34 0.813752D+00 -0.089508 -0.206099 Vib (Bot) 35 0.766006D+00 -0.115768 -0.266565 Vib (Bot) 36 0.760069D+00 -0.119147 -0.274346 Vib (Bot) 37 0.746310D+00 -0.127081 -0.292614 Vib (Bot) 38 0.721823D+00 -0.141570 -0.325976 Vib (Bot) 39 0.715447D+00 -0.145423 -0.334848 Vib (Bot) 40 0.710307D+00 -0.148554 -0.342058 Vib (Bot) 41 0.709118D+00 -0.149281 -0.343733 Vib (Bot) 42 0.703825D+00 -0.152535 -0.351226 Vib (Bot) 43 0.695366D+00 -0.157786 -0.363317 Vib (Bot) 44 0.692181D+00 -0.159780 -0.367908 Vib (Bot) 45 0.651298D+00 -0.186221 -0.428789 Vib (Bot) 46 0.647804D+00 -0.188557 -0.434168 Vib (Bot) 47 0.639849D+00 -0.193923 -0.446523 Vib (Bot) 48 0.637577D+00 -0.195467 -0.450079 Vib (Bot) 49 0.629153D+00 -0.201244 -0.463381 Vib (Bot) 50 0.614584D+00 -0.211419 -0.486809 Vib (Bot) 51 0.609511D+00 -0.215018 -0.495098 Vib (Bot) 52 0.577373D+00 -0.238544 -0.549267 Vib (Bot) 53 0.574784D+00 -0.240495 -0.553761 Vib (Bot) 54 0.570875D+00 -0.243459 -0.560585 Vib (Bot) 55 0.558973D+00 -0.252609 -0.581655 Vib (Bot) 56 0.544217D+00 -0.264228 -0.608408 Vib (Bot) 57 0.540009D+00 -0.267599 -0.616169 Vib (Bot) 58 0.523174D+00 -0.281354 -0.647842 Vib (Bot) 59 0.509225D+00 -0.293091 -0.674866 Vib (Bot) 60 0.503642D+00 -0.297878 -0.685889 Vib (Bot) 61 0.488041D+00 -0.311543 -0.717355 Vib (Bot) 62 0.475359D+00 -0.322979 -0.743685 Vib (Bot) 63 0.448627D+00 -0.348115 -0.801564 Vib (Bot) 64 0.447075D+00 -0.349619 -0.805028 Vib (Bot) 65 0.445185D+00 -0.351459 -0.809265 Vib (Bot) 66 0.443109D+00 -0.353489 -0.813939 Vib (Bot) 67 0.438280D+00 -0.358248 -0.824897 Vib (Bot) 68 0.430003D+00 -0.366529 -0.843963 Vib (Bot) 69 0.421155D+00 -0.375558 -0.864754 Vib (Bot) 70 0.418709D+00 -0.378088 -0.870580 Vib (Bot) 71 0.412703D+00 -0.384363 -0.885028 Vib (Bot) 72 0.406042D+00 -0.391429 -0.901299 Vib (Bot) 73 0.396919D+00 -0.401298 -0.924023 Vib (Bot) 74 0.394332D+00 -0.404138 -0.930563 Vib (Bot) 75 0.392019D+00 -0.406693 -0.936444 Vib (Bot) 76 0.387161D+00 -0.412109 -0.948916 Vib (Bot) 77 0.377375D+00 -0.423227 -0.974517 Vib (Bot) 78 0.374714D+00 -0.426301 -0.981593 Vib (Bot) 79 0.370554D+00 -0.431148 -0.992756 Vib (Bot) 80 0.355466D+00 -0.449202 -1.034327 Vib (Bot) 81 0.326199D+00 -0.486517 -1.120247 Vib (Bot) 82 0.320614D+00 -0.494017 -1.137517 Vib (Bot) 83 0.320274D+00 -0.494478 -1.138578 Vib (Bot) 84 0.318452D+00 -0.496956 -1.144284 Vib (Bot) 85 0.301689D+00 -0.520440 -1.198357 Vib (Bot) 86 0.299387D+00 -0.523768 -1.206020 Vib (Bot) 87 0.275408D+00 -0.560023 -1.289501 Vib (Bot) 88 0.269867D+00 -0.568851 -1.309827 Vib (V=0) 17.156407 39.504086 Vib (V=0) 1 0.771910D+01 0.887566 2.043697 Vib (V=0) 2 0.636989D+01 0.804132 1.851582 Vib (V=0) 3 0.493749D+01 0.693506 1.596857 Vib (V=0) 4 0.466498D+01 0.668850 1.540083 Vib (V=0) 5 0.443924D+01 0.647309 1.490484 Vib (V=0) 6 0.386577D+01 0.587236 1.352162 Vib (V=0) 7 0.347602D+01 0.541082 1.245887 Vib (V=0) 8 0.296563D+01 0.472117 1.087090 Vib (V=0) 9 0.285198D+01 0.455146 1.048012 Vib (V=0) 10 0.267455D+01 0.427251 0.983781 Vib (V=0) 11 0.255244D+01 0.406955 0.937048 Vib (V=0) 12 0.238894D+01 0.378206 0.870852 Vib (V=0) 13 0.236559D+01 0.373939 0.861026 Vib (V=0) 14 0.216425D+01 0.335308 0.772074 Vib (V=0) 15 0.210951D+01 0.324182 0.746457 Vib (V=0) 16 0.208138D+01 0.318351 0.733030 Vib (V=0) 17 0.202606D+01 0.306652 0.706093 Vib (V=0) 18 0.193114D+01 0.285813 0.658110 Vib (V=0) 19 0.189153D+01 0.276814 0.637387 Vib (V=0) 20 0.184524D+01 0.266054 0.612612 Vib (V=0) 21 0.177185D+01 0.248427 0.572024 Vib (V=0) 22 0.175303D+01 0.243790 0.561347 Vib (V=0) 23 0.169374D+01 0.228848 0.526942 Vib (V=0) 24 0.165586D+01 0.219024 0.504321 Vib (V=0) 25 0.164791D+01 0.216935 0.499510 Vib (V=0) 26 0.160565D+01 0.205651 0.473530 Vib (V=0) 27 0.157588D+01 0.197523 0.454812 Vib (V=0) 28 0.156596D+01 0.194782 0.448501 Vib (V=0) 29 0.155925D+01 0.192917 0.444207 Vib (V=0) 30 0.153793D+01 0.186937 0.430438 Vib (V=0) 31 0.150904D+01 0.178700 0.411471 Vib (V=0) 32 0.149146D+01 0.173612 0.399757 Vib (V=0) 33 0.146927D+01 0.167102 0.384767 Vib (V=0) 34 0.145509D+01 0.162889 0.375066 Vib (V=0) 35 0.141475D+01 0.150679 0.346952 Vib (V=0) 36 0.140978D+01 0.149152 0.343436 Vib (V=0) 37 0.139832D+01 0.145607 0.335271 Vib (V=0) 38 0.137808D+01 0.139275 0.320693 Vib (V=0) 39 0.137285D+01 0.137623 0.316888 Vib (V=0) 40 0.136864D+01 0.136289 0.313818 Vib (V=0) 41 0.136767D+01 0.135981 0.313108 Vib (V=0) 42 0.136335D+01 0.134607 0.309943 Vib (V=0) 43 0.135647D+01 0.132409 0.304883 Vib (V=0) 44 0.135388D+01 0.131581 0.302976 Vib (V=0) 45 0.132109D+01 0.120932 0.278457 Vib (V=0) 46 0.131832D+01 0.120021 0.276359 Vib (V=0) 47 0.131204D+01 0.117947 0.271582 Vib (V=0) 48 0.131025D+01 0.117354 0.270218 Vib (V=0) 49 0.130364D+01 0.115157 0.265158 Vib (V=0) 50 0.129228D+01 0.111358 0.256411 Vib (V=0) 51 0.128836D+01 0.110036 0.253366 Vib (V=0) 52 0.126378D+01 0.101671 0.234107 Vib (V=0) 53 0.126182D+01 0.100999 0.232559 Vib (V=0) 54 0.125888D+01 0.099984 0.230222 Vib (V=0) 55 0.124997D+01 0.096899 0.223117 Vib (V=0) 56 0.123903D+01 0.093083 0.214332 Vib (V=0) 57 0.123594D+01 0.091998 0.211833 Vib (V=0) 58 0.122368D+01 0.087667 0.201862 Vib (V=0) 59 0.121366D+01 0.084097 0.193640 Vib (V=0) 60 0.120969D+01 0.082673 0.190361 Vib (V=0) 61 0.119870D+01 0.078711 0.181239 Vib (V=0) 62 0.118990D+01 0.075512 0.173872 Vib (V=0) 63 0.117176D+01 0.068840 0.158510 Vib (V=0) 64 0.117073D+01 0.068456 0.157626 Vib (V=0) 65 0.116947D+01 0.067989 0.156551 Vib (V=0) 66 0.116809D+01 0.067477 0.155371 Vib (V=0) 67 0.116490D+01 0.066288 0.152634 Vib (V=0) 68 0.115947D+01 0.064260 0.147964 Vib (V=0) 69 0.115374D+01 0.062107 0.143006 Vib (V=0) 70 0.115216D+01 0.061514 0.141641 Vib (V=0) 71 0.114832D+01 0.060064 0.138303 Vib (V=0) 72 0.114410D+01 0.058466 0.134622 Vib (V=0) 73 0.113839D+01 0.056292 0.129617 Vib (V=0) 74 0.113679D+01 0.055679 0.128206 Vib (V=0) 75 0.113536D+01 0.055133 0.126948 Vib (V=0) 76 0.113237D+01 0.053989 0.124314 Vib (V=0) 77 0.112643D+01 0.051703 0.119051 Vib (V=0) 78 0.112483D+01 0.051086 0.117630 Vib (V=0) 79 0.112234D+01 0.050125 0.115418 Vib (V=0) 80 0.111348D+01 0.046682 0.107489 Vib (V=0) 81 0.109700D+01 0.040206 0.092577 Vib (V=0) 82 0.109396D+01 0.039003 0.089808 Vib (V=0) 83 0.109378D+01 0.038930 0.089640 Vib (V=0) 84 0.109280D+01 0.038541 0.088743 Vib (V=0) 85 0.108397D+01 0.035016 0.080627 Vib (V=0) 86 0.108278D+01 0.034540 0.079532 Vib (V=0) 87 0.107083D+01 0.029722 0.068436 Vib (V=0) 88 0.106818D+01 0.028644 0.065956 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.636666D+09 8.803912 20.271756 Rotational 0.388957D+08 7.589902 17.476395 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000001384 -0.000000019 0.000000625 2 16 0.000003625 -0.000000749 -0.000000265 3 16 0.000002939 0.000001851 -0.000000734 4 16 0.000003743 0.000000345 0.000000452 5 16 0.000002232 -0.000001071 0.000001165 6 16 0.000000919 0.000000215 0.000000287 7 15 0.000000019 -0.000001852 0.000001004 8 15 0.000000226 0.000001886 -0.000001213 9 7 0.000000230 -0.000000539 0.000000476 10 7 -0.000000238 0.000000700 -0.000000512 11 6 -0.000000619 -0.000001677 0.000000829 12 6 0.000000063 -0.000001912 0.000001028 13 1 0.000000049 -0.000000989 0.000000440 14 1 -0.000000270 -0.000000399 0.000000427 15 1 0.000000454 -0.000000770 0.000000309 16 6 -0.000000756 -0.000001966 0.000000999 17 1 -0.000000272 -0.000001048 0.000000155 18 1 -0.000000092 -0.000000875 0.000000164 19 1 -0.000000510 -0.000001256 0.000000150 20 6 -0.000000407 -0.000001108 0.000000553 21 1 -0.000000087 -0.000000669 0.000000470 22 1 -0.000000644 -0.000001214 0.000000151 23 1 -0.000000467 -0.000000219 0.000000207 24 6 -0.000000828 -0.000000805 0.000000436 25 6 -0.000001019 -0.000000853 0.000000219 26 1 -0.000000718 -0.000000644 -0.000000067 27 1 -0.000000754 -0.000000049 0.000000258 28 1 -0.000000456 -0.000000625 0.000000137 29 6 -0.000000351 -0.000000400 0.000000265 30 1 -0.000000471 -0.000000170 0.000000200 31 1 -0.000000151 -0.000000391 0.000000307 32 1 0.000000046 -0.000000034 0.000000162 33 6 -0.000000701 -0.000001359 0.000000670 34 1 -0.000000566 -0.000000765 0.000000008 35 1 -0.000000466 -0.000000772 0.000000100 36 1 -0.000000132 -0.000000414 0.000000226 37 6 0.000000253 -0.000001588 0.000000800 38 6 0.000000296 -0.000002097 0.000001136 39 1 0.000000111 -0.000000889 0.000000433 40 1 -0.000000125 -0.000000994 0.000000357 41 1 0.000000035 -0.000001014 0.000000316 42 6 0.000000939 -0.000001732 0.000000900 43 1 0.000000689 -0.000000602 0.000000427 44 1 0.000000361 -0.000000616 0.000001107 45 1 -0.000000071 -0.000000375 0.000000287 46 6 0.000000549 -0.000001196 0.000001193 47 1 0.000000401 -0.000000158 0.000000316 48 1 -0.000000400 -0.000000191 0.000000429 49 1 0.000000073 -0.000000801 0.000000266 50 6 -0.000001019 0.000001071 -0.000000264 51 6 -0.000002827 0.000001380 -0.000000281 52 1 -0.000001056 -0.000000252 0.000001000 53 1 0.000001417 0.000001591 -0.000000433 54 1 0.000000081 -0.000002002 -0.000002160 55 6 -0.000001122 0.000001586 -0.000000840 56 1 -0.000000559 0.000000401 -0.000000219 57 1 -0.000000661 0.000000238 -0.000001058 58 1 -0.000001072 0.000000981 -0.000000536 59 6 0.000000156 -0.000001418 -0.000001080 60 1 -0.000000209 -0.000001345 0.000001065 61 1 -0.000002669 0.000001638 -0.000000182 62 1 0.000002109 0.000000766 0.000001010 63 6 -0.000000284 0.000001206 -0.000000691 64 6 -0.000000538 0.000001998 -0.000001116 65 1 -0.000000261 0.000001036 -0.000000419 66 1 0.000000186 0.000000725 -0.000000277 67 1 -0.000000298 0.000000761 -0.000000447 68 6 -0.000000008 0.000001294 -0.000000060 69 1 0.000000105 0.000000238 -0.000000535 70 1 0.000000652 0.000000687 -0.000000024 71 1 -0.000000043 0.000000937 -0.000000270 72 6 -0.000000815 0.000001140 -0.000000883 73 1 -0.000000358 0.000000718 -0.000000072 74 1 -0.000000509 0.000000319 -0.000000327 75 1 -0.000000444 0.000000227 -0.000000146 76 6 0.000000360 0.000000907 -0.000003052 77 6 0.000008425 0.000029144 0.000016252 78 1 0.000023662 -0.000025749 0.000013532 79 1 -0.000039763 -0.000007713 0.000004461 80 1 0.000008518 0.000012588 -0.000036432 81 6 -0.000000730 0.000001277 -0.000001439 82 1 0.000000510 0.000000007 -0.000000532 83 1 -0.000000206 0.000001517 -0.000000629 84 1 0.000000491 0.000001215 0.000000561 85 6 0.000000246 0.000001065 -0.000001094 86 1 0.000000516 0.000001090 0.000000143 87 1 -0.000000001 0.000001338 -0.000000301 88 1 -0.000000045 0.000000262 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039763 RMS 0.000004781 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 --- 0.00013 0.00020 0.00036 0.00055 0.00059 Eigenvalues --- 0.00070 0.00086 0.00103 0.00117 0.00137 Eigenvalues --- 0.00157 0.00184 0.00198 0.00201 0.00215 Eigenvalues --- 0.00224 0.00236 0.00277 0.00283 0.00305 Eigenvalues --- 0.00311 0.00324 0.00332 0.00340 0.00460 Eigenvalues --- 0.00468 0.00500 0.00553 0.00556 0.00579 Eigenvalues --- 0.00608 0.00623 0.00626 0.00643 0.00660 Eigenvalues --- 0.00663 0.00688 0.00695 0.00709 0.00736 Eigenvalues --- 0.00748 0.00800 0.00806 0.00814 0.00836 Eigenvalues --- 0.00855 0.00894 0.00929 0.00937 0.00948 Eigenvalues --- 0.00966 0.01086 0.01100 0.01131 0.01228 Eigenvalues --- 0.01235 0.01349 0.01358 0.01371 0.01390 Eigenvalues --- 0.01474 0.01493 0.01523 0.01573 0.01692 Eigenvalues --- 0.01706 0.02144 0.02193 0.02260 0.02272 Eigenvalues --- 0.02330 0.02626 0.02659 0.03641 0.04093 Eigenvalues --- 0.04198 0.05107 0.05162 0.05277 0.05295 Eigenvalues --- 0.05302 0.05305 0.05339 0.05376 0.05390 Eigenvalues --- 0.05478 0.05696 0.05701 0.05851 0.05869 Eigenvalues --- 0.05881 0.05890 0.05900 0.05918 0.05936 Eigenvalues --- 0.05960 0.05967 0.05982 0.05999 0.06016 Eigenvalues --- 0.06059 0.06079 0.06359 0.06483 0.06839 Eigenvalues --- 0.06903 0.06914 0.06925 0.06956 0.06980 Eigenvalues --- 0.06988 0.07016 0.07071 0.07109 0.07147 Eigenvalues --- 0.07177 0.08122 0.10235 0.10374 0.10432 Eigenvalues --- 0.10438 0.10532 0.10561 0.10592 0.10627 Eigenvalues --- 0.10647 0.10677 0.10707 0.10729 0.10745 Eigenvalues --- 0.10765 0.10793 0.10815 0.10836 0.10864 Eigenvalues --- 0.10895 0.10935 0.10940 0.10949 0.10998 Eigenvalues --- 0.11017 0.11267 0.11518 0.11679 0.11687 Eigenvalues --- 0.11705 0.11725 0.11761 0.11782 0.11954 Eigenvalues --- 0.11985 0.12088 0.12104 0.12409 0.13102 Eigenvalues --- 0.16892 0.16971 0.16984 0.17115 0.17463 Eigenvalues --- 0.17502 0.18019 0.18027 0.18072 0.18107 Eigenvalues --- 0.18240 0.18339 0.18799 0.19975 0.20031 Eigenvalues --- 0.20061 0.20136 0.21564 0.21605 0.23208 Eigenvalues --- 0.26170 0.26315 0.26447 0.26517 0.27034 Eigenvalues --- 0.34063 0.34377 0.35808 0.37328 0.37532 Eigenvalues --- 0.38096 0.38803 0.38954 0.39004 0.39135 Eigenvalues --- 0.39209 0.39302 0.40063 0.40097 0.40243 Eigenvalues --- 0.40289 0.46178 0.47941 0.48162 0.48641 Eigenvalues --- 0.48715 0.52330 0.62707 0.62866 0.62934 Eigenvalues --- 0.62971 0.63464 0.63492 0.66005 0.66197 Eigenvalues --- 0.66804 0.67004 0.67048 0.67200 0.69563 Eigenvalues --- 0.69736 0.69818 0.69890 0.70338 0.70420 Eigenvalues --- 0.77119 0.77193 0.77440 0.79822 0.80113 Eigenvalues --- 0.80333 0.80532 0.80707 0.80779 0.80859 Eigenvalues --- 0.81061 0.81178 0.81539 0.81713 0.81828 Eigenvalues --- 0.81888 0.82061 0.82118 0.82147 0.82387 Eigenvalues --- 0.82544 0.82581 0.82785 0.83288 0.85415 Eigenvalues --- 0.85666 0.85816 0.86019 0.86130 0.86375 Eigenvalues --- 0.86841 0.87007 0.87203 0.87314 0.87465 Eigenvalues --- 0.87683 0.88713 1.02455 Angle between quadratic step and forces= 86.94 degrees. Linear search not attempted -- first point. B after Tr= -0.000018 -0.000013 0.000103 Rot= 1.000000 -0.000010 -0.000000 -0.000002 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00030 0.00000 0.00000 0.00003 0.00001 -0.00030 Y1 1.79684 -0.00000 0.00000 -0.00006 -0.00007 1.79677 Z1 0.02681 0.00000 0.00000 0.00036 0.00050 0.02732 X2 0.23681 0.00000 0.00000 -0.00011 -0.00014 0.23666 Y2 4.06456 -0.00000 0.00000 0.00014 0.00021 4.06477 Z2 -4.04174 -0.00000 0.00000 0.00046 0.00064 -4.04110 X3 -2.14290 0.00000 0.00000 -0.00027 -0.00031 -2.14320 Y3 6.26805 0.00000 0.00000 -0.00016 -0.00014 6.26791 Z3 -1.96966 -0.00000 0.00000 0.00061 0.00084 -1.96882 X4 0.06587 0.00000 0.00000 -0.00037 -0.00042 0.06546 Y4 8.69030 0.00000 0.00000 -0.00010 -0.00012 8.69019 Z4 0.14876 0.00000 0.00000 0.00066 0.00094 0.14969 X5 2.17172 0.00000 0.00000 -0.00015 -0.00019 2.17153 Y5 6.11541 -0.00000 0.00000 -0.00008 -0.00013 6.11528 Z5 2.20753 0.00000 0.00000 0.00047 0.00070 2.20822 X6 -0.30977 0.00000 0.00000 0.00003 0.00000 -0.30976 Y6 3.92355 0.00000 0.00000 -0.00027 -0.00036 3.92319 Z6 4.16360 0.00000 0.00000 0.00050 0.00068 4.16428 X7 5.44552 0.00000 0.00000 0.00004 0.00003 5.44555 Y7 -1.57289 -0.00000 0.00000 0.00000 0.00001 -1.57288 Z7 -0.04135 0.00000 0.00000 0.00005 0.00012 -0.04123 X8 -5.42523 0.00000 0.00000 0.00005 0.00003 -5.42520 Y8 -1.61032 0.00000 0.00000 -0.00004 -0.00007 -1.61039 Z8 0.04107 -0.00000 0.00000 -0.00008 -0.00000 0.04107 X9 2.86591 0.00000 0.00000 0.00008 0.00006 2.86597 Y9 -0.07951 -0.00000 0.00000 0.00002 0.00001 -0.07950 Z9 0.10774 0.00000 0.00000 0.00038 0.00048 0.10822 X10 -2.83014 -0.00000 0.00000 0.00013 0.00011 -2.83003 Y10 -0.14187 0.00000 0.00000 -0.00017 -0.00019 -0.14206 Z10 -0.10877 -0.00000 0.00000 0.00008 0.00018 -0.10858 X11 6.58957 -0.00000 0.00000 0.00047 0.00046 6.59003 Y11 -2.07565 -0.00000 0.00000 -0.00013 -0.00019 -2.07583 Z11 3.31282 0.00000 0.00000 -0.00012 -0.00006 3.31276 X12 7.56255 0.00000 0.00000 0.00063 0.00061 7.56316 Y12 0.47884 -0.00000 0.00000 -0.00018 -0.00026 0.47859 Z12 4.35646 0.00000 0.00000 -0.00014 -0.00003 4.35643 X13 7.93303 0.00000 0.00000 0.00093 0.00091 7.93394 Y13 0.21625 -0.00000 0.00000 -0.00028 -0.00040 0.21585 Z13 6.39279 0.00000 0.00000 -0.00020 -0.00010 6.39269 X14 6.11568 -0.00000 0.00000 0.00060 0.00058 6.11625 Y14 1.96864 -0.00000 0.00000 -0.00016 -0.00024 1.96840 Z14 4.15240 0.00000 0.00000 0.00015 0.00029 4.15269 X15 9.33263 0.00000 0.00000 0.00050 0.00048 9.33311 Y15 1.10906 -0.00000 0.00000 -0.00015 -0.00020 1.10886 Z15 3.47632 0.00000 0.00000 -0.00037 -0.00025 3.47607 X16 8.68532 -0.00000 0.00000 0.00053 0.00053 8.68584 Y16 -4.07356 -0.00000 0.00000 -0.00013 -0.00019 -4.07375 Z16 3.63911 0.00000 0.00000 -0.00051 -0.00049 3.63862 X17 9.33448 -0.00000 0.00000 0.00084 0.00083 9.33531 Y17 -3.99314 -0.00000 0.00000 -0.00022 -0.00031 -3.99345 Z17 5.62225 0.00000 0.00000 -0.00061 -0.00059 5.62166 X18 10.33561 -0.00000 0.00000 0.00034 0.00034 10.33594 Y18 -3.73020 -0.00000 0.00000 -0.00006 -0.00009 -3.73028 Z18 2.42312 0.00000 0.00000 -0.00075 -0.00072 2.42239 X19 8.00200 -0.00000 0.00000 0.00050 0.00050 8.00251 Y19 -6.00503 -0.00000 0.00000 -0.00012 -0.00018 -6.00521 Z19 3.29237 0.00000 0.00000 -0.00050 -0.00052 3.29185 X20 4.33412 -0.00000 0.00000 0.00070 0.00069 4.33481 Y20 -2.75293 -0.00000 0.00000 -0.00021 -0.00031 -2.75324 Z20 5.05765 0.00000 0.00000 0.00016 0.00020 5.05785 X21 5.08213 -0.00000 0.00000 0.00094 0.00093 5.08307 Y21 -2.81748 -0.00000 0.00000 -0.00020 -0.00034 -2.81782 Z21 7.00581 0.00000 0.00000 0.00007 0.00011 7.00593 X22 3.46445 -0.00000 0.00000 0.00071 0.00071 3.46516 Y22 -4.59079 -0.00000 0.00000 -0.00023 -0.00033 -4.59112 Z22 4.66389 0.00000 0.00000 0.00025 0.00026 4.66416 X23 2.86435 -0.00000 0.00000 0.00064 0.00063 2.86498 Y23 -1.28146 -0.00000 0.00000 -0.00025 -0.00035 -1.28181 Z23 4.97091 0.00000 0.00000 0.00035 0.00042 4.97133 X24 4.89222 -0.00000 0.00000 -0.00018 -0.00018 4.89204 Y24 -4.71367 -0.00000 0.00000 0.00004 0.00008 -4.71359 Z24 -1.68245 0.00000 0.00000 0.00004 0.00005 -1.68241 X25 3.36669 -0.00000 0.00000 0.00006 0.00006 3.36675 Y25 -6.39625 -0.00000 0.00000 -0.00001 -0.00002 -6.39627 Z25 0.15584 0.00000 0.00000 0.00019 0.00017 0.15600 X26 2.67901 -0.00000 0.00000 -0.00011 -0.00010 2.67891 Y26 -8.05521 -0.00000 0.00000 0.00003 0.00005 -8.05516 Z26 -0.90728 -0.00000 0.00000 0.00022 0.00016 -0.90712 X27 1.71568 -0.00000 0.00000 0.00016 0.00016 1.71584 Y27 -5.37381 -0.00000 0.00000 -0.00003 -0.00006 -5.37387 Z27 0.90560 0.00000 0.00000 0.00047 0.00047 0.90606 X28 4.51210 -0.00000 0.00000 0.00027 0.00028 4.51238 Y28 -7.09785 -0.00000 0.00000 -0.00009 -0.00013 -7.09798 Z28 1.73830 0.00000 0.00000 -0.00000 -0.00004 1.73826 X29 3.15961 -0.00000 0.00000 -0.00047 -0.00048 3.15913 Y29 -4.31009 -0.00000 0.00000 0.00013 0.00020 -4.30989 Z29 -4.01596 0.00000 0.00000 0.00028 0.00029 -4.01567 X30 2.30806 -0.00000 0.00000 -0.00057 -0.00057 2.30749 Y30 -6.15479 -0.00000 0.00000 0.00015 0.00024 -6.15455 Z30 -4.49809 0.00000 0.00000 0.00034 0.00032 -4.49778 X31 4.18614 -0.00000 0.00000 -0.00068 -0.00068 4.18546 Y31 -3.64964 -0.00000 0.00000 0.00015 0.00027 -3.64938 Z31 -5.68912 0.00000 0.00000 0.00016 0.00019 -5.68892 X32 1.61494 0.00000 0.00000 -0.00039 -0.00040 1.61454 Y32 -2.97610 -0.00000 0.00000 0.00014 0.00020 -2.97590 Z32 -3.59965 0.00000 0.00000 0.00052 0.00057 -3.59909 X33 7.26646 -0.00000 0.00000 -0.00029 -0.00029 7.26617 Y33 -6.18370 -0.00000 0.00000 0.00008 0.00014 -6.18357 Z33 -2.51100 0.00000 0.00000 -0.00034 -0.00037 -2.51137 X34 6.63699 -0.00000 0.00000 -0.00039 -0.00038 6.63661 Y34 -8.03802 -0.00000 0.00000 0.00011 0.00019 -8.03783 Z34 -3.23873 0.00000 0.00000 -0.00036 -0.00042 -3.23915 X35 8.58710 -0.00000 0.00000 -0.00007 -0.00007 8.58703 Y35 -6.54027 -0.00000 0.00000 -0.00001 0.00003 -6.54025 Z35 -0.94525 0.00000 0.00000 -0.00055 -0.00058 -0.94583 X36 8.29908 -0.00000 0.00000 -0.00051 -0.00051 8.29856 Y36 -5.23837 -0.00000 0.00000 0.00016 0.00026 -5.23812 Z36 -4.04558 0.00000 0.00000 -0.00044 -0.00044 -4.04602 X37 7.81747 0.00000 0.00000 -0.00023 -0.00025 7.81722 Y37 0.33674 -0.00000 0.00000 0.00010 0.00015 0.33689 Z37 -1.91027 0.00000 0.00000 -0.00019 -0.00008 -1.91035 X38 10.59377 0.00000 0.00000 -0.00018 -0.00019 10.59357 Y38 -0.49088 -0.00000 0.00000 0.00010 0.00015 -0.49072 Z38 -1.58665 0.00000 0.00000 -0.00066 -0.00057 -1.58722 X39 11.73725 0.00000 0.00000 -0.00040 -0.00042 11.73682 Y39 0.56937 -0.00000 0.00000 0.00017 0.00025 0.56963 Z39 -2.97559 0.00000 0.00000 -0.00080 -0.00069 -2.97628 X40 10.88325 -0.00000 0.00000 -0.00022 -0.00023 10.88302 Y40 -2.51741 -0.00000 0.00000 0.00012 0.00018 -2.51723 Z40 -1.95040 0.00000 0.00000 -0.00079 -0.00074 -1.95114 X41 11.34419 0.00000 0.00000 0.00012 0.00010 11.34429 Y41 -0.04859 -0.00000 0.00000 0.00003 0.00004 -0.04854 Z41 0.29954 0.00000 0.00000 -0.00076 -0.00066 0.29888 X42 7.55595 0.00000 0.00000 -0.00016 -0.00018 7.55577 Y42 3.18054 -0.00000 0.00000 0.00007 0.00010 3.18064 Z42 -1.26741 0.00000 0.00000 0.00000 0.00017 -1.26724 X43 9.01170 0.00000 0.00000 -0.00031 -0.00034 9.01136 Y43 4.18491 -0.00000 0.00000 0.00013 0.00019 4.18510 Z43 -2.37773 0.00000 0.00000 -0.00014 0.00005 -2.37769 X44 7.83744 0.00000 0.00000 0.00011 0.00008 7.83752 Y44 3.65429 -0.00000 0.00000 -0.00004 -0.00004 3.65425 Z44 0.72767 0.00000 0.00000 -0.00001 0.00017 0.72784 X45 5.68763 -0.00000 0.00000 -0.00023 -0.00027 5.68737 Y45 3.88415 -0.00000 0.00000 0.00009 0.00014 3.88429 Z45 -1.85029 0.00000 0.00000 0.00029 0.00047 -1.84982 X46 7.13453 0.00000 0.00000 -0.00068 -0.00070 7.13383 Y46 0.17922 -0.00000 0.00000 0.00024 0.00034 0.17957 Z46 -4.74905 0.00000 0.00000 -0.00009 0.00002 -4.74903 X47 8.24631 0.00000 0.00000 -0.00089 -0.00091 8.24539 Y47 1.64414 -0.00000 0.00000 0.00033 0.00046 1.64460 Z47 -5.73507 0.00000 0.00000 -0.00018 -0.00005 -5.73512 X48 5.11306 -0.00000 0.00000 -0.00075 -0.00077 5.11229 Y48 0.58588 -0.00000 0.00000 0.00019 0.00029 0.58617 Z48 -5.06773 0.00000 0.00000 0.00026 0.00038 -5.06735 X49 7.61845 0.00000 0.00000 -0.00076 -0.00078 7.61767 Y49 -1.64908 -0.00000 0.00000 0.00030 0.00042 -1.64866 Z49 -5.60306 0.00000 0.00000 -0.00026 -0.00019 -5.60325 X50 -5.56847 -0.00000 0.00000 -0.00030 -0.00031 -5.56878 Y50 -3.40194 0.00000 0.00000 0.00028 0.00019 -3.40174 Z50 3.13398 -0.00000 0.00000 0.00007 0.00011 3.13409 X51 -2.95588 -0.00000 0.00000 -0.00039 -0.00040 -2.95628 Y51 -4.56683 0.00000 0.00000 0.00031 0.00021 -4.56662 Z51 3.74646 -0.00000 0.00000 0.00053 0.00055 3.74700 X52 -3.05939 -0.00000 0.00000 -0.00070 -0.00070 -3.06009 Y52 -5.32005 -0.00000 0.00000 0.00044 0.00031 -5.31975 Z52 5.69038 0.00000 0.00000 0.00058 0.00057 5.69096 X53 -1.45811 0.00000 0.00000 -0.00034 -0.00035 -1.45846 Y53 -3.11640 0.00000 0.00000 0.00028 0.00019 -3.11621 Z53 3.68531 -0.00000 0.00000 0.00066 0.00070 3.68601 X54 -2.42602 0.00000 0.00000 -0.00023 -0.00023 -2.42625 Y54 -6.13514 -0.00000 0.00000 0.00021 0.00014 -6.13500 Z54 2.50138 -0.00000 0.00000 0.00071 0.00069 2.50207 X55 -7.60919 -0.00000 0.00000 -0.00036 -0.00036 -7.60954 Y55 -5.47726 0.00000 0.00000 0.00033 0.00023 -5.47704 Z55 3.27775 -0.00000 0.00000 0.00003 0.00003 3.27778 X56 -7.65813 -0.00000 0.00000 -0.00061 -0.00061 -7.65873 Y56 -6.18591 0.00000 0.00000 0.00051 0.00037 -6.18553 Z56 5.24182 -0.00000 0.00000 0.00009 0.00008 5.24189 X57 -7.19332 -0.00000 0.00000 -0.00025 -0.00024 -7.19356 Y57 -7.09635 0.00000 0.00000 0.00021 0.00013 -7.09622 Z57 2.04463 -0.00000 0.00000 0.00023 0.00019 2.04483 X58 -9.50991 -0.00000 0.00000 -0.00029 -0.00029 -9.51020 Y58 -4.77206 0.00000 0.00000 0.00033 0.00023 -4.77183 Z58 2.81703 -0.00000 0.00000 -0.00026 -0.00025 2.81678 X59 -6.06359 0.00000 0.00000 -0.00059 -0.00060 -6.06418 Y59 -1.47896 -0.00000 0.00000 0.00055 0.00041 -1.47855 Z59 5.27946 -0.00000 0.00000 -0.00022 -0.00015 5.27931 X60 -5.70961 -0.00000 0.00000 -0.00098 -0.00099 -5.71061 Y60 -2.45162 -0.00000 0.00000 0.00070 0.00053 -2.45109 Z60 7.09009 0.00000 0.00000 -0.00006 -0.00000 7.09009 X61 -8.02677 -0.00000 0.00000 -0.00055 -0.00057 -8.02733 Y61 -0.80866 0.00000 0.00000 0.00068 0.00054 -0.80812 Z61 5.30998 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-0.00000 0.00000 0.00065 0.00062 -3.98461 X74 -4.48598 -0.00000 0.00000 0.00008 0.00008 -4.48590 Y74 -7.40451 0.00000 0.00000 0.00000 -0.00001 -7.40452 Z74 -0.76390 -0.00000 0.00000 0.00059 0.00054 -0.76336 X75 -1.88006 -0.00000 0.00000 0.00014 0.00014 -1.87992 Y75 -5.42256 0.00000 0.00000 -0.00007 -0.00006 -5.42262 Z75 -1.65807 -0.00000 0.00000 0.00063 0.00062 -1.65745 X76 -8.12671 0.00000 0.00000 0.00017 0.00015 -8.12656 Y76 0.74704 0.00000 0.00000 0.00008 0.00004 0.74708 Z76 -0.11264 -0.00000 0.00000 -0.00050 -0.00038 -0.11302 X77 -7.59137 0.00001 0.00000 0.00008 0.00005 -7.59132 Y77 3.03694 0.00003 0.00000 0.00009 0.00002 3.03697 Z77 1.64360 0.00002 0.00000 -0.00040 -0.00023 1.64337 X78 -8.72803 0.00002 0.00000 0.00242 0.00239 -8.72565 Y78 4.63906 -0.00003 0.00000 0.00092 0.00086 4.63992 Z78 0.94018 0.00001 0.00000 -0.00192 -0.00173 0.93846 X79 -5.59237 -0.00004 0.00000 0.00045 0.00042 -5.59196 Y79 3.60188 -0.00001 0.00000 -0.00154 -0.00160 3.60028 Z79 1.61661 0.00000 0.00000 0.00205 0.00222 1.61884 X80 -8.16658 0.00001 0.00000 -0.00259 -0.00262 -8.16919 Y80 2.69890 0.00001 0.00000 0.00087 0.00076 2.69966 Z80 3.60532 -0.00004 0.00000 -0.00113 -0.00097 3.60435 X81 -10.77725 -0.00000 0.00000 0.00003 0.00001 -10.77723 Y81 -0.28779 0.00000 0.00000 0.00021 0.00015 -0.28764 Z81 0.51843 -0.00000 0.00000 -0.00087 -0.00077 0.51766 X82 -12.15234 0.00000 0.00000 0.00015 0.00013 -12.15221 Y82 1.23847 0.00000 0.00000 0.00026 0.00021 1.23868 Z82 0.13901 -0.00000 0.00000 -0.00106 -0.00093 0.13808 X83 -10.96764 -0.00000 0.00000 -0.00028 -0.00030 -10.96794 Y83 -0.79815 0.00000 0.00000 0.00022 0.00012 -0.79803 Z83 2.52404 -0.00000 0.00000 -0.00090 -0.00081 2.52324 X84 -11.32220 0.00000 0.00000 0.00012 0.00011 -11.32209 Y84 -1.92584 0.00000 0.00000 0.00023 0.00020 -1.92564 Z84 -0.63755 0.00000 0.00000 -0.00094 -0.00088 -0.63842 X85 -8.17852 0.00000 0.00000 0.00057 0.00055 -8.17797 Y85 1.82421 0.00000 0.00000 -0.00018 -0.00016 1.82405 Z85 -2.83198 -0.00000 0.00000 -0.00061 -0.00047 -2.83245 X86 -9.49569 0.00000 0.00000 0.00069 0.00066 -9.49503 Y86 3.44040 0.00000 0.00000 -0.00009 -0.00007 3.44033 Z86 -2.85084 0.00000 0.00000 -0.00093 -0.00076 -2.85160 X87 -8.86741 -0.00000 0.00000 0.00060 0.00058 -8.86683 Y87 0.44794 0.00000 0.00000 -0.00029 -0.00025 0.44769 Z87 -4.22428 -0.00000 0.00000 -0.00051 -0.00040 -4.22468 X88 -6.29692 -0.00000 0.00000 0.00068 0.00065 -6.29627 Y88 2.51136 0.00000 0.00000 -0.00040 -0.00036 2.51100 Z88 -3.41731 -0.00000 0.00000 -0.00052 -0.00036 -3.41767 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002616 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.628366D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.429337D+01 0.109126D+02 0.364007D+02 x 0.576784D-01 0.146604D+00 0.489018D+00 y -0.429296D+01 -0.109116D+02 -0.363972D+02 z 0.121529D-01 0.308895D-01 0.103036D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.738111D+03 0.109377D+03 0.121698D+03 aniso 0.690726D+02 0.102355D+02 0.113885D+02 xx 0.768610D+03 0.113896D+03 0.126727D+03 yx -0.643663D+00 -0.953811D-01 -0.106126D+00 yy 0.751934D+03 0.111425D+03 0.123977D+03 zx 0.683462D+01 0.101279D+01 0.112688D+01 zy 0.636558D+00 0.943282D-01 0.104954D+00 zz 0.693790D+03 0.102809D+03 0.114390D+03 ---------------------------------------------------------------------- Dipole orientation: 22 0.02340567 0.03221768 -1.79659642 16 0.34550856 -4.02595207 -4.07243868 16 -2.03208722 -1.97930482 -6.30182306 16 0.18026781 0.17578903 -8.68817959 16 2.22358869 2.25481998 -6.07940835 16 -0.31309028 4.17087271 -3.91555531 15 5.42402299 0.02685710 1.64578148 15 -5.44637960 -0.03644911 1.53740498 7 2.86288492 0.14588272 0.11830958 7 -2.83007193 -0.14709319 0.10352778 6 6.51607224 3.39452524 2.17335500 6 7.50908187 4.45879109 -0.36486975 1 7.84861355 6.49910547 -0.09155539 1 6.08516210 4.23985725 -1.87454465 1 9.29910446 3.60433928 -0.97373755 6 8.58029954 3.74284580 4.20016103 1 9.20378177 5.73473537 4.13407724 1 10.25122655 2.55010441 3.87555673 1 7.87589470 3.38116899 6.12128538 6 4.22851383 5.10693675 2.82521538 1 4.94936131 7.06474784 2.90532129 1 3.33967920 4.69603978 4.65010524 1 2.77988407 5.00495136 1.33388883 6 4.85079969 -1.63095341 4.77418351 6 3.27831319 0.18166415 6.44131492 1 2.58282056 -0.89555847 8.08787344 1 1.63122485 0.91231428 5.39891210 1 4.39285985 1.77720800 7.16272299 6 3.15526171 -3.98623534 4.34076194 1 2.28562907 -4.48528234 6.17248396 1 4.21293152 -5.64349328 3.68943213 1 1.62314644 -3.58664124 2.98732510 6 7.21605044 -2.43204785 6.27363337 1 6.57163675 -3.17372019 8.11725845 1 8.51064253 -0.84982537 6.65234197 1 8.28176262 -3.94979877 5.33792191 6 7.84624123 -1.80435880 -0.23709703 6 10.60659990 -1.44607311 0.62866015 1 11.78273729 -2.81637745 -0.42006104 1 10.87377478 -1.81201248 2.65785940 1 11.33747202 0.45132333 0.20183133 6 7.61422300 -1.15650432 -3.08232247 1 9.09807852 -2.24419745 -4.07017560 1 7.87520286 0.84358641 -3.54659561 1 5.76349634 -1.76223960 -3.81261551 6 7.19944624 -4.65249367 -0.09680215 1 8.34389483 -5.61911973 -1.54943595 1 5.18807243 -4.99699529 -0.53148086 1 7.67025862 -5.50544619 1.73541235 6 -5.65513903 3.04885528 3.33567696 6 -3.06685572 3.69276197 4.53729060 1 -3.20654658 5.63284812 5.29455991 1 -1.54909769 3.65604854 3.10694553 1 -2.54137174 2.45017354 6.10905095 6 -7.72522146 3.15902752 5.38380201 1 -7.81003244 5.12011805 6.09727804 1 -7.31455111 1.92672074 7.00483602 1 -9.60996755 2.67501462 4.65182829 6 -6.15323075 5.19328545 1.41230952 1 -5.83667526 7.00556447 2.39475013 1 -8.10749097 5.19952262 0.71577877 1 -4.84084095 5.09409105 -0.20737654 6 -5.58831167 -2.82575064 3.77797602 6 -8.22859524 -3.48888872 4.81398074 1 -7.98321721 -4.95518057 6.28068195 1 -9.48214737 -4.27711263 3.35646475 1 -9.18126037 -1.86602011 5.69983359 6 -4.43079780 -5.19200098 2.49393613 1 -4.34719507 -6.68971458 3.94600941 1 -2.49521356 -4.80925534 1.83481584 1 -5.53174718 -5.92576242 0.90193454 6 -3.82025780 -2.27837852 6.04217502 1 -3.61038729 -4.05426591 7.11882246 1 -4.57409566 -0.84621058 7.34138412 1 -1.93007856 -1.69942471 5.39209955 6 -8.11372595 -0.21923962 -0.85646308 6 -7.57140486 1.55089570 -3.13399044 1 -8.67695398 0.83714835 -4.75321645 1 -5.56483896 1.55239381 -3.67208950 1 -8.17739107 3.50371024 -2.79815390 6 -10.78612608 0.37315145 0.14444777 1 -12.13542659 -0.02006058 -1.40122143 1 -11.01026476 2.37448905 0.65787411 1 -11.33739556 -0.79494723 1.77174294 6 -8.11456199 -2.93577361 -1.94192420 1 -9.40959626 -2.96741237 -3.57571496 1 -8.80306316 -4.34131542 -0.57898545 1 -6.21623752 -3.49377538 -2.60539338 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.429337D+01 0.109126D+02 0.364007D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.429337D+01 0.109126D+02 0.364007D+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 0.738111D+03 0.109377D+03 0.121698D+03 aniso 0.690726D+02 0.102355D+02 0.113885D+02 xx 0.768392D+03 0.113864D+03 0.126691D+03 yx 0.784235D+01 0.116212D+01 0.129303D+01 yy 0.693991D+03 0.102839D+03 0.114424D+03 zx 0.896248D+00 0.132810D+00 0.147771D+00 zy -0.697337D+00 -0.103335D+00 -0.114975D+00 zz 0.751951D+03 0.111428D+03 0.123980D+03 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-15-18\Freq\RMN15L\def2TZVPP\C24H54N2P2S5Ti1\RZEPA\28-Feb- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZV PP Freq\\MITSIR\\0,1\Ti,-0.0001603558,0.9508455145,0.0141897394\S,0.12 53132869,2.1508738428,-2.138797657\S,-1.133971321,3.3169093007,-1.0422 973968\S,0.0348570842,4.5987111837,0.07871922\S,1.1492244324,3.2361350 568,1.1681727608\S,-0.1639218185,2.0762528038,2.203283459\P,2.88164324 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HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 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 726 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 726 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 726 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 1180 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 1180 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 1180 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 2178 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 88 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 176 to matrix element file. Write BOND TYPES from file 0 offset 0 length 176 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 88 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 88 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 88 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 88 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 88 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 352 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 88 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 88 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 88 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 88 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 88 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 88 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 88 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 88 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 264 to matrix element file. Write NUCLEAR FORCE CONSTANTS from file 10585 offset 0 length 34980 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 792 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 264 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 1844160 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1844160 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1844160 length 1844160 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1844160 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 3686400 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 5532480 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 1920 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 3686400 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1844160 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1844160 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1844160 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1844160 to matrix element file. Write TRANS MO COEFFICIENTS from file 10548 offset 0 length 3686400 to matrix element file. No 2e integrals to process. Job cpu time: 19 days 21 hours 42 minutes 0.3 seconds. Elapsed time: 0 days 3 hours 46 minutes 26.4 seconds. File lengths (MBytes): RWF= 20960 Int= 0 D2E= 0 Chk= 312 Scr= 16 Normal termination of Gaussian 16 at Sat Feb 28 21:51:16 2026.