Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/77277/Gau-28677.inp" -scrdir="/home/rzepa/run/77277/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28678. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Jul-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4831194.cx1b/rwf ---------------------------------------------------------------------- # wb97xd/6-311G(d,p) opt(calcfc,ts,noeigentest,cartesian) scrf=(cpcm,s olvent=water) freq # integral=grid=ultrafine output=wfn ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(2); 2/29=1/2; 99/6=100,12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10,26=4/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1,12=1/99; -------- TOVNIB02 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mn -0.44102 0.48161 0.1221 Cl -1.33244 1.62955 -3.72138 O 0.30138 -0.87164 -0.88596 O -1.97223 -0.6226 0.17305 N 0.89205 1.69762 -0.59907 N -1.51392 2.06777 0.1291 C 1.57865 -1.07822 -1.14775 C 2.04802 -2.40775 -1.36697 C 3.38648 -2.56129 -1.69429 H 3.77563 -3.55892 -1.85834 C 4.28315 -1.4888 -1.82748 C 3.83296 -0.21123 -1.61743 H 4.4998 0.6406 -1.7064 C 2.48892 0.00382 -1.2548 C 2.03509 1.34568 -1.10075 H 2.70259 2.12349 -1.4685 C 0.4243 3.08367 -0.80831 H -0.01666 3.08089 -1.81616 C 1.46244 4.19842 -0.70607 H 2.26109 4.06898 -1.44053 H 1.92413 4.18568 0.28927 C 0.77737 5.54819 -0.95259 H 0.42717 5.58406 -1.99162 H 1.50809 6.3532 -0.83528 C -0.40567 5.76807 -0.00946 H -0.90595 6.71165 -0.24402 H -0.03886 5.85069 1.02133 C -1.42207 4.62221 -0.08601 H -2.21021 4.79599 0.65211 H -1.88978 4.59253 -1.07831 C -0.7105 3.29989 0.17902 H -0.28611 3.34122 1.19171 C -2.80858 2.11119 0.21649 H -3.27705 3.09328 0.23679 C -3.70078 1.00696 0.31798 C -5.07965 1.30037 0.43477 H -5.40355 2.33662 0.40049 C -5.98376 0.28572 0.59693 C -5.51749 -1.04093 0.66754 H -6.2556 -1.81903 0.8227 C -4.18377 -1.39274 0.55701 C -3.23452 -0.33686 0.34771 O 0.09301 0.36414 1.61946 H -7.04401 0.49186 0.68789 H 5.31788 -1.67869 -2.08777 C 2.33857 1.44121 2.1086 C 1.11223 1.30438 2.78111 H 2.57569 2.42656 1.71514 H 0.5379 2.22609 2.83282 C 0.91587 0.42947 3.99181 H 1.52649 -0.47175 3.97174 H 1.18633 1.00686 4.88098 H -0.13614 0.14867 4.07802 C 3.3247 0.4282 1.88625 C 3.02034 -0.95135 1.88728 C 4.64583 0.8298 1.58839 C 4.01458 -1.88629 1.64772 H 1.99737 -1.2798 2.03104 C 5.63868 -0.11099 1.38406 H 4.88013 1.88915 1.54567 C 5.324 -1.47153 1.41261 H 3.76679 -2.94178 1.62709 H 6.65501 0.20798 1.18131 H 6.09905 -2.20867 1.23173 C -3.7213 -2.85125 0.6764 C 1.1049 -3.61049 -1.24381 C -2.74221 -2.98367 1.86069 H -2.38135 -4.01547 1.93275 H -1.87988 -2.32711 1.74103 H -3.24536 -2.73304 2.80079 C -3.04239 -3.28938 -0.6333 H -2.18066 -2.66239 -0.85359 H -2.70167 -4.32741 -0.5505 H -3.74747 -3.22925 -1.46962 C 0.45105 -3.62341 0.15179 H 1.21855 -3.70454 0.92999 H -0.13611 -2.7236 0.32862 H -0.21542 -4.48757 0.24367 C 0.03859 -3.52637 -2.35299 H -0.51663 -2.5893 -2.29929 H 0.51245 -3.59421 -3.33802 H -0.67163 -4.35449 -2.25786 C -4.89288 -3.80962 0.93794 H -5.41756 -3.57565 1.87012 H -5.61922 -3.80431 0.11858 H -4.50374 -4.82865 1.02535 C 1.84818 -4.94439 -1.41187 H 1.1333 -5.76464 -1.29631 H 2.30324 -5.04398 -2.40254 H 2.62862 -5.07526 -0.65474 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 Number of steps in this run= 280 maximum allowed number of steps= 540. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.441018 0.481609 -0.122096 2 17 0 1.332444 1.629552 3.721382 3 8 0 -0.301382 -0.871636 0.885958 4 8 0 1.972225 -0.622603 -0.173047 5 7 0 -0.892049 1.697617 0.599074 6 7 0 1.513923 2.067767 -0.129103 7 6 0 -1.578647 -1.078225 1.147752 8 6 0 -2.048022 -2.407749 1.366969 9 6 0 -3.386481 -2.561292 1.694290 10 1 0 -3.775626 -3.558916 1.858337 11 6 0 -4.283145 -1.488796 1.827480 12 6 0 -3.832960 -0.211233 1.617428 13 1 0 -4.499803 0.640604 1.706402 14 6 0 -2.488919 0.003815 1.254800 15 6 0 -2.035093 1.345684 1.100751 16 1 0 -2.702586 2.123490 1.468497 17 6 0 -0.424300 3.083671 0.808308 18 1 0 0.016655 3.080894 1.816161 19 6 0 -1.462444 4.198417 0.706073 20 1 0 -2.261086 4.068978 1.440528 21 1 0 -1.924132 4.185679 -0.289267 22 6 0 -0.777369 5.548190 0.952593 23 1 0 -0.427172 5.584062 1.991616 24 1 0 -1.508093 6.353197 0.835280 25 6 0 0.405675 5.768069 0.009460 26 1 0 0.905948 6.711651 0.244019 27 1 0 0.038859 5.850685 -1.021334 28 6 0 1.422066 4.622205 0.086009 29 1 0 2.210206 4.795987 -0.652113 30 1 0 1.889777 4.592527 1.078308 31 6 0 0.710495 3.299886 -0.179021 32 1 0 0.286114 3.341216 -1.191707 33 6 0 2.808577 2.111186 -0.216487 34 1 0 3.277051 3.093279 -0.236786 35 6 0 3.700777 1.006956 -0.317978 36 6 0 5.079653 1.300367 -0.434769 37 1 0 5.403545 2.336616 -0.400486 38 6 0 5.983760 0.285718 -0.596930 39 6 0 5.517486 -1.040932 -0.667543 40 1 0 6.255595 -1.819027 -0.822702 41 6 0 4.183765 -1.392740 -0.557006 42 6 0 3.234523 -0.336856 -0.347712 43 8 0 -0.093010 0.364136 -1.619461 44 1 0 7.044015 0.491861 -0.687886 45 1 0 -5.317879 -1.678686 2.087772 46 6 0 -2.338572 1.441214 -2.108597 47 6 0 -1.112231 1.304376 -2.781114 48 1 0 -2.575687 2.426561 -1.715138 49 1 0 -0.537896 2.226088 -2.832815 50 6 0 -0.915871 0.429473 -3.991809 51 1 0 -1.526485 -0.471745 -3.971739 52 1 0 -1.186334 1.006863 -4.880981 53 1 0 0.136140 0.148671 -4.078019 54 6 0 -3.324703 0.428200 -1.886248 55 6 0 -3.020336 -0.951353 -1.887280 56 6 0 -4.645831 0.829797 -1.588388 57 6 0 -4.014583 -1.886293 -1.647716 58 1 0 -1.997365 -1.279796 -2.031036 59 6 0 -5.638681 -0.110993 -1.384061 60 1 0 -4.880130 1.889151 -1.545668 61 6 0 -5.323997 -1.471532 -1.412613 62 1 0 -3.766786 -2.941776 -1.627086 63 1 0 -6.655009 0.207976 -1.181306 64 1 0 -6.099048 -2.208670 -1.231731 65 6 0 3.721303 -2.851247 -0.676399 66 6 0 -1.104900 -3.610487 1.243813 67 6 0 2.742211 -2.983670 -1.860685 68 1 0 2.381345 -4.015471 -1.932750 69 1 0 1.879884 -2.327110 -1.741030 70 1 0 3.245364 -2.733040 -2.800794 71 6 0 3.042386 -3.289377 0.633303 72 1 0 2.180660 -2.662392 0.853585 73 1 0 2.701671 -4.327406 0.550502 74 1 0 3.747472 -3.229252 1.469615 75 6 0 -0.451051 -3.623405 -0.151785 76 1 0 -1.218550 -3.704535 -0.929987 77 1 0 0.136107 -2.723602 -0.328623 78 1 0 0.215419 -4.487568 -0.243671 79 6 0 -0.038591 -3.526374 2.352991 80 1 0 0.516631 -2.589304 2.299293 81 1 0 -0.512448 -3.594209 3.338018 82 1 0 0.671627 -4.354485 2.257864 83 6 0 4.892875 -3.809620 -0.937940 84 1 0 5.417563 -3.575652 -1.870117 85 1 0 5.619224 -3.804305 -0.118575 86 1 0 4.503740 -4.828646 -1.025349 87 6 0 -1.848176 -4.944389 1.411865 88 1 0 -1.133299 -5.764641 1.296307 89 1 0 -2.303238 -5.043980 2.402538 90 1 0 -2.628623 -5.075260 0.654738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0889747 0.0717946 0.0534518 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6986.0546303027 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 6985.9418154440 Hartrees. 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.46D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79907763. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 5151. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 5136 3069. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 5151. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2797 860. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.02297 SCF Done: E(RwB97XD) = -3383.94016620 A.U. after 29 cycles NFock= 29 Conv=0.74D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1104 NBasis= 1104 NAE= 174 NBE= 174 NFC= 0 NFV= 0 NROrb= 1104 NOA= 174 NOB= 174 NVA= 930 NVB= 930 **** Warning!!: The largest alpha MO coefficient is 0.10709140D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 91 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 273 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 269 vectors produced by pass 0 Test12= 1.62D-13 1.00D-09 XBig12= 1.09D-01 9.24D-02. AX will form 72 AO Fock derivatives at one time. 267 vectors produced by pass 1 Test12= 1.62D-13 1.00D-09 XBig12= 4.36D-02 4.86D-02. 267 vectors produced by pass 2 Test12= 1.62D-13 1.00D-09 XBig12= 2.06D-03 1.27D-02. 267 vectors produced by pass 3 Test12= 1.62D-13 1.00D-09 XBig12= 4.65D-05 1.16D-03. 267 vectors produced by pass 4 Test12= 1.62D-13 1.00D-09 XBig12= 5.40D-07 6.25D-05. 267 vectors produced by pass 5 Test12= 1.62D-13 1.00D-09 XBig12= 4.99D-09 6.90D-06. 252 vectors produced by pass 6 Test12= 1.62D-13 1.00D-09 XBig12= 3.84D-11 5.81D-07. 106 vectors produced by pass 7 Test12= 1.62D-13 1.00D-09 XBig12= 2.83D-13 3.98D-08. 9 vectors produced by pass 8 Test12= 1.62D-13 1.00D-09 XBig12= 5.75D-15 3.21D-09. 5 vectors produced by pass 9 Test12= 1.62D-13 1.00D-09 XBig12= 5.71D-15 2.31D-09. 5 vectors produced by pass 10 Test12= 1.62D-13 1.00D-09 XBig12= 6.86D-15 3.61D-09. 4 vectors produced by pass 11 Test12= 1.62D-13 1.00D-09 XBig12= 2.34D-15 1.75D-09. 4 vectors produced by pass 12 Test12= 1.62D-13 1.00D-09 XBig12= 6.92D-15 4.32D-09. 4 vectors produced by pass 13 Test12= 1.62D-13 1.00D-09 XBig12= 3.68D-15 2.33D-09. 4 vectors produced by pass 14 Test12= 1.62D-13 1.00D-09 XBig12= 5.46D-15 2.50D-09. 3 vectors produced by pass 15 Test12= 1.62D-13 1.00D-09 XBig12= 3.32D-15 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 2000 with 273 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.75655-101.61001 -27.53483 -23.61806 -23.60099 Alpha occ. eigenvalues -- -23.58965 -19.31518 -19.25799 -19.24349 -14.48922 Alpha occ. eigenvalues -- -14.48712 -10.36973 -10.36908 -10.36859 -10.36531 Alpha occ. eigenvalues -- -10.35373 -10.34431 -10.34107 -10.33593 -10.32295 Alpha occ. eigenvalues -- -10.31301 -10.31250 -10.31108 -10.30939 -10.30429 Alpha occ. eigenvalues -- -10.30385 -10.30377 -10.30331 -10.30307 -10.30232 Alpha occ. eigenvalues -- -10.30117 -10.30036 -10.29975 -10.29799 -10.29677 Alpha occ. eigenvalues -- -10.29560 -10.29515 -10.29067 -10.28971 -10.28697 Alpha occ. eigenvalues -- -10.28659 -10.28629 -10.26813 -10.26714 -10.26239 Alpha occ. eigenvalues -- -10.26156 -10.25996 -10.25777 -9.47831 -7.22120 Alpha occ. eigenvalues -- -7.22117 -7.22108 -3.34561 -2.22632 -2.19190 Alpha occ. eigenvalues -- -2.17357 -1.14272 -1.13256 -1.08670 -1.07840 Alpha occ. eigenvalues -- -1.06077 -0.98887 -0.97309 -0.96724 -0.95117 Alpha occ. eigenvalues -- -0.93002 -0.92507 -0.92310 -0.88835 -0.87771 Alpha occ. eigenvalues -- -0.87327 -0.86711 -0.85366 -0.84726 -0.83751 Alpha occ. eigenvalues -- -0.83303 -0.80752 -0.79541 -0.78517 -0.78368 Alpha occ. eigenvalues -- -0.77937 -0.77534 -0.76879 -0.76539 -0.73227 Alpha occ. eigenvalues -- -0.72739 -0.72303 -0.72069 -0.71969 -0.71100 Alpha occ. eigenvalues -- -0.68063 -0.67488 -0.67101 -0.66085 -0.65453 Alpha occ. eigenvalues -- -0.64378 -0.63067 -0.61959 -0.61229 -0.60827 Alpha occ. eigenvalues -- -0.60202 -0.59773 -0.59494 -0.57540 -0.57488 Alpha occ. eigenvalues -- -0.57033 -0.56731 -0.56143 -0.56105 -0.55709 Alpha occ. eigenvalues -- -0.55278 -0.54718 -0.54409 -0.54191 -0.53837 Alpha occ. eigenvalues -- -0.53502 -0.53200 -0.52840 -0.52613 -0.52383 Alpha occ. eigenvalues -- -0.52261 -0.51844 -0.51661 -0.51052 -0.50613 Alpha occ. eigenvalues -- -0.50150 -0.49457 -0.48982 -0.48422 -0.48332 Alpha occ. eigenvalues -- -0.48132 -0.47737 -0.47609 -0.47508 -0.46935 Alpha occ. eigenvalues -- -0.46734 -0.46242 -0.45987 -0.45753 -0.45655 Alpha occ. eigenvalues -- -0.45393 -0.45309 -0.44921 -0.44916 -0.44790 Alpha occ. eigenvalues -- -0.44317 -0.44097 -0.43757 -0.43191 -0.43128 Alpha occ. eigenvalues -- -0.42729 -0.42603 -0.42258 -0.41884 -0.41614 Alpha occ. eigenvalues -- -0.41087 -0.40870 -0.40749 -0.40571 -0.39993 Alpha occ. eigenvalues -- -0.39139 -0.38767 -0.38269 -0.37116 -0.35402 Alpha occ. eigenvalues -- -0.34142 -0.33739 -0.33288 -0.32826 -0.32779 Alpha occ. eigenvalues -- -0.32386 -0.30503 -0.29532 -0.28724 Alpha virt. eigenvalues -- -0.09032 -0.04114 -0.01658 -0.00604 -0.00185 Alpha virt. eigenvalues -- 0.03631 0.04336 0.05186 0.06613 0.06919 Alpha virt. eigenvalues -- 0.09521 0.09887 0.10364 0.10883 0.11693 Alpha virt. eigenvalues -- 0.12000 0.12349 0.12822 0.12965 0.13157 Alpha virt. eigenvalues -- 0.13961 0.14325 0.14951 0.15075 0.15702 Alpha virt. eigenvalues -- 0.15955 0.16389 0.16495 0.17067 0.17481 Alpha virt. eigenvalues -- 0.17629 0.17703 0.17959 0.18105 0.18500 Alpha virt. eigenvalues -- 0.19350 0.19453 0.19776 0.19919 0.20235 Alpha virt. eigenvalues -- 0.20832 0.20933 0.21116 0.21217 0.21382 Alpha virt. eigenvalues -- 0.21612 0.22001 0.22372 0.22739 0.23142 Alpha virt. eigenvalues -- 0.23590 0.23745 0.23978 0.24417 0.24509 Alpha virt. eigenvalues -- 0.24905 0.25040 0.25106 0.25481 0.25783 Alpha virt. eigenvalues -- 0.26207 0.26394 0.26551 0.26970 0.27518 Alpha virt. eigenvalues -- 0.27753 0.27919 0.28364 0.28455 0.28757 Alpha virt. eigenvalues -- 0.29263 0.29614 0.30125 0.30176 0.31059 Alpha virt. eigenvalues -- 0.31318 0.31494 0.32059 0.32381 0.32834 Alpha virt. eigenvalues -- 0.33204 0.33371 0.33524 0.33822 0.34260 Alpha virt. eigenvalues -- 0.34638 0.34825 0.35066 0.35353 0.35728 Alpha virt. eigenvalues -- 0.36054 0.36443 0.36721 0.37421 0.37502 Alpha virt. eigenvalues -- 0.37907 0.38062 0.38171 0.38360 0.38666 Alpha virt. eigenvalues -- 0.39248 0.39855 0.40265 0.40856 0.41064 Alpha virt. eigenvalues -- 0.41390 0.41610 0.42043 0.42574 0.42836 Alpha virt. eigenvalues -- 0.43216 0.43327 0.43392 0.43807 0.44038 Alpha virt. eigenvalues -- 0.44377 0.44531 0.45031 0.45251 0.45822 Alpha virt. eigenvalues -- 0.46106 0.46413 0.46586 0.46876 0.47246 Alpha virt. eigenvalues -- 0.47619 0.47916 0.48061 0.48415 0.48476 Alpha virt. eigenvalues -- 0.48620 0.49333 0.49682 0.49787 0.50112 Alpha virt. eigenvalues -- 0.50817 0.50973 0.51149 0.51486 0.51654 Alpha virt. eigenvalues -- 0.52155 0.52245 0.52590 0.53059 0.53221 Alpha virt. eigenvalues -- 0.53351 0.53718 0.54531 0.55183 0.55555 Alpha virt. eigenvalues -- 0.55949 0.56261 0.56502 0.57029 0.57411 Alpha virt. eigenvalues -- 0.57866 0.58069 0.58586 0.59027 0.59152 Alpha virt. eigenvalues -- 0.59472 0.59537 0.60285 0.60315 0.60820 Alpha virt. eigenvalues -- 0.60998 0.61329 0.61790 0.62153 0.62467 Alpha virt. eigenvalues -- 0.63138 0.63368 0.63686 0.63986 0.64100 Alpha virt. eigenvalues -- 0.64368 0.64650 0.64994 0.65155 0.65364 Alpha virt. eigenvalues -- 0.65994 0.66085 0.66192 0.66320 0.66653 Alpha virt. eigenvalues -- 0.66922 0.67108 0.67275 0.67580 0.67711 Alpha virt. eigenvalues -- 0.67917 0.68185 0.68331 0.68603 0.68897 Alpha virt. eigenvalues -- 0.69031 0.69151 0.69350 0.69632 0.69794 Alpha virt. eigenvalues -- 0.69821 0.70025 0.70349 0.70673 0.70815 Alpha virt. eigenvalues -- 0.71173 0.71392 0.71409 0.71647 0.71786 Alpha virt. eigenvalues -- 0.71902 0.72235 0.72309 0.72575 0.72834 Alpha virt. eigenvalues -- 0.73346 0.73661 0.73871 0.74178 0.74290 Alpha virt. eigenvalues -- 0.74543 0.74914 0.75253 0.75350 0.75849 Alpha virt. eigenvalues -- 0.75953 0.76442 0.76806 0.77229 0.77832 Alpha virt. eigenvalues -- 0.77960 0.78230 0.78359 0.78573 0.79187 Alpha virt. eigenvalues -- 0.79343 0.79556 0.79602 0.81179 0.81357 Alpha virt. eigenvalues -- 0.81677 0.81913 0.82655 0.82802 0.83145 Alpha virt. eigenvalues -- 0.83616 0.83969 0.84518 0.84759 0.85279 Alpha virt. eigenvalues -- 0.85574 0.85743 0.86072 0.86941 0.87021 Alpha virt. eigenvalues -- 0.87575 0.88044 0.88618 0.88795 0.89441 Alpha virt. eigenvalues -- 0.89730 0.90454 0.90595 0.91439 0.91831 Alpha virt. eigenvalues -- 0.92369 0.93208 0.93841 0.94394 0.94664 Alpha virt. eigenvalues -- 0.95586 0.95939 0.96309 0.96855 0.97541 Alpha virt. eigenvalues -- 0.98099 0.98994 0.99069 0.99568 1.00039 Alpha virt. eigenvalues -- 1.00636 1.01091 1.01890 1.02146 1.02554 Alpha virt. eigenvalues -- 1.03395 1.03969 1.04071 1.04169 1.04533 Alpha virt. eigenvalues -- 1.04773 1.04931 1.05047 1.05326 1.05843 Alpha virt. eigenvalues -- 1.06343 1.06830 1.06998 1.07164 1.08448 Alpha virt. eigenvalues -- 1.08658 1.09502 1.10004 1.10099 1.10291 Alpha virt. eigenvalues -- 1.11383 1.11684 1.11961 1.12302 1.12741 Alpha virt. eigenvalues -- 1.13274 1.13932 1.13986 1.14779 1.15625 Alpha virt. eigenvalues -- 1.15900 1.16411 1.17120 1.17272 1.17871 Alpha virt. eigenvalues -- 1.18384 1.18537 1.19104 1.19545 1.20063 Alpha virt. eigenvalues -- 1.20165 1.20731 1.21010 1.21721 1.22386 Alpha virt. eigenvalues -- 1.22736 1.23826 1.24228 1.24784 1.25146 Alpha virt. eigenvalues -- 1.25661 1.26297 1.26543 1.26873 1.27154 Alpha virt. eigenvalues -- 1.28469 1.28938 1.30627 1.31207 1.31323 Alpha virt. eigenvalues -- 1.31949 1.32489 1.33280 1.33667 1.33862 Alpha virt. eigenvalues -- 1.34192 1.34617 1.35319 1.36211 1.37520 Alpha virt. eigenvalues -- 1.37544 1.38490 1.39584 1.40779 1.41649 Alpha virt. eigenvalues -- 1.42650 1.43425 1.45417 1.45933 1.46073 Alpha virt. eigenvalues -- 1.46551 1.47036 1.47607 1.48190 1.48450 Alpha virt. eigenvalues -- 1.49275 1.49588 1.49960 1.50373 1.51287 Alpha virt. eigenvalues -- 1.51987 1.52238 1.52486 1.52861 1.53180 Alpha virt. eigenvalues -- 1.53395 1.53948 1.54178 1.54410 1.54466 Alpha virt. eigenvalues -- 1.54899 1.55117 1.55750 1.56134 1.56450 Alpha virt. eigenvalues -- 1.56756 1.57177 1.57329 1.57621 1.57694 Alpha virt. eigenvalues -- 1.57905 1.58230 1.58522 1.58579 1.58960 Alpha virt. eigenvalues -- 1.59263 1.59634 1.59731 1.59872 1.60041 Alpha virt. eigenvalues -- 1.60342 1.60766 1.61129 1.61482 1.61946 Alpha virt. eigenvalues -- 1.62140 1.62429 1.62565 1.62760 1.63342 Alpha virt. eigenvalues -- 1.63658 1.63874 1.64382 1.64788 1.65237 Alpha virt. eigenvalues -- 1.65542 1.66005 1.66403 1.66575 1.67423 Alpha virt. eigenvalues -- 1.67707 1.67790 1.68040 1.68765 1.68824 Alpha virt. eigenvalues -- 1.69614 1.69879 1.70068 1.70553 1.70842 Alpha virt. eigenvalues -- 1.71148 1.71624 1.71775 1.72092 1.72576 Alpha virt. eigenvalues -- 1.72678 1.73045 1.73374 1.73835 1.74138 Alpha virt. eigenvalues -- 1.74394 1.74725 1.75059 1.75896 1.75965 Alpha virt. eigenvalues -- 1.76546 1.76785 1.77081 1.77344 1.77920 Alpha virt. eigenvalues -- 1.78507 1.79040 1.79586 1.79779 1.80191 Alpha virt. eigenvalues -- 1.80588 1.80968 1.81392 1.81507 1.81806 Alpha virt. eigenvalues -- 1.81969 1.82293 1.82629 1.82810 1.83354 Alpha virt. eigenvalues -- 1.83760 1.84124 1.84363 1.84888 1.85051 Alpha virt. eigenvalues -- 1.85264 1.85676 1.86120 1.86533 1.86636 Alpha virt. eigenvalues -- 1.87745 1.87800 1.88431 1.88759 1.88985 Alpha virt. eigenvalues -- 1.89340 1.89513 1.90286 1.90597 1.91851 Alpha virt. eigenvalues -- 1.92117 1.92260 1.92862 1.93081 1.93616 Alpha virt. eigenvalues -- 1.93669 1.94366 1.94678 1.95048 1.95878 Alpha virt. eigenvalues -- 1.96370 1.96633 1.97403 1.97568 1.97750 Alpha virt. eigenvalues -- 1.98083 1.98523 1.98989 1.99056 1.99656 Alpha virt. eigenvalues -- 2.00140 2.00251 2.00592 2.01287 2.01697 Alpha virt. eigenvalues -- 2.02247 2.02631 2.02966 2.03145 2.03351 Alpha virt. eigenvalues -- 2.03694 2.04340 2.04634 2.04796 2.05095 Alpha virt. eigenvalues -- 2.05492 2.05950 2.06229 2.06830 2.07412 Alpha virt. eigenvalues -- 2.07527 2.08179 2.09190 2.09568 2.09688 Alpha virt. eigenvalues -- 2.10816 2.11234 2.11754 2.12358 2.13544 Alpha virt. eigenvalues -- 2.14018 2.14551 2.15279 2.15595 2.16243 Alpha virt. eigenvalues -- 2.16703 2.16874 2.17812 2.18316 2.19056 Alpha virt. eigenvalues -- 2.19379 2.19945 2.20249 2.20775 2.21034 Alpha virt. eigenvalues -- 2.21695 2.21886 2.22710 2.23204 2.24039 Alpha virt. eigenvalues -- 2.24734 2.25249 2.26198 2.26525 2.27230 Alpha virt. eigenvalues -- 2.28226 2.28672 2.29288 2.29747 2.29971 Alpha virt. eigenvalues -- 2.30748 2.30931 2.31349 2.32030 2.32206 Alpha virt. eigenvalues -- 2.32552 2.33213 2.33497 2.34238 2.34492 Alpha virt. eigenvalues -- 2.35611 2.36071 2.36527 2.36899 2.38008 Alpha virt. eigenvalues -- 2.38071 2.39160 2.39777 2.40016 2.40249 Alpha virt. eigenvalues -- 2.40699 2.41278 2.42055 2.42419 2.43036 Alpha virt. eigenvalues -- 2.43427 2.44085 2.45022 2.45571 2.45714 Alpha virt. eigenvalues -- 2.46414 2.46803 2.47667 2.47894 2.48013 Alpha virt. eigenvalues -- 2.48682 2.48829 2.49148 2.49448 2.49779 Alpha virt. eigenvalues -- 2.50546 2.51378 2.51874 2.52304 2.52589 Alpha virt. eigenvalues -- 2.52848 2.53769 2.54272 2.55339 2.55747 Alpha virt. eigenvalues -- 2.56299 2.56872 2.57664 2.58086 2.58278 Alpha virt. eigenvalues -- 2.58430 2.59486 2.60035 2.60404 2.60447 Alpha virt. eigenvalues -- 2.61092 2.61511 2.61597 2.61923 2.62290 Alpha virt. eigenvalues -- 2.62704 2.63227 2.63381 2.64281 2.64536 Alpha virt. eigenvalues -- 2.65022 2.65265 2.65769 2.65983 2.66158 Alpha virt. eigenvalues -- 2.67055 2.67526 2.67835 2.68344 2.68704 Alpha virt. eigenvalues -- 2.69193 2.69592 2.69838 2.70086 2.70263 Alpha virt. eigenvalues -- 2.70653 2.70777 2.71040 2.71801 2.72114 Alpha virt. eigenvalues -- 2.72403 2.72754 2.72878 2.73663 2.74167 Alpha virt. eigenvalues -- 2.74641 2.75365 2.75656 2.76066 2.76522 Alpha virt. eigenvalues -- 2.76908 2.77215 2.77468 2.78066 2.78525 Alpha virt. eigenvalues -- 2.78966 2.79090 2.79606 2.80229 2.80837 Alpha virt. eigenvalues -- 2.80947 2.81303 2.81336 2.82302 2.82670 Alpha virt. eigenvalues -- 2.83395 2.83552 2.83909 2.84152 2.84347 Alpha virt. eigenvalues -- 2.84914 2.85055 2.85494 2.86298 2.86767 Alpha virt. eigenvalues -- 2.87083 2.87284 2.88566 2.88672 2.89100 Alpha virt. eigenvalues -- 2.89644 2.89920 2.90487 2.90924 2.91265 Alpha virt. eigenvalues -- 2.92044 2.92149 2.92428 2.92963 2.93568 Alpha virt. eigenvalues -- 2.94554 2.94631 2.95584 2.95976 2.96392 Alpha virt. eigenvalues -- 2.97228 2.97255 2.97876 2.98236 2.98949 Alpha virt. eigenvalues -- 2.99391 2.99833 3.00393 3.00771 3.01850 Alpha virt. eigenvalues -- 3.02913 3.03951 3.04362 3.05176 3.05931 Alpha virt. eigenvalues -- 3.06634 3.07245 3.07447 3.07711 3.08853 Alpha virt. eigenvalues -- 3.10734 3.10817 3.11684 3.12633 3.13280 Alpha virt. eigenvalues -- 3.14427 3.15022 3.15903 3.16223 3.16599 Alpha virt. eigenvalues -- 3.17516 3.18118 3.18351 3.18984 3.19293 Alpha virt. eigenvalues -- 3.20873 3.21803 3.22157 3.23498 3.24648 Alpha virt. eigenvalues -- 3.25707 3.27189 3.28326 3.29053 3.29267 Alpha virt. eigenvalues -- 3.29867 3.30972 3.31584 3.32815 3.33379 Alpha virt. eigenvalues -- 3.33739 3.34538 3.34878 3.35700 3.36545 Alpha virt. eigenvalues -- 3.37884 3.39265 3.40259 3.42196 3.44234 Alpha virt. eigenvalues -- 3.45135 3.45568 3.46413 3.47249 3.50716 Alpha virt. eigenvalues -- 3.52250 3.52389 3.54180 3.55873 3.58370 Alpha virt. eigenvalues -- 3.59726 3.60841 3.62236 3.63129 3.64176 Alpha virt. eigenvalues -- 3.64473 3.67205 3.67482 3.69998 3.72046 Alpha virt. eigenvalues -- 3.72937 3.75685 3.77524 3.78450 3.79701 Alpha virt. eigenvalues -- 3.80739 3.81964 3.84187 3.86989 3.87637 Alpha virt. eigenvalues -- 3.87927 3.88120 3.88712 3.88814 3.89048 Alpha virt. eigenvalues -- 3.89899 3.90148 3.90442 3.91015 3.91454 Alpha virt. eigenvalues -- 3.91679 3.92030 3.92094 3.94195 3.95456 Alpha virt. eigenvalues -- 3.95695 3.96506 3.97763 3.98771 4.00437 Alpha virt. eigenvalues -- 4.05159 4.07847 4.10889 4.12028 4.13351 Alpha virt. eigenvalues -- 4.14267 4.18989 4.19446 4.19934 4.22180 Alpha virt. eigenvalues -- 4.22896 4.23301 4.23763 4.25691 4.28757 Alpha virt. eigenvalues -- 4.33690 4.35555 4.35939 4.37192 4.38871 Alpha virt. eigenvalues -- 4.39630 4.40103 4.43142 4.46409 4.48589 Alpha virt. eigenvalues -- 4.52934 4.54899 4.55596 4.57664 4.60854 Alpha virt. eigenvalues -- 4.91390 4.92250 4.92751 5.02370 5.04087 Alpha virt. eigenvalues -- 5.10958 5.14700 5.16013 5.18138 5.34649 Alpha virt. eigenvalues -- 5.41048 5.49220 5.50919 5.59159 5.59817 Alpha virt. eigenvalues -- 5.67849 5.77645 5.78232 6.11290 7.64982 Alpha virt. eigenvalues -- 7.71437 7.84255 9.64289 23.64230 23.66786 Alpha virt. eigenvalues -- 23.68277 23.69202 23.91031 23.91876 23.92571 Alpha virt. eigenvalues -- 23.93522 23.93609 24.00231 24.01471 24.02032 Alpha virt. eigenvalues -- 24.02504 24.03101 24.03264 24.04115 24.04658 Alpha virt. eigenvalues -- 24.05151 24.05356 24.07490 24.07516 24.08162 Alpha virt. eigenvalues -- 24.08195 24.08686 24.09272 24.09558 24.11773 Alpha virt. eigenvalues -- 24.12462 24.14460 24.15365 24.16026 24.17252 Alpha virt. eigenvalues -- 24.22716 24.23089 24.23318 24.30938 24.31955 Alpha virt. eigenvalues -- 24.32156 25.63760 25.68740 25.74437 31.04658 Alpha virt. eigenvalues -- 31.09253 31.14974 35.72514 35.73943 49.92863 Alpha virt. eigenvalues -- 50.12498 50.15602 134.40297 215.66442 713.78602 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.532099 2 Cl -0.975281 3 O -0.584263 4 O -0.604552 5 N -0.572150 6 N -0.626170 7 C 0.308651 8 C -0.038641 9 C -0.088322 10 H 0.135829 11 C -0.122782 12 C -0.056989 13 H 0.131539 14 C -0.203220 15 C 0.262180 16 H 0.162789 17 C -0.016453 18 H 0.206884 19 C -0.240044 20 H 0.151907 21 H 0.144087 22 C -0.234071 23 H 0.135143 24 H 0.141745 25 C -0.238400 26 H 0.142866 27 H 0.133550 28 C -0.268011 29 H 0.153564 30 H 0.151343 31 C -0.007366 32 H 0.174469 33 C 0.297138 34 H 0.168357 35 C -0.232319 36 C -0.063214 37 H 0.129579 38 C -0.142289 39 C -0.084395 40 H 0.136181 41 C -0.072467 42 C 0.342966 43 O -0.481342 44 H 0.124841 45 H 0.126274 46 C 0.008205 47 C -0.159110 48 H 0.183598 49 H 0.190498 50 C -0.255251 51 H 0.136588 52 H 0.151624 53 H 0.149375 54 C -0.088630 55 C -0.099510 56 C -0.081333 57 C -0.109876 58 H 0.160430 59 C -0.110914 60 H 0.139592 61 C -0.085812 62 H 0.147515 63 H 0.139713 64 H 0.142742 65 C -0.238752 66 C -0.239477 67 C -0.287660 68 H 0.117127 69 H 0.139249 70 H 0.114231 71 C -0.289305 72 H 0.154107 73 H 0.113221 74 H 0.110681 75 C -0.296709 76 H 0.116112 77 H 0.143267 78 H 0.117400 79 C -0.284954 80 H 0.140241 81 H 0.115475 82 H 0.121385 83 C -0.314619 84 H 0.126271 85 H 0.126244 86 H 0.128064 87 C -0.316069 88 H 0.129178 89 H 0.126330 90 H 0.128278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.532099 2 Cl -0.975281 3 O -0.584263 4 O -0.604552 5 N -0.572150 6 N -0.626170 7 C 0.308651 8 C -0.038641 9 C 0.047507 11 C 0.003491 12 C 0.074550 14 C -0.203220 15 C 0.424969 17 C 0.190431 19 C 0.055950 22 C 0.042817 25 C 0.038017 28 C 0.036896 31 C 0.167103 33 C 0.465495 35 C -0.232319 36 C 0.066365 38 C -0.017448 39 C 0.051786 41 C -0.072467 42 C 0.342966 43 O -0.481342 46 C 0.191803 47 C 0.031388 50 C 0.182336 54 C -0.088630 55 C 0.060919 56 C 0.058259 57 C 0.037639 59 C 0.028800 61 C 0.056930 65 C -0.238752 66 C -0.239477 67 C 0.082948 71 C 0.088705 75 C 0.080070 79 C 0.092147 83 C 0.065961 87 C 0.067716 APT charges: 1 1 Mn 1.153409 2 Cl -0.974811 3 O -0.611290 4 O -0.811498 5 N -0.514647 6 N -0.827556 7 C 0.023728 8 C -0.025940 9 C -0.652889 10 H 0.982369 11 C -0.683896 12 C -0.720280 13 H 0.726967 14 C -0.220660 15 C -0.216486 16 H 0.745122 17 C -0.231498 18 H 0.429897 19 C -0.757862 20 H 0.502816 21 H 0.320002 22 C -1.482639 23 H 0.390738 24 H 0.989679 25 C -1.500356 26 H 1.093160 27 H 0.310720 28 C -0.997930 29 H 0.593424 30 H 0.396153 31 C -0.088647 32 H 0.361398 33 C -0.181797 34 H 0.834943 35 C -0.191395 36 C -0.855673 37 H 0.812497 38 C -0.746707 39 C -0.653193 40 H 1.116420 41 C -0.306147 42 C 0.189985 43 O -0.206583 44 H 1.345699 45 H 1.141104 46 C -0.413522 47 C -0.494597 48 H 0.487237 49 H 0.485244 50 C -1.358214 51 H 0.333316 52 H 0.885682 53 H 0.204630 54 C -0.262666 55 C -0.295978 56 C -0.751748 57 C -0.455386 58 H -0.062230 59 C -0.710330 60 H 0.640462 61 C -0.691064 62 H 0.458330 63 H 1.200167 64 H 1.128942 65 C -0.151587 66 C -0.188123 67 C -0.659718 68 H 0.557974 69 H -0.311001 70 H 0.579962 71 C -0.692434 72 H -0.288074 73 H 0.564122 74 H 0.586985 75 C -0.663729 76 H 0.366188 77 H -0.142424 78 H 0.636105 79 C -1.006262 80 H -0.176242 81 H 0.605977 82 H 0.615600 83 C -2.134049 84 H 0.613418 85 H 0.641989 86 H 0.555840 87 C -1.915679 88 H 0.628068 89 H 0.636009 90 H 0.412958 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mn 1.153409 2 Cl -0.974811 3 O -0.611290 4 O -0.811498 5 N -0.514647 6 N -0.827556 7 C 0.023728 8 C -0.025940 9 C 0.329480 11 C 0.457208 12 C 0.006686 14 C -0.220660 15 C 0.528636 17 C 0.198399 19 C 0.064957 22 C -0.102221 25 C -0.096476 28 C -0.008353 31 C 0.272751 33 C 0.653146 35 C -0.191395 36 C -0.043176 38 C 0.598991 39 C 0.463227 41 C -0.306147 42 C 0.189985 43 O -0.206583 46 C 0.073714 47 C -0.009353 50 C 0.065414 54 C -0.262666 55 C -0.358207 56 C -0.111286 57 C 0.002944 59 C 0.489838 61 C 0.437878 65 C -0.151587 66 C -0.188123 67 C 0.167218 71 C 0.170598 75 C 0.196140 79 C 0.039073 83 C -0.322802 87 C -0.238644 Electronic spatial extent (au): = 22578.1340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.6144 Y= 3.9738 Z= -20.0638 Tot= 24.5702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -222.1463 YY= -232.6105 ZZ= -337.3498 XY= -2.3723 XZ= -25.0638 YZ= -28.6662 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.8893 YY= 31.4250 ZZ= -73.3143 XY= -2.3723 XZ= -25.0638 YZ= -28.6662 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -147.1080 YYY= 140.3099 ZZZ= -319.1361 XYY= -37.9216 XXY= 11.3188 XXZ= -55.2199 XZZ= -109.0139 YZZ= -68.3552 YYZ= -56.3588 XYZ= -33.1750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12611.4955 YYYY= -10736.6034 ZZZZ= -5716.1774 XXXY= 183.8187 XXXZ= -223.6012 YYYX= 104.6344 YYYZ= -99.2630 ZZZX= -360.8417 ZZZY= -484.2820 XXYY= -3994.7579 XXZZ= -3508.5624 YYZZ= -2870.5988 XXYZ= -75.2936 YYXZ= -99.3775 ZZXY= -167.4541 N-N= 6.985941815444D+03 E-N=-2.192580620967D+04 KE= 3.374532324534D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 741.074 8.828 589.440 19.846 -26.308 461.607 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 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 25 0.000577355 0.001584121 -0.000310108 2 17 0.000064309 -0.000191608 0.000130547 3 8 0.005365852 -0.001803902 -0.001514243 4 8 -0.007619664 -0.000305471 0.001705981 5 7 0.004331297 -0.000361409 -0.001763758 6 7 -0.004068650 0.001067224 0.000441295 7 6 -0.002134119 0.000098930 0.000151816 8 6 0.001339486 0.000690389 -0.000331619 9 6 -0.000912743 0.000720371 0.000185291 10 1 -0.000330473 0.000745469 0.000151864 11 6 -0.001205161 0.001015485 0.000376762 12 6 -0.000219347 -0.001638954 0.000089444 13 1 -0.000591746 -0.000707637 0.000012542 14 6 0.000405690 -0.000670058 -0.000150827 15 6 -0.002931703 0.000827071 0.001206459 16 1 -0.000518208 -0.000538606 0.000176799 17 6 -0.000290609 0.000441914 0.000004070 18 1 0.000561619 0.000244197 0.001191693 19 6 0.000084826 -0.000124880 -0.000290548 20 1 -0.000707642 0.000019921 0.000557846 21 1 -0.000423765 0.000014282 -0.000634641 22 6 0.000045726 0.000009429 0.000076144 23 1 0.000165674 -0.000065196 0.000635454 24 1 -0.000507648 -0.000566693 -0.000059640 25 6 -0.000067014 -0.000021344 -0.000051235 26 1 0.000351307 -0.000664095 0.000129158 27 1 -0.000192998 -0.000102344 -0.000643430 28 6 0.000087488 -0.000218999 0.000291800 29 1 0.000570907 -0.000184560 -0.000629148 30 1 0.000282131 0.000165086 0.000594924 31 6 0.000122243 0.000699679 0.000095715 32 1 -0.000368467 -0.000230396 -0.000946143 33 6 0.003592213 -0.000226273 -0.000162209 34 1 0.000302557 -0.000689045 0.000011555 35 6 -0.000707321 -0.000327180 0.000000351 36 6 -0.000392660 -0.001406816 0.000165020 37 1 0.000302142 -0.000879233 0.000036289 38 6 0.001290926 0.000616240 -0.000084115 39 6 0.001054171 0.000046937 -0.000184529 40 1 0.000596020 0.000600284 -0.000102647 41 6 -0.001229239 0.000870121 0.000155026 42 6 0.003768360 -0.000932867 -0.000555764 43 8 0.000789349 0.000489135 0.001008395 44 1 0.000829494 -0.000163985 -0.000079435 45 1 -0.000801524 0.000143218 0.000198266 46 6 -0.000093698 -0.000628627 -0.000538389 47 6 -0.000248603 -0.000546469 0.000127995 48 1 -0.000044503 -0.000781523 0.000452013 49 1 0.000463386 -0.000869515 -0.000160661 50 6 0.000153859 -0.000052515 -0.000365558 51 1 -0.000512439 0.000581647 -0.000147761 52 1 -0.000094673 -0.000160872 -0.000453340 53 1 0.000635911 0.000394845 -0.000322174 54 6 0.000121703 -0.000258603 -0.000159719 55 6 0.001093647 0.000038838 -0.000182698 56 6 0.000225433 -0.001263993 0.000183517 57 6 -0.000096255 0.001598302 -0.000086905 58 1 0.001040717 0.000407621 -0.000280072 59 6 -0.001418436 -0.000310620 0.000305274 60 1 -0.000230623 -0.000866500 -0.000069949 61 6 -0.000877776 0.001069519 0.000295877 62 1 0.000205963 0.000867132 -0.000040507 63 1 -0.000811378 -0.000266598 0.000119064 64 1 -0.000590980 0.000555803 0.000144743 65 6 -0.000173266 -0.000153132 -0.000027029 66 6 0.000074410 -0.000187313 -0.000029014 67 6 0.000503825 0.000290206 0.000008619 68 1 -0.000258513 0.000603022 -0.000164555 69 1 -0.000628965 -0.000391041 -0.000008864 70 1 0.000104799 -0.000104277 -0.000543895 71 6 0.000424239 0.000303128 -0.000050814 72 1 -0.000657172 -0.000665141 0.000244265 73 1 -0.000202830 0.000686001 0.000041558 74 1 0.000218833 0.000019143 0.000488317 75 6 -0.000238296 0.000372916 0.000257061 76 1 -0.000370149 0.000096118 -0.000554168 77 1 0.000425643 -0.000666757 -0.000131552 78 1 0.000429796 0.000575815 -0.000182266 79 6 -0.000241995 0.000329793 -0.000102414 80 1 0.000309734 -0.000625135 0.000117357 81 1 -0.000057757 0.000000273 0.000549638 82 1 0.000472794 0.000511109 0.000040697 83 6 -0.000151518 -0.000017675 0.000018588 84 1 0.000325502 -0.000076596 -0.000537435 85 1 0.000447621 0.000068790 0.000465530 86 1 -0.000050986 0.000627495 -0.000065431 87 6 0.000159436 -0.000075554 -0.000066326 88 1 0.000270669 0.000578333 -0.000019924 89 1 -0.000243901 0.000158456 0.000584407 90 1 -0.000473649 0.000146202 -0.000439569 ------------------------------------------------------------------- Cartesian Forces: Max 0.007619664 RMS 0.000951847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20861 0.00013 0.00017 0.00025 0.00037 Eigenvalues --- 0.00053 0.00058 0.00077 0.00083 0.00104 Eigenvalues --- 0.00115 0.00116 0.00137 0.00163 0.00166 Eigenvalues --- 0.00173 0.00182 0.00220 0.00261 0.00273 Eigenvalues --- 0.00290 0.00314 0.00333 0.00345 0.00370 Eigenvalues --- 0.00434 0.00442 0.00481 0.00505 0.00556 Eigenvalues --- 0.00573 0.00585 0.00636 0.00668 0.00775 Eigenvalues --- 0.00802 0.00866 0.00919 0.00977 0.01109 Eigenvalues --- 0.01189 0.01252 0.01280 0.01300 0.01328 Eigenvalues --- 0.01419 0.01488 0.01577 0.01684 0.01696 Eigenvalues --- 0.01832 0.01885 0.01961 0.02112 0.02118 Eigenvalues --- 0.02183 0.02222 0.02506 0.02594 0.02858 Eigenvalues --- 0.03071 0.03297 0.03357 0.03529 0.03630 Eigenvalues --- 0.03723 0.03870 0.04037 0.04235 0.04602 Eigenvalues --- 0.04724 0.04728 0.04840 0.04942 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05518 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06298 0.06358 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06977 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07896 0.08136 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09300 0.09591 0.09721 0.09824 Eigenvalues --- 0.09926 0.10215 0.10454 0.10667 0.10768 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11075 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13425 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15956 0.16449 0.16955 Eigenvalues --- 0.17176 0.17609 0.17891 0.18180 0.18302 Eigenvalues --- 0.18388 0.18413 0.18421 0.19581 0.19930 Eigenvalues --- 0.19949 0.20091 0.20502 0.20797 0.21483 Eigenvalues --- 0.21783 0.22286 0.23133 0.23145 0.23347 Eigenvalues --- 0.23911 0.24532 0.24845 0.25032 0.26084 Eigenvalues --- 0.26953 0.27320 0.28852 0.28961 0.30532 Eigenvalues --- 0.30567 0.30816 0.31226 0.32801 0.36530 Eigenvalues --- 0.37392 0.39417 0.40769 0.41314 0.41814 Eigenvalues --- 0.42230 0.42441 0.44042 0.45410 0.45982 Eigenvalues --- 0.47639 0.48651 0.49443 0.51544 0.52269 Eigenvalues --- 0.54223 0.59163 0.60374 0.61312 0.62013 Eigenvalues --- 0.62764 0.63279 0.66210 0.67154 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70732 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74059 0.75687 Eigenvalues --- 0.76301 0.76924 0.77210 0.79050 0.79936 Eigenvalues --- 0.80255 0.80685 0.80888 0.81128 0.81415 Eigenvalues --- 0.81472 0.82446 0.82931 0.83169 0.83817 Eigenvalues --- 0.83901 0.84603 0.85288 0.85646 0.86804 Eigenvalues --- 0.87227 0.87395 0.87458 0.87614 0.88373 Eigenvalues --- 0.88730 0.91028 0.93609 0.93997 0.96994 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09073 1.10477 Eigenvalues --- 1.14953 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29333 1.29902 1.35354 1.36657 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46795 -0.39869 0.39373 -0.32982 Y43 Z46 Z48 Y46 Z4 1 0.24496 -0.10178 0.08857 -0.08682 0.07793 RFO step: Lambda0=2.233256609D-05 Lambda=-6.58806355D-04. Linear search not attempted -- option 19 set. TrRot= 0.000553 -0.002379 0.000018 1.509191 0.000456 -1.509061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83340 0.00058 0.00000 0.00150 0.00194 -0.83146 Y1 0.91011 0.00158 0.00000 0.00453 0.00214 0.91225 Z1 0.23073 -0.00031 0.00000 -0.01831 -0.01869 0.21204 X2 -2.51795 0.00006 0.00000 0.02340 0.02338 -2.49457 Y2 3.07941 -0.00019 0.00000 -0.13216 -0.13804 2.94137 Z2 -7.03239 0.00013 0.00000 0.05089 0.04964 -6.98275 X3 0.56953 0.00537 0.00000 0.01933 0.02005 0.58958 Y3 -1.64715 -0.00180 0.00000 -0.00258 -0.00565 -1.65280 Z3 -1.67422 -0.00151 0.00000 -0.00480 -0.00405 -1.67827 X4 -3.72697 -0.00762 0.00000 -0.01324 -0.01253 -3.73949 Y4 -1.17655 -0.00031 0.00000 -0.00910 -0.01180 -1.18835 Z4 0.32701 0.00171 0.00000 0.03433 0.03499 0.36200 X5 1.68573 0.00433 0.00000 0.00811 0.00822 1.69395 Y5 3.20803 -0.00036 0.00000 0.00238 -0.00030 3.20773 Z5 -1.13209 -0.00176 0.00000 -0.01126 -0.01275 -1.14484 X6 -2.86090 -0.00407 0.00000 -0.00066 -0.00061 -2.86151 Y6 3.90751 0.00107 0.00000 0.00045 -0.00220 3.90532 Z6 0.24397 0.00044 0.00000 -0.01254 -0.01422 0.22975 X7 2.98321 -0.00213 0.00000 0.00954 0.01030 2.99351 Y7 -2.03755 0.00010 0.00000 0.00439 0.00141 -2.03614 Z7 -2.16894 0.00015 0.00000 -0.00964 -0.00878 -2.17772 X8 3.87020 0.00134 0.00000 0.00940 0.01047 3.88067 Y8 -4.54999 0.00069 0.00000 0.00775 0.00469 -4.54529 Z8 -2.58320 -0.00033 0.00000 -0.00985 -0.00787 -2.59107 X9 6.39952 -0.00091 0.00000 0.00364 0.00473 6.40425 Y9 -4.84014 0.00072 0.00000 0.00806 0.00505 -4.83509 Z9 -3.20174 0.00019 0.00000 -0.00984 -0.00781 -3.20955 X10 7.13490 -0.00033 0.00000 0.00382 0.00514 7.14004 Y10 -6.72538 0.00075 0.00000 0.01029 0.00723 -6.71814 Z10 -3.51175 0.00015 0.00000 -0.00875 -0.00588 -3.51763 X11 8.09397 -0.00121 0.00000 0.00033 0.00115 8.09512 Y11 -2.81342 0.00102 0.00000 0.00772 0.00481 -2.80861 Z11 -3.45344 0.00038 0.00000 -0.00836 -0.00729 -3.46073 X12 7.24324 -0.00022 0.00000 0.00176 0.00228 7.24552 Y12 -0.39917 -0.00164 0.00000 0.00297 0.00013 -0.39904 Z12 -3.05650 0.00009 0.00000 -0.00888 -0.00888 -3.06538 X13 8.50340 -0.00059 0.00000 0.00002 0.00032 8.50372 Y13 1.21057 -0.00071 0.00000 0.00107 -0.00168 1.20888 Z13 -3.22463 0.00001 0.00000 -0.01076 -0.01153 -3.23616 X14 4.70338 0.00041 0.00000 0.00463 0.00511 4.70849 Y14 0.00721 -0.00067 0.00000 0.00404 0.00118 0.00839 Z14 -2.37123 -0.00015 0.00000 -0.01047 -0.01058 -2.38181 X15 3.84577 -0.00293 0.00000 0.00193 0.00209 3.84786 Y15 2.54297 0.00083 0.00000 0.00223 -0.00061 2.54237 Z15 -2.08012 0.00121 0.00000 -0.00956 -0.01080 -2.09092 X16 5.10715 -0.00052 0.00000 0.00136 0.00131 5.10846 Y16 4.01281 -0.00054 0.00000 0.00045 -0.00254 4.01027 Z16 -2.77506 0.00018 0.00000 -0.00893 -0.01088 -2.78594 X17 0.80181 -0.00029 0.00000 0.00629 0.00605 0.80786 Y17 5.82729 0.00044 0.00000 0.00330 0.00033 5.82762 Z17 -1.52748 0.00000 0.00000 0.00111 -0.00155 -1.52903 X18 -0.03147 0.00056 0.00000 0.01288 0.01258 -0.01889 Y18 5.82205 0.00024 0.00000 0.01416 0.01021 5.83226 Z18 -3.43205 0.00119 0.00000 0.00258 -0.00006 -3.43211 X19 2.76362 0.00008 0.00000 0.00423 0.00372 2.76734 Y19 7.93386 -0.00012 0.00000 -0.00031 -0.00293 7.93093 Z19 -1.33428 -0.00029 0.00000 0.01032 0.00665 -1.32764 X20 4.27283 -0.00071 0.00000 0.00438 0.00386 4.27670 Y20 7.68925 0.00002 0.00000 0.00115 -0.00191 7.68735 Z20 -2.72220 0.00056 0.00000 0.01413 0.01053 -2.71168 X21 3.63608 -0.00042 0.00000 -0.00128 -0.00173 3.63435 Y21 7.90979 0.00001 0.00000 -0.00430 -0.00596 7.90383 Z21 0.54664 -0.00063 0.00000 0.01038 0.00669 0.55333 X22 1.46901 0.00005 0.00000 0.00615 0.00530 1.47431 Y22 10.48456 0.00001 0.00000 -0.00138 -0.00438 10.48018 Z22 -1.80014 0.00008 0.00000 0.01537 0.01058 -1.78956 X23 0.80724 0.00017 0.00000 0.00737 0.00645 0.81369 Y23 10.55235 -0.00007 0.00000 0.00270 -0.00128 10.55107 Z23 -3.76361 0.00064 0.00000 0.01704 0.01223 -3.75137 X24 2.84988 -0.00051 0.00000 0.00434 0.00329 2.85318 Y24 12.00580 -0.00057 0.00000 -0.00331 -0.00603 11.99977 Z24 -1.57845 -0.00006 0.00000 0.01919 0.01366 -1.56479 X25 -0.76661 -0.00007 0.00000 0.00683 0.00597 -0.76064 Y25 10.90007 -0.00002 0.00000 -0.00633 -0.00882 10.89126 Z25 -0.01788 -0.00005 0.00000 0.01350 0.00858 -0.00930 X26 -1.71199 0.00035 0.00000 0.00964 0.00854 -1.70345 Y26 12.68318 -0.00066 0.00000 -0.00597 -0.00877 12.67441 Z26 -0.46113 0.00013 0.00000 0.01916 0.01346 -0.44767 X27 -0.07343 -0.00019 0.00000 0.00525 0.00443 -0.06900 Y27 11.05619 -0.00010 0.00000 -0.01398 -0.01548 11.04071 Z27 1.93004 -0.00064 0.00000 0.01259 0.00758 1.93762 X28 -2.68732 0.00009 0.00000 0.00714 0.00656 -2.68075 Y28 8.73470 -0.00022 0.00000 -0.00255 -0.00535 8.72935 Z28 -0.16253 0.00029 0.00000 0.00402 0.00014 -0.16239 X29 -4.17668 0.00057 0.00000 0.00630 0.00572 -4.17097 Y29 9.06310 -0.00018 0.00000 -0.00772 -0.01007 9.05303 Z29 1.23231 -0.00063 0.00000 0.00059 -0.00340 1.22892 X30 -3.57116 0.00028 0.00000 0.01004 0.00942 -3.56174 Y30 8.67862 0.00017 0.00000 0.00753 0.00377 8.68239 Z30 -2.03771 0.00059 0.00000 0.00443 0.00059 -2.03712 X31 -1.34264 0.00012 0.00000 0.00251 0.00227 -1.34038 Y31 6.23588 0.00070 0.00000 -0.00271 -0.00511 6.23077 Z31 0.33830 0.00010 0.00000 -0.00430 -0.00708 0.33122 X32 -0.54068 -0.00037 0.00000 -0.00199 -0.00218 -0.54286 Y32 6.31398 -0.00023 0.00000 -0.01331 -0.01473 6.29925 Z32 2.25200 -0.00095 0.00000 -0.00519 -0.00803 2.24397 X33 -5.30744 0.00359 0.00000 0.00529 0.00534 -5.30210 Y33 3.98956 -0.00023 0.00000 -0.00529 -0.00817 3.98140 Z33 0.40910 -0.00016 0.00000 -0.00181 -0.00346 0.40564 X34 -6.19273 0.00030 0.00000 0.00417 0.00399 -6.18874 Y34 5.84545 -0.00069 0.00000 -0.00780 -0.01077 5.83468 Z34 0.44746 0.00001 0.00000 0.00497 0.00251 0.44997 X35 -6.99346 -0.00071 0.00000 0.00389 0.00421 -6.98924 Y35 1.90287 -0.00033 0.00000 -0.00186 -0.00487 1.89800 Z35 0.60089 0.00000 0.00000 0.00075 0.00010 0.60099 X36 -9.59915 -0.00039 0.00000 0.00577 0.00603 -9.59313 Y36 2.45734 -0.00141 0.00000 -0.00075 -0.00399 2.45334 Z36 0.82159 0.00017 0.00000 -0.00332 -0.00415 0.81745 X37 -10.21122 0.00030 0.00000 0.00918 0.00919 -10.20203 Y37 4.41556 -0.00088 0.00000 -0.00235 -0.00571 4.40986 Z37 0.75681 0.00004 0.00000 -0.00832 -0.01002 0.74679 X38 -11.30767 0.00129 0.00000 0.00532 0.00583 -11.30183 Y38 0.53993 0.00062 0.00000 0.00686 0.00353 0.54346 Z38 1.12803 -0.00008 0.00000 -0.00251 -0.00242 1.12562 X39 -10.42654 0.00105 0.00000 -0.00104 -0.00019 -10.42673 Y39 -1.96708 0.00005 0.00000 0.00612 0.00297 -1.96410 Z39 1.26147 -0.00018 0.00000 0.00173 0.00293 1.26440 X40 -11.82136 0.00060 0.00000 -0.00319 -0.00215 -11.82351 Y40 -3.43746 0.00060 0.00000 0.01076 0.00756 -3.42990 Z40 1.55468 -0.00010 0.00000 -0.00039 0.00152 1.55620 X41 -7.90617 -0.00123 0.00000 -0.00726 -0.00634 -7.91251 Y41 -2.63190 0.00087 0.00000 0.00405 0.00113 -2.63076 Z41 1.05259 0.00016 0.00000 0.01011 0.01154 1.06413 X42 -6.11236 0.00377 0.00000 -0.00024 0.00042 -6.11194 Y42 -0.63657 -0.00093 0.00000 -0.00204 -0.00490 -0.64147 Z42 0.65708 -0.00056 0.00000 0.01229 0.01277 0.66985 X43 0.17576 0.00079 0.00000 -0.01295 -0.01240 0.16337 Y43 0.68812 0.00049 0.00000 0.00393 0.00296 0.69107 Z43 3.06034 0.00101 0.00000 -0.02045 -0.02076 3.03958 X44 -13.31126 0.00083 0.00000 0.00790 0.00837 -13.30289 Y44 0.92948 -0.00016 0.00000 0.01028 0.00677 0.93626 Z44 1.29992 -0.00008 0.00000 -0.00685 -0.00689 1.29303 X45 10.04933 -0.00080 0.00000 -0.00153 -0.00068 10.04865 Y45 -3.17226 0.00014 0.00000 0.00884 0.00596 -3.16630 Z45 -3.94532 0.00020 0.00000 -0.00743 -0.00625 -3.95157 X46 4.41926 -0.00009 0.00000 -0.01081 -0.01050 4.40876 Y46 2.72350 -0.00063 0.00000 -0.00251 -0.00251 2.72099 Z46 3.98467 -0.00054 0.00000 -0.00754 -0.00889 3.97578 X47 2.10181 -0.00025 0.00000 0.00111 0.00149 2.10330 Y47 2.46491 -0.00055 0.00000 -0.00057 -0.00029 2.46463 Z47 5.25554 0.00013 0.00000 0.00076 -0.00040 5.25514 X48 4.86734 -0.00004 0.00000 -0.01193 -0.01188 4.85546 Y48 4.58554 -0.00078 0.00000 -0.00392 -0.00420 4.58134 Z48 3.24114 0.00045 0.00000 -0.00502 -0.00722 3.23392 X49 1.01648 0.00046 0.00000 -0.00094 -0.00078 1.01570 Y49 4.20670 -0.00087 0.00000 -0.00517 -0.00498 4.20172 Z49 5.35324 -0.00016 0.00000 0.00270 0.00078 5.35402 X50 1.73075 0.00015 0.00000 -0.01494 -0.01427 1.71647 Y50 0.81159 -0.00005 0.00000 -0.01704 -0.01578 0.79581 Z50 7.54343 -0.00037 0.00000 -0.02096 -0.02135 7.52207 X51 2.88464 -0.00051 0.00000 -0.04428 -0.04339 2.84125 Y51 -0.89147 0.00058 0.00000 -0.03354 -0.03216 -0.92363 Z51 7.50550 -0.00015 0.00000 -0.04220 -0.04184 7.46366 X52 2.24185 -0.00009 0.00000 0.00496 0.00553 2.24738 Y52 1.90270 -0.00016 0.00000 -0.04174 -0.03964 1.86306 Z52 9.22372 -0.00045 0.00000 -0.01238 -0.01328 9.21044 X53 -0.25727 0.00064 0.00000 -0.02174 -0.02101 -0.27827 Y53 0.28095 0.00039 0.00000 0.01563 0.01671 0.29766 Z53 7.70634 -0.00032 0.00000 -0.02382 -0.02393 7.68241 X54 6.28278 0.00012 0.00000 -0.00962 -0.00907 6.27370 Y54 0.80918 -0.00026 0.00000 0.00125 0.00130 0.81048 Z54 3.56449 -0.00016 0.00000 -0.00740 -0.00793 3.55656 X55 5.70761 0.00109 0.00000 -0.00937 -0.00848 5.69913 Y55 -1.79780 0.00004 0.00000 0.00648 0.00645 -1.79135 Z55 3.56644 -0.00018 0.00000 -0.02094 -0.02027 3.54617 X56 8.77935 0.00023 0.00000 -0.01070 -0.01027 8.76908 Y56 1.56809 -0.00126 0.00000 0.00156 0.00168 1.56977 Z56 3.00162 0.00018 0.00000 0.00986 0.00891 3.01053 X57 7.58646 -0.00010 0.00000 -0.01069 -0.00959 7.57688 Y57 -3.56458 0.00160 0.00000 0.01077 0.01078 -3.55380 Z57 3.11373 -0.00009 0.00000 -0.01573 -0.01430 3.09943 X58 3.77447 0.00104 0.00000 -0.00905 -0.00808 3.76640 Y58 -2.41846 0.00041 0.00000 0.00739 0.00723 -2.41124 Z58 3.83810 -0.00028 0.00000 -0.03945 -0.03844 3.79967 X59 10.65556 -0.00142 0.00000 -0.01158 -0.01093 10.64464 Y59 -0.20975 -0.00031 0.00000 0.00516 0.00535 -0.20439 Z59 2.61550 0.00031 0.00000 0.01609 0.01590 2.63140 X60 9.22211 -0.00023 0.00000 -0.01161 -0.01143 9.21068 Y60 3.56998 -0.00087 0.00000 -0.00053 -0.00038 3.56960 Z60 2.92089 -0.00007 0.00000 0.01381 0.01194 2.93283 X61 10.06090 -0.00088 0.00000 -0.01091 -0.00992 10.05097 Y61 -2.78079 0.00107 0.00000 0.00971 0.00984 -2.77095 Z61 2.66945 0.00030 0.00000 0.00564 0.00663 2.67609 X62 7.11819 0.00021 0.00000 -0.01057 -0.00922 7.10898 Y62 -5.55915 0.00087 0.00000 0.01334 0.01327 -5.54589 Z62 3.07475 -0.00004 0.00000 -0.02800 -0.02566 3.04909 X63 12.57614 -0.00081 0.00000 -0.01177 -0.01120 12.56494 Y63 0.39302 -0.00027 0.00000 0.00523 0.00550 0.39852 Z63 2.23234 0.00012 0.00000 0.02716 0.02664 2.25898 X64 11.52553 -0.00059 0.00000 -0.01099 -0.00983 11.51570 Y64 -4.17378 0.00056 0.00000 0.01159 0.01176 -4.16202 Z64 2.32763 0.00014 0.00000 0.01056 0.01215 2.33978 X65 -7.03224 -0.00017 0.00000 -0.00713 -0.00585 -7.03809 Y65 -5.38808 -0.00015 0.00000 0.00684 0.00413 -5.38394 Z65 1.27821 -0.00003 0.00000 0.00894 0.01161 1.28981 X66 2.08796 0.00007 0.00000 0.00632 0.00769 2.09565 Y66 -6.82283 -0.00019 0.00000 0.01387 0.01069 -6.81214 Z66 -2.35047 -0.00003 0.00000 -0.00468 -0.00162 -2.35209 X67 -5.18203 0.00050 0.00000 -0.00671 -0.00533 -5.18736 Y67 -5.63832 0.00029 0.00000 0.00601 0.00456 -5.63376 Z67 3.51619 0.00001 0.00000 0.00620 0.00893 3.52512 X68 -4.50009 -0.00026 0.00000 -0.00832 -0.00668 -4.50677 Y68 -7.58814 0.00060 0.00000 0.00715 0.00585 -7.58229 Z68 3.65237 -0.00016 0.00000 0.00253 0.00613 3.65850 X69 -3.55247 -0.00063 0.00000 -0.00912 -0.00791 -3.56037 Y69 -4.39760 -0.00039 0.00000 0.00492 0.00358 -4.39402 Z69 3.29007 -0.00001 0.00000 0.00563 0.00775 3.29782 X70 -6.13285 0.00010 0.00000 -0.00728 -0.00591 -6.13876 Y70 -5.16470 -0.00010 0.00000 0.00358 0.00281 -5.16188 Z70 5.29273 -0.00054 0.00000 0.00474 0.00728 5.30002 X71 -5.74928 0.00042 0.00000 -0.00662 -0.00530 -5.75457 Y71 -6.21602 0.00030 0.00000 0.00881 0.00515 -6.21087 Z71 -1.19677 -0.00005 0.00000 0.01062 0.01362 -1.18314 X72 -4.12085 -0.00066 0.00000 -0.00202 -0.00086 -4.12171 Y72 -5.03119 -0.00067 0.00000 -0.00049 -0.00413 -5.03532 Z72 -1.61304 0.00024 0.00000 0.01554 0.01796 -1.59508 X73 -5.10542 -0.00020 0.00000 -0.01495 -0.01337 -5.11879 Y73 -8.17761 0.00069 0.00000 0.00793 0.00442 -8.17319 Z73 -1.04030 0.00004 0.00000 0.00870 0.01258 -1.02772 X74 -7.08170 0.00022 0.00000 -0.00395 -0.00269 -7.08438 Y74 -6.10240 0.00002 0.00000 0.01679 0.01224 -6.09017 Z74 -2.77717 0.00049 0.00000 0.01090 0.01389 -2.76328 X75 0.85236 -0.00024 0.00000 0.01119 0.01264 0.86500 Y75 -6.84724 0.00037 0.00000 0.01717 0.01503 -6.83221 Z75 0.28683 0.00026 0.00000 -0.00383 -0.00073 0.28610 X76 2.30273 -0.00037 0.00000 0.01314 0.01464 2.31737 Y76 -7.00056 0.00010 0.00000 0.01943 0.01815 -6.98241 Z76 1.75742 -0.00055 0.00000 -0.00822 -0.00509 1.75233 X77 -0.25720 0.00043 0.00000 0.01048 0.01171 -0.24549 Y77 -5.14686 -0.00067 0.00000 0.01344 0.01131 -5.13555 Z77 0.62101 -0.00013 0.00000 -0.00263 -0.00027 0.62074 X78 -0.40708 0.00043 0.00000 0.01427 0.01593 -0.39116 Y78 -8.48027 0.00058 0.00000 0.01747 0.01525 -8.46502 Z78 0.46047 -0.00018 0.00000 -0.00245 0.00143 0.46191 X79 0.07293 -0.00024 0.00000 0.00301 0.00430 0.07722 Y79 -6.66388 0.00033 0.00000 0.01745 0.01305 -6.65083 Z79 -4.44651 -0.00010 0.00000 0.00128 0.00432 -4.44219 X80 -0.97629 0.00031 0.00000 0.00068 0.00174 -0.97455 Y80 -4.89308 -0.00063 0.00000 0.01308 0.00860 -4.88448 Z80 -4.34503 0.00012 0.00000 0.00891 0.01118 -4.33385 X81 0.96839 -0.00006 0.00000 0.00059 0.00184 0.97023 Y81 -6.79207 0.00000 0.00000 0.02233 0.01721 -6.77486 Z81 -6.30794 0.00055 0.00000 0.00150 0.00457 -6.30337 X82 -1.26919 0.00047 0.00000 0.00746 0.00896 -1.26024 Y82 -8.22878 0.00051 0.00000 0.01611 0.01163 -8.21716 Z82 -4.26674 0.00004 0.00000 0.00134 0.00513 -4.26161 X83 -9.24619 -0.00015 0.00000 -0.00522 -0.00369 -9.24988 Y83 -7.19914 -0.00002 0.00000 0.00812 0.00536 -7.19378 Z83 1.77245 0.00002 0.00000 0.00660 0.01015 1.78260 X84 -10.23771 0.00033 0.00000 -0.00572 -0.00419 -10.24190 Y84 -6.75700 -0.00008 0.00000 0.00844 0.00635 -6.75065 Z84 3.53401 -0.00054 0.00000 0.00407 0.00744 3.54145 X85 -10.61879 0.00045 0.00000 -0.00235 -0.00086 -10.61966 Y85 -7.18909 0.00007 0.00000 0.00871 0.00506 -7.18403 Z85 0.22407 0.00047 0.00000 0.00654 0.01012 0.23420 X86 -8.51084 -0.00005 0.00000 -0.00396 -0.00217 -8.51301 Y86 -9.12482 0.00063 0.00000 0.01051 0.00791 -9.11690 Z86 1.93763 -0.00007 0.00000 0.00682 0.01123 1.94886 X87 3.49255 0.00016 0.00000 0.00040 0.00209 3.49464 Y87 -9.34354 -0.00008 0.00000 0.01379 0.01065 -9.33289 Z87 -2.66804 -0.00007 0.00000 -0.00665 -0.00248 -2.67052 X88 2.14162 0.00027 0.00000 -0.00224 -0.00035 2.14127 Y88 -10.89359 0.00058 0.00000 0.01854 0.01532 -10.87827 Z88 -2.44967 -0.00002 0.00000 -0.00615 -0.00124 -2.45091 X89 4.35249 -0.00024 0.00000 -0.00165 0.00001 4.35250 Y89 -9.53174 0.00016 0.00000 0.01461 0.01073 -9.52101 Z89 -4.54014 0.00058 0.00000 -0.00557 -0.00134 -4.54148 X90 4.96738 -0.00047 0.00000 -0.00052 0.00124 4.96861 Y90 -9.59085 0.00015 0.00000 0.01162 0.00931 -9.58154 Z90 -1.23728 -0.00044 0.00000 -0.00883 -0.00459 -1.24187 Item Value Threshold Converged? Maximum Force 0.007620 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.138039 0.001800 NO RMS Displacement 0.013839 0.001200 NO Predicted change in Energy=-3.363694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.438513 0.488255 -0.109576 2 17 0 1.305564 1.554273 3.702906 3 8 0 -0.308769 -0.875975 0.884901 4 8 0 1.983013 -0.615463 -0.189303 5 7 0 -0.905316 1.694074 0.609560 6 7 0 1.504940 2.077424 -0.111749 7 6 0 -1.580390 -1.085946 1.145958 8 6 0 -2.043725 -2.416721 1.359539 9 6 0 -3.379032 -2.577705 1.683614 10 1 0 -3.763794 -3.576596 1.842696 11 6 0 -4.279363 -1.510196 1.818094 12 6 0 -3.835661 -0.232245 1.613832 13 1 0 -4.505850 0.615043 1.705536 14 6 0 -2.493472 -0.008867 1.255528 15 6 0 -2.044374 1.334769 1.106764 16 1 0 -2.716031 2.107076 1.475641 17 6 0 -0.443692 3.082107 0.818201 18 1 0 -0.008251 3.083529 1.826160 19 6 0 -1.485878 4.190327 0.713033 20 1 0 -2.285429 4.055166 1.443392 21 1 0 -1.942587 4.176877 -0.283306 22 6 0 -0.808811 5.541913 0.963131 23 1 0 -0.461519 5.577861 2.002102 24 1 0 -1.542202 6.342807 0.845241 25 6 0 0.374689 5.768269 0.024165 26 1 0 0.868458 6.713588 0.260138 27 1 0 0.010388 5.848814 -1.006593 28 6 0 1.396247 4.629019 0.103634 29 1 0 2.185467 4.806527 -0.630458 30 1 0 1.860555 4.603324 1.096562 31 6 0 0.694027 3.304176 -0.163196 32 1 0 0.273877 3.341537 -1.176123 33 6 0 2.796416 2.124357 -0.202063 34 1 0 3.260799 3.107445 -0.221462 35 6 0 3.694862 1.026625 -0.307100 36 6 0 5.071538 1.327664 -0.417902 37 1 0 5.388558 2.364461 -0.376581 38 6 0 5.981062 0.321998 -0.582326 39 6 0 5.524694 -1.006980 -0.660908 40 1 0 6.267977 -1.778491 -0.816261 41 6 0 4.195774 -1.366662 -0.558759 42 6 0 3.237341 -0.319358 -0.348731 43 8 0 -0.084310 0.373359 -1.607279 44 1 0 7.039110 0.535363 -0.668100 45 1 0 -5.312701 -1.705403 2.075126 46 6 0 -2.335151 1.438004 -2.103881 47 6 0 -1.113131 1.310514 -2.778826 48 1 0 -2.577196 2.420029 -1.708678 49 1 0 -0.542043 2.232736 -2.827068 50 6 0 -0.901636 0.432243 -3.980798 51 1 0 -1.492397 -0.480665 -3.953977 52 1 0 -1.183560 0.998444 -4.873025 53 1 0 0.155398 0.174119 -4.064324 54 6 0 -3.317474 0.421446 -1.887251 55 6 0 -3.006627 -0.953875 -1.885485 56 6 0 -4.640523 0.815799 -1.599730 57 6 0 -3.996143 -1.892167 -1.654054 58 1 0 -1.981991 -1.276425 -2.018575 59 6 0 -5.628773 -0.128570 -1.404095 60 1 0 -4.879519 1.872760 -1.555748 61 6 0 -5.307862 -1.485083 -1.431395 62 1 0 -3.743386 -2.945176 -1.630241 63 1 0 -6.646919 0.184831 -1.208089 64 1 0 -6.079670 -2.225585 -1.257340 65 6 0 3.740503 -2.825463 -0.683733 66 6 0 -1.092958 -3.611196 1.231214 67 6 0 2.764202 -2.958743 -1.869012 68 1 0 2.409297 -3.991397 -1.943587 69 1 0 1.899763 -2.307344 -1.748416 70 1 0 3.268320 -2.703577 -2.806426 71 6 0 3.060819 -3.270552 0.622122 72 1 0 2.193243 -2.653442 0.840310 73 1 0 2.729684 -4.310348 0.535907 74 1 0 3.762506 -3.205853 1.459925 75 6 0 -0.438857 -3.614177 -0.163551 76 1 0 -1.205443 -3.694992 -0.941259 77 1 0 0.144701 -2.712893 -0.336596 78 1 0 0.230324 -4.474631 -0.257957 79 6 0 -0.027532 -3.524069 2.339690 80 1 0 0.524528 -2.586443 2.286450 81 1 0 -0.501753 -3.595159 3.323406 82 1 0 0.684503 -4.349122 2.242958 83 6 0 4.916181 -3.776563 -0.945143 84 1 0 5.441854 -3.536532 -1.874066 85 1 0 5.639340 -3.770422 -0.124273 86 1 0 4.531460 -4.795866 -1.037131 87 6 0 -1.827005 -4.949290 1.393993 88 1 0 -1.106566 -5.763149 1.276657 89 1 0 -2.282472 -5.054218 2.382812 90 1 0 -2.604808 -5.082320 0.635979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0893341 0.0719147 0.0535585 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6993.7204503577 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 6993.6074383276 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002186 0.000995 -0.002321 Ang= -0.38 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79660227. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 5140. Iteration 1 A*A^-1 deviation from orthogonality is 4.75D-15 for 1251 169. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 5140. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 5126 3062. Error on total polarization charges = 0.02291 SCF Done: E(RwB97XD) = -3383.94049031 A.U. after 20 cycles NFock= 20 Conv=0.93D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000045935 0.000020710 -0.000080011 2 17 0.000005043 -0.000081517 0.000080722 3 8 0.000013417 -0.000065321 0.000120632 4 8 0.000121253 0.000034107 -0.000027151 5 7 -0.000079223 0.000021290 -0.000006260 6 7 0.000006615 0.000007780 -0.000041719 7 6 0.000023320 0.000013565 -0.000014590 8 6 -0.000004090 -0.000012857 -0.000010369 9 6 0.000018907 0.000003791 -0.000008230 10 1 -0.000001035 -0.000005248 -0.000005905 11 6 0.000008930 -0.000005941 -0.000005504 12 6 -0.000008583 0.000011141 -0.000015027 13 1 0.000000274 -0.000001368 -0.000004529 14 6 0.000004239 0.000018267 -0.000012549 15 6 0.000028784 -0.000025114 -0.000018103 16 1 -0.000005022 0.000026716 -0.000016412 17 6 -0.000007583 -0.000022571 -0.000004271 18 1 0.000008521 0.000002512 0.000005717 19 6 -0.000000275 -0.000010136 -0.000003490 20 1 0.000002424 -0.000002151 0.000004387 21 1 -0.000009307 -0.000004735 0.000005102 22 6 -0.000011381 -0.000003482 0.000003125 23 1 -0.000000019 0.000001065 0.000007655 24 1 -0.000000645 -0.000001738 0.000009583 25 6 0.000004526 -0.000005240 0.000001740 26 1 0.000002889 -0.000005500 0.000011699 27 1 -0.000001438 -0.000010922 0.000001401 28 6 -0.000008413 -0.000006082 -0.000003003 29 1 -0.000001889 -0.000006747 -0.000000087 30 1 0.000005200 0.000007374 0.000004607 31 6 0.000008922 -0.000004213 -0.000011245 32 1 0.000002277 -0.000019813 -0.000005543 33 6 -0.000003542 -0.000000531 -0.000011923 34 1 0.000010228 -0.000002581 0.000007773 35 6 0.000018147 -0.000019707 -0.000005035 36 6 0.000023809 0.000007157 -0.000002971 37 1 0.000005020 -0.000005695 -0.000003078 38 6 -0.000009831 -0.000016002 0.000009890 39 6 -0.000024235 0.000002597 0.000011828 40 1 -0.000005850 0.000003832 0.000003861 41 6 0.000007674 0.000003584 0.000017689 42 6 -0.000125014 0.000016065 0.000005031 43 8 0.000017933 0.000010785 0.000002815 44 1 0.000005350 0.000003514 -0.000002628 45 1 0.000001314 0.000004875 -0.000007746 46 6 -0.000004271 0.000001153 -0.000023788 47 6 0.000010676 -0.000036217 0.000027150 48 1 0.000001516 -0.000000425 -0.000005009 49 1 0.000001544 0.000003012 0.000003342 50 6 -0.000001706 -0.000058446 0.000041124 51 1 -0.000100167 0.000088172 -0.000043824 52 1 -0.000026441 -0.000083326 -0.000073526 53 1 0.000073006 0.000040053 -0.000008688 54 6 -0.000006585 0.000014723 -0.000013916 55 6 -0.000031568 0.000005236 -0.000023167 56 6 -0.000011177 0.000007156 0.000009979 57 6 0.000016273 0.000001747 -0.000025673 58 1 0.000025657 0.000014092 -0.000045072 59 6 0.000006928 0.000012622 0.000014629 60 1 -0.000012157 0.000007721 0.000007424 61 6 -0.000017318 -0.000000266 0.000000638 62 1 0.000002376 0.000022169 -0.000026804 63 1 -0.000013815 0.000004762 0.000019742 64 1 -0.000005165 0.000009728 0.000006964 65 6 -0.000001352 -0.000005725 0.000017043 66 6 -0.000000909 0.000028961 0.000003908 67 6 0.000000312 -0.000001565 0.000016057 68 1 -0.000003211 0.000002078 0.000004541 69 1 -0.000003224 -0.000011327 0.000016937 70 1 -0.000001654 0.000000772 0.000007269 71 6 0.000000664 -0.000006087 0.000011315 72 1 0.000017292 0.000006190 0.000008503 73 1 -0.000007051 0.000005265 0.000006936 74 1 0.000002179 0.000009119 0.000014129 75 6 0.000020236 0.000022255 -0.000005517 76 1 0.000016597 0.000014846 -0.000003648 77 1 0.000014428 -0.000060733 0.000012030 78 1 0.000011633 0.000009968 0.000002966 79 6 0.000003918 0.000014117 0.000007220 80 1 0.000003735 -0.000017270 0.000002776 81 1 -0.000001143 0.000013207 0.000003411 82 1 0.000004886 0.000007162 0.000003671 83 6 0.000000230 0.000002092 0.000020528 84 1 0.000001707 -0.000004492 0.000009856 85 1 -0.000000112 0.000000746 0.000008460 86 1 0.000001116 0.000002816 0.000010644 87 6 0.000009193 0.000010837 0.000000997 88 1 0.000000314 0.000012265 -0.000001157 89 1 -0.000002004 0.000007095 -0.000003999 90 1 0.000002908 0.000008226 -0.000004277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125014 RMS 0.000024494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.20861 0.00013 0.00018 0.00025 0.00037 Eigenvalues --- 0.00051 0.00056 0.00076 0.00081 0.00102 Eigenvalues --- 0.00116 0.00116 0.00139 0.00162 0.00166 Eigenvalues --- 0.00176 0.00182 0.00220 0.00261 0.00274 Eigenvalues --- 0.00291 0.00313 0.00333 0.00345 0.00370 Eigenvalues --- 0.00434 0.00441 0.00480 0.00505 0.00558 Eigenvalues --- 0.00572 0.00586 0.00636 0.00668 0.00775 Eigenvalues --- 0.00802 0.00866 0.00918 0.00977 0.01109 Eigenvalues --- 0.01189 0.01253 0.01280 0.01301 0.01328 Eigenvalues --- 0.01419 0.01489 0.01577 0.01684 0.01695 Eigenvalues --- 0.01832 0.01885 0.01962 0.02112 0.02119 Eigenvalues --- 0.02183 0.02221 0.02506 0.02595 0.02858 Eigenvalues --- 0.03071 0.03298 0.03357 0.03529 0.03630 Eigenvalues --- 0.03723 0.03870 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04942 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06298 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06977 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08316 0.08519 Eigenvalues --- 0.08788 0.09300 0.09590 0.09721 0.09824 Eigenvalues --- 0.09926 0.10215 0.10454 0.10667 0.10768 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11075 0.11154 0.11238 0.11361 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13425 0.13963 0.14586 Eigenvalues --- 0.14888 0.15365 0.15955 0.16449 0.16955 Eigenvalues --- 0.17176 0.17609 0.17891 0.18180 0.18302 Eigenvalues --- 0.18388 0.18413 0.18421 0.19581 0.19929 Eigenvalues --- 0.19949 0.20091 0.20503 0.20797 0.21483 Eigenvalues --- 0.21783 0.22286 0.23133 0.23145 0.23347 Eigenvalues --- 0.23912 0.24532 0.24845 0.25032 0.26084 Eigenvalues --- 0.26953 0.27320 0.28852 0.28962 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37392 0.39416 0.40767 0.41313 0.41814 Eigenvalues --- 0.42230 0.42440 0.44042 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49443 0.51545 0.52268 Eigenvalues --- 0.54223 0.59163 0.60372 0.61310 0.62009 Eigenvalues --- 0.62764 0.63278 0.66210 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70732 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74058 0.75687 Eigenvalues --- 0.76301 0.76924 0.77208 0.79050 0.79936 Eigenvalues --- 0.80255 0.80686 0.80888 0.81128 0.81415 Eigenvalues --- 0.81472 0.82445 0.82931 0.83170 0.83818 Eigenvalues --- 0.83901 0.84604 0.85288 0.85646 0.86804 Eigenvalues --- 0.87227 0.87394 0.87458 0.87614 0.88373 Eigenvalues --- 0.88730 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98559 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07782 1.08255 1.08681 1.09073 1.10477 Eigenvalues --- 1.14954 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29333 1.29902 1.35354 1.36658 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47297 -0.46795 -0.39870 0.39372 -0.32979 Y43 Z46 Z48 Y46 Z4 1 0.24498 -0.10179 0.08855 -0.08679 0.07796 RFO step: Lambda0=1.346145417D-14 Lambda=-3.65077792D-05. Linear search not attempted -- option 19 set. TrRot= -0.000827 -0.001745 -0.000906 -1.423202 -0.000390 1.423299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83146 -0.00005 0.00000 -0.00337 -0.00429 -0.83575 Y1 0.91225 0.00002 0.00000 0.00332 0.00157 0.91382 Z1 0.21204 -0.00008 0.00000 -0.00940 -0.01071 0.20133 X2 -2.49457 0.00001 0.00000 -0.01012 -0.01082 -2.50540 Y2 2.94137 -0.00008 0.00000 -0.11873 -0.12339 2.81797 Z2 -6.98275 0.00008 0.00000 0.04924 0.04710 -6.93565 X3 0.58958 0.00001 0.00000 0.00847 0.00790 0.59747 Y3 -1.65280 -0.00007 0.00000 -0.00745 -0.00978 -1.66259 Z3 -1.67827 0.00012 0.00000 0.01286 0.01263 -1.66564 X4 -3.73949 0.00012 0.00000 -0.00468 -0.00541 -3.74491 Y4 -1.18835 0.00003 0.00000 0.00712 0.00514 -1.18321 Z4 0.36200 -0.00003 0.00000 -0.02100 -0.02167 0.34033 X5 1.69395 -0.00008 0.00000 -0.00005 -0.00112 1.69282 Y5 3.20773 0.00002 0.00000 0.00082 -0.00120 3.20653 Z5 -1.14484 -0.00001 0.00000 -0.00372 -0.00577 -1.15061 X6 -2.86151 0.00001 0.00000 -0.00187 -0.00309 -2.86460 Y6 3.90532 0.00001 0.00000 0.00472 0.00278 3.90810 Z6 0.22975 -0.00004 0.00000 -0.01094 -0.01352 0.21623 X7 2.99351 0.00002 0.00000 0.00620 0.00569 2.99920 Y7 -2.03614 0.00001 0.00000 -0.00100 -0.00330 -2.03944 Z7 -2.17772 -0.00001 0.00000 0.00063 0.00068 -2.17703 X8 3.88067 0.00000 0.00000 0.00869 0.00845 3.88912 Y8 -4.54529 -0.00001 0.00000 0.00065 -0.00172 -4.54702 Z8 -2.59107 -0.00001 0.00000 -0.00462 -0.00355 -2.59461 X9 6.40425 0.00002 0.00000 0.00636 0.00618 6.41044 Y9 -4.83509 0.00000 0.00000 0.00478 0.00241 -4.83268 Z9 -3.20955 -0.00001 0.00000 -0.01528 -0.01395 -3.22351 X10 7.14004 0.00000 0.00000 0.00794 0.00797 7.14801 Y10 -6.71814 -0.00001 0.00000 0.00611 0.00369 -6.71445 Z10 -3.51763 -0.00001 0.00000 -0.01978 -0.01769 -3.53532 X11 8.09512 0.00001 0.00000 0.00240 0.00204 8.09717 Y11 -2.80861 -0.00001 0.00000 0.00780 0.00550 -2.80311 Z11 -3.46073 -0.00001 0.00000 -0.02032 -0.01968 -3.48041 X12 7.24552 -0.00001 0.00000 -0.00002 -0.00063 7.24489 Y12 -0.39904 0.00001 0.00000 0.00623 0.00399 -0.39505 Z12 -3.06538 -0.00002 0.00000 -0.01658 -0.01692 -3.08230 X13 8.50372 0.00000 0.00000 -0.00328 -0.00404 8.49968 Y13 1.20888 0.00000 0.00000 0.00830 0.00612 1.21500 Z13 -3.23616 0.00000 0.00000 -0.02144 -0.02232 -3.25848 X14 4.70849 0.00000 0.00000 0.00148 0.00079 4.70928 Y14 0.00839 0.00002 0.00000 0.00240 0.00019 0.00859 Z14 -2.38181 -0.00001 0.00000 -0.00755 -0.00819 -2.39000 X15 3.84786 0.00003 0.00000 -0.00024 -0.00119 3.84667 Y15 2.54237 -0.00003 0.00000 0.00107 -0.00111 2.54125 Z15 -2.09092 -0.00002 0.00000 -0.00507 -0.00674 -2.09766 X16 5.10846 -0.00001 0.00000 -0.00114 -0.00220 5.10626 Y16 4.01027 0.00003 0.00000 0.00206 -0.00027 4.01001 Z16 -2.78594 -0.00002 0.00000 -0.00471 -0.00687 -2.79281 X17 0.80786 -0.00001 0.00000 0.00453 0.00323 0.81109 Y17 5.82762 -0.00002 0.00000 0.00333 0.00108 5.82870 Z17 -1.52903 0.00000 0.00000 0.00100 -0.00211 -1.53114 X18 -0.01889 0.00001 0.00000 0.00897 0.00778 -0.01111 Y18 5.83226 0.00000 0.00000 0.01110 0.00803 5.84029 Z18 -3.43211 0.00001 0.00000 -0.00080 -0.00396 -3.43607 X19 2.76734 0.00000 0.00000 0.00801 0.00649 2.77383 Y19 7.93093 -0.00001 0.00000 -0.00076 -0.00274 7.92819 Z19 -1.32764 0.00000 0.00000 0.01356 0.00975 -1.31788 X20 4.27670 0.00000 0.00000 0.00992 0.00850 4.28520 Y20 7.68735 0.00000 0.00000 0.00314 0.00077 7.68812 Z20 -2.71168 0.00000 0.00000 0.01499 0.01137 -2.70031 X21 3.63435 -0.00001 0.00000 0.00489 0.00327 3.63762 Y21 7.90383 0.00000 0.00000 -0.01180 -0.01297 7.89086 Z21 0.55333 0.00001 0.00000 0.01481 0.01107 0.56439 X22 1.47431 -0.00001 0.00000 0.01438 0.01264 1.48695 Y22 10.48018 0.00000 0.00000 0.00454 0.00225 10.48243 Z22 -1.78956 0.00000 0.00000 0.02503 0.02017 -1.76940 X23 0.81369 0.00000 0.00000 0.01713 0.01549 0.82918 Y23 10.55107 0.00000 0.00000 0.01656 0.01346 10.56453 Z23 -3.75137 0.00001 0.00000 0.02456 0.01963 -3.73175 X24 2.85318 0.00000 0.00000 0.01778 0.01588 2.86906 Y24 11.99977 0.00000 0.00000 0.00001 -0.00204 11.99773 Z24 -1.56479 0.00001 0.00000 0.03493 0.02956 -1.53523 X25 -0.76064 0.00000 0.00000 0.01308 0.01120 -0.74945 Y25 10.89126 -0.00001 0.00000 0.00049 -0.00132 10.88994 Z25 -0.00930 0.00000 0.00000 0.02427 0.01912 0.00982 X26 -1.70345 0.00000 0.00000 0.01832 0.01629 -1.68716 Y26 12.67441 -0.00001 0.00000 0.00544 0.00337 12.67778 Z26 -0.44767 0.00001 0.00000 0.03316 0.02727 -0.42040 X27 -0.06900 0.00000 0.00000 0.01072 0.00872 -0.06028 Y27 11.04071 -0.00001 0.00000 -0.01251 -0.01351 11.02720 Z27 1.93762 0.00000 0.00000 0.02615 0.02099 1.95861 X28 -2.68075 -0.00001 0.00000 0.00825 0.00658 -2.67417 Y28 8.72935 -0.00001 0.00000 0.00591 0.00385 8.73320 Z28 -0.16239 0.00000 0.00000 0.00918 0.00475 -0.15764 X29 -4.17097 0.00000 0.00000 0.00639 0.00461 -4.16635 Y29 9.05303 -0.00001 0.00000 0.00141 -0.00026 9.05276 Z29 1.22892 0.00000 0.00000 0.00827 0.00364 1.23255 X30 -3.56174 0.00001 0.00000 0.01147 0.00992 -3.55182 Y30 8.68239 0.00001 0.00000 0.01792 0.01505 8.69744 Z30 -2.03712 0.00000 0.00000 0.00735 0.00288 -2.03423 X31 -1.34038 0.00001 0.00000 0.00226 0.00081 -1.33957 Y31 6.23077 0.00000 0.00000 0.00093 -0.00082 6.22996 Z31 0.33122 -0.00001 0.00000 -0.00107 -0.00446 0.32676 X32 -0.54286 0.00000 0.00000 0.00086 -0.00071 -0.54357 Y32 6.29925 -0.00002 0.00000 -0.00913 -0.01006 6.28919 Z32 2.24397 -0.00001 0.00000 -0.00002 -0.00338 2.24059 X33 -5.30210 0.00000 0.00000 -0.00182 -0.00305 -5.30515 Y33 3.98140 0.00000 0.00000 0.00757 0.00546 3.98686 Z33 0.40564 -0.00001 0.00000 -0.01687 -0.01962 0.38602 X34 -6.18874 0.00001 0.00000 -0.00010 -0.00151 -6.19026 Y34 5.83468 0.00000 0.00000 0.00841 0.00623 5.84091 Z34 0.44997 0.00001 0.00000 -0.01697 -0.02049 0.42948 X35 -6.98924 0.00002 0.00000 -0.00350 -0.00454 -6.99379 Y35 1.89800 -0.00002 0.00000 0.00822 0.00602 1.90402 Z35 0.60099 -0.00001 0.00000 -0.02037 -0.02241 0.57858 X36 -9.59313 0.00002 0.00000 -0.00322 -0.00433 -9.59746 Y36 2.45334 0.00001 0.00000 0.00872 0.00635 2.45970 Z36 0.81745 0.00000 0.00000 -0.02149 -0.02389 0.79355 X37 -10.20203 0.00001 0.00000 -0.00325 -0.00455 -10.20658 Y37 4.40986 -0.00001 0.00000 0.00856 0.00611 4.41596 Z37 0.74679 0.00000 0.00000 -0.02544 -0.02863 0.71815 X38 -11.30183 -0.00001 0.00000 -0.00321 -0.00415 -11.30599 Y38 0.54346 -0.00002 0.00000 0.00919 0.00678 0.55024 Z38 1.12562 0.00001 0.00000 -0.01659 -0.01835 1.10726 X39 -10.42673 -0.00002 0.00000 -0.00306 -0.00377 -10.43050 Y39 -1.96410 0.00000 0.00000 0.00981 0.00754 -1.95656 Z39 1.26440 0.00001 0.00000 -0.00738 -0.00813 1.25627 X40 -11.82351 -0.00001 0.00000 -0.00283 -0.00342 -11.82693 Y40 -3.42990 0.00000 0.00000 0.01095 0.00867 -3.42123 Z40 1.55620 0.00000 0.00000 -0.00044 -0.00071 1.55549 X41 -7.91251 0.00001 0.00000 -0.00275 -0.00338 -7.91589 Y41 -2.63076 0.00000 0.00000 0.00958 0.00748 -2.62329 Z41 1.06413 0.00002 0.00000 -0.00585 -0.00620 1.05793 X42 -6.11194 -0.00013 0.00000 -0.00427 -0.00507 -6.11702 Y42 -0.64147 0.00002 0.00000 0.00833 0.00625 -0.63522 Z42 0.66985 0.00001 0.00000 -0.01657 -0.01759 0.65226 X43 0.16337 0.00002 0.00000 -0.01470 -0.01577 0.14760 Y43 0.69107 0.00001 0.00000 0.00371 0.00315 0.69423 Z43 3.03958 0.00000 0.00000 -0.00539 -0.00655 3.03303 X44 -13.30289 0.00001 0.00000 -0.00320 -0.00419 -13.30708 Y44 0.93626 0.00000 0.00000 0.00973 0.00719 0.94345 Z44 1.29303 0.00000 0.00000 -0.01777 -0.01981 1.27322 X45 10.04865 0.00000 0.00000 0.00108 0.00079 10.04944 Y45 -3.16630 0.00000 0.00000 0.01116 0.00885 -3.15745 Z45 -3.95157 -0.00001 0.00000 -0.02805 -0.02716 -3.97873 X46 4.40876 0.00000 0.00000 -0.01570 -0.01701 4.39174 Y46 2.72099 0.00000 0.00000 -0.00275 -0.00253 2.71846 Z46 3.97578 -0.00002 0.00000 0.00539 0.00369 3.97947 X47 2.10330 0.00001 0.00000 -0.01584 -0.01721 2.08610 Y47 2.46463 -0.00004 0.00000 -0.01100 -0.01051 2.45412 Z47 5.25514 0.00003 0.00000 0.00349 0.00176 5.25690 X48 4.85546 0.00000 0.00000 -0.01623 -0.01769 4.83777 Y48 4.58134 0.00000 0.00000 0.00193 0.00190 4.58324 Z48 3.23392 -0.00001 0.00000 0.01686 0.01446 3.24838 X49 1.01570 0.00000 0.00000 -0.01457 -0.01611 0.99958 Y49 4.20172 0.00000 0.00000 -0.01078 -0.01036 4.19136 Z49 5.35402 0.00000 0.00000 0.01590 0.01344 5.36746 X50 1.71647 0.00000 0.00000 -0.01875 -0.02008 1.69639 Y50 0.79581 -0.00006 0.00000 -0.02779 -0.02647 0.76933 Z50 7.52207 0.00004 0.00000 -0.00933 -0.01044 7.51164 X51 2.84125 -0.00010 0.00000 -0.04240 -0.04356 2.79769 Y51 -0.92363 0.00009 0.00000 -0.04250 -0.04111 -0.96474 Z51 7.46366 -0.00004 0.00000 -0.03600 -0.03638 7.42728 X52 2.24738 -0.00003 0.00000 0.00855 0.00702 2.25439 Y52 1.86306 -0.00008 0.00000 -0.05210 -0.05007 1.81299 Z52 9.21044 -0.00007 0.00000 -0.00235 -0.00383 9.20661 X53 -0.27827 0.00007 0.00000 -0.02412 -0.02541 -0.30369 Y53 0.29766 0.00004 0.00000 -0.00309 -0.00190 0.29576 Z53 7.68241 -0.00001 0.00000 0.00033 -0.00070 7.68171 X54 6.27370 -0.00001 0.00000 -0.01359 -0.01470 6.25901 Y54 0.81048 0.00001 0.00000 0.00140 0.00163 0.81212 Z54 3.55656 -0.00001 0.00000 -0.00390 -0.00477 3.55180 X55 5.69913 -0.00003 0.00000 -0.01075 -0.01161 5.68752 Y55 -1.79135 0.00001 0.00000 0.00087 0.00103 -1.79031 Z55 3.54617 -0.00002 0.00000 -0.02270 -0.02259 3.52359 X56 8.76908 -0.00001 0.00000 -0.01293 -0.01408 8.75500 Y56 1.56977 0.00001 0.00000 0.00774 0.00801 1.57778 Z56 3.01053 0.00001 0.00000 0.00796 0.00694 3.01747 X57 7.57688 0.00002 0.00000 -0.00709 -0.00775 7.56912 Y57 -3.55380 0.00000 0.00000 0.00578 0.00595 -3.54785 Z57 3.09943 -0.00003 0.00000 -0.02692 -0.02602 3.07340 X58 3.76640 0.00003 0.00000 -0.01110 -0.01191 3.75449 Y58 -2.41124 0.00001 0.00000 -0.00300 -0.00292 -2.41416 Z58 3.79967 -0.00005 0.00000 -0.03467 -0.03443 3.76524 X59 10.64464 0.00001 0.00000 -0.00947 -0.01043 10.63421 Y59 -0.20439 0.00001 0.00000 0.01226 0.01256 -0.19184 Z59 2.63140 0.00001 0.00000 0.00401 0.00378 2.63518 X60 9.21068 -0.00001 0.00000 -0.01516 -0.01650 9.19418 Y60 3.56960 0.00001 0.00000 0.00879 0.00908 3.57868 Z60 2.93283 0.00001 0.00000 0.02180 0.02004 2.95287 X61 10.05097 -0.00002 0.00000 -0.00647 -0.00719 10.04379 Y61 -2.77095 0.00000 0.00000 0.01116 0.01142 -2.75953 Z61 2.67609 0.00000 0.00000 -0.01285 -0.01211 2.66397 X62 7.10898 0.00000 0.00000 -0.00477 -0.00523 7.10375 Y62 -5.54589 0.00002 0.00000 0.00560 0.00571 -5.54018 Z62 3.04909 -0.00003 0.00000 -0.04174 -0.04010 3.00899 X63 12.56494 -0.00001 0.00000 -0.00880 -0.00980 12.55515 Y63 0.39852 0.00000 0.00000 0.01689 0.01724 0.41576 Z63 2.25898 0.00002 0.00000 0.01492 0.01457 2.27355 X64 11.51570 -0.00001 0.00000 -0.00355 -0.00411 11.51159 Y64 -4.16202 0.00001 0.00000 0.01489 0.01516 -4.14686 Z64 2.33978 0.00001 0.00000 -0.01530 -0.01395 2.32583 X65 -7.03809 0.00000 0.00000 -0.00013 -0.00051 -7.03860 Y65 -5.38394 -0.00001 0.00000 0.01153 0.00960 -5.37434 Z65 1.28981 0.00002 0.00000 0.00994 0.01070 1.30052 X66 2.09565 0.00000 0.00000 0.01189 0.01186 2.10751 Y66 -6.81214 0.00003 0.00000 -0.00117 -0.00362 -6.81576 Z66 -2.35209 0.00000 0.00000 0.00044 0.00229 -2.34980 X67 -5.18736 0.00000 0.00000 0.00031 -0.00018 -5.18754 Y67 -5.63376 0.00000 0.00000 0.02629 0.02541 -5.60835 Z67 3.52512 0.00002 0.00000 0.01139 0.01235 3.53746 X68 -4.50677 0.00000 0.00000 0.00014 -0.00016 -4.50693 Y68 -7.58229 0.00000 0.00000 0.02708 0.02632 -7.55597 Z68 3.65850 0.00000 0.00000 0.02369 0.02544 3.68393 X69 -3.56037 0.00000 0.00000 0.00056 -0.00003 -3.56040 Y69 -4.39402 -0.00001 0.00000 0.02456 0.02375 -4.37027 Z69 3.29782 0.00002 0.00000 0.00293 0.00351 3.30132 X70 -6.13876 0.00000 0.00000 0.00099 0.00035 -6.13840 Y70 -5.16188 0.00000 0.00000 0.03773 0.03744 -5.12445 Z70 5.30002 0.00001 0.00000 0.00871 0.00943 5.30945 X71 -5.75457 0.00000 0.00000 0.00204 0.00188 -5.75269 Y71 -6.21087 -0.00001 0.00000 -0.00279 -0.00554 -6.21641 Z71 -1.18314 0.00001 0.00000 0.01582 0.01698 -1.16616 X72 -4.12171 0.00002 0.00000 0.00378 0.00353 -4.11818 Y72 -5.03532 0.00001 0.00000 -0.00645 -0.00920 -5.04452 Z72 -1.59508 0.00001 0.00000 0.01188 0.01269 -1.58239 X73 -5.11879 -0.00001 0.00000 -0.00006 -0.00003 -5.11883 Y73 -8.17319 0.00001 0.00000 -0.00259 -0.00521 -8.17840 Z73 -1.02772 0.00001 0.00000 0.02716 0.02912 -0.99860 X74 -7.08438 0.00000 0.00000 0.00429 0.00421 -7.08018 Y74 -6.09017 0.00001 0.00000 -0.00969 -0.01318 -6.10335 Z74 -2.76328 0.00001 0.00000 0.01346 0.01450 -2.74878 X75 0.86500 0.00002 0.00000 0.02063 0.02045 0.88545 Y75 -6.83221 0.00002 0.00000 -0.00542 -0.00697 -6.83918 Z75 0.28610 -0.00001 0.00000 0.00465 0.00643 0.29253 X76 2.31737 0.00002 0.00000 0.02583 0.02558 2.34295 Y76 -6.98241 0.00001 0.00000 0.00053 -0.00032 -6.98272 Z76 1.75233 0.00000 0.00000 0.00020 0.00212 1.75445 X77 -0.24549 0.00001 0.00000 0.01487 0.01450 -0.23099 Y77 -5.13555 -0.00006 0.00000 -0.00990 -0.01143 -5.14698 Z77 0.62074 0.00001 0.00000 0.00809 0.00916 0.62990 X78 -0.39116 0.00001 0.00000 0.02756 0.02753 -0.36363 Y78 -8.46502 0.00001 0.00000 -0.01036 -0.01196 -8.47698 Z78 0.46191 0.00000 0.00000 0.00868 0.01102 0.47293 X79 0.07722 0.00000 0.00000 0.00408 0.00415 0.08137 Y79 -6.65083 0.00001 0.00000 -0.00150 -0.00495 -6.65577 Z79 -4.44219 0.00001 0.00000 0.00794 0.00960 -4.43259 X80 -0.97455 0.00000 0.00000 0.00211 0.00200 -0.97255 Y80 -4.88448 -0.00002 0.00000 -0.00311 -0.00661 -4.89109 Z80 -4.33385 0.00000 0.00000 0.01379 0.01471 -4.31914 X81 0.97023 0.00000 0.00000 -0.00260 -0.00241 0.96782 Y81 -6.77486 0.00001 0.00000 0.00188 -0.00220 -6.77706 Z81 -6.30337 0.00000 0.00000 0.00451 0.00627 -6.29710 X82 -1.26024 0.00000 0.00000 0.00672 0.00693 -1.25330 Y82 -8.21716 0.00001 0.00000 -0.00339 -0.00690 -8.22405 Z82 -4.26161 0.00000 0.00000 0.01124 0.01343 -4.24818 X83 -9.24988 0.00000 0.00000 0.00124 0.00100 -9.24888 Y83 -7.19378 0.00000 0.00000 0.01289 0.01094 -7.18283 Z83 1.78260 0.00002 0.00000 0.02104 0.02237 1.80498 X84 -10.24190 0.00000 0.00000 0.00158 0.00120 -10.24071 Y84 -6.75065 0.00000 0.00000 0.02218 0.02081 -6.72984 Z84 3.54145 0.00001 0.00000 0.01891 0.02001 3.56146 X85 -10.61966 0.00000 0.00000 0.00069 0.00054 -10.61912 Y85 -7.18403 0.00000 0.00000 0.00318 0.00050 -7.18353 Z85 0.23420 0.00001 0.00000 0.02147 0.02272 0.25692 X86 -8.51301 0.00000 0.00000 0.00247 0.00241 -8.51060 Y86 -9.11690 0.00000 0.00000 0.01430 0.01250 -9.10441 Z86 1.94886 0.00001 0.00000 0.03187 0.03399 1.98284 X87 3.49464 0.00001 0.00000 0.01392 0.01415 3.50878 Y87 -9.33289 0.00001 0.00000 0.00100 -0.00143 -9.33433 Z87 -2.67052 0.00000 0.00000 -0.00710 -0.00420 -2.67472 X88 2.14127 0.00000 0.00000 0.01670 0.01707 2.15834 Y88 -10.87827 0.00001 0.00000 -0.00095 -0.00344 -10.88171 Z88 -2.45091 0.00000 0.00000 -0.00411 -0.00070 -2.45161 X89 4.35250 0.00000 0.00000 0.00750 0.00786 4.36036 Y89 -9.52101 0.00001 0.00000 0.00430 0.00122 -9.51979 Z89 -4.54148 0.00000 0.00000 -0.01037 -0.00736 -4.54884 X90 4.96861 0.00000 0.00000 0.01935 0.01952 4.98813 Y90 -9.58154 0.00001 0.00000 0.00154 -0.00020 -9.58174 Z90 -1.24187 0.00000 0.00000 -0.01261 -0.00953 -1.25140 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.123394 0.001800 NO RMS Displacement 0.015566 0.001200 NO Predicted change in Energy=-2.005861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.440002 0.491801 -0.102192 2 17 0 1.306533 1.478720 3.683934 3 8 0 -0.314735 -0.881857 0.874285 4 8 0 1.985208 -0.609717 -0.178167 5 7 0 -0.906362 1.693606 0.616957 6 7 0 1.505717 2.081641 -0.096147 7 6 0 -1.585515 -1.089387 1.139505 8 6 0 -2.050507 -2.420104 1.350178 9 6 0 -3.385005 -2.580108 1.677693 10 1 0 -3.770856 -3.578901 1.834847 11 6 0 -4.283361 -1.511485 1.817894 12 6 0 -3.838059 -0.233594 1.617112 13 1 0 -4.506602 0.614457 1.713860 14 6 0 -2.496202 -0.010904 1.256481 15 6 0 -2.045936 1.332576 1.112124 16 1 0 -2.717521 2.104024 1.482982 17 6 0 -0.447342 3.082133 0.829003 18 1 0 -0.015482 3.083739 1.838456 19 6 0 -1.491152 4.188683 0.720191 20 1 0 -2.292600 4.052817 1.448317 21 1 0 -1.944987 4.173270 -0.277434 22 6 0 -0.817682 5.542084 0.970246 23 1 0 -0.473117 5.580362 2.010052 24 1 0 -1.552659 6.341102 0.849304 25 6 0 0.367653 5.769852 0.033968 26 1 0 0.858417 6.716864 0.269478 27 1 0 0.005874 5.847521 -0.997949 28 6 0 1.391572 4.633071 0.118282 29 1 0 2.182674 4.810982 -0.613710 30 1 0 1.852949 4.609865 1.112666 31 6 0 0.692770 3.306648 -0.149078 32 1 0 0.274605 3.342621 -1.162949 33 6 0 2.797255 2.130335 -0.181584 34 1 0 3.260800 3.113905 -0.196582 35 6 0 3.696653 1.033300 -0.287918 36 6 0 5.073324 1.334948 -0.395317 37 1 0 5.390360 2.371461 -0.347530 38 6 0 5.982995 0.330138 -0.565119 39 6 0 5.526590 -0.998137 -0.654239 40 1 0 6.269905 -1.768456 -0.815343 41 6 0 4.197368 -1.358255 -0.555879 42 6 0 3.239528 -0.312410 -0.337292 43 8 0 -0.075028 0.382962 -1.603056 44 1 0 7.041147 0.544057 -0.648172 45 1 0 -5.316342 -1.705872 2.077037 46 6 0 -2.324656 1.446264 -2.103969 47 6 0 -1.101741 1.316936 -2.776962 48 1 0 -2.566832 2.429288 -1.711326 49 1 0 -0.531198 2.239462 -2.827535 50 6 0 -0.887291 0.434365 -3.975328 51 1 0 -1.465622 -0.486429 -3.938635 52 1 0 -1.182486 0.991111 -4.869533 53 1 0 0.172622 0.189627 -4.063597 54 6 0 -3.308433 0.431088 -1.887506 55 6 0 -2.999191 -0.944607 -1.880731 56 6 0 -4.632148 0.827800 -1.606305 57 6 0 -3.990987 -1.881155 -1.651858 58 1 0 -1.974240 -1.268787 -2.007515 59 6 0 -5.622531 -0.114895 -1.413394 60 1 0 -4.869944 1.885212 -1.565853 61 6 0 -5.303267 -1.471960 -1.436629 62 1 0 -3.739567 -2.934416 -1.623966 63 1 0 -6.641244 0.200295 -1.223158 64 1 0 -6.076883 -2.211127 -1.265046 65 6 0 3.740806 -2.815454 -0.695374 66 6 0 -1.101329 -3.615081 1.215698 67 6 0 2.765652 -2.936295 -1.883038 68 1 0 2.410890 -3.968169 -1.968523 69 1 0 1.900958 -2.286263 -1.756498 70 1 0 3.270512 -2.671505 -2.817399 71 6 0 3.058436 -3.273093 0.604772 72 1 0 2.189713 -2.658740 0.826365 73 1 0 2.728480 -4.312378 0.508157 74 1 0 3.757948 -3.215332 1.444879 75 6 0 -0.450162 -3.614977 -0.180540 76 1 0 -1.218597 -3.689634 -0.957104 77 1 0 0.136715 -2.715409 -0.351240 78 1 0 0.215436 -4.477715 -0.279623 79 6 0 -0.033076 -3.532411 2.321825 80 1 0 0.520152 -2.595441 2.269763 81 1 0 -0.504960 -3.605475 3.306528 82 1 0 0.677643 -4.358121 2.221006 83 6 0 4.916042 -3.764849 -0.964911 84 1 0 5.442630 -3.516363 -1.891109 85 1 0 5.638533 -3.767049 -0.143420 86 1 0 4.530739 -4.782984 -1.067016 87 6 0 -1.836728 -4.952633 1.376435 88 1 0 -1.117656 -5.767106 1.255233 89 1 0 -2.290006 -5.059597 2.366053 90 1 0 -2.616515 -5.082444 0.619891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0895867 0.0720041 0.0536110 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6997.5360755393 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 6997.4229546719 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002246 0.000585 0.000106 Ang= -0.27 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79382208. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 5132. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 4600 1127. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 5132. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2868 2780. Error on total polarization charges = 0.02285 SCF Done: E(RwB97XD) = -3383.94051242 A.U. after 17 cycles NFock= 17 Conv=0.83D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 0.000035773 0.000071148 -0.000206649 2 17 -0.000054472 0.000028381 0.000011128 3 8 0.000057309 0.000017096 0.000135245 4 8 -0.000086185 -0.000065658 0.000062464 5 7 0.000087845 -0.000042341 0.000047613 6 7 0.000066681 -0.000039742 -0.000064568 7 6 -0.000095365 0.000027529 0.000015676 8 6 0.000016117 -0.000009091 -0.000011310 9 6 -0.000013015 0.000005033 0.000009227 10 1 0.000000950 0.000003581 -0.000001554 11 6 0.000001373 0.000002994 -0.000002237 12 6 -0.000023790 -0.000010523 -0.000037326 13 1 -0.000001534 0.000000162 0.000005396 14 6 -0.000004629 -0.000001324 -0.000005229 15 6 -0.000021562 0.000010152 0.000021380 16 1 -0.000000140 0.000000493 -0.000001953 17 6 -0.000011241 -0.000013602 -0.000003830 18 1 0.000033876 0.000005830 0.000080267 19 6 -0.000012890 0.000005996 -0.000004937 20 1 -0.000003631 -0.000003334 0.000000683 21 1 -0.000012582 -0.000006337 -0.000018190 22 6 0.000000274 -0.000002708 -0.000011024 23 1 0.000003844 0.000001435 0.000015433 24 1 -0.000009489 -0.000015285 -0.000001868 25 6 -0.000014992 -0.000001367 0.000006285 26 1 0.000004455 -0.000018405 0.000006268 27 1 -0.000011756 -0.000004625 -0.000028575 28 6 -0.000002222 0.000007363 -0.000012066 29 1 0.000001549 -0.000000604 -0.000006028 30 1 0.000011739 0.000005949 0.000024652 31 6 -0.000002183 0.000013076 0.000010857 32 1 -0.000008792 0.000004176 -0.000025985 33 6 -0.000029681 0.000006597 -0.000057469 34 1 -0.000006856 -0.000003340 -0.000000602 35 6 -0.000002173 0.000001737 0.000006710 36 6 -0.000018514 -0.000015585 0.000000318 37 1 -0.000000437 -0.000006049 -0.000001438 38 6 0.000010272 -0.000000973 -0.000000478 39 6 0.000016117 -0.000008276 0.000003255 40 1 0.000004367 0.000000665 0.000004518 41 6 -0.000009628 -0.000009395 0.000006433 42 6 0.000073768 -0.000011650 0.000008390 43 8 -0.000042273 0.000011973 -0.000035883 44 1 0.000000387 -0.000003904 0.000001557 45 1 -0.000007764 0.000002882 -0.000002736 46 6 -0.000013007 0.000006352 0.000002791 47 6 0.000039001 -0.000032145 0.000021351 48 1 -0.000001516 -0.000014609 0.000007459 49 1 0.000007385 -0.000021949 0.000008875 50 6 0.000076936 -0.000101127 0.000140532 51 1 -0.000175813 0.000278777 0.000000202 52 1 -0.000083923 -0.000152613 -0.000217086 53 1 0.000164140 0.000026863 0.000029273 54 6 0.000012855 -0.000028798 -0.000006462 55 6 0.000004068 0.000049902 0.000014169 56 6 -0.000022098 -0.000005565 0.000022075 57 6 0.000047448 0.000011368 -0.000004369 58 1 0.000032353 0.000028350 -0.000011803 59 6 -0.000000686 -0.000030293 0.000006950 60 1 -0.000012264 -0.000022458 0.000005910 61 6 -0.000030218 0.000029362 -0.000003684 62 1 0.000022063 0.000046960 -0.000008513 63 1 -0.000026594 -0.000011756 0.000004455 64 1 0.000001989 0.000004471 -0.000004449 65 6 0.000008506 0.000000493 0.000001904 66 6 0.000001298 -0.000006208 0.000000586 67 6 0.000002881 0.000008445 0.000003177 68 1 0.000004346 0.000009327 0.000003637 69 1 -0.000008218 -0.000017488 -0.000000932 70 1 0.000003999 0.000002700 -0.000008700 71 6 0.000008567 -0.000011535 0.000013717 72 1 -0.000005045 0.000012532 -0.000001678 73 1 -0.000015459 0.000008542 -0.000002312 74 1 -0.000002485 -0.000008079 -0.000000718 75 6 0.000004956 0.000004242 0.000001171 76 1 -0.000014662 -0.000019608 -0.000022212 77 1 0.000003589 -0.000002576 0.000002877 78 1 0.000024494 0.000005613 0.000010729 79 6 0.000002607 -0.000007612 -0.000001070 80 1 0.000008261 0.000018916 0.000015866 81 1 -0.000005911 -0.000002957 0.000010120 82 1 0.000003651 -0.000000356 0.000001277 83 6 0.000004460 -0.000010726 0.000008633 84 1 0.000000522 0.000008895 -0.000007391 85 1 0.000005058 -0.000002268 0.000011320 86 1 -0.000000915 0.000012141 0.000004686 87 6 0.000006447 0.000000079 0.000001976 88 1 0.000003576 -0.000003656 0.000002336 89 1 -0.000004705 -0.000000817 0.000006927 90 1 -0.000000840 0.000000739 -0.000005422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278777 RMS 0.000039935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.20861 0.00012 0.00018 0.00023 0.00037 Eigenvalues --- 0.00051 0.00056 0.00076 0.00080 0.00105 Eigenvalues --- 0.00115 0.00119 0.00140 0.00162 0.00166 Eigenvalues --- 0.00177 0.00183 0.00221 0.00261 0.00274 Eigenvalues --- 0.00291 0.00313 0.00333 0.00345 0.00371 Eigenvalues --- 0.00434 0.00441 0.00480 0.00505 0.00558 Eigenvalues --- 0.00572 0.00586 0.00636 0.00668 0.00775 Eigenvalues --- 0.00802 0.00866 0.00918 0.00977 0.01109 Eigenvalues --- 0.01189 0.01253 0.01280 0.01301 0.01327 Eigenvalues --- 0.01419 0.01489 0.01577 0.01684 0.01695 Eigenvalues --- 0.01832 0.01885 0.01962 0.02112 0.02119 Eigenvalues --- 0.02183 0.02221 0.02506 0.02595 0.02858 Eigenvalues --- 0.03071 0.03297 0.03357 0.03529 0.03630 Eigenvalues --- 0.03723 0.03870 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04942 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05518 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06298 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08316 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09926 0.10215 0.10453 0.10667 0.10768 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11075 0.11155 0.11238 0.11361 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13424 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16449 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19581 0.19928 Eigenvalues --- 0.19949 0.20090 0.20503 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24532 0.24845 0.25031 0.26084 Eigenvalues --- 0.26953 0.27320 0.28852 0.28963 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32800 0.36530 Eigenvalues --- 0.37392 0.39415 0.40767 0.41312 0.41814 Eigenvalues --- 0.42231 0.42439 0.44043 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49443 0.51546 0.52268 Eigenvalues --- 0.54223 0.59162 0.60368 0.61310 0.62006 Eigenvalues --- 0.62764 0.63276 0.66210 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70731 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74058 0.75687 Eigenvalues --- 0.76301 0.76924 0.77206 0.79050 0.79935 Eigenvalues --- 0.80255 0.80686 0.80887 0.81128 0.81415 Eigenvalues --- 0.81472 0.82445 0.82930 0.83169 0.83819 Eigenvalues --- 0.83901 0.84604 0.85288 0.85646 0.86803 Eigenvalues --- 0.87227 0.87392 0.87458 0.87614 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14954 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29902 1.35354 1.36658 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46793 -0.39872 0.39374 -0.32974 Y43 Z46 Z48 Y46 Z4 1 0.24499 -0.10181 0.08852 -0.08676 0.07798 RFO step: Lambda0=3.044943103D-09 Lambda=-8.99466951D-06. Linear search not attempted -- option 19 set. TrRot= -0.000697 0.000280 -0.000958 -1.292646 0.000031 1.292672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83575 0.00004 0.00000 -0.00019 -0.00091 -0.83666 Y1 0.91382 0.00007 0.00000 -0.00003 0.00022 0.91404 Z1 0.20133 -0.00021 0.00000 -0.00444 -0.00536 0.19597 X2 -2.50540 -0.00005 0.00000 -0.03001 -0.03084 -2.53624 Y2 2.81797 0.00003 0.00000 0.01443 0.01485 2.83283 Z2 -6.93565 0.00001 0.00000 0.00390 0.00305 -6.93260 X3 0.59747 0.00006 0.00000 0.00427 0.00361 0.60108 Y3 -1.66259 0.00002 0.00000 -0.00330 -0.00296 -1.66554 Z3 -1.66564 0.00014 0.00000 0.00511 0.00410 -1.66154 X4 -3.74491 -0.00009 0.00000 -0.00009 -0.00076 -3.74566 Y4 -1.18321 -0.00007 0.00000 -0.00143 -0.00126 -1.18446 Z4 0.34033 0.00006 0.00000 -0.00342 -0.00438 0.33595 X5 1.69282 0.00009 0.00000 0.00374 0.00295 1.69577 Y5 3.20653 -0.00004 0.00000 -0.00152 -0.00116 3.20537 Z5 -1.15061 0.00005 0.00000 0.00111 0.00023 -1.15038 X6 -2.86460 0.00007 0.00000 -0.00001 -0.00080 -2.86540 Y6 3.90810 -0.00004 0.00000 -0.00120 -0.00100 3.90710 Z6 0.21623 -0.00006 0.00000 -0.01188 -0.01269 0.20354 X7 2.99920 -0.00010 0.00000 0.00290 0.00224 3.00144 Y7 -2.03944 0.00003 0.00000 -0.00223 -0.00180 -2.04124 Z7 -2.17703 0.00002 0.00000 0.00003 -0.00101 -2.17805 X8 3.88912 0.00002 0.00000 0.00251 0.00191 3.89103 Y8 -4.54702 -0.00001 0.00000 -0.00209 -0.00163 -4.54865 Z8 -2.59461 -0.00001 0.00000 -0.00231 -0.00344 -2.59806 X9 6.41044 -0.00001 0.00000 0.00096 0.00036 6.41080 Y9 -4.83268 0.00001 0.00000 -0.00142 -0.00087 -4.83355 Z9 -3.22351 0.00001 0.00000 -0.00844 -0.00960 -3.23310 X10 7.14801 0.00000 0.00000 0.00060 0.00005 7.14806 Y10 -6.71445 0.00000 0.00000 -0.00116 -0.00059 -6.71504 Z10 -3.53532 0.00000 0.00000 -0.01085 -0.01207 -3.54739 X11 8.09717 0.00000 0.00000 0.00000 -0.00066 8.09651 Y11 -2.80311 0.00000 0.00000 -0.00093 -0.00033 -2.80344 Z11 -3.48041 0.00000 0.00000 -0.01205 -0.01316 -3.49357 X12 7.24489 -0.00002 0.00000 0.00053 -0.00018 7.24471 Y12 -0.39505 -0.00001 0.00000 -0.00127 -0.00070 -0.39575 Z12 -3.08230 -0.00004 0.00000 -0.00939 -0.01042 -3.09272 X13 8.49968 0.00000 0.00000 -0.00012 -0.00088 8.49880 Y13 1.21500 0.00000 0.00000 -0.00100 -0.00040 1.21461 Z13 -3.25848 0.00001 0.00000 -0.01173 -0.01272 -3.27121 X14 4.70928 0.00000 0.00000 0.00200 0.00128 4.71056 Y14 0.00859 0.00000 0.00000 -0.00175 -0.00127 0.00732 Z14 -2.39000 -0.00001 0.00000 -0.00338 -0.00438 -2.39438 X15 3.84667 -0.00002 0.00000 0.00308 0.00229 3.84896 Y15 2.54125 0.00001 0.00000 -0.00194 -0.00150 2.53976 Z15 -2.09766 0.00002 0.00000 -0.00018 -0.00109 -2.09876 X16 5.10626 0.00000 0.00000 0.00372 0.00289 5.10915 Y16 4.01001 0.00000 0.00000 -0.00181 -0.00131 4.00870 Z16 -2.79281 0.00000 0.00000 0.00119 0.00031 -2.79249 X17 0.81109 -0.00001 0.00000 0.00716 0.00630 0.81739 Y17 5.82870 -0.00001 0.00000 0.00036 0.00071 5.82941 Z17 -1.53114 0.00000 0.00000 0.00455 0.00376 -1.52737 X18 -0.01111 0.00003 0.00000 0.01360 0.01272 0.00160 Y18 5.84029 0.00001 0.00000 0.00662 0.00701 5.84730 Z18 -3.43607 0.00008 0.00000 0.00221 0.00143 -3.43464 X19 2.77383 -0.00001 0.00000 0.00802 0.00710 2.78093 Y19 7.92819 0.00001 0.00000 -0.00161 -0.00122 7.92697 Z19 -1.31788 0.00000 0.00000 0.01679 0.01604 -1.30184 X20 4.28520 0.00000 0.00000 0.01314 0.01222 4.29741 Y20 7.68812 0.00000 0.00000 0.00050 0.00097 7.68909 Z20 -2.70031 0.00000 0.00000 0.02202 0.02125 -2.67905 X21 3.63762 -0.00001 0.00000 0.00086 -0.00005 3.63757 Y21 7.89086 -0.00001 0.00000 -0.00670 -0.00634 7.88452 Z21 0.56439 -0.00002 0.00000 0.01990 0.01915 0.58354 X22 1.48695 0.00000 0.00000 0.01171 0.01072 1.49767 Y22 10.48243 0.00000 0.00000 0.00051 0.00088 10.48332 Z22 -1.76940 -0.00001 0.00000 0.01849 0.01783 -1.75157 X23 0.82918 0.00000 0.00000 0.01897 0.01796 0.84714 Y23 10.56453 0.00000 0.00000 0.00617 0.00658 10.57111 Z23 -3.73175 0.00002 0.00000 0.01631 0.01566 -3.71609 X24 2.86906 -0.00001 0.00000 0.01213 0.01110 2.88016 Y24 11.99773 -0.00002 0.00000 -0.00126 -0.00086 11.99687 Z24 -1.53523 0.00000 0.00000 0.02751 0.02689 -1.50834 X25 -0.74945 -0.00001 0.00000 0.00551 0.00452 -0.74492 Y25 10.88994 0.00000 0.00000 -0.00231 -0.00205 10.88788 Z25 0.00982 0.00001 0.00000 0.01140 0.01078 0.02060 X26 -1.68716 0.00000 0.00000 0.00871 0.00767 -1.67949 Y26 12.67778 -0.00002 0.00000 -0.00034 -0.00010 12.67769 Z26 -0.42040 0.00001 0.00000 0.01287 0.01231 -0.40810 X27 -0.06028 -0.00001 0.00000 -0.00142 -0.00240 -0.06268 Y27 11.02720 0.00000 0.00000 -0.00821 -0.00799 11.01921 Z27 1.95861 -0.00003 0.00000 0.01424 0.01362 1.97223 X28 -2.67417 0.00000 0.00000 0.00428 0.00335 -2.67082 Y28 8.73320 0.00001 0.00000 -0.00025 -0.00003 8.73316 Z28 -0.15764 -0.00001 0.00000 -0.00127 -0.00194 -0.15958 X29 -4.16635 0.00000 0.00000 -0.00057 -0.00150 -4.16785 Y29 9.05276 0.00000 0.00000 -0.00280 -0.00267 9.05010 Z29 1.23255 -0.00001 0.00000 -0.00586 -0.00651 1.22604 X30 -3.55182 0.00001 0.00000 0.01114 0.01019 -3.54163 Y30 8.69744 0.00001 0.00000 0.00528 0.00553 8.70297 Z30 -2.03423 0.00002 0.00000 -0.00454 -0.00520 -2.03944 X31 -1.33957 0.00000 0.00000 0.00074 -0.00012 -1.33968 Y31 6.22996 0.00001 0.00000 -0.00227 -0.00204 6.22792 Z31 0.32676 0.00001 0.00000 -0.00245 -0.00321 0.32355 X32 -0.54357 -0.00001 0.00000 -0.00591 -0.00675 -0.55032 Y32 6.28919 0.00000 0.00000 -0.00698 -0.00678 6.28241 Z32 2.24059 -0.00003 0.00000 0.00048 -0.00028 2.24031 X33 -5.30515 -0.00003 0.00000 -0.00068 -0.00148 -5.30663 Y33 3.98686 0.00001 0.00000 -0.00096 -0.00083 3.98603 Z33 0.38602 -0.00006 0.00000 -0.01961 -0.02040 0.36562 X34 -6.19026 -0.00001 0.00000 -0.00080 -0.00165 -6.19190 Y34 5.84091 0.00000 0.00000 -0.00089 -0.00079 5.84012 Z34 0.42948 0.00000 0.00000 -0.02437 -0.02510 0.40438 X35 -6.99379 0.00000 0.00000 -0.00081 -0.00155 -6.99534 Y35 1.90402 0.00000 0.00000 -0.00078 -0.00071 1.90331 Z35 0.57858 0.00001 0.00000 -0.01978 -0.02062 0.55796 X36 -9.59746 -0.00002 0.00000 -0.00155 -0.00230 -9.59976 Y36 2.45970 -0.00002 0.00000 -0.00101 -0.00101 2.45869 Z36 0.79355 0.00000 0.00000 -0.02684 -0.02764 0.76591 X37 -10.20658 0.00000 0.00000 -0.00221 -0.00302 -10.20960 Y37 4.41596 -0.00001 0.00000 -0.00152 -0.00153 4.41443 Z37 0.71815 0.00000 0.00000 -0.03561 -0.03635 0.68180 X38 -11.30599 0.00001 0.00000 -0.00127 -0.00197 -11.30796 Y38 0.55024 0.00000 0.00000 -0.00038 -0.00043 0.54981 Z38 1.10726 0.00000 0.00000 -0.02193 -0.02278 1.08448 X39 -10.43050 0.00002 0.00000 -0.00047 -0.00111 -10.43161 Y39 -1.95656 -0.00001 0.00000 0.00052 0.00048 -1.95608 Z39 1.25627 0.00000 0.00000 -0.00884 -0.00977 1.24650 X40 -11.82693 0.00000 0.00000 -0.00044 -0.00104 -11.82797 Y40 -3.42123 0.00000 0.00000 0.00142 0.00134 -3.41989 Z40 1.55549 0.00000 0.00000 -0.00422 -0.00518 1.55032 X41 -7.91589 -0.00001 0.00000 0.00005 -0.00057 -7.91647 Y41 -2.62329 -0.00001 0.00000 0.00065 0.00069 -2.62260 Z41 1.05793 0.00001 0.00000 -0.00153 -0.00250 1.05544 X42 -6.11702 0.00007 0.00000 -0.00011 -0.00078 -6.11780 Y42 -0.63522 -0.00001 0.00000 -0.00046 -0.00036 -0.63558 Z42 0.65226 0.00001 0.00000 -0.00829 -0.00922 0.64305 X43 0.14760 -0.00004 0.00000 -0.00834 -0.00903 0.13856 Y43 0.69423 0.00001 0.00000 0.00215 0.00235 0.69657 Z43 3.03303 -0.00004 0.00000 -0.00142 -0.00235 3.03068 X44 -13.30708 0.00000 0.00000 -0.00173 -0.00244 -13.30952 Y44 0.94345 0.00000 0.00000 -0.00047 -0.00058 0.94287 Z44 1.27322 0.00000 0.00000 -0.02713 -0.02794 1.24528 X45 10.04944 -0.00001 0.00000 -0.00122 -0.00187 10.04758 Y45 -3.15745 0.00000 0.00000 -0.00042 0.00025 -3.15720 Z45 -3.97873 0.00000 0.00000 -0.01715 -0.01829 -3.99702 X46 4.39174 -0.00001 0.00000 -0.00718 -0.00792 4.38383 Y46 2.71846 0.00001 0.00000 -0.00094 -0.00067 2.71780 Z46 3.97947 0.00000 0.00000 0.00384 0.00293 3.98239 X47 2.08610 0.00004 0.00000 -0.00710 -0.00782 2.07828 Y47 2.45412 -0.00003 0.00000 -0.00562 -0.00544 2.44868 Z47 5.25690 0.00002 0.00000 0.00291 0.00201 5.25891 X48 4.83777 0.00000 0.00000 -0.00823 -0.00902 4.82875 Y48 4.58324 -0.00001 0.00000 0.00128 0.00159 4.58483 Z48 3.24838 0.00001 0.00000 0.00907 0.00821 3.25660 X49 0.99958 0.00001 0.00000 -0.00734 -0.00810 0.99148 Y49 4.19136 -0.00002 0.00000 -0.00614 -0.00600 4.18536 Z49 5.36746 0.00001 0.00000 0.00859 0.00775 5.37520 X50 1.69639 0.00008 0.00000 -0.00668 -0.00734 1.68905 Y50 0.76933 -0.00010 0.00000 -0.01283 -0.01273 0.75660 Z50 7.51164 0.00014 0.00000 -0.00255 -0.00350 7.50814 X51 2.79769 -0.00018 0.00000 -0.00780 -0.00841 2.78928 Y51 -0.96474 0.00028 0.00000 -0.01202 -0.01189 -0.97663 Z51 7.42728 0.00000 0.00000 -0.00883 -0.00984 7.41744 X52 2.25439 -0.00008 0.00000 -0.00598 -0.00665 2.24774 Y52 1.81299 -0.00015 0.00000 -0.01929 -0.01923 1.79376 Z52 9.20661 -0.00022 0.00000 0.00018 -0.00074 9.20587 X53 -0.30369 0.00016 0.00000 -0.00606 -0.00670 -0.31038 Y53 0.29576 0.00003 0.00000 -0.01294 -0.01289 0.28286 Z53 7.68171 0.00003 0.00000 -0.00272 -0.00366 7.67805 X54 6.25901 0.00001 0.00000 -0.00524 -0.00593 6.25308 Y54 0.81212 -0.00003 0.00000 0.00185 0.00219 0.81431 Z54 3.55180 -0.00001 0.00000 -0.00030 -0.00128 3.55051 X55 5.68752 0.00000 0.00000 -0.00267 -0.00329 5.68423 Y55 -1.79031 0.00005 0.00000 0.00156 0.00188 -1.78843 Z55 3.52359 0.00001 0.00000 -0.00752 -0.00858 3.51500 X56 8.75500 -0.00002 0.00000 -0.00581 -0.00653 8.74847 Y56 1.57778 -0.00001 0.00000 0.00563 0.00605 1.58382 Z56 3.01747 0.00002 0.00000 0.00291 0.00192 3.01939 X57 7.56912 0.00005 0.00000 -0.00075 -0.00132 7.56780 Y57 -3.54785 0.00001 0.00000 0.00453 0.00492 -3.54293 Z57 3.07340 0.00000 0.00000 -0.01136 -0.01249 3.06092 X58 3.75449 0.00003 0.00000 -0.00227 -0.00287 3.75162 Y58 -2.41416 0.00003 0.00000 -0.00069 -0.00043 -2.41459 Z58 3.76524 -0.00001 0.00000 -0.01057 -0.01164 3.75360 X59 10.63421 0.00000 0.00000 -0.00403 -0.00470 10.62951 Y59 -0.19184 -0.00003 0.00000 0.00847 0.00895 -0.18289 Z59 2.63518 0.00001 0.00000 -0.00132 -0.00237 2.63281 X60 9.19418 -0.00001 0.00000 -0.00770 -0.00847 9.18571 Y60 3.57868 -0.00002 0.00000 0.00619 0.00663 3.58530 Z60 2.95287 0.00001 0.00000 0.00883 0.00790 2.96077 X61 10.04379 -0.00003 0.00000 -0.00154 -0.00214 10.04165 Y61 -2.75953 0.00003 0.00000 0.00786 0.00833 -2.75121 Z61 2.66397 0.00000 0.00000 -0.00854 -0.00966 2.65431 X62 7.10375 0.00002 0.00000 0.00127 0.00074 7.10449 Y62 -5.54018 0.00005 0.00000 0.00435 0.00473 -5.53545 Z62 3.00899 -0.00001 0.00000 -0.01728 -0.01846 2.99053 X63 12.55515 -0.00003 0.00000 -0.00453 -0.00522 12.54993 Y63 0.41576 -0.00001 0.00000 0.01127 0.01181 0.42757 Z63 2.27355 0.00000 0.00000 0.00113 0.00008 2.27363 X64 11.51159 0.00000 0.00000 -0.00016 -0.00073 11.51086 Y64 -4.14686 0.00000 0.00000 0.01018 0.01069 -4.13617 Z64 2.32583 0.00000 0.00000 -0.01202 -0.01320 2.31263 X65 -7.03860 0.00001 0.00000 0.00130 0.00075 -7.03784 Y65 -5.37434 0.00000 0.00000 0.00220 0.00226 -5.37208 Z65 1.30052 0.00000 0.00000 0.01218 0.01112 1.31163 X66 2.10751 0.00000 0.00000 0.00324 0.00271 2.11021 Y66 -6.81576 -0.00001 0.00000 -0.00232 -0.00191 -6.81767 Z66 -2.34980 0.00000 0.00000 0.00146 0.00028 -2.34952 X67 -5.18754 0.00000 0.00000 0.00233 0.00181 -5.18572 Y67 -5.60835 0.00001 0.00000 0.01343 0.01347 -5.59488 Z67 3.53746 0.00000 0.00000 0.01255 0.01147 3.54894 X68 -4.50693 0.00000 0.00000 0.00092 0.00046 -4.50648 Y68 -7.55597 0.00001 0.00000 0.01369 0.01374 -7.54223 Z68 3.68393 0.00000 0.00000 0.02297 0.02183 3.70576 X69 -3.56040 -0.00001 0.00000 0.00312 0.00257 -3.55783 Y69 -4.37027 -0.00002 0.00000 0.01081 0.01090 -4.35937 Z69 3.30132 0.00000 0.00000 0.00467 0.00361 3.30494 X70 -6.13840 0.00000 0.00000 0.00376 0.00324 -6.13516 Y70 -5.12445 0.00000 0.00000 0.02399 0.02394 -5.10050 Z70 5.30945 -0.00001 0.00000 0.01047 0.00942 5.31886 X71 -5.75269 0.00001 0.00000 0.00102 0.00048 -5.75221 Y71 -6.21641 -0.00001 0.00000 -0.00909 -0.00892 -6.22533 Z71 -1.16616 0.00001 0.00000 0.01586 0.01477 -1.15140 X72 -4.11818 -0.00001 0.00000 0.00058 0.00000 -4.11818 Y72 -5.04452 0.00001 0.00000 -0.01031 -0.01010 -5.05462 Z72 -1.58239 0.00000 0.00000 0.01031 0.00924 -1.57315 X73 -5.11883 -0.00002 0.00000 0.00144 0.00095 -5.11787 Y73 -8.17840 0.00001 0.00000 -0.00820 -0.00803 -8.18643 Z73 -0.99860 0.00000 0.00000 0.02470 0.02354 -0.97506 X74 -7.08018 0.00000 0.00000 0.00079 0.00023 -7.07994 Y74 -6.10335 -0.00001 0.00000 -0.01675 -0.01658 -6.11993 Z74 -2.74878 0.00000 0.00000 0.01549 0.01441 -2.73437 X75 0.88545 0.00000 0.00000 0.00953 0.00901 0.89446 Y75 -6.83918 0.00000 0.00000 -0.00324 -0.00294 -6.84212 Z75 0.29253 0.00000 0.00000 0.00443 0.00326 0.29580 X76 2.34295 -0.00001 0.00000 0.01305 0.01255 2.35550 Y76 -6.98272 -0.00002 0.00000 -0.00318 -0.00289 -6.98561 Z76 1.75445 -0.00002 0.00000 0.00085 -0.00034 1.75411 X77 -0.23099 0.00000 0.00000 0.00936 0.00880 -0.22219 Y77 -5.14698 0.00000 0.00000 -0.00386 -0.00360 -5.15058 Z77 0.62990 0.00000 0.00000 0.00746 0.00635 0.63625 X78 -0.36363 0.00002 0.00000 0.01103 0.01056 -0.35306 Y78 -8.47698 0.00001 0.00000 -0.00403 -0.00377 -8.48075 Z78 0.47293 0.00001 0.00000 0.00724 0.00603 0.47896 X79 0.08137 0.00000 0.00000 -0.00205 -0.00260 0.07877 Y79 -6.65577 -0.00001 0.00000 -0.00166 -0.00125 -6.65702 Z79 -4.43259 0.00000 0.00000 0.00666 0.00551 -4.42708 X80 -0.97255 0.00001 0.00000 -0.00139 -0.00199 -0.97454 Y80 -4.89109 0.00002 0.00000 -0.00146 -0.00108 -4.89217 Z80 -4.31914 0.00002 0.00000 0.01011 0.00902 -4.31013 X81 0.96782 -0.00001 0.00000 -0.00691 -0.00748 0.96034 Y81 -6.77706 0.00000 0.00000 -0.00125 -0.00075 -6.77782 Z81 -6.29710 0.00001 0.00000 0.00435 0.00318 -6.29392 X82 -1.25330 0.00000 0.00000 -0.00172 -0.00224 -1.25554 Y82 -8.22405 0.00000 0.00000 -0.00157 -0.00119 -8.22525 Z82 -4.24818 0.00000 0.00000 0.00976 0.00856 -4.23962 X83 -9.24888 0.00000 0.00000 0.00206 0.00157 -9.24731 Y83 -7.18283 -0.00001 0.00000 0.00403 0.00401 -7.17883 Z83 1.80498 0.00001 0.00000 0.02206 0.02097 1.82595 X84 -10.24071 0.00000 0.00000 0.00175 0.00126 -10.23945 Y84 -6.72984 0.00001 0.00000 0.01371 0.01361 -6.71623 Z84 3.56146 -0.00001 0.00000 0.01943 0.01836 3.57982 X85 -10.61912 0.00001 0.00000 0.00216 0.00165 -10.61746 Y85 -7.18353 0.00000 0.00000 -0.00537 -0.00538 -7.18890 Z85 0.25692 0.00001 0.00000 0.02198 0.02090 0.27782 X86 -8.51060 0.00000 0.00000 0.00283 0.00239 -8.50821 Y86 -9.10441 0.00001 0.00000 0.00531 0.00531 -9.09910 Z86 1.98284 0.00000 0.00000 0.03302 0.03187 2.01471 X87 3.50878 0.00001 0.00000 0.00275 0.00227 3.51105 Y87 -9.33433 0.00000 0.00000 -0.00203 -0.00158 -9.33591 Z87 -2.67472 0.00000 0.00000 -0.00280 -0.00407 -2.67879 X88 2.15834 0.00000 0.00000 0.00361 0.00318 2.16152 Y88 -10.88171 0.00000 0.00000 -0.00235 -0.00194 -10.88365 Z88 -2.45161 0.00000 0.00000 0.00026 -0.00104 -2.45265 X89 4.36036 0.00000 0.00000 -0.00212 -0.00260 4.35775 Y89 -9.51979 0.00000 0.00000 -0.00136 -0.00083 -9.52062 Z89 -4.54884 0.00001 0.00000 -0.00507 -0.00636 -4.55519 X90 4.98813 0.00000 0.00000 0.00652 0.00607 4.99420 Y90 -9.58174 0.00000 0.00000 -0.00221 -0.00176 -9.58350 Z90 -1.25140 -0.00001 0.00000 -0.00675 -0.00804 -1.25944 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.036350 0.001800 NO RMS Displacement 0.009163 0.001200 NO Predicted change in Energy=-4.612672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.439679 0.491466 -0.100468 2 17 0 1.323022 1.487151 3.680838 3 8 0 -0.317386 -0.883485 0.871532 4 8 0 1.984644 -0.611060 -0.177018 5 7 0 -0.908388 1.692926 0.615692 6 7 0 1.505546 2.080494 -0.091225 7 6 0 -1.587421 -1.090175 1.139812 8 6 0 -2.052375 -2.420687 1.352240 9 6 0 -3.386011 -2.580038 1.683365 10 1 0 -3.771802 -3.578591 1.842191 11 6 0 -4.283659 -1.510977 1.825368 12 6 0 -3.838477 -0.233389 1.622684 13 1 0 -4.506520 0.614935 1.720574 14 6 0 -2.497433 -0.011262 1.258485 15 6 0 -2.047553 1.332007 1.111919 16 1 0 -2.719261 2.103748 1.481975 17 6 0 -0.450903 3.082443 0.825385 18 1 0 -0.022230 3.087575 1.835984 19 6 0 -1.494989 4.188121 0.710004 20 1 0 -2.298997 4.053728 1.435592 21 1 0 -1.945256 4.169820 -0.289163 22 6 0 -0.823197 5.542611 0.958592 23 1 0 -0.482240 5.584116 1.999462 24 1 0 -1.558279 6.340801 0.832799 25 6 0 0.365228 5.768402 0.025711 26 1 0 0.854505 6.716445 0.260044 27 1 0 0.006906 5.842723 -1.007654 28 6 0 1.389611 4.632534 0.116842 29 1 0 2.183134 4.808743 -0.612965 30 1 0 1.847571 4.612451 1.112860 31 6 0 0.692406 3.305078 -0.149327 32 1 0 0.277542 3.338346 -1.164667 33 6 0 2.797418 2.129057 -0.172888 34 1 0 3.261171 3.112565 -0.185774 35 6 0 3.696680 1.031936 -0.279015 36 6 0 5.073753 1.333188 -0.383091 37 1 0 5.391308 2.369366 -0.331054 38 6 0 5.983082 0.328530 -0.555400 39 6 0 5.526037 -0.999184 -0.650936 40 1 0 6.269179 -1.769175 -0.814427 41 6 0 4.196518 -1.358963 -0.556023 42 6 0 3.238972 -0.313508 -0.333950 43 8 0 -0.071410 0.383444 -1.602756 44 1 0 7.041484 0.542187 -0.636021 45 1 0 -5.315977 -1.704860 2.087518 46 6 0 -2.321584 1.445332 -2.106251 47 6 0 -1.098883 1.313126 -2.779019 48 1 0 -2.562950 2.429709 -1.716610 49 1 0 -0.528066 2.235287 -2.833012 50 6 0 -0.885068 0.426321 -3.974304 51 1 0 -1.462960 -0.493957 -3.933867 52 1 0 -1.180735 0.979432 -4.870076 53 1 0 0.174453 0.181329 -4.062663 54 6 0 -3.306517 0.431841 -1.887052 55 6 0 -2.998864 -0.944088 -1.876114 56 6 0 -4.629800 0.830862 -1.607338 57 6 0 -3.991786 -1.878850 -1.644685 58 1 0 -1.974204 -1.269675 -2.001437 59 6 0 -5.621246 -0.110130 -1.411664 60 1 0 -4.866409 1.888647 -1.570279 61 6 0 -5.303536 -1.467605 -1.430751 62 1 0 -3.741604 -2.932266 -1.613406 63 1 0 -6.639602 0.206772 -1.222568 64 1 0 -6.077971 -2.205385 -1.256912 65 6 0 3.739043 -2.815265 -0.702216 66 6 0 -1.103803 -3.615964 1.215898 67 6 0 2.763012 -2.930370 -1.889777 68 1 0 2.408825 -3.962039 -1.980374 69 1 0 1.898028 -2.281573 -1.759067 70 1 0 3.266907 -2.660369 -2.823204 71 6 0 3.057087 -3.278362 0.596242 72 1 0 2.188743 -2.664468 0.820788 73 1 0 2.726731 -4.317125 0.495345 74 1 0 3.756948 -3.224516 1.436338 75 6 0 -0.456286 -3.616882 -0.182081 76 1 0 -1.226787 -3.691641 -0.956547 77 1 0 0.130791 -2.717778 -0.354795 78 1 0 0.208360 -4.480171 -0.282551 79 6 0 -0.032469 -3.532754 2.319003 80 1 0 0.520555 -2.595776 2.264702 81 1 0 -0.501564 -3.605220 3.305076 82 1 0 0.677925 -4.358550 2.216629 83 6 0 4.913666 -3.763935 -0.976971 84 1 0 5.440214 -3.510700 -1.901944 85 1 0 5.636326 -3.770975 -0.155638 86 1 0 4.527785 -4.781324 -1.084473 87 6 0 -1.839124 -4.953213 1.379471 88 1 0 -1.120664 -5.768000 1.256723 89 1 0 -2.289615 -5.059443 2.370442 90 1 0 -2.621114 -5.083243 0.625234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0896016 0.0720076 0.0536065 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6997.5977784203 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 6997.4846506122 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000190 -0.000158 0.000097 Ang= 0.03 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79413075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 5137. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 5097 2779. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 5137. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 5135 4991. Error on total polarization charges = 0.02286 SCF Done: E(RwB97XD) = -3383.94051584 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 0.000005915 -0.000042511 0.000089722 2 17 0.000017572 -0.000030805 0.000067166 3 8 -0.000036692 0.000044843 -0.000059039 4 8 0.000002399 0.000021857 -0.000001176 5 7 -0.000006899 0.000024174 -0.000035136 6 7 -0.000003060 0.000021230 0.000045392 7 6 0.000025496 -0.000009241 -0.000010781 8 6 -0.000002275 0.000003335 0.000003238 9 6 -0.000001083 0.000004122 0.000004440 10 1 -0.000001197 0.000001820 0.000001252 11 6 -0.000001179 -0.000006107 -0.000001240 12 6 -0.000017043 -0.000000164 -0.000018805 13 1 -0.000001907 0.000001576 0.000002699 14 6 0.000004980 -0.000008368 0.000001779 15 6 -0.000000160 0.000005666 -0.000012601 16 1 -0.000000177 -0.000002522 0.000000697 17 6 -0.000008387 0.000011064 -0.000008285 18 1 0.000006233 0.000004281 -0.000038127 19 6 -0.000005047 -0.000012660 0.000003759 20 1 -0.000009477 -0.000003842 0.000009848 21 1 -0.000013487 -0.000001480 -0.000020202 22 6 -0.000004707 0.000003925 -0.000010731 23 1 0.000005424 -0.000001050 0.000016865 24 1 -0.000019577 -0.000017560 -0.000003312 25 6 -0.000013249 -0.000009436 0.000003650 26 1 -0.000003921 -0.000006638 0.000000234 27 1 -0.000012537 -0.000002582 -0.000025413 28 6 -0.000003274 0.000013596 -0.000012668 29 1 0.000004784 0.000001812 -0.000013555 30 1 0.000011864 -0.000000484 0.000020816 31 6 0.000007026 -0.000001707 -0.000000534 32 1 -0.000013660 0.000004358 -0.000020621 33 6 0.000020454 -0.000003334 -0.000011827 34 1 -0.000002361 0.000000504 -0.000003314 35 6 0.000006420 -0.000029618 0.000000897 36 6 0.000001108 -0.000007998 -0.000000678 37 1 0.000005747 -0.000022681 -0.000001956 38 6 0.000009760 -0.000031606 0.000003243 39 6 0.000001630 0.000011585 0.000001845 40 1 0.000004222 -0.000001523 0.000001797 41 6 -0.000003658 -0.000000659 0.000007437 42 6 -0.000007420 0.000006572 -0.000008195 43 8 0.000010533 0.000019845 -0.000010110 44 1 0.000006152 -0.000008588 -0.000000153 45 1 -0.000008484 0.000001036 0.000001806 46 6 0.000014753 -0.000005265 -0.000003329 47 6 -0.000018678 -0.000011238 0.000014920 48 1 0.000000107 -0.000005036 0.000006265 49 1 0.000004079 -0.000011217 -0.000000247 50 6 0.000033530 0.000053100 -0.000017460 51 1 0.000016243 -0.000022309 -0.000012042 52 1 0.000010684 0.000005900 0.000001437 53 1 -0.000046972 -0.000003427 0.000002228 54 6 -0.000007809 -0.000002020 0.000001395 55 6 0.000007615 0.000015312 0.000010923 56 6 0.000005074 0.000006845 0.000007942 57 6 0.000006576 0.000000417 0.000003580 58 1 0.000005528 0.000006175 -0.000000893 59 6 -0.000002413 -0.000006402 0.000000788 60 1 -0.000003517 -0.000014423 -0.000000983 61 6 0.000003860 0.000021529 -0.000001784 62 1 0.000007803 0.000022864 0.000000475 63 1 -0.000003481 -0.000002449 -0.000001661 64 1 0.000002185 0.000005124 -0.000001216 65 6 0.000002385 -0.000000957 0.000002370 66 6 -0.000003022 -0.000000126 0.000000777 67 6 0.000003941 -0.000002956 0.000003594 68 1 -0.000003364 0.000024146 0.000000195 69 1 -0.000013991 -0.000023034 0.000008799 70 1 0.000009734 -0.000005347 -0.000025689 71 6 0.000001685 -0.000008286 0.000016506 72 1 -0.000006106 -0.000002036 0.000003830 73 1 0.000000405 0.000016899 0.000002497 74 1 0.000000628 -0.000003259 0.000008878 75 6 0.000005025 0.000001990 -0.000005669 76 1 -0.000012904 -0.000006608 -0.000010250 77 1 0.000006030 0.000003755 -0.000001005 78 1 0.000001857 0.000002717 0.000002073 79 6 0.000008215 0.000001638 0.000003922 80 1 0.000004403 -0.000017061 -0.000004001 81 1 -0.000004126 -0.000001113 0.000009384 82 1 0.000002957 0.000000422 0.000001381 83 6 -0.000002020 -0.000013715 0.000006953 84 1 0.000004521 0.000004582 -0.000023754 85 1 0.000010124 0.000001404 0.000020206 86 1 -0.000005368 0.000029100 -0.000000962 87 6 0.000004201 -0.000001704 0.000003026 88 1 0.000003590 0.000001141 0.000001947 89 1 -0.000004980 -0.000000130 0.000009375 90 1 -0.000005786 0.000001024 -0.000004847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089722 RMS 0.000014642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20861 0.00014 0.00018 0.00022 0.00039 Eigenvalues --- 0.00048 0.00055 0.00074 0.00079 0.00106 Eigenvalues --- 0.00116 0.00120 0.00140 0.00163 0.00166 Eigenvalues --- 0.00177 0.00184 0.00221 0.00261 0.00274 Eigenvalues --- 0.00291 0.00313 0.00333 0.00345 0.00371 Eigenvalues --- 0.00434 0.00440 0.00480 0.00506 0.00559 Eigenvalues --- 0.00572 0.00586 0.00636 0.00669 0.00775 Eigenvalues --- 0.00801 0.00866 0.00918 0.00977 0.01109 Eigenvalues --- 0.01189 0.01253 0.01280 0.01301 0.01327 Eigenvalues --- 0.01419 0.01489 0.01577 0.01684 0.01695 Eigenvalues --- 0.01832 0.01885 0.01962 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02595 0.02858 Eigenvalues --- 0.03071 0.03297 0.03357 0.03529 0.03630 Eigenvalues --- 0.03723 0.03870 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04942 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05518 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06298 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08316 0.08519 Eigenvalues --- 0.08789 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09926 0.10215 0.10453 0.10667 0.10768 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11075 0.11155 0.11238 0.11361 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13424 0.13963 0.14586 Eigenvalues --- 0.14888 0.15365 0.15955 0.16449 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19582 0.19928 Eigenvalues --- 0.19949 0.20091 0.20503 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24533 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28964 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37392 0.39414 0.40769 0.41312 0.41814 Eigenvalues --- 0.42231 0.42439 0.44044 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49443 0.51546 0.52268 Eigenvalues --- 0.54222 0.59162 0.60368 0.61310 0.62006 Eigenvalues --- 0.62764 0.63276 0.66211 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70732 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74058 0.75687 Eigenvalues --- 0.76301 0.76924 0.77205 0.79051 0.79935 Eigenvalues --- 0.80254 0.80686 0.80888 0.81128 0.81416 Eigenvalues --- 0.81472 0.82444 0.82930 0.83169 0.83820 Eigenvalues --- 0.83901 0.84605 0.85288 0.85646 0.86803 Eigenvalues --- 0.87227 0.87392 0.87458 0.87614 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14955 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29902 1.35354 1.36658 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46794 -0.39873 0.39374 -0.32973 Y43 Z46 Z48 Y46 Z4 1 0.24500 -0.10182 0.08852 -0.08675 0.07799 RFO step: Lambda0=6.329163582D-11 Lambda=-3.65550306D-06. Linear search not attempted -- option 19 set. TrRot= -0.000101 -0.000650 0.000542 1.066427 0.000107 -1.066379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83666 0.00001 0.00000 0.00058 0.00045 -0.83621 Y1 0.91404 -0.00004 0.00000 0.00071 0.00004 0.91408 Z1 0.19597 0.00009 0.00000 0.00193 0.00243 0.19840 X2 -2.53624 0.00002 0.00000 -0.00831 -0.00890 -2.54514 Y2 2.83283 -0.00003 0.00000 -0.04127 -0.04269 2.79014 Z2 -6.93260 0.00007 0.00000 0.03137 0.03178 -6.90082 X3 0.60108 -0.00004 0.00000 -0.00032 -0.00043 0.60065 Y3 -1.66554 0.00004 0.00000 0.00033 -0.00044 -1.66599 Z3 -1.66154 -0.00006 0.00000 0.00165 0.00231 -1.65923 X4 -3.74566 0.00000 0.00000 0.00033 0.00030 -3.74536 Y4 -1.18446 0.00002 0.00000 0.00120 0.00040 -1.18407 Z4 0.33595 0.00000 0.00000 0.00090 0.00174 0.33769 X5 1.69577 -0.00001 0.00000 0.00049 0.00018 1.69595 Y5 3.20537 0.00002 0.00000 0.00045 -0.00022 3.20514 Z5 -1.15038 -0.00004 0.00000 0.00124 0.00139 -1.14899 X6 -2.86540 0.00000 0.00000 0.00078 0.00051 -2.86490 Y6 3.90710 0.00002 0.00000 0.00097 0.00021 3.90731 Z6 0.20354 0.00005 0.00000 0.00243 0.00275 0.20629 X7 3.00144 0.00003 0.00000 -0.00073 -0.00084 3.00060 Y7 -2.04124 -0.00001 0.00000 0.00013 -0.00058 -2.04183 Z7 -2.17805 -0.00001 0.00000 0.00015 0.00073 -2.17732 X8 3.89103 0.00000 0.00000 -0.00134 -0.00136 3.88967 Y8 -4.54865 0.00000 0.00000 0.00007 -0.00064 -4.54929 Z8 -2.59806 0.00000 0.00000 -0.00108 -0.00031 -2.59837 X9 6.41080 0.00000 0.00000 -0.00166 -0.00170 6.40910 Y9 -4.83355 0.00000 0.00000 -0.00014 -0.00078 -4.83434 Z9 -3.23310 0.00000 0.00000 -0.00220 -0.00154 -3.23464 X10 7.14806 0.00000 0.00000 -0.00212 -0.00208 7.14598 Y10 -6.71504 0.00000 0.00000 -0.00017 -0.00081 -6.71585 Z10 -3.54739 0.00000 0.00000 -0.00308 -0.00228 -3.54966 X11 8.09651 0.00000 0.00000 -0.00153 -0.00168 8.09483 Y11 -2.80344 -0.00001 0.00000 -0.00031 -0.00090 -2.80434 Z11 -3.49357 0.00000 0.00000 -0.00265 -0.00226 -3.49583 X12 7.24471 -0.00002 0.00000 -0.00106 -0.00131 7.24340 Y12 -0.39575 0.00000 0.00000 -0.00026 -0.00085 -0.39660 Z12 -3.09272 -0.00002 0.00000 -0.00197 -0.00177 -3.09449 X13 8.49880 0.00000 0.00000 -0.00097 -0.00130 8.49750 Y13 1.21461 0.00000 0.00000 -0.00037 -0.00092 1.21369 Z13 -3.27121 0.00000 0.00000 -0.00238 -0.00239 -3.27360 X14 4.71056 0.00000 0.00000 -0.00057 -0.00080 4.70976 Y14 0.00732 -0.00001 0.00000 -0.00004 -0.00069 0.00663 Z14 -2.39438 0.00000 0.00000 -0.00038 -0.00008 -2.39446 X15 3.84896 0.00000 0.00000 -0.00010 -0.00043 3.84853 Y15 2.53976 0.00001 0.00000 0.00007 -0.00059 2.53917 Z15 -2.09876 -0.00001 0.00000 0.00020 0.00030 -2.09845 X16 5.10915 0.00000 0.00000 -0.00023 -0.00066 5.10849 Y16 4.00870 0.00000 0.00000 -0.00013 -0.00079 4.00790 Z16 -2.79249 0.00000 0.00000 -0.00047 -0.00057 -2.79307 X17 0.81739 -0.00001 0.00000 0.00087 0.00041 0.81780 Y17 5.82941 0.00001 0.00000 0.00059 -0.00016 5.82925 Z17 -1.52737 -0.00001 0.00000 0.00142 0.00138 -1.52600 X18 0.00160 0.00001 0.00000 0.00179 0.00123 0.00284 Y18 5.84730 0.00000 0.00000 0.00132 0.00034 5.84764 Z18 -3.43464 -0.00004 0.00000 0.00096 0.00095 -3.43369 X19 2.78093 -0.00001 0.00000 0.00109 0.00054 2.78147 Y19 7.92697 -0.00001 0.00000 0.00014 -0.00050 7.92647 Z19 -1.30184 0.00000 0.00000 0.00338 0.00303 -1.29881 X20 4.29741 -0.00001 0.00000 0.00215 0.00154 4.29895 Y20 7.68909 0.00000 0.00000 0.00030 -0.00040 7.68870 Z20 -2.67905 0.00001 0.00000 0.00457 0.00417 -2.67488 X21 3.63757 -0.00001 0.00000 -0.00043 -0.00088 3.63669 Y21 7.88452 0.00000 0.00000 -0.00074 -0.00117 7.88336 Z21 0.58354 -0.00002 0.00000 0.00398 0.00359 0.58713 X22 1.49767 0.00000 0.00000 0.00197 0.00128 1.49894 Y22 10.48332 0.00000 0.00000 0.00059 -0.00015 10.48316 Z22 -1.75157 -0.00001 0.00000 0.00347 0.00295 -1.74861 X23 0.84714 0.00001 0.00000 0.00352 0.00272 0.84986 Y23 10.57111 0.00000 0.00000 0.00156 0.00060 10.57171 Z23 -3.71609 0.00002 0.00000 0.00307 0.00258 -3.71351 X24 2.88016 -0.00002 0.00000 0.00211 0.00136 2.88152 Y24 11.99687 -0.00002 0.00000 0.00011 -0.00055 11.99632 Z24 -1.50834 0.00000 0.00000 0.00513 0.00440 -1.50394 X25 -0.74492 -0.00001 0.00000 0.00077 0.00015 -0.74477 Y25 10.88788 -0.00001 0.00000 0.00060 -0.00008 10.88780 Z25 0.02060 0.00000 0.00000 0.00196 0.00152 0.02211 X26 -1.67949 0.00000 0.00000 0.00112 0.00039 -1.67910 Y26 12.67769 -0.00001 0.00000 0.00062 -0.00014 12.67754 Z26 -0.40810 0.00000 0.00000 0.00141 0.00085 -0.40724 X27 -0.06268 -0.00001 0.00000 -0.00058 -0.00111 -0.06379 Y27 11.01921 0.00000 0.00000 0.00051 0.00004 11.01926 Z27 1.97223 -0.00003 0.00000 0.00234 0.00186 1.97408 X28 -2.67082 0.00000 0.00000 0.00090 0.00037 -2.67045 Y28 8.73316 0.00001 0.00000 0.00075 -0.00004 8.73312 Z28 -0.15958 -0.00001 0.00000 0.00077 0.00063 -0.15895 X29 -4.16785 0.00000 0.00000 0.00011 -0.00036 -4.16821 Y29 9.05010 0.00000 0.00000 0.00071 -0.00002 9.05008 Z29 1.22604 -0.00001 0.00000 -0.00011 -0.00021 1.22584 X30 -3.54163 0.00001 0.00000 0.00199 0.00137 -3.54027 Y30 8.70297 0.00000 0.00000 0.00083 -0.00018 8.70279 Z30 -2.03944 0.00002 0.00000 0.00036 0.00027 -2.03917 X31 -1.33968 0.00001 0.00000 0.00075 0.00037 -1.33932 Y31 6.22792 0.00000 0.00000 0.00081 0.00013 6.22805 Z31 0.32355 0.00000 0.00000 0.00133 0.00136 0.32491 X32 -0.55032 -0.00001 0.00000 0.00098 0.00069 -0.54963 Y32 6.28241 0.00000 0.00000 0.00143 0.00096 6.28337 Z32 2.24031 -0.00002 0.00000 0.00114 0.00112 2.24144 X33 -5.30663 0.00002 0.00000 0.00067 0.00040 -5.30623 Y33 3.98603 0.00000 0.00000 0.00118 0.00031 3.98634 Z33 0.36562 -0.00001 0.00000 -0.00131 -0.00087 0.36475 X34 -6.19190 0.00000 0.00000 0.00063 0.00027 -6.19164 Y34 5.84012 0.00000 0.00000 0.00120 0.00029 5.84042 Z34 0.40438 0.00000 0.00000 -0.00323 -0.00292 0.40146 X35 -6.99534 0.00001 0.00000 0.00020 0.00003 -6.99530 Y35 1.90331 -0.00003 0.00000 0.00121 0.00028 1.90359 Z35 0.55796 0.00000 0.00000 -0.00377 -0.00304 0.55492 X36 -9.59976 0.00000 0.00000 -0.00011 -0.00029 -9.60005 Y36 2.45869 -0.00001 0.00000 0.00127 0.00023 2.45892 Z36 0.76591 0.00000 0.00000 -0.00849 -0.00768 0.75823 X37 -10.20960 0.00001 0.00000 0.00002 -0.00026 -10.20986 Y37 4.41443 -0.00002 0.00000 0.00118 0.00010 4.41453 Z37 0.68180 0.00000 0.00000 -0.01039 -0.00974 0.67207 X38 -11.30796 0.00001 0.00000 -0.00073 -0.00081 -11.30877 Y38 0.54981 -0.00003 0.00000 0.00144 0.00034 0.55015 Z38 1.08448 0.00000 0.00000 -0.01071 -0.00964 1.07485 X39 -10.43161 0.00000 0.00000 -0.00100 -0.00094 -10.43255 Y39 -1.95608 0.00001 0.00000 0.00166 0.00062 -1.95545 Z39 1.24650 0.00000 0.00000 -0.00790 -0.00663 1.23987 X40 -11.82797 0.00000 0.00000 -0.00144 -0.00130 -11.82926 Y40 -3.41989 0.00000 0.00000 0.00181 0.00074 -3.41915 Z40 1.55032 0.00000 0.00000 -0.00939 -0.00791 1.54240 X41 -7.91647 0.00000 0.00000 -0.00066 -0.00058 -7.91705 Y41 -2.62260 0.00000 0.00000 0.00163 0.00069 -2.62190 Z41 1.05544 0.00001 0.00000 -0.00352 -0.00232 1.05311 X42 -6.11780 -0.00001 0.00000 -0.00007 -0.00010 -6.11790 Y42 -0.63558 0.00001 0.00000 0.00132 0.00043 -0.63515 Z42 0.64305 -0.00001 0.00000 -0.00203 -0.00111 0.64193 X43 0.13856 0.00001 0.00000 0.00131 0.00133 0.13989 Y43 0.69657 0.00002 0.00000 0.00045 0.00009 0.69667 Z43 3.03068 -0.00001 0.00000 0.00167 0.00213 3.03281 X44 -13.30952 0.00001 0.00000 -0.00103 -0.00111 -13.31063 Y44 0.94287 -0.00001 0.00000 0.00148 0.00031 0.94318 Z44 1.24528 0.00000 0.00000 -0.01452 -0.01337 1.23191 X45 10.04758 -0.00001 0.00000 -0.00187 -0.00203 10.04555 Y45 -3.15720 0.00000 0.00000 -0.00048 -0.00103 -3.15822 Z45 -3.99702 0.00000 0.00000 -0.00377 -0.00345 -4.00047 X46 4.38383 0.00001 0.00000 0.00107 0.00105 4.38488 Y46 2.71780 -0.00001 0.00000 0.00117 0.00111 2.71890 Z46 3.98239 0.00000 0.00000 0.00148 0.00154 3.98393 X47 2.07828 -0.00002 0.00000 0.00129 0.00134 2.07962 Y47 2.44868 -0.00001 0.00000 -0.00048 -0.00054 2.44814 Z47 5.25891 0.00001 0.00000 0.00159 0.00180 5.26071 X48 4.82875 0.00000 0.00000 0.00012 -0.00003 4.82872 Y48 4.58483 -0.00001 0.00000 0.00183 0.00172 4.58655 Z48 3.25660 0.00001 0.00000 0.00266 0.00252 3.25912 X49 0.99148 0.00000 0.00000 0.00097 0.00095 0.99243 Y49 4.18536 -0.00001 0.00000 -0.00078 -0.00088 4.18448 Z49 5.37520 0.00000 0.00000 0.00300 0.00310 5.37830 X50 1.68905 0.00003 0.00000 0.00232 0.00257 1.69162 Y50 0.75660 0.00005 0.00000 -0.00181 -0.00168 0.75492 Z50 7.50814 -0.00002 0.00000 0.00062 0.00100 7.50914 X51 2.78928 0.00002 0.00000 -0.00267 -0.00234 2.78694 Y51 -0.97663 -0.00002 0.00000 -0.00500 -0.00482 -0.98144 Z51 7.41744 -0.00001 0.00000 -0.00428 -0.00379 7.41365 X52 2.24774 0.00001 0.00000 0.00962 0.00991 2.25765 Y52 1.79376 0.00001 0.00000 -0.00529 -0.00496 1.78879 Z52 9.20587 0.00000 0.00000 0.00054 0.00080 9.20667 X53 -0.31038 -0.00005 0.00000 0.00116 0.00145 -0.30894 Y53 0.28286 0.00000 0.00000 0.00360 0.00366 0.28652 Z53 7.67805 0.00000 0.00000 0.00491 0.00545 7.68349 X54 6.25308 -0.00001 0.00000 0.00219 0.00224 6.25532 Y54 0.81431 0.00000 0.00000 0.00257 0.00255 0.81686 Z54 3.55051 0.00000 0.00000 0.00022 0.00036 3.55088 X55 5.68423 0.00001 0.00000 0.00399 0.00416 5.68839 Y55 -1.78843 0.00002 0.00000 0.00227 0.00222 -1.78621 Z55 3.51500 0.00001 0.00000 -0.00136 -0.00095 3.51405 X56 8.74847 0.00001 0.00000 0.00165 0.00163 8.75009 Y56 1.58382 0.00001 0.00000 0.00454 0.00459 1.58842 Z56 3.01939 0.00001 0.00000 0.00055 0.00049 3.01989 X57 7.56780 0.00001 0.00000 0.00514 0.00537 7.57317 Y57 -3.54293 0.00000 0.00000 0.00383 0.00383 -3.53910 Z57 3.06092 0.00000 0.00000 -0.00270 -0.00222 3.05870 X58 3.75162 0.00001 0.00000 0.00442 0.00463 3.75625 Y58 -2.41459 0.00001 0.00000 0.00086 0.00074 -2.41385 Z58 3.75360 0.00000 0.00000 -0.00184 -0.00126 3.75233 X59 10.62951 0.00000 0.00000 0.00278 0.00283 10.63233 Y59 -0.18289 -0.00001 0.00000 0.00607 0.00617 -0.17672 Z59 2.63281 0.00000 0.00000 -0.00091 -0.00090 2.63190 X60 9.18571 0.00000 0.00000 0.00032 0.00020 9.18591 Y60 3.58530 -0.00001 0.00000 0.00483 0.00490 3.59020 Z60 2.96077 0.00000 0.00000 0.00191 0.00164 2.96242 X61 10.04165 0.00000 0.00000 0.00453 0.00469 10.04634 Y61 -2.75121 0.00002 0.00000 0.00570 0.00578 -2.74543 Z61 2.65431 0.00000 0.00000 -0.00256 -0.00228 2.65203 X62 7.10449 0.00001 0.00000 0.00643 0.00675 7.11123 Y62 -5.53545 0.00002 0.00000 0.00364 0.00361 -5.53184 Z62 2.99053 0.00000 0.00000 -0.00407 -0.00338 2.98715 X63 12.54993 0.00000 0.00000 0.00232 0.00232 12.55225 Y63 0.42757 0.00000 0.00000 0.00757 0.00773 0.43530 Z63 2.27363 0.00000 0.00000 -0.00071 -0.00086 2.27277 X64 11.51086 0.00000 0.00000 0.00541 0.00563 11.51649 Y64 -4.13617 0.00001 0.00000 0.00693 0.00705 -4.12912 Z64 2.31263 0.00000 0.00000 -0.00374 -0.00341 2.30922 X65 -7.03784 0.00000 0.00000 -0.00134 -0.00112 -7.03896 Y65 -5.37208 0.00000 0.00000 0.00173 0.00086 -5.37122 Z65 1.31163 0.00000 0.00000 -0.00109 0.00032 1.31196 X66 2.11021 0.00000 0.00000 -0.00171 -0.00161 2.10861 Y66 -6.81767 0.00000 0.00000 0.00027 -0.00050 -6.81816 Z66 -2.34952 0.00000 0.00000 -0.00179 -0.00072 -2.35024 X67 -5.18572 0.00000 0.00000 -0.00287 -0.00252 -5.18824 Y67 -5.59488 0.00000 0.00000 0.00246 0.00189 -5.59299 Z67 3.54894 0.00000 0.00000 0.00015 0.00148 3.55042 X68 -4.50648 0.00000 0.00000 -0.00453 -0.00408 -4.51055 Y68 -7.54223 0.00002 0.00000 0.00212 0.00161 -7.54063 Z68 3.70576 0.00000 0.00000 0.00244 0.00392 3.70968 X69 -3.55783 -0.00001 0.00000 -0.00172 -0.00144 -3.55928 Y69 -4.35937 -0.00002 0.00000 0.00078 0.00027 -4.35910 Z69 3.30494 0.00001 0.00000 0.00003 0.00117 3.30610 X70 -6.13516 0.00001 0.00000 -0.00354 -0.00312 -6.13828 Y70 -5.10050 -0.00001 0.00000 0.00490 0.00446 -5.09604 Z70 5.31886 -0.00003 0.00000 -0.00097 0.00037 5.31923 X71 -5.75221 0.00000 0.00000 0.00007 0.00021 -5.75200 Y71 -6.22533 -0.00001 0.00000 0.00023 -0.00081 -6.22614 Z71 -1.15140 0.00002 0.00000 0.00030 0.00172 -1.14968 X72 -4.11818 -0.00001 0.00000 -0.00022 -0.00016 -4.11833 Y72 -5.05462 0.00000 0.00000 0.00061 -0.00038 -5.05500 Z72 -1.57315 0.00000 0.00000 0.00026 0.00149 -1.57166 X73 -5.11787 0.00000 0.00000 0.00080 0.00104 -5.11684 Y73 -8.18643 0.00002 0.00000 0.00067 -0.00031 -8.18674 Z73 -0.97506 0.00000 0.00000 0.00207 0.00364 -0.97142 X74 -7.07994 0.00000 0.00000 0.00076 0.00081 -7.07913 Y74 -6.11993 0.00000 0.00000 -0.00149 -0.00274 -6.12266 Z74 -2.73437 0.00001 0.00000 -0.00038 0.00110 -2.73327 X75 0.89446 0.00001 0.00000 -0.00126 -0.00102 0.89344 Y75 -6.84212 0.00000 0.00000 -0.00092 -0.00150 -6.84362 Z75 0.29580 -0.00001 0.00000 -0.00166 -0.00053 0.29527 X76 2.35550 -0.00001 0.00000 -0.00106 -0.00074 2.35476 Y76 -6.98561 -0.00001 0.00000 -0.00321 -0.00358 -6.98919 Z76 1.75411 -0.00001 0.00000 -0.00218 -0.00110 1.75301 X77 -0.22219 0.00001 0.00000 -0.00002 0.00016 -0.22203 Y77 -5.15058 0.00000 0.00000 -0.00043 -0.00103 -5.15161 Z77 0.63625 0.00000 0.00000 -0.00007 0.00097 0.63721 X78 -0.35306 0.00000 0.00000 -0.00223 -0.00190 -0.35496 Y78 -8.48075 0.00000 0.00000 -0.00024 -0.00087 -8.48162 Z78 0.47896 0.00000 0.00000 -0.00263 -0.00127 0.47769 X79 0.07877 0.00001 0.00000 -0.00191 -0.00192 0.07685 Y79 -6.65702 0.00000 0.00000 0.00158 0.00051 -6.65650 Z79 -4.42708 0.00000 0.00000 -0.00145 -0.00028 -4.42737 X80 -0.97454 0.00000 0.00000 -0.00171 -0.00180 -0.97634 Y80 -4.89217 -0.00002 0.00000 0.00159 0.00049 -4.89168 Z80 -4.31013 0.00000 0.00000 -0.00058 0.00047 -4.30966 X81 0.96034 0.00000 0.00000 -0.00218 -0.00228 0.95806 Y81 -6.77782 0.00000 0.00000 0.00232 0.00112 -6.77670 Z81 -6.29392 0.00001 0.00000 -0.00159 -0.00046 -6.29438 X82 -1.25554 0.00000 0.00000 -0.00206 -0.00199 -1.25753 Y82 -8.22525 0.00000 0.00000 0.00166 0.00055 -8.22470 Z82 -4.23962 0.00000 0.00000 -0.00202 -0.00064 -4.24025 X83 -9.24731 0.00000 0.00000 -0.00209 -0.00175 -9.24906 Y83 -7.17883 -0.00001 0.00000 0.00266 0.00174 -7.17708 Z83 1.82595 0.00001 0.00000 -0.00133 0.00036 1.82631 X84 -10.23945 0.00000 0.00000 -0.00365 -0.00324 -10.24269 Y84 -6.71623 0.00000 0.00000 0.00482 0.00402 -6.71221 Z84 3.57982 -0.00002 0.00000 -0.00284 -0.00113 3.57869 X85 -10.61746 0.00001 0.00000 -0.00069 -0.00044 -10.61790 Y85 -7.18890 0.00000 0.00000 0.00132 0.00019 -7.18871 Z85 0.27782 0.00002 0.00000 -0.00248 -0.00071 0.27711 X86 -8.50821 -0.00001 0.00000 -0.00261 -0.00217 -8.51038 Y86 -9.09910 0.00003 0.00000 0.00281 0.00194 -9.09716 Z86 2.01471 0.00000 0.00000 0.00135 0.00319 2.01790 X87 3.51105 0.00000 0.00000 -0.00232 -0.00211 3.50894 Y87 -9.33591 0.00000 0.00000 0.00012 -0.00061 -9.33652 Z87 -2.67879 0.00000 0.00000 -0.00328 -0.00204 -2.68084 X88 2.16152 0.00000 0.00000 -0.00253 -0.00224 2.15928 Y88 -10.88365 0.00000 0.00000 0.00031 -0.00047 -10.88412 Z88 -2.45265 0.00000 0.00000 -0.00333 -0.00188 -2.45453 X89 4.35775 0.00000 0.00000 -0.00313 -0.00301 4.35475 Y89 -9.52062 0.00000 0.00000 0.00063 -0.00023 -9.52085 Z89 -4.55519 0.00001 0.00000 -0.00367 -0.00246 -4.55765 X90 4.99420 -0.00001 0.00000 -0.00184 -0.00154 4.99266 Y90 -9.58350 0.00000 0.00000 -0.00074 -0.00127 -9.58476 Z90 -1.25944 0.00000 0.00000 -0.00397 -0.00279 -1.26223 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.042690 0.001800 NO RMS Displacement 0.004166 0.001200 NO Predicted change in Energy=-2.046196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.438597 0.493126 -0.100297 2 17 0 1.326659 1.461451 3.666696 3 8 0 -0.315837 -0.884704 0.869726 4 8 0 1.985150 -0.606932 -0.178667 5 7 0 -0.910814 1.691401 0.618706 6 7 0 1.502222 2.083711 -0.088918 7 6 0 -1.585295 -1.093679 1.138833 8 6 0 -2.048068 -2.425213 1.349772 9 6 0 -3.381215 -2.587039 1.681628 10 1 0 -3.765374 -3.586400 1.839325 11 6 0 -4.280328 -1.519526 1.825980 12 6 0 -3.837174 -0.240965 1.624995 13 1 0 -4.506378 0.606228 1.724762 14 6 0 -2.496802 -0.016290 1.259918 15 6 0 -2.049025 1.327896 1.115214 16 1 0 -2.721591 2.097987 1.487157 17 6 0 -0.455337 3.081246 0.830544 18 1 0 -0.026846 3.085598 1.841265 19 6 0 -1.501055 4.185482 0.716348 20 1 0 -2.305215 4.048847 1.441319 21 1 0 -1.950800 4.167828 -0.283028 22 6 0 -0.831477 5.540680 0.967002 23 1 0 -0.491077 5.581365 2.008052 24 1 0 -1.567743 6.337847 0.841925 25 6 0 0.356986 5.769674 0.034948 26 1 0 0.844872 6.717981 0.271044 27 1 0 -0.001043 5.845247 -0.998381 28 6 0 1.382855 4.635106 0.124440 29 1 0 2.176328 4.813614 -0.604838 30 1 0 1.840572 4.613969 1.120499 31 6 0 0.687432 3.307207 -0.144086 32 1 0 0.272084 3.341985 -1.159138 33 6 0 2.794053 2.134249 -0.168917 34 1 0 3.256500 3.118403 -0.179241 35 6 0 3.695006 1.038530 -0.275905 36 6 0 5.071798 1.341824 -0.377389 37 1 0 5.387900 2.378281 -0.322665 38 6 0 5.982749 0.338769 -0.550525 39 6 0 5.527606 -0.989262 -0.649684 40 1 0 6.271962 -1.757896 -0.813938 41 6 0 4.198430 -1.350993 -0.557296 42 6 0 3.239233 -0.307369 -0.333925 43 8 0 -0.073196 0.386854 -1.602471 44 1 0 7.040989 0.553999 -0.629091 45 1 0 -5.312124 -1.715344 2.088709 46 6 0 -2.324833 1.446957 -2.103345 47 6 0 -1.102274 1.316678 -2.776785 48 1 0 -2.566900 2.430696 -1.712564 49 1 0 -0.532544 2.239542 -2.830118 50 6 0 -0.888179 0.431500 -3.973148 51 1 0 -1.462176 -0.491313 -3.931525 52 1 0 -1.188721 0.983886 -4.867861 53 1 0 0.172242 0.190973 -4.064503 54 6 0 -3.308932 0.432496 -1.884914 55 6 0 -3.000378 -0.943208 -1.875597 56 6 0 -4.632380 0.830300 -1.604273 57 6 0 -3.992582 -1.878885 -1.644753 58 1 0 -1.975543 -1.267949 -2.001550 59 6 0 -5.623106 -0.111563 -1.409127 60 1 0 -4.869697 1.887864 -1.566041 61 6 0 -5.304499 -1.468780 -1.429775 62 1 0 -3.741656 -2.932125 -1.614638 63 1 0 -6.641591 0.204441 -1.219273 64 1 0 -6.078360 -2.207257 -1.256332 65 6 0 3.743231 -2.807590 -0.707134 66 6 0 -1.097736 -3.618870 1.211467 67 6 0 2.767795 -2.921574 -1.895238 68 1 0 2.415850 -3.953724 -1.988709 69 1 0 1.901378 -2.275059 -1.763094 70 1 0 3.271380 -2.648001 -2.827754 71 6 0 3.061562 -3.274624 0.589998 72 1 0 2.192614 -2.662081 0.815884 73 1 0 2.732189 -4.313415 0.486483 74 1 0 3.761251 -3.222193 1.430319 75 6 0 -0.450890 -3.617147 -0.186786 76 1 0 -1.221625 -3.692829 -0.960880 77 1 0 0.134269 -2.716698 -0.358981 78 1 0 0.215397 -4.479012 -0.288430 79 6 0 -0.026074 -3.535418 2.314204 80 1 0 0.525570 -2.597592 2.260884 81 1 0 -0.494624 -3.609817 3.300374 82 1 0 0.685483 -4.360039 2.210495 83 6 0 4.919436 -3.753708 -0.983745 84 1 0 5.446170 -3.497037 -1.907638 85 1 0 5.641625 -3.761903 -0.162050 86 1 0 4.535170 -4.771338 -1.094292 87 6 0 -1.830887 -4.957471 1.373758 88 1 0 -1.111257 -5.770979 1.249418 89 1 0 -2.280501 -5.065735 2.364892 90 1 0 -2.613189 -5.087718 0.619903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0897079 0.0720341 0.0536108 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6998.8699398059 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 6998.7567911827 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000943 -0.000202 -0.000638 Ang= -0.13 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79536603. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 5145. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 5143 4833. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 5145. Iteration 1 A^-1*A deviation from orthogonality is 5.49D-15 for 5101 2781. Error on total polarization charges = 0.02283 SCF Done: E(RwB97XD) = -3383.94051691 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000014872 0.000018833 -0.000094233 2 17 -0.000033917 0.000028749 -0.000008644 3 8 0.000044708 -0.000030765 0.000058604 4 8 -0.000020464 -0.000003008 0.000024309 5 7 0.000013168 -0.000008520 0.000024668 6 7 -0.000001092 -0.000010781 -0.000044656 7 6 -0.000029974 0.000006661 0.000008070 8 6 0.000008436 -0.000001829 -0.000001502 9 6 -0.000005814 0.000000296 0.000000512 10 1 -0.000000024 0.000000225 0.000001366 11 6 0.000000961 0.000005265 0.000002004 12 6 -0.000004469 -0.000004278 -0.000008853 13 1 0.000000562 0.000000822 0.000002872 14 6 0.000000106 0.000007901 -0.000002015 15 6 -0.000003096 -0.000006881 0.000007676 16 1 -0.000002416 0.000005681 -0.000002865 17 6 -0.000007881 -0.000011930 -0.000000200 18 1 0.000005983 -0.000003848 0.000070120 19 6 -0.000002591 0.000000840 -0.000011119 20 1 -0.000003855 -0.000001830 -0.000002321 21 1 -0.000003702 -0.000000507 -0.000005288 22 6 -0.000006854 0.000000055 -0.000006651 23 1 -0.000002668 -0.000001463 -0.000002449 24 1 -0.000004849 -0.000000864 -0.000004559 25 6 -0.000000456 0.000002454 -0.000008126 26 1 -0.000003505 0.000003106 -0.000004477 27 1 -0.000000621 0.000002193 -0.000000383 28 6 -0.000004599 -0.000002423 -0.000000699 29 1 -0.000000464 0.000000451 -0.000000483 30 1 -0.000005201 -0.000000453 -0.000005118 31 6 -0.000003980 0.000001881 -0.000002967 32 1 0.000005378 -0.000000815 0.000007487 33 6 0.000006551 0.000001515 -0.000040421 34 1 0.000001647 0.000000406 0.000002695 35 6 0.000001722 0.000001798 0.000003530 36 6 0.000009382 0.000001945 0.000002965 37 1 0.000002445 -0.000003664 0.000002822 38 6 -0.000004624 -0.000009999 0.000003083 39 6 0.000010817 -0.000005324 0.000002323 40 1 -0.000000928 -0.000007764 0.000001781 41 6 -0.000009083 -0.000000976 0.000003726 42 6 0.000018263 -0.000002716 -0.000003443 43 8 -0.000013812 -0.000008883 -0.000001534 44 1 0.000007315 -0.000005102 0.000001758 45 1 -0.000000454 0.000000441 0.000001153 46 6 -0.000013808 0.000007154 0.000004538 47 6 0.000027366 0.000019024 -0.000009878 48 1 -0.000000321 -0.000002735 -0.000003344 49 1 0.000001717 0.000000786 -0.000002555 50 6 0.000005766 -0.000028003 0.000038952 51 1 -0.000035339 0.000055649 0.000007497 52 1 -0.000014842 -0.000026355 -0.000043468 53 1 0.000044496 0.000003926 0.000004751 54 6 0.000003725 0.000000833 -0.000001107 55 6 0.000002325 0.000002378 -0.000005995 56 6 0.000003179 0.000001831 0.000001214 57 6 -0.000006480 0.000002824 -0.000000982 58 1 0.000000371 -0.000002922 0.000002398 59 6 -0.000000993 0.000003857 -0.000001401 60 1 0.000000031 0.000000223 -0.000002518 61 6 0.000010132 0.000008641 -0.000003634 62 1 0.000000054 0.000000306 0.000002443 63 1 0.000002377 0.000002684 -0.000002464 64 1 0.000000255 0.000003804 0.000000455 65 6 0.000002488 -0.000000285 0.000000729 66 6 0.000003053 0.000001334 0.000003985 67 6 0.000002526 -0.000004756 0.000008197 68 1 -0.000002026 0.000003124 0.000000992 69 1 0.000001685 0.000002368 0.000000225 70 1 0.000003577 -0.000002784 -0.000003647 71 6 -0.000000995 -0.000004136 0.000001481 72 1 0.000000447 0.000000410 -0.000001589 73 1 0.000005650 -0.000000606 0.000003214 74 1 0.000001954 -0.000000680 0.000002960 75 6 0.000001692 0.000000304 0.000002653 76 1 0.000009547 0.000009437 0.000010573 77 1 0.000001325 -0.000002971 -0.000000753 78 1 -0.000011604 -0.000003580 -0.000002576 79 6 0.000001076 -0.000001295 0.000001917 80 1 0.000002238 0.000001320 0.000001538 81 1 0.000001626 -0.000000495 0.000000025 82 1 -0.000000753 -0.000002183 0.000000928 83 6 0.000000574 -0.000008270 0.000007119 84 1 0.000001483 0.000000066 -0.000004023 85 1 0.000001316 -0.000001203 0.000001827 86 1 -0.000001478 0.000003065 0.000000209 87 6 0.000003708 0.000002539 0.000003177 88 1 0.000000531 -0.000000426 0.000001571 89 1 -0.000001181 -0.000002011 0.000002221 90 1 0.000000355 0.000000907 0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094233 RMS 0.000013140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20861 0.00009 0.00018 0.00022 0.00039 Eigenvalues --- 0.00047 0.00056 0.00074 0.00079 0.00106 Eigenvalues --- 0.00116 0.00126 0.00144 0.00163 0.00166 Eigenvalues --- 0.00178 0.00188 0.00222 0.00262 0.00275 Eigenvalues --- 0.00292 0.00314 0.00333 0.00346 0.00371 Eigenvalues --- 0.00434 0.00440 0.00481 0.00507 0.00559 Eigenvalues --- 0.00572 0.00586 0.00636 0.00670 0.00776 Eigenvalues --- 0.00801 0.00866 0.00919 0.00977 0.01109 Eigenvalues --- 0.01189 0.01253 0.01280 0.01301 0.01328 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01695 Eigenvalues --- 0.01833 0.01885 0.01963 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02596 0.02858 Eigenvalues --- 0.03071 0.03297 0.03357 0.03530 0.03630 Eigenvalues --- 0.03723 0.03870 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04942 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05518 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08316 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09926 0.10215 0.10453 0.10667 0.10768 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11075 0.11155 0.11238 0.11361 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13425 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19582 0.19928 Eigenvalues --- 0.19949 0.20090 0.20503 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24532 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28964 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32800 0.36530 Eigenvalues --- 0.37392 0.39414 0.40767 0.41312 0.41814 Eigenvalues --- 0.42231 0.42439 0.44044 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49443 0.51546 0.52268 Eigenvalues --- 0.54222 0.59162 0.60367 0.61310 0.62005 Eigenvalues --- 0.62764 0.63276 0.66211 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70732 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74058 0.75687 Eigenvalues --- 0.76301 0.76924 0.77205 0.79051 0.79935 Eigenvalues --- 0.80254 0.80685 0.80887 0.81127 0.81416 Eigenvalues --- 0.81472 0.82444 0.82930 0.83168 0.83820 Eigenvalues --- 0.83901 0.84605 0.85288 0.85646 0.86803 Eigenvalues --- 0.87227 0.87392 0.87458 0.87614 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14955 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29902 1.35354 1.36658 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47297 -0.46793 -0.39874 0.39374 -0.32972 Y43 Z46 Z48 Y46 Z4 1 0.24500 -0.10183 0.08849 -0.08676 0.07799 RFO step: Lambda0=9.259218253D-10 Lambda=-1.96800437D-06. Linear search not attempted -- option 19 set. TrRot= -0.000573 0.000238 -0.000210 -0.638416 0.000099 0.638436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83621 -0.00001 0.00000 0.00013 -0.00044 -0.83665 Y1 0.91408 0.00002 0.00000 -0.00070 -0.00049 0.91359 Z1 0.19840 -0.00009 0.00000 0.00012 0.00003 0.19843 X2 -2.54514 -0.00003 0.00000 -0.03050 -0.03168 -2.57682 Y2 2.79014 0.00003 0.00000 0.01336 0.01396 2.80409 Z2 -6.90082 -0.00001 0.00000 0.00840 0.00856 -6.89226 X3 0.60065 0.00004 0.00000 0.00151 0.00084 0.60149 Y3 -1.66599 -0.00003 0.00000 -0.00224 -0.00190 -1.66788 Z3 -1.65923 0.00006 0.00000 0.00358 0.00322 -1.65601 X4 -3.74536 -0.00002 0.00000 -0.00013 -0.00066 -3.74601 Y4 -1.18407 0.00000 0.00000 -0.00052 -0.00037 -1.18444 Z4 0.33769 0.00002 0.00000 -0.00003 -0.00001 0.33768 X5 1.69595 0.00001 0.00000 0.00121 0.00049 1.69644 Y5 3.20514 -0.00001 0.00000 -0.00136 -0.00102 3.20412 Z5 -1.14899 0.00002 0.00000 0.00150 0.00135 -1.14764 X6 -2.86490 0.00000 0.00000 0.00043 -0.00021 -2.86510 Y6 3.90731 -0.00001 0.00000 -0.00081 -0.00065 3.90666 Z6 0.20629 -0.00004 0.00000 -0.00203 -0.00179 0.20451 X7 3.00060 -0.00003 0.00000 0.00090 0.00020 3.00080 Y7 -2.04183 0.00001 0.00000 -0.00178 -0.00135 -2.04318 Z7 -2.17732 0.00001 0.00000 0.00149 0.00092 -2.17639 X8 3.88967 0.00001 0.00000 0.00097 0.00028 3.88995 Y8 -4.54929 0.00000 0.00000 -0.00183 -0.00137 -4.55066 Z8 -2.59837 0.00000 0.00000 0.00188 0.00109 -2.59728 X9 6.40910 -0.00001 0.00000 0.00012 -0.00062 6.40848 Y9 -4.83434 0.00000 0.00000 -0.00157 -0.00102 -4.83536 Z9 -3.23464 0.00000 0.00000 -0.00141 -0.00241 -3.23705 X10 7.14598 0.00000 0.00000 0.00012 -0.00060 7.14538 Y10 -6.71585 0.00000 0.00000 -0.00156 -0.00097 -6.71682 Z10 -3.54966 0.00000 0.00000 -0.00148 -0.00266 -3.55232 X11 8.09483 0.00000 0.00000 -0.00066 -0.00146 8.09338 Y11 -2.80434 0.00001 0.00000 -0.00125 -0.00064 -2.80499 Z11 -3.49583 0.00000 0.00000 -0.00460 -0.00562 -3.50145 X12 7.24340 0.00000 0.00000 -0.00057 -0.00138 7.24202 Y12 -0.39660 0.00000 0.00000 -0.00128 -0.00071 -0.39731 Z12 -3.09449 -0.00001 0.00000 -0.00444 -0.00525 -3.09974 X13 8.49750 0.00000 0.00000 -0.00102 -0.00188 8.49562 Y13 1.21369 0.00000 0.00000 -0.00114 -0.00053 1.21315 Z13 -3.27360 0.00000 0.00000 -0.00645 -0.00726 -3.28086 X14 4.70976 0.00000 0.00000 0.00021 -0.00055 4.70921 Y14 0.00663 0.00001 0.00000 -0.00143 -0.00096 0.00567 Z14 -2.39446 0.00000 0.00000 -0.00130 -0.00188 -2.39634 X15 3.84853 0.00000 0.00000 0.00054 -0.00025 3.84828 Y15 2.53917 -0.00001 0.00000 -0.00155 -0.00112 2.53806 Z15 -2.09845 0.00001 0.00000 -0.00005 -0.00042 -2.09887 X16 5.10849 0.00000 0.00000 0.00039 -0.00049 5.10800 Y16 4.00790 0.00001 0.00000 -0.00144 -0.00094 4.00697 Z16 -2.79307 0.00000 0.00000 -0.00013 -0.00051 -2.79358 X17 0.81780 -0.00001 0.00000 0.00247 0.00166 0.81946 Y17 5.82925 -0.00001 0.00000 -0.00054 -0.00019 5.82905 Z17 -1.52600 0.00000 0.00000 0.00368 0.00375 -1.52225 X18 0.00284 0.00001 0.00000 0.00320 0.00223 0.00507 Y18 5.84764 0.00000 0.00000 0.00193 0.00237 5.85001 Z18 -3.43369 0.00007 0.00000 0.00370 0.00384 -3.42985 X19 2.78147 0.00000 0.00000 0.00288 0.00205 2.78352 Y19 7.92647 0.00000 0.00000 -0.00129 -0.00092 7.92555 Z19 -1.29881 -0.00001 0.00000 0.00660 0.00664 -1.29217 X20 4.29895 0.00000 0.00000 0.00403 0.00309 4.30204 Y20 7.68870 0.00000 0.00000 -0.00089 -0.00041 7.68829 Z20 -2.67488 0.00000 0.00000 0.00782 0.00772 -2.66716 X21 3.63669 0.00000 0.00000 0.00122 0.00053 3.63722 Y21 7.88336 0.00000 0.00000 -0.00256 -0.00228 7.88107 Z21 0.58713 -0.00001 0.00000 0.00730 0.00727 0.59440 X22 1.49894 -0.00001 0.00000 0.00387 0.00294 1.50189 Y22 10.48316 0.00000 0.00000 -0.00069 -0.00032 10.48284 Z22 -1.74861 -0.00001 0.00000 0.00715 0.00743 -1.74118 X23 0.84986 0.00000 0.00000 0.00531 0.00424 0.85410 Y23 10.57171 0.00000 0.00000 0.00063 0.00111 10.57282 Z23 -3.71351 0.00000 0.00000 0.00673 0.00707 -3.70644 X24 2.88152 0.00000 0.00000 0.00405 0.00311 2.88463 Y24 11.99632 0.00000 0.00000 -0.00118 -0.00080 11.99552 Z24 -1.50394 0.00000 0.00000 0.00906 0.00933 -1.49461 X25 -0.74477 0.00000 0.00000 0.00269 0.00190 -0.74287 Y25 10.88780 0.00000 0.00000 -0.00124 -0.00102 10.88678 Z25 0.02211 -0.00001 0.00000 0.00579 0.00628 0.02839 X26 -1.67910 0.00000 0.00000 0.00351 0.00266 -1.67644 Y26 12.67754 0.00000 0.00000 -0.00068 -0.00045 12.67710 Z26 -0.40724 0.00000 0.00000 0.00629 0.00696 -0.40028 X27 -0.06379 0.00000 0.00000 0.00131 0.00068 -0.06311 Y27 11.01926 0.00000 0.00000 -0.00274 -0.00262 11.01664 Z27 1.97408 0.00000 0.00000 0.00639 0.00683 1.98091 X28 -2.67045 0.00000 0.00000 0.00220 0.00144 -2.66901 Y28 8.73312 0.00000 0.00000 -0.00058 -0.00039 8.73273 Z28 -0.15895 0.00000 0.00000 0.00283 0.00335 -0.15561 X29 -4.16821 0.00000 0.00000 0.00120 0.00054 -4.16767 Y29 9.05008 0.00000 0.00000 -0.00128 -0.00120 9.04887 Z29 1.22584 0.00000 0.00000 0.00192 0.00257 1.22841 X30 -3.54027 -0.00001 0.00000 0.00365 0.00274 -3.53753 Y30 8.70279 0.00000 0.00000 0.00114 0.00142 8.70421 Z30 -2.03917 -0.00001 0.00000 0.00210 0.00269 -2.03648 X31 -1.33932 0.00000 0.00000 0.00095 0.00028 -1.33904 Y31 6.22805 0.00000 0.00000 -0.00144 -0.00125 6.22680 Z31 0.32491 0.00000 0.00000 0.00199 0.00225 0.32716 X32 -0.54963 0.00001 0.00000 -0.00109 -0.00161 -0.55124 Y32 6.28337 0.00000 0.00000 -0.00359 -0.00349 6.27988 Z32 2.24144 0.00001 0.00000 0.00295 0.00315 2.24458 X33 -5.30623 0.00001 0.00000 0.00016 -0.00046 -5.30669 Y33 3.98634 0.00000 0.00000 -0.00031 -0.00020 3.98614 Z33 0.36475 -0.00004 0.00000 -0.00690 -0.00645 0.35830 X34 -6.19164 0.00000 0.00000 0.00044 -0.00022 -6.19186 Y34 5.84042 0.00000 0.00000 -0.00014 -0.00005 5.84037 Z34 0.40146 0.00000 0.00000 -0.00875 -0.00813 0.39333 X35 -6.99530 0.00000 0.00000 -0.00037 -0.00093 -6.99624 Y35 1.90359 0.00000 0.00000 -0.00009 -0.00002 1.90357 Z35 0.55492 0.00000 0.00000 -0.00915 -0.00870 0.54623 X36 -9.60005 0.00001 0.00000 -0.00075 -0.00131 -9.60136 Y36 2.45892 0.00000 0.00000 0.00008 0.00009 2.45901 Z36 0.75823 0.00000 0.00000 -0.01454 -0.01384 0.74438 X37 -10.20986 0.00000 0.00000 -0.00064 -0.00125 -10.21111 Y37 4.41453 0.00000 0.00000 -0.00002 -0.00003 4.41450 Z37 0.67207 0.00000 0.00000 -0.01788 -0.01702 0.65505 X38 -11.30877 0.00000 0.00000 -0.00129 -0.00179 -11.31056 Y38 0.55015 -0.00001 0.00000 0.00041 0.00036 0.55052 Z38 1.07485 0.00000 0.00000 -0.01536 -0.01464 1.06021 X39 -10.43255 0.00001 0.00000 -0.00150 -0.00194 -10.43449 Y39 -1.95545 -0.00001 0.00000 0.00064 0.00060 -1.95486 Z39 1.23987 0.00000 0.00000 -0.01023 -0.00972 1.23015 X40 -11.82926 0.00000 0.00000 -0.00200 -0.00238 -11.83164 Y40 -3.41915 -0.00001 0.00000 0.00100 0.00091 -3.41824 Z40 1.54240 0.00000 0.00000 -0.01070 -0.01017 1.53223 X41 -7.91705 -0.00001 0.00000 -0.00114 -0.00158 -7.91863 Y41 -2.62190 0.00000 0.00000 0.00050 0.00051 -2.62139 Z41 1.05311 0.00000 0.00000 -0.00462 -0.00435 1.04876 X42 -6.11790 0.00002 0.00000 -0.00051 -0.00102 -6.11892 Y42 -0.63515 0.00000 0.00000 -0.00003 0.00005 -0.63510 Z42 0.64193 0.00000 0.00000 -0.00454 -0.00430 0.63763 X43 0.13989 -0.00001 0.00000 -0.00145 -0.00180 0.13810 Y43 0.69667 -0.00001 0.00000 0.00010 0.00017 0.69683 Z43 3.03281 0.00000 0.00000 0.00088 0.00070 3.03351 X44 -13.31063 0.00001 0.00000 -0.00159 -0.00209 -13.31272 Y44 0.94318 -0.00001 0.00000 0.00055 0.00045 0.94363 Z44 1.23191 0.00000 0.00000 -0.01959 -0.01869 1.21322 X45 10.04555 0.00000 0.00000 -0.00126 -0.00209 10.04346 Y45 -3.15822 0.00000 0.00000 -0.00106 -0.00039 -3.15861 Z45 -4.00047 0.00000 0.00000 -0.00708 -0.00828 -4.00874 X46 4.38488 -0.00001 0.00000 -0.00006 -0.00037 4.38451 Y46 2.71890 0.00001 0.00000 -0.00035 -0.00026 2.71864 Z46 3.98393 0.00000 0.00000 -0.00015 -0.00054 3.98339 X47 2.07962 0.00003 0.00000 0.00071 0.00050 2.08013 Y47 2.44814 0.00002 0.00000 -0.00254 -0.00257 2.44557 Z47 5.26071 -0.00001 0.00000 0.00079 0.00056 5.26127 X48 4.82872 0.00000 0.00000 -0.00132 -0.00172 4.82700 Y48 4.58655 0.00000 0.00000 0.00056 0.00070 4.58725 Z48 3.25912 0.00000 0.00000 0.00148 0.00116 3.26028 X49 0.99243 0.00000 0.00000 0.00048 0.00025 0.99268 Y49 4.18448 0.00000 0.00000 -0.00286 -0.00292 4.18157 Z49 5.37830 0.00000 0.00000 0.00355 0.00351 5.38181 X50 1.69162 0.00001 0.00000 0.00282 0.00282 1.69445 Y50 0.75492 -0.00003 0.00000 -0.00503 -0.00520 0.74973 Z50 7.50914 0.00004 0.00000 -0.00065 -0.00095 7.50819 X51 2.78694 -0.00004 0.00000 0.00146 0.00149 2.78843 Y51 -0.98144 0.00006 0.00000 -0.00550 -0.00564 -0.98709 Z51 7.41365 0.00001 0.00000 -0.00422 -0.00471 7.40894 X52 2.25765 -0.00001 0.00000 0.00584 0.00597 2.26362 Y52 1.78879 -0.00003 0.00000 -0.00755 -0.00781 1.78099 Z52 9.20667 -0.00004 0.00000 -0.00027 -0.00055 9.20611 X53 -0.30894 0.00004 0.00000 0.00292 0.00295 -0.30598 Y53 0.28652 0.00000 0.00000 -0.00404 -0.00426 0.28226 Z53 7.68349 0.00000 0.00000 0.00166 0.00149 7.68498 X54 6.25532 0.00000 0.00000 0.00116 0.00085 6.25617 Y54 0.81686 0.00000 0.00000 0.00134 0.00149 0.81835 Z54 3.55088 0.00000 0.00000 -0.00232 -0.00298 3.54790 X55 5.68839 0.00000 0.00000 0.00322 0.00297 5.69136 Y55 -1.78621 0.00000 0.00000 0.00092 0.00106 -1.78515 Z55 3.51405 -0.00001 0.00000 -0.00425 -0.00502 3.50904 X56 8.75009 0.00000 0.00000 0.00038 0.00002 8.75011 Y56 1.58842 0.00000 0.00000 0.00376 0.00400 1.59242 Z56 3.01989 0.00000 0.00000 -0.00250 -0.00331 3.01658 X57 7.57317 -0.00001 0.00000 0.00456 0.00430 7.57746 Y57 -3.53910 0.00000 0.00000 0.00279 0.00300 -3.53610 Z57 3.05870 0.00000 0.00000 -0.00600 -0.00702 3.05168 X58 3.75625 0.00000 0.00000 0.00375 0.00353 3.75978 Y58 -2.41385 0.00000 0.00000 -0.00084 -0.00075 -2.41460 Z58 3.75233 0.00000 0.00000 -0.00433 -0.00498 3.74735 X59 10.63233 0.00000 0.00000 0.00169 0.00133 10.63366 Y59 -0.17672 0.00000 0.00000 0.00561 0.00590 -0.17081 Z59 2.63190 0.00000 0.00000 -0.00451 -0.00557 2.62633 X60 9.18591 0.00000 0.00000 -0.00125 -0.00166 9.18425 Y60 3.59020 0.00000 0.00000 0.00416 0.00441 3.59461 Z60 2.96242 0.00000 0.00000 -0.00105 -0.00178 2.96064 X61 10.04634 0.00001 0.00000 0.00379 0.00348 10.04982 Y61 -2.74543 0.00001 0.00000 0.00511 0.00540 -2.74003 Z61 2.65203 0.00000 0.00000 -0.00621 -0.00738 2.64465 X62 7.11123 0.00000 0.00000 0.00616 0.00594 7.11717 Y62 -5.53184 0.00000 0.00000 0.00246 0.00267 -5.52917 Z62 2.98715 0.00000 0.00000 -0.00740 -0.00850 2.97865 X63 12.55225 0.00000 0.00000 0.00107 0.00067 12.55292 Y63 0.43530 0.00000 0.00000 0.00747 0.00782 0.44312 Z63 2.27277 0.00000 0.00000 -0.00468 -0.00586 2.26691 X64 11.51649 0.00000 0.00000 0.00482 0.00452 11.52100 Y64 -4.12912 0.00000 0.00000 0.00658 0.00692 -4.12221 Z64 2.30922 0.00000 0.00000 -0.00772 -0.00908 2.30014 X65 -7.03896 0.00000 0.00000 -0.00140 -0.00176 -7.04072 Y65 -5.37122 0.00000 0.00000 0.00092 0.00093 -5.37028 Z65 1.31196 0.00000 0.00000 0.00114 0.00117 1.31313 X66 2.10861 0.00000 0.00000 0.00151 0.00089 2.10949 Y66 -6.81816 0.00000 0.00000 -0.00194 -0.00152 -6.81968 Z66 -2.35024 0.00000 0.00000 0.00498 0.00420 -2.34604 X67 -5.18824 0.00000 0.00000 -0.00399 -0.00417 -5.19241 Y67 -5.59299 0.00000 0.00000 0.00452 0.00445 -5.58854 Z67 3.55042 0.00001 0.00000 0.00368 0.00355 3.55397 X68 -4.51055 0.00000 0.00000 -0.00525 -0.00537 -4.51593 Y68 -7.54063 0.00000 0.00000 0.00445 0.00438 -7.53624 Z68 3.70968 0.00000 0.00000 0.00835 0.00805 3.71774 X69 -3.55928 0.00000 0.00000 -0.00309 -0.00332 -3.56259 Y69 -4.35910 0.00000 0.00000 0.00319 0.00316 -4.35594 Z69 3.30610 0.00000 0.00000 0.00291 0.00273 3.30883 X70 -6.13828 0.00000 0.00000 -0.00564 -0.00569 -6.14397 Y70 -5.09604 0.00000 0.00000 0.00859 0.00839 -5.08765 Z70 5.31923 0.00000 0.00000 0.00167 0.00164 5.32088 X71 -5.75200 0.00000 0.00000 0.00169 0.00115 -5.75085 Y71 -6.22614 0.00000 0.00000 -0.00319 -0.00300 -6.22914 Z71 -1.14968 0.00000 0.00000 0.00419 0.00407 -1.14561 X72 -4.11833 0.00000 0.00000 0.00139 0.00080 -4.11754 Y72 -5.05500 0.00000 0.00000 -0.00297 -0.00272 -5.05771 Z72 -1.57166 0.00000 0.00000 0.00368 0.00350 -1.56816 X73 -5.11684 0.00001 0.00000 0.00284 0.00236 -5.11448 Y73 -8.18674 0.00000 0.00000 -0.00244 -0.00225 -8.18899 Z73 -0.97142 0.00000 0.00000 0.00875 0.00846 -0.96296 X74 -7.07913 0.00000 0.00000 0.00335 0.00269 -7.07644 Y74 -6.12266 0.00000 0.00000 -0.00709 -0.00684 -6.12950 Z74 -2.73327 0.00000 0.00000 0.00253 0.00252 -2.73075 X75 0.89344 0.00000 0.00000 0.00263 0.00222 0.89566 Y75 -6.84362 0.00000 0.00000 -0.00014 0.00010 -6.84352 Z75 0.29527 0.00000 0.00000 0.00558 0.00490 0.30017 X76 2.35476 0.00001 0.00000 0.00334 0.00304 2.35781 Y76 -6.98919 0.00001 0.00000 0.00225 0.00243 -6.98677 Z76 1.75301 0.00001 0.00000 0.00519 0.00438 1.75739 X77 -0.22203 0.00000 0.00000 0.00168 0.00126 -0.22077 Y77 -5.15161 0.00000 0.00000 -0.00056 -0.00036 -5.15197 Z77 0.63721 0.00000 0.00000 0.00447 0.00398 0.64119 X78 -0.35496 -0.00001 0.00000 0.00363 0.00326 -0.35170 Y78 -8.48162 0.00000 0.00000 -0.00074 -0.00054 -8.48216 Z78 0.47769 0.00000 0.00000 0.00753 0.00684 0.48453 X79 0.07685 0.00000 0.00000 0.00059 -0.00020 0.07665 Y79 -6.65650 0.00000 0.00000 -0.00386 -0.00336 -6.65987 Z79 -4.42737 0.00000 0.00000 0.00573 0.00512 -4.42225 X80 -0.97634 0.00000 0.00000 0.00064 -0.00017 -0.97652 Y80 -4.89168 0.00000 0.00000 -0.00377 -0.00330 -4.89498 Z80 -4.30966 0.00000 0.00000 0.00473 0.00430 -4.30536 X81 0.95806 0.00000 0.00000 -0.00017 -0.00111 0.95696 Y81 -6.77670 0.00000 0.00000 -0.00534 -0.00472 -6.78141 Z81 -6.29438 0.00000 0.00000 0.00547 0.00479 -6.28960 X82 -1.25753 0.00000 0.00000 0.00069 -0.00005 -1.25758 Y82 -8.22470 0.00000 0.00000 -0.00374 -0.00327 -8.22797 Z82 -4.24025 0.00000 0.00000 0.00757 0.00697 -4.23328 X83 -9.24906 0.00000 0.00000 -0.00208 -0.00236 -9.25142 Y83 -7.17708 -0.00001 0.00000 0.00186 0.00181 -7.17528 Z83 1.82631 0.00001 0.00000 0.00155 0.00165 1.82796 X84 -10.24269 0.00000 0.00000 -0.00441 -0.00456 -10.24725 Y84 -6.71221 0.00000 0.00000 0.00522 0.00504 -6.70717 Z84 3.57869 0.00000 0.00000 -0.00065 -0.00044 3.57824 X85 -10.61790 0.00000 0.00000 -0.00003 -0.00044 -10.61834 Y85 -7.18871 0.00000 0.00000 -0.00097 -0.00096 -7.18967 Z85 0.27711 0.00000 0.00000 -0.00025 -0.00004 0.27707 X86 -8.51038 0.00000 0.00000 -0.00239 -0.00262 -8.51300 Y86 -9.09716 0.00000 0.00000 0.00218 0.00213 -9.09502 Z86 2.01790 0.00000 0.00000 0.00606 0.00599 2.02388 X87 3.50894 0.00000 0.00000 0.00181 0.00122 3.51016 Y87 -9.33652 0.00000 0.00000 -0.00193 -0.00147 -9.33799 Z87 -2.68084 0.00000 0.00000 0.00637 0.00534 -2.67550 X88 2.15928 0.00000 0.00000 0.00233 0.00178 2.16106 Y88 -10.88412 0.00000 0.00000 -0.00201 -0.00159 -10.88571 Z88 -2.45453 0.00000 0.00000 0.00895 0.00793 -2.44660 X89 4.35475 0.00000 0.00000 0.00032 -0.00042 4.35432 Y89 -9.52085 0.00000 0.00000 -0.00367 -0.00307 -9.52393 Z89 -4.55765 0.00000 0.00000 0.00588 0.00476 -4.55288 X90 4.99266 0.00000 0.00000 0.00300 0.00252 4.99517 Y90 -9.58476 0.00000 0.00000 -0.00016 0.00026 -9.58451 Z90 -1.26223 0.00000 0.00000 0.00545 0.00428 -1.25795 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.031681 0.001800 NO RMS Displacement 0.004619 0.001200 NO Predicted change in Energy=-9.838486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.438237 0.492399 -0.100753 2 17 0 1.345544 1.468459 3.661183 3 8 0 -0.316781 -0.885800 0.868159 4 8 0 1.984431 -0.608197 -0.179990 5 7 0 -0.910748 1.690969 0.618305 6 7 0 1.502353 2.082484 -0.089212 7 6 0 -1.585816 -1.093986 1.139305 8 6 0 -2.049009 -2.425333 1.350554 9 6 0 -3.381540 -2.586448 1.685119 10 1 0 -3.765991 -3.585626 1.843269 11 6 0 -4.279712 -1.518392 1.831654 12 6 0 -3.836232 -0.240051 1.630087 13 1 0 -4.504788 0.607494 1.731278 14 6 0 -2.496441 -0.016036 1.262365 15 6 0 -2.048398 1.327886 1.116494 16 1 0 -2.720307 2.098359 1.488850 17 6 0 -0.455223 3.081102 0.828477 18 1 0 -0.026406 3.086724 1.838890 19 6 0 -1.500792 4.185357 0.713319 20 1 0 -2.305097 4.049360 1.438238 21 1 0 -1.950365 4.167080 -0.286107 22 6 0 -0.831009 5.540633 0.963023 23 1 0 -0.490625 5.582021 2.004051 24 1 0 -1.567134 6.337829 0.837343 25 6 0 0.357504 5.768726 0.030809 26 1 0 0.845505 6.717168 0.266162 27 1 0 -0.000492 5.843513 -1.002595 28 6 0 1.383232 4.634095 0.121300 29 1 0 2.176793 4.811809 -0.608086 30 1 0 1.840879 4.613813 1.117426 31 6 0 0.687749 3.305987 -0.146105 32 1 0 0.272783 3.339663 -1.161379 33 6 0 2.794282 2.132735 -0.167559 34 1 0 3.256970 3.116785 -0.177367 35 6 0 3.694994 1.036751 -0.273840 36 6 0 5.072033 1.339544 -0.373493 37 1 0 5.388531 2.375810 -0.317371 38 6 0 5.982739 0.336270 -0.546701 39 6 0 5.527106 -0.991449 -0.648067 40 1 0 6.271295 -1.760216 -0.812491 41 6 0 4.197665 -1.352685 -0.557652 42 6 0 3.238716 -0.308923 -0.333791 43 8 0 -0.073829 0.386557 -1.602944 44 1 0 7.041165 0.551118 -0.623809 45 1 0 -5.311085 -1.713666 2.096457 46 6 0 -2.326131 1.447249 -2.101828 47 6 0 -1.104500 1.315226 -2.776625 48 1 0 -2.566858 2.431631 -1.711868 49 1 0 -0.534312 2.237698 -2.831953 50 6 0 -0.892722 0.428467 -3.972265 51 1 0 -1.466343 -0.494368 -3.928218 52 1 0 -1.195270 0.979507 -4.867057 53 1 0 0.167481 0.188031 -4.065559 54 6 0 -3.311133 0.434097 -1.881401 55 6 0 -3.004222 -0.941968 -1.871094 56 6 0 -4.633818 0.833758 -1.599769 57 6 0 -3.997353 -1.876234 -1.638483 58 1 0 -1.979883 -1.268071 -1.997695 59 6 0 -5.625486 -0.106713 -1.402719 60 1 0 -4.869816 1.891646 -1.562278 61 6 0 -5.308553 -1.464339 -1.422510 62 1 0 -3.747681 -2.929752 -1.607663 63 1 0 -6.643388 0.210712 -1.212087 64 1 0 -6.083141 -2.201709 -1.247610 65 6 0 3.741914 -2.808873 -0.710009 66 6 0 -1.099541 -3.619436 1.210096 67 6 0 2.766953 -2.920700 -1.898731 68 1 0 2.415194 -3.952735 -1.994277 69 1 0 1.900418 -2.274529 -1.765661 70 1 0 3.270842 -2.645314 -2.830558 71 6 0 3.059361 -3.277622 0.586038 72 1 0 2.190975 -2.664577 0.812727 73 1 0 2.728888 -4.315881 0.480491 74 1 0 3.758797 -3.227432 1.426716 75 6 0 -0.454287 -3.617218 -0.188928 76 1 0 -1.225984 -3.691436 -0.962247 77 1 0 0.131616 -2.717252 -0.361078 78 1 0 0.211057 -4.479678 -0.291957 79 6 0 -0.026569 -3.537275 2.311658 80 1 0 0.525385 -2.599636 2.258345 81 1 0 -0.494042 -3.612130 3.298300 82 1 0 0.684528 -4.362123 2.206584 83 6 0 4.917897 -3.754998 -0.987535 84 1 0 5.445300 -3.496893 -1.910657 85 1 0 5.639592 -3.764880 -0.165416 86 1 0 4.533312 -4.772298 -1.100052 87 6 0 -1.833276 -4.957709 1.372356 88 1 0 -1.114333 -5.771560 1.246255 89 1 0 -2.281434 -5.066569 2.364080 90 1 0 -2.616799 -5.086813 0.619572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0897405 0.0720250 0.0535892 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6998.7653929806 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 6998.6522347737 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 -0.000426 0.000216 Ang= 0.06 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79598403. Iteration 1 A*A^-1 deviation from unit magnitude is 1.31D-14 for 5147. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 3772 930. Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 5147. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 5117 5041. Error on total polarization charges = 0.02283 SCF Done: E(RwB97XD) = -3383.94051833 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000011043 -0.000005910 0.000039598 2 17 0.000004072 -0.000006211 0.000046846 3 8 -0.000014282 0.000019922 -0.000048863 4 8 -0.000004393 0.000004875 0.000012731 5 7 -0.000008942 0.000009994 -0.000018748 6 7 -0.000008336 0.000001117 0.000025369 7 6 0.000022235 -0.000002683 -0.000006666 8 6 0.000001545 -0.000000339 0.000001252 9 6 0.000002738 0.000004455 0.000003419 10 1 0.000001268 0.000000216 0.000001775 11 6 -0.000001711 -0.000004578 -0.000001767 12 6 -0.000004853 0.000004786 -0.000001030 13 1 -0.000002817 -0.000000687 -0.000000053 14 6 -0.000000196 -0.000005282 0.000000409 15 6 0.000000311 0.000003658 -0.000007606 16 1 0.000000101 -0.000002577 0.000000445 17 6 -0.000002426 0.000002528 -0.000001210 18 1 -0.000012091 -0.000000402 -0.000037868 19 6 -0.000002976 -0.000001426 -0.000001622 20 1 -0.000002014 0.000000769 -0.000001919 21 1 0.000000179 0.000001690 -0.000002969 22 6 -0.000004165 -0.000000322 -0.000005527 23 1 -0.000002314 -0.000000914 -0.000001993 24 1 -0.000002218 0.000000088 -0.000003757 25 6 -0.000005927 -0.000001624 -0.000003858 26 1 -0.000001787 -0.000002074 -0.000002185 27 1 -0.000002146 0.000000268 -0.000004806 28 6 -0.000003232 -0.000001816 -0.000004846 29 1 -0.000000664 -0.000000786 -0.000002062 30 1 0.000000055 -0.000002584 0.000002319 31 6 -0.000004279 -0.000004392 0.000001603 32 1 -0.000007217 0.000003176 -0.000010613 33 6 0.000024799 -0.000002719 -0.000018848 34 1 -0.000000365 -0.000002442 -0.000000841 35 6 -0.000002553 -0.000009105 0.000000489 36 6 0.000010410 -0.000002330 0.000001603 37 1 0.000003394 -0.000006288 0.000001025 38 6 -0.000000212 -0.000017312 0.000003267 39 6 0.000006843 0.000001799 0.000001484 40 1 0.000000019 -0.000003153 0.000002115 41 6 -0.000006580 -0.000003071 0.000003907 42 6 -0.000003444 0.000005034 -0.000003393 43 8 0.000005725 0.000006578 0.000003427 44 1 0.000007697 -0.000005441 0.000002115 45 1 -0.000003474 0.000000630 0.000001736 46 6 0.000006076 -0.000001156 -0.000002793 47 6 -0.000006399 0.000000556 -0.000001102 48 1 -0.000001286 -0.000000850 0.000000081 49 1 0.000002391 -0.000003781 -0.000001123 50 6 0.000010177 0.000004791 0.000005689 51 1 -0.000004732 0.000013506 0.000002357 52 1 -0.000004251 -0.000002179 -0.000012275 53 1 0.000001490 -0.000000586 0.000000543 54 6 -0.000004303 0.000003161 -0.000000681 55 6 0.000004833 0.000004237 0.000006941 56 6 0.000003350 0.000002710 -0.000002823 57 6 0.000001154 0.000004640 0.000004128 58 1 0.000002187 0.000002861 0.000002891 59 6 -0.000002773 0.000005897 -0.000001643 60 1 0.000000446 -0.000001496 -0.000002155 61 6 0.000000211 0.000003068 0.000002423 62 1 0.000000943 0.000002757 0.000002272 63 1 -0.000000246 0.000000532 -0.000001490 64 1 -0.000001824 0.000002170 0.000001080 65 6 0.000002647 0.000000123 0.000000295 66 6 0.000004241 -0.000001479 0.000002129 67 6 0.000000418 -0.000005999 0.000004160 68 1 -0.000002604 0.000009645 -0.000000092 69 1 0.000000838 -0.000001326 0.000003202 70 1 0.000004959 -0.000003961 -0.000007964 71 6 -0.000003744 -0.000004933 0.000004197 72 1 0.000000161 -0.000001657 0.000001513 73 1 -0.000002913 0.000008858 0.000000068 74 1 0.000004948 -0.000002322 0.000007791 75 6 0.000001808 -0.000000079 0.000002512 76 1 -0.000007932 -0.000007510 -0.000006417 77 1 0.000000128 0.000003707 0.000000708 78 1 0.000007572 0.000004348 0.000002694 79 6 0.000001221 -0.000005760 0.000003490 80 1 -0.000002874 0.000006201 0.000000290 81 1 0.000002095 -0.000002433 -0.000001404 82 1 0.000003116 0.000000316 0.000001772 83 6 -0.000002157 -0.000009323 0.000005710 84 1 0.000004835 -0.000004377 -0.000006426 85 1 0.000004197 -0.000001950 0.000005621 86 1 -0.000002754 0.000007349 0.000000077 87 6 0.000004128 -0.000003322 0.000003646 88 1 0.000004099 0.000002041 0.000002209 89 1 0.000000877 -0.000002256 0.000002268 90 1 0.000000511 0.000000147 0.000001744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048863 RMS 0.000007573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20861 0.00007 0.00018 0.00022 0.00039 Eigenvalues --- 0.00045 0.00056 0.00074 0.00079 0.00106 Eigenvalues --- 0.00116 0.00126 0.00143 0.00164 0.00167 Eigenvalues --- 0.00179 0.00189 0.00222 0.00262 0.00275 Eigenvalues --- 0.00291 0.00314 0.00333 0.00347 0.00372 Eigenvalues --- 0.00434 0.00440 0.00482 0.00508 0.00559 Eigenvalues --- 0.00572 0.00586 0.00636 0.00671 0.00776 Eigenvalues --- 0.00801 0.00866 0.00919 0.00976 0.01109 Eigenvalues --- 0.01189 0.01253 0.01280 0.01301 0.01328 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01963 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02596 0.02858 Eigenvalues --- 0.03071 0.03297 0.03358 0.03529 0.03630 Eigenvalues --- 0.03723 0.03870 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04942 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06579 0.06729 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08316 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09926 0.10215 0.10453 0.10667 0.10768 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11075 0.11155 0.11238 0.11361 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13425 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19582 0.19928 Eigenvalues --- 0.19949 0.20090 0.20503 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24532 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28964 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37392 0.39414 0.40768 0.41312 0.41813 Eigenvalues --- 0.42231 0.42439 0.44044 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49443 0.51547 0.52267 Eigenvalues --- 0.54222 0.59162 0.60367 0.61310 0.62005 Eigenvalues --- 0.62765 0.63276 0.66211 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70732 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74058 0.75687 Eigenvalues --- 0.76301 0.76924 0.77205 0.79051 0.79935 Eigenvalues --- 0.80254 0.80685 0.80888 0.81127 0.81416 Eigenvalues --- 0.81472 0.82444 0.82931 0.83168 0.83820 Eigenvalues --- 0.83901 0.84605 0.85288 0.85647 0.86803 Eigenvalues --- 0.87227 0.87391 0.87458 0.87614 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14955 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29901 1.35354 1.36658 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47297 -0.46795 -0.39873 0.39372 -0.32973 Y43 Z46 Z48 Y46 Z4 1 0.24500 -0.10182 0.08850 -0.08675 0.07798 RFO step: Lambda0=3.334432730D-10 Lambda=-1.21885419D-06. Linear search not attempted -- option 19 set. TrRot= -0.000496 -0.000194 0.000289 -0.097170 0.000119 0.097207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83665 -0.00001 0.00000 0.00085 0.00035 -0.83630 Y1 0.91359 -0.00001 0.00000 -0.00019 -0.00042 0.91317 Z1 0.19843 0.00004 0.00000 -0.00038 0.00002 0.19845 X2 -2.57682 0.00000 0.00000 -0.03071 -0.03213 -2.60894 Y2 2.80409 -0.00001 0.00000 -0.01321 -0.01342 2.79067 Z2 -6.89226 0.00005 0.00000 0.02960 0.03023 -6.86203 X3 0.60149 -0.00001 0.00000 0.00025 -0.00038 0.60111 Y3 -1.66788 0.00002 0.00000 0.00018 0.00003 -1.66785 Z3 -1.65601 -0.00005 0.00000 -0.00166 -0.00146 -1.65746 X4 -3.74601 0.00000 0.00000 0.00059 0.00018 -3.74583 Y4 -1.18444 0.00000 0.00000 0.00022 -0.00012 -1.18456 Z4 0.33768 0.00001 0.00000 0.00028 0.00100 0.33868 X5 1.69644 -0.00001 0.00000 0.00065 -0.00010 1.69634 Y5 3.20412 0.00001 0.00000 0.00004 -0.00008 3.20404 Z5 -1.14764 -0.00002 0.00000 -0.00101 -0.00088 -1.14852 X6 -2.86510 -0.00001 0.00000 0.00168 0.00106 -2.86404 Y6 3.90666 0.00000 0.00000 0.00030 0.00000 3.90666 Z6 0.20451 0.00003 0.00000 0.00220 0.00287 0.20738 X7 3.00080 0.00002 0.00000 0.00033 -0.00035 3.00045 Y7 -2.04318 0.00000 0.00000 -0.00004 -0.00010 -2.04328 Z7 -2.17639 -0.00001 0.00000 -0.00110 -0.00119 -2.17758 X8 3.88995 0.00000 0.00000 0.00059 -0.00005 3.88991 Y8 -4.55066 0.00000 0.00000 -0.00022 -0.00024 -4.55089 Z8 -2.59728 0.00000 0.00000 0.00042 0.00020 -2.59708 X9 6.40848 0.00000 0.00000 0.00045 -0.00025 6.40823 Y9 -4.83536 0.00000 0.00000 -0.00027 -0.00019 -4.83554 Z9 -3.23705 0.00000 0.00000 -0.00006 -0.00059 -3.23764 X10 7.14538 0.00000 0.00000 0.00061 -0.00005 7.14533 Y10 -6.71682 0.00000 0.00000 -0.00037 -0.00025 -6.71708 Z10 -3.55232 0.00000 0.00000 0.00090 0.00027 -3.55205 X11 8.09338 0.00000 0.00000 0.00008 -0.00073 8.09265 Y11 -2.80499 0.00000 0.00000 -0.00020 -0.00006 -2.80504 Z11 -3.50145 0.00000 0.00000 -0.00175 -0.00245 -3.50390 X12 7.24202 0.00000 0.00000 -0.00002 -0.00087 7.24115 Y12 -0.39731 0.00000 0.00000 -0.00009 0.00002 -0.39729 Z12 -3.09974 0.00000 0.00000 -0.00251 -0.00308 -3.10281 X13 8.49562 0.00000 0.00000 -0.00019 -0.00111 8.49451 Y13 1.21315 0.00000 0.00000 -0.00007 0.00009 1.21324 Z13 -3.28086 0.00000 0.00000 -0.00341 -0.00411 -3.28497 X14 4.70921 0.00000 0.00000 0.00017 -0.00061 4.70860 Y14 0.00567 -0.00001 0.00000 -0.00002 -0.00001 0.00566 Z14 -2.39634 0.00000 0.00000 -0.00195 -0.00222 -2.39856 X15 3.84828 0.00000 0.00000 0.00021 -0.00063 3.84765 Y15 2.53806 0.00000 0.00000 0.00003 0.00000 2.53806 Z15 -2.09887 -0.00001 0.00000 -0.00194 -0.00207 -2.10094 X16 5.10800 0.00000 0.00000 -0.00001 -0.00098 5.10702 Y16 4.00697 0.00000 0.00000 -0.00001 0.00002 4.00698 Z16 -2.79358 0.00000 0.00000 -0.00243 -0.00270 -2.79627 X17 0.81946 0.00000 0.00000 0.00074 -0.00015 0.81931 Y17 5.82905 0.00000 0.00000 0.00026 0.00011 5.82917 Z17 -1.52225 0.00000 0.00000 0.00028 0.00054 -1.52171 X18 0.00507 -0.00001 0.00000 -0.00072 -0.00183 0.00324 Y18 5.85001 0.00000 0.00000 0.00121 0.00105 5.85106 Z18 -3.42985 -0.00004 0.00000 0.00086 0.00121 -3.42864 X19 2.78352 0.00000 0.00000 0.00127 0.00033 2.78385 Y19 7.92555 0.00000 0.00000 -0.00023 -0.00030 7.92525 Z19 -1.29217 0.00000 0.00000 0.00021 0.00026 -1.29191 X20 4.30204 0.00000 0.00000 0.00039 -0.00071 4.30134 Y20 7.68829 0.00000 0.00000 0.00025 0.00025 7.68854 Z20 -2.66716 0.00000 0.00000 -0.00083 -0.00096 -2.66812 X21 3.63722 0.00000 0.00000 0.00246 0.00174 3.63896 Y21 7.88107 0.00000 0.00000 -0.00154 -0.00160 7.87947 Z21 0.59440 0.00000 0.00000 -0.00037 -0.00042 0.59398 X22 1.50189 0.00000 0.00000 0.00162 0.00053 1.50242 Y22 10.48284 0.00000 0.00000 0.00038 0.00026 10.48310 Z22 -1.74118 -0.00001 0.00000 0.00261 0.00284 -1.73834 X23 0.85410 0.00000 0.00000 0.00059 -0.00073 0.85336 Y23 10.57282 0.00000 0.00000 0.00185 0.00173 10.57455 Z23 -3.70644 0.00000 0.00000 0.00303 0.00334 -3.70310 X24 2.88463 0.00000 0.00000 0.00213 0.00101 2.88564 Y24 11.99552 0.00000 0.00000 -0.00013 -0.00020 11.99532 Z24 -1.49461 0.00000 0.00000 0.00286 0.00295 -1.49166 X25 -0.74287 -0.00001 0.00000 0.00269 0.00179 -0.74108 Y25 10.88678 0.00000 0.00000 -0.00017 -0.00039 10.88638 Z25 0.02839 0.00000 0.00000 0.00408 0.00458 0.03298 X26 -1.67644 0.00000 0.00000 0.00284 0.00183 -1.67461 Y26 12.67710 0.00000 0.00000 0.00028 0.00003 12.67713 Z26 -0.40028 0.00000 0.00000 0.00562 0.00625 -0.39403 X27 -0.06311 0.00000 0.00000 0.00377 0.00310 -0.06001 Y27 11.01664 0.00000 0.00000 -0.00143 -0.00165 11.01498 Z27 1.98091 0.00000 0.00000 0.00378 0.00420 1.98512 X28 -2.66901 0.00000 0.00000 0.00220 0.00136 -2.66764 Y28 8.73273 0.00000 0.00000 0.00031 0.00002 8.73276 Z28 -0.15561 0.00000 0.00000 0.00388 0.00458 -0.15102 X29 -4.16767 0.00000 0.00000 0.00286 0.00218 -4.16549 Y29 9.04887 0.00000 0.00000 -0.00027 -0.00063 9.04825 Z29 1.22841 0.00000 0.00000 0.00473 0.00561 1.23402 X30 -3.53753 0.00000 0.00000 0.00137 0.00031 -3.53722 Y30 8.70421 0.00000 0.00000 0.00150 0.00120 8.70541 Z30 -2.03648 0.00000 0.00000 0.00426 0.00507 -2.03141 X31 -1.33904 0.00000 0.00000 0.00203 0.00134 -1.33770 Y31 6.22680 0.00000 0.00000 -0.00012 -0.00036 6.22644 Z31 0.32716 0.00000 0.00000 0.00194 0.00246 0.32962 X32 -0.55124 -0.00001 0.00000 0.00343 0.00297 -0.54827 Y32 6.27988 0.00000 0.00000 -0.00081 -0.00105 6.27883 Z32 2.24458 -0.00001 0.00000 0.00133 0.00175 2.24634 X33 -5.30669 0.00002 0.00000 0.00162 0.00102 -5.30568 Y33 3.98614 0.00000 0.00000 0.00075 0.00035 3.98649 Z33 0.35830 -0.00002 0.00000 -0.00157 -0.00061 0.35769 X34 -6.19186 0.00000 0.00000 0.00180 0.00114 -6.19072 Y34 5.84037 0.00000 0.00000 0.00085 0.00042 5.84079 Z34 0.39333 0.00000 0.00000 -0.00273 -0.00164 0.39169 X35 -6.99624 0.00000 0.00000 0.00092 0.00042 -6.99582 Y35 1.90357 -0.00001 0.00000 0.00090 0.00044 1.90401 Z35 0.54623 0.00000 0.00000 -0.00465 -0.00351 0.54271 X36 -9.60136 0.00001 0.00000 0.00069 0.00019 -9.60118 Y36 2.45901 0.00000 0.00000 0.00128 0.00072 2.45973 Z36 0.74438 0.00000 0.00000 -0.00947 -0.00802 0.73637 X37 -10.21111 0.00000 0.00000 0.00113 0.00055 -10.21056 Y37 4.41450 -0.00001 0.00000 0.00133 0.00075 4.41526 Z37 0.65505 0.00000 0.00000 -0.01103 -0.00949 0.64556 X38 -11.31056 0.00000 0.00000 -0.00024 -0.00063 -11.31119 Y38 0.55052 -0.00002 0.00000 0.00160 0.00098 0.55150 Z38 1.06021 0.00000 0.00000 -0.01223 -0.01060 1.04961 X39 -10.43449 0.00001 0.00000 -0.00090 -0.00118 -10.43567 Y39 -1.95486 0.00000 0.00000 0.00161 0.00102 -1.95384 Z39 1.23015 0.00000 0.00000 -0.00963 -0.00812 1.22202 X40 -11.83164 0.00000 0.00000 -0.00162 -0.00181 -11.83345 Y40 -3.41824 0.00000 0.00000 0.00191 0.00126 -3.41698 Z40 1.53223 0.00000 0.00000 -0.01150 -0.00985 1.52238 X41 -7.91863 -0.00001 0.00000 -0.00064 -0.00092 -7.91955 Y41 -2.62139 0.00000 0.00000 0.00127 0.00077 -2.62062 Z41 1.04876 0.00000 0.00000 -0.00485 -0.00366 1.04510 X42 -6.11892 0.00000 0.00000 0.00029 -0.00011 -6.11902 Y42 -0.63510 0.00001 0.00000 0.00080 0.00037 -0.63473 Z42 0.63763 0.00000 0.00000 -0.00300 -0.00200 0.63563 X43 0.13810 0.00001 0.00000 0.00194 0.00178 0.13987 Y43 0.69683 0.00001 0.00000 -0.00167 -0.00189 0.69494 Z43 3.03351 0.00000 0.00000 -0.00082 -0.00054 3.03297 X44 -13.31272 0.00001 0.00000 -0.00047 -0.00086 -13.31358 Y44 0.94363 -0.00001 0.00000 0.00193 0.00123 0.94486 Z44 1.21322 0.00000 0.00000 -0.01618 -0.01431 1.19891 X45 10.04346 0.00000 0.00000 -0.00007 -0.00092 10.04254 Y45 -3.15861 0.00000 0.00000 -0.00023 -0.00001 -3.15862 Z45 -4.00874 0.00000 0.00000 -0.00222 -0.00315 -4.01190 X46 4.38451 0.00001 0.00000 0.00063 0.00050 4.38501 Y46 2.71864 0.00000 0.00000 -0.00037 -0.00045 2.71819 Z46 3.98339 0.00000 0.00000 -0.00013 -0.00033 3.98306 X47 2.08013 -0.00001 0.00000 0.00089 0.00092 2.08105 Y47 2.44557 0.00000 0.00000 -0.00199 -0.00216 2.44340 Z47 5.26127 0.00000 0.00000 -0.00002 0.00006 5.26133 X48 4.82700 0.00000 0.00000 -0.00056 -0.00084 4.82616 Y48 4.58725 0.00000 0.00000 0.00001 -0.00004 4.58721 Z48 3.26028 0.00000 0.00000 0.00018 -0.00005 3.26023 X49 0.99268 0.00000 0.00000 0.00004 0.00002 0.99271 Y49 4.18157 0.00000 0.00000 -0.00260 -0.00282 4.17875 Z49 5.38181 0.00000 0.00000 0.00074 0.00096 5.38278 X50 1.69445 0.00001 0.00000 0.00181 0.00217 1.69662 Y50 0.74973 0.00000 0.00000 -0.00291 -0.00313 0.74660 Z50 7.50819 0.00001 0.00000 -0.00058 -0.00048 7.50771 X51 2.78843 0.00000 0.00000 0.00339 0.00381 2.79224 Y51 -0.98709 0.00001 0.00000 -0.00159 -0.00177 -0.98886 Z51 7.40894 0.00000 0.00000 -0.00056 -0.00061 7.40833 X52 2.26362 0.00000 0.00000 0.00018 0.00070 2.26432 Y52 1.78099 0.00000 0.00000 -0.00287 -0.00309 1.77790 Z52 9.20611 -0.00001 0.00000 -0.00035 -0.00030 9.20581 X53 -0.30598 0.00000 0.00000 0.00238 0.00279 -0.30320 Y53 0.28226 0.00000 0.00000 -0.00497 -0.00526 0.27700 Z53 7.68498 0.00000 0.00000 -0.00114 -0.00081 7.68417 X54 6.25617 0.00000 0.00000 0.00159 0.00148 6.25765 Y54 0.81835 0.00000 0.00000 0.00080 0.00079 0.81915 Z54 3.54790 0.00000 0.00000 -0.00093 -0.00137 3.54653 X55 5.69136 0.00000 0.00000 0.00319 0.00317 5.69453 Y55 -1.78515 0.00000 0.00000 0.00048 0.00045 -1.78470 Z55 3.50904 0.00001 0.00000 -0.00081 -0.00122 3.50782 X56 8.75011 0.00000 0.00000 0.00096 0.00076 8.75088 Y56 1.59242 0.00000 0.00000 0.00233 0.00242 1.59484 Z56 3.01658 0.00000 0.00000 -0.00164 -0.00237 3.01421 X57 7.57746 0.00000 0.00000 0.00410 0.00410 7.58156 Y57 -3.53610 0.00000 0.00000 0.00164 0.00170 -3.53441 Z57 3.05168 0.00000 0.00000 -0.00142 -0.00207 3.04961 X58 3.75978 0.00000 0.00000 0.00365 0.00369 3.76346 Y58 -2.41460 0.00000 0.00000 -0.00069 -0.00079 -2.41539 Z58 3.74735 0.00000 0.00000 -0.00032 -0.00050 3.74685 X59 10.63366 0.00000 0.00000 0.00190 0.00172 10.63538 Y59 -0.17081 0.00001 0.00000 0.00349 0.00366 -0.16715 Z59 2.62633 0.00000 0.00000 -0.00233 -0.00330 2.62303 X60 9.18425 0.00000 0.00000 -0.00026 -0.00054 9.18371 Y60 3.59461 0.00000 0.00000 0.00258 0.00269 3.59730 Z60 2.96064 0.00000 0.00000 -0.00168 -0.00243 2.95820 X61 10.04982 0.00000 0.00000 0.00348 0.00339 10.05322 Y61 -2.74003 0.00000 0.00000 0.00315 0.00330 -2.73673 Z61 2.64465 0.00000 0.00000 -0.00220 -0.00313 2.64153 X62 7.11717 0.00000 0.00000 0.00529 0.00535 7.12252 Y62 -5.52917 0.00000 0.00000 0.00139 0.00142 -5.52775 Z62 2.97865 0.00000 0.00000 -0.00137 -0.00199 2.97666 X63 12.55292 0.00000 0.00000 0.00140 0.00116 12.55408 Y63 0.44312 0.00000 0.00000 0.00466 0.00490 0.44803 Z63 2.26691 0.00000 0.00000 -0.00295 -0.00414 2.26277 X64 11.52100 0.00000 0.00000 0.00420 0.00413 11.52513 Y64 -4.12221 0.00000 0.00000 0.00406 0.00427 -4.11793 Z64 2.30014 0.00000 0.00000 -0.00273 -0.00386 2.29628 X65 -7.04072 0.00000 0.00000 -0.00149 -0.00163 -7.04235 Y65 -5.37028 0.00000 0.00000 0.00130 0.00083 -5.36945 Z65 1.31313 0.00000 0.00000 -0.00190 -0.00084 1.31229 X66 2.10949 0.00000 0.00000 0.00100 0.00048 2.10998 Y66 -6.81968 0.00000 0.00000 -0.00033 -0.00042 -6.82010 Z66 -2.34604 0.00000 0.00000 0.00238 0.00234 -2.34370 X67 -5.19241 0.00000 0.00000 -0.00396 -0.00383 -5.19625 Y67 -5.58854 -0.00001 0.00000 0.00242 0.00199 -5.58655 Z67 3.55397 0.00000 0.00000 0.00023 0.00107 3.55504 X68 -4.51593 0.00000 0.00000 -0.00543 -0.00520 -4.52113 Y68 -7.53624 0.00001 0.00000 0.00216 0.00176 -7.53449 Z68 3.71774 0.00000 0.00000 0.00292 0.00366 3.72139 X69 -3.56259 0.00000 0.00000 -0.00291 -0.00286 -3.56545 Y69 -4.35594 0.00000 0.00000 0.00110 0.00074 -4.35520 Z69 3.30883 0.00000 0.00000 0.00067 0.00133 3.31016 X70 -6.14397 0.00000 0.00000 -0.00546 -0.00514 -6.14911 Y70 -5.08765 0.00000 0.00000 0.00481 0.00433 -5.08333 Z70 5.32088 -0.00001 0.00000 -0.00128 -0.00032 5.32056 X71 -5.75085 0.00000 0.00000 0.00109 0.00069 -5.75016 Y71 -6.22914 0.00000 0.00000 -0.00066 -0.00106 -6.23020 Z71 -1.14561 0.00000 0.00000 0.00020 0.00109 -1.14451 X72 -4.11754 0.00000 0.00000 0.00131 0.00082 -4.11672 Y72 -5.05771 0.00000 0.00000 -0.00073 -0.00106 -5.05877 Z72 -1.56816 0.00000 0.00000 0.00086 0.00158 -1.56659 X73 -5.11448 0.00000 0.00000 0.00128 0.00098 -5.11350 Y73 -8.18899 0.00001 0.00000 -0.00036 -0.00074 -8.18973 Z73 -0.96296 0.00000 0.00000 0.00257 0.00337 -0.95959 X74 -7.07644 0.00000 0.00000 0.00270 0.00211 -7.07434 Y74 -6.12950 0.00000 0.00000 -0.00229 -0.00272 -6.13222 Z74 -2.73075 0.00001 0.00000 -0.00122 -0.00017 -2.73092 X75 0.89566 0.00000 0.00000 0.00104 0.00083 0.89650 Y75 -6.84352 0.00000 0.00000 0.00147 0.00131 -6.84221 Z75 0.30017 0.00000 0.00000 0.00243 0.00253 0.30270 X76 2.35781 -0.00001 0.00000 0.00106 0.00103 2.35883 Y76 -6.98677 -0.00001 0.00000 0.00187 0.00174 -6.98503 Z76 1.75739 -0.00001 0.00000 0.00241 0.00234 1.75972 X77 -0.22077 0.00000 0.00000 0.00129 0.00106 -0.21971 Y77 -5.15197 0.00000 0.00000 0.00180 0.00159 -5.15038 Z77 0.64119 0.00000 0.00000 0.00165 0.00190 0.64309 X78 -0.35170 0.00001 0.00000 0.00083 0.00071 -0.35099 Y78 -8.48216 0.00000 0.00000 0.00177 0.00155 -8.48061 Z78 0.48453 0.00000 0.00000 0.00339 0.00363 0.48816 X79 0.07665 0.00000 0.00000 0.00097 0.00020 0.07685 Y79 -6.65987 -0.00001 0.00000 -0.00231 -0.00245 -6.66232 Z79 -4.42225 0.00000 0.00000 0.00228 0.00248 -4.41977 X80 -0.97652 0.00000 0.00000 0.00096 0.00013 -0.97638 Y80 -4.89498 0.00001 0.00000 -0.00219 -0.00237 -4.89735 Z80 -4.30536 0.00000 0.00000 0.00076 0.00111 -4.30425 X81 0.95696 0.00000 0.00000 0.00096 -0.00003 0.95693 Y81 -6.78141 0.00000 0.00000 -0.00396 -0.00404 -6.78545 Z81 -6.28960 0.00000 0.00000 0.00238 0.00248 -6.28712 X82 -1.25758 0.00000 0.00000 0.00104 0.00034 -1.25724 Y82 -8.22797 0.00000 0.00000 -0.00219 -0.00238 -8.23035 Z82 -4.23328 0.00000 0.00000 0.00371 0.00405 -4.22922 X83 -9.25142 0.00000 0.00000 -0.00243 -0.00245 -9.25387 Y83 -7.17528 -0.00001 0.00000 0.00214 0.00158 -7.17370 Z83 1.82796 0.00001 0.00000 -0.00298 -0.00168 1.82628 X84 -10.24725 0.00000 0.00000 -0.00447 -0.00429 -10.25155 Y84 -6.70717 0.00000 0.00000 0.00392 0.00330 -6.70387 Z84 3.57824 -0.00001 0.00000 -0.00463 -0.00321 3.57504 X85 -10.61834 0.00000 0.00000 -0.00056 -0.00076 -10.61910 Y85 -7.18967 0.00000 0.00000 0.00097 0.00038 -7.18929 Z85 0.27707 0.00001 0.00000 -0.00459 -0.00313 0.27394 X86 -8.51300 0.00000 0.00000 -0.00302 -0.00294 -8.51594 Y86 -9.09502 0.00001 0.00000 0.00220 0.00167 -9.09335 Z86 2.02388 0.00000 0.00000 -0.00037 0.00082 2.02470 X87 3.51016 0.00000 0.00000 0.00143 0.00096 3.51112 Y87 -9.33799 0.00000 0.00000 -0.00039 -0.00043 -9.33841 Z87 -2.67550 0.00000 0.00000 0.00454 0.00430 -2.67120 X88 2.16106 0.00000 0.00000 0.00179 0.00141 2.16248 Y88 -10.88571 0.00000 0.00000 -0.00043 -0.00051 -10.88622 Z88 -2.44660 0.00000 0.00000 0.00643 0.00634 -2.44026 X89 4.35432 0.00000 0.00000 0.00101 0.00033 4.35465 Y89 -9.52393 0.00000 0.00000 -0.00218 -0.00216 -9.52609 Z89 -4.55288 0.00000 0.00000 0.00454 0.00420 -4.54868 X90 4.99517 0.00000 0.00000 0.00179 0.00150 4.99668 Y90 -9.58451 0.00000 0.00000 0.00132 0.00133 -9.58318 Z90 -1.25795 0.00000 0.00000 0.00445 0.00404 -1.25391 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.032125 0.001800 NO RMS Displacement 0.003827 0.001200 NO Predicted change in Energy=-7.211755D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.437405 0.492476 -0.100190 2 17 0 1.364109 1.459195 3.645908 3 8 0 -0.316826 -0.886095 0.868964 4 8 0 1.983543 -0.608041 -0.181555 5 7 0 -0.910842 1.690846 0.620918 6 7 0 1.501295 2.082690 -0.089636 7 6 0 -1.585748 -1.094420 1.140516 8 6 0 -2.049104 -2.425939 1.350360 9 6 0 -3.381358 -2.587141 1.685961 10 1 0 -3.765916 -3.586427 1.843174 11 6 0 -4.279101 -1.519044 1.834717 12 6 0 -3.835541 -0.240568 1.634127 13 1 0 -4.503837 0.607000 1.736819 14 6 0 -2.496070 -0.016432 1.265372 15 6 0 -2.047972 1.327560 1.120110 16 1 0 -2.719420 2.097840 1.493700 17 6 0 -0.455049 3.080898 0.831057 18 1 0 -0.024788 3.086285 1.840886 19 6 0 -1.500831 4.185105 0.717385 20 1 0 -2.304205 4.048967 1.443297 21 1 0 -1.951696 4.166868 -0.281454 22 6 0 -0.830896 5.540457 0.966299 23 1 0 -0.489271 5.581875 2.006913 24 1 0 -1.567268 6.337561 0.841517 25 6 0 0.356465 5.768747 0.032665 26 1 0 0.844661 6.717213 0.267529 27 1 0 -0.002780 5.843613 -1.000295 28 6 0 1.382364 4.634183 0.121810 29 1 0 2.175112 4.811988 -0.608436 30 1 0 1.841108 4.613794 1.117419 31 6 0 0.686623 3.306110 -0.145016 32 1 0 0.270245 3.340156 -1.159669 33 6 0 2.793204 2.133047 -0.166813 34 1 0 3.255913 3.117094 -0.175646 35 6 0 3.694075 1.037092 -0.272809 36 6 0 5.071203 1.339956 -0.370623 37 1 0 5.387632 2.376163 -0.313177 38 6 0 5.982153 0.336848 -0.543658 39 6 0 5.526635 -0.990725 -0.647005 40 1 0 6.270994 -1.759323 -0.811455 41 6 0 4.197077 -1.352018 -0.558477 42 6 0 3.237918 -0.308527 -0.334245 43 8 0 -0.076245 0.386937 -1.601885 44 1 0 7.040675 0.551770 -0.619233 45 1 0 -5.310246 -1.714385 2.100320 46 6 0 -2.328054 1.448948 -2.098900 47 6 0 -1.107021 1.316376 -2.774670 48 1 0 -2.567767 2.433303 -1.708270 49 1 0 -0.536302 2.238495 -2.830153 50 6 0 -0.896638 0.429912 -3.970764 51 1 0 -1.471191 -0.492188 -3.926971 52 1 0 -1.198850 0.981630 -4.865099 53 1 0 0.163172 0.188311 -4.064639 54 6 0 -3.313551 0.436383 -1.878081 55 6 0 -3.007652 -0.939901 -1.868982 56 6 0 -4.635671 0.836829 -1.594912 57 6 0 -4.001237 -1.873587 -1.636019 58 1 0 -1.983681 -1.266665 -1.996757 59 6 0 -5.627826 -0.103040 -1.397472 60 1 0 -4.870863 1.894855 -1.556519 61 6 0 -5.311913 -1.460877 -1.418475 62 1 0 -3.752306 -2.927297 -1.606113 63 1 0 -6.645303 0.214998 -1.205611 64 1 0 -6.086864 -2.197790 -1.243274 65 6 0 3.741490 -2.808010 -0.713084 66 6 0 -1.100099 -3.620119 1.207419 67 6 0 2.767030 -2.918292 -1.902352 68 1 0 2.415853 -3.950335 -1.999793 69 1 0 1.900113 -2.272800 -1.768506 70 1 0 3.271118 -2.641072 -2.833518 71 6 0 3.058383 -3.278593 0.581974 72 1 0 2.190111 -2.665626 0.809311 73 1 0 2.727606 -4.316569 0.474688 74 1 0 3.757538 -3.229940 1.422963 75 6 0 -0.455803 -3.616073 -0.192050 76 1 0 -1.228034 -3.689459 -0.964892 77 1 0 0.129968 -2.715898 -0.363564 78 1 0 0.209472 -4.478387 -0.296621 79 6 0 -0.026358 -3.539893 2.308365 80 1 0 0.525684 -2.602233 2.256128 81 1 0 -0.493172 -3.616233 3.295205 82 1 0 0.684528 -4.364690 2.201496 83 6 0 4.917663 -3.753652 -0.991464 84 1 0 5.445554 -3.494043 -1.913878 85 1 0 5.638917 -3.764820 -0.168987 86 1 0 4.533188 -4.770779 -1.105799 87 6 0 -1.834121 -4.958434 1.368112 88 1 0 -1.115556 -5.772299 1.239973 89 1 0 -2.281404 -5.068860 2.360052 90 1 0 -2.618359 -5.086019 0.615815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0898308 0.0720433 0.0535782 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6999.6360250197 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 6999.5228437495 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000339 -0.000431 0.000093 Ang= -0.06 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79443948. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 5113. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 5140 4830. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 5113. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 4368 2422. Error on total polarization charges = 0.02281 SCF Done: E(RwB97XD) = -3383.94052070 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000019320 0.000016823 -0.000031362 2 17 -0.000027241 0.000014360 0.000043003 3 8 0.000023242 -0.000011114 -0.000003124 4 8 -0.000013199 -0.000002255 0.000016939 5 7 -0.000003178 -0.000009775 0.000011560 6 7 -0.000015217 -0.000013112 -0.000022339 7 6 -0.000005889 0.000002668 0.000005093 8 6 0.000001433 -0.000001927 0.000002245 9 6 0.000002390 0.000000487 -0.000000186 10 1 0.000002629 0.000000515 0.000001532 11 6 0.000000128 0.000002241 0.000002072 12 6 0.000003432 0.000001086 -0.000000376 13 1 -0.000000036 0.000000481 -0.000000867 14 6 -0.000001576 0.000003477 -0.000000130 15 6 -0.000000193 -0.000002574 0.000002848 16 1 -0.000000920 -0.000000693 -0.000000434 17 6 -0.000003197 -0.000004407 -0.000001957 18 1 -0.000001595 -0.000001379 0.000021874 19 6 -0.000005065 0.000007157 -0.000007990 20 1 0.000001342 0.000001716 -0.000007967 21 1 0.000001365 0.000000255 -0.000000198 22 6 -0.000002841 -0.000002393 -0.000006717 23 1 -0.000004241 -0.000000840 -0.000004743 24 1 0.000000353 0.000001100 -0.000005135 25 6 -0.000005676 0.000002425 -0.000005335 26 1 -0.000001201 -0.000003402 -0.000002504 27 1 -0.000000385 0.000000951 -0.000001833 28 6 -0.000003018 -0.000003717 -0.000002671 29 1 -0.000003244 -0.000001527 0.000001789 30 1 -0.000004165 -0.000001441 -0.000002696 31 6 -0.000008236 0.000000543 -0.000000144 32 1 0.000003176 0.000001459 0.000002092 33 6 0.000026811 -0.000005943 -0.000049347 34 1 -0.000000768 -0.000001422 0.000002141 35 6 -0.000005581 0.000002615 0.000003342 36 6 0.000008707 -0.000002421 0.000004215 37 1 0.000001471 -0.000000218 0.000003453 38 6 -0.000002531 -0.000006433 0.000004155 39 6 0.000008510 -0.000005313 0.000003270 40 1 0.000000945 -0.000003410 0.000002324 41 6 -0.000005846 -0.000002140 0.000004186 42 6 0.000008110 -0.000001396 -0.000001083 43 8 -0.000001132 -0.000005226 -0.000001617 44 1 0.000007319 -0.000003507 0.000003335 45 1 0.000003030 0.000000211 0.000001126 46 6 -0.000007343 0.000002820 0.000003336 47 6 0.000004886 0.000010001 0.000002678 48 1 -0.000001952 0.000002120 -0.000003667 49 1 -0.000001423 0.000003926 -0.000001844 50 6 -0.000008618 0.000039918 -0.000044941 51 1 0.000047056 -0.000065657 -0.000004195 52 1 0.000021255 0.000041154 0.000052868 53 1 -0.000050437 -0.000005010 -0.000005288 54 6 0.000004903 0.000004657 -0.000000959 55 6 0.000001403 0.000001049 -0.000003308 56 6 0.000000046 0.000002468 -0.000003690 57 6 0.000000355 0.000004413 0.000001132 58 1 -0.000001920 -0.000000080 0.000004333 59 6 0.000000791 0.000007091 -0.000001453 60 1 0.000001680 0.000004304 -0.000002130 61 6 0.000002663 -0.000000036 0.000000325 62 1 -0.000001741 -0.000004842 0.000002963 63 1 0.000001928 0.000002064 -0.000001193 64 1 -0.000000193 0.000000371 0.000001496 65 6 0.000002653 -0.000001657 0.000001597 66 6 0.000002923 -0.000000068 0.000001851 67 6 0.000002105 -0.000003461 0.000004262 68 1 -0.000000285 0.000001421 -0.000000376 69 1 0.000000873 -0.000000969 0.000001574 70 1 0.000003258 -0.000002988 -0.000001875 71 6 0.000000283 -0.000002032 0.000002567 72 1 -0.000001005 -0.000001355 0.000000500 73 1 -0.000001886 0.000001599 -0.000000819 74 1 0.000001635 -0.000000414 0.000001543 75 6 0.000001000 -0.000000167 0.000001269 76 1 0.000000907 -0.000001359 0.000000265 77 1 0.000000163 0.000008318 -0.000001845 78 1 0.000000371 -0.000000151 0.000000926 79 6 -0.000000258 -0.000004854 0.000001901 80 1 -0.000001826 0.000006747 0.000001077 81 1 0.000002094 -0.000001026 -0.000001864 82 1 0.000001831 0.000000323 0.000000405 83 6 0.000001407 -0.000005747 0.000004033 84 1 0.000003113 -0.000003174 -0.000001288 85 1 0.000001725 -0.000001338 0.000001433 86 1 -0.000000124 -0.000000263 -0.000000215 87 6 0.000002195 -0.000000846 0.000002442 88 1 0.000002106 0.000001610 0.000000672 89 1 0.000001249 -0.000001568 -0.000000127 90 1 0.000001249 0.000000103 0.000001790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065657 RMS 0.000010616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 -0.00023 0.00017 0.00022 0.00038 Eigenvalues --- 0.00045 0.00056 0.00074 0.00079 0.00104 Eigenvalues --- 0.00116 0.00126 0.00144 0.00164 0.00167 Eigenvalues --- 0.00178 0.00190 0.00222 0.00262 0.00275 Eigenvalues --- 0.00291 0.00314 0.00334 0.00347 0.00372 Eigenvalues --- 0.00434 0.00440 0.00479 0.00508 0.00558 Eigenvalues --- 0.00572 0.00586 0.00636 0.00671 0.00776 Eigenvalues --- 0.00801 0.00866 0.00919 0.00976 0.01109 Eigenvalues --- 0.01189 0.01253 0.01280 0.01301 0.01328 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01695 Eigenvalues --- 0.01833 0.01885 0.01963 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02859 Eigenvalues --- 0.03071 0.03296 0.03358 0.03530 0.03630 Eigenvalues --- 0.03723 0.03869 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04942 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06578 0.06729 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08316 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10667 0.10768 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11361 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13425 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19582 0.19928 Eigenvalues --- 0.19949 0.20091 0.20503 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24532 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28964 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37392 0.39414 0.40768 0.41312 0.41813 Eigenvalues --- 0.42232 0.42439 0.44044 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49443 0.51547 0.52268 Eigenvalues --- 0.54222 0.59161 0.60367 0.61310 0.62004 Eigenvalues --- 0.62765 0.63276 0.66211 0.67152 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70732 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74057 0.75687 Eigenvalues --- 0.76301 0.76924 0.77205 0.79051 0.79935 Eigenvalues --- 0.80254 0.80684 0.80888 0.81127 0.81416 Eigenvalues --- 0.81472 0.82444 0.82931 0.83168 0.83820 Eigenvalues --- 0.83901 0.84605 0.85288 0.85647 0.86803 Eigenvalues --- 0.87227 0.87391 0.87458 0.87614 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14955 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29901 1.35354 1.36658 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47297 -0.46794 -0.39874 0.39372 -0.32972 Y43 Z46 Z48 Y46 Z4 1 0.24501 -0.10183 0.08849 -0.08675 0.07798 RFO step: Lambda0=1.396186639D-10 Lambda=-2.36230582D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 TrRot= -0.003063 -0.000560 0.001296 -0.104859 0.000600 0.105059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83630 -0.00002 0.00000 0.00371 0.00058 -0.83572 Y1 0.91317 0.00002 0.00000 -0.00099 -0.00173 0.91144 Z1 0.19845 -0.00003 0.00000 -0.00365 -0.00180 0.19665 X2 -2.60894 -0.00003 0.00000 -0.18429 -0.19193 -2.80087 Y2 2.79067 0.00001 0.00000 -0.03816 -0.03886 2.75181 Z2 -6.86203 0.00004 0.00000 0.13025 0.13339 -6.72864 X3 0.60111 0.00002 0.00000 0.00731 0.00359 0.60470 Y3 -1.66785 -0.00001 0.00000 -0.00505 -0.00538 -1.67324 Z3 -1.65746 0.00000 0.00000 0.00329 0.00412 -1.65334 X4 -3.74583 -0.00001 0.00000 0.00232 -0.00030 -3.74614 Y4 -1.18456 0.00000 0.00000 0.00098 -0.00035 -1.18491 Z4 0.33868 0.00002 0.00000 -0.00451 -0.00105 0.33763 X5 1.69634 0.00000 0.00000 0.00572 0.00133 1.69767 Y5 3.20404 -0.00001 0.00000 -0.00281 -0.00296 3.20108 Z5 -1.14852 0.00001 0.00000 -0.00169 -0.00121 -1.14973 X6 -2.86404 -0.00002 0.00000 0.00727 0.00355 -2.86049 Y6 3.90666 -0.00001 0.00000 0.00063 -0.00051 3.90615 Z6 0.20738 -0.00002 0.00000 0.00095 0.00419 0.21157 X7 3.00045 -0.00001 0.00000 0.00636 0.00241 3.00286 Y7 -2.04328 0.00000 0.00000 -0.00411 -0.00394 -2.04721 Z7 -2.17758 0.00001 0.00000 0.00132 0.00069 -2.17689 X8 3.88991 0.00000 0.00000 0.00690 0.00320 3.89311 Y8 -4.55089 0.00000 0.00000 -0.00443 -0.00405 -4.55494 Z8 -2.59708 0.00000 0.00000 0.00348 0.00216 -2.59492 X9 6.40823 0.00000 0.00000 0.00572 0.00169 6.40992 Y9 -4.83554 0.00000 0.00000 -0.00408 -0.00315 -4.83870 Z9 -3.23764 0.00000 0.00000 -0.00075 -0.00359 -3.24122 X10 7.14533 0.00000 0.00000 0.00617 0.00233 7.14766 Y10 -6.71708 0.00000 0.00000 -0.00410 -0.00301 -6.72009 Z10 -3.55205 0.00000 0.00000 0.00030 -0.00310 -3.55516 X11 8.09265 0.00000 0.00000 0.00415 -0.00045 8.09220 Y11 -2.80504 0.00000 0.00000 -0.00334 -0.00207 -2.80711 Z11 -3.50390 0.00000 0.00000 -0.00668 -0.01040 -3.51430 X12 7.24115 0.00000 0.00000 0.00390 -0.00094 7.24021 Y12 -0.39729 0.00000 0.00000 -0.00327 -0.00219 -0.39948 Z12 -3.10281 0.00000 0.00000 -0.00790 -0.01096 -3.11377 X13 8.49451 0.00000 0.00000 0.00300 -0.00227 8.49224 Y13 1.21324 0.00000 0.00000 -0.00300 -0.00166 1.21158 Z13 -3.28497 0.00000 0.00000 -0.01193 -0.01563 -3.30061 X14 4.70860 0.00000 0.00000 0.00500 0.00050 4.70910 Y14 0.00566 0.00000 0.00000 -0.00336 -0.00283 0.00283 Z14 -2.39856 0.00000 0.00000 -0.00345 -0.00497 -2.40353 X15 3.84765 0.00000 0.00000 0.00520 0.00037 3.84802 Y15 2.53806 0.00000 0.00000 -0.00347 -0.00313 2.53493 Z15 -2.10094 0.00000 0.00000 -0.00272 -0.00357 -2.10451 X16 5.10702 0.00000 0.00000 0.00553 -0.00001 5.10701 Y16 4.00698 0.00000 0.00000 -0.00354 -0.00291 4.00407 Z16 -2.79627 0.00000 0.00000 -0.00233 -0.00384 -2.80011 X17 0.81931 0.00000 0.00000 0.00827 0.00314 0.82245 Y17 5.82917 0.00000 0.00000 -0.00100 -0.00130 5.82786 Z17 -1.52171 0.00000 0.00000 0.00338 0.00455 -1.51716 X18 0.00324 0.00000 0.00000 0.00417 -0.00211 0.00113 Y18 5.85106 0.00000 0.00000 0.00425 0.00391 5.85497 Z18 -3.42864 0.00002 0.00000 0.00574 0.00740 -3.42124 X19 2.78385 -0.00001 0.00000 0.01067 0.00526 2.78911 Y19 7.92525 0.00001 0.00000 -0.00347 -0.00339 7.92186 Z19 -1.29191 -0.00001 0.00000 0.00493 0.00506 -1.28686 X20 4.30134 0.00000 0.00000 0.00880 0.00261 4.30395 Y20 7.68854 0.00000 0.00000 -0.00236 -0.00189 7.68665 Z20 -2.66812 -0.00001 0.00000 0.00268 0.00188 -2.66624 X21 3.63896 0.00000 0.00000 0.01300 0.00873 3.64769 Y21 7.87947 0.00000 0.00000 -0.00814 -0.00801 7.87146 Z21 0.59398 0.00000 0.00000 0.00373 0.00334 0.59732 X22 1.50242 0.00000 0.00000 0.01312 0.00693 1.50935 Y22 10.48310 0.00000 0.00000 -0.00099 -0.00114 10.48196 Z22 -1.73834 -0.00001 0.00000 0.01194 0.01299 -1.72534 X23 0.85336 0.00000 0.00000 0.01117 0.00379 0.85716 Y23 10.57455 0.00000 0.00000 0.00423 0.00408 10.57863 Z23 -3.70310 0.00000 0.00000 0.01284 0.01428 -3.68882 X24 2.88564 0.00000 0.00000 0.01524 0.00890 2.89454 Y24 11.99532 0.00000 0.00000 -0.00326 -0.00315 11.99217 Z24 -1.49166 -0.00001 0.00000 0.01385 0.01417 -1.47749 X25 -0.74108 -0.00001 0.00000 0.01539 0.01019 -0.73089 Y25 10.88638 0.00000 0.00000 -0.00216 -0.00287 10.88351 Z25 0.03298 -0.00001 0.00000 0.01513 0.01754 0.05052 X26 -1.67461 0.00000 0.00000 0.01729 0.01148 -1.66313 Y26 12.67713 0.00000 0.00000 0.00001 -0.00085 12.67627 Z26 -0.39403 0.00000 0.00000 0.02010 0.02318 -0.37084 X27 -0.06001 0.00000 0.00000 0.01743 0.01337 -0.04664 Y27 11.01498 0.00000 0.00000 -0.00752 -0.00821 11.00677 Z27 1.98512 0.00000 0.00000 0.01477 0.01679 2.00190 X28 -2.66764 0.00000 0.00000 0.01268 0.00779 -2.65986 Y28 8.73276 0.00000 0.00000 0.00064 -0.00044 8.73231 Z28 -0.15102 0.00000 0.00000 0.01173 0.01516 -0.13586 X29 -4.16549 0.00000 0.00000 0.01362 0.00949 -4.15600 Y29 9.04825 0.00000 0.00000 -0.00130 -0.00277 9.04548 Z29 1.23402 0.00000 0.00000 0.01327 0.01762 1.25164 X30 -3.53722 0.00000 0.00000 0.01165 0.00564 -3.53158 Y30 8.70541 0.00000 0.00000 0.00602 0.00488 8.71029 Z30 -2.03141 0.00000 0.00000 0.01210 0.01605 -2.01536 X31 -1.33770 -0.00001 0.00000 0.00978 0.00567 -1.33202 Y31 6.22644 0.00000 0.00000 -0.00199 -0.00283 6.22361 Z31 0.32962 0.00000 0.00000 0.00555 0.00803 0.33765 X32 -0.54827 0.00000 0.00000 0.01111 0.00814 -0.54013 Y32 6.27883 0.00000 0.00000 -0.00680 -0.00761 6.27121 Z32 2.24634 0.00000 0.00000 0.00512 0.00713 2.25347 X33 -5.30568 0.00003 0.00000 0.00696 0.00330 -5.30237 Y33 3.98649 -0.00001 0.00000 0.00321 0.00157 3.98806 Z33 0.35769 -0.00005 0.00000 -0.01634 -0.01163 0.34606 X34 -6.19072 0.00000 0.00000 0.00812 0.00412 -6.18660 Y34 5.84079 0.00000 0.00000 0.00388 0.00206 5.84285 Z34 0.39169 0.00000 0.00000 -0.02196 -0.01660 0.37509 X35 -6.99582 -0.00001 0.00000 0.00383 0.00069 -6.99513 Y35 1.90401 0.00000 0.00000 0.00424 0.00226 1.90627 Z35 0.54271 0.00000 0.00000 -0.02717 -0.02158 0.52113 X36 -9.60118 0.00001 0.00000 0.00308 -0.00006 -9.60124 Y36 2.45973 0.00000 0.00000 0.00607 0.00355 2.46327 Z36 0.73637 0.00000 0.00000 -0.04503 -0.03785 0.69852 X37 -10.21056 0.00000 0.00000 0.00480 0.00121 -10.20935 Y37 4.41526 0.00000 0.00000 0.00625 0.00362 4.41887 Z37 0.64556 0.00000 0.00000 -0.05288 -0.04521 0.60035 X38 -11.31119 0.00000 0.00000 -0.00030 -0.00288 -11.31407 Y38 0.55150 -0.00001 0.00000 0.00772 0.00484 0.55633 Z38 1.04961 0.00000 0.00000 -0.05199 -0.04391 1.00570 X39 -10.43567 0.00001 0.00000 -0.00286 -0.00482 -10.44049 Y39 -1.95384 -0.00001 0.00000 0.00781 0.00510 -1.94874 Z39 1.22202 0.00000 0.00000 -0.03903 -0.03163 1.19039 X40 -11.83345 0.00000 0.00000 -0.00550 -0.00700 -11.84045 Y40 -3.41698 0.00000 0.00000 0.00942 0.00640 -3.41058 Z40 1.52238 0.00000 0.00000 -0.04339 -0.03524 1.48714 X41 -7.91955 -0.00001 0.00000 -0.00198 -0.00391 -7.92346 Y41 -2.62062 0.00000 0.00000 0.00612 0.00392 -2.61671 Z41 1.04510 0.00000 0.00000 -0.02111 -0.01524 1.02985 X42 -6.11902 0.00001 0.00000 0.00137 -0.00120 -6.12022 Y42 -0.63473 0.00000 0.00000 0.00382 0.00200 -0.63273 Z42 0.63563 0.00000 0.00000 -0.01747 -0.01256 0.62308 X43 0.13987 0.00000 0.00000 0.00224 0.00085 0.14072 Y43 0.69494 -0.00001 0.00000 -0.00356 -0.00428 0.69066 Z43 3.03297 0.00000 0.00000 -0.00274 -0.00149 3.03148 X44 -13.31358 0.00001 0.00000 -0.00106 -0.00363 -13.31722 Y44 0.94486 0.00000 0.00000 0.00931 0.00602 0.95088 Z44 1.19891 0.00000 0.00000 -0.06626 -0.05696 1.14195 X45 10.04254 0.00000 0.00000 0.00328 -0.00156 10.04098 Y45 -3.15862 0.00000 0.00000 -0.00302 -0.00132 -3.15994 Z45 -4.01190 0.00000 0.00000 -0.01025 -0.01515 -4.02705 X46 4.38501 -0.00001 0.00000 -0.00055 -0.00177 4.38323 Y46 2.71819 0.00000 0.00000 -0.00019 -0.00013 2.71806 Z46 3.98306 0.00000 0.00000 0.00082 -0.00033 3.98273 X47 2.08105 0.00000 0.00000 0.00004 -0.00037 2.08068 Y47 2.44340 0.00001 0.00000 -0.00778 -0.00825 2.43515 Z47 5.26133 0.00000 0.00000 0.00040 0.00060 5.26193 X48 4.82616 0.00000 0.00000 -0.00506 -0.00709 4.81907 Y48 4.58721 0.00000 0.00000 0.00229 0.00248 4.58970 Z48 3.26023 0.00000 0.00000 0.00454 0.00325 3.26348 X49 0.99271 0.00000 0.00000 -0.00235 -0.00303 0.98968 Y49 4.17875 0.00000 0.00000 -0.00965 -0.01035 4.16839 Z49 5.38278 0.00000 0.00000 0.00583 0.00680 5.38958 X50 1.69662 -0.00001 0.00000 0.00324 0.00452 1.70113 Y50 0.74660 0.00004 0.00000 -0.01390 -0.01460 0.73200 Z50 7.50771 -0.00004 0.00000 -0.00366 -0.00334 7.50437 X51 2.79224 0.00005 0.00000 -0.00254 -0.00098 2.79125 Y51 -0.98886 -0.00007 0.00000 -0.01755 -0.01802 -1.00688 Z51 7.40833 0.00000 0.00000 -0.01317 -0.01361 7.39473 X52 2.26432 0.00002 0.00000 0.01295 0.01503 2.27935 Y52 1.77790 0.00004 0.00000 -0.02103 -0.02171 1.75619 Z52 9.20581 0.00005 0.00000 -0.00205 -0.00201 9.20380 X53 -0.30320 -0.00005 0.00000 0.00201 0.00348 -0.29972 Y53 0.27700 -0.00001 0.00000 -0.00812 -0.00923 0.26777 Z53 7.68417 -0.00001 0.00000 0.00172 0.00321 7.68738 X54 6.25765 0.00000 0.00000 0.00447 0.00336 6.26101 Y54 0.81915 0.00000 0.00000 0.00560 0.00607 0.82522 Z54 3.54653 0.00000 0.00000 -0.00267 -0.00507 3.54146 X55 5.69453 0.00000 0.00000 0.01187 0.01125 5.70578 Y55 -1.78470 0.00000 0.00000 0.00407 0.00443 -1.78027 Z55 3.50782 0.00000 0.00000 -0.00646 -0.00868 3.49914 X56 8.75088 0.00000 0.00000 0.00224 0.00065 8.75153 Y56 1.59484 0.00000 0.00000 0.01346 0.01446 1.60930 Z56 3.01421 0.00000 0.00000 -0.00202 -0.00585 3.00836 X57 7.58156 0.00000 0.00000 0.01683 0.01629 7.59785 Y57 -3.53441 0.00000 0.00000 0.01003 0.01080 -3.52361 Z57 3.04961 0.00000 0.00000 -0.00883 -0.01229 3.03732 X58 3.76346 0.00000 0.00000 0.01358 0.01323 3.77670 Y58 -2.41539 0.00000 0.00000 -0.00175 -0.00179 -2.41718 Z58 3.74685 0.00000 0.00000 -0.00765 -0.00876 3.73809 X59 10.63538 0.00000 0.00000 0.00717 0.00570 10.64108 Y59 -0.16715 0.00001 0.00000 0.01937 0.02077 -0.14638 Z59 2.62303 0.00000 0.00000 -0.00495 -0.01002 2.61301 X60 9.18371 0.00000 0.00000 -0.00338 -0.00540 9.17831 Y60 3.59730 0.00000 0.00000 0.01477 0.01586 3.61316 Z60 2.95820 0.00000 0.00000 0.00080 -0.00315 2.95505 X61 10.05322 0.00000 0.00000 0.01453 0.01358 10.06680 Y61 -2.73673 0.00000 0.00000 0.01764 0.01893 -2.71780 Z61 2.64153 0.00000 0.00000 -0.00813 -0.01301 2.62851 X62 7.12252 0.00000 0.00000 0.02237 0.02218 7.14471 Y62 -5.52775 0.00000 0.00000 0.00884 0.00952 -5.51823 Z62 2.97666 0.00000 0.00000 -0.01165 -0.01497 2.96170 X63 12.55408 0.00000 0.00000 0.00537 0.00356 12.55764 Y63 0.44803 0.00000 0.00000 0.02538 0.02719 0.47521 Z63 2.26277 0.00000 0.00000 -0.00454 -0.01071 2.25206 X64 11.52513 0.00000 0.00000 0.01843 0.01755 11.54268 Y64 -4.11793 0.00000 0.00000 0.02234 0.02394 -4.09399 Z64 2.29628 0.00000 0.00000 -0.01027 -0.01612 2.28016 X65 -7.04235 0.00000 0.00000 -0.00484 -0.00605 -7.04840 Y65 -5.36945 0.00000 0.00000 0.00655 0.00450 -5.36495 Z65 1.31229 0.00000 0.00000 -0.00641 -0.00125 1.31104 X66 2.10998 0.00000 0.00000 0.00735 0.00426 2.11423 Y66 -6.82010 0.00000 0.00000 -0.00424 -0.00423 -6.82433 Z66 -2.34370 0.00000 0.00000 0.00859 0.00819 -2.33551 X67 -5.19625 0.00000 0.00000 -0.01364 -0.01347 -5.20972 Y67 -5.58655 0.00000 0.00000 0.01365 0.01182 -5.57473 Z67 3.55504 0.00000 0.00000 0.00157 0.00562 3.56066 X68 -4.52113 0.00000 0.00000 -0.01948 -0.01881 -4.53994 Y68 -7.53449 0.00000 0.00000 0.01269 0.01098 -7.52350 Z68 3.72139 0.00000 0.00000 0.01424 0.01777 3.73916 X69 -3.56545 0.00000 0.00000 -0.00954 -0.00975 -3.57520 Y69 -4.35520 0.00000 0.00000 0.00806 0.00658 -4.34862 Z69 3.31016 0.00000 0.00000 0.00094 0.00409 3.31426 X70 -6.14911 0.00000 0.00000 -0.01867 -0.01755 -6.16666 Y70 -5.08333 0.00000 0.00000 0.02531 0.02319 -5.06014 Z70 5.32056 0.00000 0.00000 -0.00444 0.00022 5.32077 X71 -5.75016 0.00000 0.00000 0.00471 0.00221 -5.74795 Y71 -6.23020 0.00000 0.00000 -0.00410 -0.00573 -6.23593 Z71 -1.14451 0.00000 0.00000 0.00241 0.00674 -1.13777 X72 -4.11672 0.00000 0.00000 0.00595 0.00296 -4.11376 Y72 -5.05877 0.00000 0.00000 -0.00530 -0.00658 -5.06536 Z72 -1.56659 0.00000 0.00000 0.00373 0.00716 -1.55943 X73 -5.11350 0.00000 0.00000 0.00477 0.00278 -5.11072 Y73 -8.18973 0.00000 0.00000 -0.00307 -0.00459 -8.19432 Z73 -0.95959 0.00000 0.00000 0.01354 0.01737 -0.94222 X74 -7.07434 0.00000 0.00000 0.01089 0.00742 -7.06692 Y74 -6.13222 0.00000 0.00000 -0.01145 -0.01325 -6.14547 Z74 -2.73092 0.00000 0.00000 -0.00320 0.00193 -2.72900 X75 0.89650 0.00000 0.00000 0.00832 0.00681 0.90331 Y75 -6.84221 0.00000 0.00000 -0.00054 -0.00093 -6.84315 Z75 0.30270 0.00000 0.00000 0.00917 0.00950 0.31220 X76 2.35883 0.00000 0.00000 0.00887 0.00825 2.36709 Y76 -6.98503 0.00000 0.00000 0.00006 -0.00014 -6.98517 Z76 1.75972 0.00000 0.00000 0.00863 0.00807 1.76780 X77 -0.21971 0.00000 0.00000 0.00910 0.00745 -0.21226 Y77 -5.15038 0.00001 0.00000 0.00029 -0.00036 -5.15074 Z77 0.64309 0.00000 0.00000 0.00791 0.00900 0.65210 X78 -0.35099 0.00000 0.00000 0.00775 0.00668 -0.34431 Y78 -8.48061 0.00000 0.00000 0.00016 -0.00050 -8.48111 Z78 0.48816 0.00000 0.00000 0.01136 0.01232 0.50048 X79 0.07685 0.00000 0.00000 0.00622 0.00186 0.07870 Y79 -6.66232 0.00000 0.00000 -0.00744 -0.00771 -6.67002 Z79 -4.41977 0.00000 0.00000 0.00942 0.01025 -4.40952 X80 -0.97638 0.00000 0.00000 0.00683 0.00218 -0.97420 Y80 -4.89735 0.00001 0.00000 -0.00685 -0.00733 -4.90468 Z80 -4.30425 0.00000 0.00000 0.00718 0.00875 -4.29550 X81 0.95693 0.00000 0.00000 0.00512 -0.00034 0.95659 Y81 -6.78545 0.00000 0.00000 -0.01089 -0.01086 -6.79631 Z81 -6.28712 0.00000 0.00000 0.00913 0.00943 -6.27769 X82 -1.25724 0.00000 0.00000 0.00596 0.00203 -1.25521 Y82 -8.23035 0.00000 0.00000 -0.00677 -0.00732 -8.23767 Z82 -4.22922 0.00000 0.00000 0.01295 0.01447 -4.21475 X83 -9.25387 0.00000 0.00000 -0.00826 -0.00880 -9.26267 Y83 -7.17370 -0.00001 0.00000 0.01035 0.00783 -7.16587 Z83 1.82628 0.00000 0.00000 -0.00770 -0.00133 1.82495 X84 -10.25155 0.00000 0.00000 -0.01553 -0.01513 -10.26667 Y84 -6.70387 0.00000 0.00000 0.01936 0.01652 -6.68734 Z84 3.57504 0.00000 0.00000 -0.01423 -0.00723 3.56781 X85 -10.61910 0.00000 0.00000 -0.00160 -0.00307 -10.62217 Y85 -7.18929 0.00000 0.00000 0.00408 0.00138 -7.18791 Z85 0.27394 0.00000 0.00000 -0.01348 -0.00629 0.26764 X86 -8.51594 0.00000 0.00000 -0.01050 -0.01054 -8.52648 Y86 -9.09335 0.00000 0.00000 0.01074 0.00835 -9.08501 Z86 2.02470 0.00000 0.00000 0.00439 0.01021 2.03491 X87 3.51112 0.00000 0.00000 0.00748 0.00469 3.51581 Y87 -9.33841 0.00000 0.00000 -0.00460 -0.00429 -9.34270 Z87 -2.67120 0.00000 0.00000 0.01197 0.01057 -2.66062 X88 2.16248 0.00000 0.00000 0.00817 0.00584 2.16831 Y88 -10.88622 0.00000 0.00000 -0.00442 -0.00439 -10.89061 Z88 -2.44026 0.00000 0.00000 0.01715 0.01646 -2.42380 X89 4.35465 0.00000 0.00000 0.00482 0.00095 4.35560 Y89 -9.52609 0.00000 0.00000 -0.00860 -0.00800 -9.53409 Z89 -4.54868 0.00000 0.00000 0.01119 0.00928 -4.53940 X90 4.99668 0.00000 0.00000 0.00947 0.00758 5.00426 Y90 -9.58318 0.00000 0.00000 -0.00121 -0.00069 -9.58387 Z90 -1.25391 0.00000 0.00000 0.01044 0.00815 -1.24576 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.191926 0.001800 NO RMS Displacement 0.017996 0.001200 NO Predicted change in Energy=-1.939474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.433705 0.491843 -0.097155 2 17 0 1.475185 1.428463 3.576809 3 8 0 -0.321564 -0.889944 0.867409 4 8 0 1.978163 -0.610358 -0.186526 5 7 0 -0.910699 1.689924 0.630914 6 7 0 1.498775 2.080875 -0.088698 7 6 0 -1.589392 -1.096081 1.144049 8 6 0 -2.054822 -2.427418 1.350935 9 6 0 -3.385534 -2.586800 1.693160 10 1 0 -3.771673 -3.585770 1.848593 11 6 0 -4.279853 -1.517034 1.851101 12 6 0 -3.834441 -0.238850 1.652903 13 1 0 -4.500258 0.609836 1.762365 14 6 0 -2.496469 -0.016322 1.277544 15 6 0 -2.046432 1.327140 1.133799 16 1 0 -2.715227 2.097675 1.511625 17 6 0 -0.452852 3.079531 0.840372 18 1 0 -0.016780 3.084249 1.847432 19 6 0 -1.498189 4.184721 0.732543 20 1 0 -2.298205 4.048783 1.462193 21 1 0 -1.953914 4.167480 -0.264096 22 6 0 -0.826076 5.539482 0.978892 23 1 0 -0.479599 5.580293 2.017925 24 1 0 -1.562488 6.337119 0.857839 25 6 0 0.357138 5.767359 0.039884 26 1 0 0.846976 6.715452 0.272850 27 1 0 -0.006757 5.842781 -0.991413 28 6 0 1.382616 4.632082 0.124157 29 1 0 2.172566 4.809276 -0.609305 30 1 0 1.845442 4.611056 1.117882 31 6 0 0.684923 3.304622 -0.140378 32 1 0 0.264254 3.339570 -1.153226 33 6 0 2.790671 2.130238 -0.161250 34 1 0 3.254613 3.113739 -0.166201 35 6 0 3.690720 1.033341 -0.267638 36 6 0 5.068473 1.334699 -0.360176 37 1 0 5.386190 2.370195 -0.297002 38 6 0 5.978668 0.331156 -0.535437 39 6 0 5.521578 -0.995138 -0.647475 40 1 0 6.265268 -1.763889 -0.814317 41 6 0 4.191182 -1.354920 -0.564586 42 6 0 3.233061 -0.311405 -0.336091 43 8 0 -0.084781 0.389878 -1.597751 44 1 0 7.037732 0.545019 -0.606716 45 1 0 -5.309937 -1.710955 2.121805 46 6 0 -2.334869 1.459282 -2.085711 47 6 0 -1.116832 1.322145 -2.766053 48 1 0 -2.568909 2.444406 -1.693597 49 1 0 -0.543293 2.242364 -2.824073 50 6 0 -0.914144 0.435154 -3.963104 51 1 0 -1.487220 -0.487939 -3.914645 52 1 0 -1.223648 0.986015 -4.855774 53 1 0 0.145494 0.194877 -4.064255 54 6 0 -3.324161 0.451054 -1.862095 55 6 0 -3.024771 -0.926676 -1.855705 56 6 0 -4.643317 0.857438 -1.573401 57 6 0 -4.021930 -1.855949 -1.620306 58 1 0 -2.002789 -1.258143 -1.987437 59 6 0 -5.639169 -0.077957 -1.373251 60 1 0 -4.873379 1.916527 -1.532882 61 6 0 -5.329817 -1.437281 -1.397273 62 1 0 -3.777836 -2.910862 -1.592569 63 1 0 -6.654394 0.244698 -1.177064 64 1 0 -6.107613 -2.170711 -1.220038 65 6 0 3.733746 -2.809312 -0.729132 66 6 0 -1.108870 -3.622889 1.198731 67 6 0 2.759428 -2.910795 -1.919347 68 1 0 2.409003 -3.942330 -2.024937 69 1 0 1.892075 -2.266975 -1.780374 70 1 0 3.263326 -2.625943 -2.848355 71 6 0 3.049381 -3.287595 0.562427 72 1 0 2.182454 -2.674209 0.793801 73 1 0 2.716186 -4.324046 0.447734 74 1 0 3.748410 -3.246422 1.403940 75 6 0 -0.470144 -3.614435 -0.203328 76 1 0 -1.245585 -3.684011 -0.973273 77 1 0 0.116317 -2.714503 -0.373921 78 1 0 0.193399 -4.477356 -0.313713 79 6 0 -0.030405 -3.549289 2.295533 80 1 0 0.522915 -2.612248 2.244950 81 1 0 -0.493209 -3.629154 3.283984 82 1 0 0.678643 -4.374777 2.182077 83 6 0 4.908899 -3.754448 -1.013538 84 1 0 5.437790 -3.488680 -1.933670 85 1 0 5.629589 -3.772516 -0.190678 86 1 0 4.523244 -4.770256 -1.135546 87 6 0 -1.844932 -4.960396 1.356781 88 1 0 -1.128768 -5.775163 1.221174 89 1 0 -2.287428 -5.074691 2.350422 90 1 0 -2.633187 -5.082730 0.607820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0902170 0.0720927 0.0535070 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7002.7658146143 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7002.6525358596 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001270 -0.002322 0.001107 Ang= -0.33 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79598403. Iteration 1 A*A^-1 deviation from unit magnitude is 1.28D-14 for 5143. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 5131 5033. Iteration 1 A^-1*A deviation from unit magnitude is 1.25D-14 for 5143. Iteration 1 A^-1*A deviation from orthogonality is 5.06D-15 for 5128 2922. Error on total polarization charges = 0.02275 SCF Done: E(RwB97XD) = -3383.94053895 A.U. after 17 cycles NFock= 17 Conv=0.89D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000042581 0.000093774 0.000036691 2 17 0.000008838 0.000000947 0.000053460 3 8 -0.000083350 0.000166241 -0.000124022 4 8 -0.000022445 -0.000017848 0.000041843 5 7 0.000025606 -0.000075733 0.000142933 6 7 -0.000053872 -0.000037361 0.000025403 7 6 0.000022614 -0.000008411 -0.000002594 8 6 -0.000002727 0.000006415 0.000000742 9 6 0.000008699 0.000000669 -0.000002756 10 1 0.000001785 0.000000555 0.000002435 11 6 0.000002626 0.000001771 0.000002561 12 6 0.000009141 0.000003153 0.000012610 13 1 -0.000002387 -0.000000125 -0.000009020 14 6 0.000001285 -0.000001153 0.000002988 15 6 0.000021305 0.000014960 -0.000019676 16 1 0.000003293 -0.000007570 0.000005854 17 6 -0.000019236 -0.000009003 0.000010029 18 1 -0.000010130 -0.000023349 -0.000124534 19 6 -0.000007564 0.000012093 -0.000012778 20 1 0.000000524 0.000002887 -0.000008786 21 1 0.000002491 0.000000282 -0.000003072 22 6 -0.000002322 -0.000001456 -0.000005248 23 1 -0.000002613 -0.000002332 -0.000006119 24 1 0.000002078 0.000002595 -0.000006648 25 6 -0.000008334 0.000002314 -0.000001774 26 1 0.000002582 -0.000004273 -0.000001934 27 1 0.000000040 0.000001358 -0.000004098 28 6 0.000002612 -0.000002012 -0.000000671 29 1 0.000000300 -0.000002643 -0.000000557 30 1 0.000001580 -0.000001103 0.000003139 31 6 -0.000017691 -0.000009760 0.000024088 32 1 -0.000002867 0.000010695 -0.000011263 33 6 0.000062123 -0.000088013 -0.000027107 34 1 0.000001914 -0.000006116 -0.000000786 35 6 -0.000015778 0.000002776 0.000009737 36 6 0.000039316 -0.000011469 0.000006670 37 1 0.000006920 -0.000002763 0.000004132 38 6 0.000000791 -0.000020854 0.000007497 39 6 0.000014860 0.000002417 0.000003640 40 1 0.000005750 0.000004521 0.000001882 41 6 -0.000012884 0.000001694 0.000002368 42 6 0.000006935 0.000017644 -0.000000907 43 8 -0.000006928 0.000000759 -0.000034185 44 1 0.000023472 -0.000006566 0.000004481 45 1 0.000006818 0.000000448 0.000003211 46 6 0.000002439 0.000001844 0.000000766 47 6 0.000009623 -0.000002138 -0.000001998 48 1 -0.000003084 -0.000002450 -0.000000930 49 1 -0.000002420 -0.000000985 -0.000000782 50 6 0.000002628 -0.000058147 0.000051035 51 1 -0.000054736 0.000105374 0.000018756 52 1 -0.000041410 -0.000037788 -0.000069317 53 1 0.000087917 0.000010329 0.000002602 54 6 0.000015360 -0.000001076 -0.000005402 55 6 0.000001801 0.000002297 0.000002812 56 6 -0.000015931 -0.000001891 -0.000004366 57 6 0.000020047 0.000009139 -0.000000189 58 1 0.000018382 0.000002664 -0.000002228 59 6 0.000000825 -0.000003449 0.000002852 60 1 -0.000001853 -0.000007323 0.000000412 61 6 -0.000018422 0.000001113 0.000003810 62 1 -0.000005041 0.000001652 0.000001848 63 1 -0.000014056 -0.000006318 0.000003702 64 1 -0.000005202 0.000000474 0.000004420 65 6 0.000003981 -0.000000641 -0.000001971 66 6 0.000004096 -0.000005757 -0.000000784 67 6 0.000000935 -0.000006520 0.000005838 68 1 -0.000008416 0.000017906 -0.000003950 69 1 -0.000006950 -0.000010081 0.000005812 70 1 0.000013161 -0.000008295 -0.000019579 71 6 -0.000006316 -0.000004041 0.000008124 72 1 -0.000005583 -0.000006554 0.000002510 73 1 -0.000012151 0.000013305 -0.000007602 74 1 0.000007863 -0.000000364 0.000007581 75 6 -0.000000883 -0.000001191 -0.000000993 76 1 0.000016811 0.000007468 0.000013924 77 1 -0.000004698 0.000005103 -0.000001515 78 1 0.000002224 -0.000006521 -0.000000075 79 6 0.000000220 0.000002779 -0.000003753 80 1 0.000002887 -0.000006755 -0.000001931 81 1 0.000003134 0.000000705 0.000000287 82 1 -0.000000854 -0.000001982 -0.000001598 83 6 -0.000003506 -0.000009342 0.000004534 84 1 0.000014782 -0.000012570 -0.000016191 85 1 0.000007045 -0.000002825 0.000007316 86 1 -0.000005475 0.000009434 -0.000005139 87 6 0.000001026 0.000003495 -0.000000607 88 1 -0.000000784 -0.000001202 -0.000000752 89 1 0.000005139 0.000002181 -0.000000033 90 1 0.000002856 -0.000002111 0.000002885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166241 RMS 0.000025843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 0.00007 0.00017 0.00023 0.00038 Eigenvalues --- 0.00044 0.00056 0.00074 0.00079 0.00105 Eigenvalues --- 0.00116 0.00126 0.00144 0.00164 0.00167 Eigenvalues --- 0.00178 0.00190 0.00222 0.00262 0.00275 Eigenvalues --- 0.00292 0.00314 0.00333 0.00347 0.00372 Eigenvalues --- 0.00434 0.00440 0.00479 0.00508 0.00558 Eigenvalues --- 0.00572 0.00586 0.00636 0.00671 0.00775 Eigenvalues --- 0.00801 0.00866 0.00919 0.00976 0.01109 Eigenvalues --- 0.01189 0.01253 0.01280 0.01301 0.01328 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01963 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02859 Eigenvalues --- 0.03071 0.03296 0.03358 0.03529 0.03630 Eigenvalues --- 0.03723 0.03870 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04942 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06578 0.06729 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07896 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09720 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10667 0.10768 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11075 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13280 0.13425 0.13963 0.14586 Eigenvalues --- 0.14888 0.15365 0.15955 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18301 Eigenvalues --- 0.18390 0.18413 0.18421 0.19582 0.19928 Eigenvalues --- 0.19949 0.20091 0.20503 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24532 0.24846 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28965 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37392 0.39414 0.40769 0.41312 0.41811 Eigenvalues --- 0.42232 0.42438 0.44045 0.45412 0.45982 Eigenvalues --- 0.47639 0.48652 0.49443 0.51547 0.52267 Eigenvalues --- 0.54222 0.59160 0.60365 0.61309 0.62003 Eigenvalues --- 0.62765 0.63275 0.66211 0.67152 0.67477 Eigenvalues --- 0.67609 0.68128 0.68376 0.70731 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74056 0.75687 Eigenvalues --- 0.76301 0.76924 0.77204 0.79051 0.79934 Eigenvalues --- 0.80253 0.80681 0.80888 0.81127 0.81416 Eigenvalues --- 0.81471 0.82443 0.82931 0.83167 0.83822 Eigenvalues --- 0.83901 0.84605 0.85288 0.85647 0.86803 Eigenvalues --- 0.87227 0.87390 0.87458 0.87614 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14956 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29901 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46794 -0.39874 0.39373 -0.32971 Y43 Z46 Z48 Y46 Z4 1 0.24501 -0.10184 0.08849 -0.08675 0.07799 RFO step: Lambda0=1.286768095D-09 Lambda=-6.61959775D-06. Linear search not attempted -- option 19 set. TrRot= -0.000973 -0.000027 0.000636 -0.365197 0.000324 0.365259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83572 -0.00004 0.00000 0.00275 0.00178 -0.83395 Y1 0.91144 0.00009 0.00000 -0.00061 -0.00071 0.91073 Z1 0.19665 0.00004 0.00000 -0.00245 -0.00146 0.19520 X2 -2.80087 0.00001 0.00000 -0.07236 -0.07553 -2.87640 Y2 2.75181 0.00000 0.00000 -0.00535 -0.00478 2.74703 Z2 -6.72864 0.00005 0.00000 0.05401 0.05584 -6.67280 X3 0.60470 -0.00008 0.00000 -0.00106 -0.00244 0.60226 Y3 -1.67324 0.00017 0.00000 0.00662 0.00682 -1.66641 Z3 -1.65334 -0.00012 0.00000 -0.01485 -0.01459 -1.66793 X4 -3.74614 -0.00002 0.00000 0.00278 0.00198 -3.74416 Y4 -1.18491 -0.00002 0.00000 -0.00194 -0.00224 -1.18715 Z4 0.33763 0.00004 0.00000 0.00394 0.00558 0.34321 X5 1.69767 0.00003 0.00000 0.00339 0.00187 1.69954 Y5 3.20108 -0.00008 0.00000 0.00082 0.00103 3.20211 Z5 -1.14973 0.00014 0.00000 -0.00091 -0.00042 -1.15015 X6 -2.86049 -0.00005 0.00000 0.00508 0.00393 -2.85657 Y6 3.90615 -0.00004 0.00000 -0.00032 -0.00055 3.90559 Z6 0.21157 0.00003 0.00000 0.00537 0.00732 0.21889 X7 3.00286 0.00002 0.00000 0.00057 -0.00093 3.00193 Y7 -2.04721 -0.00001 0.00000 0.00343 0.00384 -2.04337 Z7 -2.17689 0.00000 0.00000 -0.00617 -0.00668 -2.18357 X8 3.89311 0.00000 0.00000 0.00059 -0.00089 3.89222 Y8 -4.55494 0.00001 0.00000 0.00243 0.00295 -4.55199 Z8 -2.59492 0.00000 0.00000 0.00033 -0.00074 -2.59566 X9 6.40992 0.00001 0.00000 0.00138 -0.00027 6.40965 Y9 -4.83870 0.00000 0.00000 0.00064 0.00139 -4.83730 Z9 -3.24122 0.00000 0.00000 0.00400 0.00213 -3.23909 X10 7.14766 0.00000 0.00000 0.00117 -0.00046 7.14719 Y10 -6.72009 0.00000 0.00000 -0.00015 0.00068 -6.71941 Z10 -3.55516 0.00000 0.00000 0.00830 0.00599 -3.54917 X11 8.09220 0.00000 0.00000 0.00246 0.00060 8.09280 Y11 -2.80711 0.00000 0.00000 -0.00045 0.00043 -2.80668 Z11 -3.51430 0.00000 0.00000 0.00333 0.00119 -3.51311 X12 7.24021 0.00001 0.00000 0.00334 0.00144 7.24165 Y12 -0.39948 0.00000 0.00000 0.00030 0.00109 -0.39840 Z12 -3.11377 0.00001 0.00000 0.00105 -0.00056 -3.11433 X13 8.49224 0.00000 0.00000 0.00445 0.00240 8.49463 Y13 1.21158 0.00000 0.00000 -0.00049 0.00039 1.21197 Z13 -3.30061 -0.00001 0.00000 0.00202 0.00022 -3.30039 X14 4.70910 0.00000 0.00000 0.00271 0.00101 4.71011 Y14 0.00283 0.00000 0.00000 0.00185 0.00240 0.00523 Z14 -2.40353 0.00000 0.00000 -0.00264 -0.00343 -2.40696 X15 3.84802 0.00002 0.00000 0.00318 0.00141 3.84943 Y15 2.53493 0.00001 0.00000 0.00196 0.00242 2.53735 Z15 -2.10451 -0.00002 0.00000 -0.00212 -0.00235 -2.10686 X16 5.10701 0.00000 0.00000 0.00296 0.00089 5.10790 Y16 4.00407 -0.00001 0.00000 0.00230 0.00291 4.00699 Z16 -2.80011 0.00001 0.00000 -0.00173 -0.00218 -2.80229 X17 0.82245 -0.00002 0.00000 0.00109 -0.00070 0.82175 Y17 5.82786 -0.00001 0.00000 -0.00010 0.00010 5.82796 Z17 -1.51716 0.00001 0.00000 -0.00183 -0.00077 -1.51793 X18 0.00113 -0.00001 0.00000 -0.00341 -0.00579 -0.00466 Y18 5.85497 -0.00002 0.00000 -0.00265 -0.00228 5.85269 Z18 -3.42124 -0.00012 0.00000 -0.00026 0.00106 -3.42018 X19 2.78911 -0.00001 0.00000 0.00085 -0.00101 2.78810 Y19 7.92186 0.00001 0.00000 0.00074 0.00103 7.92289 Z19 -1.28686 -0.00001 0.00000 -0.00801 -0.00730 -1.29415 X20 4.30395 0.00000 0.00000 -0.00328 -0.00554 4.29840 Y20 7.68665 0.00000 0.00000 0.00098 0.00154 7.68818 Z20 -2.66624 -0.00001 0.00000 -0.01261 -0.01239 -2.67863 X21 3.64769 0.00000 0.00000 0.00667 0.00539 3.65307 Y21 7.87146 0.00000 0.00000 0.00100 0.00114 7.87259 Z21 0.59732 0.00000 0.00000 -0.01063 -0.01019 0.58713 X22 1.50935 0.00000 0.00000 -0.00093 -0.00308 1.50628 Y22 10.48196 0.00000 0.00000 0.00039 0.00065 10.48261 Z22 -1.72534 -0.00001 0.00000 -0.00445 -0.00305 -1.72840 X23 0.85716 0.00000 0.00000 -0.00628 -0.00904 0.84812 Y23 10.57863 0.00000 0.00000 0.00027 0.00073 10.57936 Z23 -3.68882 -0.00001 0.00000 -0.00266 -0.00106 -3.68987 X24 2.89454 0.00000 0.00000 -0.00055 -0.00272 2.89183 Y24 11.99217 0.00000 0.00000 0.00063 0.00096 11.99313 Z24 -1.47749 -0.00001 0.00000 -0.00824 -0.00709 -1.48459 X25 -0.73089 -0.00001 0.00000 0.00380 0.00216 -0.72873 Y25 10.88351 0.00000 0.00000 -0.00019 -0.00027 10.88324 Z25 0.05052 0.00000 0.00000 0.00162 0.00374 0.05426 X26 -1.66313 0.00000 0.00000 0.00257 0.00069 -1.66244 Y26 12.67627 0.00000 0.00000 -0.00015 -0.00024 12.67603 Z26 -0.37084 0.00000 0.00000 0.00455 0.00716 -0.36368 X27 -0.04664 0.00000 0.00000 0.00895 0.00790 -0.03875 Y27 11.00677 0.00000 0.00000 -0.00065 -0.00091 11.00586 Z27 2.00190 0.00000 0.00000 -0.00016 0.00176 2.00367 X28 -2.65986 0.00000 0.00000 0.00365 0.00209 -2.65777 Y28 8.73231 0.00000 0.00000 -0.00035 -0.00053 8.73178 Z28 -0.13586 0.00000 0.00000 0.00586 0.00831 -0.12755 X29 -4.15600 0.00000 0.00000 0.00653 0.00537 -4.15063 Y29 9.04548 0.00000 0.00000 -0.00087 -0.00130 9.04418 Z29 1.25164 0.00000 0.00000 0.00909 0.01203 1.26367 X30 -3.53158 0.00000 0.00000 -0.00028 -0.00241 -3.53398 Y30 8.71029 0.00000 0.00000 -0.00016 -0.00018 8.71011 Z30 -2.01536 0.00000 0.00000 0.00771 0.01043 -2.00494 X31 -1.33202 -0.00002 0.00000 0.00489 0.00363 -1.32839 Y31 6.22361 -0.00001 0.00000 -0.00022 -0.00037 6.22324 Z31 0.33765 0.00002 0.00000 0.00278 0.00454 0.34219 X32 -0.54013 0.00000 0.00000 0.00920 0.00852 -0.53161 Y32 6.27121 0.00001 0.00000 0.00011 -0.00021 6.27100 Z32 2.25347 -0.00001 0.00000 0.00092 0.00244 2.25591 X33 -5.30237 0.00006 0.00000 0.00517 0.00405 -5.29832 Y33 3.98806 -0.00009 0.00000 -0.00058 -0.00097 3.98709 Z33 0.34606 -0.00003 0.00000 0.00146 0.00417 0.35023 X34 -6.18660 0.00000 0.00000 0.00523 0.00401 -6.18259 Y34 5.84285 -0.00001 0.00000 -0.00055 -0.00100 5.84185 Z34 0.37509 0.00000 0.00000 0.00076 0.00395 0.37904 X35 -6.99513 -0.00002 0.00000 0.00415 0.00322 -6.99192 Y35 1.90627 0.00000 0.00000 -0.00002 -0.00055 1.90573 Z35 0.52113 0.00001 0.00000 -0.00311 -0.00013 0.52100 X36 -9.60124 0.00004 0.00000 0.00408 0.00317 -9.59807 Y36 2.46327 -0.00001 0.00000 0.00163 0.00092 2.46419 Z36 0.69852 0.00001 0.00000 -0.01019 -0.00636 0.69216 X37 -10.20935 0.00001 0.00000 0.00580 0.00473 -10.20462 Y37 4.41887 0.00000 0.00000 0.00211 0.00137 4.42025 Z37 0.60035 0.00000 0.00000 -0.01139 -0.00715 0.59320 X38 -11.31407 0.00000 0.00000 0.00175 0.00104 -11.31302 Y38 0.55633 -0.00002 0.00000 0.00282 0.00197 0.55830 Z38 1.00570 0.00001 0.00000 -0.01609 -0.01196 0.99374 X39 -10.44049 0.00001 0.00000 -0.00035 -0.00085 -10.44134 Y39 -1.94874 0.00000 0.00000 0.00229 0.00148 -1.94726 Z39 1.19039 0.00000 0.00000 -0.01448 -0.01091 1.17949 X40 -11.84045 0.00001 0.00000 -0.00221 -0.00252 -11.84297 Y40 -3.41058 0.00000 0.00000 0.00313 0.00219 -3.40839 Z40 1.48714 0.00000 0.00000 -0.01928 -0.01545 1.47170 X41 -7.92346 -0.00001 0.00000 -0.00035 -0.00085 -7.92431 Y41 -2.61671 0.00000 0.00000 0.00065 0.00001 -2.61670 Z41 1.02985 0.00000 0.00000 -0.00739 -0.00466 1.02520 X42 -6.12022 0.00001 0.00000 0.00246 0.00171 -6.11851 Y42 -0.63273 0.00002 0.00000 -0.00057 -0.00105 -0.63379 Z42 0.62308 0.00000 0.00000 -0.00201 0.00041 0.62348 X43 0.14072 -0.00001 0.00000 0.00622 0.00612 0.14684 Y43 0.69066 0.00000 0.00000 -0.00736 -0.00773 0.68293 Z43 3.03148 -0.00003 0.00000 -0.00429 -0.00362 3.02786 X44 -13.31722 0.00002 0.00000 0.00160 0.00091 -13.31631 Y44 0.95088 -0.00001 0.00000 0.00412 0.00313 0.95401 Z44 1.14195 0.00000 0.00000 -0.02210 -0.01732 1.12463 X45 10.04098 0.00001 0.00000 0.00287 0.00088 10.04186 Y45 -3.15994 0.00000 0.00000 -0.00187 -0.00081 -3.16075 Z45 -4.02705 0.00000 0.00000 0.00598 0.00320 -4.02384 X46 4.38323 0.00000 0.00000 0.00273 0.00280 4.38603 Y46 2.71806 0.00000 0.00000 -0.00292 -0.00314 2.71493 Z46 3.98273 0.00000 0.00000 -0.00143 -0.00181 3.98092 X47 2.08068 0.00001 0.00000 0.00295 0.00342 2.08409 Y47 2.43515 0.00000 0.00000 -0.00589 -0.00640 2.42875 Z47 5.26193 0.00000 0.00000 -0.00187 -0.00158 5.26034 X48 4.81907 0.00000 0.00000 0.00061 0.00034 4.81940 Y48 4.58970 0.00000 0.00000 -0.00252 -0.00262 4.58707 Z48 3.26348 0.00000 0.00000 -0.00169 -0.00198 3.26150 X49 0.98968 0.00000 0.00000 0.00006 0.00046 0.99014 Y49 4.16839 0.00000 0.00000 -0.00772 -0.00831 4.16008 Z49 5.38958 0.00000 0.00000 -0.00228 -0.00146 5.38812 X50 1.70113 0.00000 0.00000 0.00463 0.00588 1.70702 Y50 0.73200 -0.00006 0.00000 -0.00666 -0.00745 0.72455 Z50 7.50437 0.00005 0.00000 -0.00218 -0.00197 7.50240 X51 2.79125 -0.00005 0.00000 0.01795 0.01929 2.81054 Y51 -1.00688 0.00011 0.00000 0.00255 0.00184 -1.00504 Z51 7.39473 0.00002 0.00000 0.00527 0.00494 7.39966 X52 2.27935 -0.00004 0.00000 -0.01204 -0.01033 2.26902 Y52 1.75619 -0.00004 0.00000 -0.00095 -0.00190 1.75429 Z52 9.20380 -0.00007 0.00000 -0.00116 -0.00101 9.20279 X53 -0.29972 0.00009 0.00000 0.00819 0.00953 -0.29019 Y53 0.26777 0.00001 0.00000 -0.02187 -0.02281 0.24496 Z53 7.68738 0.00000 0.00000 -0.01067 -0.00992 7.67746 X54 6.26101 0.00002 0.00000 0.00447 0.00452 6.26553 Y54 0.82522 0.00000 0.00000 -0.00128 -0.00132 0.82390 Z54 3.54146 -0.00001 0.00000 -0.00141 -0.00258 3.53889 X55 5.70578 0.00000 0.00000 0.00662 0.00682 5.71259 Y55 -1.78027 0.00000 0.00000 -0.00175 -0.00182 -1.78209 Z55 3.49914 0.00000 0.00000 -0.00074 -0.00204 3.49710 X56 8.75153 -0.00002 0.00000 0.00381 0.00365 8.75517 Y56 1.60930 0.00000 0.00000 0.00065 0.00083 1.61012 Z56 3.00836 0.00000 0.00000 -0.00131 -0.00314 3.00522 X57 7.59785 0.00002 0.00000 0.00804 0.00821 7.60606 Y57 -3.52361 0.00001 0.00000 -0.00031 -0.00021 -3.52382 Z57 3.03732 0.00000 0.00000 -0.00012 -0.00219 3.03512 X58 3.77670 0.00002 0.00000 0.00721 0.00752 3.78422 Y58 -2.41718 0.00000 0.00000 -0.00334 -0.00356 -2.42074 Z58 3.73809 0.00000 0.00000 -0.00041 -0.00120 3.73689 X59 10.64108 0.00000 0.00000 0.00529 0.00512 10.64620 Y59 -0.14638 0.00000 0.00000 0.00207 0.00240 -0.14397 Z59 2.61301 0.00000 0.00000 -0.00060 -0.00321 2.60980 X60 9.17831 0.00000 0.00000 0.00221 0.00191 9.18022 Y60 3.61316 -0.00001 0.00000 0.00097 0.00117 3.61433 Z60 2.95505 0.00000 0.00000 -0.00173 -0.00345 2.95160 X61 10.06680 -0.00002 0.00000 0.00740 0.00740 10.07419 Y61 -2.71780 0.00000 0.00000 0.00163 0.00193 -2.71588 Z61 2.62851 0.00000 0.00000 -0.00004 -0.00277 2.62574 X62 7.14471 -0.00001 0.00000 0.00957 0.00984 7.15454 Y62 -5.51823 0.00000 0.00000 -0.00069 -0.00061 -5.51884 Z62 2.96170 0.00000 0.00000 0.00038 -0.00179 2.95991 X63 12.55764 -0.00001 0.00000 0.00481 0.00449 12.56213 Y63 0.47521 -0.00001 0.00000 0.00353 0.00403 0.47924 Z63 2.25206 0.00000 0.00000 -0.00052 -0.00363 2.24843 X64 11.54268 -0.00001 0.00000 0.00859 0.00856 11.55124 Y64 -4.09399 0.00000 0.00000 0.00277 0.00320 -4.09079 Z64 2.28016 0.00000 0.00000 0.00052 -0.00282 2.27734 X65 -7.04840 0.00000 0.00000 -0.00374 -0.00398 -7.05238 Y65 -5.36495 0.00000 0.00000 -0.00022 -0.00084 -5.36579 Z65 1.31104 0.00000 0.00000 -0.00619 -0.00404 1.30699 X66 2.11423 0.00000 0.00000 0.00084 -0.00042 2.11382 Y66 -6.82433 -0.00001 0.00000 0.00288 0.00325 -6.82108 Z66 -2.33551 0.00000 0.00000 0.00590 0.00510 -2.33041 X67 -5.20972 0.00000 0.00000 -0.00926 -0.00880 -5.21852 Y67 -5.57473 -0.00001 0.00000 -0.00285 -0.00361 -5.57834 Z67 3.56066 0.00001 0.00000 -0.00204 -0.00047 3.56019 X68 -4.53994 -0.00001 0.00000 -0.01321 -0.01258 -4.55252 Y68 -7.52350 0.00002 0.00000 -0.00396 -0.00470 -7.52820 Z68 3.73916 0.00000 0.00000 0.00013 0.00127 3.74043 X69 -3.57520 -0.00001 0.00000 -0.00653 -0.00623 -3.58143 Y69 -4.34862 -0.00001 0.00000 -0.00587 -0.00651 -4.35512 Z69 3.31426 0.00001 0.00000 0.00135 0.00257 3.31683 X70 -6.16666 0.00001 0.00000 -0.01237 -0.01141 -6.17807 Y70 -5.06014 -0.00001 0.00000 -0.00064 -0.00167 -5.06181 Z70 5.32077 -0.00002 0.00000 -0.00442 -0.00250 5.31827 X71 -5.74795 -0.00001 0.00000 0.00100 0.00007 -5.74788 Y71 -6.23593 0.00000 0.00000 -0.00059 -0.00084 -6.23677 Z71 -1.13777 0.00001 0.00000 -0.00342 -0.00176 -1.13953 X72 -4.11376 -0.00001 0.00000 0.00228 0.00115 -4.11261 Y72 -5.06536 -0.00001 0.00000 -0.00122 -0.00133 -5.06668 Z72 -1.55943 0.00000 0.00000 -0.00003 0.00127 -1.55816 X73 -5.11072 -0.00001 0.00000 -0.00018 -0.00093 -5.11165 Y73 -8.19432 0.00001 0.00000 -0.00082 -0.00106 -8.19537 Z73 -0.94222 -0.00001 0.00000 -0.00230 -0.00107 -0.94329 X74 -7.06692 0.00001 0.00000 0.00439 0.00297 -7.06395 Y74 -6.14547 0.00000 0.00000 0.00006 -0.00009 -6.14556 Z74 -2.72900 0.00001 0.00000 -0.00614 -0.00408 -2.73307 X75 0.90331 0.00000 0.00000 0.00006 -0.00039 0.90293 Y75 -6.84315 0.00000 0.00000 0.01145 0.01144 -6.83171 Z75 0.31220 0.00000 0.00000 0.00572 0.00529 0.31749 X76 2.36709 0.00002 0.00000 -0.00001 -0.00002 2.36707 Y76 -6.98517 0.00001 0.00000 0.01786 0.01777 -6.96739 Z76 1.76780 0.00001 0.00000 0.00659 0.00570 1.77350 X77 -0.21226 0.00000 0.00000 -0.00135 -0.00181 -0.21407 Y77 -5.15074 0.00001 0.00000 0.01175 0.01163 -5.13911 Z77 0.65210 0.00000 0.00000 -0.00029 -0.00018 0.65191 X78 -0.34431 0.00000 0.00000 0.00117 0.00088 -0.34343 Y78 -8.48111 -0.00001 0.00000 0.01117 0.01106 -8.47005 Z78 0.50048 0.00000 0.00000 0.01130 0.01106 0.51155 X79 0.07870 0.00000 0.00000 0.00193 0.00003 0.07874 Y79 -6.67002 0.00000 0.00000 -0.00439 -0.00391 -6.67393 Z79 -4.40952 0.00000 0.00000 0.00439 0.00423 -4.40528 X80 -0.97420 0.00000 0.00000 0.00168 -0.00029 -0.97449 Y80 -4.90468 -0.00001 0.00000 -0.00418 -0.00377 -4.90845 Z80 -4.29550 0.00000 0.00000 -0.00177 -0.00141 -4.29691 X81 0.95659 0.00000 0.00000 0.00307 0.00062 0.95721 Y81 -6.79631 0.00000 0.00000 -0.01018 -0.00943 -6.80574 Z81 -6.27769 0.00000 0.00000 0.00534 0.00489 -6.27280 X82 -1.25521 0.00000 0.00000 0.00218 0.00044 -1.25477 Y82 -8.23767 0.00000 0.00000 -0.00411 -0.00373 -8.24140 Z82 -4.21475 0.00000 0.00000 0.00862 0.00869 -4.20607 X83 -9.26267 0.00000 0.00000 -0.00661 -0.00659 -9.26926 Y83 -7.16587 -0.00001 0.00000 0.00167 0.00085 -7.16501 Z83 1.82495 0.00000 0.00000 -0.01202 -0.00940 1.81555 X84 -10.26667 0.00001 0.00000 -0.01004 -0.00952 -10.27619 Y84 -6.68734 -0.00001 0.00000 0.00168 0.00060 -6.68675 Z84 3.56781 -0.00002 0.00000 -0.01406 -0.01109 3.55672 X85 -10.62217 0.00001 0.00000 -0.00316 -0.00360 -10.62577 Y85 -7.18791 0.00000 0.00000 0.00364 0.00292 -7.18499 Z85 0.26764 0.00001 0.00000 -0.01500 -0.01197 0.25567 X86 -8.52648 -0.00001 0.00000 -0.00888 -0.00867 -8.53515 Y86 -9.08501 0.00001 0.00000 0.00094 0.00015 -9.08486 Z86 2.03491 -0.00001 0.00000 -0.01137 -0.00920 2.02571 X87 3.51581 0.00000 0.00000 0.00152 0.00033 3.51614 Y87 -9.34270 0.00000 0.00000 0.00207 0.00257 -9.34013 Z87 -2.66062 0.00000 0.00000 0.01511 0.01359 -2.64703 X88 2.16831 0.00000 0.00000 0.00161 0.00059 2.16890 Y88 -10.89061 0.00000 0.00000 0.00258 0.00297 -10.88765 Z88 -2.42380 0.00000 0.00000 0.01926 0.01798 -2.40582 X89 4.35560 0.00001 0.00000 0.00283 0.00108 4.35668 Y89 -9.53409 0.00000 0.00000 -0.00398 -0.00321 -9.53730 Z89 -4.53940 0.00000 0.00000 0.01632 0.01453 -4.52487 X90 5.00426 0.00000 0.00000 0.00057 -0.00018 5.00408 Y90 -9.58387 0.00000 0.00000 0.00693 0.00736 -9.57651 Z90 -1.24576 0.00000 0.00000 0.01694 0.01495 -1.23081 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.075532 0.001800 NO RMS Displacement 0.008007 0.001200 NO Predicted change in Energy=-3.715995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.431577 0.491341 -0.095881 2 17 0 1.518812 1.424891 3.546593 3 8 0 -0.320967 -0.886396 0.876251 4 8 0 1.975266 -0.612368 -0.191128 5 7 0 -0.911406 1.690833 0.633572 6 7 0 1.496290 2.079976 -0.092971 7 6 0 -1.589361 -1.093507 1.150176 8 6 0 -2.055227 -2.425101 1.354153 9 6 0 -3.385927 -2.584719 1.696429 10 1 0 -3.772274 -3.583890 1.850040 11 6 0 -4.279986 -1.515068 1.856209 12 6 0 -3.834630 -0.236721 1.658712 13 1 0 -4.500399 0.611903 1.768774 14 6 0 -2.496772 -0.014082 1.283309 15 6 0 -2.046463 1.329210 1.138778 16 1 0 -2.714142 2.100245 1.517512 17 6 0 -0.451255 3.079672 0.842990 18 1 0 -0.011266 3.082690 1.848530 19 6 0 -1.496010 4.185858 0.740158 20 1 0 -2.292798 4.050381 1.473435 21 1 0 -1.956330 4.169111 -0.254392 22 6 0 -0.821839 5.540057 0.983769 23 1 0 -0.470932 5.580506 2.021327 24 1 0 -1.558190 6.338222 0.865944 25 6 0 0.357565 5.767123 0.039788 26 1 0 0.848926 6.714957 0.270578 27 1 0 -0.010575 5.842616 -0.989997 28 6 0 1.382618 4.631212 0.120120 29 1 0 2.170024 4.807805 -0.616228 30 1 0 1.849016 4.609923 1.112154 31 6 0 0.683140 3.304220 -0.141892 32 1 0 0.258674 3.339683 -1.153104 33 6 0 2.788060 2.128480 -0.165414 34 1 0 3.252503 3.111736 -0.170572 35 6 0 3.687886 1.031367 -0.270885 36 6 0 5.065707 1.332806 -0.361716 37 1 0 5.383182 2.368362 -0.298254 38 6 0 5.976321 0.329384 -0.535360 39 6 0 5.519444 -0.996910 -0.647729 40 1 0 6.263442 -1.765633 -0.813257 41 6 0 4.188965 -1.356795 -0.566630 42 6 0 3.230276 -0.313398 -0.339401 43 8 0 -0.091062 0.386260 -1.594767 44 1 0 7.035481 0.543321 -0.605028 45 1 0 -5.309985 -1.709191 2.127042 46 6 0 -2.339465 1.459340 -2.080668 47 6 0 -1.122645 1.320043 -2.762660 48 1 0 -2.571243 2.444760 -1.687940 49 1 0 -0.547156 2.238988 -2.821234 50 6 0 -0.923151 0.432682 -3.959969 51 1 0 -1.503742 -0.485206 -3.914620 52 1 0 -1.224896 0.986888 -4.852629 53 1 0 0.134356 0.183726 -4.058347 54 6 0 -3.329896 0.452499 -1.855677 55 6 0 -3.032393 -0.925647 -1.850271 56 6 0 -4.648042 0.860596 -1.564973 57 6 0 -4.030463 -1.853635 -1.613794 58 1 0 -2.011107 -1.258501 -1.983776 59 6 0 -5.644893 -0.073526 -1.363794 60 1 0 -4.876611 1.919974 -1.523752 61 6 0 -5.337446 -1.433250 -1.388756 62 1 0 -3.787718 -2.908888 -1.586826 63 1 0 -6.659389 0.250441 -1.166065 64 1 0 -6.116006 -2.165667 -1.210719 65 6 0 3.732270 -2.811360 -0.731310 66 6 0 -1.110308 -3.620808 1.197422 67 6 0 2.759011 -2.913507 -1.922279 68 1 0 2.409947 -3.945403 -2.028630 69 1 0 1.890783 -2.270813 -1.783719 70 1 0 3.263302 -2.627656 -2.850747 71 6 0 3.047089 -3.289616 0.559762 72 1 0 2.180176 -2.676099 0.790733 73 1 0 2.713776 -4.325981 0.444851 74 1 0 3.745630 -3.248616 1.401670 75 6 0 -0.473312 -3.607992 -0.205459 76 1 0 -1.249930 -3.673644 -0.974656 77 1 0 0.114145 -2.708237 -0.373648 78 1 0 0.188991 -4.471379 -0.319913 79 6 0 -0.030702 -3.551800 2.293350 80 1 0 0.523201 -2.614981 2.245310 81 1 0 -0.492645 -3.634596 3.281961 82 1 0 0.677578 -4.377490 2.176478 83 6 0 4.907998 -3.756137 -1.014530 84 1 0 5.437455 -3.490546 -1.934352 85 1 0 5.628096 -3.773690 -0.191173 86 1 0 4.522796 -4.772093 -1.136432 87 6 0 -1.847244 -4.958301 1.351543 88 1 0 -1.131791 -5.773151 1.212551 89 1 0 -2.288978 -5.075673 2.345162 90 1 0 -2.636210 -5.077520 0.602822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0903776 0.0721091 0.0534755 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7004.1604091282 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7004.0470763856 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000008 -0.000989 0.000326 Ang= 0.12 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79567500. Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 5142. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2828 516. Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 5142. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 3411 3214. Error on total polarization charges = 0.02272 SCF Done: E(RwB97XD) = -3383.94053895 A.U. after 17 cycles NFock= 17 Conv=0.78D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000066453 0.000009385 -0.000000928 2 17 0.000022671 -0.000047314 -0.000097662 3 8 -0.000026004 -0.000032429 0.000021668 4 8 -0.000032680 0.000019518 -0.000003903 5 7 0.000041874 -0.000007044 -0.000002792 6 7 -0.000025668 0.000011223 0.000009735 7 6 0.000010689 -0.000010008 0.000011288 8 6 -0.000016511 -0.000007495 0.000006335 9 6 0.000008963 -0.000005557 -0.000002707 10 1 0.000005595 0.000002430 0.000001258 11 6 -0.000001094 0.000010444 -0.000001908 12 6 0.000016974 -0.000000394 0.000000733 13 1 0.000008960 0.000006570 0.000000872 14 6 0.000002734 0.000015656 0.000003358 15 6 -0.000009188 0.000001403 -0.000007075 16 1 -0.000000864 -0.000001888 0.000001855 17 6 -0.000018173 -0.000005972 0.000005030 18 1 0.000006197 0.000020442 0.000070410 19 6 -0.000003815 0.000013206 -0.000012365 20 1 -0.000003422 0.000006409 -0.000005547 21 1 0.000002419 0.000001086 0.000001054 22 6 -0.000008463 -0.000001582 -0.000001863 23 1 -0.000007204 -0.000000591 -0.000007592 24 1 0.000003923 0.000008916 -0.000005278 25 6 -0.000002138 0.000005271 -0.000004340 26 1 0.000000210 -0.000003116 -0.000003653 27 1 -0.000000080 0.000001539 -0.000001518 28 6 -0.000005618 -0.000007174 0.000000474 29 1 -0.000001498 -0.000003505 -0.000000386 30 1 -0.000006149 -0.000001453 -0.000003186 31 6 -0.000010290 -0.000002481 0.000006719 32 1 0.000007223 -0.000000029 0.000003133 33 6 -0.000008394 -0.000003035 -0.000001694 34 1 -0.000001168 -0.000001196 0.000005097 35 6 -0.000017745 0.000001242 0.000015169 36 6 0.000029935 -0.000006429 0.000010550 37 1 0.000004688 -0.000002152 0.000008804 38 6 -0.000005423 -0.000007150 0.000008438 39 6 0.000020549 -0.000010321 0.000005635 40 1 0.000007986 -0.000003239 0.000005021 41 6 -0.000014103 0.000011155 0.000006486 42 6 0.000009485 0.000002620 -0.000005494 43 8 0.000011551 -0.000002499 -0.000000072 44 1 0.000024912 -0.000006762 0.000008242 45 1 0.000014461 0.000000238 0.000000842 46 6 -0.000010345 -0.000000637 0.000008393 47 6 -0.000009074 0.000004715 0.000014590 48 1 -0.000005143 0.000000129 -0.000003043 49 1 -0.000002407 0.000003514 -0.000002278 50 6 -0.000020893 0.000129775 -0.000152655 51 1 0.000151607 -0.000219502 -0.000021567 52 1 0.000071933 0.000124895 0.000177090 53 1 -0.000180547 -0.000018322 -0.000018060 54 6 0.000008722 -0.000000808 -0.000001489 55 6 -0.000000727 0.000011166 -0.000001092 56 6 -0.000010097 -0.000000339 -0.000002283 57 6 0.000008817 0.000004640 -0.000000806 58 1 0.000007078 0.000012079 0.000005399 59 6 0.000001012 -0.000003507 -0.000000300 60 1 -0.000001252 -0.000002473 0.000000373 61 6 -0.000005867 0.000000672 0.000002981 62 1 0.000000988 0.000002029 0.000001212 63 1 -0.000005793 -0.000004317 0.000002919 64 1 -0.000001661 -0.000002313 0.000003073 65 6 0.000003623 -0.000002823 -0.000001310 66 6 0.000002092 0.000001603 -0.000000063 67 6 0.000003944 -0.000009047 0.000009354 68 1 -0.000001913 0.000001549 -0.000004924 69 1 0.000004097 0.000003659 -0.000002794 70 1 0.000010651 -0.000006727 -0.000006637 71 6 -0.000003917 -0.000000417 -0.000000828 72 1 0.000003173 0.000005289 0.000001290 73 1 -0.000007598 -0.000002912 -0.000005361 74 1 0.000001786 0.000001021 -0.000001646 75 6 -0.000001587 -0.000009542 -0.000001351 76 1 -0.000016029 -0.000015676 -0.000023229 77 1 -0.000007626 0.000016361 -0.000007633 78 1 0.000016312 0.000016168 0.000001693 79 6 -0.000002143 -0.000005971 0.000003804 80 1 -0.000007694 0.000003658 -0.000003295 81 1 0.000003513 0.000000331 -0.000002547 82 1 0.000007573 0.000009254 -0.000001939 83 6 0.000005169 -0.000006022 0.000000671 84 1 0.000005700 -0.000001583 0.000000524 85 1 0.000000825 -0.000003482 -0.000004410 86 1 0.000001850 -0.000013742 -0.000001893 87 6 0.000000480 -0.000001682 -0.000002794 88 1 0.000005651 0.000010897 -0.000002910 89 1 0.000003640 0.000000232 -0.000001082 90 1 0.000002230 0.000000270 -0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219502 RMS 0.000029728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 0.00014 0.00022 0.00038 0.00042 Eigenvalues --- 0.00047 0.00058 0.00074 0.00080 0.00109 Eigenvalues --- 0.00116 0.00130 0.00144 0.00165 0.00167 Eigenvalues --- 0.00178 0.00190 0.00222 0.00263 0.00275 Eigenvalues --- 0.00292 0.00314 0.00333 0.00347 0.00372 Eigenvalues --- 0.00434 0.00440 0.00483 0.00509 0.00559 Eigenvalues --- 0.00572 0.00586 0.00636 0.00671 0.00775 Eigenvalues --- 0.00802 0.00866 0.00919 0.00977 0.01109 Eigenvalues --- 0.01189 0.01253 0.01280 0.01301 0.01328 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01963 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02859 Eigenvalues --- 0.03071 0.03296 0.03358 0.03529 0.03630 Eigenvalues --- 0.03723 0.03870 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05518 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06578 0.06729 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08316 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09720 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10667 0.10768 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11075 0.11155 0.11238 0.11361 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13280 0.13425 0.13963 0.14586 Eigenvalues --- 0.14888 0.15365 0.15956 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18301 Eigenvalues --- 0.18390 0.18413 0.18421 0.19582 0.19928 Eigenvalues --- 0.19949 0.20091 0.20502 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24846 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28965 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32802 0.36530 Eigenvalues --- 0.37392 0.39414 0.40769 0.41312 0.41811 Eigenvalues --- 0.42232 0.42438 0.44045 0.45412 0.45982 Eigenvalues --- 0.47639 0.48652 0.49443 0.51547 0.52267 Eigenvalues --- 0.54222 0.59160 0.60365 0.61309 0.62003 Eigenvalues --- 0.62765 0.63275 0.66211 0.67152 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70731 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74056 0.75687 Eigenvalues --- 0.76301 0.76924 0.77204 0.79051 0.79933 Eigenvalues --- 0.80253 0.80679 0.80889 0.81127 0.81416 Eigenvalues --- 0.81471 0.82443 0.82931 0.83167 0.83822 Eigenvalues --- 0.83901 0.84605 0.85288 0.85647 0.86803 Eigenvalues --- 0.87227 0.87389 0.87457 0.87614 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98559 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09071 1.10477 Eigenvalues --- 1.14956 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29901 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46793 -0.39874 0.39373 -0.32971 Y43 Z46 Z48 Y46 Z4 1 0.24501 -0.10184 0.08848 -0.08675 0.07800 RFO step: Lambda0=2.054495463D-12 Lambda=-1.10799052D-05. Linear search not attempted -- option 19 set. TrRot= 0.000959 -0.000007 -0.000148 -0.590439 -0.000199 0.590389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83395 -0.00007 0.00000 -0.00182 -0.00085 -0.83479 Y1 0.91073 0.00001 0.00000 0.00012 0.00017 0.91090 Z1 0.19520 0.00000 0.00000 0.00281 0.00242 0.19762 X2 -2.87640 0.00002 0.00000 0.05725 0.05946 -2.81694 Y2 2.74703 -0.00005 0.00000 -0.00072 -0.00133 2.74571 Z2 -6.67280 -0.00010 0.00000 -0.05624 -0.05716 -6.72996 X3 0.60226 -0.00003 0.00000 -0.00263 -0.00148 0.60078 Y3 -1.66641 -0.00003 0.00000 -0.00116 -0.00138 -1.66780 Z3 -1.66793 0.00002 0.00000 0.00361 0.00374 -1.66419 X4 -3.74416 -0.00003 0.00000 -0.00219 -0.00135 -3.74550 Y4 -1.18715 0.00002 0.00000 0.00112 0.00135 -1.18581 Z4 0.34321 0.00000 0.00000 0.00188 0.00125 0.34446 X5 1.69954 0.00004 0.00000 -0.00394 -0.00262 1.69692 Y5 3.20211 -0.00001 0.00000 0.00010 -0.00012 3.20199 Z5 -1.15015 0.00000 0.00000 -0.00084 -0.00106 -1.15121 X6 -2.85657 -0.00003 0.00000 -0.00235 -0.00123 -2.85779 Y6 3.90559 0.00001 0.00000 0.00076 0.00092 3.90652 Z6 0.21889 0.00001 0.00000 0.00480 0.00375 0.22264 X7 3.00193 0.00001 0.00000 -0.00233 -0.00112 3.00081 Y7 -2.04337 -0.00001 0.00000 -0.00045 -0.00085 -2.04422 Z7 -2.18357 0.00001 0.00000 0.00347 0.00404 -2.17953 X8 3.89222 -0.00002 0.00000 -0.00169 -0.00054 3.89168 Y8 -4.55199 -0.00001 0.00000 -0.00021 -0.00070 -4.55270 Z8 -2.59566 0.00001 0.00000 0.00366 0.00467 -2.59099 X9 6.40965 0.00001 0.00000 -0.00105 0.00019 6.40984 Y9 -4.83730 -0.00001 0.00000 0.00011 -0.00058 -4.83788 Z9 -3.23909 0.00000 0.00000 0.00574 0.00719 -3.23190 X10 7.14719 0.00001 0.00000 -0.00052 0.00069 7.14788 Y10 -6.71941 0.00000 0.00000 0.00020 -0.00056 -6.71997 Z10 -3.54917 0.00000 0.00000 0.00650 0.00828 -3.54089 X11 8.09280 0.00000 0.00000 -0.00108 0.00032 8.09312 Y11 -2.80668 0.00001 0.00000 0.00028 -0.00053 -2.80721 Z11 -3.51311 0.00000 0.00000 0.00699 0.00850 -3.50462 X12 7.24165 0.00002 0.00000 -0.00195 -0.00050 7.24116 Y12 -0.39840 0.00000 0.00000 0.00023 -0.00048 -0.39888 Z12 -3.11433 0.00000 0.00000 0.00538 0.00648 -3.10785 X13 8.49463 0.00001 0.00000 -0.00213 -0.00057 8.49407 Y13 1.21197 0.00001 0.00000 0.00045 -0.00035 1.21162 Z13 -3.30039 0.00000 0.00000 0.00571 0.00684 -3.29355 X14 4.71011 0.00000 0.00000 -0.00266 -0.00130 4.70881 Y14 0.00523 0.00002 0.00000 -0.00008 -0.00060 0.00463 Z14 -2.40696 0.00000 0.00000 0.00316 0.00379 -2.40316 X15 3.84943 -0.00001 0.00000 -0.00339 -0.00195 3.84748 Y15 2.53735 0.00000 0.00000 0.00001 -0.00043 2.53692 Z15 -2.10686 -0.00001 0.00000 0.00057 0.00078 -2.10608 X16 5.10790 0.00000 0.00000 -0.00356 -0.00193 5.10597 Y16 4.00699 0.00000 0.00000 -0.00026 -0.00083 4.00616 Z16 -2.80229 0.00000 0.00000 -0.00025 0.00000 -2.80228 X17 0.82175 -0.00002 0.00000 -0.00555 -0.00404 0.81770 Y17 5.82796 -0.00001 0.00000 -0.00077 -0.00099 5.82697 Z17 -1.51793 0.00001 0.00000 -0.00266 -0.00332 -1.52125 X18 -0.00466 0.00001 0.00000 -0.00900 -0.00718 -0.01183 Y18 5.85269 0.00002 0.00000 -0.00394 -0.00432 5.84837 Z18 -3.42018 0.00007 0.00000 -0.00112 -0.00191 -3.42209 X19 2.78810 0.00000 0.00000 -0.00580 -0.00422 2.78388 Y19 7.92289 0.00001 0.00000 0.00025 -0.00004 7.92285 Z19 -1.29415 -0.00001 0.00000 -0.01090 -0.01146 -1.30562 X20 4.29840 0.00000 0.00000 -0.00977 -0.00798 4.29042 Y20 7.68818 0.00001 0.00000 -0.00124 -0.00177 7.68642 Z20 -2.67863 -0.00001 0.00000 -0.01498 -0.01527 -2.69390 X21 3.65307 0.00000 0.00000 -0.00043 0.00083 3.65391 Y21 7.87259 0.00000 0.00000 0.00320 0.00307 7.87567 Z21 0.58713 0.00000 0.00000 -0.01329 -0.01371 0.57342 X22 1.50628 -0.00001 0.00000 -0.00798 -0.00620 1.50008 Y22 10.48261 0.00000 0.00000 -0.00087 -0.00115 10.48146 Z22 -1.72840 0.00000 0.00000 -0.01119 -0.01226 -1.74065 X23 0.84812 -0.00001 0.00000 -0.01362 -0.01152 0.83660 Y23 10.57936 0.00000 0.00000 -0.00414 -0.00460 10.57476 Z23 -3.68987 -0.00001 0.00000 -0.00947 -0.01065 -3.70052 X24 2.89183 0.00000 0.00000 -0.00786 -0.00605 2.88578 Y24 11.99313 0.00001 0.00000 0.00001 -0.00031 11.99282 Z24 -1.48459 -0.00001 0.00000 -0.01750 -0.01850 -1.50308 X25 -0.72873 0.00000 0.00000 -0.00305 -0.00155 -0.73028 Y25 10.88324 0.00001 0.00000 0.00094 0.00098 10.88422 Z25 0.05426 0.00000 0.00000 -0.00551 -0.00699 0.04727 X26 -1.66244 0.00000 0.00000 -0.00455 -0.00288 -1.66533 Y26 12.67603 0.00000 0.00000 0.00031 0.00034 12.67638 Z26 -0.36368 0.00000 0.00000 -0.00500 -0.00683 -0.37052 X27 -0.03875 0.00000 0.00000 0.00227 0.00346 -0.03529 Y27 11.00586 0.00000 0.00000 0.00327 0.00348 11.00934 Z27 2.00367 0.00000 0.00000 -0.00754 -0.00891 1.99475 X28 -2.65777 -0.00001 0.00000 -0.00317 -0.00175 -2.65952 Y28 8.73178 -0.00001 0.00000 0.00048 0.00060 8.73238 Z28 -0.12755 0.00000 0.00000 0.00199 0.00044 -0.12711 X29 -4.15063 0.00000 0.00000 0.00054 0.00174 -4.14888 Y29 9.04418 0.00000 0.00000 0.00196 0.00230 9.04648 Z29 1.26367 0.00000 0.00000 0.00560 0.00376 1.26743 X30 -3.53398 -0.00001 0.00000 -0.00823 -0.00650 -3.54048 Y30 8.71011 0.00000 0.00000 -0.00160 -0.00165 8.70846 Z30 -2.00494 0.00000 0.00000 0.00437 0.00267 -2.00226 X31 -1.32839 -0.00001 0.00000 -0.00190 -0.00068 -1.32908 Y31 6.22324 0.00000 0.00000 0.00094 0.00103 6.22427 Z31 0.34219 0.00001 0.00000 0.00115 0.00009 0.34228 X32 -0.53161 0.00001 0.00000 0.00167 0.00257 -0.52904 Y32 6.27100 0.00000 0.00000 0.00202 0.00229 6.27328 Z32 2.25591 0.00000 0.00000 -0.00037 -0.00130 2.25462 X33 -5.29832 -0.00001 0.00000 -0.00186 -0.00076 -5.29909 Y33 3.98709 0.00000 0.00000 0.00094 0.00124 3.98833 Z33 0.35023 0.00000 0.00000 0.01590 0.01443 0.36466 X34 -6.18259 0.00000 0.00000 -0.00139 -0.00020 -6.18280 Y34 5.84185 0.00000 0.00000 0.00104 0.00139 5.84324 Z34 0.37904 0.00001 0.00000 0.02206 0.02024 0.39929 X35 -6.99192 -0.00002 0.00000 -0.00126 -0.00029 -6.99221 Y35 1.90573 0.00000 0.00000 0.00090 0.00131 1.90704 Z35 0.52100 0.00002 0.00000 0.01951 0.01800 0.53900 X36 -9.59807 0.00003 0.00000 -0.00037 0.00059 -9.59748 Y36 2.46419 -0.00001 0.00000 0.00103 0.00158 2.46578 Z36 0.69216 0.00001 0.00000 0.03075 0.02874 0.72090 X37 -10.20462 0.00000 0.00000 -0.00006 0.00101 -10.20361 Y37 4.42025 0.00000 0.00000 0.00146 0.00204 4.42228 Z37 0.59320 0.00001 0.00000 0.03932 0.03699 0.63019 X38 -11.31302 -0.00001 0.00000 0.00026 0.00108 -11.31195 Y38 0.55830 -0.00001 0.00000 0.00048 0.00116 0.55946 Z38 0.99374 0.00001 0.00000 0.03035 0.02827 1.02201 X39 -10.44134 0.00002 0.00000 -0.00004 0.00062 -10.44072 Y39 -1.94726 -0.00001 0.00000 -0.00045 0.00021 -1.94706 Z39 1.17949 0.00001 0.00000 0.01720 0.01555 1.19503 X40 -11.84297 0.00001 0.00000 0.00050 0.00104 -11.84193 Y40 -3.40839 0.00000 0.00000 -0.00121 -0.00045 -3.40884 Z40 1.47170 0.00001 0.00000 0.01589 0.01416 1.48585 X41 -7.92431 -0.00001 0.00000 -0.00095 -0.00029 -7.92460 Y41 -2.61670 0.00001 0.00000 -0.00060 -0.00009 -2.61679 Z41 1.02520 0.00001 0.00000 0.00595 0.00478 1.02998 X42 -6.11851 0.00001 0.00000 -0.00152 -0.00069 -6.11920 Y42 -0.63379 0.00000 0.00000 0.00050 0.00087 -0.63292 Z42 0.62348 -0.00001 0.00000 0.00905 0.00796 0.63144 X43 0.14684 0.00001 0.00000 0.00141 0.00190 0.14874 Y43 0.68293 0.00000 0.00000 0.00133 0.00166 0.68458 Z43 3.02786 0.00000 0.00000 0.00173 0.00153 3.02939 X44 -13.31631 0.00002 0.00000 0.00099 0.00180 -13.31451 Y44 0.95401 -0.00001 0.00000 0.00052 0.00131 0.95532 Z44 1.12463 0.00001 0.00000 0.03913 0.03667 1.16130 X45 10.04186 0.00001 0.00000 -0.00046 0.00100 10.04286 Y45 -3.16075 0.00000 0.00000 0.00050 -0.00046 -3.16121 Z45 -4.02384 0.00000 0.00000 0.00908 0.01095 -4.01290 X46 4.38603 -0.00001 0.00000 0.00199 0.00243 4.38846 Y46 2.71493 0.00000 0.00000 0.00205 0.00226 2.71719 Z46 3.98092 0.00001 0.00000 -0.00204 -0.00176 3.97916 X47 2.08409 -0.00001 0.00000 0.00233 0.00254 2.08663 Y47 2.42875 0.00000 0.00000 0.00418 0.00465 2.43340 Z47 5.26034 0.00001 0.00000 -0.00083 -0.00091 5.25944 X48 4.81940 -0.00001 0.00000 0.00231 0.00297 4.82237 Y48 4.58707 0.00000 0.00000 0.00103 0.00114 4.58822 Z48 3.26150 0.00000 0.00000 -0.00458 -0.00444 3.25706 X49 0.99014 0.00000 0.00000 0.00263 0.00290 0.99304 Y49 4.16008 0.00000 0.00000 0.00453 0.00507 4.16515 Z49 5.38812 0.00000 0.00000 -0.00269 -0.00313 5.38499 X50 1.70702 -0.00002 0.00000 0.00273 0.00248 1.70950 Y50 0.72455 0.00013 0.00000 0.00702 0.00776 0.73231 Z50 7.50240 -0.00015 0.00000 0.00138 0.00143 7.50383 X51 2.81054 0.00015 0.00000 0.00326 0.00294 2.81348 Y51 -1.00504 -0.00022 0.00000 0.00643 0.00710 -0.99794 Z51 7.39966 -0.00002 0.00000 0.00342 0.00385 7.40351 X52 2.26902 0.00007 0.00000 0.00292 0.00245 2.27146 Y52 1.75429 0.00012 0.00000 0.00956 0.01046 1.76475 Z52 9.20279 0.00018 0.00000 0.00052 0.00055 9.20334 X53 -0.29019 -0.00018 0.00000 0.00228 0.00198 -0.28821 Y53 0.24496 -0.00002 0.00000 0.00725 0.00811 0.25307 Z53 7.67746 -0.00002 0.00000 0.00166 0.00144 7.67889 X54 6.26553 0.00001 0.00000 0.00114 0.00156 6.26709 Y54 0.82390 0.00000 0.00000 0.00075 0.00082 0.82472 Z54 3.53889 0.00000 0.00000 -0.00013 0.00067 3.53956 X55 5.71259 0.00000 0.00000 -0.00025 0.00004 5.71264 Y55 -1.78209 0.00001 0.00000 0.00098 0.00107 -1.78101 Z55 3.49710 0.00000 0.00000 0.00304 0.00404 3.50113 X56 8.75517 -0.00001 0.00000 0.00153 0.00207 8.75725 Y56 1.61012 0.00000 0.00000 -0.00122 -0.00134 1.60879 Z56 3.00522 0.00000 0.00000 -0.00122 -0.00009 3.00512 X57 7.60606 0.00001 0.00000 -0.00122 -0.00094 7.60511 Y57 -3.52382 0.00000 0.00000 -0.00062 -0.00067 -3.52449 Z57 3.03512 0.00000 0.00000 0.00517 0.00667 3.04179 X58 3.78422 0.00001 0.00000 -0.00058 -0.00037 3.78385 Y58 -2.42074 0.00001 0.00000 0.00242 0.00263 -2.41811 Z58 3.73689 0.00001 0.00000 0.00394 0.00469 3.74157 X59 10.64620 0.00000 0.00000 0.00062 0.00114 10.64734 Y59 -0.14397 0.00000 0.00000 -0.00277 -0.00302 -0.14700 Z59 2.60980 0.00000 0.00000 0.00117 0.00280 2.61260 X60 9.18022 0.00000 0.00000 0.00260 0.00325 9.18347 Y60 3.61433 0.00000 0.00000 -0.00152 -0.00166 3.61267 Z60 2.95160 0.00000 0.00000 -0.00379 -0.00281 2.94878 X61 10.07419 -0.00001 0.00000 -0.00075 -0.00036 10.07383 Y61 -2.71588 0.00000 0.00000 -0.00243 -0.00266 -2.71853 Z61 2.62574 0.00000 0.00000 0.00440 0.00622 2.63196 X62 7.15454 0.00000 0.00000 -0.00227 -0.00208 7.15246 Y62 -5.51884 0.00000 0.00000 -0.00047 -0.00051 -5.51935 Z62 2.95991 0.00000 0.00000 0.00766 0.00931 2.96922 X63 12.56213 -0.00001 0.00000 0.00098 0.00160 12.56372 Y63 0.47924 0.00000 0.00000 -0.00429 -0.00469 0.47455 Z63 2.24843 0.00000 0.00000 0.00051 0.00239 2.25081 X64 11.55124 0.00000 0.00000 -0.00144 -0.00106 11.55018 Y64 -4.09079 0.00000 0.00000 -0.00368 -0.00402 -4.09481 Z64 2.27734 0.00000 0.00000 0.00633 0.00854 2.28588 X65 -7.05238 0.00000 0.00000 -0.00130 -0.00083 -7.05321 Y65 -5.36579 0.00000 0.00000 -0.00199 -0.00150 -5.36729 Z65 1.30699 0.00000 0.00000 -0.00810 -0.00882 1.29818 X66 2.11382 0.00000 0.00000 -0.00177 -0.00077 2.11304 Y66 -6.82108 0.00000 0.00000 -0.00044 -0.00081 -6.82189 Z66 -2.33041 0.00000 0.00000 0.00075 0.00170 -2.32870 X67 -5.21852 0.00000 0.00000 0.00032 0.00041 -5.21811 Y67 -5.57834 -0.00001 0.00000 -0.01227 -0.01162 -5.58996 Z67 3.56019 0.00001 0.00000 -0.01053 -0.01092 3.54927 X68 -4.55252 0.00000 0.00000 0.00235 0.00231 -4.55020 Y68 -7.52820 0.00000 0.00000 -0.01242 -0.01179 -7.53999 Z68 3.74043 0.00000 0.00000 -0.02127 -0.02133 3.71910 X69 -3.58143 0.00000 0.00000 -0.00099 -0.00080 -3.58223 Y69 -4.35512 0.00000 0.00000 -0.00942 -0.00888 -4.36400 Z69 3.31683 0.00000 0.00000 -0.00516 -0.00542 3.31141 X70 -6.17807 0.00001 0.00000 0.00097 0.00080 -6.17728 Y70 -5.06181 -0.00001 0.00000 -0.02244 -0.02155 -5.08335 Z70 5.31827 -0.00001 0.00000 -0.00737 -0.00798 5.31029 X71 -5.74788 0.00000 0.00000 -0.00345 -0.00262 -5.75050 Y71 -6.23677 0.00000 0.00000 0.00890 0.00906 -6.22772 Z71 -1.13953 0.00000 0.00000 -0.01303 -0.01344 -1.15297 X72 -4.11261 0.00000 0.00000 -0.00255 -0.00159 -4.11420 Y72 -5.06668 0.00001 0.00000 0.00925 0.00927 -5.05741 Z72 -1.55816 0.00000 0.00000 -0.00841 -0.00868 -1.56684 X73 -5.11165 -0.00001 0.00000 -0.00530 -0.00459 -5.11625 Y73 -8.19537 0.00000 0.00000 0.00744 0.00759 -8.18779 Z73 -0.94329 -0.00001 0.00000 -0.02274 -0.02282 -0.96611 X74 -7.06395 0.00000 0.00000 -0.00431 -0.00321 -7.06716 Y74 -6.14556 0.00000 0.00000 0.01771 0.01776 -6.12780 Z74 -2.73307 0.00000 0.00000 -0.01174 -0.01238 -2.74545 X75 0.90293 0.00000 0.00000 -0.00621 -0.00565 0.89728 Y75 -6.83171 -0.00001 0.00000 -0.00116 -0.00117 -6.83288 Z75 0.31749 0.00000 0.00000 -0.00142 -0.00066 0.31682 X76 2.36707 -0.00002 0.00000 -0.00874 -0.00843 2.35865 Y76 -6.96739 -0.00002 0.00000 -0.00170 -0.00163 -6.96903 Z76 1.77350 -0.00002 0.00000 0.00100 0.00202 1.77552 X77 -0.21407 -0.00001 0.00000 -0.00652 -0.00593 -0.21999 Y77 -5.13911 0.00002 0.00000 -0.00114 -0.00106 -5.14017 Z77 0.65191 -0.00001 0.00000 -0.00294 -0.00256 0.64936 X78 -0.34343 0.00002 0.00000 -0.00673 -0.00628 -0.34971 Y78 -8.47005 0.00002 0.00000 -0.00101 -0.00095 -8.47099 Z78 0.51155 0.00000 0.00000 -0.00406 -0.00333 0.50822 X79 0.07874 0.00000 0.00000 0.00164 0.00299 0.08173 Y79 -6.67393 -0.00001 0.00000 -0.00011 -0.00061 -6.67454 Z79 -4.40528 0.00000 0.00000 -0.00257 -0.00196 -4.40724 X80 -0.97449 -0.00001 0.00000 0.00139 0.00281 -0.97168 Y80 -4.90845 0.00000 0.00000 -0.00014 -0.00058 -4.90903 Z80 -4.29691 0.00000 0.00000 -0.00413 -0.00389 -4.30080 X81 0.95721 0.00000 0.00000 0.00467 0.00633 0.96353 Y81 -6.80574 0.00000 0.00000 0.00011 -0.00064 -6.80638 Z81 -6.27280 0.00000 0.00000 -0.00114 -0.00038 -6.27317 X82 -1.25477 0.00001 0.00000 0.00126 0.00250 -1.25227 Y82 -8.24140 0.00001 0.00000 -0.00005 -0.00046 -8.24186 Z82 -4.20607 0.00000 0.00000 -0.00495 -0.00439 -4.21046 X83 -9.26926 0.00001 0.00000 -0.00120 -0.00090 -9.27016 Y83 -7.16501 -0.00001 0.00000 -0.00408 -0.00341 -7.16843 Z83 1.81555 0.00000 0.00000 -0.01509 -0.01598 1.79957 X84 -10.27619 0.00001 0.00000 0.00082 0.00086 -10.27533 Y84 -6.68675 0.00000 0.00000 -0.01324 -0.01234 -6.69908 Z84 3.55672 0.00000 0.00000 -0.01155 -0.01266 3.54406 X85 -10.62577 0.00000 0.00000 -0.00288 -0.00232 -10.62809 Y85 -7.18499 0.00000 0.00000 0.00460 0.00516 -7.17983 Z85 0.25567 0.00000 0.00000 -0.01368 -0.01479 0.24088 X86 -8.53515 0.00000 0.00000 -0.00148 -0.00131 -8.53646 Y86 -9.08486 -0.00001 0.00000 -0.00527 -0.00462 -9.08948 Z86 2.02571 0.00000 0.00000 -0.02611 -0.02666 1.99905 X87 3.51614 0.00000 0.00000 -0.00093 -0.00001 3.51613 Y87 -9.34013 0.00000 0.00000 -0.00019 -0.00067 -9.34080 Z87 -2.64703 0.00000 0.00000 0.00263 0.00410 -2.64293 X88 2.16890 0.00001 0.00000 -0.00110 -0.00029 2.16861 Y88 -10.88765 0.00001 0.00000 -0.00037 -0.00075 -10.88840 Z88 -2.40582 0.00000 0.00000 0.00035 0.00177 -2.40405 X89 4.35668 0.00000 0.00000 0.00217 0.00340 4.36008 Y89 -9.53730 0.00000 0.00000 0.00013 -0.00060 -9.53790 Z89 -4.52487 0.00000 0.00000 0.00400 0.00563 -4.51924 X90 5.00408 0.00000 0.00000 -0.00317 -0.00249 5.00159 Y90 -9.57651 0.00000 0.00000 -0.00004 -0.00043 -9.57695 Z90 -1.23081 0.00000 0.00000 0.00502 0.00676 -1.22406 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.059460 0.001800 NO RMS Displacement 0.008816 0.001200 NO Predicted change in Energy=-5.578651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.432979 0.491713 -0.097540 2 17 0 1.485016 1.426148 3.576958 3 8 0 -0.319008 -0.886972 0.873862 4 8 0 1.977756 -0.610364 -0.190576 5 7 0 -0.910420 1.690398 0.632283 6 7 0 1.496803 2.081481 -0.095157 7 6 0 -1.587661 -1.094558 1.146770 8 6 0 -2.053077 -2.426311 1.350593 9 6 0 -3.384312 -2.586626 1.690605 10 1 0 -3.770352 -3.585984 1.843743 11 6 0 -4.279285 -1.517489 1.848611 12 6 0 -3.834223 -0.238901 1.652013 13 1 0 -4.500617 0.609381 1.761057 14 6 0 -2.495809 -0.015570 1.278938 15 6 0 -2.045964 1.328046 1.135812 16 1 0 -2.714460 2.098555 1.514154 17 6 0 -0.450619 3.079164 0.842691 18 1 0 -0.009717 3.081129 1.847789 19 6 0 -1.495950 4.185051 0.742962 20 1 0 -2.291196 4.048389 1.477698 21 1 0 -1.958199 4.169224 -0.250714 22 6 0 -0.821837 5.539221 0.986955 23 1 0 -0.468909 5.578511 2.023884 24 1 0 -1.558720 6.337241 0.871577 25 6 0 0.355642 5.767869 0.040995 26 1 0 0.846893 6.715796 0.271692 27 1 0 -0.014434 5.844010 -0.988056 28 6 0 1.381511 4.632531 0.118603 29 1 0 2.167488 4.810288 -0.618974 30 1 0 1.849701 4.610784 1.109790 31 6 0 0.682569 3.305186 -0.143225 32 1 0 0.257111 3.340611 -1.154022 33 6 0 2.788336 2.131071 -0.172307 34 1 0 3.251808 3.114753 -0.180577 35 6 0 3.688736 1.034588 -0.278564 36 6 0 5.065939 1.337139 -0.374169 37 1 0 5.382427 2.373223 -0.315240 38 6 0 5.977113 0.334040 -0.546498 39 6 0 5.521480 -0.993186 -0.651959 40 1 0 6.265909 -1.761822 -0.815901 41 6 0 4.191683 -1.354168 -0.566016 42 6 0 3.232319 -0.310809 -0.341585 43 8 0 -0.089927 0.386463 -1.596287 44 1 0 7.035785 0.548804 -0.619904 45 1 0 -5.309719 -1.712163 2.117458 46 6 0 -2.338979 1.458115 -2.082539 47 6 0 -1.121620 1.320653 -2.764008 48 1 0 -2.572000 2.442921 -1.688958 49 1 0 -0.546907 2.240173 -2.821332 50 6 0 -0.920607 0.434619 -3.962039 51 1 0 -1.500848 -0.483982 -3.918043 52 1 0 -1.222051 0.989694 -4.854656 53 1 0 0.137408 0.186534 -4.059533 54 6 0 -3.328428 0.449941 -1.859186 55 6 0 -3.029190 -0.927842 -1.854800 56 6 0 -4.647333 0.856103 -1.569230 57 6 0 -4.026277 -1.857325 -1.620109 58 1 0 -2.007364 -1.259221 -1.987750 59 6 0 -5.643204 -0.079494 -1.369970 60 1 0 -4.877278 1.915151 -1.527156 61 6 0 -5.334019 -1.438799 -1.395981 62 1 0 -3.782235 -2.912300 -1.593943 63 1 0 -6.658303 0.242974 -1.172915 64 1 0 -6.111838 -2.172382 -1.219475 65 6 0 3.736405 -2.809930 -0.723281 66 6 0 -1.107097 -3.621506 1.196600 67 6 0 2.763471 -2.918581 -1.913877 68 1 0 2.414198 -3.950909 -2.014575 69 1 0 1.895333 -2.274938 -1.779113 70 1 0 3.268074 -2.637983 -2.843698 71 6 0 3.051518 -3.282588 0.569973 72 1 0 2.183463 -2.669433 0.797542 73 1 0 2.720056 -4.320055 0.460175 74 1 0 3.749697 -3.236170 1.411875 75 6 0 -0.466483 -3.609000 -0.204565 76 1 0 -1.241014 -3.675703 -0.975741 77 1 0 0.120635 -2.708861 -0.371667 78 1 0 0.196834 -4.471872 -0.316778 79 6 0 -0.030343 -3.551258 2.295248 80 1 0 0.523053 -2.614072 2.248276 81 1 0 -0.494731 -3.633998 3.282712 82 1 0 0.678852 -4.376443 2.180515 83 6 0 4.913038 -3.755071 -1.001477 84 1 0 5.442084 -3.494183 -1.922816 85 1 0 5.633267 -3.767264 -0.178157 86 1 0 4.528852 -4.772039 -1.117624 87 6 0 -1.843640 -4.959355 1.349430 88 1 0 -1.127375 -5.773828 1.212523 89 1 0 -2.287838 -5.076603 2.341960 90 1 0 -2.630655 -5.079260 0.598761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0902383 0.0720629 0.0534883 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7002.4226859256 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7002.3094073446 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000615 -0.000404 Ang= 0.08 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79505712. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 5143. Iteration 1 A*A^-1 deviation from orthogonality is 5.12D-15 for 5124 3057. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 5143. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3418 3221. Error on total polarization charges = 0.02275 SCF Done: E(RwB97XD) = -3383.94054116 A.U. after 16 cycles NFock= 16 Conv=0.74D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000016395 0.000008629 -0.000043230 2 17 0.000005518 0.000013605 0.000090257 3 8 0.000042769 -0.000006706 -0.000008129 4 8 0.000008227 -0.000022665 0.000020375 5 7 -0.000025199 -0.000000892 0.000014418 6 7 0.000039250 -0.000011127 -0.000046221 7 6 0.000001673 0.000001077 0.000000954 8 6 0.000003035 -0.000001939 0.000000627 9 6 0.000004378 0.000005133 0.000001498 10 1 0.000002598 0.000001773 -0.000000661 11 6 -0.000002557 -0.000001344 -0.000000619 12 6 -0.000004184 0.000000237 -0.000009216 13 1 -0.000002323 -0.000001459 0.000003233 14 6 -0.000005002 -0.000002814 0.000002456 15 6 0.000002745 0.000001163 0.000000677 16 1 -0.000001703 -0.000000202 0.000000939 17 6 -0.000000672 0.000001322 0.000006876 18 1 -0.000013799 -0.000018325 -0.000045376 19 6 -0.000003197 0.000012721 0.000000666 20 1 -0.000001912 0.000005925 -0.000002505 21 1 0.000003586 0.000002448 0.000005843 22 6 -0.000006032 -0.000005571 -0.000002049 23 1 -0.000002763 -0.000001093 -0.000002600 24 1 0.000007821 0.000009899 -0.000001974 25 6 0.000002910 0.000008453 -0.000004371 26 1 0.000005621 -0.000010685 -0.000002041 27 1 -0.000003623 0.000000562 -0.000006474 28 6 -0.000008464 -0.000016526 -0.000002053 29 1 -0.000001247 -0.000001232 -0.000000008 30 1 -0.000001960 -0.000000955 -0.000002439 31 6 -0.000000943 0.000007205 0.000004868 32 1 -0.000005461 0.000000562 -0.000005896 33 6 -0.000025755 -0.000000901 -0.000018342 34 1 -0.000009414 0.000002864 0.000001797 35 6 0.000001031 0.000007717 -0.000002392 36 6 -0.000026922 -0.000007416 0.000007591 37 1 -0.000011841 0.000017688 0.000006656 38 6 -0.000002550 0.000032817 0.000003842 39 6 -0.000011723 -0.000020411 0.000007523 40 1 0.000004569 0.000001073 0.000004890 41 6 0.000025588 0.000000153 -0.000000160 42 6 -0.000002678 -0.000017671 0.000003521 43 8 0.000002885 0.000005444 0.000012531 44 1 -0.000018120 0.000007774 0.000009574 45 1 0.000000741 0.000000454 -0.000000008 46 6 -0.000000887 -0.000005036 0.000003388 47 6 -0.000001476 0.000006221 0.000001962 48 1 -0.000004771 -0.000003025 0.000001503 49 1 0.000004256 -0.000004979 -0.000000122 50 6 0.000013353 0.000024483 -0.000015318 51 1 0.000012920 -0.000017899 -0.000000928 52 1 0.000006545 0.000015024 0.000006273 53 1 -0.000035263 -0.000002983 0.000001674 54 6 -0.000005091 0.000005108 0.000000074 55 6 0.000001044 0.000004019 0.000004490 56 6 -0.000000227 0.000000545 0.000002190 57 6 0.000001521 0.000004245 0.000003642 58 1 0.000004107 0.000004692 0.000001715 59 6 -0.000003714 0.000004653 0.000003293 60 1 -0.000002130 -0.000002329 0.000000716 61 6 -0.000002347 0.000004930 0.000002757 62 1 -0.000004243 0.000003117 0.000000000 63 1 -0.000004880 -0.000000811 0.000001749 64 1 -0.000004047 0.000002008 0.000002119 65 6 0.000005168 -0.000008832 0.000003961 66 6 0.000007006 -0.000004185 -0.000001637 67 6 0.000006886 0.000005288 -0.000003955 68 1 0.000015580 -0.000031375 -0.000001623 69 1 0.000008986 0.000012445 -0.000006222 70 1 -0.000005199 0.000004679 0.000028056 71 6 0.000007747 0.000007284 -0.000011885 72 1 0.000002637 0.000009542 -0.000001001 73 1 -0.000003513 -0.000023523 -0.000005313 74 1 -0.000004718 0.000000883 -0.000013234 75 6 -0.000001201 -0.000005029 0.000002155 76 1 -0.000001773 -0.000010527 -0.000007346 77 1 0.000000573 0.000014335 -0.000003288 78 1 0.000008998 -0.000000271 0.000003421 79 6 -0.000000732 -0.000002732 0.000000490 80 1 -0.000001594 0.000007864 0.000000333 81 1 0.000003134 0.000001636 -0.000005210 82 1 0.000001556 0.000002213 -0.000001820 83 6 0.000015873 0.000007988 -0.000002524 84 1 -0.000005244 0.000004032 0.000027992 85 1 -0.000005679 -0.000003127 -0.000015524 86 1 0.000014240 -0.000037582 0.000004153 87 6 0.000004087 0.000001162 -0.000003067 88 1 0.000002750 0.000002919 -0.000004610 89 1 -0.000000074 -0.000002911 -0.000004654 90 1 0.000001328 -0.000000926 -0.000003676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090257 RMS 0.000012086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 -0.00003 0.00023 0.00038 0.00043 Eigenvalues --- 0.00052 0.00060 0.00074 0.00080 0.00108 Eigenvalues --- 0.00117 0.00129 0.00144 0.00165 0.00167 Eigenvalues --- 0.00178 0.00190 0.00222 0.00263 0.00275 Eigenvalues --- 0.00292 0.00313 0.00333 0.00347 0.00372 Eigenvalues --- 0.00434 0.00442 0.00487 0.00509 0.00559 Eigenvalues --- 0.00572 0.00586 0.00636 0.00672 0.00776 Eigenvalues --- 0.00803 0.00866 0.00919 0.00977 0.01109 Eigenvalues --- 0.01189 0.01253 0.01280 0.01301 0.01329 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01963 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03296 0.03358 0.03529 0.03630 Eigenvalues --- 0.03723 0.03869 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04942 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06578 0.06728 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09720 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10667 0.10768 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13280 0.13425 0.13963 0.14586 Eigenvalues --- 0.14888 0.15365 0.15956 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18301 Eigenvalues --- 0.18390 0.18413 0.18421 0.19581 0.19928 Eigenvalues --- 0.19949 0.20091 0.20502 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24846 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28965 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37392 0.39414 0.40768 0.41312 0.41811 Eigenvalues --- 0.42232 0.42438 0.44045 0.45412 0.45982 Eigenvalues --- 0.47639 0.48652 0.49443 0.51547 0.52267 Eigenvalues --- 0.54222 0.59161 0.60366 0.61309 0.62003 Eigenvalues --- 0.62764 0.63275 0.66211 0.67152 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70731 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74056 0.75687 Eigenvalues --- 0.76301 0.76924 0.77204 0.79051 0.79934 Eigenvalues --- 0.80253 0.80680 0.80888 0.81127 0.81416 Eigenvalues --- 0.81472 0.82443 0.82931 0.83167 0.83822 Eigenvalues --- 0.83901 0.84605 0.85288 0.85647 0.86803 Eigenvalues --- 0.87226 0.87390 0.87457 0.87614 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98559 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14955 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29901 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47297 -0.46792 -0.39874 0.39374 -0.32972 Y43 Z46 Z48 Y46 Z4 1 0.24500 -0.10184 0.08847 -0.08676 0.07801 RFO step: Lambda0=7.248256578D-10 Lambda=-3.81386557D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.120 TrRot= -0.001799 -0.000777 0.002411 0.286410 0.000523 -0.286255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83479 -0.00002 0.00000 0.00188 0.00004 -0.83476 Y1 0.91090 0.00001 0.00000 -0.00156 -0.00244 0.90847 Z1 0.19762 -0.00004 0.00000 -0.00148 0.00122 0.19884 X2 -2.81694 0.00001 0.00000 -0.11675 -0.12230 -2.93925 Y2 2.74571 0.00001 0.00000 -0.05628 -0.05850 2.68721 Z2 -6.72996 0.00009 0.00000 0.08038 0.08387 -6.64609 X3 0.60078 0.00004 0.00000 0.00340 0.00103 0.60181 Y3 -1.66780 -0.00001 0.00000 -0.00646 -0.00738 -1.67518 Z3 -1.66419 -0.00001 0.00000 0.00345 0.00580 -1.65838 X4 -3.74550 0.00001 0.00000 -0.00083 -0.00227 -3.74778 Y4 -1.18581 -0.00002 0.00000 0.00280 0.00149 -1.18432 Z4 0.34446 0.00002 0.00000 -0.00182 0.00264 0.34710 X5 1.69692 -0.00003 0.00000 0.00080 -0.00208 1.69484 Y5 3.20199 0.00000 0.00000 -0.00425 -0.00494 3.19705 Z5 -1.15121 0.00001 0.00000 -0.00529 -0.00420 -1.15540 X6 -2.85779 0.00004 0.00000 0.00718 0.00490 -2.85290 Y6 3.90652 -0.00001 0.00000 0.00277 0.00159 3.90810 Z6 0.22264 -0.00005 0.00000 0.01431 0.01757 0.24021 X7 3.00081 0.00000 0.00000 0.00375 0.00118 3.00199 Y7 -2.04422 0.00000 0.00000 -0.00601 -0.00664 -2.05086 Z7 -2.17953 0.00000 0.00000 0.00618 0.00739 -2.17214 X8 3.89168 0.00000 0.00000 0.00549 0.00311 3.89479 Y8 -4.55270 0.00000 0.00000 -0.00636 -0.00691 -4.55961 Z8 -2.59099 0.00000 0.00000 0.01081 0.01194 -2.57905 X9 6.40984 0.00000 0.00000 0.00624 0.00358 6.41342 Y9 -4.83788 0.00001 0.00000 -0.00629 -0.00654 -4.84442 Z9 -3.23190 0.00000 0.00000 0.01391 0.01382 -3.21808 X10 7.14788 0.00000 0.00000 0.00745 0.00493 7.15281 Y10 -6.71997 0.00000 0.00000 -0.00647 -0.00665 -6.72662 Z10 -3.54089 0.00000 0.00000 0.01778 0.01759 -3.52329 X11 8.09312 0.00000 0.00000 0.00556 0.00245 8.09557 Y11 -2.80721 0.00000 0.00000 -0.00589 -0.00593 -2.81314 Z11 -3.50462 0.00000 0.00000 0.01182 0.01058 -3.49403 X12 7.24116 0.00000 0.00000 0.00402 0.00073 7.24188 Y12 -0.39888 0.00000 0.00000 -0.00564 -0.00575 -0.40463 Z12 -3.10785 -0.00001 0.00000 0.00660 0.00544 -3.10241 X13 8.49407 0.00000 0.00000 0.00339 -0.00024 8.49382 Y13 1.21162 0.00000 0.00000 -0.00538 -0.00532 1.20630 Z13 -3.29355 0.00000 0.00000 0.00450 0.00248 -3.29107 X14 4.70881 -0.00001 0.00000 0.00319 0.00019 4.70900 Y14 0.00463 0.00000 0.00000 -0.00551 -0.00590 -0.00127 Z14 -2.40316 0.00000 0.00000 0.00396 0.00401 -2.39915 X15 3.84748 0.00000 0.00000 0.00216 -0.00109 3.84639 Y15 2.53692 0.00000 0.00000 -0.00528 -0.00577 2.53116 Z15 -2.10608 0.00000 0.00000 -0.00163 -0.00153 -2.10761 X16 5.10597 0.00000 0.00000 0.00277 -0.00105 5.10491 Y16 4.00616 0.00000 0.00000 -0.00615 -0.00655 3.99961 Z16 -2.80228 0.00000 0.00000 -0.00225 -0.00299 -2.80527 X17 0.81770 0.00000 0.00000 -0.00114 -0.00462 0.81309 Y17 5.82697 0.00000 0.00000 -0.00532 -0.00619 5.82078 Z17 -1.52125 0.00001 0.00000 -0.00854 -0.00740 -1.52865 X18 -0.01183 -0.00001 0.00000 -0.01587 -0.02029 -0.03213 Y18 5.84837 -0.00002 0.00000 -0.01191 -0.01320 5.83517 Z18 -3.42209 -0.00005 0.00000 -0.00222 -0.00065 -3.42274 X19 2.78388 0.00000 0.00000 0.00145 -0.00225 2.78163 Y19 7.92285 0.00001 0.00000 -0.00552 -0.00607 7.91678 Z19 -1.30562 0.00000 0.00000 -0.03103 -0.03119 -1.33680 X20 4.29042 0.00000 0.00000 -0.01233 -0.01669 4.27373 Y20 7.68642 0.00001 0.00000 -0.00891 -0.00943 7.67699 Z20 -2.69390 0.00000 0.00000 -0.04553 -0.04640 -2.74029 X21 3.65391 0.00000 0.00000 0.02003 0.01728 3.67118 Y21 7.87567 0.00000 0.00000 -0.00273 -0.00286 7.87281 Z21 0.57342 0.00001 0.00000 -0.03942 -0.04001 0.53341 X22 1.50008 -0.00001 0.00000 -0.00072 -0.00503 1.49504 Y22 10.48146 -0.00001 0.00000 -0.00534 -0.00615 10.47532 Z22 -1.74065 0.00000 0.00000 -0.02348 -0.02336 -1.76402 X23 0.83660 0.00000 0.00000 -0.01888 -0.02419 0.81242 Y23 10.57476 0.00000 0.00000 -0.00805 -0.00925 10.56551 Z23 -3.70052 0.00000 0.00000 -0.01754 -0.01710 -3.71763 X24 2.88578 0.00001 0.00000 0.00283 -0.00161 2.88417 Y24 11.99282 0.00001 0.00000 -0.00613 -0.00669 11.98613 Z24 -1.50308 0.00000 0.00000 -0.03890 -0.03971 -1.54279 X25 -0.73028 0.00000 0.00000 0.01604 0.01256 -0.71771 Y25 10.88422 0.00001 0.00000 -0.00075 -0.00163 10.88259 Z25 0.04727 0.00000 0.00000 -0.00373 -0.00257 0.04470 X26 -1.66533 0.00001 0.00000 0.01475 0.01079 -1.65454 Y26 12.67638 -0.00001 0.00000 0.00028 -0.00081 12.67557 Z26 -0.37052 0.00000 0.00000 0.00345 0.00482 -0.36570 X27 -0.03529 0.00000 0.00000 0.03356 0.03104 -0.00425 Y27 11.00934 0.00000 0.00000 -0.00054 -0.00103 11.00832 Z27 1.99475 -0.00001 0.00000 -0.00991 -0.00912 1.98563 X28 -2.65952 -0.00001 0.00000 0.01181 0.00859 -2.65092 Y28 8.73238 -0.00002 0.00000 0.00173 0.00052 8.73290 Z28 -0.12711 0.00000 0.00000 0.01390 0.01635 -0.11077 X29 -4.14888 0.00000 0.00000 0.02332 0.02076 -4.12813 Y29 9.04648 0.00000 0.00000 0.00457 0.00334 9.04982 Z29 1.26743 0.00000 0.00000 0.02559 0.02874 1.29617 X30 -3.54048 0.00000 0.00000 -0.00334 -0.00749 -3.54797 Y30 8.70846 0.00000 0.00000 0.00159 -0.00004 8.70843 Z30 -2.00226 0.00000 0.00000 0.02095 0.02385 -1.97841 X31 -1.32908 0.00000 0.00000 0.01163 0.00903 -1.32004 Y31 6.22427 0.00001 0.00000 0.00010 -0.00083 6.22344 Z31 0.34228 0.00000 0.00000 0.00546 0.00761 0.34989 X32 -0.52904 -0.00001 0.00000 0.02483 0.02319 -0.50585 Y32 6.27328 0.00000 0.00000 -0.00033 -0.00085 6.27244 Z32 2.25462 -0.00001 0.00000 -0.00008 0.00165 2.25627 X33 -5.29909 -0.00003 0.00000 0.00838 0.00616 -5.29293 Y33 3.98833 0.00000 0.00000 0.00650 0.00495 3.99329 Z33 0.36466 -0.00002 0.00000 0.02445 0.02892 0.39359 X34 -6.18280 -0.00001 0.00000 0.01127 0.00878 -6.17402 Y34 5.84324 0.00000 0.00000 0.00770 0.00602 5.84926 Z34 0.39929 0.00000 0.00000 0.03452 0.03916 0.43844 X35 -6.99221 0.00000 0.00000 0.00527 0.00346 -6.98875 Y35 1.90704 0.00001 0.00000 0.00826 0.00647 1.91351 Z35 0.53900 0.00000 0.00000 0.02033 0.02596 0.56496 X36 -9.59748 -0.00003 0.00000 0.00697 0.00516 -9.59232 Y36 2.46578 -0.00001 0.00000 0.01232 0.01016 2.47594 Z36 0.72090 0.00001 0.00000 0.02901 0.03586 0.75676 X37 -10.20361 -0.00001 0.00000 0.01103 0.00887 -10.19473 Y37 4.42228 0.00002 0.00000 0.01421 0.01194 4.43422 Z37 0.63019 0.00001 0.00000 0.04366 0.05052 0.68072 X38 -11.31195 0.00000 0.00000 0.00320 0.00183 -11.31011 Y38 0.55946 0.00003 0.00000 0.01381 0.01143 0.57089 Z38 1.02201 0.00000 0.00000 0.01802 0.02602 1.04803 X39 -10.44072 -0.00001 0.00000 -0.00215 -0.00305 -10.44377 Y39 -1.94706 -0.00002 0.00000 0.01073 0.00851 -1.93855 Z39 1.19503 0.00001 0.00000 -0.00317 0.00476 1.19980 X40 -11.84193 0.00000 0.00000 -0.00485 -0.00538 -11.84731 Y40 -3.40884 0.00000 0.00000 0.01133 0.00893 -3.39991 Z40 1.48585 0.00000 0.00000 -0.01300 -0.00415 1.48170 X41 -7.92460 0.00003 0.00000 -0.00379 -0.00467 -7.92927 Y41 -2.61679 0.00000 0.00000 0.00681 0.00495 -2.61184 Z41 1.02998 0.00000 0.00000 -0.01195 -0.00518 1.02480 X42 -6.11920 0.00000 0.00000 0.00015 -0.00123 -6.12043 Y42 -0.63292 -0.00002 0.00000 0.00602 0.00439 -0.62853 Z42 0.63144 0.00000 0.00000 0.00202 0.00759 0.63903 X43 0.14874 0.00000 0.00000 0.00682 0.00643 0.15517 Y43 0.68458 0.00001 0.00000 -0.00587 -0.00617 0.67841 Z43 3.02939 0.00001 0.00000 -0.00314 -0.00091 3.02848 X44 -13.31451 -0.00002 0.00000 0.00436 0.00301 -13.31150 Y44 0.95532 0.00001 0.00000 0.01714 0.01447 0.96979 Z44 1.16130 0.00001 0.00000 0.02428 0.03322 1.19452 X45 10.04286 0.00000 0.00000 0.00622 0.00291 10.04577 Y45 -3.16121 0.00000 0.00000 -0.00587 -0.00568 -3.16689 Z45 -4.01290 0.00000 0.00000 0.01424 0.01208 -4.00082 X46 4.38846 0.00000 0.00000 -0.00108 -0.00131 4.38715 Y46 2.71719 -0.00001 0.00000 0.00623 0.00672 2.72391 Z46 3.97916 0.00000 0.00000 -0.00146 -0.00165 3.97751 X47 2.08663 0.00000 0.00000 -0.00044 0.00001 2.08665 Y47 2.43340 0.00001 0.00000 -0.00105 -0.00073 2.43267 Z47 5.25944 0.00000 0.00000 -0.00164 -0.00064 5.25880 X48 4.82237 0.00000 0.00000 -0.00738 -0.00826 4.81410 Y48 4.58822 0.00000 0.00000 0.00717 0.00762 4.59584 Z48 3.25706 0.00000 0.00000 -0.00302 -0.00370 3.25336 X49 0.99304 0.00000 0.00000 -0.00609 -0.00584 0.98720 Y49 4.16515 0.00000 0.00000 -0.00465 -0.00448 4.16067 Z49 5.38499 0.00000 0.00000 -0.00145 -0.00015 5.38484 X50 1.70950 0.00001 0.00000 0.00445 0.00630 1.71580 Y50 0.73231 0.00002 0.00000 -0.00181 -0.00122 0.73109 Z50 7.50383 -0.00002 0.00000 -0.00134 0.00010 7.50394 X51 2.81348 0.00001 0.00000 0.01278 0.01485 2.82833 Y51 -0.99794 -0.00002 0.00000 0.00302 0.00378 -0.99415 Z51 7.40351 0.00000 0.00000 0.00150 0.00264 7.40614 X52 2.27146 0.00001 0.00000 -0.00271 -0.00017 2.27129 Y52 1.76475 0.00002 0.00000 0.00207 0.00301 1.76776 Z52 9.20334 0.00001 0.00000 -0.00100 0.00001 9.20335 X53 -0.28821 -0.00004 0.00000 0.00621 0.00822 -0.27999 Y53 0.25307 0.00000 0.00000 -0.01086 -0.01054 0.24253 Z53 7.67889 0.00000 0.00000 -0.00398 -0.00147 7.67743 X54 6.26709 -0.00001 0.00000 0.00493 0.00478 6.27187 Y54 0.82472 0.00001 0.00000 0.01179 0.01251 0.83723 Z54 3.53956 0.00000 0.00000 0.00019 -0.00066 3.53890 X55 5.71264 0.00000 0.00000 0.01252 0.01276 5.72539 Y55 -1.78101 0.00000 0.00000 0.01008 0.01071 -1.77030 Z55 3.50113 0.00000 0.00000 0.00298 0.00278 3.50392 X56 8.75725 0.00000 0.00000 0.00271 0.00216 8.75941 Y56 1.60879 0.00000 0.00000 0.01852 0.01955 1.62834 Z56 3.00512 0.00000 0.00000 -0.00047 -0.00269 3.00243 X57 7.60511 0.00000 0.00000 0.01756 0.01784 7.62295 Y57 -3.52449 0.00000 0.00000 0.01493 0.01579 -3.50870 Z57 3.04179 0.00000 0.00000 0.00538 0.00449 3.04629 X58 3.78385 0.00000 0.00000 0.01430 0.01475 3.79860 Y58 -2.41811 0.00000 0.00000 0.00489 0.00525 -2.41285 Z58 3.74157 0.00000 0.00000 0.00336 0.00422 3.74579 X59 10.64734 0.00000 0.00000 0.00791 0.00744 10.65478 Y59 -0.14700 0.00000 0.00000 0.02341 0.02468 -0.12232 Z59 2.61260 0.00000 0.00000 0.00208 -0.00084 2.61176 X60 9.18347 0.00000 0.00000 -0.00302 -0.00391 9.17956 Y60 3.61267 0.00000 0.00000 0.01972 0.02081 3.63348 Z60 2.94878 0.00000 0.00000 -0.00276 -0.00548 2.94330 X61 10.07383 0.00000 0.00000 0.01540 0.01534 10.08917 Y61 -2.71853 0.00000 0.00000 0.02171 0.02289 -2.69565 Z61 2.63196 0.00000 0.00000 0.00518 0.00293 2.63490 X62 7.15246 0.00000 0.00000 0.02300 0.02355 7.17602 Y62 -5.51935 0.00000 0.00000 0.01356 0.01434 -5.50501 Z62 2.96922 0.00000 0.00000 0.00733 0.00696 2.97618 X63 12.56372 0.00000 0.00000 0.00624 0.00549 12.56921 Y63 0.47455 0.00000 0.00000 0.02854 0.03005 0.50460 Z63 2.25081 0.00000 0.00000 0.00176 -0.00220 2.24861 X64 11.55018 0.00000 0.00000 0.01957 0.01956 11.56974 Y64 -4.09481 0.00000 0.00000 0.02562 0.02699 -4.06782 Z64 2.28588 0.00000 0.00000 0.00721 0.00442 2.29030 X65 -7.05321 0.00001 0.00000 -0.00961 -0.00994 -7.06315 Y65 -5.36729 -0.00001 0.00000 0.00294 0.00125 -5.36604 Z65 1.29818 0.00000 0.00000 -0.03354 -0.02680 1.27138 X66 2.11304 0.00001 0.00000 0.00537 0.00347 2.11651 Y66 -6.82189 0.00000 0.00000 -0.00635 -0.00714 -6.82902 Z66 -2.32870 0.00000 0.00000 0.00948 0.01184 -2.31687 X67 -5.21811 0.00001 0.00000 -0.01582 -0.01498 -5.23308 Y67 -5.58996 0.00001 0.00000 -0.01825 -0.01932 -5.60928 Z67 3.54927 0.00000 0.00000 -0.03067 -0.02481 3.52446 X68 -4.55020 0.00002 0.00000 -0.01826 -0.01704 -4.56724 Y68 -7.53999 -0.00003 0.00000 -0.02027 -0.02122 -7.56121 Z68 3.71910 0.00000 0.00000 -0.04527 -0.03946 3.67965 X69 -3.58223 0.00001 0.00000 -0.01388 -0.01335 -3.59558 Y69 -4.36400 0.00001 0.00000 -0.01794 -0.01879 -4.38279 Z69 3.31141 -0.00001 0.00000 -0.01656 -0.01171 3.29970 X70 -6.17728 -0.00001 0.00000 -0.01979 -0.01814 -6.19542 Y70 -5.08335 0.00000 0.00000 -0.03187 -0.03283 -5.11618 Z70 5.31029 0.00003 0.00000 -0.02902 -0.02275 5.28754 X71 -5.75050 0.00001 0.00000 -0.00444 -0.00587 -5.75636 Y71 -6.22772 0.00001 0.00000 0.02011 0.01826 -6.20946 Z71 -1.15297 -0.00001 0.00000 -0.03680 -0.03059 -1.18355 X72 -4.11420 0.00000 0.00000 0.00038 -0.00143 -4.11562 Y72 -5.05741 0.00001 0.00000 0.01869 0.01704 -5.04037 Z72 -1.56684 0.00000 0.00000 -0.02185 -0.01664 -1.58347 X73 -5.11625 0.00000 0.00000 -0.01098 -0.01201 -5.12826 Y73 -8.18779 -0.00002 0.00000 0.01669 0.01497 -8.17282 Z73 -0.96611 -0.00001 0.00000 -0.05102 -0.04484 -1.01095 X74 -7.06716 0.00000 0.00000 0.00085 -0.00140 -7.06856 Y74 -6.12780 0.00000 0.00000 0.03722 0.03493 -6.09287 Z74 -2.74545 -0.00001 0.00000 -0.04012 -0.03326 -2.77872 X75 0.89728 0.00000 0.00000 -0.00434 -0.00492 0.89237 Y75 -6.83288 -0.00001 0.00000 -0.00232 -0.00291 -6.83579 Z75 0.31682 0.00000 0.00000 0.00492 0.00789 0.32472 X76 2.35865 0.00000 0.00000 -0.00970 -0.00952 2.34912 Y76 -6.96903 -0.00001 0.00000 -0.00152 -0.00167 -6.97070 Z76 1.77552 -0.00001 0.00000 0.01031 0.01258 1.78810 X77 -0.21999 0.00000 0.00000 -0.00445 -0.00513 -0.22512 Y77 -5.14017 0.00001 0.00000 -0.00118 -0.00190 -5.14207 Z77 0.64936 0.00000 0.00000 -0.00142 0.00187 0.65122 X78 -0.34971 0.00001 0.00000 -0.00605 -0.00627 -0.35598 Y78 -8.47099 0.00000 0.00000 -0.00129 -0.00205 -8.47304 Z78 0.50822 0.00000 0.00000 0.00223 0.00606 0.51428 X79 0.08173 0.00000 0.00000 0.01268 0.00971 0.09144 Y79 -6.67454 0.00000 0.00000 -0.00966 -0.01107 -6.68561 Z79 -4.40724 0.00000 0.00000 0.00212 0.00547 -4.40177 X80 -0.97168 0.00000 0.00000 0.01310 0.00991 -0.96177 Y80 -4.90903 0.00001 0.00000 -0.00887 -0.01043 -4.91946 Z80 -4.30080 0.00000 0.00000 -0.00479 -0.00117 -4.30197 X81 0.96353 0.00000 0.00000 0.01908 0.01520 0.97873 Y81 -6.80638 0.00000 0.00000 -0.01367 -0.01522 -6.82160 Z81 -6.27317 -0.00001 0.00000 0.00543 0.00836 -6.26482 X82 -1.25227 0.00000 0.00000 0.01125 0.00862 -1.24365 Y82 -8.24186 0.00000 0.00000 -0.00857 -0.01016 -8.25201 Z82 -4.21046 0.00000 0.00000 0.00057 0.00482 -4.20564 X83 -9.27016 0.00002 0.00000 -0.01424 -0.01405 -9.28421 Y83 -7.16843 0.00001 0.00000 0.00272 0.00075 -7.16768 Z83 1.79957 0.00000 0.00000 -0.05459 -0.04647 1.75310 X84 -10.27533 -0.00001 0.00000 -0.01713 -0.01613 -10.29147 Y84 -6.69908 0.00000 0.00000 -0.01147 -0.01334 -6.71242 Z84 3.54406 0.00003 0.00000 -0.05251 -0.04395 3.50012 X85 -10.62809 -0.00001 0.00000 -0.01091 -0.01150 -10.63959 Y85 -7.17983 0.00000 0.00000 0.01989 0.01748 -7.16235 Z85 0.24088 -0.00002 0.00000 -0.05765 -0.04885 0.19203 X86 -8.53646 0.00001 0.00000 -0.01854 -0.01796 -8.55442 Y86 -9.08948 -0.00004 0.00000 -0.00054 -0.00236 -9.09184 Z86 1.99905 0.00000 0.00000 -0.07064 -0.06260 1.93645 X87 3.51613 0.00000 0.00000 0.00700 0.00534 3.52147 Y87 -9.34080 0.00000 0.00000 -0.00662 -0.00723 -9.34804 Z87 -2.64293 0.00000 0.00000 0.01890 0.02093 -2.62201 X88 2.16861 0.00000 0.00000 0.00689 0.00559 2.17420 Y88 -10.88840 0.00000 0.00000 -0.00646 -0.00725 -10.89565 Z88 -2.40405 0.00000 0.00000 0.01911 0.02204 -2.38202 X89 4.36008 0.00000 0.00000 0.01197 0.00940 4.36948 Y89 -9.53790 0.00000 0.00000 -0.01101 -0.01177 -9.54968 Z89 -4.51924 0.00000 0.00000 0.02162 0.02325 -4.49599 X90 5.00159 0.00000 0.00000 0.00335 0.00244 5.00403 Y90 -9.57695 0.00000 0.00000 -0.00268 -0.00285 -9.57980 Z90 -1.22406 0.00000 0.00000 0.02339 0.02471 -1.19935 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.122304 0.001800 NO RMS Displacement 0.018046 0.001200 NO Predicted change in Energy=-6.221492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.430340 0.491906 -0.094696 2 17 0 1.552761 1.386912 3.536494 3 8 0 -0.320300 -0.892418 0.871348 4 8 0 1.976426 -0.607439 -0.194207 5 7 0 -0.911024 1.686749 0.643678 6 7 0 1.491193 2.084145 -0.097906 7 6 0 -1.588553 -1.100703 1.144837 8 6 0 -2.054367 -2.433277 1.343039 9 6 0 -3.385272 -2.594699 1.683715 10 1 0 -3.771564 -3.594631 1.832506 11 6 0 -4.279632 -1.525941 1.848043 12 6 0 -3.834256 -0.246612 1.657252 13 1 0 -4.500148 0.601395 1.771451 14 6 0 -2.496205 -0.021955 1.283453 15 6 0 -2.046204 1.322219 1.146527 16 1 0 -2.714284 2.091019 1.528993 17 6 0 -0.449851 3.074308 0.859155 18 1 0 0.000960 3.069772 1.859895 19 6 0 -1.496798 4.180127 0.776975 20 1 0 -2.283156 4.039241 1.520571 21 1 0 -1.970958 4.168732 -0.211272 22 6 0 -0.821145 5.533745 1.019765 23 1 0 -0.456436 5.568488 2.052868 24 1 0 -1.560174 6.331517 0.916589 25 6 0 0.345404 5.767977 0.061668 26 1 0 0.837732 6.715823 0.290489 27 1 0 -0.036102 5.847316 -0.963053 28 6 0 1.373713 4.633942 0.124262 29 1 0 2.152002 4.815627 -0.620553 30 1 0 1.851993 4.609158 1.110624 31 6 0 0.674441 3.306436 -0.135775 32 1 0 0.239878 3.344678 -1.142602 33 6 0 2.781895 2.136127 -0.182955 34 1 0 3.243720 3.120573 -0.194447 35 6 0 3.683802 1.040962 -0.292334 36 6 0 5.059851 1.346133 -0.394456 37 1 0 5.374202 2.383155 -0.340692 38 6 0 5.972752 0.344369 -0.566009 39 6 0 5.519882 -0.984338 -0.663468 40 1 0 6.265472 -1.752147 -0.826166 41 6 0 4.191194 -1.347831 -0.571235 42 6 0 3.230109 -0.305579 -0.348927 43 8 0 -0.098312 0.388979 -1.591800 44 1 0 7.030615 0.561255 -0.644255 45 1 0 -5.309836 -1.721509 2.117171 46 6 0 -2.344316 1.468385 -2.070791 47 6 0 -1.128704 1.329291 -2.755202 48 1 0 -2.573248 2.452441 -1.672837 49 1 0 -0.551187 2.247146 -2.811014 50 6 0 -0.932735 0.446600 -3.956564 51 1 0 -1.517236 -0.469620 -3.915655 52 1 0 -1.232321 1.006504 -4.846975 53 1 0 0.124189 0.194098 -4.055724 54 6 0 -3.336413 0.462380 -1.849318 55 6 0 -3.041082 -0.916286 -1.851325 56 6 0 -4.653573 0.871089 -1.554924 57 6 0 -4.040285 -1.844008 -1.618658 58 1 0 -2.020439 -1.249915 -1.987693 59 6 0 -5.651721 -0.062612 -1.357784 60 1 0 -4.880477 1.930612 -1.507861 61 6 0 -5.346451 -1.422700 -1.390320 62 1 0 -3.798986 -2.899759 -1.597322 63 1 0 -6.665552 0.261871 -1.157387 64 1 0 -6.126065 -2.154815 -1.215499 65 6 0 3.738832 -2.805334 -0.720695 66 6 0 -1.108555 -3.627910 1.184037 67 6 0 2.766727 -2.921530 -1.911264 68 1 0 2.418648 -3.954746 -2.006738 69 1 0 1.897772 -2.278118 -1.780127 70 1 0 3.271479 -2.645180 -2.842251 71 6 0 3.053936 -3.273028 0.574383 72 1 0 2.183734 -2.661305 0.797780 73 1 0 2.725821 -4.312075 0.469540 74 1 0 3.751053 -3.220159 1.416850 75 6 0 -0.465754 -3.608866 -0.216005 76 1 0 -1.239077 -3.672759 -0.988612 77 1 0 0.121012 -2.707608 -0.378176 78 1 0 0.198297 -4.470804 -0.330871 79 6 0 -0.033339 -3.562820 2.284514 80 1 0 0.519673 -2.625084 2.242959 81 1 0 -0.499027 -3.650786 3.270923 82 1 0 0.676433 -4.387017 2.166544 83 6 0 4.917445 -3.749773 -0.993184 84 1 0 5.446087 -3.493459 -1.916034 85 1 0 5.637611 -3.755416 -0.169668 86 1 0 4.535410 -4.768239 -1.103230 87 6 0 -1.845554 -4.966366 1.329265 88 1 0 -1.129462 -5.780264 1.188206 89 1 0 -2.290280 -5.089059 2.320897 90 1 0 -2.632227 -5.081870 0.577531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0904907 0.0720657 0.0534306 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7003.9840192109 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7003.8707059391 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001670 -0.001429 0.000079 Ang= -0.25 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79660227. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 5153. Iteration 1 A*A^-1 deviation from orthogonality is 4.71D-15 for 5129 3059. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 5135. Iteration 1 A^-1*A deviation from orthogonality is 5.98D-15 for 1263 185. Error on total polarization charges = 0.02271 SCF Done: E(RwB97XD) = -3383.94053896 A.U. after 18 cycles NFock= 18 Conv=0.57D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000022076 0.000033790 0.000030651 2 17 0.000056547 -0.000048530 -0.000042546 3 8 -0.000101806 0.000111980 -0.000032655 4 8 0.000044717 -0.000069640 0.000038597 5 7 0.000046398 -0.000015338 -0.000013073 6 7 0.000079054 -0.000025059 0.000019744 7 6 -0.000006460 -0.000000235 -0.000003045 8 6 0.000017971 0.000009510 -0.000006758 9 6 0.000000329 0.000010324 0.000001475 10 1 -0.000002814 0.000003055 -0.000001990 11 6 0.000002022 -0.000001604 0.000005297 12 6 -0.000012757 -0.000008997 -0.000017734 13 1 -0.000009937 -0.000006710 0.000003124 14 6 -0.000003188 -0.000007900 0.000006927 15 6 0.000010539 -0.000012590 -0.000008577 16 1 0.000000327 0.000000339 0.000001307 17 6 -0.000023196 0.000007061 -0.000001008 18 1 0.000012793 0.000020565 0.000025477 19 6 0.000006083 0.000000498 -0.000002221 20 1 -0.000041810 0.000007099 0.000039660 21 1 -0.000027175 0.000004888 -0.000047670 22 6 -0.000023630 0.000014265 -0.000009317 23 1 0.000017815 -0.000003610 0.000048974 24 1 -0.000021065 -0.000010124 -0.000003894 25 6 0.000022709 0.000007360 0.000000654 26 1 0.000020480 -0.000020285 -0.000001916 27 1 -0.000024288 -0.000003713 -0.000056589 28 6 -0.000007245 -0.000011846 -0.000013778 29 1 0.000031757 0.000004841 -0.000026801 30 1 0.000022211 0.000003864 0.000032761 31 6 -0.000002066 0.000004445 0.000025738 32 1 -0.000004302 0.000006980 -0.000033892 33 6 -0.000014156 -0.000008290 -0.000026966 34 1 -0.000007848 -0.000011988 -0.000002400 35 6 0.000013241 0.000005851 0.000008562 36 6 -0.000048509 -0.000026407 0.000010450 37 1 -0.000019243 0.000014600 0.000005283 38 6 0.000012388 0.000041558 -0.000000847 39 6 -0.000047024 -0.000006734 0.000008531 40 1 0.000012514 0.000021575 0.000002770 41 6 0.000059279 -0.000001986 -0.000009045 42 6 -0.000001652 -0.000008218 0.000009423 43 8 -0.000004209 0.000011280 -0.000020956 44 1 -0.000041579 0.000014660 0.000010176 45 1 -0.000007173 0.000001622 0.000001167 46 6 0.000000753 -0.000019017 0.000010138 47 6 0.000003613 0.000008275 -0.000002907 48 1 -0.000018883 -0.000019352 0.000012211 49 1 0.000007929 -0.000018276 -0.000002243 50 6 0.000032005 -0.000011739 0.000046338 51 1 -0.000053247 0.000075899 0.000004410 52 1 -0.000024833 -0.000039291 -0.000070029 53 1 0.000033350 0.000007829 0.000008404 54 6 -0.000002349 0.000000875 -0.000002095 55 6 0.000006663 -0.000001734 0.000007104 56 6 -0.000004135 -0.000009369 0.000012476 57 6 0.000004024 0.000013932 0.000004693 58 1 0.000017867 -0.000000769 -0.000007747 59 6 -0.000015022 -0.000002945 0.000013084 60 1 -0.000008270 -0.000022328 0.000003398 61 6 -0.000015113 0.000018312 -0.000000678 62 1 0.000005723 0.000027112 0.000005566 63 1 -0.000022980 -0.000007962 0.000005293 64 1 -0.000016312 0.000012004 0.000004545 65 6 0.000004965 -0.000013684 0.000013383 66 6 0.000007367 -0.000012002 -0.000002939 67 6 0.000011508 0.000017411 -0.000026983 68 1 0.000025086 -0.000036800 -0.000001848 69 1 -0.000008910 -0.000002031 -0.000003495 70 1 -0.000011043 0.000009919 0.000036636 71 6 0.000024644 0.000014321 -0.000021873 72 1 -0.000021929 -0.000012347 0.000007434 73 1 -0.000019112 -0.000016504 -0.000017365 74 1 0.000010899 -0.000000704 0.000009618 75 6 0.000000523 -0.000005818 0.000005366 76 1 0.000014868 0.000007379 0.000015436 77 1 0.000000636 0.000017348 -0.000006111 78 1 0.000010054 -0.000020904 0.000003722 79 6 0.000004206 0.000011963 -0.000006541 80 1 0.000010619 -0.000019165 -0.000004842 81 1 -0.000000600 0.000005636 -0.000001312 82 1 -0.000008498 -0.000006686 -0.000004375 83 6 0.000022527 0.000026486 -0.000009614 84 1 -0.000000503 -0.000001799 0.000027672 85 1 0.000010282 -0.000002301 0.000007496 86 1 0.000020908 -0.000029246 0.000004645 87 6 0.000004015 0.000010878 -0.000007255 88 1 -0.000005304 -0.000007183 -0.000008242 89 1 -0.000001003 0.000002752 -0.000004943 90 1 -0.000000951 -0.000000584 -0.000008701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111980 RMS 0.000022363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 0.00007 0.00023 0.00038 0.00042 Eigenvalues --- 0.00049 0.00059 0.00074 0.00080 0.00108 Eigenvalues --- 0.00117 0.00130 0.00144 0.00165 0.00167 Eigenvalues --- 0.00178 0.00190 0.00222 0.00263 0.00275 Eigenvalues --- 0.00292 0.00313 0.00334 0.00347 0.00372 Eigenvalues --- 0.00434 0.00442 0.00488 0.00509 0.00560 Eigenvalues --- 0.00572 0.00586 0.00636 0.00672 0.00776 Eigenvalues --- 0.00803 0.00866 0.00919 0.00977 0.01109 Eigenvalues --- 0.01189 0.01253 0.01280 0.01301 0.01328 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01964 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03296 0.03357 0.03529 0.03630 Eigenvalues --- 0.03723 0.03869 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05743 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09720 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10667 0.10768 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11075 0.11155 0.11238 0.11361 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13280 0.13425 0.13963 0.14586 Eigenvalues --- 0.14888 0.15365 0.15956 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18390 0.18412 0.18421 0.19581 0.19929 Eigenvalues --- 0.19950 0.20091 0.20502 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24846 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28965 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36531 Eigenvalues --- 0.37392 0.39414 0.40767 0.41313 0.41811 Eigenvalues --- 0.42232 0.42437 0.44045 0.45412 0.45982 Eigenvalues --- 0.47639 0.48652 0.49443 0.51546 0.52267 Eigenvalues --- 0.54221 0.59161 0.60365 0.61309 0.62003 Eigenvalues --- 0.62764 0.63275 0.66211 0.67152 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70729 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74054 0.75687 Eigenvalues --- 0.76302 0.76925 0.77205 0.79050 0.79933 Eigenvalues --- 0.80253 0.80678 0.80888 0.81127 0.81416 Eigenvalues --- 0.81472 0.82444 0.82931 0.83168 0.83822 Eigenvalues --- 0.83901 0.84604 0.85288 0.85647 0.86802 Eigenvalues --- 0.87226 0.87390 0.87456 0.87613 0.88373 Eigenvalues --- 0.88730 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98559 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09071 1.10477 Eigenvalues --- 1.14956 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29902 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46790 -0.39874 0.39375 -0.32973 Y43 Z46 Z48 Y46 Z4 1 0.24500 -0.10185 0.08848 -0.08678 0.07802 RFO step: Lambda0=4.559895794D-10 Lambda=-1.04070593D-05. Linear search not attempted -- option 19 set. TrRot= 0.001357 0.000150 -0.000942 -0.092996 -0.000326 0.092915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83476 -0.00002 0.00000 -0.00119 0.00018 -0.83458 Y1 0.90847 0.00003 0.00000 0.00075 0.00097 0.90944 Z1 0.19884 0.00003 0.00000 0.00015 -0.00109 0.19775 X2 -2.93925 0.00006 0.00000 0.08394 0.08768 -2.85156 Y2 2.68721 -0.00005 0.00000 0.01315 0.01333 2.70054 Z2 -6.64609 -0.00004 0.00000 -0.05004 -0.05199 -6.69808 X3 0.60181 -0.00010 0.00000 -0.00212 -0.00036 0.60145 Y3 -1.67518 0.00011 0.00000 0.00256 0.00261 -1.67257 Z3 -1.65838 -0.00003 0.00000 -0.00148 -0.00218 -1.66056 X4 -3.74778 0.00004 0.00000 0.00036 0.00151 -3.74627 Y4 -1.18432 -0.00007 0.00000 -0.00145 -0.00099 -1.18530 Z4 0.34710 0.00004 0.00000 0.00160 -0.00052 0.34658 X5 1.69484 0.00005 0.00000 -0.00006 0.00193 1.69677 Y5 3.19705 -0.00002 0.00000 0.00148 0.00146 3.19851 Z5 -1.15540 -0.00001 0.00000 0.00197 0.00149 -1.15392 X6 -2.85290 0.00008 0.00000 -0.00296 -0.00136 -2.85425 Y6 3.90810 -0.00003 0.00000 -0.00086 -0.00047 3.90763 Z6 0.24021 0.00002 0.00000 -0.00726 -0.00924 0.23097 X7 3.00199 -0.00001 0.00000 -0.00231 -0.00042 3.00157 Y7 -2.05086 0.00000 0.00000 0.00196 0.00180 -2.04906 Z7 -2.17214 0.00000 0.00000 -0.00294 -0.00285 -2.17499 X8 3.89479 0.00002 0.00000 -0.00364 -0.00182 3.89297 Y8 -4.55961 0.00001 0.00000 0.00222 0.00198 -4.55763 Z8 -2.57905 -0.00001 0.00000 -0.00727 -0.00681 -2.58586 X9 6.41342 0.00000 0.00000 -0.00368 -0.00167 6.41175 Y9 -4.84442 0.00001 0.00000 0.00189 0.00143 -4.84299 Z9 -3.21808 0.00000 0.00000 -0.00734 -0.00606 -3.22414 X10 7.15281 0.00000 0.00000 -0.00480 -0.00285 7.14997 Y10 -6.72662 0.00000 0.00000 0.00199 0.00145 -6.72516 Z10 -3.52329 0.00000 0.00000 -0.01049 -0.00891 -3.53220 X11 8.09557 0.00000 0.00000 -0.00250 -0.00024 8.09532 Y11 -2.81314 0.00000 0.00000 0.00128 0.00067 -2.81247 Z11 -3.49403 0.00001 0.00000 -0.00378 -0.00201 -3.49605 X12 7.24188 -0.00001 0.00000 -0.00147 0.00086 7.24274 Y12 -0.40463 -0.00001 0.00000 0.00108 0.00055 -0.40408 Z12 -3.10241 -0.00002 0.00000 -0.00045 0.00096 -3.10145 X13 8.49382 -0.00001 0.00000 -0.00079 0.00174 8.49556 Y13 1.20630 -0.00001 0.00000 0.00078 0.00015 1.20644 Z13 -3.29107 0.00000 0.00000 0.00202 0.00380 -3.28727 X14 4.70900 0.00000 0.00000 -0.00129 0.00084 4.70984 Y14 -0.00127 -0.00001 0.00000 0.00129 0.00098 -0.00029 Z14 -2.39915 0.00001 0.00000 -0.00017 0.00041 -2.39874 X15 3.84639 0.00001 0.00000 -0.00025 0.00199 3.84838 Y15 2.53116 -0.00001 0.00000 0.00141 0.00119 2.53235 Z15 -2.10761 -0.00001 0.00000 0.00184 0.00206 -2.10554 X16 5.10491 0.00000 0.00000 0.00017 0.00276 5.10768 Y16 3.99961 0.00000 0.00000 0.00144 0.00109 4.00070 Z16 -2.80527 0.00000 0.00000 0.00260 0.00319 -2.80208 X17 0.81309 -0.00002 0.00000 0.00088 0.00321 0.81629 Y17 5.82078 0.00001 0.00000 0.00164 0.00168 5.82245 Z17 -1.52865 0.00000 0.00000 0.00168 0.00082 -1.52783 X18 -0.03213 0.00001 0.00000 0.00799 0.01093 -0.02120 Y18 5.83517 0.00002 0.00000 0.00319 0.00324 5.83841 Z18 -3.42274 0.00003 0.00000 -0.00140 -0.00253 -3.42527 X19 2.78163 0.00001 0.00000 -0.00029 0.00214 2.78376 Y19 7.91678 0.00000 0.00000 0.00181 0.00170 7.91848 Z19 -1.33680 0.00000 0.00000 0.01040 0.01012 -1.32668 X20 4.27373 -0.00004 0.00000 0.00583 0.00869 4.28242 Y20 7.67699 0.00001 0.00000 0.00230 0.00202 7.67901 Z20 -2.74029 0.00004 0.00000 0.01717 0.01738 -2.72291 X21 3.67118 -0.00003 0.00000 -0.00868 -0.00687 3.66432 Y21 7.87281 0.00000 0.00000 0.00185 0.00172 7.87453 Z21 0.53341 -0.00005 0.00000 0.01412 0.01413 0.54754 X22 1.49504 -0.00002 0.00000 0.00091 0.00369 1.49873 Y22 10.47532 0.00001 0.00000 0.00144 0.00142 10.47673 Z22 -1.76402 -0.00001 0.00000 0.00518 0.00440 -1.75961 X23 0.81242 0.00002 0.00000 0.00917 0.01259 0.82500 Y23 10.56551 0.00000 0.00000 0.00130 0.00127 10.56678 Z23 -3.71763 0.00005 0.00000 0.00252 0.00153 -3.71610 X24 2.88417 -0.00002 0.00000 -0.00068 0.00215 2.88632 Y24 11.98613 -0.00001 0.00000 0.00191 0.00178 11.98791 Z24 -1.54279 0.00000 0.00000 0.01108 0.01071 -1.53208 X25 -0.71771 0.00002 0.00000 -0.00651 -0.00428 -0.72199 Y25 10.88259 0.00001 0.00000 0.00065 0.00086 10.88344 Z25 0.04470 0.00000 0.00000 -0.00410 -0.00561 0.03910 X26 -1.65454 0.00002 0.00000 -0.00583 -0.00332 -1.65786 Y26 12.67557 -0.00002 0.00000 -0.00014 0.00013 12.67570 Z26 -0.36570 0.00000 0.00000 -0.00861 -0.01048 -0.37618 X27 -0.00425 -0.00002 0.00000 -0.01443 -0.01282 -0.01707 Y27 11.00832 0.00000 0.00000 0.00197 0.00218 11.01049 Z27 1.98563 -0.00006 0.00000 -0.00152 -0.00280 1.98283 X28 -2.65092 -0.00001 0.00000 -0.00469 -0.00259 -2.65351 Y28 8.73290 -0.00001 0.00000 -0.00053 -0.00017 8.73274 Z28 -0.11077 -0.00001 0.00000 -0.01030 -0.01237 -0.12313 X29 -4.12813 0.00003 0.00000 -0.00952 -0.00784 -4.13597 Y29 9.04982 0.00000 0.00000 -0.00046 0.00006 9.04988 Z29 1.29617 -0.00003 0.00000 -0.01562 -0.01817 1.27800 X30 -3.54797 0.00002 0.00000 0.00189 0.00460 -3.54338 Y30 8.70843 0.00000 0.00000 -0.00175 -0.00137 8.70706 Z30 -1.97841 0.00003 0.00000 -0.01324 -0.01560 -1.99401 X31 -1.32004 0.00000 0.00000 -0.00478 -0.00303 -1.32307 Y31 6.22344 0.00000 0.00000 0.00045 0.00072 6.22416 Z31 0.34989 0.00003 0.00000 -0.00492 -0.00648 0.34341 X32 -0.50585 0.00000 0.00000 -0.01056 -0.00942 -0.51527 Y32 6.27244 0.00001 0.00000 0.00182 0.00208 6.27451 Z32 2.25627 -0.00003 0.00000 -0.00258 -0.00388 2.25239 X33 -5.29293 -0.00001 0.00000 -0.00336 -0.00181 -5.29474 Y33 3.99329 -0.00001 0.00000 -0.00252 -0.00193 3.99136 Z33 0.39359 -0.00003 0.00000 -0.00668 -0.00946 0.38413 X34 -6.17402 -0.00001 0.00000 -0.00461 -0.00291 -6.17693 Y34 5.84926 -0.00001 0.00000 -0.00307 -0.00240 5.84686 Z34 0.43844 0.00000 0.00000 -0.00954 -0.01266 0.42578 X35 -6.98875 0.00001 0.00000 -0.00163 -0.00030 -6.98906 Y35 1.91351 0.00001 0.00000 -0.00323 -0.00249 1.91102 Z35 0.56496 0.00001 0.00000 -0.00107 -0.00434 0.56062 X36 -9.59232 -0.00005 0.00000 -0.00203 -0.00072 -9.59303 Y36 2.47594 -0.00003 0.00000 -0.00480 -0.00385 2.47208 Z36 0.75676 0.00001 0.00000 0.00141 -0.00272 0.75404 X37 -10.19473 -0.00002 0.00000 -0.00388 -0.00239 -10.19712 Y37 4.43422 0.00001 0.00000 -0.00548 -0.00449 4.42974 Z37 0.68072 0.00001 0.00000 -0.00239 -0.00677 0.67395 X38 -11.31011 0.00001 0.00000 0.00014 0.00120 -11.30891 Y38 0.57089 0.00004 0.00000 -0.00538 -0.00428 0.56661 Z38 1.04803 0.00000 0.00000 0.00904 0.00441 1.05244 X39 -10.44377 -0.00005 0.00000 0.00253 0.00334 -10.44043 Y39 -1.93855 -0.00001 0.00000 -0.00445 -0.00341 -1.94197 Z39 1.19980 0.00001 0.00000 0.01395 0.00968 1.20948 X40 -11.84731 0.00001 0.00000 0.00415 0.00474 -11.84257 Y40 -3.39991 0.00002 0.00000 -0.00475 -0.00360 -3.40350 Z40 1.48170 0.00000 0.00000 0.01991 0.01523 1.49693 X41 -7.92927 0.00006 0.00000 0.00279 0.00360 -7.92567 Y41 -2.61184 0.00000 0.00000 -0.00300 -0.00218 -2.61402 Z41 1.02480 -0.00001 0.00000 0.01148 0.00804 1.03284 X42 -6.12043 0.00000 0.00000 0.00053 0.00162 -6.11881 Y42 -0.62853 -0.00001 0.00000 -0.00250 -0.00184 -0.63037 Z42 0.63903 0.00001 0.00000 0.00397 0.00106 0.64010 X43 0.15517 0.00000 0.00000 -0.00510 -0.00467 0.15050 Y43 0.67841 0.00001 0.00000 0.00304 0.00327 0.68168 Z43 3.02848 -0.00002 0.00000 0.00134 0.00042 3.02891 X44 -13.31150 -0.00004 0.00000 -0.00001 0.00104 -13.31046 Y44 0.96979 0.00001 0.00000 -0.00657 -0.00530 0.96449 Z44 1.19452 0.00001 0.00000 0.01144 0.00616 1.20068 X45 10.04577 -0.00001 0.00000 -0.00266 -0.00026 10.04551 Y45 -3.16689 0.00000 0.00000 0.00104 0.00025 -3.16663 Z45 -4.00082 0.00000 0.00000 -0.00412 -0.00171 -4.00253 X46 4.38715 0.00000 0.00000 -0.00445 -0.00417 4.38298 Y46 2.72391 -0.00002 0.00000 -0.00053 -0.00061 2.72329 Z46 3.97751 0.00001 0.00000 0.00385 0.00425 3.98176 X47 2.08665 0.00000 0.00000 -0.00511 -0.00527 2.08138 Y47 2.43267 0.00001 0.00000 0.00216 0.00230 2.43497 Z47 5.25880 0.00000 0.00000 0.00284 0.00250 5.26130 X48 4.81410 -0.00002 0.00000 -0.00209 -0.00142 4.81268 Y48 4.59584 -0.00002 0.00000 -0.00096 -0.00110 4.59474 Z48 3.25336 0.00001 0.00000 0.00433 0.00481 3.25817 X49 0.98720 0.00001 0.00000 -0.00360 -0.00365 0.98355 Y49 4.16067 -0.00002 0.00000 0.00316 0.00339 4.16407 Z49 5.38484 0.00000 0.00000 0.00172 0.00097 5.38581 X50 1.71580 0.00003 0.00000 -0.00841 -0.00943 1.70637 Y50 0.73109 -0.00001 0.00000 0.00235 0.00259 0.73368 Z50 7.50394 0.00005 0.00000 0.00233 0.00192 7.50585 X51 2.82833 -0.00005 0.00000 -0.01040 -0.01152 2.81680 Y51 -0.99415 0.00008 0.00000 0.00158 0.00172 -0.99243 Z51 7.40614 0.00000 0.00000 0.00264 0.00264 7.40878 X52 2.27129 -0.00002 0.00000 -0.00847 -0.00995 2.26134 Y52 1.76776 -0.00004 0.00000 0.00128 0.00152 1.76929 Z52 9.20335 -0.00007 0.00000 0.00250 0.00224 9.20559 X53 -0.27999 0.00003 0.00000 -0.00872 -0.00983 -0.28983 Y53 0.24253 0.00001 0.00000 0.00435 0.00476 0.24728 Z53 7.67743 0.00001 0.00000 0.00135 0.00030 7.67773 X54 6.27187 0.00000 0.00000 -0.00655 -0.00627 6.26560 Y54 0.83723 0.00000 0.00000 -0.00259 -0.00284 0.83439 Z54 3.53890 0.00000 0.00000 0.00371 0.00477 3.54367 X55 5.72539 0.00001 0.00000 -0.00925 -0.00917 5.71622 Y55 -1.77030 0.00000 0.00000 -0.00195 -0.00216 -1.77246 Z55 3.50392 0.00001 0.00000 0.00206 0.00302 3.50694 X56 8.75941 0.00000 0.00000 -0.00569 -0.00517 8.75423 Y56 1.62834 -0.00001 0.00000 -0.00488 -0.00535 1.62299 Z56 3.00243 0.00001 0.00000 0.00477 0.00662 3.00905 X57 7.62295 0.00000 0.00000 -0.01095 -0.01087 7.61208 Y57 -3.50870 0.00001 0.00000 -0.00353 -0.00390 -3.51261 Z57 3.04629 0.00000 0.00000 0.00104 0.00267 3.04895 X58 3.79860 0.00002 0.00000 -0.00986 -0.00991 3.78869 Y58 -2.41285 0.00000 0.00000 -0.00024 -0.00028 -2.41313 Z58 3.74579 -0.00001 0.00000 0.00142 0.00178 3.74757 X59 10.65478 -0.00002 0.00000 -0.00748 -0.00698 10.64780 Y59 -0.12232 0.00000 0.00000 -0.00650 -0.00713 -0.12945 Z59 2.61176 0.00001 0.00000 0.00372 0.00623 2.61799 X60 9.17956 -0.00001 0.00000 -0.00368 -0.00298 9.17658 Y60 3.63348 -0.00002 0.00000 -0.00530 -0.00581 3.62767 Z60 2.94330 0.00000 0.00000 0.00624 0.00817 2.95146 X61 10.08917 -0.00002 0.00000 -0.01016 -0.00988 10.07929 Y61 -2.69565 0.00002 0.00000 -0.00585 -0.00644 -2.70209 Z61 2.63490 0.00000 0.00000 0.00169 0.00410 2.63899 X62 7.17602 0.00001 0.00000 -0.01283 -0.01288 7.16313 Y62 -5.50501 0.00003 0.00000 -0.00300 -0.00334 -5.50835 Z62 2.97618 0.00001 0.00000 -0.00017 0.00137 2.97755 X63 12.56921 -0.00002 0.00000 -0.00685 -0.00618 12.56303 Y63 0.50460 -0.00001 0.00000 -0.00820 -0.00901 0.49560 Z63 2.24861 0.00001 0.00000 0.00439 0.00751 2.25612 X64 11.56974 -0.00002 0.00000 -0.01163 -0.01134 11.55839 Y64 -4.06782 0.00001 0.00000 -0.00715 -0.00786 -4.07568 Z64 2.29030 0.00000 0.00000 0.00077 0.00370 2.29400 X65 -7.06315 0.00000 0.00000 0.00581 0.00631 -7.05683 Y65 -5.36604 -0.00001 0.00000 -0.00179 -0.00103 -5.36706 Z65 1.27138 0.00001 0.00000 0.01507 0.01200 1.28338 X66 2.11651 0.00001 0.00000 -0.00428 -0.00272 2.11379 Y66 -6.82902 -0.00001 0.00000 0.00235 0.00225 -6.82677 Z66 -2.31687 0.00000 0.00000 -0.01026 -0.01031 -2.32718 X67 -5.23308 0.00001 0.00000 0.01254 0.01229 -5.22079 Y67 -5.60928 0.00002 0.00000 0.00374 0.00442 -5.60486 Z67 3.52446 -0.00003 0.00000 0.01013 0.00766 3.53212 X68 -4.56724 0.00003 0.00000 0.01568 0.01523 -4.55201 Y68 -7.56121 -0.00004 0.00000 0.00478 0.00541 -7.55580 Z68 3.67965 0.00000 0.00000 0.01069 0.00850 3.68815 X69 -3.59558 -0.00001 0.00000 0.01016 0.01009 -3.58549 Y69 -4.38279 0.00000 0.00000 0.00561 0.00615 -4.37665 Z69 3.29970 0.00000 0.00000 0.00407 0.00210 3.30180 X70 -6.19542 -0.00001 0.00000 0.01681 0.01604 -6.17938 Y70 -5.11618 0.00001 0.00000 0.00473 0.00554 -5.11064 Z70 5.28754 0.00004 0.00000 0.01227 0.00948 5.29702 X71 -5.75636 0.00002 0.00000 -0.00107 0.00017 -5.75620 Y71 -6.20946 0.00001 0.00000 -0.00524 -0.00466 -6.21412 Z71 -1.18355 -0.00002 0.00000 0.01253 0.00991 -1.17365 X72 -4.11562 -0.00002 0.00000 -0.00242 -0.00096 -4.11659 Y72 -5.04037 -0.00001 0.00000 -0.00563 -0.00519 -5.04556 Z72 -1.58347 0.00001 0.00000 0.00623 0.00410 -1.57937 X73 -5.12826 -0.00002 0.00000 -0.00058 0.00044 -5.12782 Y73 -8.17282 -0.00002 0.00000 -0.00505 -0.00451 -8.17733 Z73 -1.01095 -0.00002 0.00000 0.01313 0.01077 -1.00018 X74 -7.06856 0.00001 0.00000 -0.00564 -0.00388 -7.07244 Y74 -6.09287 0.00000 0.00000 -0.00741 -0.00677 -6.09964 Z74 -2.77872 0.00001 0.00000 0.01625 0.01319 -2.76552 X75 0.89237 0.00000 0.00000 0.00016 0.00086 0.89322 Y75 -6.83579 -0.00001 0.00000 -0.00258 -0.00249 -6.83828 Z75 0.32472 0.00001 0.00000 -0.00822 -0.00867 0.31605 X76 2.34912 0.00001 0.00000 0.00266 0.00288 2.35200 Y76 -6.97070 0.00001 0.00000 -0.00429 -0.00428 -6.97497 Z76 1.78810 0.00002 0.00000 -0.01081 -0.01078 1.77732 X77 -0.22512 0.00000 0.00000 0.00036 0.00109 -0.22403 Y77 -5.14207 0.00002 0.00000 -0.00326 -0.00307 -5.14514 Z77 0.65122 -0.00001 0.00000 -0.00377 -0.00463 0.64659 X78 -0.35598 0.00001 0.00000 0.00098 0.00148 -0.35450 Y78 -8.47304 -0.00002 0.00000 -0.00330 -0.00311 -8.47615 Z78 0.51428 0.00000 0.00000 -0.00864 -0.00944 0.50484 X79 0.09144 0.00000 0.00000 -0.00748 -0.00524 0.08620 Y79 -6.68561 0.00001 0.00000 0.00740 0.00741 -6.67820 Z79 -4.40177 -0.00001 0.00000 -0.00680 -0.00752 -4.40929 X80 -0.96177 0.00001 0.00000 -0.00730 -0.00494 -0.96671 Y80 -4.91946 -0.00002 0.00000 0.00707 0.00717 -4.91229 Z80 -4.30197 0.00000 0.00000 -0.00128 -0.00239 -4.30436 X81 0.97873 0.00000 0.00000 -0.01032 -0.00748 0.97125 Y81 -6.82160 0.00001 0.00000 0.01170 0.01158 -6.81002 Z81 -6.26482 0.00000 0.00000 -0.00846 -0.00888 -6.27370 X82 -1.24365 -0.00001 0.00000 -0.00724 -0.00519 -1.24884 Y82 -8.25201 -0.00001 0.00000 0.00694 0.00707 -8.24495 Z82 -4.20564 0.00000 0.00000 -0.00844 -0.00953 -4.21518 X83 -9.28421 0.00002 0.00000 0.00884 0.00904 -9.27517 Y83 -7.16768 0.00003 0.00000 -0.00251 -0.00156 -7.16924 Z83 1.75310 -0.00001 0.00000 0.02537 0.02164 1.77474 X84 -10.29147 0.00000 0.00000 0.01321 0.01288 -10.27858 Y84 -6.71242 0.00000 0.00000 0.00090 0.00199 -6.71043 Z84 3.50012 0.00003 0.00000 0.02704 0.02297 3.52308 X85 -10.63959 0.00001 0.00000 0.00466 0.00536 -10.63423 Y85 -7.16235 0.00000 0.00000 -0.00764 -0.00662 -7.16897 Z85 0.19203 0.00001 0.00000 0.02909 0.02492 0.21695 X86 -8.55442 0.00002 0.00000 0.01120 0.01118 -8.54324 Y86 -9.09184 -0.00003 0.00000 -0.00142 -0.00052 -9.09236 Z86 1.93645 0.00000 0.00000 0.02810 0.02466 1.96111 X87 3.52147 0.00000 0.00000 -0.00589 -0.00444 3.51703 Y87 -9.34804 0.00001 0.00000 0.00249 0.00228 -9.34576 Z87 -2.62201 -0.00001 0.00000 -0.01844 -0.01796 -2.63997 X88 2.17420 -0.00001 0.00000 -0.00654 -0.00529 2.16891 Y88 -10.89565 -0.00001 0.00000 0.00255 0.00245 -10.89320 Z88 -2.38202 -0.00001 0.00000 -0.02163 -0.02154 -2.40356 X89 4.36948 0.00000 0.00000 -0.00774 -0.00570 4.36378 Y89 -9.54968 0.00000 0.00000 0.00744 0.00710 -9.54258 Z89 -4.49599 0.00000 0.00000 -0.01981 -0.01904 -4.51503 X90 5.00403 0.00000 0.00000 -0.00469 -0.00372 5.00031 Y90 -9.57980 0.00000 0.00000 -0.00243 -0.00272 -9.58252 Z90 -1.19935 -0.00001 0.00000 -0.02055 -0.01958 -1.21893 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.087684 0.001800 NO RMS Displacement 0.009399 0.001200 NO Predicted change in Energy=-5.190795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.431527 0.492631 -0.095171 2 17 0 1.501152 1.398575 3.563898 3 8 0 -0.318523 -0.890815 0.871722 4 8 0 1.978442 -0.605903 -0.191612 5 7 0 -0.913363 1.686788 0.638668 6 7 0 1.491210 2.085386 -0.094090 7 6 0 -1.586884 -1.100854 1.143888 8 6 0 -2.050571 -2.433748 1.344821 9 6 0 -3.381855 -2.596791 1.683285 10 1 0 -3.766483 -3.597062 1.834004 11 6 0 -4.278558 -1.529374 1.843078 12 6 0 -3.835092 -0.249723 1.650100 13 1 0 -4.502683 0.597364 1.760967 14 6 0 -2.496764 -0.023527 1.278357 15 6 0 -2.048859 1.321192 1.139888 16 1 0 -2.718880 2.089485 1.520005 17 6 0 -0.454927 3.075247 0.853801 18 1 0 -0.009684 3.073052 1.857005 19 6 0 -1.502585 4.179747 0.764048 20 1 0 -2.293344 4.038809 1.502784 21 1 0 -1.970504 4.166841 -0.227019 22 6 0 -0.829808 5.534261 1.009519 23 1 0 -0.471380 5.570364 2.044655 24 1 0 -1.568878 6.331241 0.901119 25 6 0 0.342096 5.768666 0.058202 26 1 0 0.832394 6.716938 0.289383 27 1 0 -0.033479 5.847252 -0.968644 28 6 0 1.370848 4.635395 0.127019 29 1 0 2.152799 4.817415 -0.613754 30 1 0 1.843903 4.611511 1.115822 31 6 0 0.673856 3.307264 -0.135840 32 1 0 0.244115 3.344715 -1.144723 33 6 0 2.782211 2.138132 -0.177175 34 1 0 3.243407 3.122878 -0.187274 35 6 0 3.684856 1.043729 -0.286841 36 6 0 5.060891 1.349823 -0.388093 37 1 0 5.374749 2.386934 -0.332760 38 6 0 5.974282 0.348853 -0.561072 39 6 0 5.522089 -0.980027 -0.660659 40 1 0 6.268132 -1.747122 -0.824426 41 6 0 4.193579 -1.344459 -0.569159 42 6 0 3.231912 -0.303058 -0.345619 43 8 0 -0.092215 0.388796 -1.593745 44 1 0 7.032075 0.566467 -0.638897 45 1 0 -5.308903 -1.726187 2.110711 46 6 0 -2.339122 1.462869 -2.079185 47 6 0 -1.121748 1.326156 -2.760714 48 1 0 -2.571332 2.446771 -1.682850 49 1 0 -0.546158 2.245247 -2.815763 50 6 0 -0.920687 0.442682 -3.960598 51 1 0 -1.502986 -0.474678 -3.920033 52 1 0 -1.219375 1.000765 -4.852186 53 1 0 0.136909 0.192549 -4.057073 54 6 0 -3.329163 0.454667 -1.858479 55 6 0 -3.030560 -0.923267 -1.857748 56 6 0 -4.647845 0.860695 -1.567435 57 6 0 -4.028039 -1.852934 -1.625465 58 1 0 -2.008911 -1.254761 -1.991601 59 6 0 -5.644148 -0.075004 -1.370656 60 1 0 -4.877309 1.919739 -1.522582 61 6 0 -5.335589 -1.434380 -1.400255 62 1 0 -3.784379 -2.908063 -1.602036 63 1 0 -6.659101 0.247416 -1.172772 64 1 0 -6.113760 -2.168052 -1.225663 65 6 0 3.741830 -2.802049 -0.719924 66 6 0 -1.102544 -3.627222 1.190261 67 6 0 2.768462 -2.917817 -1.909475 68 1 0 2.420265 -3.951041 -2.004870 69 1 0 1.899670 -2.274485 -1.777312 70 1 0 3.272259 -2.641161 -2.840936 71 6 0 3.058867 -3.271237 0.575680 72 1 0 2.188174 -2.660705 0.800245 73 1 0 2.732068 -4.310715 0.470928 74 1 0 3.756810 -3.217735 1.417368 75 6 0 -0.459573 -3.611268 -0.209744 76 1 0 -1.232729 -3.677866 -0.982326 77 1 0 0.126173 -2.709716 -0.374080 78 1 0 0.205401 -4.472820 -0.322360 79 6 0 -0.027732 -3.556930 2.290820 80 1 0 0.524003 -2.618636 2.246436 81 1 0 -0.493593 -3.642299 3.277372 82 1 0 0.683229 -4.380547 2.175787 83 6 0 4.920580 -3.745497 -0.994826 84 1 0 5.448220 -3.487561 -1.917819 85 1 0 5.641488 -3.752061 -0.172013 86 1 0 4.538848 -4.763989 -1.106013 87 6 0 -1.837157 -4.966496 1.339775 88 1 0 -1.119381 -5.779562 1.202481 89 1 0 -2.282547 -5.086214 2.331475 90 1 0 -2.622934 -5.086393 0.587816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0903245 0.0720750 0.0534847 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7003.2505287405 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7003.1372524495 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000462 0.001155 -0.000729 Ang= 0.17 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79660227. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 5140. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 5151 5050. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 5140. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 5145 5002. Error on total polarization charges = 0.02273 SCF Done: E(RwB97XD) = -3383.94054165 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 0.000007032 0.000024007 -0.000027820 2 17 -0.000017812 0.000004805 0.000019873 3 8 0.000036706 -0.000002316 0.000002240 4 8 0.000004008 0.000004456 -0.000007065 5 7 -0.000008582 -0.000011650 0.000031324 6 7 0.000005252 -0.000012785 -0.000039904 7 6 -0.000009200 0.000001416 0.000002886 8 6 0.000002623 -0.000000140 0.000001891 9 6 -0.000002795 -0.000001059 -0.000000253 10 1 0.000001611 0.000000416 -0.000000673 11 6 0.000003114 0.000003433 0.000001074 12 6 -0.000003081 -0.000000500 -0.000003075 13 1 0.000002194 0.000003321 0.000003246 14 6 0.000004025 0.000006042 -0.000000867 15 6 0.000003538 -0.000000054 0.000000138 16 1 -0.000001194 0.000003562 -0.000001271 17 6 0.000000847 -0.000004136 0.000004384 18 1 -0.000016432 -0.000005152 -0.000011509 19 6 -0.000007137 0.000007176 -0.000004257 20 1 0.000010945 -0.000000022 -0.000011382 21 1 0.000003274 0.000001007 0.000016433 22 6 0.000001032 -0.000004754 -0.000001652 23 1 -0.000005886 0.000000131 -0.000016416 24 1 0.000005949 0.000006588 -0.000001098 25 6 -0.000009459 0.000002367 -0.000007219 26 1 -0.000005691 0.000002694 -0.000004762 27 1 0.000001231 0.000002328 0.000010802 28 6 -0.000003641 -0.000005721 -0.000002049 29 1 -0.000008170 0.000003259 0.000004423 30 1 -0.000007701 -0.000002115 -0.000014833 31 6 -0.000006574 -0.000000704 -0.000003516 32 1 0.000007148 0.000000584 0.000008115 33 6 0.000007191 -0.000010537 -0.000003512 34 1 -0.000001185 0.000000945 -0.000000299 35 6 0.000003669 -0.000003852 -0.000004701 36 6 -0.000003843 0.000001907 0.000001451 37 1 -0.000002940 0.000001829 0.000003426 38 6 -0.000005438 -0.000001091 0.000006102 39 6 -0.000003399 -0.000005661 0.000005796 40 1 -0.000003090 -0.000005373 0.000005770 41 6 0.000003139 -0.000001596 0.000000550 42 6 0.000003324 -0.000003296 0.000001824 43 8 0.000001211 -0.000004142 -0.000002363 44 1 -0.000007452 -0.000001089 0.000006716 45 1 0.000000111 0.000001135 0.000001442 46 6 -0.000006176 -0.000004503 0.000004432 47 6 0.000000934 0.000009565 0.000007019 48 1 -0.000003759 -0.000005655 0.000001037 49 1 0.000001723 -0.000000101 -0.000003500 50 6 0.000001435 0.000048407 -0.000041069 51 1 0.000042004 -0.000061776 -0.000008039 52 1 0.000020629 0.000033984 0.000043642 53 1 -0.000059485 -0.000004773 -0.000004113 54 6 0.000001116 -0.000000808 0.000001151 55 6 0.000002655 0.000002953 -0.000003187 56 6 0.000001490 -0.000003395 0.000004002 57 6 -0.000003803 0.000004948 0.000000636 58 1 -0.000001312 -0.000000117 0.000002035 59 6 -0.000005923 0.000000744 0.000001279 60 1 -0.000001762 -0.000005935 0.000000137 61 6 0.000001429 0.000007314 0.000000982 62 1 -0.000006795 0.000001470 0.000000543 63 1 -0.000004258 -0.000002315 0.000001643 64 1 -0.000005095 0.000003099 0.000002589 65 6 0.000001496 0.000000670 0.000002592 66 6 0.000000710 0.000000925 0.000000296 67 6 0.000007341 0.000000790 0.000003930 68 1 0.000008881 -0.000012809 0.000001703 69 1 0.000009077 0.000005155 -0.000001522 70 1 -0.000001645 0.000000347 0.000015693 71 6 0.000010504 -0.000001178 0.000000136 72 1 0.000002276 -0.000003260 -0.000001532 73 1 -0.000005525 -0.000005917 -0.000003360 74 1 -0.000006866 0.000000291 -0.000009626 75 6 0.000003287 -0.000005198 0.000004203 76 1 0.000004675 0.000004964 0.000000919 77 1 -0.000000992 0.000004878 -0.000000595 78 1 0.000008027 0.000001859 -0.000000381 79 6 0.000001373 -0.000002172 -0.000000527 80 1 -0.000003220 0.000011509 0.000002308 81 1 0.000000289 0.000001699 -0.000003486 82 1 -0.000000047 -0.000000103 -0.000001773 83 6 0.000006869 -0.000001604 0.000006406 84 1 -0.000000460 -0.000002652 0.000015598 85 1 -0.000007837 -0.000002117 -0.000007443 86 1 0.000006449 -0.000010725 0.000003790 87 6 0.000001221 -0.000000887 -0.000000699 88 1 -0.000000931 -0.000002836 -0.000002915 89 1 -0.000000460 0.000000147 -0.000005284 90 1 0.000001992 -0.000000548 0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061776 RMS 0.000010436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 0.00006 0.00023 0.00036 0.00038 Eigenvalues --- 0.00045 0.00058 0.00074 0.00080 0.00108 Eigenvalues --- 0.00117 0.00130 0.00145 0.00165 0.00167 Eigenvalues --- 0.00177 0.00191 0.00222 0.00263 0.00275 Eigenvalues --- 0.00292 0.00313 0.00334 0.00347 0.00372 Eigenvalues --- 0.00434 0.00442 0.00488 0.00509 0.00560 Eigenvalues --- 0.00572 0.00586 0.00636 0.00672 0.00776 Eigenvalues --- 0.00803 0.00866 0.00919 0.00977 0.01109 Eigenvalues --- 0.01189 0.01253 0.01280 0.01301 0.01329 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01964 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03296 0.03357 0.03529 0.03630 Eigenvalues --- 0.03723 0.03869 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09720 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10667 0.10768 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11075 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13280 0.13425 0.13963 0.14586 Eigenvalues --- 0.14888 0.15365 0.15956 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18390 0.18412 0.18421 0.19581 0.19928 Eigenvalues --- 0.19950 0.20091 0.20502 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24846 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28965 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37392 0.39414 0.40767 0.41313 0.41811 Eigenvalues --- 0.42232 0.42438 0.44045 0.45412 0.45982 Eigenvalues --- 0.47639 0.48652 0.49443 0.51546 0.52267 Eigenvalues --- 0.54222 0.59161 0.60365 0.61309 0.62004 Eigenvalues --- 0.62764 0.63275 0.66211 0.67152 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70730 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74055 0.75687 Eigenvalues --- 0.76302 0.76924 0.77205 0.79050 0.79934 Eigenvalues --- 0.80253 0.80680 0.80887 0.81127 0.81416 Eigenvalues --- 0.81472 0.82444 0.82931 0.83168 0.83822 Eigenvalues --- 0.83901 0.84604 0.85288 0.85647 0.86802 Eigenvalues --- 0.87226 0.87390 0.87457 0.87613 0.88373 Eigenvalues --- 0.88730 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98559 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09071 1.10477 Eigenvalues --- 1.14956 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29902 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46790 -0.39875 0.39375 -0.32973 Y43 Z46 Z48 Y46 Z4 1 0.24500 -0.10185 0.08847 -0.08678 0.07802 RFO step: Lambda0=1.893255691D-10 Lambda=-1.83554841D-06. Linear search not attempted -- option 19 set. TrRot= -0.000319 -0.000085 -0.000056 0.000006 0.000014 0.000006 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83458 0.00001 0.00000 0.00067 0.00034 -0.83424 Y1 0.90944 0.00002 0.00000 0.00121 0.00111 0.91055 Z1 0.19775 -0.00003 0.00000 -0.00243 -0.00247 0.19528 X2 -2.85156 -0.00002 0.00000 -0.01904 -0.01948 -2.87105 Y2 2.70054 0.00000 0.00000 -0.00278 -0.00290 2.69764 Z2 -6.69808 0.00002 0.00000 0.00934 0.00932 -6.68876 X3 0.60145 0.00004 0.00000 0.00282 0.00250 0.60395 Y3 -1.67257 0.00000 0.00000 0.00072 0.00065 -1.67192 Z3 -1.66056 0.00000 0.00000 0.00002 -0.00004 -1.66060 X4 -3.74627 0.00000 0.00000 0.00107 0.00077 -3.74550 Y4 -1.18530 0.00000 0.00000 0.00063 0.00050 -1.18481 Z4 0.34658 -0.00001 0.00000 -0.00452 -0.00452 0.34206 X5 1.69677 -0.00001 0.00000 0.00158 0.00120 1.69797 Y5 3.19851 -0.00001 0.00000 0.00103 0.00097 3.19947 Z5 -1.15392 0.00003 0.00000 0.00004 -0.00004 -1.15396 X6 -2.85425 0.00001 0.00000 0.00005 -0.00031 -2.85457 Y6 3.90763 -0.00001 0.00000 0.00058 0.00046 3.90809 Z6 0.23097 -0.00004 0.00000 -0.00453 -0.00454 0.22643 X7 3.00157 -0.00001 0.00000 0.00258 0.00225 3.00383 Y7 -2.04906 0.00000 0.00000 0.00127 0.00123 -2.04783 Z7 -2.17499 0.00000 0.00000 -0.00071 -0.00081 -2.17579 X8 3.89297 0.00000 0.00000 0.00215 0.00185 3.89483 Y8 -4.55763 0.00000 0.00000 0.00151 0.00147 -4.55616 Z8 -2.58586 0.00000 0.00000 -0.00306 -0.00317 -2.58903 X9 6.41175 0.00000 0.00000 0.00214 0.00184 6.41359 Y9 -4.84299 0.00000 0.00000 0.00168 0.00167 -4.84132 Z9 -3.22414 0.00000 0.00000 -0.00297 -0.00312 -3.22726 X10 7.14997 0.00000 0.00000 0.00195 0.00166 7.15163 Y10 -6.72516 0.00000 0.00000 0.00188 0.00188 -6.72328 Z10 -3.53220 0.00000 0.00000 -0.00472 -0.00487 -3.53707 X11 8.09532 0.00000 0.00000 0.00247 0.00214 8.09746 Y11 -2.81247 0.00000 0.00000 0.00177 0.00178 -2.81069 Z11 -3.49605 0.00000 0.00000 -0.00072 -0.00088 -3.49693 X12 7.24274 0.00000 0.00000 0.00273 0.00238 7.24512 Y12 -0.40408 0.00000 0.00000 0.00156 0.00156 -0.40252 Z12 -3.10145 0.00000 0.00000 0.00109 0.00093 -3.10051 X13 8.49556 0.00000 0.00000 0.00301 0.00263 8.49819 Y13 1.20644 0.00000 0.00000 0.00153 0.00154 1.20799 Z13 -3.28727 0.00000 0.00000 0.00264 0.00246 -3.28481 X14 4.70984 0.00000 0.00000 0.00260 0.00225 4.71210 Y14 -0.00029 0.00001 0.00000 0.00140 0.00137 0.00108 Z14 -2.39874 0.00000 0.00000 0.00085 0.00073 -2.39801 X15 3.84838 0.00000 0.00000 0.00239 0.00201 3.85039 Y15 2.53235 0.00000 0.00000 0.00123 0.00120 2.53354 Z15 -2.10554 0.00000 0.00000 0.00153 0.00142 -2.10413 X16 5.10768 0.00000 0.00000 0.00280 0.00239 5.11007 Y16 4.00070 0.00000 0.00000 0.00150 0.00148 4.00218 Z16 -2.80208 0.00000 0.00000 0.00281 0.00269 -2.79939 X17 0.81629 0.00000 0.00000 0.00198 0.00157 0.81786 Y17 5.82245 0.00000 0.00000 0.00114 0.00107 5.82352 Z17 -1.52783 0.00000 0.00000 -0.00047 -0.00054 -1.52837 X18 -0.02120 -0.00002 0.00000 0.00428 0.00385 -0.01735 Y18 5.83841 -0.00001 0.00000 0.00182 0.00173 5.84014 Z18 -3.42527 -0.00001 0.00000 -0.00148 -0.00153 -3.42681 X19 2.78376 -0.00001 0.00000 0.00162 0.00118 2.78495 Y19 7.91848 0.00001 0.00000 0.00118 0.00113 7.91961 Z19 -1.32668 0.00000 0.00000 0.00311 0.00302 -1.32366 X20 4.28242 0.00001 0.00000 0.00422 0.00378 4.28619 Y20 7.67901 0.00000 0.00000 0.00143 0.00139 7.68040 Z20 -2.72291 -0.00001 0.00000 0.00583 0.00571 -2.71719 X21 3.66432 0.00000 0.00000 -0.00188 -0.00229 3.66203 Y21 7.87453 0.00000 0.00000 0.00091 0.00087 7.87541 Z21 0.54754 0.00002 0.00000 0.00479 0.00468 0.55222 X22 1.49873 0.00000 0.00000 0.00224 0.00177 1.50051 Y22 10.47673 0.00000 0.00000 0.00116 0.00110 10.47783 Z22 -1.75961 0.00000 0.00000 0.00109 0.00101 -1.75860 X23 0.82500 -0.00001 0.00000 0.00574 0.00524 0.83024 Y23 10.56678 0.00000 0.00000 0.00133 0.00125 10.56804 Z23 -3.71610 -0.00002 0.00000 -0.00013 -0.00020 -3.71630 X24 2.88632 0.00001 0.00000 0.00179 0.00130 2.88763 Y24 11.98791 0.00001 0.00000 0.00121 0.00116 11.98907 Z24 -1.53208 0.00000 0.00000 0.00372 0.00362 -1.52846 X25 -0.72199 -0.00001 0.00000 -0.00099 -0.00144 -0.72343 Y25 10.88344 0.00000 0.00000 0.00094 0.00085 10.88429 Z25 0.03910 -0.00001 0.00000 -0.00278 -0.00283 0.03627 X26 -1.65786 -0.00001 0.00000 -0.00063 -0.00111 -1.65897 Y26 12.67570 0.00000 0.00000 0.00069 0.00059 12.67629 Z26 -0.37618 0.00000 0.00000 -0.00465 -0.00469 -0.38086 X27 -0.01707 0.00000 0.00000 -0.00433 -0.00475 -0.02182 Y27 11.01049 0.00000 0.00000 0.00138 0.00129 11.01178 Z27 1.98283 0.00001 0.00000 -0.00159 -0.00164 1.98119 X28 -2.65351 0.00000 0.00000 -0.00036 -0.00079 -2.65430 Y28 8.73274 -0.00001 0.00000 0.00055 0.00043 8.73317 Z28 -0.12313 0.00000 0.00000 -0.00559 -0.00561 -0.12874 X29 -4.13597 -0.00001 0.00000 -0.00255 -0.00296 -4.13893 Y29 9.04988 0.00000 0.00000 0.00050 0.00036 9.05025 Z29 1.27800 0.00000 0.00000 -0.00787 -0.00787 1.27013 X30 -3.54338 -0.00001 0.00000 0.00245 0.00200 -3.54138 Y30 8.70706 0.00000 0.00000 0.00007 -0.00005 8.70700 Z30 -1.99401 -0.00001 0.00000 -0.00694 -0.00695 -2.00096 X31 -1.32307 -0.00001 0.00000 -0.00055 -0.00094 -1.32401 Y31 6.22416 0.00000 0.00000 0.00086 0.00076 6.22492 Z31 0.34341 0.00000 0.00000 -0.00329 -0.00333 0.34008 X32 -0.51527 0.00001 0.00000 -0.00288 -0.00325 -0.51852 Y32 6.27451 0.00000 0.00000 0.00136 0.00127 6.27579 Z32 2.25239 0.00001 0.00000 -0.00227 -0.00232 2.25007 X33 -5.29474 0.00001 0.00000 -0.00003 -0.00040 -5.29513 Y33 3.99136 -0.00001 0.00000 0.00003 -0.00012 3.99124 Z33 0.38413 0.00000 0.00000 -0.00600 -0.00598 0.37815 X34 -6.17693 0.00000 0.00000 -0.00050 -0.00088 -6.17781 Y34 5.84686 0.00000 0.00000 -0.00016 -0.00032 5.84654 Z34 0.42578 0.00000 0.00000 -0.00738 -0.00735 0.41843 X35 -6.98906 0.00000 0.00000 0.00040 0.00007 -6.98899 Y35 1.91102 0.00000 0.00000 -0.00029 -0.00046 1.91055 Z35 0.56062 0.00000 0.00000 -0.00534 -0.00530 0.55532 X36 -9.59303 0.00000 0.00000 0.00028 -0.00006 -9.59309 Y36 2.47208 0.00000 0.00000 -0.00101 -0.00121 2.47088 Z36 0.75404 0.00000 0.00000 -0.00534 -0.00527 0.74878 X37 -10.19712 0.00000 0.00000 -0.00045 -0.00081 -10.19793 Y37 4.42974 0.00000 0.00000 -0.00132 -0.00153 4.42820 Z37 0.67395 0.00000 0.00000 -0.00743 -0.00734 0.66660 X38 -11.30891 -0.00001 0.00000 0.00107 0.00076 -11.30815 Y38 0.56661 0.00000 0.00000 -0.00130 -0.00152 0.56508 Z38 1.05244 0.00001 0.00000 -0.00240 -0.00230 1.05014 X39 -10.44043 0.00000 0.00000 0.00207 0.00179 -10.43864 Y39 -1.94197 -0.00001 0.00000 -0.00074 -0.00095 -1.94291 Z39 1.20948 0.00001 0.00000 0.00117 0.00125 1.21073 X40 -11.84257 0.00000 0.00000 0.00275 0.00249 -11.84007 Y40 -3.40350 -0.00001 0.00000 -0.00081 -0.00104 -3.40454 Z40 1.49693 0.00001 0.00000 0.00420 0.00431 1.50124 X41 -7.92567 0.00000 0.00000 0.00225 0.00198 -7.92369 Y41 -2.61402 0.00000 0.00000 0.00000 -0.00019 -2.61420 Z41 1.03284 0.00000 0.00000 0.00116 0.00121 1.03405 X42 -6.11881 0.00000 0.00000 0.00119 0.00088 -6.11792 Y42 -0.63037 0.00000 0.00000 0.00009 -0.00007 -0.63044 Z42 0.64010 0.00000 0.00000 -0.00308 -0.00305 0.63705 X43 0.15050 0.00000 0.00000 -0.00221 -0.00249 0.14800 Y43 0.68168 0.00000 0.00000 0.00141 0.00133 0.68301 Z43 3.02891 0.00000 0.00000 -0.00138 -0.00144 3.02746 X44 -13.31046 -0.00001 0.00000 0.00098 0.00066 -13.30980 Y44 0.96449 0.00000 0.00000 -0.00187 -0.00212 0.96237 Z44 1.20068 0.00001 0.00000 -0.00231 -0.00218 1.19850 X45 10.04551 0.00000 0.00000 0.00252 0.00218 10.04769 Y45 -3.16663 0.00000 0.00000 0.00195 0.00198 -3.16465 Z45 -4.00253 0.00000 0.00000 -0.00065 -0.00085 -4.00337 X46 4.38298 -0.00001 0.00000 -0.00134 -0.00164 4.38135 Y46 2.72329 0.00000 0.00000 -0.00209 -0.00212 2.72118 Z46 3.98176 0.00000 0.00000 0.00184 0.00172 3.98348 X47 2.08138 0.00000 0.00000 -0.00265 -0.00292 2.07846 Y47 2.43497 0.00001 0.00000 -0.00006 -0.00012 2.43485 Z47 5.26130 0.00001 0.00000 -0.00016 -0.00025 5.26106 X48 4.81268 0.00000 0.00000 0.00108 0.00075 4.81343 Y48 4.59474 -0.00001 0.00000 -0.00232 -0.00234 4.59240 Z48 3.25817 0.00000 0.00000 0.00275 0.00263 3.26081 X49 0.98355 0.00000 0.00000 -0.00094 -0.00123 0.98232 Y49 4.16407 0.00000 0.00000 0.00105 0.00098 4.16505 Z49 5.38581 0.00000 0.00000 -0.00081 -0.00088 5.38493 X50 1.70637 0.00000 0.00000 -0.00603 -0.00626 1.70011 Y50 0.73368 0.00005 0.00000 -0.00011 -0.00018 0.73350 Z50 7.50585 -0.00004 0.00000 -0.00082 -0.00090 7.50495 X51 2.81680 0.00004 0.00000 -0.01184 -0.01205 2.80476 Y51 -0.99243 -0.00006 0.00000 -0.00409 -0.00414 -0.99658 Z51 7.40878 -0.00001 0.00000 -0.00326 -0.00335 7.40543 X52 2.26134 0.00002 0.00000 -0.00058 -0.00079 2.26055 Y52 1.76929 0.00003 0.00000 -0.00303 -0.00309 1.76620 Z52 9.20559 0.00004 0.00000 -0.00051 -0.00060 9.20499 X53 -0.28983 -0.00006 0.00000 -0.00777 -0.00798 -0.29781 Y53 0.24728 0.00000 0.00000 0.00655 0.00646 0.25374 Z53 7.67773 0.00000 0.00000 0.00063 0.00058 7.67831 X54 6.26560 0.00000 0.00000 -0.00274 -0.00302 6.26258 Y54 0.83439 0.00000 0.00000 -0.00368 -0.00369 0.83070 Z54 3.54367 0.00000 0.00000 0.00281 0.00267 3.54634 X55 5.71622 0.00000 0.00000 -0.00508 -0.00533 5.71089 Y55 -1.77246 0.00000 0.00000 -0.00313 -0.00314 -1.77560 Z55 3.50694 0.00000 0.00000 0.00064 0.00051 3.50745 X56 8.75423 0.00000 0.00000 -0.00155 -0.00185 8.75239 Y56 1.62299 0.00000 0.00000 -0.00562 -0.00560 1.61739 Z56 3.00905 0.00000 0.00000 0.00556 0.00538 3.01442 X57 7.61208 0.00000 0.00000 -0.00630 -0.00654 7.60555 Y57 -3.51261 0.00000 0.00000 -0.00451 -0.00450 -3.51711 Z57 3.04895 0.00000 0.00000 0.00095 0.00079 3.04975 X58 3.78869 0.00000 0.00000 -0.00586 -0.00609 3.78259 Y58 -2.41313 0.00000 0.00000 -0.00161 -0.00165 -2.41478 Z58 3.74757 0.00000 0.00000 -0.00145 -0.00155 3.74602 X59 10.64780 -0.00001 0.00000 -0.00283 -0.00311 10.64469 Y59 -0.12945 0.00000 0.00000 -0.00703 -0.00698 -0.13643 Z59 2.61799 0.00000 0.00000 0.00597 0.00577 2.62376 X60 9.17658 0.00000 0.00000 0.00030 -0.00003 9.17655 Y60 3.62767 -0.00001 0.00000 -0.00598 -0.00595 3.62171 Z60 2.95146 0.00000 0.00000 0.00724 0.00706 2.95852 X61 10.07929 0.00000 0.00000 -0.00522 -0.00546 10.07383 Y61 -2.70209 0.00001 0.00000 -0.00650 -0.00646 -2.70855 Z61 2.63899 0.00000 0.00000 0.00360 0.00341 2.64240 X62 7.16313 -0.00001 0.00000 -0.00811 -0.00832 7.15481 Y62 -5.50835 0.00000 0.00000 -0.00404 -0.00403 -5.51238 Z62 2.97755 0.00000 0.00000 -0.00087 -0.00102 2.97653 X63 12.56303 0.00000 0.00000 -0.00196 -0.00225 12.56078 Y63 0.49560 0.00000 0.00000 -0.00850 -0.00844 0.48716 Z63 2.25612 0.00000 0.00000 0.00807 0.00784 2.26396 X64 11.55839 -0.00001 0.00000 -0.00621 -0.00645 11.55195 Y64 -4.07568 0.00000 0.00000 -0.00759 -0.00753 -4.08322 Z64 2.29400 0.00000 0.00000 0.00384 0.00363 2.29763 X65 -7.05683 0.00000 0.00000 0.00367 0.00344 -7.05340 Y65 -5.36706 0.00000 0.00000 0.00084 0.00067 -5.36640 Z65 1.28338 0.00000 0.00000 0.00563 0.00567 1.28905 X66 2.11379 0.00000 0.00000 0.00154 0.00127 2.11506 Y66 -6.82677 0.00000 0.00000 0.00181 0.00175 -6.82502 Z66 -2.32718 0.00000 0.00000 -0.00474 -0.00483 -2.33200 X67 -5.22079 0.00001 0.00000 0.00631 0.00611 -5.21468 Y67 -5.60486 0.00000 0.00000 0.00582 0.00567 -5.59919 Z67 3.53212 0.00000 0.00000 0.00407 0.00409 3.53621 X68 -4.55201 0.00001 0.00000 0.00713 0.00696 -4.54505 Y68 -7.55580 -0.00001 0.00000 0.00633 0.00619 -7.54961 Z68 3.68815 0.00000 0.00000 0.00705 0.00706 3.69521 X69 -3.58549 0.00001 0.00000 0.00565 0.00543 -3.58005 Y69 -4.37665 0.00001 0.00000 0.00592 0.00580 -4.37085 Z69 3.30180 0.00000 0.00000 -0.00002 -0.00003 3.30177 X70 -6.17938 0.00000 0.00000 0.00812 0.00794 -6.17144 Y70 -5.11064 0.00000 0.00000 0.00883 0.00867 -5.10197 Z70 5.29702 0.00002 0.00000 0.00424 0.00427 5.30129 X71 -5.75620 0.00001 0.00000 0.00125 0.00099 -5.75521 Y71 -6.21412 0.00000 0.00000 -0.00337 -0.00353 -6.21765 Z71 -1.17365 0.00000 0.00000 0.00576 0.00579 -1.16786 X72 -4.11659 0.00000 0.00000 0.00081 0.00053 -4.11606 Y72 -5.04556 0.00000 0.00000 -0.00399 -0.00413 -5.04969 Z72 -1.57937 0.00000 0.00000 0.00213 0.00214 -1.57723 X73 -5.12782 -0.00001 0.00000 0.00143 0.00120 -5.12662 Y73 -8.17733 -0.00001 0.00000 -0.00308 -0.00323 -8.18056 Z73 -1.00018 0.00000 0.00000 0.00840 0.00842 -0.99176 X74 -7.07244 -0.00001 0.00000 -0.00036 -0.00064 -7.07308 Y74 -6.09964 0.00000 0.00000 -0.00607 -0.00624 -6.10588 Z74 -2.76552 -0.00001 0.00000 0.00689 0.00693 -2.75859 X75 0.89322 0.00000 0.00000 0.00370 0.00347 0.89669 Y75 -6.83828 -0.00001 0.00000 -0.00082 -0.00089 -6.83917 Z75 0.31605 0.00000 0.00000 -0.00374 -0.00381 0.31224 X76 2.35200 0.00000 0.00000 0.00486 0.00465 2.35665 Y76 -6.97497 0.00000 0.00000 -0.00199 -0.00204 -6.97701 Z76 1.77732 0.00000 0.00000 -0.00503 -0.00512 1.77220 X77 -0.22403 0.00000 0.00000 0.00382 0.00357 -0.22046 Y77 -5.14514 0.00000 0.00000 -0.00117 -0.00126 -5.14639 Z77 0.64659 0.00000 0.00000 -0.00137 -0.00143 0.64516 X78 -0.35450 0.00001 0.00000 0.00401 0.00380 -0.35069 Y78 -8.47615 0.00000 0.00000 -0.00108 -0.00117 -8.47732 Z78 0.50484 0.00000 0.00000 -0.00421 -0.00426 0.50057 X79 0.08620 0.00000 0.00000 -0.00028 -0.00058 0.08563 Y79 -6.67820 0.00000 0.00000 0.00489 0.00481 -6.67339 Z79 -4.40929 0.00000 0.00000 -0.00279 -0.00285 -4.41213 X80 -0.96671 0.00000 0.00000 0.00000 -0.00032 -0.96703 Y80 -4.91229 0.00001 0.00000 0.00487 0.00477 -4.90752 Z80 -4.30436 0.00000 0.00000 0.00049 0.00044 -4.30391 X81 0.97125 0.00000 0.00000 -0.00198 -0.00231 0.96894 Y81 -6.81002 0.00000 0.00000 0.00720 0.00713 -6.80289 Z81 -6.27370 0.00000 0.00000 -0.00377 -0.00384 -6.27753 X82 -1.24884 0.00000 0.00000 -0.00027 -0.00055 -1.24938 Y82 -8.24495 0.00000 0.00000 0.00478 0.00468 -8.24027 Z82 -4.21518 0.00000 0.00000 -0.00363 -0.00367 -4.21884 X83 -9.27517 0.00001 0.00000 0.00492 0.00472 -9.27046 Y83 -7.16924 0.00000 0.00000 0.00095 0.00075 -7.16848 Z83 1.77474 0.00001 0.00000 0.01181 0.01189 1.78663 X84 -10.27858 0.00000 0.00000 0.00660 0.00641 -10.27217 Y84 -6.71043 0.00000 0.00000 0.00436 0.00415 -6.70628 Z84 3.52308 0.00002 0.00000 0.01190 0.01198 3.53507 X85 -10.63423 -0.00001 0.00000 0.00326 0.00303 -10.63120 Y85 -7.16897 0.00000 0.00000 -0.00304 -0.00325 -7.17223 Z85 0.21695 -0.00001 0.00000 0.01325 0.01334 0.23030 X86 -8.54324 0.00001 0.00000 0.00592 0.00574 -8.53750 Y86 -9.09236 -0.00001 0.00000 0.00166 0.00147 -9.09090 Z86 1.96111 0.00000 0.00000 0.01526 0.01532 1.97643 X87 3.51703 0.00000 0.00000 0.00043 0.00019 3.51722 Y87 -9.34576 0.00000 0.00000 0.00174 0.00170 -9.34406 Z87 -2.63997 0.00000 0.00000 -0.00909 -0.00919 -2.64916 X88 2.16891 0.00000 0.00000 0.00000 -0.00022 2.16869 Y88 -10.89320 0.00000 0.00000 0.00189 0.00183 -10.89137 Z88 -2.40356 0.00000 0.00000 -0.01064 -0.01073 -2.41428 X89 4.36378 0.00000 0.00000 -0.00066 -0.00092 4.36286 Y89 -9.54258 0.00000 0.00000 0.00423 0.00420 -9.53838 Z89 -4.51503 -0.00001 0.00000 -0.00985 -0.00997 -4.52500 X90 5.00031 0.00000 0.00000 0.00111 0.00089 5.00120 Y90 -9.58252 0.00000 0.00000 -0.00091 -0.00094 -9.58346 Z90 -1.21893 0.00000 0.00000 -0.01024 -0.01037 -1.22930 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.019485 0.001800 NO RMS Displacement 0.004249 0.001200 NO Predicted change in Energy=-9.384284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.431568 0.492688 -0.094033 2 17 0 1.513356 1.395989 3.558414 3 8 0 -0.321306 -0.889810 0.871960 4 8 0 1.976806 -0.608228 -0.189374 5 7 0 -0.912119 1.688692 0.638451 6 7 0 1.493684 2.083698 -0.092334 7 6 0 -1.589775 -1.097832 1.144747 8 6 0 -2.054965 -2.429963 1.347270 9 6 0 -3.386406 -2.591087 1.685920 10 1 0 -3.772229 -3.590721 1.837827 11 6 0 -4.281852 -1.522392 1.844432 12 6 0 -3.836867 -0.243466 1.650168 13 1 0 -4.503470 0.604517 1.760140 14 6 0 -2.498227 -0.019200 1.278304 15 6 0 -2.048456 1.324815 1.139133 16 1 0 -2.717624 2.094222 1.518511 17 6 0 -0.452032 3.076644 0.853503 18 1 0 -0.007862 3.074414 1.857180 19 6 0 -1.498055 4.182555 0.761779 20 1 0 -2.290274 4.042954 1.499229 21 1 0 -1.964288 4.169939 -0.230107 22 6 0 -0.823784 5.536203 1.007943 23 1 0 -0.467002 5.572119 2.043668 24 1 0 -1.561580 6.334181 0.898097 25 6 0 0.350005 5.768728 0.058447 26 1 0 0.841399 6.716257 0.290347 27 1 0 -0.023855 5.847844 -0.968994 28 6 0 1.376941 4.633887 0.128828 29 1 0 2.160182 4.814684 -0.610894 30 1 0 1.848624 4.609315 1.118282 31 6 0 0.678251 3.306804 -0.134867 32 1 0 0.249645 3.344891 -1.144231 33 6 0 2.784788 2.134422 -0.174846 34 1 0 3.247530 3.118449 -0.184487 35 6 0 3.685741 1.038637 -0.284769 36 6 0 5.062231 1.342517 -0.386292 37 1 0 5.377855 2.379042 -0.330119 38 6 0 5.973851 0.340167 -0.560757 39 6 0 5.519357 -0.987814 -0.661885 40 1 0 6.263998 -1.755946 -0.827209 41 6 0 4.190282 -1.350085 -0.570102 42 6 0 3.230591 -0.307347 -0.344395 43 8 0 -0.091014 0.389356 -1.593062 44 1 0 7.031971 0.556068 -0.638837 45 1 0 -5.312440 -1.717694 2.112225 46 6 0 -2.337027 1.464465 -2.080118 47 6 0 -1.119248 1.327066 -2.760729 48 1 0 -2.569160 2.448634 -1.684436 49 1 0 -0.543359 2.245965 -2.815699 50 6 0 -0.917738 0.443054 -3.960116 51 1 0 -1.498155 -0.475637 -3.918021 52 1 0 -1.218700 0.999793 -4.851952 53 1 0 0.140413 0.195043 -4.057420 54 6 0 -3.327624 0.456785 -1.859585 55 6 0 -3.029597 -0.921259 -1.857466 56 6 0 -4.646354 0.863601 -1.569893 57 6 0 -4.027621 -1.850288 -1.625018 58 1 0 -2.007999 -1.253339 -1.990287 59 6 0 -5.643181 -0.071480 -1.373003 60 1 0 -4.875389 1.922773 -1.526117 61 6 0 -5.335158 -1.430999 -1.401114 62 1 0 -3.784394 -2.905491 -1.600440 63 1 0 -6.658138 0.251553 -1.176158 64 1 0 -6.113741 -2.164180 -1.226391 65 6 0 3.735825 -2.806637 -0.722858 66 6 0 -1.108209 -3.624571 1.193707 67 6 0 2.760725 -2.918744 -1.911381 68 1 0 2.410708 -3.951239 -2.008082 69 1 0 1.893153 -2.274210 -1.777054 70 1 0 3.263782 -2.641356 -2.843037 71 6 0 3.053730 -3.276876 0.572841 72 1 0 2.184113 -2.665500 0.799325 73 1 0 2.725441 -4.315773 0.466959 74 1 0 3.752724 -3.225537 1.413797 75 6 0 -0.466564 -3.611142 -0.206942 76 1 0 -1.240535 -3.677508 -0.978720 77 1 0 0.120282 -2.710567 -0.372805 78 1 0 0.197090 -4.473739 -0.319230 79 6 0 -0.032192 -3.553821 2.293077 80 1 0 0.520625 -2.616257 2.246685 81 1 0 -0.497119 -3.637151 3.280249 82 1 0 0.677661 -4.378464 2.178553 83 6 0 4.912619 -3.751598 -1.001011 84 1 0 5.439568 -3.492748 -1.924155 85 1 0 5.634528 -3.761040 -0.179094 86 1 0 4.528993 -4.769212 -1.113746 87 6 0 -1.843978 -4.962905 1.345904 88 1 0 -1.127066 -5.776879 1.209495 89 1 0 -2.288806 -5.080515 2.338114 90 1 0 -2.630376 -5.083332 0.594682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0903363 0.0720873 0.0534924 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7003.6234873925 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7003.5102010654 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 -0.000107 0.000672 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= 79691148. Iteration 1 A*A^-1 deviation from unit magnitude is 1.32D-14 for 5152. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2834 516. Iteration 1 A^-1*A deviation from unit magnitude is 1.32D-14 for 5152. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 3420 3224. Error on total polarization charges = 0.02272 SCF Done: E(RwB97XD) = -3383.94054434 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000015741 0.000007974 0.000010490 2 17 0.000016498 -0.000003394 0.000015019 3 8 -0.000030279 0.000047163 -0.000034450 4 8 0.000020309 -0.000016560 0.000006943 5 7 0.000012240 -0.000013820 0.000008042 6 7 0.000009617 -0.000011590 0.000007467 7 6 0.000004436 -0.000002302 -0.000000202 8 6 -0.000001758 0.000003680 0.000001404 9 6 0.000002428 -0.000000487 -0.000000852 10 1 -0.000000581 -0.000000114 0.000000935 11 6 0.000003346 0.000005054 0.000001289 12 6 0.000001496 0.000002419 0.000001788 13 1 0.000002696 0.000004049 -0.000001153 14 6 0.000002381 0.000001274 0.000001239 15 6 0.000000996 0.000003670 -0.000004728 16 1 0.000001023 -0.000003511 0.000002332 17 6 -0.000009954 -0.000001474 0.000006099 18 1 -0.000005411 -0.000004208 -0.000015668 19 6 -0.000003902 0.000002512 -0.000006703 20 1 0.000000280 0.000000995 -0.000003227 21 1 0.000001790 0.000001090 0.000002392 22 6 -0.000003275 0.000001323 -0.000002273 23 1 -0.000003305 -0.000000966 -0.000008198 24 1 -0.000000140 0.000003302 -0.000002454 25 6 -0.000005750 -0.000000394 -0.000005576 26 1 -0.000004345 0.000003822 -0.000004604 27 1 -0.000000074 0.000002015 0.000004173 28 6 0.000000268 0.000000206 -0.000000573 29 1 -0.000004988 -0.000001433 -0.000000143 30 1 -0.000004226 -0.000002640 -0.000007293 31 6 -0.000003918 -0.000003259 0.000005559 32 1 -0.000004120 0.000002922 0.000001020 33 6 0.000008982 -0.000011009 -0.000025702 34 1 -0.000004779 -0.000002151 0.000000371 35 6 -0.000000586 0.000004221 0.000004332 36 6 -0.000008123 -0.000005320 0.000005158 37 1 -0.000004460 0.000004729 0.000003854 38 6 -0.000000424 0.000000784 0.000004474 39 6 -0.000010256 -0.000003571 0.000005749 40 1 -0.000000896 -0.000000824 0.000004230 41 6 0.000013423 -0.000008569 0.000000471 42 6 -0.000001625 0.000001017 0.000005239 43 8 0.000000792 0.000002907 -0.000006038 44 1 -0.000012221 0.000001346 0.000006528 45 1 0.000002863 0.000002032 0.000001114 46 6 0.000003929 0.000005176 -0.000004655 47 6 -0.000002688 -0.000003434 -0.000000442 48 1 0.000001510 0.000005488 -0.000003038 49 1 -0.000004581 0.000006643 -0.000000265 50 6 0.000000950 -0.000020364 0.000022707 51 1 -0.000022774 0.000039528 0.000005852 52 1 -0.000015093 -0.000014298 -0.000025984 53 1 0.000031643 0.000006561 0.000003223 54 6 0.000004613 -0.000000542 -0.000001743 55 6 -0.000003388 0.000004051 0.000002415 56 6 -0.000005793 0.000004352 -0.000000358 57 6 0.000008044 -0.000000703 0.000001165 58 1 -0.000001436 0.000003994 0.000000013 59 6 0.000003722 -0.000003454 -0.000000141 60 1 0.000000241 -0.000000163 -0.000000046 61 6 -0.000005722 0.000000364 0.000001620 62 1 -0.000000191 0.000000540 0.000000758 63 1 -0.000001318 -0.000003221 0.000000696 64 1 0.000001322 -0.000004681 0.000000797 65 6 0.000002483 -0.000003049 0.000002619 66 6 0.000000632 0.000000379 0.000000043 67 6 0.000006430 0.000001694 -0.000001247 68 1 0.000007658 -0.000009086 0.000000355 69 1 0.000001345 -0.000002866 0.000000165 70 1 -0.000000754 -0.000000284 0.000008574 71 6 0.000006860 0.000000220 0.000001380 72 1 -0.000002205 -0.000001908 -0.000001180 73 1 0.000002531 -0.000005824 -0.000001291 74 1 -0.000005218 -0.000000090 -0.000007086 75 6 0.000002228 0.000003377 -0.000000436 76 1 0.000000391 -0.000000983 0.000001174 77 1 0.000001682 -0.000009434 0.000002709 78 1 0.000001452 -0.000002448 0.000000643 79 6 0.000002119 0.000000769 -0.000002288 80 1 0.000003923 0.000003206 0.000000925 81 1 0.000000635 0.000000948 -0.000000916 82 1 -0.000000876 -0.000002295 -0.000000919 83 6 0.000007825 -0.000001949 0.000001926 84 1 -0.000000458 -0.000001071 0.000008665 85 1 -0.000003319 -0.000001065 -0.000003637 86 1 0.000005666 -0.000007622 0.000001192 87 6 0.000002271 0.000002983 0.000000225 88 1 -0.000001701 -0.000003575 -0.000000881 89 1 0.000002285 0.000001845 -0.000003097 90 1 0.000002396 -0.000000616 0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047163 RMS 0.000007776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 13 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 0.00005 0.00015 0.00027 0.00038 Eigenvalues --- 0.00044 0.00059 0.00074 0.00080 0.00109 Eigenvalues --- 0.00117 0.00130 0.00145 0.00164 0.00167 Eigenvalues --- 0.00176 0.00191 0.00222 0.00263 0.00275 Eigenvalues --- 0.00291 0.00313 0.00334 0.00348 0.00372 Eigenvalues --- 0.00434 0.00442 0.00488 0.00509 0.00559 Eigenvalues --- 0.00572 0.00586 0.00636 0.00672 0.00776 Eigenvalues --- 0.00803 0.00866 0.00919 0.00977 0.01110 Eigenvalues --- 0.01189 0.01253 0.01280 0.01301 0.01329 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01964 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03296 0.03358 0.03529 0.03629 Eigenvalues --- 0.03723 0.03869 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05743 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09720 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10667 0.10769 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11075 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13280 0.13425 0.13963 0.14586 Eigenvalues --- 0.14888 0.15365 0.15956 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18301 Eigenvalues --- 0.18390 0.18412 0.18421 0.19581 0.19928 Eigenvalues --- 0.19950 0.20091 0.20503 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24846 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28965 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37392 0.39414 0.40767 0.41312 0.41811 Eigenvalues --- 0.42232 0.42438 0.44045 0.45412 0.45982 Eigenvalues --- 0.47639 0.48652 0.49443 0.51547 0.52267 Eigenvalues --- 0.54222 0.59161 0.60364 0.61309 0.62003 Eigenvalues --- 0.62764 0.63275 0.66211 0.67152 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70730 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74055 0.75687 Eigenvalues --- 0.76301 0.76924 0.77204 0.79051 0.79934 Eigenvalues --- 0.80253 0.80680 0.80888 0.81127 0.81416 Eigenvalues --- 0.81472 0.82444 0.82931 0.83168 0.83821 Eigenvalues --- 0.83901 0.84605 0.85288 0.85647 0.86802 Eigenvalues --- 0.87227 0.87390 0.87457 0.87613 0.88373 Eigenvalues --- 0.88730 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98559 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09071 1.10477 Eigenvalues --- 1.14955 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29902 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46789 -0.39875 0.39375 -0.32973 Y43 Z46 Z48 Y46 Z4 1 0.24500 -0.10186 0.08847 -0.08677 0.07802 RFO step: Lambda0=5.494216193D-14 Lambda=-2.34192317D-06. Linear search not attempted -- option 19 set. TrRot= 0.000752 0.000077 -0.000350 0.016921 -0.000183 -0.016975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83424 -0.00002 0.00000 -0.00036 0.00040 -0.83383 Y1 0.91055 0.00001 0.00000 0.00147 0.00159 0.91214 Z1 0.19528 0.00001 0.00000 -0.00133 -0.00183 0.19345 X2 -2.87105 0.00002 0.00000 0.04291 0.04503 -2.82601 Y2 2.69764 0.00000 0.00000 0.00932 0.00957 2.70720 Z2 -6.68876 0.00002 0.00000 -0.02776 -0.02862 -6.71738 X3 0.60395 -0.00003 0.00000 -0.00039 0.00057 0.60452 Y3 -1.67192 0.00005 0.00000 0.00342 0.00347 -1.66845 Z3 -1.66060 -0.00003 0.00000 -0.00315 -0.00340 -1.66400 X4 -3.74550 0.00002 0.00000 0.00092 0.00155 -3.74395 Y4 -1.18481 -0.00002 0.00000 -0.00033 -0.00006 -1.18486 Z4 0.34206 0.00001 0.00000 -0.00113 -0.00217 0.33989 X5 1.69797 0.00001 0.00000 -0.00019 0.00094 1.69891 Y5 3.19947 -0.00001 0.00000 0.00228 0.00227 3.20174 Z5 -1.15396 0.00001 0.00000 0.00039 0.00036 -1.15359 X6 -2.85457 0.00001 0.00000 -0.00215 -0.00123 -2.85580 Y6 3.90809 -0.00001 0.00000 0.00025 0.00048 3.90857 Z6 0.22643 0.00001 0.00000 -0.00464 -0.00550 0.22093 X7 3.00383 0.00000 0.00000 -0.00004 0.00100 3.00483 Y7 -2.04783 0.00000 0.00000 0.00320 0.00312 -2.04471 Z7 -2.17579 0.00000 0.00000 -0.00223 -0.00204 -2.17783 X8 3.89483 0.00000 0.00000 -0.00085 0.00013 3.89496 Y8 -4.55616 0.00000 0.00000 0.00352 0.00340 -4.55277 Z8 -2.58903 0.00000 0.00000 -0.00560 -0.00526 -2.59429 X9 6.41359 0.00000 0.00000 -0.00008 0.00100 6.41459 Y9 -4.84132 0.00000 0.00000 0.00332 0.00306 -4.83826 Z9 -3.22726 0.00000 0.00000 -0.00264 -0.00184 -3.22910 X10 7.15163 0.00000 0.00000 -0.00063 0.00040 7.15203 Y10 -6.72328 0.00000 0.00000 0.00347 0.00317 -6.72011 Z10 -3.53707 0.00000 0.00000 -0.00482 -0.00388 -3.54095 X11 8.09746 0.00000 0.00000 0.00131 0.00255 8.10001 Y11 -2.81069 0.00001 0.00000 0.00288 0.00253 -2.80816 Z11 -3.49693 0.00000 0.00000 0.00311 0.00423 -3.49270 X12 7.24512 0.00000 0.00000 0.00179 0.00309 7.24821 Y12 -0.40252 0.00000 0.00000 0.00269 0.00239 -0.40013 Z12 -3.10051 0.00000 0.00000 0.00541 0.00638 -3.09413 X13 8.49819 0.00000 0.00000 0.00270 0.00411 8.50230 Y13 1.20799 0.00000 0.00000 0.00244 0.00207 1.21006 Z13 -3.28481 0.00000 0.00000 0.00932 0.01052 -3.27429 X14 4.71210 0.00000 0.00000 0.00100 0.00219 4.71428 Y14 0.00108 0.00000 0.00000 0.00274 0.00257 0.00365 Z14 -2.39801 0.00000 0.00000 0.00238 0.00289 -2.39512 X15 3.85039 0.00000 0.00000 0.00101 0.00228 3.85268 Y15 2.53354 0.00000 0.00000 0.00274 0.00262 2.53616 Z15 -2.10413 0.00000 0.00000 0.00289 0.00325 -2.10088 X16 5.11007 0.00000 0.00000 0.00178 0.00326 5.11333 Y16 4.00218 0.00000 0.00000 0.00294 0.00275 4.00493 Z16 -2.79939 0.00000 0.00000 0.00471 0.00530 -2.79409 X17 0.81786 -0.00001 0.00000 -0.00076 0.00059 0.81845 Y17 5.82352 0.00000 0.00000 0.00170 0.00174 5.82526 Z17 -1.52837 0.00001 0.00000 -0.00154 -0.00172 -1.53009 X18 -0.01735 -0.00001 0.00000 0.00286 0.00456 -0.01280 Y18 5.84014 0.00000 0.00000 0.00048 0.00057 5.84071 Z18 -3.42681 -0.00002 0.00000 -0.00325 -0.00359 -3.43040 X19 2.78495 0.00000 0.00000 -0.00212 -0.00070 2.78425 Y19 7.91961 0.00000 0.00000 0.00271 0.00264 7.92225 Z19 -1.32366 -0.00001 0.00000 0.00131 0.00149 -1.32217 X20 4.28619 0.00000 0.00000 0.00110 0.00276 4.28895 Y20 7.68040 0.00000 0.00000 0.00249 0.00234 7.68274 Z20 -2.71719 0.00000 0.00000 0.00480 0.00526 -2.71194 X21 3.66203 0.00000 0.00000 -0.00633 -0.00526 3.65677 Y21 7.87541 0.00000 0.00000 0.00438 0.00426 7.87967 Z21 0.55222 0.00000 0.00000 0.00334 0.00368 0.55591 X22 1.50051 0.00000 0.00000 -0.00258 -0.00094 1.49957 Y22 10.47783 0.00000 0.00000 0.00167 0.00167 10.47951 Z22 -1.75860 0.00000 0.00000 -0.00351 -0.00356 -1.76216 X23 0.83024 0.00000 0.00000 0.00186 0.00386 0.83410 Y23 10.56804 0.00000 0.00000 -0.00026 -0.00022 10.56782 Z23 -3.71630 -0.00001 0.00000 -0.00513 -0.00530 -3.72159 X24 2.88763 0.00000 0.00000 -0.00400 -0.00232 2.88530 Y24 11.98907 0.00000 0.00000 0.00269 0.00262 11.99169 Z24 -1.52846 0.00000 0.00000 -0.00152 -0.00131 -1.52977 X25 -0.72343 -0.00001 0.00000 -0.00690 -0.00557 -0.72900 Y25 10.88429 0.00000 0.00000 0.00182 0.00194 10.88623 Z25 0.03627 -0.00001 0.00000 -0.00884 -0.00929 0.02698 X26 -1.65897 0.00000 0.00000 -0.00737 -0.00586 -1.66483 Y26 12.67629 0.00000 0.00000 0.00065 0.00082 12.67711 Z26 -0.38086 0.00000 0.00000 -0.01287 -0.01348 -0.39434 X27 -0.02182 0.00000 0.00000 -0.01123 -0.01024 -0.03206 Y27 11.01178 0.00000 0.00000 0.00453 0.00461 11.01639 Z27 1.98119 0.00000 0.00000 -0.00745 -0.00777 1.97342 X28 -2.65430 0.00000 0.00000 -0.00501 -0.00377 -2.65806 Y28 8.73317 0.00000 0.00000 0.00019 0.00041 8.73358 Z28 -0.12874 0.00000 0.00000 -0.01040 -0.01121 -0.13995 X29 -4.13893 0.00000 0.00000 -0.00792 -0.00691 -4.14584 Y29 9.05025 0.00000 0.00000 0.00078 0.00108 9.05132 Z29 1.27013 0.00000 0.00000 -0.01362 -0.01470 1.25543 X30 -3.54138 0.00000 0.00000 -0.00141 0.00018 -3.54120 Y30 8.70700 0.00000 0.00000 -0.00263 -0.00236 8.70464 Z30 -2.00096 -0.00001 0.00000 -0.01208 -0.01305 -2.01401 X31 -1.32401 0.00000 0.00000 -0.00396 -0.00293 -1.32694 Y31 6.22492 0.00000 0.00000 0.00165 0.00180 6.22672 Z31 0.34008 0.00001 0.00000 -0.00526 -0.00583 0.33425 X32 -0.51852 0.00000 0.00000 -0.00718 -0.00650 -0.52502 Y32 6.27579 0.00000 0.00000 0.00434 0.00444 6.28023 Z32 2.25007 0.00000 0.00000 -0.00396 -0.00439 2.24568 X33 -5.29513 0.00001 0.00000 -0.00227 -0.00137 -5.29651 Y33 3.99124 -0.00001 0.00000 -0.00140 -0.00104 3.99020 Z33 0.37815 -0.00003 0.00000 -0.00237 -0.00368 0.37447 X34 -6.17781 0.00000 0.00000 -0.00349 -0.00250 -6.18031 Y34 5.84654 0.00000 0.00000 -0.00195 -0.00154 5.84500 Z34 0.41843 0.00000 0.00000 -0.00342 -0.00488 0.41355 X35 -6.98899 0.00000 0.00000 -0.00065 0.00011 -6.98888 Y35 1.91055 0.00000 0.00000 -0.00221 -0.00176 1.90880 Z35 0.55532 0.00000 0.00000 0.00218 0.00056 0.55588 X36 -9.59309 -0.00001 0.00000 -0.00074 0.00000 -9.59309 Y36 2.47088 -0.00001 0.00000 -0.00369 -0.00310 2.46778 Z36 0.74878 0.00001 0.00000 0.00655 0.00446 0.75324 X37 -10.19793 0.00000 0.00000 -0.00224 -0.00138 -10.19931 Y37 4.42820 0.00000 0.00000 -0.00416 -0.00353 4.42467 Z37 0.66660 0.00000 0.00000 0.00554 0.00334 0.66994 X38 -11.30815 0.00000 0.00000 0.00121 0.00180 -11.30635 Y38 0.56508 0.00000 0.00000 -0.00449 -0.00380 0.56128 Z38 1.05014 0.00000 0.00000 0.01231 0.00990 1.06004 X39 -10.43864 -0.00001 0.00000 0.00326 0.00368 -10.43496 Y39 -1.94291 0.00000 0.00000 -0.00380 -0.00316 -1.94608 Z39 1.21073 0.00001 0.00000 0.01355 0.01129 1.22202 X40 -11.84007 0.00000 0.00000 0.00479 0.00508 -11.83499 Y40 -3.40454 0.00000 0.00000 -0.00433 -0.00362 -3.40816 Z40 1.50124 0.00000 0.00000 0.01826 0.01574 1.51698 X41 -7.92369 0.00001 0.00000 0.00335 0.00377 -7.91992 Y41 -2.61420 -0.00001 0.00000 -0.00242 -0.00192 -2.61612 Z41 1.03405 0.00000 0.00000 0.00912 0.00731 1.04136 X42 -6.11792 0.00000 0.00000 0.00120 0.00180 -6.11612 Y42 -0.63044 0.00000 0.00000 -0.00163 -0.00123 -0.63167 Z42 0.63705 0.00001 0.00000 0.00328 0.00181 0.63886 X43 0.14800 0.00000 0.00000 -0.00202 -0.00178 0.14622 Y43 0.68301 0.00000 0.00000 0.00232 0.00238 0.68539 Z43 3.02746 -0.00001 0.00000 -0.00090 -0.00122 3.02624 X44 -13.30980 -0.00001 0.00000 0.00121 0.00180 -13.30801 Y44 0.96237 0.00000 0.00000 -0.00564 -0.00485 0.95752 Z44 1.19850 0.00001 0.00000 0.01600 0.01322 1.21172 X45 10.04769 0.00000 0.00000 0.00188 0.00319 10.05088 Y45 -3.16465 0.00000 0.00000 0.00276 0.00230 -3.16234 Z45 -4.00337 0.00000 0.00000 0.00538 0.00685 -3.99652 X46 4.38135 0.00000 0.00000 -0.00041 -0.00024 4.38111 Y46 2.72118 0.00001 0.00000 -0.00170 -0.00187 2.71931 Z46 3.98348 0.00000 0.00000 0.00120 0.00166 3.98514 X47 2.07846 0.00000 0.00000 -0.00221 -0.00229 2.07617 Y47 2.43485 0.00000 0.00000 0.00323 0.00318 2.43803 Z47 5.26106 0.00000 0.00000 -0.00100 -0.00096 5.26009 X48 4.81343 0.00000 0.00000 0.00383 0.00423 4.81766 Y48 4.59240 0.00001 0.00000 -0.00297 -0.00316 4.58924 Z48 3.26081 0.00000 0.00000 0.00039 0.00094 3.26174 X49 0.98232 0.00000 0.00000 0.00009 0.00008 0.98240 Y49 4.16505 0.00001 0.00000 0.00493 0.00494 4.16999 Z49 5.38493 0.00000 0.00000 -0.00436 -0.00452 5.38041 X50 1.70011 0.00000 0.00000 -0.00704 -0.00762 1.69249 Y50 0.73350 -0.00002 0.00000 0.00608 0.00605 0.73955 Z50 7.50495 0.00002 0.00000 0.00035 0.00031 7.50526 X51 2.80476 -0.00002 0.00000 -0.00835 -0.00900 2.79575 Y51 -0.99658 0.00004 0.00000 0.00538 0.00529 -0.99129 Z51 7.40543 0.00001 0.00000 0.00373 0.00389 7.40932 X52 2.26055 -0.00002 0.00000 -0.00886 -0.00970 2.25085 Y52 1.76620 -0.00001 0.00000 0.00733 0.00725 1.77345 Z52 9.20499 -0.00003 0.00000 -0.00013 -0.00006 9.20493 X53 -0.29781 0.00003 0.00000 -0.00745 -0.00809 -0.30590 Y53 0.25374 0.00001 0.00000 0.00777 0.00784 0.26158 Z53 7.67831 0.00000 0.00000 -0.00192 -0.00232 7.67599 X54 6.26258 0.00000 0.00000 -0.00363 -0.00348 6.25910 Y54 0.83070 0.00000 0.00000 -0.00567 -0.00594 0.82476 Z54 3.54634 0.00000 0.00000 0.00428 0.00507 3.55141 X55 5.71089 0.00000 0.00000 -0.00907 -0.00905 5.70184 Y55 -1.77560 0.00000 0.00000 -0.00450 -0.00474 -1.78034 Z55 3.50745 0.00000 0.00000 0.00404 0.00472 3.51217 X56 8.75239 -0.00001 0.00000 -0.00137 -0.00108 8.75130 Y56 1.61739 0.00000 0.00000 -0.01097 -0.01137 1.60602 Z56 3.01442 0.00000 0.00000 0.00719 0.00845 3.02287 X57 7.60555 0.00001 0.00000 -0.01225 -0.01225 7.59330 Y57 -3.51711 0.00000 0.00000 -0.00848 -0.00882 -3.52593 Z57 3.04975 0.00000 0.00000 0.00597 0.00700 3.05674 X58 3.78259 0.00000 0.00000 -0.01065 -0.01071 3.77188 Y58 -2.41478 0.00000 0.00000 -0.00039 -0.00053 -2.41531 Z58 3.74602 0.00000 0.00000 0.00224 0.00257 3.74858 X59 10.64469 0.00000 0.00000 -0.00462 -0.00436 10.64033 Y59 -0.13643 0.00000 0.00000 -0.01497 -0.01547 -0.15190 Z59 2.62376 0.00000 0.00000 0.00947 0.01106 2.63482 X60 9.17655 0.00000 0.00000 0.00289 0.00329 9.17984 Y60 3.62171 0.00000 0.00000 -0.01188 -0.01230 3.60941 Z60 2.95852 0.00000 0.00000 0.00758 0.00892 2.96744 X61 10.07383 -0.00001 0.00000 -0.01011 -0.00999 10.06384 Y61 -2.70855 0.00000 0.00000 -0.01373 -0.01420 -2.72275 Z61 2.64240 0.00000 0.00000 0.00867 0.01015 2.65255 X62 7.15481 0.00000 0.00000 -0.01628 -0.01637 7.13844 Y62 -5.51238 0.00000 0.00000 -0.00754 -0.00785 -5.52023 Z62 2.97653 0.00000 0.00000 0.00557 0.00650 2.98303 X63 12.56078 0.00000 0.00000 -0.00288 -0.00252 12.55826 Y63 0.48716 0.00000 0.00000 -0.01904 -0.01965 0.46751 Z63 2.26396 0.00000 0.00000 0.01177 0.01371 2.27768 X64 11.55195 0.00000 0.00000 -0.01266 -0.01255 11.53939 Y64 -4.08322 0.00000 0.00000 -0.01687 -0.01743 -4.10064 Z64 2.29763 0.00000 0.00000 0.01029 0.01204 2.30967 X65 -7.05340 0.00000 0.00000 0.00589 0.00611 -7.04728 Y65 -5.36640 0.00000 0.00000 -0.00157 -0.00112 -5.36752 Z65 1.28905 0.00000 0.00000 0.01006 0.00840 1.29746 X66 2.11506 0.00000 0.00000 -0.00194 -0.00113 2.11394 Y66 -6.82502 0.00000 0.00000 0.00380 0.00377 -6.82125 Z66 -2.33200 0.00000 0.00000 -0.01061 -0.01059 -2.34259 X67 -5.21468 0.00001 0.00000 0.01185 0.01166 -5.20303 Y67 -5.59919 0.00000 0.00000 0.00199 0.00233 -5.59686 Z67 3.53621 0.00000 0.00000 0.00561 0.00429 3.54050 X68 -4.54505 0.00001 0.00000 0.01426 0.01393 -4.53113 Y68 -7.54961 -0.00001 0.00000 0.00274 0.00305 -7.54656 Z68 3.69521 0.00000 0.00000 0.00536 0.00416 3.69937 X69 -3.58005 0.00000 0.00000 0.01003 0.00994 -3.57011 Y69 -4.37085 0.00000 0.00000 0.00345 0.00371 -4.36714 Z69 3.30177 0.00000 0.00000 0.00074 -0.00028 3.30149 X70 -6.17144 0.00000 0.00000 0.01576 0.01527 -6.15618 Y70 -5.10197 0.00000 0.00000 0.00232 0.00271 -5.09926 Z70 5.30129 0.00001 0.00000 0.00769 0.00620 5.30749 X71 -5.75521 0.00001 0.00000 -0.00022 0.00041 -5.75480 Y71 -6.21765 0.00000 0.00000 -0.00328 -0.00289 -6.22054 Z71 -1.16786 0.00000 0.00000 0.00732 0.00590 -1.16196 X72 -4.11606 0.00000 0.00000 -0.00193 -0.00116 -4.11721 Y72 -5.04969 0.00000 0.00000 -0.00283 -0.00253 -5.05222 Z72 -1.57723 0.00000 0.00000 0.00172 0.00061 -1.57663 X73 -5.12662 0.00000 0.00000 0.00128 0.00177 -5.12485 Y73 -8.18056 -0.00001 0.00000 -0.00282 -0.00247 -8.18303 Z73 -0.99176 0.00000 0.00000 0.00739 0.00607 -0.98569 X74 -7.07308 -0.00001 0.00000 -0.00462 -0.00370 -7.07678 Y74 -6.10588 0.00000 0.00000 -0.00545 -0.00498 -6.11087 Z74 -2.75859 -0.00001 0.00000 0.01079 0.00913 -2.74946 X75 0.89669 0.00000 0.00000 0.00013 0.00046 0.89715 Y75 -6.83917 0.00000 0.00000 -0.00182 -0.00179 -6.84096 Z75 0.31224 0.00000 0.00000 -0.00971 -0.00991 0.30233 X76 2.35665 0.00000 0.00000 0.00117 0.00122 2.35788 Y76 -6.97701 0.00000 0.00000 -0.00536 -0.00542 -6.98243 Z76 1.77220 0.00000 0.00000 -0.01110 -0.01104 1.76116 X77 -0.22046 0.00000 0.00000 0.00084 0.00120 -0.21926 Y77 -5.14639 -0.00001 0.00000 -0.00225 -0.00216 -5.14856 Z77 0.64516 0.00000 0.00000 -0.00515 -0.00555 0.63961 X78 -0.35069 0.00000 0.00000 -0.00018 0.00002 -0.35067 Y78 -8.47732 0.00000 0.00000 -0.00186 -0.00176 -8.47909 Z78 0.50057 0.00000 0.00000 -0.01224 -0.01268 0.48789 X79 0.08563 0.00000 0.00000 -0.00352 -0.00232 0.08331 Y79 -6.67339 0.00000 0.00000 0.00959 0.00968 -6.66371 Z79 -4.41213 0.00000 0.00000 -0.00867 -0.00903 -4.42116 X80 -0.96703 0.00000 0.00000 -0.00315 -0.00188 -0.96891 Y80 -4.90752 0.00000 0.00000 0.00945 0.00959 -4.89793 Z80 -4.30391 0.00000 0.00000 -0.00340 -0.00394 -4.30786 X81 0.96894 0.00000 0.00000 -0.00503 -0.00350 0.96545 Y81 -6.80289 0.00000 0.00000 0.01413 0.01418 -6.78871 Z81 -6.27753 0.00000 0.00000 -0.00971 -0.00991 -6.28744 X82 -1.24938 0.00000 0.00000 -0.00361 -0.00253 -1.25191 Y82 -8.24027 0.00000 0.00000 0.00928 0.00944 -8.23083 Z82 -4.21884 0.00000 0.00000 -0.01157 -0.01217 -4.23102 X83 -9.27046 0.00001 0.00000 0.00839 0.00843 -9.26203 Y83 -7.16848 0.00000 0.00000 -0.00248 -0.00191 -7.17040 Z83 1.78663 0.00000 0.00000 0.01799 0.01593 1.80256 X84 -10.27217 0.00000 0.00000 0.01257 0.01231 -10.25986 Y84 -6.70628 0.00000 0.00000 -0.00084 -0.00022 -6.70651 Z84 3.53507 0.00001 0.00000 0.02000 0.01776 3.55282 X85 -10.63120 0.00000 0.00000 0.00440 0.00472 -10.62648 Y85 -7.17223 0.00000 0.00000 -0.00548 -0.00484 -7.17706 Z85 0.23030 0.00000 0.00000 0.02145 0.01914 0.24943 X86 -8.53750 0.00001 0.00000 0.01024 0.01014 -8.52736 Y86 -9.09090 -0.00001 0.00000 -0.00175 -0.00123 -9.09212 Z86 1.97643 0.00000 0.00000 0.01867 0.01674 1.99316 X87 3.51722 0.00000 0.00000 -0.00346 -0.00272 3.51450 Y87 -9.34406 0.00000 0.00000 0.00388 0.00377 -9.34029 Z87 -2.64916 0.00000 0.00000 -0.01799 -0.01772 -2.66688 X88 2.16869 0.00000 0.00000 -0.00444 -0.00382 2.16487 Y88 -10.89137 0.00000 0.00000 0.00399 0.00396 -10.88741 Z88 -2.41428 0.00000 0.00000 -0.02278 -0.02277 -2.43705 X89 4.36286 0.00000 0.00000 -0.00340 -0.00233 4.36053 Y89 -9.53838 0.00000 0.00000 0.00919 0.00905 -9.52933 Z89 -4.52500 0.00000 0.00000 -0.01853 -0.01812 -4.54311 X90 5.00120 0.00000 0.00000 -0.00371 -0.00325 4.99795 Y90 -9.58346 0.00000 0.00000 -0.00144 -0.00162 -9.58508 Z90 -1.22930 0.00000 0.00000 -0.01862 -0.01809 -1.24739 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.045032 0.001800 NO RMS Displacement 0.007607 0.001200 NO Predicted change in Energy=-1.027294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.432726 0.492958 -0.093777 2 17 0 1.488632 1.403274 3.572845 3 8 0 -0.321975 -0.887020 0.873898 4 8 0 1.976667 -0.610013 -0.186571 5 7 0 -0.910992 1.691036 0.635236 6 7 0 1.496823 2.082620 -0.090960 7 6 0 -1.591031 -1.094047 1.145174 8 6 0 -2.056855 -2.425515 1.350417 9 6 0 -3.389138 -2.585510 1.686366 10 1 0 -3.775465 -3.584671 1.840088 11 6 0 -4.284784 -1.516272 1.839840 12 6 0 -3.839037 -0.237924 1.643459 13 1 0 -4.505677 0.610493 1.749823 14 6 0 -2.499466 -0.014907 1.274273 15 6 0 -2.048695 1.328678 1.133870 16 1 0 -2.718143 2.099027 1.510829 17 6 0 -0.449915 3.078599 0.850307 18 1 0 -0.008641 3.076465 1.855323 19 6 0 -1.494415 4.185644 0.754903 20 1 0 -2.289149 4.047223 1.489878 21 1 0 -1.957459 4.173198 -0.238491 22 6 0 -0.819259 5.538533 1.002858 23 1 0 -0.465807 5.574257 2.039740 24 1 0 -1.555679 6.337427 0.890410 25 6 0 0.357899 5.769359 0.057086 26 1 0 0.849933 6.716166 0.290600 27 1 0 -0.012621 5.849096 -0.971525 28 6 0 1.383035 4.633049 0.130475 29 1 0 2.168654 4.812866 -0.606963 30 1 0 1.851834 4.607695 1.121286 31 6 0 0.683178 3.306950 -0.135229 32 1 0 0.257282 3.345698 -1.145724 33 6 0 2.788105 2.131564 -0.173469 34 1 0 3.252140 3.114983 -0.183134 35 6 0 3.687593 1.034676 -0.283781 36 6 0 5.064430 1.336804 -0.386596 37 1 0 5.381465 2.372931 -0.330662 38 6 0 5.974533 0.333292 -0.562172 39 6 0 5.518190 -0.994131 -0.663008 40 1 0 6.261681 -1.763175 -0.829296 41 6 0 4.188744 -1.354743 -0.569793 42 6 0 3.230650 -0.310764 -0.343020 43 8 0 -0.087583 0.388856 -1.593430 44 1 0 7.032867 0.547840 -0.641403 45 1 0 -5.316061 -1.710678 2.105627 46 6 0 -2.333264 1.462794 -2.084944 47 6 0 -1.113964 1.326490 -2.763024 48 1 0 -2.567385 2.446839 -1.690095 49 1 0 -0.538643 2.245834 -2.816598 50 6 0 -0.909307 0.442624 -3.961989 51 1 0 -1.489670 -0.475993 -3.921296 52 1 0 -1.208073 0.999285 -4.854440 53 1 0 0.148994 0.194704 -4.056787 54 6 0 -3.323023 0.453910 -1.865982 55 6 0 -3.023016 -0.923694 -1.862000 56 6 0 -4.642956 0.859091 -1.579580 57 6 0 -4.020177 -1.853922 -1.630609 58 1 0 -2.000675 -1.254409 -1.992497 59 6 0 -5.638855 -0.077232 -1.383921 60 1 0 -4.873598 1.917971 -1.537341 61 6 0 -5.328785 -1.436318 -1.409883 62 1 0 -3.775527 -2.908752 -1.604476 63 1 0 -6.654709 0.244517 -1.189648 64 1 0 -6.106658 -2.170461 -1.236038 65 6 0 3.732147 -2.810711 -0.721962 66 6 0 -1.110144 -3.620777 1.201678 67 6 0 2.754976 -2.921586 -1.908943 68 1 0 2.403111 -3.953562 -2.004771 69 1 0 1.888658 -2.275602 -1.773550 70 1 0 3.257055 -2.645314 -2.841493 71 6 0 3.051715 -3.280063 0.574993 72 1 0 2.183181 -2.667681 0.802949 73 1 0 2.722065 -4.318618 0.469843 74 1 0 3.752254 -3.229415 1.414726 75 6 0 -0.468208 -3.612198 -0.198867 76 1 0 -1.242007 -3.680756 -0.970615 77 1 0 0.119007 -2.712378 -0.367509 78 1 0 0.195165 -4.475378 -0.308265 79 6 0 -0.034332 -3.546496 2.301036 80 1 0 0.518938 -2.609381 2.251417 81 1 0 -0.499488 -3.626092 3.288418 82 1 0 0.675145 -4.371898 2.189599 83 6 0 4.907269 -3.757161 -1.002180 84 1 0 5.433073 -3.498744 -1.926128 85 1 0 5.630483 -3.767770 -0.181400 86 1 0 4.522113 -4.774259 -1.114583 87 6 0 -1.846119 -4.958477 1.358456 88 1 0 -1.129084 -5.773023 1.226135 89 1 0 -2.292037 -5.071954 2.350675 90 1 0 -2.631717 -5.081994 0.606893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0902265 0.0720912 0.0535264 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7003.1535065122 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7003.0402438901 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000523 0.000626 0.000286 Ang= 0.10 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79598403. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 5116. Iteration 1 A*A^-1 deviation from orthogonality is 7.16D-15 for 5127 3057. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 5116. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 3057 2929. Error on total polarization charges = 0.02273 SCF Done: E(RwB97XD) = -3383.94054510 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000013049 0.000013888 -0.000022953 2 17 -0.000020344 0.000026352 0.000052821 3 8 0.000040670 -0.000007929 -0.000000175 4 8 -0.000011394 0.000009158 0.000002643 5 7 -0.000014917 -0.000011850 0.000018201 6 7 -0.000009063 -0.000014852 -0.000031319 7 6 -0.000007147 0.000001897 0.000003199 8 6 -0.000001597 0.000001756 0.000001292 9 6 0.000000645 -0.000000734 -0.000000526 10 1 0.000000525 0.000002074 0.000001516 11 6 0.000000604 0.000005497 0.000000752 12 6 0.000002936 0.000001709 0.000001560 13 1 0.000002401 0.000002459 0.000001038 14 6 -0.000000778 0.000004303 -0.000000681 15 6 0.000004308 0.000002347 0.000005231 16 1 -0.000001378 -0.000000902 0.000000140 17 6 0.000000423 -0.000001893 0.000000020 18 1 -0.000002418 -0.000004979 -0.000003149 19 6 -0.000001862 0.000000942 -0.000002833 20 1 -0.000004354 0.000001698 0.000000057 21 1 -0.000000971 0.000002334 -0.000003319 22 6 -0.000007058 0.000001420 -0.000002434 23 1 -0.000003395 -0.000000765 -0.000000861 24 1 -0.000003310 0.000001544 -0.000002403 25 6 -0.000003000 -0.000000018 -0.000003708 26 1 -0.000003492 0.000000825 -0.000002509 27 1 -0.000001812 0.000001070 -0.000001672 28 6 -0.000004852 -0.000000310 0.000000024 29 1 -0.000001136 -0.000001888 -0.000001919 30 1 -0.000003543 -0.000002385 -0.000002164 31 6 -0.000003907 -0.000001512 -0.000003364 32 1 -0.000001948 0.000000214 -0.000000328 33 6 0.000023785 -0.000001698 -0.000031163 34 1 -0.000000989 -0.000002301 0.000001597 35 6 -0.000003905 -0.000007822 0.000000308 36 6 0.000000750 -0.000004897 0.000003841 37 1 0.000001902 -0.000007338 0.000003906 38 6 0.000001916 -0.000011499 0.000005534 39 6 0.000004838 -0.000000246 0.000003539 40 1 0.000001702 -0.000001476 0.000002671 41 6 -0.000005302 -0.000002928 0.000004416 42 6 0.000001677 -0.000003096 0.000000503 43 8 0.000001652 -0.000002657 0.000000950 44 1 0.000004884 -0.000004806 0.000004540 45 1 0.000002601 0.000001291 0.000001131 46 6 -0.000002959 0.000006759 -0.000001022 47 6 -0.000001811 0.000006400 -0.000000222 48 1 0.000002066 0.000002142 -0.000003198 49 1 -0.000000927 0.000005124 -0.000001268 50 6 -0.000010982 0.000030110 -0.000032742 51 1 0.000037714 -0.000052189 -0.000002979 52 1 0.000018032 0.000032407 0.000045116 53 1 -0.000033472 -0.000001521 -0.000004939 54 6 0.000003940 0.000004395 -0.000001980 55 6 -0.000002237 0.000001078 -0.000002541 56 6 -0.000003754 0.000003939 -0.000003540 57 6 0.000002964 -0.000000458 -0.000000676 58 1 -0.000003119 0.000000536 0.000001097 59 6 0.000004035 0.000000707 -0.000003202 60 1 0.000001384 0.000003958 -0.000002599 61 6 -0.000000529 -0.000001002 -0.000000265 62 1 0.000003368 -0.000001713 0.000002914 63 1 0.000001329 -0.000000825 -0.000001783 64 1 0.000002170 -0.000004024 0.000000066 65 6 0.000000336 -0.000004182 0.000001940 66 6 -0.000001512 0.000001808 0.000000657 67 6 0.000002995 -0.000003156 0.000002089 68 1 -0.000000741 0.000006882 -0.000001254 69 1 -0.000004468 -0.000010239 0.000003126 70 1 0.000004836 -0.000005114 -0.000009165 71 6 -0.000001738 -0.000003356 0.000004483 72 1 -0.000000791 -0.000001052 -0.000001523 73 1 0.000008352 0.000003347 0.000002636 74 1 0.000001005 0.000000259 0.000004727 75 6 0.000001534 0.000003675 -0.000002441 76 1 -0.000002697 0.000001266 0.000000342 77 1 0.000002402 -0.000005634 -0.000000101 78 1 -0.000006230 -0.000000680 -0.000002634 79 6 0.000002639 0.000001000 0.000000375 80 1 0.000003863 -0.000005230 -0.000001112 81 1 -0.000000479 0.000000092 0.000003492 82 1 0.000000948 -0.000000428 -0.000000304 83 6 0.000000635 -0.000004423 0.000001903 84 1 0.000004008 -0.000004303 -0.000007478 85 1 0.000004817 -0.000001085 0.000006700 86 1 -0.000000149 0.000006448 -0.000002318 87 6 0.000001628 0.000002719 0.000002133 88 1 -0.000000110 0.000000159 0.000000965 89 1 0.000001361 0.000002064 0.000002590 90 1 -0.000000951 0.000001349 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052821 RMS 0.000009326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 14 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 -0.00002 0.00007 0.00027 0.00034 Eigenvalues --- 0.00038 0.00058 0.00073 0.00080 0.00109 Eigenvalues --- 0.00118 0.00129 0.00146 0.00164 0.00167 Eigenvalues --- 0.00176 0.00191 0.00222 0.00263 0.00275 Eigenvalues --- 0.00292 0.00313 0.00334 0.00348 0.00372 Eigenvalues --- 0.00434 0.00442 0.00486 0.00509 0.00559 Eigenvalues --- 0.00572 0.00586 0.00636 0.00672 0.00776 Eigenvalues --- 0.00803 0.00866 0.00919 0.00976 0.01110 Eigenvalues --- 0.01189 0.01253 0.01280 0.01301 0.01329 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01964 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03296 0.03357 0.03529 0.03629 Eigenvalues --- 0.03723 0.03869 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05743 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10667 0.10769 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13280 0.13425 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19581 0.19928 Eigenvalues --- 0.19950 0.20091 0.20503 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24846 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28965 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37392 0.39414 0.40766 0.41312 0.41812 Eigenvalues --- 0.42232 0.42438 0.44044 0.45412 0.45982 Eigenvalues --- 0.47639 0.48652 0.49443 0.51547 0.52268 Eigenvalues --- 0.54222 0.59161 0.60364 0.61309 0.62004 Eigenvalues --- 0.62764 0.63274 0.66211 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70730 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74056 0.75687 Eigenvalues --- 0.76301 0.76924 0.77205 0.79051 0.79934 Eigenvalues --- 0.80253 0.80682 0.80887 0.81127 0.81416 Eigenvalues --- 0.81472 0.82444 0.82931 0.83168 0.83821 Eigenvalues --- 0.83901 0.84605 0.85288 0.85646 0.86803 Eigenvalues --- 0.87227 0.87390 0.87457 0.87613 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14955 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29902 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46789 -0.39875 0.39375 -0.32973 Y43 Z46 Z48 Y46 Z4 1 0.24500 -0.10186 0.08847 -0.08677 0.07802 RFO step: Lambda0=4.980252322D-12 Lambda=-2.88589016D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.209 TrRot= -0.001432 -0.000909 0.002038 0.344674 0.000300 -0.344561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83383 -0.00001 0.00000 0.00423 0.00275 -0.83108 Y1 0.91214 0.00001 0.00000 0.00389 0.00291 0.91505 Z1 0.19345 -0.00002 0.00000 -0.01019 -0.00801 0.18544 X2 -2.82601 -0.00002 0.00000 -0.10911 -0.11271 -2.93873 Y2 2.70720 0.00003 0.00000 -0.04905 -0.05097 2.65624 Z2 -6.71738 0.00005 0.00000 0.06734 0.06994 -6.64745 X3 0.60452 0.00004 0.00000 0.00872 0.00700 0.61152 Y3 -1.66845 -0.00001 0.00000 0.00426 0.00325 -1.66521 Z3 -1.66400 0.00000 0.00000 -0.00746 -0.00543 -1.66943 X4 -3.74395 -0.00001 0.00000 0.00569 0.00449 -3.73946 Y4 -1.18486 0.00001 0.00000 0.00234 0.00104 -1.18382 Z4 0.33989 0.00000 0.00000 -0.01124 -0.00802 0.33186 X5 1.69891 -0.00001 0.00000 0.00627 0.00415 1.70306 Y5 3.20174 -0.00001 0.00000 0.00262 0.00179 3.20353 Z5 -1.15359 0.00002 0.00000 -0.00440 -0.00317 -1.15676 X6 -2.85580 -0.00001 0.00000 0.00554 0.00373 -2.85207 Y6 3.90857 -0.00001 0.00000 0.00427 0.00307 3.91164 Z6 0.22093 -0.00003 0.00000 -0.00506 -0.00261 0.21832 X7 3.00483 -0.00001 0.00000 0.00968 0.00786 3.01269 Y7 -2.04471 0.00000 0.00000 0.00400 0.00322 -2.04149 Z7 -2.17783 0.00000 0.00000 -0.00181 -0.00042 -2.17825 X8 3.89496 0.00000 0.00000 0.00772 0.00607 3.90103 Y8 -4.55277 0.00000 0.00000 0.00454 0.00381 -4.54895 Z8 -2.59429 0.00000 0.00000 -0.00987 -0.00847 -2.60276 X9 6.41459 0.00000 0.00000 0.01075 0.00895 6.42354 Y9 -4.83826 0.00000 0.00000 0.00334 0.00283 -4.83543 Z9 -3.22910 0.00000 0.00000 0.00288 0.00359 -3.22551 X10 7.15203 0.00000 0.00000 0.00953 0.00786 7.15989 Y10 -6.72011 0.00000 0.00000 0.00361 0.00315 -6.71696 Z10 -3.54095 0.00000 0.00000 -0.00169 -0.00099 -3.54194 X11 8.10001 0.00000 0.00000 0.01538 0.01329 8.11330 Y11 -2.80816 0.00001 0.00000 0.00197 0.00162 -2.80653 Z11 -3.49270 0.00000 0.00000 0.02111 0.02115 -3.47155 X12 7.24821 0.00000 0.00000 0.01641 0.01416 7.26237 Y12 -0.40013 0.00000 0.00000 0.00167 0.00127 -0.39887 Z12 -3.09413 0.00000 0.00000 0.02487 0.02490 -3.06923 X13 8.50230 0.00000 0.00000 0.01947 0.01699 8.51929 Y13 1.21006 0.00000 0.00000 0.00064 0.00036 1.21042 Z13 -3.27429 0.00000 0.00000 0.03690 0.03641 -3.23787 X14 4.71428 0.00000 0.00000 0.01308 0.01098 4.72526 Y14 0.00365 0.00000 0.00000 0.00268 0.00206 0.00571 Z14 -2.39512 0.00000 0.00000 0.01251 0.01322 -2.38191 X15 3.85268 0.00000 0.00000 0.01260 0.01029 3.86297 Y15 2.53616 0.00000 0.00000 0.00291 0.00222 2.53838 Z15 -2.10088 0.00001 0.00000 0.00949 0.01018 -2.09070 X16 5.11333 0.00000 0.00000 0.01682 0.01416 5.12749 Y16 4.00493 0.00000 0.00000 0.00280 0.00219 4.00712 Z16 -2.79409 0.00000 0.00000 0.01701 0.01720 -2.77690 X17 0.81845 0.00000 0.00000 0.00399 0.00147 0.81992 Y17 5.82526 0.00000 0.00000 0.00047 -0.00050 5.82476 Z17 -1.53009 0.00000 0.00000 -0.01299 -0.01177 -1.54186 X18 -0.01280 0.00000 0.00000 0.00144 -0.00162 -0.01442 Y18 5.84071 0.00000 0.00000 -0.00709 -0.00834 5.83237 Z18 -3.43040 0.00000 0.00000 -0.01200 -0.01055 -3.44094 X19 2.78425 0.00000 0.00000 0.00254 -0.00016 2.78409 Y19 7.92225 0.00000 0.00000 0.00269 0.00196 7.92421 Z19 -1.32217 0.00000 0.00000 -0.02267 -0.02222 -1.34439 X20 4.28895 0.00000 0.00000 0.00094 -0.00213 4.28682 Y20 7.68274 0.00000 0.00000 -0.00112 -0.00183 7.68091 Z20 -2.71194 0.00000 0.00000 -0.02387 -0.02382 -2.73576 X21 3.65677 0.00000 0.00000 0.00483 0.00265 3.65942 Y21 7.87967 0.00000 0.00000 0.00934 0.00890 7.88856 Z21 0.55591 0.00000 0.00000 -0.02344 -0.02323 0.53268 X22 1.49957 -0.00001 0.00000 0.00044 -0.00268 1.49689 Y22 10.47951 0.00000 0.00000 0.00025 -0.00067 10.47884 Z22 -1.76216 0.00000 0.00000 -0.03065 -0.03009 -1.79225 X23 0.83410 0.00000 0.00000 -0.00068 -0.00436 0.82974 Y23 10.56782 0.00000 0.00000 -0.00707 -0.00826 10.55956 Z23 -3.72159 0.00000 0.00000 -0.03066 -0.02992 -3.75151 X24 2.88530 0.00000 0.00000 -0.00038 -0.00361 2.88169 Y24 11.99169 0.00000 0.00000 0.00200 0.00126 11.99295 Z24 -1.52977 0.00000 0.00000 -0.03678 -0.03677 -1.56654 X25 -0.72900 0.00000 0.00000 0.00108 -0.00158 -0.73058 Y25 10.88623 0.00000 0.00000 0.00505 0.00406 10.89028 Z25 0.02698 0.00000 0.00000 -0.03089 -0.02975 -0.00277 X26 -1.66483 0.00000 0.00000 -0.00065 -0.00363 -1.66846 Y26 12.67711 0.00000 0.00000 0.00268 0.00154 12.67864 Z26 -0.39434 0.00000 0.00000 -0.03718 -0.03596 -0.43030 X27 -0.03206 0.00000 0.00000 0.00210 -0.00003 -0.03210 Y27 11.01639 0.00000 0.00000 0.01304 0.01232 11.02871 Z27 1.97342 0.00000 0.00000 -0.03174 -0.03081 1.94260 X28 -2.65806 0.00000 0.00000 0.00269 0.00023 -2.65783 Y28 8.73358 0.00000 0.00000 0.00286 0.00164 8.73522 Z28 -0.13995 0.00000 0.00000 -0.02165 -0.01975 -0.15970 X29 -4.14584 0.00000 0.00000 0.00322 0.00112 -4.14472 Y29 9.05132 0.00000 0.00000 0.00722 0.00596 9.05729 Z29 1.25543 0.00000 0.00000 -0.02206 -0.01977 1.23566 X30 -3.54120 0.00000 0.00000 0.00150 -0.00148 -3.54268 Y30 8.70464 0.00000 0.00000 -0.00521 -0.00672 8.69792 Z30 -2.01401 0.00000 0.00000 -0.02103 -0.01887 -2.03288 X31 -1.32694 0.00000 0.00000 0.00451 0.00246 -1.32447 Y31 6.22672 0.00000 0.00000 0.00534 0.00432 6.23104 Z31 0.33425 0.00000 0.00000 -0.01314 -0.01136 0.32289 X32 -0.52502 0.00000 0.00000 0.00578 0.00427 -0.52076 Y32 6.28023 0.00000 0.00000 0.01254 0.01180 6.29203 Z32 2.24568 0.00000 0.00000 -0.01383 -0.01228 2.23340 X33 -5.29651 0.00002 0.00000 0.00617 0.00440 -5.29211 Y33 3.99020 0.00000 0.00000 0.00314 0.00167 3.99188 Z33 0.37447 -0.00003 0.00000 0.00250 0.00562 0.38009 X34 -6.18031 0.00000 0.00000 0.00517 0.00319 -6.17712 Y34 5.84500 0.00000 0.00000 0.00263 0.00106 5.84606 Z34 0.41355 0.00000 0.00000 0.00463 0.00782 0.42137 X35 -6.98888 0.00000 0.00000 0.00722 0.00573 -6.98315 Y35 1.90880 -0.00001 0.00000 0.00255 0.00091 1.90970 Z35 0.55588 0.00000 0.00000 0.00885 0.01267 0.56855 X36 -9.59309 0.00000 0.00000 0.00821 0.00672 -9.58637 Y36 2.46778 0.00000 0.00000 0.00221 0.00030 2.46808 Z36 0.75324 0.00000 0.00000 0.02264 0.02713 0.78037 X37 -10.19931 0.00000 0.00000 0.00774 0.00601 -10.19330 Y37 4.42467 -0.00001 0.00000 0.00231 0.00033 4.42500 Z37 0.66994 0.00000 0.00000 0.02764 0.03210 0.70205 X38 -11.30635 0.00000 0.00000 0.00971 0.00852 -11.29783 Y38 0.56128 -0.00001 0.00000 0.00192 -0.00016 0.56112 Z38 1.06004 0.00001 0.00000 0.02996 0.03513 1.09517 X39 -10.43496 0.00000 0.00000 0.01042 0.00956 -10.42540 Y39 -1.94608 0.00000 0.00000 0.00171 -0.00025 -1.94633 Z39 1.22202 0.00000 0.00000 0.02302 0.02820 1.25022 X40 -11.83499 0.00000 0.00000 0.01192 0.01131 -11.82368 Y40 -3.40816 0.00000 0.00000 0.00151 -0.00058 -3.40874 Z40 1.51698 0.00000 0.00000 0.02931 0.03503 1.55200 X41 -7.91992 -0.00001 0.00000 0.00952 0.00868 -7.91124 Y41 -2.61612 0.00000 0.00000 0.00192 0.00022 -2.61590 Z41 1.04136 0.00000 0.00000 0.00888 0.01341 1.05478 X42 -6.11612 0.00000 0.00000 0.00735 0.00617 -6.10996 Y42 -0.63167 0.00000 0.00000 0.00236 0.00083 -0.63084 Z42 0.63886 0.00000 0.00000 0.00153 0.00536 0.64421 X43 0.14622 0.00000 0.00000 -0.00009 -0.00075 0.14547 Y43 0.68539 0.00000 0.00000 0.00018 -0.00041 0.68498 Z43 3.02624 0.00000 0.00000 -0.00901 -0.00708 3.01916 X44 -13.30801 0.00000 0.00000 0.01050 0.00932 -13.29869 Y44 0.95752 0.00000 0.00000 0.00192 -0.00036 0.95716 Z44 1.21172 0.00000 0.00000 0.04102 0.04671 1.25843 X45 10.05088 0.00000 0.00000 0.01773 0.01553 10.06641 Y45 -3.16234 0.00000 0.00000 0.00113 0.00096 -3.16139 Z45 -3.99652 0.00000 0.00000 0.03078 0.03030 -3.96622 X46 4.38111 0.00000 0.00000 -0.00477 -0.00538 4.37573 Y46 2.71931 0.00001 0.00000 -0.00192 -0.00194 2.71737 Z46 3.98514 0.00000 0.00000 0.00658 0.00711 3.99225 X47 2.07617 0.00000 0.00000 -0.01109 -0.01131 2.06486 Y47 2.43803 0.00001 0.00000 0.00427 0.00413 2.44215 Z47 5.26009 0.00000 0.00000 -0.00354 -0.00234 5.25776 X48 4.81766 0.00000 0.00000 0.00223 0.00120 4.81886 Y48 4.58924 0.00000 0.00000 -0.00394 -0.00397 4.58526 Z48 3.26174 0.00000 0.00000 0.00536 0.00558 3.26732 X49 0.98240 0.00000 0.00000 -0.00932 -0.00971 0.97269 Y49 4.16999 0.00001 0.00000 0.00599 0.00573 4.17572 Z49 5.38041 0.00000 0.00000 -0.01228 -0.01094 5.36947 X50 1.69249 -0.00001 0.00000 -0.02405 -0.02346 1.66904 Y50 0.73955 0.00003 0.00000 0.00889 0.00893 0.74848 Z50 7.50526 -0.00003 0.00000 -0.00224 -0.00075 7.50451 X51 2.79575 0.00004 0.00000 -0.02903 -0.02826 2.76749 Y51 -0.99129 -0.00005 0.00000 0.00509 0.00524 -0.98605 Z51 7.40932 0.00000 0.00000 0.00364 0.00499 7.41431 X52 2.25085 0.00002 0.00000 -0.02648 -0.02551 2.22534 Y52 1.77345 0.00003 0.00000 0.00957 0.00984 1.78330 Z52 9.20493 0.00005 0.00000 -0.00166 -0.00043 9.20449 X53 -0.30590 -0.00003 0.00000 -0.02633 -0.02564 -0.33154 Y53 0.26158 0.00000 0.00000 0.01539 0.01522 0.27680 Z53 7.67599 0.00000 0.00000 -0.00863 -0.00652 7.66946 X54 6.25910 0.00000 0.00000 -0.00720 -0.00772 6.25138 Y54 0.82476 0.00000 0.00000 -0.00714 -0.00698 0.81778 Z54 3.55141 0.00000 0.00000 0.01758 0.01777 3.56918 X55 5.70184 0.00000 0.00000 -0.01440 -0.01464 5.68720 Y55 -1.78034 0.00000 0.00000 -0.00558 -0.00549 -1.78583 Z55 3.51217 0.00000 0.00000 0.01511 0.01573 3.52790 X56 8.75130 0.00000 0.00000 -0.00238 -0.00313 8.74818 Y56 1.60602 0.00000 0.00000 -0.01416 -0.01377 1.59224 Z56 3.02287 0.00000 0.00000 0.03027 0.02968 3.05255 X57 7.59330 0.00000 0.00000 -0.01719 -0.01735 7.57595 Y57 -3.52593 0.00000 0.00000 -0.01086 -0.01060 -3.53653 Z57 3.05674 0.00000 0.00000 0.02361 0.02387 3.08061 X58 3.77188 0.00000 0.00000 -0.01733 -0.01743 3.75446 Y58 -2.41531 0.00000 0.00000 -0.00017 -0.00027 -2.41558 Z58 3.74858 0.00000 0.00000 0.00618 0.00740 3.75599 X59 10.64033 0.00000 0.00000 -0.00535 -0.00601 10.63433 Y59 -0.15190 0.00000 0.00000 -0.01952 -0.01896 -0.17086 Z59 2.63482 0.00000 0.00000 0.03965 0.03870 2.67352 X60 9.17984 0.00000 0.00000 0.00357 0.00258 9.18242 Y60 3.60941 0.00000 0.00000 -0.01536 -0.01493 3.59448 Z60 2.96744 0.00000 0.00000 0.03261 0.03169 2.99913 X61 10.06384 0.00000 0.00000 -0.01283 -0.01319 10.05065 Y61 -2.72275 0.00000 0.00000 -0.01783 -0.01733 -2.74008 Z61 2.65255 0.00000 0.00000 0.03599 0.03547 2.68802 X62 7.13844 0.00000 0.00000 -0.02247 -0.02243 7.11601 Y62 -5.52023 0.00000 0.00000 -0.00958 -0.00938 -5.52961 Z62 2.98303 0.00000 0.00000 0.02118 0.02177 3.00480 X63 12.55826 0.00000 0.00000 -0.00170 -0.00252 12.55573 Y63 0.46751 0.00000 0.00000 -0.02489 -0.02415 0.44336 Z63 2.27768 0.00000 0.00000 0.04973 0.04818 2.32585 X64 11.53939 0.00000 0.00000 -0.01505 -0.01535 11.52404 Y64 -4.10064 0.00000 0.00000 -0.02197 -0.02134 -4.12199 Z64 2.30967 0.00000 0.00000 0.04305 0.04225 2.35192 X65 -7.04728 0.00000 0.00000 0.01142 0.01096 -7.03632 Y65 -5.36752 0.00000 0.00000 0.00175 0.00018 -5.36734 Z65 1.29746 0.00000 0.00000 0.00171 0.00627 1.30373 X66 2.11394 0.00000 0.00000 0.00256 0.00123 2.11517 Y66 -6.82125 0.00000 0.00000 0.00654 0.00563 -6.81562 Z66 -2.34259 0.00000 0.00000 -0.02824 -0.02611 -2.36871 X67 -5.20303 0.00000 0.00000 0.02279 0.02299 -5.18004 Y67 -5.59686 0.00000 0.00000 -0.00031 -0.00144 -5.59830 Z67 3.54050 0.00000 0.00000 -0.00771 -0.00364 3.53686 X68 -4.53113 0.00000 0.00000 0.02546 0.02591 -4.50521 Y68 -7.54656 0.00001 0.00000 0.00001 -0.00104 -7.54759 Z68 3.69937 0.00000 0.00000 -0.01425 -0.01018 3.68919 X69 -3.57011 0.00000 0.00000 0.02053 0.02052 -3.54959 Y69 -4.36714 -0.00001 0.00000 0.00152 0.00055 -4.36659 Z69 3.30149 0.00000 0.00000 -0.01343 -0.00995 3.29154 X70 -6.15618 0.00000 0.00000 0.03097 0.03161 -6.12457 Y70 -5.09926 -0.00001 0.00000 -0.00415 -0.00521 -5.10447 Z70 5.30749 -0.00001 0.00000 -0.00213 0.00215 5.30964 X71 -5.75480 0.00000 0.00000 -0.00143 -0.00249 -5.75729 Y71 -6.22054 0.00000 0.00000 0.00417 0.00249 -6.21804 Z71 -1.16196 0.00000 0.00000 -0.00617 -0.00188 -1.16384 X72 -4.11721 0.00000 0.00000 -0.00231 -0.00362 -4.12083 Y72 -5.05222 0.00000 0.00000 0.00316 0.00162 -5.05059 Z72 -1.57663 0.00000 0.00000 -0.01284 -0.00913 -1.58576 X73 -5.12485 0.00001 0.00000 -0.00261 -0.00340 -5.12825 Y73 -8.18303 0.00000 0.00000 0.00319 0.00160 -8.18143 Z73 -0.98569 0.00000 0.00000 -0.01240 -0.00809 -0.99378 X74 -7.07678 0.00000 0.00000 -0.00949 -0.01100 -7.08778 Y74 -6.11087 0.00000 0.00000 0.00786 0.00587 -6.10499 Z74 -2.74946 0.00000 0.00000 0.00071 0.00536 -2.74410 X75 0.89715 0.00000 0.00000 0.00128 0.00070 0.89785 Y75 -6.84096 0.00000 0.00000 -0.00840 -0.00918 -6.85014 Z75 0.30233 0.00000 0.00000 -0.02905 -0.02657 0.27576 X76 2.35788 0.00000 0.00000 0.00025 0.00010 2.35797 Y76 -6.98243 0.00000 0.00000 -0.01883 -0.01930 -7.00173 Z76 1.76116 0.00000 0.00000 -0.02910 -0.02702 1.73414 X77 -0.21926 0.00000 0.00000 0.00339 0.00272 -0.21654 Y77 -5.14856 -0.00001 0.00000 -0.00880 -0.00967 -5.15823 Z77 0.63961 0.00000 0.00000 -0.01984 -0.01722 0.62239 X78 -0.35067 -0.00001 0.00000 -0.00101 -0.00136 -0.35203 Y78 -8.47909 0.00000 0.00000 -0.00780 -0.00871 -8.48779 Z78 0.48789 0.00000 0.00000 -0.03949 -0.03649 0.45140 X79 0.08331 0.00000 0.00000 0.00326 0.00132 0.08462 Y79 -6.66371 0.00000 0.00000 0.02444 0.02309 -6.64063 Z79 -4.42116 0.00000 0.00000 -0.02770 -0.02502 -4.44617 X80 -0.96891 0.00000 0.00000 0.00531 0.00321 -0.96570 Y80 -4.89793 -0.00001 0.00000 0.02482 0.02336 -4.87457 Z80 -4.30786 0.00000 0.00000 -0.01530 -0.01250 -4.32035 X81 0.96545 0.00000 0.00000 0.00324 0.00079 0.96624 Y81 -6.78871 0.00000 0.00000 0.03644 0.03500 -6.75371 Z81 -6.28744 0.00000 0.00000 -0.02855 -0.02610 -6.31355 X82 -1.25191 0.00000 0.00000 0.00133 -0.00038 -1.25229 Y82 -8.23083 0.00000 0.00000 0.02468 0.02320 -8.20763 Z82 -4.23102 0.00000 0.00000 -0.03892 -0.03570 -4.26671 X83 -9.26203 0.00000 0.00000 0.01430 0.01419 -9.24784 Y83 -7.17040 0.00000 0.00000 0.00095 -0.00082 -7.17121 Z83 1.80256 0.00000 0.00000 0.01179 0.01716 1.81971 X84 -10.25986 0.00000 0.00000 0.02350 0.02383 -10.23603 Y84 -6.70651 0.00000 0.00000 -0.00051 -0.00222 -6.70872 Z84 3.55282 -0.00001 0.00000 0.01748 0.02308 3.57591 X85 -10.62648 0.00000 0.00000 0.00606 0.00551 -10.62097 Y85 -7.17706 0.00000 0.00000 0.00196 -0.00012 -7.17718 Z85 0.24943 0.00001 0.00000 0.01897 0.02473 0.27416 X86 -8.52736 0.00000 0.00000 0.01561 0.01577 -8.51159 Y86 -9.09212 0.00001 0.00000 0.00089 -0.00077 -9.09290 Z86 1.99316 0.00000 0.00000 0.00656 0.01192 2.00509 X87 3.51450 0.00000 0.00000 -0.00267 -0.00381 3.51069 Y87 -9.34029 0.00000 0.00000 0.00588 0.00509 -9.33520 Z87 -2.66688 0.00000 0.00000 -0.04566 -0.04367 -2.71055 X88 2.16487 0.00000 0.00000 -0.00685 -0.00776 2.15711 Y88 -10.88741 0.00000 0.00000 0.00714 0.00622 -10.88119 Z88 -2.43705 0.00000 0.00000 -0.06175 -0.05922 -2.49627 X89 4.36053 0.00000 0.00000 0.00130 -0.00035 4.36018 Y89 -9.52933 0.00000 0.00000 0.01991 0.01903 -9.51030 Z89 -4.54311 0.00000 0.00000 -0.04536 -0.04358 -4.58670 X90 4.99795 0.00000 0.00000 -0.00653 -0.00725 4.99071 Y90 -9.58508 0.00000 0.00000 -0.00973 -0.01020 -9.59528 Z90 -1.24739 0.00000 0.00000 -0.04433 -0.04273 -1.29013 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.112713 0.001800 NO RMS Displacement 0.018151 0.001200 NO Predicted change in Energy=-7.051597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.431133 0.493891 -0.087473 2 17 0 1.555308 1.369469 3.536964 3 8 0 -0.330191 -0.883640 0.878630 4 8 0 1.969761 -0.615994 -0.182637 5 7 0 -0.907917 1.696100 0.641201 6 7 0 1.500880 2.079521 -0.087467 7 6 0 -1.600225 -1.085912 1.148407 8 6 0 -2.070050 -2.415444 1.357442 9 6 0 -3.404144 -2.570938 1.688253 10 1 0 -3.793610 -3.568563 1.844083 11 6 0 -4.297788 -1.498860 1.834115 12 6 0 -3.847740 -0.222278 1.636201 13 1 0 -4.512483 0.628245 1.737756 14 6 0 -2.505993 -0.003860 1.271988 15 6 0 -2.049777 1.338126 1.133689 16 1 0 -2.717896 2.110831 1.508173 17 6 0 -0.439803 3.080435 0.861320 18 1 0 0.004119 3.071723 1.865179 19 6 0 -1.479211 4.192829 0.773319 20 1 0 -2.272685 4.054960 1.509826 21 1 0 -1.944802 4.186561 -0.219026 22 6 0 -0.797209 5.541465 1.025691 23 1 0 -0.441672 5.571054 2.062094 24 1 0 -1.530131 6.344271 0.918110 25 6 0 0.379290 5.770894 0.078733 26 1 0 0.876334 6.714239 0.315683 27 1 0 0.007217 5.857173 -0.948822 28 6 0 1.399107 4.629345 0.144954 29 1 0 2.184196 4.808924 -0.593117 30 1 0 1.869718 4.597039 1.134746 31 6 0 0.692637 3.307638 -0.125397 32 1 0 0.264912 3.352720 -1.134884 33 6 0 2.791893 2.122824 -0.175628 34 1 0 3.260372 3.104131 -0.186234 35 6 0 3.686281 1.022170 -0.291374 36 6 0 5.063636 1.318793 -0.403038 37 1 0 5.385125 2.353686 -0.349323 38 6 0 5.968688 0.311689 -0.584495 39 6 0 5.506546 -1.013975 -0.682141 40 1 0 6.245939 -1.785910 -0.853350 41 6 0 4.176286 -1.369330 -0.579997 42 6 0 3.223832 -0.321534 -0.347235 43 8 0 -0.089254 0.391135 -1.587188 44 1 0 7.027331 0.522150 -0.670781 45 1 0 -5.330740 -1.689739 2.095975 46 6 0 -2.328813 1.473432 -2.083160 47 6 0 -1.107593 1.336020 -2.757554 48 1 0 -2.562184 2.457008 -1.686565 49 1 0 -0.529593 2.253953 -2.806496 50 6 0 -0.901172 0.454777 -3.958178 51 1 0 -1.482525 -0.463519 -3.920618 52 1 0 -1.197594 1.013720 -4.850092 53 1 0 0.157221 0.206103 -4.051144 54 6 0 -3.321037 0.465649 -1.869583 55 6 0 -3.022720 -0.912342 -1.865808 56 6 0 -4.641540 0.872235 -1.587884 57 6 0 -4.021828 -1.841504 -1.638406 58 1 0 -2.000319 -1.244228 -1.993149 59 6 0 -5.639359 -0.063033 -1.396684 60 1 0 -4.871043 1.931373 -1.545718 61 6 0 -5.330794 -1.422456 -1.422221 62 1 0 -3.778564 -2.896662 -1.612160 63 1 0 -6.655611 0.259837 -1.206186 64 1 0 -6.110202 -2.155774 -1.251719 65 6 0 3.712681 -2.823472 -0.728955 66 6 0 -1.125564 -3.613426 1.216221 67 6 0 2.727523 -2.930623 -1.909764 68 1 0 2.370013 -3.960984 -2.002500 69 1 0 1.865175 -2.280364 -1.769675 70 1 0 3.225151 -2.657590 -2.845707 71 6 0 3.038885 -3.289940 0.572672 72 1 0 2.173575 -2.674859 0.805785 73 1 0 2.705581 -4.327645 0.470399 74 1 0 3.744968 -3.240779 1.407904 75 6 0 -0.484750 -3.614177 -0.184828 76 1 0 -1.259277 -3.684532 -0.955667 77 1 0 0.104707 -2.716722 -0.358381 78 1 0 0.176252 -4.479666 -0.290270 79 6 0 -0.048396 -3.534869 2.314068 80 1 0 0.507445 -2.599647 2.257929 81 1 0 -0.512569 -3.607069 3.302523 82 1 0 0.658667 -4.362956 2.206967 83 6 0 4.882109 -3.774737 -1.016812 84 1 0 5.402860 -3.518404 -1.944246 85 1 0 5.610695 -3.788324 -0.200791 86 1 0 4.492058 -4.790262 -1.126774 87 6 0 -1.863884 -4.948769 1.382081 88 1 0 -1.148046 -5.765507 1.256676 89 1 0 -2.311056 -5.053847 2.374725 90 1 0 -2.648907 -5.076782 0.630631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0903278 0.0721277 0.0535463 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7004.9060934639 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7004.7928248844 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000497 -0.000927 0.002095 Ang= -0.27 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79629312. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 5139. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2909 2838. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 5139. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2803 864. Error on total polarization charges = 0.02269 SCF Done: E(RwB97XD) = -3383.94054502 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000069057 -0.000002714 0.000054307 2 17 0.000090632 -0.000023281 -0.000036950 3 8 -0.000073693 0.000011396 -0.000033975 4 8 -0.000031365 0.000015264 0.000013702 5 7 0.000052124 0.000000492 -0.000054358 6 7 -0.000035895 0.000017330 0.000079929 7 6 0.000014839 -0.000006037 0.000002560 8 6 0.000009519 0.000002086 -0.000005771 9 6 0.000001326 0.000010237 -0.000000407 10 1 0.000003287 0.000008548 0.000002477 11 6 -0.000011793 -0.000009789 0.000003828 12 6 0.000003556 0.000005308 0.000010472 13 1 -0.000010467 -0.000008240 -0.000004057 14 6 -0.000008908 -0.000000582 0.000004126 15 6 -0.000027956 0.000007777 0.000005334 16 1 -0.000008071 -0.000011804 0.000007663 17 6 -0.000018336 -0.000004926 -0.000000899 18 1 0.000028768 0.000026556 0.000034778 19 6 0.000000475 -0.000009229 -0.000008834 20 1 -0.000025626 0.000004056 0.000015809 21 1 -0.000009292 0.000004275 -0.000030640 22 6 -0.000015457 0.000008325 -0.000002721 23 1 0.000001201 -0.000001351 0.000023134 24 1 -0.000016853 -0.000008986 -0.000002678 25 6 0.000001240 -0.000003194 0.000004015 26 1 0.000000385 -0.000003782 0.000002377 27 1 -0.000007510 -0.000002163 -0.000020079 28 6 -0.000005960 0.000003332 -0.000001268 29 1 0.000013559 -0.000004191 -0.000010115 30 1 0.000005064 0.000001404 0.000020595 31 6 -0.000008930 -0.000007326 0.000016382 32 1 -0.000005870 0.000005086 -0.000015283 33 6 0.000037553 -0.000008833 -0.000053527 34 1 0.000002829 -0.000005939 0.000004568 35 6 -0.000017350 -0.000007753 0.000016240 36 6 0.000028588 -0.000015829 0.000006512 37 1 0.000007862 -0.000015631 0.000001865 38 6 0.000004966 -0.000024680 0.000002609 39 6 0.000019794 0.000002569 -0.000000901 40 1 0.000011197 0.000004589 -0.000002340 41 6 -0.000018244 0.000002816 0.000004735 42 6 0.000011824 0.000010679 -0.000005323 43 8 0.000002428 0.000007154 -0.000007911 44 1 0.000028771 -0.000011083 0.000000051 45 1 -0.000005663 -0.000000164 0.000002385 46 6 -0.000000896 0.000006030 0.000000862 47 6 0.000014202 -0.000001440 -0.000006369 48 1 -0.000002076 -0.000005062 -0.000000223 49 1 0.000006776 -0.000004392 -0.000002095 50 6 -0.000010469 -0.000013801 -0.000002993 51 1 -0.000004980 0.000022463 0.000004833 52 1 -0.000001311 0.000003192 -0.000000420 53 1 0.000040763 0.000009128 -0.000003098 54 6 0.000022287 0.000012757 -0.000008965 55 6 0.000002272 -0.000007449 -0.000005582 56 6 -0.000023843 -0.000005222 -0.000008732 57 6 0.000026227 0.000014476 -0.000006953 58 1 0.000029151 0.000003879 -0.000005770 59 6 0.000002834 0.000001709 -0.000005358 60 1 -0.000001979 -0.000002344 -0.000006232 61 6 -0.000026854 -0.000006124 -0.000003021 62 1 0.000006524 0.000002300 0.000003375 63 1 -0.000023221 -0.000008091 -0.000002546 64 1 -0.000006255 -0.000000575 -0.000000770 65 6 -0.000000827 -0.000010644 0.000000402 66 6 0.000004899 -0.000014206 -0.000003568 67 6 -0.000008267 -0.000005160 -0.000002294 68 1 -0.000013734 0.000028115 -0.000004359 69 1 -0.000024686 -0.000027117 0.000009347 70 1 0.000013200 -0.000011060 -0.000039820 71 6 -0.000021050 -0.000007526 0.000005932 72 1 -0.000006677 0.000001298 -0.000000430 73 1 0.000021088 0.000017402 0.000008503 74 1 0.000020397 -0.000000604 0.000029157 75 6 -0.000009243 -0.000000172 -0.000004921 76 1 0.000005541 0.000012438 0.000007348 77 1 -0.000002553 0.000024976 -0.000006615 78 1 -0.000019717 0.000002128 -0.000005218 79 6 0.000003768 0.000010863 0.000005692 80 1 0.000012141 -0.000049123 -0.000007951 81 1 -0.000001774 -0.000001540 0.000024605 82 1 0.000005344 0.000006679 0.000001462 83 6 -0.000007772 -0.000003891 -0.000005303 84 1 0.000013470 -0.000010865 -0.000035942 85 1 0.000022829 -0.000001408 0.000023048 86 1 -0.000008000 0.000019415 -0.000009706 87 6 0.000003864 0.000003514 0.000007595 88 1 0.000011542 0.000022137 0.000005622 89 1 0.000002852 0.000006015 0.000030181 90 1 -0.000015275 0.000005126 -0.000015123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090632 RMS 0.000017811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 15 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 -0.00001 0.00005 0.00029 0.00037 Eigenvalues --- 0.00043 0.00059 0.00073 0.00080 0.00109 Eigenvalues --- 0.00117 0.00130 0.00147 0.00165 0.00167 Eigenvalues --- 0.00176 0.00192 0.00222 0.00263 0.00275 Eigenvalues --- 0.00292 0.00313 0.00334 0.00348 0.00373 Eigenvalues --- 0.00434 0.00442 0.00486 0.00509 0.00559 Eigenvalues --- 0.00572 0.00586 0.00636 0.00672 0.00776 Eigenvalues --- 0.00803 0.00866 0.00919 0.00976 0.01110 Eigenvalues --- 0.01190 0.01254 0.01280 0.01301 0.01329 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01964 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03296 0.03357 0.03530 0.03629 Eigenvalues --- 0.03723 0.03869 0.04037 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05743 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06977 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07894 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10666 0.10769 Eigenvalues --- 0.10834 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13424 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16954 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19581 0.19928 Eigenvalues --- 0.19949 0.20091 0.20504 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28964 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37391 0.39414 0.40763 0.41312 0.41813 Eigenvalues --- 0.42231 0.42439 0.44042 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49442 0.51547 0.52268 Eigenvalues --- 0.54221 0.59162 0.60360 0.61310 0.62004 Eigenvalues --- 0.62764 0.63273 0.66211 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70730 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74056 0.75687 Eigenvalues --- 0.76301 0.76924 0.77205 0.79050 0.79935 Eigenvalues --- 0.80254 0.80683 0.80887 0.81128 0.81417 Eigenvalues --- 0.81471 0.82445 0.82930 0.83169 0.83820 Eigenvalues --- 0.83901 0.84605 0.85288 0.85645 0.86802 Eigenvalues --- 0.87227 0.87391 0.87455 0.87613 0.88372 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00213 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10476 Eigenvalues --- 1.14954 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29901 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46786 -0.39876 0.39377 -0.32973 Y43 Z46 Z48 Y46 Z4 1 0.24500 -0.10188 0.08845 -0.08678 0.07805 RFO step: Lambda0=2.302278646D-10 Lambda=-2.53656933D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 TrRot= 0.001641 -0.000161 0.000495 -0.477125 -0.000310 0.477031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83108 -0.00007 0.00000 -0.00149 0.00018 -0.83090 Y1 0.91505 0.00000 0.00000 0.00297 0.00291 0.91796 Z1 0.18544 0.00005 0.00000 -0.00097 -0.00084 0.18460 X2 -2.93873 0.00009 0.00000 0.08948 0.09322 -2.84551 Y2 2.65624 -0.00002 0.00000 -0.00469 -0.00554 2.65070 Z2 -6.64745 -0.00004 0.00000 -0.06663 -0.06730 -6.71474 X3 0.61152 -0.00007 0.00000 -0.00232 -0.00037 0.61115 Y3 -1.66521 0.00001 0.00000 0.00358 0.00312 -1.66208 Z3 -1.66943 -0.00003 0.00000 -0.00221 -0.00131 -1.67073 X4 -3.73946 -0.00003 0.00000 -0.00001 0.00143 -3.73804 Y4 -1.18382 0.00002 0.00000 0.00165 0.00189 -1.18193 Z4 0.33186 0.00001 0.00000 0.00015 -0.00021 0.33165 X5 1.70306 0.00005 0.00000 -0.00399 -0.00173 1.70133 Y5 3.20353 0.00000 0.00000 0.00333 0.00285 3.20638 Z5 -1.15676 -0.00005 0.00000 -0.00316 -0.00265 -1.15941 X6 -2.85207 -0.00004 0.00000 -0.00302 -0.00107 -2.85314 Y6 3.91164 0.00002 0.00000 0.00286 0.00300 3.91464 Z6 0.21832 0.00008 0.00000 0.00179 0.00095 0.21927 X7 3.01269 0.00001 0.00000 -0.00113 0.00092 3.01360 Y7 -2.04149 -0.00001 0.00000 0.00378 0.00303 -2.03847 Z7 -2.17825 0.00000 0.00000 0.00120 0.00281 -2.17544 X8 3.90103 0.00001 0.00000 -0.00135 0.00058 3.90160 Y8 -4.54895 0.00000 0.00000 0.00447 0.00357 -4.54538 Z8 -2.60276 -0.00001 0.00000 -0.00295 -0.00073 -2.60349 X9 6.42354 0.00000 0.00000 0.00124 0.00331 6.42685 Y9 -4.83543 0.00001 0.00000 0.00412 0.00290 -4.83252 Z9 -3.22551 0.00000 0.00000 0.00718 0.01013 -3.21538 X10 7.15989 0.00000 0.00000 0.00117 0.00315 7.16304 Y10 -6.71696 0.00001 0.00000 0.00438 0.00305 -6.71391 Z10 -3.54194 0.00000 0.00000 0.00563 0.00905 -3.53290 X11 8.11330 -0.00001 0.00000 0.00390 0.00622 8.11952 Y11 -2.80653 -0.00001 0.00000 0.00332 0.00191 -2.80462 Z11 -3.47155 0.00000 0.00000 0.01958 0.02271 -3.44885 X12 7.26237 0.00000 0.00000 0.00336 0.00580 7.26817 Y12 -0.39887 0.00001 0.00000 0.00305 0.00177 -0.39710 Z12 -3.06923 0.00001 0.00000 0.02005 0.02260 -3.04663 X13 8.51929 -0.00001 0.00000 0.00487 0.00750 8.52680 Y13 1.21042 -0.00001 0.00000 0.00272 0.00130 1.21172 Z13 -3.23787 0.00000 0.00000 0.02793 0.03060 -3.20727 X14 4.72526 -0.00001 0.00000 0.00060 0.00289 4.72816 Y14 0.00571 0.00000 0.00000 0.00319 0.00224 0.00795 Z14 -2.38191 0.00000 0.00000 0.00977 0.01157 -2.37034 X15 3.86297 -0.00003 0.00000 -0.00027 0.00218 3.86515 Y15 2.53838 0.00001 0.00000 0.00353 0.00271 2.54109 Z15 -2.09070 0.00001 0.00000 0.00550 0.00669 -2.08401 X16 5.12749 -0.00001 0.00000 0.00155 0.00433 5.13181 Y16 4.00712 -0.00001 0.00000 0.00315 0.00212 4.00924 Z16 -2.77690 0.00001 0.00000 0.00814 0.00948 -2.76742 X17 0.81992 -0.00002 0.00000 -0.00764 -0.00503 0.81489 Y17 5.82476 0.00000 0.00000 0.00067 0.00021 5.82497 Z17 -1.54186 0.00000 0.00000 -0.01087 -0.01098 -1.55284 X18 -0.01442 0.00003 0.00000 -0.01022 -0.00708 -0.02150 Y18 5.83237 0.00003 0.00000 -0.00825 -0.00890 5.82347 Z18 -3.44094 0.00003 0.00000 -0.00996 -0.01029 -3.45124 X19 2.78409 0.00000 0.00000 -0.00985 -0.00709 2.77700 Y19 7.92421 -0.00001 0.00000 0.00381 0.00319 7.92740 Z19 -1.34439 -0.00001 0.00000 -0.02379 -0.02366 -1.36805 X20 4.28682 -0.00003 0.00000 -0.01337 -0.01025 4.27657 Y20 7.68091 0.00000 0.00000 0.00003 -0.00093 7.67999 Z20 -2.73576 0.00002 0.00000 -0.02690 -0.02632 -2.76208 X21 3.65942 -0.00001 0.00000 -0.00503 -0.00278 3.65664 Y21 7.88856 0.00000 0.00000 0.01232 0.01189 7.90045 Z21 0.53268 -0.00003 0.00000 -0.02584 -0.02546 0.50722 X22 1.49689 -0.00002 0.00000 -0.01421 -0.01108 1.48581 Y22 10.47884 0.00001 0.00000 0.00024 -0.00032 10.47852 Z22 -1.79225 0.00000 0.00000 -0.03162 -0.03221 -1.82446 X23 0.82974 0.00000 0.00000 -0.01891 -0.01524 0.81449 Y23 10.55956 0.00000 0.00000 -0.00915 -0.00993 10.54963 Z23 -3.75151 0.00002 0.00000 -0.03042 -0.03120 -3.78271 X24 2.88169 -0.00002 0.00000 -0.01577 -0.01256 2.86913 Y24 11.99295 -0.00001 0.00000 0.00315 0.00249 11.99544 Z24 -1.56654 0.00000 0.00000 -0.04145 -0.04187 -1.60841 X25 -0.73058 0.00000 0.00000 -0.01052 -0.00785 -0.73843 Y25 10.89028 0.00000 0.00000 0.00485 0.00476 10.89504 Z25 -0.00277 0.00000 0.00000 -0.02831 -0.02956 -0.03234 X26 -1.66846 0.00000 0.00000 -0.01379 -0.01083 -1.67929 Y26 12.67864 0.00000 0.00000 0.00188 0.00181 12.68045 Z26 -0.43030 0.00000 0.00000 -0.03365 -0.03542 -0.46572 X27 -0.03210 -0.00001 0.00000 -0.00626 -0.00411 -0.03620 Y27 11.02871 0.00000 0.00000 0.01389 0.01400 11.04271 Z27 1.94260 -0.00002 0.00000 -0.03050 -0.03158 1.91102 X28 -2.65783 -0.00001 0.00000 -0.00830 -0.00580 -2.66363 Y28 8.73522 0.00000 0.00000 0.00184 0.00190 8.73712 Z28 -0.15970 0.00000 0.00000 -0.01487 -0.01635 -0.17604 X29 -4.14472 0.00001 0.00000 -0.00494 -0.00279 -4.14750 Y29 9.05729 0.00000 0.00000 0.00637 0.00677 9.06406 Z29 1.23566 -0.00001 0.00000 -0.01244 -0.01438 1.22128 X30 -3.54268 0.00001 0.00000 -0.01312 -0.01010 -3.55278 Y30 8.69792 0.00000 0.00000 -0.00689 -0.00701 8.69091 Z30 -2.03288 0.00002 0.00000 -0.01242 -0.01414 -2.04702 X31 -1.32447 -0.00001 0.00000 -0.00460 -0.00246 -1.32693 Y31 6.23104 -0.00001 0.00000 0.00495 0.00496 6.23600 Z31 0.32289 0.00002 0.00000 -0.00831 -0.00906 0.31383 X32 -0.52076 -0.00001 0.00000 -0.00121 0.00041 -0.52034 Y32 6.29203 0.00001 0.00000 0.01221 0.01242 6.30445 Z32 2.23340 -0.00002 0.00000 -0.00996 -0.01050 2.22289 X33 -5.29211 0.00004 0.00000 -0.00214 -0.00024 -5.29235 Y33 3.99188 -0.00001 0.00000 0.00100 0.00139 3.99327 Z33 0.38009 -0.00005 0.00000 0.02304 0.02151 0.40160 X34 -6.17712 0.00000 0.00000 -0.00304 -0.00098 -6.17810 Y34 5.84606 -0.00001 0.00000 0.00039 0.00087 5.84693 Z34 0.42137 0.00000 0.00000 0.03182 0.02978 0.45115 X35 -6.98315 -0.00002 0.00000 0.00057 0.00222 -6.98093 Y35 1.90970 -0.00001 0.00000 -0.00004 0.00054 1.91024 Z35 0.56855 0.00002 0.00000 0.03493 0.03324 0.60179 X36 -9.58637 0.00003 0.00000 0.00208 0.00373 -9.58265 Y36 2.46808 -0.00002 0.00000 -0.00124 -0.00039 2.46769 Z36 0.78037 0.00001 0.00000 0.06026 0.05776 0.83813 X37 -10.19330 0.00001 0.00000 0.00106 0.00291 -10.19039 Y37 4.42500 -0.00002 0.00000 -0.00096 -0.00006 4.42494 Z37 0.70205 0.00000 0.00000 0.07413 0.07120 0.77325 X38 -11.29783 0.00000 0.00000 0.00514 0.00652 -11.29131 Y38 0.56112 -0.00002 0.00000 -0.00276 -0.00170 0.55942 Z38 1.09517 0.00000 0.00000 0.06694 0.06425 1.15942 X39 -10.42540 0.00002 0.00000 0.00657 0.00767 -10.41773 Y39 -1.94633 0.00000 0.00000 -0.00374 -0.00274 -1.94907 Z39 1.25022 0.00000 0.00000 0.04515 0.04306 1.29328 X40 -11.82368 0.00001 0.00000 0.00913 0.01001 -11.81367 Y40 -3.40874 0.00000 0.00000 -0.00541 -0.00423 -3.41298 Z40 1.55200 0.00000 0.00000 0.04878 0.04651 1.59851 X41 -7.91124 -0.00002 0.00000 0.00495 0.00605 -7.90518 Y41 -2.61590 0.00000 0.00000 -0.00278 -0.00204 -2.61794 Z41 1.05478 0.00000 0.00000 0.01956 0.01825 1.07303 X42 -6.10996 0.00001 0.00000 0.00175 0.00315 -6.10681 Y42 -0.63084 0.00001 0.00000 -0.00027 0.00024 -0.63060 Z42 0.64421 -0.00001 0.00000 0.01785 0.01675 0.66096 X43 0.14547 0.00000 0.00000 0.00075 0.00162 0.14709 Y43 0.68498 0.00001 0.00000 0.00365 0.00390 0.68888 Z43 3.01916 -0.00001 0.00000 -0.00207 -0.00163 3.01753 X44 -13.29869 0.00003 0.00000 0.00651 0.00788 -13.29081 Y44 0.95716 -0.00001 0.00000 -0.00358 -0.00230 0.95487 Z44 1.25843 0.00000 0.00000 0.08725 0.08396 1.34238 X45 10.06641 -0.00001 0.00000 0.00603 0.00846 10.07487 Y45 -3.16139 0.00000 0.00000 0.00311 0.00144 -3.15994 Z45 -3.96622 0.00000 0.00000 0.02798 0.03169 -3.93453 X46 4.37573 0.00000 0.00000 0.00094 0.00174 4.37747 Y46 2.71737 0.00001 0.00000 0.00051 0.00051 2.71788 Z46 3.99225 0.00000 0.00000 -0.00085 0.00046 3.99270 X47 2.06486 0.00001 0.00000 -0.00207 -0.00164 2.06322 Y47 2.44215 0.00000 0.00000 0.01079 0.01118 2.45333 Z47 5.25776 -0.00001 0.00000 -0.00425 -0.00353 5.25423 X48 4.81886 0.00000 0.00000 0.00750 0.00867 4.82754 Y48 4.58526 -0.00001 0.00000 -0.00316 -0.00331 4.58196 Z48 3.26732 0.00000 0.00000 -0.00647 -0.00530 3.26203 X49 0.97269 0.00001 0.00000 0.00101 0.00157 0.97426 Y49 4.17572 0.00000 0.00000 0.01334 0.01384 4.18956 Z49 5.36947 0.00000 0.00000 -0.01370 -0.01353 5.35594 X50 1.66904 -0.00001 0.00000 -0.00997 -0.01032 1.65871 Y50 0.74848 -0.00001 0.00000 0.02005 0.02080 0.76928 Z50 7.50451 0.00000 0.00000 0.00133 0.00217 7.50668 X51 2.76749 0.00000 0.00000 -0.01014 -0.01063 2.75686 Y51 -0.98605 0.00002 0.00000 0.01911 0.01974 -0.96630 Z51 7.41431 0.00000 0.00000 0.01138 0.01277 7.42709 X52 2.22534 0.00000 0.00000 -0.01482 -0.01554 2.20980 Y52 1.78330 0.00000 0.00000 0.02672 0.02766 1.81096 Z52 9.20449 0.00000 0.00000 -0.00092 -0.00008 9.20441 X53 -0.33154 0.00004 0.00000 -0.01084 -0.01128 -0.34281 Y53 0.27680 0.00001 0.00000 0.02164 0.02260 0.29939 Z53 7.66946 0.00000 0.00000 -0.00318 -0.00282 7.66664 X54 6.25138 0.00002 0.00000 -0.00429 -0.00356 6.24782 Y54 0.81778 0.00001 0.00000 -0.00694 -0.00718 0.81060 Z54 3.56918 -0.00001 0.00000 0.00867 0.01076 3.57995 X55 5.68720 0.00000 0.00000 -0.01347 -0.01297 5.67423 Y55 -1.78583 -0.00001 0.00000 -0.00507 -0.00526 -1.79109 Z55 3.52790 -0.00001 0.00000 0.01328 0.01559 3.54348 X56 8.74818 -0.00002 0.00000 -0.00033 0.00062 8.74879 Y56 1.59224 -0.00001 0.00000 -0.01698 -0.01752 1.57472 Z56 3.05255 -0.00001 0.00000 0.01317 0.01585 3.06840 X57 7.57595 0.00003 0.00000 -0.01869 -0.01823 7.55772 Y57 -3.53653 0.00001 0.00000 -0.01269 -0.01312 -3.54965 Z57 3.08061 -0.00001 0.00000 0.02113 0.02420 3.10482 X58 3.75446 0.00003 0.00000 -0.01614 -0.01576 3.73870 Y58 -2.41558 0.00000 0.00000 0.00223 0.00225 -2.41333 Z58 3.75599 -0.00001 0.00000 0.01062 0.01249 3.76848 X59 10.63433 0.00000 0.00000 -0.00559 -0.00471 10.62962 Y59 -0.17086 0.00000 0.00000 -0.02455 -0.02532 -0.19618 Z59 2.67352 -0.00001 0.00000 0.02193 0.02537 2.69890 X60 9.18242 0.00000 0.00000 0.00683 0.00798 9.19040 Y60 3.59448 0.00000 0.00000 -0.01863 -0.01923 3.57525 Z60 2.99913 -0.00001 0.00000 0.00973 0.01224 3.01137 X61 10.05065 -0.00003 0.00000 -0.01484 -0.01420 10.03645 Y61 -2.74008 -0.00001 0.00000 -0.02235 -0.02307 -2.76315 Z61 2.68802 0.00000 0.00000 0.02563 0.02928 2.71730 X62 7.11601 0.00001 0.00000 -0.02545 -0.02517 7.09084 Y62 -5.52961 0.00000 0.00000 -0.01125 -0.01164 -5.54125 Z62 3.00480 0.00000 0.00000 0.02456 0.02779 3.03259 X63 12.55573 -0.00002 0.00000 -0.00250 -0.00147 12.55427 Y63 0.44336 -0.00001 0.00000 -0.03219 -0.03320 0.41016 Z63 2.32585 0.00000 0.00000 0.02563 0.02952 2.35538 X64 11.52404 -0.00001 0.00000 -0.01894 -0.01835 11.50569 Y64 -4.12199 0.00000 0.00000 -0.02838 -0.02928 -4.15127 Z64 2.35192 0.00000 0.00000 0.03233 0.03658 2.38850 X65 -7.03632 0.00000 0.00000 0.00717 0.00795 -7.02837 Y65 -5.36734 -0.00001 0.00000 -0.00433 -0.00365 -5.37098 Z65 1.30373 0.00000 0.00000 -0.00463 -0.00530 1.29843 X66 2.11517 0.00000 0.00000 -0.00370 -0.00204 2.11313 Y66 -6.81562 -0.00001 0.00000 0.00490 0.00420 -6.81142 Z66 -2.36871 0.00000 0.00000 -0.01615 -0.01411 -2.38281 X67 -5.18004 -0.00001 0.00000 0.01747 0.01762 -5.16242 Y67 -5.59830 -0.00001 0.00000 -0.01897 -0.01815 -5.61645 Z67 3.53686 0.00000 0.00000 -0.01468 -0.01481 3.52205 X68 -4.50521 -0.00001 0.00000 0.02354 0.02346 -4.48175 Y68 -7.54759 0.00003 0.00000 -0.01850 -0.01772 -7.56532 Z68 3.68919 0.00000 0.00000 -0.03433 -0.03400 3.65519 X69 -3.54959 -0.00002 0.00000 0.01318 0.01351 -3.53608 Y69 -4.36659 -0.00003 0.00000 -0.01264 -0.01200 -4.37859 Z69 3.29154 0.00001 0.00000 -0.01102 -0.01088 3.28066 X70 -6.12457 0.00001 0.00000 0.02366 0.02336 -6.10121 Y70 -5.10447 -0.00001 0.00000 -0.03656 -0.03539 -5.13986 Z70 5.30964 -0.00004 0.00000 -0.00641 -0.00686 5.30278 X71 -5.75729 -0.00002 0.00000 -0.00459 -0.00320 -5.76049 Y71 -6.21804 -0.00001 0.00000 0.01313 0.01335 -6.20470 Z71 -1.16384 0.00001 0.00000 -0.01705 -0.01725 -1.18109 X72 -4.12083 -0.00001 0.00000 -0.00593 -0.00432 -4.12515 Y72 -5.05059 0.00000 0.00000 0.01507 0.01507 -5.03552 Z72 -1.58576 0.00000 0.00000 -0.01664 -0.01656 -1.60232 X73 -5.12825 0.00002 0.00000 -0.00483 -0.00368 -5.13193 Y73 -8.18143 0.00002 0.00000 0.01152 0.01169 -8.16974 Z73 -0.99378 0.00001 0.00000 -0.03419 -0.03394 -1.02772 X74 -7.08778 0.00002 0.00000 -0.01223 -0.01040 -7.09819 Y74 -6.10499 0.00000 0.00000 0.02519 0.02531 -6.07969 Z74 -2.74410 0.00003 0.00000 -0.00985 -0.01045 -2.75454 X75 0.89785 -0.00001 0.00000 -0.00952 -0.00859 0.88926 Y75 -6.85014 0.00000 0.00000 -0.00347 -0.00367 -6.85381 Z75 0.27576 0.00000 0.00000 -0.01908 -0.01737 0.25839 X76 2.35797 0.00001 0.00000 -0.01289 -0.01238 2.34559 Y76 -7.00173 0.00001 0.00000 -0.00785 -0.00799 -7.00972 Z76 1.73414 0.00001 0.00000 -0.01607 -0.01393 1.72021 X77 -0.21654 0.00000 0.00000 -0.00941 -0.00842 -0.22496 Y77 -5.15823 0.00002 0.00000 -0.00390 -0.00395 -5.16218 Z77 0.62239 -0.00001 0.00000 -0.01688 -0.01571 0.60668 X78 -0.35203 -0.00002 0.00000 -0.01068 -0.00996 -0.36198 Y78 -8.48779 0.00000 0.00000 -0.00350 -0.00357 -8.49136 Z78 0.45140 -0.00001 0.00000 -0.02697 -0.02537 0.42603 X79 0.08462 0.00000 0.00000 0.00093 0.00318 0.08780 Y79 -6.64063 0.00001 0.00000 0.01399 0.01319 -6.62744 Z79 -4.44617 0.00001 0.00000 -0.01998 -0.01851 -4.46469 X80 -0.96570 0.00001 0.00000 0.00094 0.00332 -0.96238 Y80 -4.87457 -0.00005 0.00000 0.01357 0.01288 -4.86169 Z80 -4.32035 -0.00001 0.00000 -0.01543 -0.01451 -4.33486 X81 0.96624 0.00000 0.00000 0.00493 0.00768 0.97392 Y81 -6.75371 0.00000 0.00000 0.02120 0.02005 -6.73366 Z81 -6.31355 0.00002 0.00000 -0.01854 -0.01682 -6.33037 X82 -1.25229 0.00001 0.00000 0.00006 0.00211 -1.25018 Y82 -8.20763 0.00001 0.00000 0.01360 0.01294 -8.19468 Z82 -4.26671 0.00000 0.00000 -0.02919 -0.02787 -4.29459 X83 -9.24784 -0.00001 0.00000 0.01045 0.01092 -9.23692 Y83 -7.17121 0.00000 0.00000 -0.00897 -0.00800 -7.17922 Z83 1.81971 -0.00001 0.00000 -0.00722 -0.00825 1.81147 X84 -10.23603 0.00001 0.00000 0.01979 0.01981 -10.21622 Y84 -6.70872 -0.00001 0.00000 -0.02374 -0.02243 -6.73116 Z84 3.57591 -0.00004 0.00000 0.00196 0.00061 3.57651 X85 -10.62097 0.00002 0.00000 0.00211 0.00300 -10.61796 Y85 -7.17718 0.00000 0.00000 0.00335 0.00422 -7.17296 Z85 0.27416 0.00002 0.00000 0.00007 -0.00134 0.27282 X86 -8.51159 -0.00001 0.00000 0.01215 0.01240 -8.49920 Y86 -9.09290 0.00002 0.00000 -0.01027 -0.00935 -9.10225 Z86 2.00509 -0.00001 0.00000 -0.02680 -0.02735 1.97774 X87 3.51069 0.00000 0.00000 -0.00500 -0.00349 3.50720 Y87 -9.33520 0.00000 0.00000 0.00516 0.00428 -9.33091 Z87 -2.71055 0.00001 0.00000 -0.02296 -0.02017 -2.73072 X88 2.15711 0.00001 0.00000 -0.00728 -0.00597 2.15114 Y88 -10.88119 0.00002 0.00000 0.00541 0.00468 -10.87650 Z88 -2.49627 0.00001 0.00000 -0.03497 -0.03233 -2.52861 X89 4.36018 0.00000 0.00000 0.00150 0.00352 4.36370 Y89 -9.51030 0.00001 0.00000 0.01348 0.01225 -9.49805 Z89 -4.58670 0.00003 0.00000 -0.02085 -0.01781 -4.60451 X90 4.99071 -0.00002 0.00000 -0.01016 -0.00906 4.98165 Y90 -9.59528 0.00001 0.00000 -0.00295 -0.00376 -9.59905 Z90 -1.29013 -0.00002 0.00000 -0.01904 -0.01581 -1.30594 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.093217 0.001800 NO RMS Displacement 0.018189 0.001200 NO Predicted change in Energy=-9.306245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.433744 0.494975 -0.087022 2 17 0 1.503594 1.369217 3.573307 3 8 0 -0.330297 -0.880435 0.879820 4 8 0 1.970730 -0.617140 -0.178554 5 7 0 -0.904265 1.699436 0.638853 6 7 0 1.505777 2.079566 -0.088206 7 6 0 -1.601667 -1.081088 1.145566 8 6 0 -2.073020 -2.409604 1.357396 9 6 0 -3.409270 -2.563598 1.680440 10 1 0 -3.799930 -3.560553 1.837468 11 6 0 -4.303603 -1.490870 1.816791 12 6 0 -3.851698 -0.215077 1.618052 13 1 0 -4.516638 0.636056 1.713186 14 6 0 -2.507581 0.001687 1.261630 15 6 0 -2.049380 1.343242 1.124958 16 1 0 -2.718465 2.116814 1.495870 17 6 0 -0.433353 3.082122 0.862376 18 1 0 0.009977 3.069420 1.866561 19 6 0 -1.470376 4.196968 0.777958 20 1 0 -2.263539 4.058654 1.514704 21 1 0 -1.936598 4.194504 -0.214142 22 6 0 -0.785295 5.543317 1.034244 23 1 0 -0.429253 5.568783 2.070602 24 1 0 -1.516428 6.348160 0.929553 25 6 0 0.391298 5.773036 0.087579 26 1 0 0.890490 6.714575 0.327230 27 1 0 0.019045 5.863268 -0.939577 28 6 0 1.408738 4.629100 0.149938 29 1 0 2.193644 4.809523 -0.588070 30 1 0 1.879947 4.592870 1.139327 31 6 0 0.699597 3.309436 -0.123735 32 1 0 0.272079 3.357606 -1.133179 33 6 0 2.796529 2.120707 -0.185170 34 1 0 3.266418 3.101294 -0.200629 35 6 0 3.688673 1.018612 -0.304238 36 6 0 5.065708 1.313343 -0.426978 37 1 0 5.388596 2.348228 -0.381155 38 6 0 5.968546 0.304429 -0.609087 39 6 0 5.504605 -1.021561 -0.694605 40 1 0 6.242247 -1.795239 -0.865435 41 6 0 4.174680 -1.375206 -0.581083 42 6 0 3.224457 -0.324943 -0.350432 43 8 0 -0.085021 0.391357 -1.587041 44 1 0 7.026819 0.513499 -0.704316 45 1 0 -5.338368 -1.680548 2.072423 46 6 0 -2.322709 1.473527 -2.089233 47 6 0 -1.098718 1.339627 -2.759250 48 1 0 -2.559398 2.455799 -1.691255 49 1 0 -0.521390 2.258257 -2.803095 50 6 0 -0.886610 0.461759 -3.961368 51 1 0 -1.468809 -0.456387 -3.929221 52 1 0 -1.178216 1.023481 -4.853256 53 1 0 0.172188 0.212807 -4.049609 54 6 0 -3.313525 0.463024 -1.881521 55 6 0 -3.011647 -0.914228 -1.878039 56 6 0 -4.636291 0.865881 -1.605284 57 6 0 -4.009305 -1.846185 -1.655719 58 1 0 -1.987894 -1.243367 -2.001577 59 6 0 -5.632577 -0.072195 -1.419635 60 1 0 -4.868677 1.924385 -1.562946 61 6 0 -5.320338 -1.430756 -1.444983 62 1 0 -3.763498 -2.900758 -1.629618 63 1 0 -6.650534 0.247817 -1.233478 64 1 0 -6.098593 -2.166303 -1.278744 65 6 0 3.708837 -2.830050 -0.716504 66 6 0 -1.128140 -3.608477 1.226349 67 6 0 2.720406 -2.945425 -1.893860 68 1 0 2.358909 -3.975424 -1.975719 69 1 0 1.860672 -2.290831 -1.758077 70 1 0 3.216816 -2.683169 -2.833631 71 6 0 3.038324 -3.285254 0.591017 72 1 0 2.173852 -2.668075 0.821555 73 1 0 2.704382 -4.323723 0.498335 74 1 0 3.746886 -3.229386 1.423824 75 6 0 -0.481542 -3.615864 -0.171960 76 1 0 -1.252859 -3.688675 -0.945836 77 1 0 0.109032 -2.719373 -0.346554 78 1 0 0.179472 -4.482155 -0.270967 79 6 0 -0.055467 -3.524893 2.328268 80 1 0 0.501350 -2.590449 2.269737 81 1 0 -0.523729 -3.591710 3.315189 82 1 0 0.651491 -4.354021 2.228347 83 6 0 4.876193 -3.785199 -0.999674 84 1 0 5.394022 -3.538160 -1.931336 85 1 0 5.607604 -3.791985 -0.186015 86 1 0 4.484508 -4.801292 -1.098889 87 6 0 -1.867333 -4.942846 1.395893 88 1 0 -1.150809 -5.760339 1.279154 89 1 0 -2.319961 -5.041965 2.386727 90 1 0 -2.648298 -5.075250 0.640948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0900910 0.0721090 0.0536044 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7003.3257245623 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7003.2125258097 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000458 0.001215 0.000403 Ang= 0.16 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79413075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.87D-14 for 5134. Iteration 1 A*A^-1 deviation from orthogonality is 4.89D-15 for 5139 4832. Iteration 1 A^-1*A deviation from unit magnitude is 1.87D-14 for 5134. Iteration 1 A^-1*A deviation from orthogonality is 5.82D-15 for 5121 3058. Error on total polarization charges = 0.02271 SCF Done: E(RwB97XD) = -3383.94054235 A.U. after 16 cycles NFock= 16 Conv=0.92D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000010522 0.000021978 -0.000044532 2 17 -0.000010452 0.000062528 0.000104962 3 8 0.000081386 -0.000008359 -0.000011978 4 8 -0.000139971 0.000053731 0.000035309 5 7 0.000041682 -0.000018954 -0.000000346 6 7 -0.000129671 -0.000019221 -0.000056145 7 6 -0.000002218 0.000010703 0.000001944 8 6 0.000029514 -0.000016791 -0.000017211 9 6 -0.000008768 0.000025478 0.000010974 10 1 0.000006043 0.000006912 0.000000582 11 6 -0.000023261 -0.000035851 0.000001102 12 6 -0.000019101 0.000014200 0.000008261 13 1 -0.000028402 -0.000020217 -0.000008813 14 6 -0.000008698 -0.000009843 -0.000002763 15 6 -0.000051443 0.000022144 0.000010664 16 1 -0.000009595 -0.000008922 0.000005087 17 6 0.000015085 -0.000002327 -0.000016938 18 1 0.000003603 -0.000018163 0.000028139 19 6 -0.000000202 -0.000016682 0.000007711 20 1 -0.000013867 -0.000001000 0.000013510 21 1 -0.000003169 0.000001184 -0.000027163 22 6 -0.000002439 0.000002590 -0.000006393 23 1 0.000005084 -0.000000018 0.000032099 24 1 -0.000020945 -0.000023998 0.000000402 25 6 -0.000012401 -0.000009641 0.000010507 26 1 -0.000003826 -0.000011896 0.000008810 27 1 -0.000009373 -0.000004916 -0.000023362 28 6 -0.000008434 0.000011317 -0.000008161 29 1 0.000006559 -0.000006851 -0.000008234 30 1 0.000010037 0.000002393 0.000027765 31 6 -0.000010417 -0.000000789 0.000003633 32 1 -0.000018169 0.000004455 -0.000023501 33 6 0.000099099 -0.000001612 -0.000028211 34 1 0.000017325 -0.000008409 0.000002783 35 6 -0.000045636 -0.000004972 -0.000004276 36 6 0.000093100 -0.000007730 -0.000009689 37 1 0.000034001 -0.000042534 -0.000007054 38 6 0.000006153 -0.000065362 0.000002735 39 6 0.000106845 0.000002346 -0.000012927 40 1 0.000012084 -0.000008555 -0.000004811 41 6 -0.000110780 0.000008152 0.000016223 42 6 0.000035622 0.000012557 -0.000011947 43 8 -0.000016900 0.000003482 0.000004484 44 1 0.000111837 -0.000037084 -0.000012831 45 1 -0.000030255 -0.000002037 0.000002937 46 6 0.000004919 0.000007585 -0.000001184 47 6 0.000026187 0.000005746 0.000000350 48 1 0.000000390 -0.000009982 0.000002208 49 1 0.000017896 -0.000019241 0.000001421 50 6 0.000007053 -0.000043705 0.000033474 51 1 -0.000056472 0.000091034 0.000007542 52 1 -0.000015934 -0.000035938 -0.000060334 53 1 0.000082712 0.000009945 0.000003682 54 6 0.000019679 0.000013273 -0.000003594 55 6 0.000017428 -0.000001537 -0.000000992 56 6 -0.000009721 -0.000012423 -0.000007394 57 6 0.000022160 0.000026136 -0.000005816 58 1 0.000042045 0.000006474 -0.000003129 59 6 -0.000009055 0.000017004 -0.000004789 60 1 -0.000000434 -0.000003309 -0.000007483 61 6 -0.000024643 -0.000006759 -0.000004165 62 1 0.000000819 0.000002974 -0.000002306 63 1 -0.000024580 -0.000002796 -0.000005065 64 1 -0.000014566 0.000010929 -0.000002626 65 6 0.000007539 0.000003986 -0.000009018 66 6 0.000010559 -0.000010763 -0.000000771 67 6 -0.000032420 -0.000031396 0.000023823 68 1 -0.000051925 0.000093587 -0.000003676 69 1 -0.000020791 -0.000008569 0.000015445 70 1 0.000040114 -0.000023441 -0.000095018 71 6 -0.000061832 -0.000027574 0.000020940 72 1 0.000001457 -0.000001883 0.000000098 73 1 -0.000004005 0.000064808 0.000012089 74 1 0.000048007 -0.000008509 0.000070248 75 6 -0.000010283 -0.000008868 -0.000008710 76 1 -0.000007986 -0.000007023 -0.000012165 77 1 0.000000139 0.000033115 -0.000007041 78 1 0.000003511 0.000021159 -0.000003697 79 6 0.000000221 -0.000009274 0.000012998 80 1 0.000000441 -0.000029725 0.000000498 81 1 -0.000004243 -0.000006493 0.000033208 82 1 0.000019341 0.000021826 0.000004575 83 6 -0.000044430 -0.000038439 0.000010755 84 1 0.000037618 -0.000025738 -0.000080123 85 1 0.000041926 -0.000007074 0.000052439 86 1 -0.000038246 0.000067670 -0.000009796 87 6 0.000011290 -0.000020427 0.000008116 88 1 0.000036298 0.000048824 0.000006589 89 1 -0.000008045 -0.000002981 0.000053044 90 1 -0.000026282 0.000004375 -0.000027987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139971 RMS 0.000031884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 16 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 -0.00004 0.00008 0.00029 0.00035 Eigenvalues --- 0.00039 0.00058 0.00073 0.00080 0.00109 Eigenvalues --- 0.00117 0.00130 0.00147 0.00164 0.00167 Eigenvalues --- 0.00176 0.00192 0.00222 0.00263 0.00275 Eigenvalues --- 0.00292 0.00313 0.00334 0.00348 0.00372 Eigenvalues --- 0.00434 0.00442 0.00487 0.00509 0.00559 Eigenvalues --- 0.00572 0.00586 0.00636 0.00672 0.00776 Eigenvalues --- 0.00803 0.00866 0.00919 0.00976 0.01110 Eigenvalues --- 0.01190 0.01253 0.01280 0.01301 0.01329 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01965 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03297 0.03357 0.03530 0.03629 Eigenvalues --- 0.03723 0.03869 0.04037 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05743 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06773 0.06819 0.06977 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07894 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10666 0.10769 Eigenvalues --- 0.10834 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13424 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16954 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19581 0.19928 Eigenvalues --- 0.19949 0.20091 0.20504 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28964 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32800 0.36530 Eigenvalues --- 0.37391 0.39415 0.40762 0.41312 0.41815 Eigenvalues --- 0.42231 0.42440 0.44040 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49442 0.51546 0.52269 Eigenvalues --- 0.54222 0.59163 0.60360 0.61311 0.62006 Eigenvalues --- 0.62764 0.63273 0.66210 0.67153 0.67476 Eigenvalues --- 0.67608 0.68128 0.68376 0.70730 0.70935 Eigenvalues --- 0.70996 0.72042 0.72577 0.74056 0.75687 Eigenvalues --- 0.76301 0.76924 0.77206 0.79050 0.79935 Eigenvalues --- 0.80254 0.80686 0.80886 0.81128 0.81417 Eigenvalues --- 0.81471 0.82446 0.82930 0.83170 0.83818 Eigenvalues --- 0.83902 0.84605 0.85288 0.85644 0.86802 Eigenvalues --- 0.87228 0.87392 0.87455 0.87613 0.88372 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00213 1.01058 1.01387 1.07642 Eigenvalues --- 1.07782 1.08255 1.08682 1.09072 1.10476 Eigenvalues --- 1.14953 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29333 1.29902 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46786 -0.39875 0.39377 -0.32974 Y43 Z46 Z48 Y46 Z4 1 0.24499 -0.10188 0.08846 -0.08679 0.07805 RFO step: Lambda0=6.051247003D-11 Lambda=-4.21728619D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.060 TrRot= 0.001667 0.001220 -0.002694 0.407880 -0.000485 -0.408030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83090 -0.00001 0.00000 -0.00366 -0.00194 -0.83284 Y1 0.91796 0.00002 0.00000 -0.00221 -0.00090 0.91706 Z1 0.18460 -0.00004 0.00000 0.00798 0.00509 0.18969 X2 -2.84551 -0.00001 0.00000 0.12168 0.12678 -2.71873 Y2 2.65070 0.00006 0.00000 0.07637 0.07931 2.73001 Z2 -6.71474 0.00010 0.00000 -0.08263 -0.08601 -6.80075 X3 0.61115 0.00008 0.00000 -0.00569 -0.00354 0.60761 Y3 -1.66208 -0.00001 0.00000 -0.00139 0.00006 -1.66203 Z3 -1.67073 -0.00001 0.00000 0.00663 0.00388 -1.66685 X4 -3.73804 -0.00014 0.00000 -0.00338 -0.00204 -3.74008 Y4 -1.18193 0.00005 0.00000 -0.00331 -0.00160 -1.18353 Z4 0.33165 0.00004 0.00000 0.00693 0.00234 0.33399 X5 1.70133 0.00004 0.00000 -0.00391 -0.00125 1.70007 Y5 3.20638 -0.00002 0.00000 -0.00056 0.00063 3.20701 Z5 -1.15941 0.00000 0.00000 0.00698 0.00566 -1.15375 X6 -2.85314 -0.00013 0.00000 -0.00807 -0.00591 -2.85905 Y6 3.91464 -0.00002 0.00000 -0.00518 -0.00357 3.91107 Z6 0.21927 -0.00006 0.00000 -0.00722 -0.01044 0.20883 X7 3.01360 0.00000 0.00000 -0.00701 -0.00468 3.00892 Y7 -2.03847 0.00001 0.00000 -0.00092 0.00027 -2.03820 Z7 -2.17544 0.00000 0.00000 -0.00046 -0.00221 -2.17765 X8 3.90160 0.00003 0.00000 -0.00706 -0.00492 3.89669 Y8 -4.54538 -0.00002 0.00000 -0.00100 0.00014 -4.54524 Z8 -2.60349 -0.00002 0.00000 0.00072 -0.00111 -2.60460 X9 6.42685 -0.00001 0.00000 -0.00979 -0.00742 6.41943 Y9 -4.83252 0.00003 0.00000 0.00007 0.00095 -4.83157 Z9 -3.21538 0.00001 0.00000 -0.01094 -0.01170 -3.22708 X10 7.16304 0.00001 0.00000 -0.00984 -0.00761 7.15543 Y10 -6.71391 0.00001 0.00000 0.00011 0.00094 -6.71297 Z10 -3.53290 0.00000 0.00000 -0.01131 -0.01211 -3.54501 X11 8.11952 -0.00002 0.00000 -0.01261 -0.00982 8.10970 Y11 -2.80462 -0.00004 0.00000 0.00106 0.00173 -2.80290 Z11 -3.44885 0.00000 0.00000 -0.02214 -0.02176 -3.47061 X12 7.26817 -0.00002 0.00000 -0.01226 -0.00929 7.25888 Y12 -0.39710 0.00001 0.00000 0.00102 0.00174 -0.39536 Z12 -3.04663 0.00001 0.00000 -0.02078 -0.02032 -3.06695 X13 8.52680 -0.00003 0.00000 -0.01401 -0.01073 8.51607 Y13 1.21172 -0.00002 0.00000 0.00164 0.00221 1.21393 Z13 -3.20727 -0.00001 0.00000 -0.02805 -0.02672 -3.23400 X14 4.72816 -0.00001 0.00000 -0.00934 -0.00661 4.72154 Y14 0.00795 -0.00001 0.00000 0.00002 0.00099 0.00894 Z14 -2.37034 0.00000 0.00000 -0.00959 -0.01018 -2.38052 X15 3.86515 -0.00005 0.00000 -0.00867 -0.00569 3.85945 Y15 2.54109 0.00002 0.00000 -0.00041 0.00063 2.54172 Z15 -2.08401 0.00001 0.00000 -0.00411 -0.00460 -2.08860 X16 5.13181 -0.00001 0.00000 -0.01179 -0.00829 5.12353 Y16 4.00924 -0.00001 0.00000 0.00022 0.00120 4.01044 Z16 -2.76742 0.00001 0.00000 -0.00864 -0.00828 -2.77570 X17 0.81489 0.00002 0.00000 -0.00028 0.00295 0.81784 Y17 5.82497 0.00000 0.00000 0.00193 0.00333 5.82830 Z17 -1.55284 -0.00002 0.00000 0.01442 0.01321 -1.53964 X18 -0.02150 0.00000 0.00000 0.01182 0.01589 -0.00561 Y18 5.82347 -0.00002 0.00000 0.01169 0.01357 5.83704 Z18 -3.45124 0.00003 0.00000 0.00914 0.00757 -3.44367 X19 2.77700 0.00000 0.00000 -0.00048 0.00297 2.77997 Y19 7.92740 -0.00002 0.00000 0.00015 0.00120 7.92861 Z19 -1.36805 0.00001 0.00000 0.03736 0.03742 -1.33063 X20 4.27657 -0.00001 0.00000 0.01066 0.01469 4.29126 Y20 7.67999 0.00000 0.00000 0.00494 0.00604 7.68603 Z20 -2.76208 0.00001 0.00000 0.04861 0.04931 -2.71277 X21 3.65664 0.00000 0.00000 -0.01550 -0.01290 3.64374 Y21 7.90045 0.00000 0.00000 -0.00681 -0.00624 7.89421 Z21 0.50722 -0.00003 0.00000 0.04410 0.04455 0.55176 X22 1.48581 0.00000 0.00000 0.00332 0.00735 1.49316 Y22 10.47852 0.00000 0.00000 0.00216 0.00350 10.48202 Z22 -1.82446 -0.00001 0.00000 0.03755 0.03754 -1.78692 X23 0.81449 0.00001 0.00000 0.01721 0.02213 0.83663 Y23 10.54963 0.00000 0.00000 0.00957 0.01138 10.56101 Z23 -3.78271 0.00003 0.00000 0.03316 0.03286 -3.74985 X24 2.86913 -0.00002 0.00000 0.00193 0.00609 2.87523 Y24 11.99544 -0.00002 0.00000 0.00108 0.00217 11.99761 Z24 -1.60841 0.00000 0.00000 0.05310 0.05399 -1.55442 X25 -0.73843 -0.00001 0.00000 -0.00921 -0.00590 -0.74433 Y25 10.89504 -0.00001 0.00000 -0.00387 -0.00254 10.89250 Z25 -0.03234 0.00001 0.00000 0.02356 0.02263 -0.00971 X26 -1.67929 0.00000 0.00000 -0.00648 -0.00271 -1.68200 Y26 12.68045 -0.00001 0.00000 -0.00259 -0.00103 12.67942 Z26 -0.46572 0.00001 0.00000 0.02288 0.02187 -0.44385 X27 -0.03620 -0.00001 0.00000 -0.02250 -0.02004 -0.05624 Y27 11.04271 0.00000 0.00000 -0.00998 -0.00913 11.03359 Z27 1.91102 -0.00002 0.00000 0.02876 0.02816 1.93918 X28 -2.66363 -0.00001 0.00000 -0.00802 -0.00496 -2.66859 Y28 8.73712 0.00001 0.00000 -0.00359 -0.00193 8.73519 Z28 -0.17604 -0.00001 0.00000 0.00413 0.00193 -0.17412 X29 -4.14750 0.00001 0.00000 -0.01684 -0.01435 -4.16186 Y29 9.06406 -0.00001 0.00000 -0.00843 -0.00682 9.05724 Z29 1.22128 -0.00001 0.00000 -0.00411 -0.00691 1.21437 X30 -3.55278 0.00001 0.00000 0.00384 0.00772 -3.54506 Y30 8.69091 0.00000 0.00000 0.00236 0.00451 8.69542 Z30 -2.04702 0.00003 0.00000 -0.00157 -0.00417 -2.05119 X31 -1.32693 -0.00001 0.00000 -0.00985 -0.00739 -1.33432 Y31 6.23600 0.00000 0.00000 -0.00450 -0.00314 6.23285 Z31 0.31383 0.00000 0.00000 0.00439 0.00230 0.31613 X32 -0.52034 -0.00002 0.00000 -0.02016 -0.01854 -0.53889 Y32 6.30445 0.00000 0.00000 -0.00929 -0.00842 6.29602 Z32 2.22289 -0.00002 0.00000 0.00892 0.00720 2.23009 X33 -5.29235 0.00010 0.00000 -0.00936 -0.00727 -5.29961 Y33 3.99327 0.00000 0.00000 -0.00632 -0.00438 3.98889 Z33 0.40160 -0.00003 0.00000 -0.02092 -0.02521 0.37639 X34 -6.17810 0.00002 0.00000 -0.01037 -0.00801 -6.18611 Y34 5.84693 -0.00001 0.00000 -0.00660 -0.00453 5.84240 Z34 0.45115 0.00000 0.00000 -0.03012 -0.03444 0.41671 X35 -6.98093 -0.00005 0.00000 -0.00852 -0.00683 -6.98775 Y35 1.91024 0.00000 0.00000 -0.00685 -0.00469 1.90555 Z35 0.60179 0.00000 0.00000 -0.02334 -0.02878 0.57300 X36 -9.58265 0.00009 0.00000 -0.01044 -0.00876 -9.59141 Y36 2.46769 -0.00001 0.00000 -0.00902 -0.00651 2.46118 Z36 0.83813 -0.00001 0.00000 -0.04017 -0.04666 0.79147 X37 -10.19039 0.00003 0.00000 -0.01268 -0.01067 -10.20106 Y37 4.42494 -0.00004 0.00000 -0.01029 -0.00768 4.41726 Z37 0.77325 -0.00001 0.00000 -0.05423 -0.06062 0.71262 X38 -11.29131 0.00001 0.00000 -0.00931 -0.00805 -11.29937 Y38 0.55942 -0.00007 0.00000 -0.00967 -0.00697 0.55245 Z38 1.15942 0.00000 0.00000 -0.03820 -0.04582 1.11360 X39 -10.41773 0.00011 0.00000 -0.00634 -0.00554 -10.42326 Y39 -1.94907 0.00000 0.00000 -0.00746 -0.00492 -1.95399 Z39 1.29328 -0.00001 0.00000 -0.01766 -0.02537 1.26791 X40 -11.81367 0.00001 0.00000 -0.00581 -0.00536 -11.81903 Y40 -3.41298 -0.00001 0.00000 -0.00755 -0.00486 -3.41784 Z40 1.59851 0.00000 0.00000 -0.01542 -0.02403 1.57448 X41 -7.90518 -0.00011 0.00000 -0.00441 -0.00361 -7.90880 Y41 -2.61794 0.00001 0.00000 -0.00520 -0.00300 -2.62094 Z41 1.07303 0.00002 0.00000 -0.00046 -0.00718 1.06584 X42 -6.10681 0.00004 0.00000 -0.00535 -0.00407 -6.11088 Y42 -0.63060 0.00001 0.00000 -0.00525 -0.00324 -0.63384 Z42 0.66096 -0.00001 0.00000 -0.00510 -0.01063 0.65033 X43 0.14709 -0.00002 0.00000 -0.00493 -0.00450 0.14259 Y43 0.68888 0.00000 0.00000 0.00445 0.00506 0.69394 Z43 3.01753 0.00000 0.00000 0.00886 0.00636 3.02390 X44 -13.29081 0.00011 0.00000 -0.01078 -0.00955 -13.30036 Y44 0.95487 -0.00004 0.00000 -0.01171 -0.00874 0.94613 Z44 1.34238 -0.00001 0.00000 -0.05128 -0.05971 1.28267 X45 10.07487 -0.00003 0.00000 -0.01475 -0.01180 10.06307 Y45 -3.15994 0.00000 0.00000 0.00183 0.00230 -3.15764 Z45 -3.93453 0.00000 0.00000 -0.03113 -0.02996 -3.96449 X46 4.37747 0.00000 0.00000 0.00374 0.00403 4.38150 Y46 2.71788 0.00001 0.00000 -0.00122 -0.00142 2.71645 Z46 3.99270 0.00000 0.00000 -0.00329 -0.00352 3.98919 X47 2.06322 0.00003 0.00000 0.00752 0.00721 2.07043 Y47 2.45333 0.00001 0.00000 -0.00151 -0.00161 2.45172 Z47 5.25423 0.00000 0.00000 0.00366 0.00235 5.25658 X48 4.82754 0.00000 0.00000 0.00278 0.00368 4.83122 Y48 4.58196 -0.00001 0.00000 -0.00016 -0.00029 4.58167 Z48 3.26203 0.00000 0.00000 -0.00100 -0.00066 3.26136 X49 0.97426 0.00002 0.00000 0.00979 0.00970 0.98396 Y49 4.18956 -0.00002 0.00000 -0.00042 -0.00038 4.18919 Z49 5.35594 0.00000 0.00000 0.01003 0.00858 5.36451 X50 1.65871 0.00001 0.00000 0.01365 0.01209 1.67080 Y50 0.76928 -0.00004 0.00000 -0.00454 -0.00502 0.76426 Z50 7.50668 0.00003 0.00000 0.00249 0.00069 7.50737 X51 2.75686 -0.00006 0.00000 0.00966 0.00788 2.76475 Y51 -0.96630 0.00009 0.00000 -0.00674 -0.00736 -0.97366 Z51 7.42709 0.00001 0.00000 -0.00515 -0.00680 7.42029 X52 2.20980 -0.00002 0.00000 0.02309 0.02093 2.23073 Y52 1.81096 -0.00004 0.00000 -0.00865 -0.00954 1.80142 Z52 9.20441 -0.00006 0.00000 0.00193 0.00058 9.20499 X53 -0.34281 0.00008 0.00000 0.01335 0.01165 -0.33116 Y53 0.29939 0.00001 0.00000 -0.00071 -0.00092 0.29847 Z53 7.66664 0.00000 0.00000 0.01023 0.00745 7.67409 X54 6.24782 0.00002 0.00000 0.00217 0.00237 6.25019 Y54 0.81060 0.00001 0.00000 -0.00068 -0.00109 0.80952 Z54 3.57995 0.00000 0.00000 -0.01191 -0.01167 3.56828 X55 5.67423 0.00002 0.00000 0.00278 0.00261 5.67683 Y55 -1.79109 0.00000 0.00000 -0.00079 -0.00111 -1.79220 Z55 3.54348 0.00000 0.00000 -0.01227 -0.01278 3.53071 X56 8.74879 -0.00001 0.00000 0.00022 0.00077 8.74956 Y56 1.57472 -0.00001 0.00000 0.00044 -0.00024 1.57448 Z56 3.06840 -0.00001 0.00000 -0.02019 -0.01868 3.04972 X57 7.55772 0.00002 0.00000 0.00194 0.00170 7.55941 Y57 -3.54965 0.00003 0.00000 0.00010 -0.00041 -3.55006 Z57 3.10482 -0.00001 0.00000 -0.01965 -0.01966 3.08515 X58 3.73870 0.00004 0.00000 0.00363 0.00326 3.74195 Y58 -2.41333 0.00001 0.00000 -0.00145 -0.00152 -2.41485 Z58 3.76848 0.00000 0.00000 -0.00652 -0.00801 3.76047 X59 10.62962 -0.00001 0.00000 -0.00061 -0.00016 10.62946 Y59 -0.19618 0.00002 0.00000 0.00138 0.00049 -0.19569 Z59 2.69890 0.00000 0.00000 -0.02835 -0.02636 2.67254 X60 9.19040 0.00000 0.00000 -0.00060 0.00027 9.19067 Y60 3.57525 0.00000 0.00000 0.00064 -0.00010 3.57515 Z60 3.01137 -0.00001 0.00000 -0.02021 -0.01812 2.99325 X61 10.03645 -0.00002 0.00000 0.00028 0.00034 10.03678 Y61 -2.76315 -0.00001 0.00000 0.00112 0.00032 -2.76283 Z61 2.71730 0.00000 0.00000 -0.02787 -0.02663 2.69067 X62 7.09084 0.00000 0.00000 0.00251 0.00201 7.09285 Y62 -5.54125 0.00000 0.00000 -0.00003 -0.00046 -5.54171 Z62 3.03259 0.00000 0.00000 -0.01948 -0.02008 3.01251 X63 12.55427 -0.00002 0.00000 -0.00209 -0.00139 12.55288 Y63 0.41016 0.00000 0.00000 0.00224 0.00113 0.41130 Z63 2.35538 -0.00001 0.00000 -0.03504 -0.03207 2.32331 X64 11.50569 -0.00001 0.00000 -0.00048 -0.00049 11.50521 Y64 -4.15127 0.00001 0.00000 0.00179 0.00083 -4.15044 Z64 2.38850 0.00000 0.00000 -0.03406 -0.03244 2.35606 X65 -7.02837 0.00001 0.00000 -0.00188 -0.00161 -7.02998 Y65 -5.37098 0.00000 0.00000 -0.00243 -0.00040 -5.37138 Z65 1.29843 -0.00001 0.00000 0.02095 0.01409 1.31252 X66 2.11313 0.00001 0.00000 -0.00403 -0.00234 2.11079 Y66 -6.81142 -0.00001 0.00000 -0.00220 -0.00084 -6.81226 Z66 -2.38281 0.00000 0.00000 0.01251 0.00944 -2.37337 X67 -5.16242 -0.00003 0.00000 -0.00565 -0.00640 -5.16882 Y67 -5.61645 -0.00003 0.00000 0.01453 0.01585 -5.60060 Z67 3.52205 0.00002 0.00000 0.02593 0.01985 3.54191 X68 -4.48175 -0.00005 0.00000 -0.00615 -0.00726 -4.48901 Y68 -7.56532 0.00009 0.00000 0.01559 0.01677 -7.54855 Z68 3.65519 0.00000 0.00000 0.04168 0.03553 3.69072 X69 -3.53608 -0.00002 0.00000 -0.00512 -0.00557 -3.54165 Y69 -4.37859 -0.00001 0.00000 0.01263 0.01375 -4.36485 Z69 3.28066 0.00002 0.00000 0.01945 0.01434 3.29500 X70 -6.10121 0.00004 0.00000 -0.00859 -0.01006 -6.11127 Y70 -5.13986 -0.00002 0.00000 0.02779 0.02890 -5.11095 Z70 5.30278 -0.00010 0.00000 0.02070 0.01430 5.31708 X71 -5.76049 -0.00006 0.00000 0.00395 0.00520 -5.75530 Y71 -6.20470 -0.00003 0.00000 -0.01731 -0.01500 -6.21970 Z71 -1.18109 0.00002 0.00000 0.02923 0.02278 -1.15831 X72 -4.12515 0.00000 0.00000 0.00183 0.00344 -4.12172 Y72 -5.03552 0.00000 0.00000 -0.01627 -0.01412 -5.04964 Z72 -1.60232 0.00000 0.00000 0.02379 0.01829 -1.58404 X73 -5.13193 0.00000 0.00000 0.00857 0.00945 -5.12248 Y73 -8.16974 0.00006 0.00000 -0.01451 -0.01233 -8.18207 Z73 -1.02772 0.00001 0.00000 0.04430 0.03775 -0.98997 X74 -7.09819 0.00005 0.00000 0.00640 0.00837 -7.08982 Y74 -6.07969 -0.00001 0.00000 -0.03173 -0.02892 -6.10861 Z74 -2.75454 0.00007 0.00000 0.02613 0.01910 -2.73544 X75 0.88926 -0.00001 0.00000 0.00359 0.00411 0.89337 Y75 -6.85381 -0.00001 0.00000 0.00259 0.00362 -6.85019 Z75 0.25839 -0.00001 0.00000 0.01622 0.01260 0.27099 X76 2.34559 -0.00001 0.00000 0.00786 0.00770 2.35329 Y76 -7.00972 -0.00001 0.00000 0.00630 0.00683 -7.00289 Z76 1.72021 -0.00001 0.00000 0.01230 0.00931 1.72952 X77 -0.22496 0.00000 0.00000 0.00293 0.00354 -0.22142 Y77 -5.16218 0.00003 0.00000 0.00204 0.00317 -5.15901 Z77 0.60668 -0.00001 0.00000 0.01662 0.01284 0.61951 X78 -0.36198 0.00000 0.00000 0.00553 0.00572 -0.35626 Y78 -8.49136 0.00002 0.00000 0.00185 0.00304 -8.48832 Z78 0.42603 0.00000 0.00000 0.02310 0.01861 0.44465 X79 0.08780 0.00000 0.00000 -0.00983 -0.00718 0.08062 Y79 -6.62744 -0.00001 0.00000 -0.00954 -0.00747 -6.63491 Z79 -4.46469 0.00001 0.00000 0.01756 0.01362 -4.45107 X80 -0.96238 0.00000 0.00000 -0.01071 -0.00785 -0.97024 Y80 -4.86169 -0.00003 0.00000 -0.00985 -0.00766 -4.86935 Z80 -4.33486 0.00000 0.00000 0.01556 0.01149 -4.32337 X81 0.97392 0.00000 0.00000 -0.01465 -0.01119 0.96273 Y81 -6.73366 -0.00001 0.00000 -0.01388 -0.01159 -6.74525 Z81 -6.33037 0.00003 0.00000 0.01552 0.01195 -6.31841 X82 -1.25018 0.00002 0.00000 -0.00815 -0.00582 -1.25600 Y82 -8.19468 0.00002 0.00000 -0.01007 -0.00784 -8.20252 Z82 -4.29459 0.00000 0.00000 0.02533 0.02050 -4.27409 X83 -9.23692 -0.00004 0.00000 -0.00105 -0.00128 -9.23820 Y83 -7.17922 -0.00004 0.00000 -0.00118 0.00108 -7.17814 Z83 1.81147 0.00001 0.00000 0.02915 0.02096 1.83243 X84 -10.21622 0.00004 0.00000 -0.00608 -0.00702 -10.22323 Y84 -6.73116 -0.00003 0.00000 0.01129 0.01336 -6.71780 Z84 3.57651 -0.00008 0.00000 0.02310 0.01456 3.59107 X85 -10.61796 0.00004 0.00000 0.00285 0.00331 -10.61466 Y85 -7.17296 -0.00001 0.00000 -0.01477 -0.01201 -7.18497 Z85 0.27282 0.00005 0.00000 0.02569 0.01689 0.28971 X86 -8.49920 -0.00004 0.00000 0.00073 0.00013 -8.49907 Y86 -9.10225 0.00007 0.00000 0.00110 0.00320 -9.09904 Z86 1.97774 -0.00001 0.00000 0.04571 0.03748 2.01522 X87 3.50720 0.00001 0.00000 -0.00224 -0.00077 3.50643 Y87 -9.33091 -0.00002 0.00000 -0.00170 -0.00048 -9.33139 Z87 -2.73072 0.00001 0.00000 0.01535 0.01242 -2.71830 X88 2.15114 0.00004 0.00000 0.00038 0.00153 2.15267 Y88 -10.87650 0.00005 0.00000 -0.00264 -0.00126 -10.87777 Z88 -2.52861 0.00001 0.00000 0.02526 0.02143 -2.50718 X89 4.36370 -0.00001 0.00000 -0.00893 -0.00664 4.35706 Y89 -9.49805 0.00000 0.00000 -0.00686 -0.00541 -9.50345 Z89 -4.60451 0.00005 0.00000 0.01279 0.01021 -4.59430 X90 4.98165 -0.00003 0.00000 0.00323 0.00403 4.98568 Y90 -9.59905 0.00000 0.00000 0.00470 0.00542 -9.59362 Z90 -1.30594 -0.00003 0.00000 0.01088 0.00856 -1.29738 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.126779 0.001800 NO RMS Displacement 0.018044 0.001200 NO Predicted change in Energy=-3.762702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.436099 0.493673 -0.093139 2 17 0 1.430973 1.420470 3.615172 3 8 0 -0.325486 -0.880646 0.876457 4 8 0 1.975612 -0.615766 -0.178612 5 7 0 -0.905800 1.697755 0.627895 6 7 0 1.506869 2.079042 -0.088291 7 6 0 -1.596181 -1.083305 1.144177 8 6 0 -2.064879 -2.412396 1.357824 9 6 0 -3.399914 -2.568108 1.685032 10 1 0 -3.788573 -3.565536 1.844025 11 6 0 -4.295431 -1.496609 1.823060 12 6 0 -3.846245 -0.220304 1.621253 13 1 0 -4.512357 0.629850 1.716941 14 6 0 -2.503522 -0.001851 1.260776 15 6 0 -2.048466 1.340197 1.118699 16 1 0 -2.718317 2.113475 1.488899 17 6 0 -0.440340 3.083406 0.844912 18 1 0 -0.005198 3.079319 1.852746 19 6 0 -1.479614 4.194845 0.743731 20 1 0 -2.279672 4.059138 1.473455 21 1 0 -1.936087 4.185233 -0.252788 22 6 0 -0.800051 5.544440 0.997812 23 1 0 -0.453290 5.577163 2.037095 24 1 0 -1.532075 6.346862 0.881591 25 6 0 0.384339 5.771235 0.060073 26 1 0 0.879525 6.715167 0.298653 27 1 0 0.020769 5.854882 -0.970740 28 6 0 1.403613 4.629827 0.137368 29 1 0 2.194098 4.807609 -0.595338 30 1 0 1.866844 4.600224 1.130722 31 6 0 0.698924 3.307401 -0.134451 32 1 0 0.278573 3.349600 -1.147185 33 6 0 2.798376 2.122204 -0.175802 34 1 0 3.266598 3.103621 -0.187980 35 6 0 3.692779 1.021553 -0.289264 36 6 0 5.070371 1.317875 -0.401374 37 1 0 5.392009 2.352862 -0.350096 38 6 0 5.975215 0.310228 -0.580413 39 6 0 5.512872 -1.015756 -0.674338 40 1 0 6.252291 -1.788215 -0.843121 41 6 0 4.182535 -1.370858 -0.571415 42 6 0 3.230022 -0.322233 -0.342613 43 8 0 -0.079067 0.388697 -1.594255 44 1 0 7.033956 0.520324 -0.667351 45 1 0 -5.329096 -1.687633 2.082071 46 6 0 -2.322880 1.461486 -2.096730 47 6 0 -1.099385 1.328585 -2.767901 48 1 0 -2.562001 2.444772 -1.702818 49 1 0 -0.525262 2.249017 -2.816354 50 6 0 -0.886376 0.446617 -3.966862 51 1 0 -1.464446 -0.473960 -3.929452 52 1 0 -1.182646 1.003289 -4.860388 53 1 0 0.173298 0.201912 -4.056669 54 6 0 -3.310953 0.449500 -1.883728 55 6 0 -3.006290 -0.927112 -1.876109 56 6 0 -4.634097 0.850594 -1.606473 57 6 0 -4.001792 -1.860339 -1.649358 58 1 0 -1.982018 -1.254555 -2.000045 59 6 0 -5.628153 -0.088817 -1.415959 60 1 0 -4.868518 1.908773 -1.567158 61 6 0 -5.313268 -1.446860 -1.437642 62 1 0 -3.753951 -2.914353 -1.620299 63 1 0 -6.646389 0.229770 -1.228875 64 1 0 -6.089754 -2.183433 -1.267696 65 6 0 3.718903 -2.825517 -0.715386 66 6 0 -1.118647 -3.610027 1.225193 67 6 0 2.734837 -2.937044 -1.896773 68 1 0 2.376095 -3.967426 -1.985059 69 1 0 1.873098 -2.285106 -1.760733 70 1 0 3.233885 -2.668994 -2.833469 71 6 0 3.044002 -3.286848 0.587599 72 1 0 2.178843 -2.670535 0.817947 73 1 0 2.710140 -4.324750 0.488926 74 1 0 3.749646 -3.234961 1.423106 75 6 0 -0.473560 -3.616857 -0.173878 76 1 0 -1.245580 -3.691385 -0.946863 77 1 0 0.115647 -2.719751 -0.349850 78 1 0 0.188569 -4.482247 -0.273203 79 6 0 -0.045074 -3.525142 2.326118 80 1 0 0.510198 -2.589764 2.267329 81 1 0 -0.512401 -3.592889 3.313422 82 1 0 0.663055 -4.353155 2.225399 83 6 0 4.888490 -3.778014 -0.998433 84 1 0 5.410078 -3.525532 -1.926513 85 1 0 5.616391 -3.788341 -0.181687 86 1 0 4.498351 -4.793955 -1.104587 87 6 0 -1.856069 -4.945368 1.395214 88 1 0 -1.138868 -5.761973 1.276534 89 1 0 -2.306710 -5.045803 2.386812 90 1 0 -2.638276 -5.078047 0.641595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0898921 0.0720752 0.0536094 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7001.0996287281 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7000.9864579914 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001403 0.001257 -0.001257 Ang= 0.26 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79413075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 5131. Iteration 1 A*A^-1 deviation from orthogonality is 4.93D-15 for 2828 513. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 5131. Iteration 1 A^-1*A deviation from orthogonality is 4.57D-15 for 2828 513. Error on total polarization charges = 0.02277 SCF Done: E(RwB97XD) = -3383.94053153 A.U. after 18 cycles NFock= 18 Conv=0.85D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000021967 -0.000020892 -0.000054531 2 17 -0.000036271 0.000084285 0.000165620 3 8 0.000117649 -0.000044619 0.000017413 4 8 -0.000108645 0.000045203 0.000024849 5 7 0.000009680 -0.000011714 -0.000040224 6 7 -0.000130163 -0.000009550 -0.000022655 7 6 -0.000002245 0.000005650 -0.000001110 8 6 0.000023150 -0.000009779 -0.000014408 9 6 -0.000001525 0.000023471 0.000007628 10 1 0.000006951 0.000011311 0.000000342 11 6 -0.000021254 -0.000031063 0.000003724 12 6 -0.000009728 0.000009026 0.000010754 13 1 -0.000027372 -0.000020558 -0.000009545 14 6 -0.000011517 -0.000013158 -0.000001794 15 6 -0.000039844 0.000011738 0.000018817 16 1 -0.000007345 -0.000007838 0.000004074 17 6 0.000009568 0.000001895 -0.000014116 18 1 0.000006815 -0.000026778 -0.000004061 19 6 0.000000465 -0.000003199 0.000008444 20 1 -0.000015255 0.000003047 0.000010791 21 1 -0.000004895 0.000001650 -0.000024313 22 6 -0.000007731 0.000000224 -0.000007631 23 1 0.000003164 -0.000001321 0.000027016 24 1 -0.000013163 -0.000011656 -0.000002852 25 6 -0.000003029 -0.000002019 0.000005266 26 1 0.000003282 -0.000014929 0.000005339 27 1 -0.000008479 -0.000003185 -0.000024319 28 6 -0.000010815 -0.000001862 -0.000006002 29 1 0.000010423 -0.000007402 -0.000009256 30 1 0.000008451 -0.000000402 0.000024074 31 6 -0.000010163 0.000001314 -0.000001552 32 1 -0.000010926 0.000004287 -0.000019156 33 6 0.000094324 0.000013745 -0.000062611 34 1 0.000009918 -0.000007224 0.000002430 35 6 -0.000042300 -0.000006045 -0.000002368 36 6 0.000056434 -0.000022180 -0.000003608 37 1 0.000022230 -0.000030796 -0.000003026 38 6 0.000015939 -0.000028844 0.000002313 39 6 0.000080889 -0.000005578 -0.000006851 40 1 0.000022112 0.000004653 -0.000004003 41 6 -0.000074289 0.000014633 0.000014173 42 6 0.000018942 -0.000003873 -0.000005684 43 8 -0.000012873 0.000006204 0.000010634 44 1 0.000088177 -0.000024879 -0.000007159 45 1 -0.000022008 -0.000002014 0.000002951 46 6 0.000007306 0.000004618 -0.000002218 47 6 0.000023373 0.000007075 -0.000009105 48 1 -0.000003067 -0.000011547 0.000001302 49 1 0.000019241 -0.000021583 0.000001125 50 6 0.000003743 -0.000056870 0.000040204 51 1 -0.000066734 0.000107326 0.000011294 52 1 -0.000019930 -0.000039575 -0.000063367 53 1 0.000096089 0.000012016 0.000002137 54 6 0.000014693 0.000015101 -0.000004469 55 6 0.000018237 -0.000004025 -0.000001345 56 6 -0.000008923 -0.000013266 -0.000007511 57 6 0.000018407 0.000028807 -0.000004909 58 1 0.000042538 0.000003281 -0.000005043 59 6 -0.000010554 0.000015657 -0.000000028 60 1 -0.000001217 -0.000007669 -0.000005170 61 6 -0.000024804 -0.000002154 -0.000005178 62 1 -0.000001290 0.000006081 0.000001657 63 1 -0.000025464 -0.000003734 -0.000001664 64 1 -0.000016450 0.000012819 0.000000496 65 6 0.000006387 -0.000007577 -0.000002155 66 6 0.000010721 -0.000022362 -0.000003870 67 6 -0.000025049 -0.000015154 0.000010031 68 1 -0.000036602 0.000065031 -0.000006324 69 1 -0.000029384 -0.000018310 0.000013460 70 1 0.000033284 -0.000017700 -0.000075992 71 6 -0.000050434 -0.000013264 0.000013123 72 1 -0.000007036 -0.000000907 0.000003108 73 1 0.000004580 0.000040111 0.000008983 74 1 0.000042453 -0.000005513 0.000061426 75 6 -0.000013124 -0.000014250 -0.000007349 76 1 -0.000004224 -0.000000440 -0.000013018 77 1 -0.000000139 0.000060457 -0.000014216 78 1 0.000001716 0.000017275 -0.000003450 79 6 0.000003676 0.000001848 0.000011561 80 1 0.000005708 -0.000054505 -0.000003198 81 1 -0.000006430 -0.000002922 0.000038893 82 1 0.000015699 0.000020620 0.000002661 83 6 -0.000028344 -0.000016952 0.000000324 84 1 0.000033324 -0.000019878 -0.000066012 85 1 0.000042352 -0.000005044 0.000048861 86 1 -0.000024639 0.000044396 -0.000009895 87 6 0.000009320 -0.000010007 0.000004627 88 1 0.000030863 0.000046310 0.000004226 89 1 -0.000007547 0.000001743 0.000054496 90 1 -0.000027089 0.000005658 -0.000032327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165620 RMS 0.000030407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 17 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 6 7 8 10 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 -0.00006 0.00007 0.00029 0.00037 Eigenvalues --- 0.00044 0.00057 0.00072 0.00080 0.00107 Eigenvalues --- 0.00117 0.00130 0.00148 0.00164 0.00167 Eigenvalues --- 0.00176 0.00193 0.00222 0.00263 0.00275 Eigenvalues --- 0.00292 0.00313 0.00334 0.00348 0.00373 Eigenvalues --- 0.00434 0.00443 0.00488 0.00509 0.00559 Eigenvalues --- 0.00572 0.00586 0.00636 0.00672 0.00776 Eigenvalues --- 0.00803 0.00866 0.00919 0.00976 0.01110 Eigenvalues --- 0.01190 0.01253 0.01280 0.01301 0.01329 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01964 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03297 0.03357 0.03530 0.03629 Eigenvalues --- 0.03723 0.03869 0.04037 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05743 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06773 0.06819 0.06977 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10667 0.10769 Eigenvalues --- 0.10834 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13424 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19581 0.19928 Eigenvalues --- 0.19949 0.20091 0.20504 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24532 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28964 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37392 0.39415 0.40764 0.41311 0.41815 Eigenvalues --- 0.42231 0.42439 0.44042 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49442 0.51547 0.52269 Eigenvalues --- 0.54222 0.59162 0.60363 0.61310 0.62005 Eigenvalues --- 0.62764 0.63274 0.66211 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70731 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74057 0.75687 Eigenvalues --- 0.76301 0.76924 0.77206 0.79050 0.79935 Eigenvalues --- 0.80254 0.80686 0.80887 0.81128 0.81416 Eigenvalues --- 0.81471 0.82445 0.82930 0.83170 0.83819 Eigenvalues --- 0.83902 0.84605 0.85288 0.85645 0.86803 Eigenvalues --- 0.87227 0.87392 0.87456 0.87613 0.88372 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07782 1.08255 1.08681 1.09072 1.10476 Eigenvalues --- 1.14954 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29333 1.29901 1.35354 1.36658 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46789 -0.39875 0.39375 -0.32973 Y43 Z46 Z48 Y46 Z4 1 0.24500 -0.10186 0.08848 -0.08678 0.07802 RFO step: Lambda0=2.211426875D-11 Lambda=-6.15195600D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.043 TrRot= -0.000555 -0.000074 0.000345 -1.617335 0.000111 1.617333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83284 -0.00002 0.00000 0.00194 0.00138 -0.83145 Y1 0.91706 -0.00002 0.00000 0.00461 0.00452 0.92158 Z1 0.18969 -0.00005 0.00000 -0.00878 -0.00834 0.18135 X2 -2.71873 -0.00004 0.00000 -0.03878 -0.03929 -2.75803 Y2 2.73001 0.00008 0.00000 0.00757 0.00826 2.73826 Z2 -6.80075 0.00017 0.00000 0.03475 0.03539 -6.76536 X3 0.60761 0.00012 0.00000 0.00690 0.00635 0.61396 Y3 -1.66203 -0.00004 0.00000 0.00601 0.00612 -1.65591 Z3 -1.66685 0.00002 0.00000 -0.00597 -0.00581 -1.67266 X4 -3.74008 -0.00011 0.00000 0.00503 0.00447 -3.73561 Y4 -1.18353 0.00005 0.00000 0.00072 0.00062 -1.18291 Z4 0.33399 0.00002 0.00000 -0.01012 -0.00992 0.32407 X5 1.70007 0.00001 0.00000 0.00440 0.00386 1.70393 Y5 3.20701 -0.00001 0.00000 0.00486 0.00491 3.21192 Z5 -1.15375 -0.00004 0.00000 -0.00085 -0.00014 -1.15390 X6 -2.85905 -0.00013 0.00000 -0.00112 -0.00167 -2.86071 Y6 3.91107 -0.00001 0.00000 0.00195 0.00187 3.91294 Z6 0.20883 -0.00002 0.00000 -0.01536 -0.01460 0.19423 X7 3.00892 0.00000 0.00000 0.00707 0.00653 3.01545 Y7 -2.03820 0.00001 0.00000 0.00659 0.00675 -2.03144 Z7 -2.17765 0.00000 0.00000 -0.00484 -0.00470 -2.18235 X8 3.89669 0.00002 0.00000 0.00483 0.00427 3.90096 Y8 -4.54524 -0.00001 0.00000 0.00752 0.00773 -4.53752 Z8 -2.60460 -0.00001 0.00000 -0.01481 -0.01495 -2.61955 X9 6.41943 0.00000 0.00000 0.00646 0.00591 6.42534 Y9 -4.83157 0.00002 0.00000 0.00727 0.00754 -4.82403 Z9 -3.22708 0.00001 0.00000 -0.00806 -0.00822 -3.23530 X10 7.15543 0.00001 0.00000 0.00527 0.00472 7.16015 Y10 -6.71297 0.00001 0.00000 0.00792 0.00822 -6.70475 Z10 -3.54501 0.00000 0.00000 -0.01474 -0.01510 -3.56011 X11 8.10970 -0.00002 0.00000 0.00978 0.00923 8.11893 Y11 -2.80290 -0.00003 0.00000 0.00651 0.00680 -2.79610 Z11 -3.47061 0.00000 0.00000 0.00704 0.00712 -3.46349 X12 7.25888 -0.00001 0.00000 0.01111 0.01057 7.26945 Y12 -0.39536 0.00001 0.00000 0.00586 0.00610 -0.38926 Z12 -3.06695 0.00001 0.00000 0.01393 0.01427 -3.05268 X13 8.51607 -0.00003 0.00000 0.01334 0.01281 8.52888 Y13 1.21393 -0.00002 0.00000 0.00522 0.00548 1.21941 Z13 -3.23400 -0.00001 0.00000 0.02389 0.02442 -3.20958 X14 4.72154 -0.00001 0.00000 0.00915 0.00861 4.73015 Y14 0.00894 -0.00001 0.00000 0.00589 0.00607 0.01501 Z14 -2.38052 0.00000 0.00000 0.00694 0.00731 -2.37321 X15 3.85945 -0.00004 0.00000 0.00893 0.00839 3.86784 Y15 2.54172 0.00001 0.00000 0.00572 0.00586 2.54759 Z15 -2.08860 0.00002 0.00000 0.00863 0.00928 -2.07933 X16 5.12353 -0.00001 0.00000 0.01215 0.01162 5.13515 Y16 4.01044 -0.00001 0.00000 0.00634 0.00656 4.01699 Z16 -2.77570 0.00000 0.00000 0.01583 0.01664 -2.75905 X17 0.81784 0.00001 0.00000 0.00475 0.00422 0.82206 Y17 5.82830 0.00000 0.00000 0.00433 0.00442 5.83272 Z17 -1.53964 -0.00001 0.00000 -0.00477 -0.00377 -1.54341 X18 -0.00561 0.00001 0.00000 0.01402 0.01350 0.00789 Y18 5.83704 -0.00003 0.00000 0.00366 0.00397 5.84101 Z18 -3.44367 0.00000 0.00000 -0.00891 -0.00792 -3.45158 X19 2.77997 0.00000 0.00000 0.00214 0.00162 2.78159 Y19 7.92861 0.00000 0.00000 0.00577 0.00583 7.93444 Z19 -1.33063 0.00001 0.00000 0.00591 0.00715 -1.32348 X20 4.29126 -0.00002 0.00000 0.01159 0.01107 4.30233 Y20 7.68603 0.00000 0.00000 0.00567 0.00589 7.69191 Z20 -2.71277 0.00001 0.00000 0.01612 0.01734 -2.69543 X21 3.64374 0.00000 0.00000 -0.01044 -0.01098 3.63276 Y21 7.89421 0.00000 0.00000 0.00802 0.00787 7.90208 Z21 0.55176 -0.00002 0.00000 0.01184 0.01308 0.56484 X22 1.49316 -0.00001 0.00000 0.00287 0.00236 1.49552 Y22 10.48202 0.00000 0.00000 0.00423 0.00436 10.48638 Z22 -1.78692 -0.00001 0.00000 -0.00537 -0.00385 -1.79077 X23 0.83663 0.00000 0.00000 0.01629 0.01578 0.85241 Y23 10.56101 0.00000 0.00000 0.00149 0.00183 10.56284 Z23 -3.74985 0.00003 0.00000 -0.01005 -0.00853 -3.75838 X24 2.87523 -0.00001 0.00000 -0.00008 -0.00059 2.87464 Y24 11.99761 -0.00001 0.00000 0.00578 0.00587 12.00347 Z24 -1.55442 0.00000 0.00000 0.00249 0.00418 -1.55024 X25 -0.74433 0.00000 0.00000 -0.00980 -0.01032 -0.75465 Y25 10.89250 0.00000 0.00000 0.00447 0.00440 10.89690 Z25 -0.00971 0.00001 0.00000 -0.02104 -0.01950 -0.02920 X26 -1.68200 0.00000 0.00000 -0.00956 -0.01007 -1.69207 Y26 12.67942 -0.00001 0.00000 0.00221 0.00220 12.68162 Z26 -0.44385 0.00001 0.00000 -0.03110 -0.02936 -0.47321 X27 -0.05624 -0.00001 0.00000 -0.02283 -0.02337 -0.07961 Y27 11.03359 0.00000 0.00000 0.00972 0.00943 11.04302 Z27 1.93918 -0.00002 0.00000 -0.01674 -0.01517 1.92401 X28 -2.66859 -0.00001 0.00000 -0.00578 -0.00631 -2.67490 Y28 8.73519 0.00000 0.00000 0.00135 0.00130 8.73650 Z28 -0.17412 -0.00001 0.00000 -0.02852 -0.02722 -0.20134 X29 -4.16186 0.00001 0.00000 -0.01461 -0.01514 -4.17700 Y29 9.05724 -0.00001 0.00000 0.00228 0.00209 9.05933 Z29 1.21437 -0.00001 0.00000 -0.03815 -0.03682 1.17755 X30 -3.54506 0.00001 0.00000 0.00546 0.00494 -3.54012 Y30 8.69542 0.00000 0.00000 -0.00426 -0.00409 8.69133 Z30 -2.05119 0.00002 0.00000 -0.03373 -0.03244 -2.08363 X31 -1.33432 -0.00001 0.00000 -0.00478 -0.00532 -1.33964 Y31 6.23285 0.00000 0.00000 0.00428 0.00418 6.23703 Z31 0.31613 0.00000 0.00000 -0.01557 -0.01454 0.30159 X32 -0.53889 -0.00001 0.00000 -0.01380 -0.01435 -0.55324 Y32 6.29602 0.00000 0.00000 0.01030 0.00999 6.30601 Z32 2.23009 -0.00002 0.00000 -0.01191 -0.01087 2.21922 X33 -5.29961 0.00009 0.00000 -0.00146 -0.00201 -5.30162 Y33 3.98889 0.00001 0.00000 -0.00136 -0.00146 3.98743 Z33 0.37639 -0.00006 0.00000 -0.02062 -0.01986 0.35654 X34 -6.18611 0.00001 0.00000 -0.00455 -0.00509 -6.19120 Y34 5.84240 -0.00001 0.00000 -0.00268 -0.00278 5.83962 Z34 0.41671 0.00000 0.00000 -0.02805 -0.02709 0.38961 X35 -6.98775 -0.00004 0.00000 0.00145 0.00090 -6.98686 Y35 1.90555 -0.00001 0.00000 -0.00335 -0.00347 1.90208 Z35 0.57300 0.00000 0.00000 -0.01413 -0.01361 0.55939 X36 -9.59141 0.00006 0.00000 0.00089 0.00034 -9.59107 Y36 2.46118 -0.00002 0.00000 -0.00705 -0.00718 2.45400 Z36 0.79147 0.00000 0.00000 -0.01237 -0.01180 0.77967 X37 -10.20106 0.00002 0.00000 -0.00276 -0.00330 -10.20437 Y37 4.41726 -0.00003 0.00000 -0.00853 -0.00865 4.40861 Z37 0.71262 0.00000 0.00000 -0.02083 -0.02005 0.69258 X38 -11.29937 0.00002 0.00000 0.00495 0.00439 -11.29497 Y38 0.55245 -0.00003 0.00000 -0.00860 -0.00877 0.54369 Z38 1.11360 0.00000 0.00000 0.00105 0.00140 1.11499 X39 -10.42326 0.00008 0.00000 0.00965 0.00908 -10.41418 Y39 -1.95399 -0.00001 0.00000 -0.00619 -0.00637 -1.96037 Z39 1.26791 -0.00001 0.00000 0.01378 0.01386 1.28176 X40 -11.81903 0.00002 0.00000 0.01292 0.01234 -11.80669 Y40 -3.41784 0.00000 0.00000 -0.00685 -0.00707 -3.42491 Z40 1.57448 0.00000 0.00000 0.02594 0.02585 1.60033 X41 -7.90880 -0.00007 0.00000 0.01036 0.00979 -7.89900 Y41 -2.62094 0.00001 0.00000 -0.00268 -0.00285 -2.62379 Z41 1.06584 0.00001 0.00000 0.01172 0.01173 1.07757 X42 -6.11088 0.00002 0.00000 0.00544 0.00488 -6.10600 Y42 -0.63384 0.00000 0.00000 -0.00166 -0.00179 -0.63563 Z42 0.65033 -0.00001 0.00000 -0.00458 -0.00434 0.64599 X43 0.14259 -0.00001 0.00000 -0.00523 -0.00580 0.13679 Y43 0.69394 0.00001 0.00000 0.00543 0.00502 0.69896 Z43 3.02390 0.00001 0.00000 -0.00637 -0.00594 3.01795 X44 -13.30036 0.00009 0.00000 0.00462 0.00406 -13.29630 Y44 0.94613 -0.00002 0.00000 -0.01129 -0.01147 0.93466 Z44 1.28267 -0.00001 0.00000 0.00307 0.00346 1.28613 X45 10.06307 -0.00002 0.00000 0.01107 0.01052 10.07360 Y45 -3.15764 0.00000 0.00000 0.00646 0.00679 -3.15085 Z45 -3.96449 0.00000 0.00000 0.01209 0.01214 -3.95235 X46 4.38150 0.00001 0.00000 -0.00134 -0.00191 4.37959 Y46 2.71645 0.00000 0.00000 -0.00669 -0.00722 2.70923 Z46 3.98919 0.00000 0.00000 0.00371 0.00438 3.99357 X47 2.07043 0.00002 0.00000 -0.00726 -0.00783 2.06260 Y47 2.45172 0.00001 0.00000 0.00454 0.00387 2.45560 Z47 5.25658 -0.00001 0.00000 -0.00460 -0.00397 5.25261 X48 4.83122 0.00000 0.00000 0.00989 0.00933 4.84055 Y48 4.58167 -0.00001 0.00000 -0.00919 -0.00964 4.57202 Z48 3.26136 0.00000 0.00000 0.00399 0.00486 3.26623 X49 0.98396 0.00002 0.00000 -0.00065 -0.00122 0.98274 Y49 4.18919 -0.00002 0.00000 0.00918 0.00851 4.19770 Z49 5.36451 0.00000 0.00000 -0.01167 -0.01085 5.35366 X50 1.67080 0.00000 0.00000 -0.02159 -0.02219 1.64862 Y50 0.76426 -0.00006 0.00000 0.00955 0.00864 0.77290 Z50 7.50737 0.00004 0.00000 -0.00326 -0.00282 7.50455 X51 2.76475 -0.00007 0.00000 -0.03399 -0.03459 2.73016 Y51 -0.97366 0.00011 0.00000 0.00155 0.00065 -0.97301 Z51 7.42029 0.00001 0.00000 -0.00131 -0.00106 7.41923 X52 2.23073 -0.00002 0.00000 -0.01559 -0.01619 2.21454 Y52 1.80142 -0.00004 0.00000 0.00670 0.00560 1.80702 Z52 9.20499 -0.00006 0.00000 -0.00353 -0.00298 9.20202 X53 -0.33116 0.00010 0.00000 -0.02515 -0.02574 -0.35691 Y53 0.29847 0.00001 0.00000 0.02397 0.02305 0.32152 Z53 7.67409 0.00000 0.00000 -0.00488 -0.00450 7.66958 X54 6.25019 0.00001 0.00000 -0.00832 -0.00889 6.24130 Y54 0.80952 0.00002 0.00000 -0.01569 -0.01618 0.79333 Z54 3.56828 0.00000 0.00000 0.01217 0.01264 3.58092 X55 5.67683 0.00002 0.00000 -0.02090 -0.02148 5.65536 Y55 -1.79220 0.00000 0.00000 -0.01289 -0.01338 -1.80557 Z55 3.53071 0.00000 0.00000 0.00805 0.00822 3.53893 X56 8.74956 -0.00001 0.00000 -0.00225 -0.00282 8.74674 Y56 1.57448 -0.00001 0.00000 -0.02757 -0.02800 1.54648 Z56 3.04972 -0.00001 0.00000 0.02371 0.02427 3.07399 X57 7.55941 0.00002 0.00000 -0.02764 -0.02822 7.53119 Y57 -3.55006 0.00003 0.00000 -0.02170 -0.02214 -3.57220 Z57 3.08515 0.00000 0.00000 0.01378 0.01376 3.09892 X58 3.74195 0.00004 0.00000 -0.02492 -0.02550 3.71645 Y58 -2.41485 0.00000 0.00000 -0.00371 -0.00421 -2.41906 Z58 3.76047 -0.00001 0.00000 -0.00012 -0.00003 3.76044 X59 10.62946 -0.00001 0.00000 -0.00924 -0.00981 10.61965 Y59 -0.19569 0.00002 0.00000 -0.03646 -0.03686 -0.23255 Z59 2.67254 0.00000 0.00000 0.03025 0.03063 2.70317 X60 9.19067 0.00000 0.00000 0.00780 0.00724 9.19791 Y60 3.57515 -0.00001 0.00000 -0.02964 -0.03008 3.54507 Z60 2.99325 -0.00001 0.00000 0.02740 0.02818 3.02143 X61 10.03678 -0.00002 0.00000 -0.02204 -0.02261 10.01417 Y61 -2.76283 0.00000 0.00000 -0.03357 -0.03397 -2.79680 Z61 2.69067 -0.00001 0.00000 0.02482 0.02491 2.71558 X62 7.09285 0.00000 0.00000 -0.03698 -0.03756 7.05529 Y62 -5.54171 0.00001 0.00000 -0.01941 -0.01984 -5.56155 Z62 3.01251 0.00000 0.00000 0.01012 0.00988 3.02240 X63 12.55288 -0.00003 0.00000 -0.00463 -0.00519 12.54768 Y63 0.41130 0.00000 0.00000 -0.04556 -0.04593 0.36536 Z63 2.32331 0.00000 0.00000 0.03941 0.03986 2.36317 X64 11.50521 -0.00002 0.00000 -0.02748 -0.02806 11.47715 Y64 -4.15044 0.00001 0.00000 -0.04055 -0.04092 -4.19136 Z64 2.35606 0.00000 0.00000 0.02960 0.02954 2.38561 X65 -7.02998 0.00001 0.00000 0.01682 0.01624 -7.01374 Y65 -5.37138 -0.00001 0.00000 0.00056 0.00036 -5.37103 Z65 1.31252 0.00000 0.00000 0.02535 0.02507 1.33759 X66 2.11079 0.00001 0.00000 0.00117 0.00061 2.11140 Y66 -6.81226 -0.00002 0.00000 0.00890 0.00909 -6.80317 Z66 -2.37337 0.00000 0.00000 -0.02791 -0.02831 -2.40168 X67 -5.16882 -0.00003 0.00000 0.02872 0.02813 -5.14069 Y67 -5.60060 -0.00002 0.00000 0.01751 0.01706 -5.58355 Z67 3.54191 0.00001 0.00000 0.01739 0.01709 3.55899 X68 -4.48901 -0.00004 0.00000 0.03161 0.03101 -4.45800 Y68 -7.54855 0.00007 0.00000 0.01925 0.01878 -7.52977 Z68 3.69072 -0.00001 0.00000 0.02660 0.02609 3.71681 X69 -3.54165 -0.00003 0.00000 0.02616 0.02557 -3.51608 Y69 -4.36485 -0.00002 0.00000 0.01763 0.01720 -4.34764 Z69 3.29500 0.00001 0.00000 0.00152 0.00137 3.29637 X70 -6.11127 0.00003 0.00000 0.03723 0.03663 -6.07464 Y70 -5.11095 -0.00002 0.00000 0.02782 0.02717 -5.08378 Z70 5.31708 -0.00008 0.00000 0.01908 0.01883 5.33590 X71 -5.75530 -0.00005 0.00000 0.00518 0.00462 -5.75068 Y71 -6.21970 -0.00001 0.00000 -0.01251 -0.01245 -6.23215 Z71 -1.15831 0.00001 0.00000 0.02367 0.02329 -1.13502 X72 -4.12172 -0.00001 0.00000 -0.00044 -0.00100 -4.12272 Y72 -5.04964 0.00000 0.00000 -0.01069 -0.01057 -5.06022 Z72 -1.58404 0.00000 0.00000 0.00634 0.00610 -1.57794 X73 -5.12248 0.00000 0.00000 0.01191 0.01134 -5.11114 Y73 -8.18207 0.00004 0.00000 -0.00954 -0.00949 -8.19156 Z73 -0.98997 0.00001 0.00000 0.03299 0.03241 -0.95756 X74 -7.08982 0.00004 0.00000 -0.00436 -0.00492 -7.09474 Y74 -6.10861 -0.00001 0.00000 -0.02674 -0.02650 -6.13510 Z74 -2.73544 0.00006 0.00000 0.03071 0.03034 -2.70510 X75 0.89337 -0.00001 0.00000 0.00622 0.00565 0.89902 Y75 -6.85019 -0.00001 0.00000 -0.00535 -0.00546 -6.85565 Z75 0.27099 -0.00001 0.00000 -0.02572 -0.02613 0.24486 X76 2.35329 0.00000 0.00000 0.00863 0.00805 2.36134 Y76 -7.00289 0.00000 0.00000 -0.01629 -0.01656 -7.01945 Z76 1.72952 -0.00001 0.00000 -0.02931 -0.02973 1.69979 X77 -0.22142 0.00000 0.00000 0.00963 0.00906 -0.21236 Y77 -5.15901 0.00006 0.00000 -0.00535 -0.00549 -5.16449 Z77 0.61951 -0.00001 0.00000 -0.01389 -0.01412 0.60539 X78 -0.35626 0.00000 0.00000 0.00391 0.00333 -0.35293 Y78 -8.48832 0.00002 0.00000 -0.00434 -0.00446 -8.49278 Z78 0.44465 0.00000 0.00000 -0.03300 -0.03360 0.41104 X79 0.08062 0.00000 0.00000 -0.00327 -0.00382 0.07680 Y79 -6.63491 0.00000 0.00000 0.02458 0.02501 -6.60991 Z79 -4.45107 0.00001 0.00000 -0.02243 -0.02282 -4.47388 X80 -0.97024 0.00001 0.00000 -0.00292 -0.00346 -0.97370 Y80 -4.86935 -0.00005 0.00000 0.02369 0.02409 -4.84525 Z80 -4.32337 0.00000 0.00000 -0.00767 -0.00786 -4.33123 X81 0.96273 -0.00001 0.00000 -0.00762 -0.00816 0.95457 Y81 -6.74525 0.00000 0.00000 0.03746 0.03809 -6.70716 Z81 -6.31841 0.00004 0.00000 -0.02533 -0.02572 -6.34413 X82 -1.25600 0.00002 0.00000 -0.00306 -0.00361 -1.25961 Y82 -8.20252 0.00002 0.00000 0.02342 0.02382 -8.17869 Z82 -4.27409 0.00000 0.00000 -0.03035 -0.03092 -4.30501 X83 -9.23820 -0.00003 0.00000 0.02270 0.02212 -9.21609 Y83 -7.17814 -0.00002 0.00000 -0.00003 -0.00029 -7.17842 Z83 1.83243 0.00000 0.00000 0.04903 0.04853 1.88096 X84 -10.22323 0.00003 0.00000 0.03066 0.03006 -10.19317 Y84 -6.71780 -0.00002 0.00000 0.01095 0.01050 -6.70730 Z84 3.59107 -0.00007 0.00000 0.05066 0.05021 3.64128 X85 -10.61466 0.00004 0.00000 0.01496 0.01438 -10.60028 Y85 -7.18497 -0.00001 0.00000 -0.01388 -0.01396 -7.19892 Z85 0.28971 0.00005 0.00000 0.05596 0.05545 0.34516 X86 -8.49907 -0.00002 0.00000 0.02719 0.02660 -8.47247 Y86 -9.09904 0.00004 0.00000 0.00270 0.00242 -9.09663 Z86 2.01522 -0.00001 0.00000 0.05934 0.05863 2.07385 X87 3.50643 0.00001 0.00000 -0.00357 -0.00414 3.50229 Y87 -9.33139 -0.00001 0.00000 0.00890 0.00913 -9.32227 Z87 -2.71830 0.00000 0.00000 -0.04757 -0.04824 -2.76654 X88 2.15267 0.00003 0.00000 -0.00638 -0.00695 2.14572 Y88 -10.87777 0.00005 0.00000 0.00962 0.00983 -10.86794 Z88 -2.50718 0.00000 0.00000 -0.05975 -0.06059 -2.56778 X89 4.35706 -0.00001 0.00000 -0.00403 -0.00459 4.35246 Y89 -9.50345 0.00000 0.00000 0.02266 0.02309 -9.48037 Z89 -4.59430 0.00005 0.00000 -0.04917 -0.04986 -4.64416 X90 4.98568 -0.00003 0.00000 -0.00384 -0.00441 4.98127 Y90 -9.59362 0.00001 0.00000 -0.00530 -0.00524 -9.59886 Z90 -1.29738 -0.00003 0.00000 -0.04985 -0.05055 -1.34793 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.060595 0.001800 NO RMS Displacement 0.018249 0.001200 NO Predicted change in Energy=-5.281029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.437141 0.493580 -0.089098 2 17 0 1.458707 1.422850 3.594611 3 8 0 -0.334003 -0.874498 0.881290 4 8 0 1.969290 -0.625932 -0.172250 5 7 0 -0.899790 1.705851 0.625936 6 7 0 1.517640 2.072003 -0.083421 7 6 0 -1.605784 -1.069895 1.148856 8 6 0 -2.080081 -2.395775 1.369960 9 6 0 -3.416728 -2.544214 1.693974 10 1 0 -3.809851 -3.539067 1.858139 11 6 0 -4.308474 -1.468252 1.822373 12 6 0 -3.853474 -0.194909 1.614828 13 1 0 -4.516387 0.658511 1.703944 14 6 0 -2.508653 0.016062 1.257573 15 6 0 -2.046616 1.355444 1.112408 16 1 0 -2.714157 2.133104 1.477625 17 6 0 -0.427399 3.089145 0.842757 18 1 0 0.002917 3.084092 1.852742 19 6 0 -1.459582 4.206533 0.734252 20 1 0 -2.265246 4.076112 1.458863 21 1 0 -1.909536 4.198851 -0.265332 22 6 0 -0.773474 5.552177 0.992066 23 1 0 -0.433548 5.583345 2.033724 24 1 0 -1.499817 6.358996 0.870479 25 6 0 0.418669 5.771425 0.062151 26 1 0 0.918577 6.711956 0.304483 27 1 0 0.062336 5.858051 -0.971014 28 6 0 1.429947 4.623260 0.145119 29 1 0 2.225929 4.796249 -0.582843 30 1 0 1.887165 4.589911 1.141205 31 6 0 0.717937 3.305637 -0.131356 32 1 0 0.302493 3.351550 -1.146026 33 6 0 2.809512 2.106624 -0.168358 34 1 0 3.284389 3.084872 -0.178223 35 6 0 3.696704 1.000200 -0.283581 36 6 0 5.076073 1.287323 -0.397247 37 1 0 5.404945 2.319904 -0.343185 38 6 0 5.973571 0.274005 -0.581863 39 6 0 5.501948 -1.048402 -0.680350 40 1 0 6.235650 -1.825208 -0.854403 41 6 0 4.169447 -1.394661 -0.575623 42 6 0 3.224949 -0.340336 -0.339780 43 8 0 -0.074920 0.389267 -1.591268 44 1 0 7.033537 0.477111 -0.670323 45 1 0 -5.343759 -1.653564 2.079118 46 6 0 -2.315336 1.466377 -2.100627 47 6 0 -1.089452 1.332025 -2.767261 48 1 0 -2.555316 2.450210 -1.708429 49 1 0 -0.514112 2.251869 -2.813485 50 6 0 -0.873496 0.449684 -3.965514 51 1 0 -1.449733 -0.472107 -3.927630 52 1 0 -1.170182 1.004939 -4.859769 53 1 0 0.186813 0.207019 -4.054111 54 6 0 -3.304887 0.455069 -1.890421 55 6 0 -3.000625 -0.921636 -1.878428 56 6 0 -4.629159 0.857165 -1.619837 57 6 0 -3.997326 -1.854033 -1.653150 58 1 0 -1.975914 -1.249705 -1.997576 59 6 0 -5.624323 -0.081525 -1.431216 60 1 0 -4.863469 1.915532 -1.584157 61 6 0 -5.309631 -1.439720 -1.447866 62 1 0 -3.749946 -2.908080 -1.620478 63 1 0 -6.643349 0.237808 -1.249430 64 1 0 -6.086997 -2.175713 -1.279221 65 6 0 3.694943 -2.845372 -0.724423 66 6 0 -1.138083 -3.597781 1.246096 67 6 0 2.703932 -2.944778 -1.901257 68 1 0 2.338379 -3.972483 -1.992727 69 1 0 1.846913 -2.288216 -1.757783 70 1 0 3.199770 -2.675310 -2.839285 71 6 0 3.023946 -3.308097 0.580208 72 1 0 2.164958 -2.686101 0.818831 73 1 0 2.681206 -4.342802 0.478305 74 1 0 3.734957 -3.266014 1.411784 75 6 0 -0.495890 -3.617685 -0.154238 76 1 0 -1.269660 -3.695288 -0.925176 77 1 0 0.096092 -2.723837 -0.337965 78 1 0 0.163009 -4.486116 -0.248383 79 6 0 -0.061586 -3.508331 2.343943 80 1 0 0.498283 -2.576323 2.275788 81 1 0 -0.526823 -3.565304 3.332986 82 1 0 0.642158 -4.340772 2.248672 83 6 0 4.856493 -3.804511 -1.018586 84 1 0 5.375087 -3.550362 -1.947942 85 1 0 5.588484 -3.824580 -0.205614 86 1 0 4.458769 -4.817112 -1.128520 87 6 0 -1.879820 -4.929137 1.428733 88 1 0 -1.165346 -5.749273 1.317740 89 1 0 -2.330593 -5.018399 2.421436 90 1 0 -2.662670 -5.066534 0.676554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0898832 0.0721346 0.0536485 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7002.4463070990 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7002.3331155608 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000878 -0.000109 0.002573 Ang= 0.31 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79753008. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 5155. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 5109 2793. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 5155. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 4579 1594. Error on total polarization charges = 0.02275 SCF Done: E(RwB97XD) = -3383.94053411 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000030300 0.000043840 0.000000314 2 17 -0.000046678 0.000041188 0.000113490 3 8 0.000058808 -0.000009447 -0.000049744 4 8 -0.000105199 0.000028864 0.000023708 5 7 0.000080908 -0.000032156 0.000000307 6 7 -0.000044159 -0.000029794 -0.000067051 7 6 0.000006712 -0.000001532 0.000001665 8 6 0.000036014 -0.000009237 -0.000018551 9 6 0.000005986 0.000038231 0.000011881 10 1 0.000021445 0.000037943 0.000001780 11 6 -0.000038643 -0.000052140 0.000015969 12 6 -0.000005734 0.000002292 0.000012826 13 1 -0.000049801 -0.000041600 -0.000016640 14 6 -0.000025326 -0.000020819 0.000002810 15 6 -0.000070011 0.000025265 0.000012442 16 1 -0.000017911 -0.000022007 0.000009087 17 6 -0.000005627 0.000002563 -0.000020141 18 1 0.000015648 0.000008501 0.000095633 19 6 0.000006414 0.000002243 0.000005942 20 1 -0.000054770 0.000009197 0.000037529 21 1 -0.000024711 -0.000003102 -0.000067993 22 6 -0.000028922 0.000009611 -0.000014039 23 1 0.000012295 -0.000003410 0.000072225 24 1 -0.000030897 -0.000019204 -0.000007886 25 6 0.000021028 0.000004216 0.000012621 26 1 0.000023002 -0.000032919 0.000011487 27 1 -0.000020658 -0.000008676 -0.000068014 28 6 -0.000022233 -0.000015113 -0.000007287 29 1 0.000050435 -0.000005963 -0.000026613 30 1 0.000026375 0.000002555 0.000064910 31 6 -0.000013986 0.000004739 0.000016401 32 1 0.000000614 0.000010362 -0.000039761 33 6 0.000060419 -0.000047494 -0.000052801 34 1 0.000009292 -0.000013523 0.000005269 35 6 -0.000040909 -0.000016125 0.000004496 36 6 0.000022394 -0.000051185 0.000005841 37 1 0.000016689 -0.000038574 0.000000393 38 6 0.000037391 -0.000005830 -0.000003463 39 6 0.000054916 -0.000001934 -0.000008091 40 1 0.000047777 0.000028045 -0.000012342 41 6 -0.000040665 0.000025312 0.000013569 42 6 0.000008200 -0.000016007 -0.000004612 43 8 -0.000009102 0.000003727 0.000003915 44 1 0.000078323 -0.000016303 -0.000008844 45 1 -0.000031498 -0.000005682 0.000004988 46 6 0.000007125 -0.000005922 0.000005850 47 6 0.000043343 0.000007950 -0.000022499 48 1 -0.000025199 -0.000030781 0.000004874 49 1 0.000035344 -0.000045278 -0.000000149 50 6 -0.000008315 -0.000075483 0.000023444 51 1 -0.000077827 0.000139022 0.000015826 52 1 -0.000019381 -0.000036731 -0.000054952 53 1 0.000146369 0.000020265 -0.000007092 54 6 0.000035814 0.000023818 -0.000010994 55 6 0.000035377 0.000000211 -0.000001172 56 6 -0.000028891 -0.000029983 -0.000007296 57 6 0.000052674 0.000057408 -0.000011484 58 1 0.000087908 0.000014580 -0.000010076 59 6 -0.000023331 0.000012479 0.000000667 60 1 -0.000009970 -0.000031655 -0.000009416 61 6 -0.000059835 0.000008008 -0.000013151 62 1 0.000003044 0.000027757 0.000004797 63 1 -0.000066828 -0.000015437 -0.000000639 64 1 -0.000034520 0.000028651 0.000002028 65 6 -0.000001261 -0.000023939 0.000007970 66 6 0.000023726 -0.000055137 -0.000008493 67 6 -0.000031089 0.000004488 -0.000020030 68 1 -0.000034014 0.000060928 -0.000011497 69 1 -0.000075147 -0.000058559 0.000020190 70 1 0.000029396 -0.000018328 -0.000096591 71 6 -0.000032253 0.000008351 0.000005931 72 1 -0.000059537 -0.000030384 0.000019387 73 1 -0.000018340 0.000044734 -0.000006747 74 1 0.000070398 -0.000003467 0.000093001 75 6 -0.000014392 -0.000019325 -0.000006580 76 1 -0.000010850 0.000001948 -0.000033082 77 1 0.000005373 0.000102513 -0.000028732 78 1 0.000010549 0.000026504 0.000002156 79 6 0.000005614 0.000012523 0.000013791 80 1 0.000031275 -0.000091400 -0.000004534 81 1 -0.000013897 -0.000004973 0.000078593 82 1 0.000022996 0.000032096 0.000002717 83 6 -0.000021508 0.000014488 -0.000026840 84 1 0.000035687 -0.000017162 -0.000094764 85 1 0.000072654 0.000001288 0.000077276 86 1 -0.000019277 0.000050642 -0.000022978 87 6 0.000013237 -0.000003556 0.000010478 88 1 0.000046389 0.000078415 0.000011246 89 1 -0.000019579 -0.000003303 0.000101099 90 1 -0.000052399 0.000012817 -0.000059156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146369 RMS 0.000038047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 18 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 0.00004 0.00014 0.00030 0.00033 Eigenvalues --- 0.00037 0.00057 0.00072 0.00080 0.00108 Eigenvalues --- 0.00118 0.00130 0.00148 0.00164 0.00167 Eigenvalues --- 0.00176 0.00193 0.00222 0.00263 0.00275 Eigenvalues --- 0.00292 0.00313 0.00334 0.00348 0.00373 Eigenvalues --- 0.00434 0.00443 0.00488 0.00509 0.00559 Eigenvalues --- 0.00572 0.00586 0.00636 0.00672 0.00776 Eigenvalues --- 0.00803 0.00866 0.00919 0.00976 0.01110 Eigenvalues --- 0.01190 0.01253 0.01280 0.01301 0.01329 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01964 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03297 0.03357 0.03530 0.03629 Eigenvalues --- 0.03723 0.03869 0.04037 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05743 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06114 0.06299 0.06359 0.06537 Eigenvalues --- 0.06578 0.06729 0.06773 0.06819 0.06977 Eigenvalues --- 0.07101 0.07211 0.07266 0.07519 0.07593 Eigenvalues --- 0.07894 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08789 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10667 0.10769 Eigenvalues --- 0.10834 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13424 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15954 0.16450 0.16954 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18388 0.18413 0.18421 0.19582 0.19928 Eigenvalues --- 0.19949 0.20091 0.20505 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24532 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28964 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32800 0.36529 Eigenvalues --- 0.37392 0.39415 0.40763 0.41310 0.41816 Eigenvalues --- 0.42231 0.42440 0.44040 0.45410 0.45982 Eigenvalues --- 0.47639 0.48651 0.49442 0.51547 0.52269 Eigenvalues --- 0.54222 0.59163 0.60361 0.61311 0.62005 Eigenvalues --- 0.62765 0.63273 0.66211 0.67153 0.67476 Eigenvalues --- 0.67609 0.68128 0.68376 0.70731 0.70935 Eigenvalues --- 0.70996 0.72041 0.72577 0.74058 0.75687 Eigenvalues --- 0.76300 0.76924 0.77206 0.79051 0.79936 Eigenvalues --- 0.80254 0.80687 0.80887 0.81128 0.81417 Eigenvalues --- 0.81471 0.82446 0.82930 0.83170 0.83818 Eigenvalues --- 0.83902 0.84606 0.85287 0.85644 0.86803 Eigenvalues --- 0.87228 0.87393 0.87456 0.87613 0.88372 Eigenvalues --- 0.88728 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00213 1.01058 1.01387 1.07642 Eigenvalues --- 1.07782 1.08255 1.08681 1.09073 1.10476 Eigenvalues --- 1.14953 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29333 1.29901 1.35354 1.36658 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46789 -0.39875 0.39375 -0.32973 Y43 Z46 Z48 Y46 Z4 1 0.24500 -0.10186 0.08847 -0.08677 0.07803 RFO step: Lambda0=1.231326013D-10 Lambda=-2.81252538D-05. Linear search not attempted -- option 19 set. TrRot= -0.002420 -0.001013 0.002141 0.072340 0.000634 -0.072153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83145 -0.00003 0.00000 0.00405 0.00157 -0.82989 Y1 0.92158 0.00004 0.00000 0.00033 -0.00083 0.92075 Z1 0.18135 0.00000 0.00000 -0.00403 -0.00141 0.17994 X2 -2.75803 -0.00005 0.00000 -0.16036 -0.16748 -2.92551 Y2 2.73826 0.00004 0.00000 -0.06721 -0.06908 2.66919 Z2 -6.76536 0.00011 0.00000 0.11434 0.11821 -6.64715 X3 0.61396 0.00006 0.00000 0.00312 -0.00006 0.61391 Y3 -1.65591 -0.00001 0.00000 0.00152 0.00055 -1.65536 Z3 -1.67266 -0.00005 0.00000 -0.00786 -0.00604 -1.67870 X4 -3.73561 -0.00011 0.00000 0.00283 0.00084 -3.73477 Y4 -1.18291 0.00003 0.00000 0.00161 -0.00009 -1.18299 Z4 0.32407 0.00002 0.00000 -0.00039 0.00417 0.32824 X5 1.70393 0.00008 0.00000 0.00408 0.00033 1.70426 Y5 3.21192 -0.00003 0.00000 -0.00024 -0.00099 3.21093 Z5 -1.15390 0.00000 0.00000 -0.00436 -0.00345 -1.15734 X6 -2.86071 -0.00004 0.00000 0.00911 0.00609 -2.85462 Y6 3.91294 -0.00003 0.00000 0.00270 0.00116 3.91410 Z6 0.19423 -0.00007 0.00000 0.01086 0.01462 0.20885 X7 3.01545 0.00001 0.00000 0.00419 0.00077 3.01621 Y7 -2.03144 0.00000 0.00000 0.00022 -0.00033 -2.03178 Z7 -2.18235 0.00000 0.00000 -0.00110 -0.00078 -2.18313 X8 3.90096 0.00004 0.00000 0.00557 0.00234 3.90330 Y8 -4.53752 -0.00001 0.00000 -0.00051 -0.00092 -4.53844 Z8 -2.61955 -0.00002 0.00000 0.00602 0.00590 -2.61366 X9 6.42534 0.00001 0.00000 0.00642 0.00286 6.42820 Y9 -4.82403 0.00004 0.00000 -0.00150 -0.00146 -4.82550 Z9 -3.23530 0.00001 0.00000 0.01043 0.00872 -3.22659 X10 7.16015 0.00002 0.00000 0.00760 0.00419 7.16434 Y10 -6.70475 0.00004 0.00000 -0.00190 -0.00174 -6.70648 Z10 -3.56011 0.00000 0.00000 0.01579 0.01371 -3.54640 X11 8.11893 -0.00004 0.00000 0.00623 0.00214 8.12107 Y11 -2.79610 -0.00005 0.00000 -0.00186 -0.00152 -2.79762 Z11 -3.46349 0.00002 0.00000 0.00850 0.00563 -3.45787 X12 7.26945 -0.00001 0.00000 0.00548 0.00120 7.27066 Y12 -0.38926 0.00000 0.00000 -0.00130 -0.00109 -0.39035 Z12 -3.05268 0.00001 0.00000 0.00332 0.00088 -3.05180 X13 8.52888 -0.00005 0.00000 0.00547 0.00079 8.52967 Y13 1.21941 -0.00004 0.00000 -0.00158 -0.00115 1.21826 Z13 -3.20958 -0.00002 0.00000 0.00230 -0.00101 -3.21059 X14 4.73015 -0.00003 0.00000 0.00470 0.00078 4.73093 Y14 0.01501 -0.00002 0.00000 -0.00027 -0.00051 0.01450 Z14 -2.37321 0.00000 0.00000 -0.00055 -0.00141 -2.37462 X15 3.86784 -0.00007 0.00000 0.00448 0.00027 3.86812 Y15 2.54759 0.00003 0.00000 -0.00004 -0.00043 2.54715 Z15 -2.07933 0.00001 0.00000 -0.00322 -0.00365 -2.08297 X16 5.13515 -0.00002 0.00000 0.00485 -0.00007 5.13508 Y16 4.01699 -0.00002 0.00000 -0.00032 -0.00050 4.01649 Z16 -2.75905 0.00001 0.00000 -0.00292 -0.00421 -2.76326 X17 0.82206 -0.00001 0.00000 0.00172 -0.00277 0.81929 Y17 5.83272 0.00000 0.00000 -0.00107 -0.00200 5.83072 Z17 -1.54341 -0.00002 0.00000 -0.00437 -0.00302 -1.54643 X18 0.00789 0.00002 0.00000 -0.01114 -0.01683 -0.00894 Y18 5.84101 0.00001 0.00000 -0.00432 -0.00549 5.83551 Z18 -3.45158 0.00010 0.00000 0.00164 0.00352 -3.44807 X19 2.78159 0.00001 0.00000 0.00281 -0.00194 2.77965 Y19 7.93444 0.00000 0.00000 -0.00076 -0.00132 7.93312 Z19 -1.32348 0.00001 0.00000 -0.02138 -0.02136 -1.34484 X20 4.30233 -0.00005 0.00000 -0.00836 -0.01394 4.28839 Y20 7.69191 0.00001 0.00000 -0.00228 -0.00262 7.68930 Z20 -2.69543 0.00004 0.00000 -0.03307 -0.03399 -2.72943 X21 3.63276 -0.00002 0.00000 0.01777 0.01422 3.64698 Y21 7.90208 0.00000 0.00000 0.00073 0.00042 7.90250 Z21 0.56484 -0.00007 0.00000 -0.02840 -0.02893 0.53591 X22 1.49552 -0.00003 0.00000 0.00009 -0.00543 1.49009 Y22 10.48638 0.00001 0.00000 -0.00100 -0.00182 10.48456 Z22 -1.79077 -0.00001 0.00000 -0.01399 -0.01327 -1.80405 X23 0.85241 0.00001 0.00000 -0.01416 -0.02093 0.83148 Y23 10.56284 0.00000 0.00000 -0.00240 -0.00343 10.55941 Z23 -3.75838 0.00007 0.00000 -0.00907 -0.00794 -3.76631 X24 2.87464 -0.00003 0.00000 0.00207 -0.00358 2.87105 Y24 12.00347 -0.00002 0.00000 -0.00119 -0.00174 12.00173 Z24 -1.55024 -0.00001 0.00000 -0.02542 -0.02565 -1.57589 X25 -0.75465 0.00002 0.00000 0.01319 0.00872 -0.74593 Y25 10.89690 0.00000 0.00000 0.00069 -0.00047 10.89644 Z25 -0.02920 0.00001 0.00000 0.00155 0.00366 -0.02554 X26 -1.69207 0.00002 0.00000 0.01147 0.00639 -1.68568 Y26 12.68162 -0.00003 0.00000 0.00120 -0.00014 12.68147 Z26 -0.47321 0.00001 0.00000 0.00798 0.01061 -0.46260 X27 -0.07961 -0.00002 0.00000 0.02680 0.02353 -0.05608 Y27 11.04302 -0.00001 0.00000 0.00029 -0.00064 11.04237 Z27 1.92401 -0.00007 0.00000 -0.00346 -0.00179 1.92223 X28 -2.67490 -0.00002 0.00000 0.01090 0.00673 -2.66817 Y28 8.73650 -0.00002 0.00000 0.00199 0.00047 8.73697 Z28 -0.20134 -0.00001 0.00000 0.01438 0.01780 -0.18353 X29 -4.17700 0.00005 0.00000 0.01981 0.01646 -4.16054 Y29 9.05933 -0.00001 0.00000 0.00285 0.00112 9.06045 Z29 1.17755 -0.00003 0.00000 0.02353 0.02788 1.20543 X30 -3.54012 0.00003 0.00000 -0.00071 -0.00605 -3.54617 Y30 8.69133 0.00000 0.00000 0.00261 0.00085 8.69217 Z30 -2.08363 0.00006 0.00000 0.01998 0.02396 -2.05966 X31 -1.33964 -0.00001 0.00000 0.01143 0.00805 -1.33159 Y31 6.23703 0.00000 0.00000 0.00097 -0.00028 6.23676 Z31 0.30159 0.00002 0.00000 0.00657 0.00927 0.31086 X32 -0.55324 0.00000 0.00000 0.02141 0.01922 -0.53402 Y32 6.30601 0.00001 0.00000 -0.00009 -0.00110 6.30491 Z32 2.21922 -0.00004 0.00000 0.00224 0.00443 2.22365 X33 -5.30162 0.00006 0.00000 0.00983 0.00690 -5.29472 Y33 3.98743 -0.00005 0.00000 0.00457 0.00259 3.99001 Z33 0.35654 -0.00005 0.00000 0.01088 0.01619 0.37273 X34 -6.19120 0.00001 0.00000 0.01143 0.00818 -6.18302 Y34 5.83962 -0.00001 0.00000 0.00519 0.00304 5.84266 Z34 0.38961 0.00001 0.00000 0.01564 0.02142 0.41103 X35 -6.98686 -0.00004 0.00000 0.00726 0.00484 -6.98202 Y35 1.90208 -0.00002 0.00000 0.00584 0.00355 1.90563 Z35 0.55939 0.00000 0.00000 0.00353 0.01000 0.56939 X36 -9.59107 0.00002 0.00000 0.00814 0.00576 -9.58531 Y36 2.45400 -0.00005 0.00000 0.00898 0.00621 2.46021 Z36 0.77967 0.00001 0.00000 0.00126 0.00935 0.78903 X37 -10.20437 0.00002 0.00000 0.01150 0.00870 -10.19566 Y37 4.40861 -0.00004 0.00000 0.01018 0.00730 4.41591 Z37 0.69258 0.00000 0.00000 0.00738 0.01576 0.70834 X38 -11.29497 0.00004 0.00000 0.00443 0.00261 -11.29236 Y38 0.54369 -0.00001 0.00000 0.01068 0.00761 0.55130 Z38 1.11499 0.00000 0.00000 -0.00933 -0.00007 1.11492 X39 -10.41418 0.00005 0.00000 -0.00007 -0.00133 -10.41551 Y39 -1.96037 0.00000 0.00000 0.00887 0.00597 -1.95439 Z39 1.28176 -0.00001 0.00000 -0.01808 -0.00926 1.27250 X40 -11.80669 0.00005 0.00000 -0.00278 -0.00356 -11.81025 Y40 -3.42491 0.00003 0.00000 0.00982 0.00668 -3.41823 Z40 1.60033 -0.00001 0.00000 -0.02699 -0.01722 1.58311 X41 -7.89900 -0.00004 0.00000 -0.00103 -0.00229 -7.90129 Y41 -2.62379 0.00003 0.00000 0.00575 0.00331 -2.62047 Z41 1.07757 0.00001 0.00000 -0.01595 -0.00870 1.06888 X42 -6.10600 0.00001 0.00000 0.00314 0.00125 -6.10475 Y42 -0.63563 -0.00002 0.00000 0.00435 0.00222 -0.63340 Z42 0.64599 0.00000 0.00000 -0.00429 0.00174 0.64773 X43 0.13679 -0.00001 0.00000 0.00876 0.00811 0.14491 Y43 0.69896 0.00000 0.00000 -0.00706 -0.00791 0.69105 Z43 3.01795 0.00000 0.00000 -0.00587 -0.00385 3.01410 X44 -13.29630 0.00008 0.00000 0.00501 0.00323 -13.29307 Y44 0.93466 -0.00002 0.00000 0.01331 0.00988 0.94454 Z44 1.28613 -0.00001 0.00000 -0.01158 -0.00107 1.28505 X45 10.07360 -0.00003 0.00000 0.00684 0.00251 10.07611 Y45 -3.15085 -0.00001 0.00000 -0.00262 -0.00193 -3.15278 Z45 -3.95235 0.00000 0.00000 0.01178 0.00769 -3.94466 X46 4.37959 0.00001 0.00000 0.00313 0.00273 4.38232 Y46 2.70923 -0.00001 0.00000 0.00007 0.00005 2.70929 Z46 3.99357 0.00001 0.00000 -0.00281 -0.00357 3.99000 X47 2.06260 0.00004 0.00000 0.00320 0.00365 2.06624 Y47 2.45560 0.00001 0.00000 -0.00422 -0.00461 2.45099 Z47 5.25261 -0.00002 0.00000 -0.00391 -0.00319 5.24942 X48 4.84055 -0.00003 0.00000 -0.00089 -0.00210 4.83845 Y48 4.57202 -0.00003 0.00000 0.00033 0.00037 4.57239 Z48 3.26623 0.00000 0.00000 -0.00433 -0.00546 3.26076 X49 0.98274 0.00004 0.00000 -0.00039 -0.00021 0.98253 Y49 4.19770 -0.00005 0.00000 -0.00667 -0.00726 4.19045 Z49 5.35366 0.00000 0.00000 -0.00465 -0.00333 5.35034 X50 1.64862 -0.00001 0.00000 0.00566 0.00784 1.65646 Y50 0.77290 -0.00008 0.00000 -0.00383 -0.00419 0.76871 Z50 7.50455 0.00002 0.00000 -0.00343 -0.00237 7.50218 X51 2.73016 -0.00008 0.00000 0.01455 0.01701 2.74717 Y51 -0.97301 0.00014 0.00000 0.00208 0.00192 -0.97110 Z51 7.41923 0.00002 0.00000 0.00179 0.00224 7.42147 X52 2.21454 -0.00002 0.00000 -0.00433 -0.00127 2.21327 Y52 1.80702 -0.00004 0.00000 0.00092 0.00074 1.80776 Z52 9.20202 -0.00005 0.00000 -0.00336 -0.00270 9.19932 X53 -0.35691 0.00015 0.00000 0.00794 0.01031 -0.34660 Y53 0.32152 0.00002 0.00000 -0.01383 -0.01456 0.30696 Z53 7.66958 -0.00001 0.00000 -0.00808 -0.00573 7.66385 X54 6.24130 0.00004 0.00000 0.00674 0.00644 6.24774 Y54 0.79333 0.00002 0.00000 0.00337 0.00369 0.79702 Z54 3.58092 -0.00001 0.00000 -0.00071 -0.00256 3.57836 X55 5.65536 0.00004 0.00000 0.01122 0.01138 5.66674 Y55 -1.80557 0.00000 0.00000 0.00249 0.00270 -1.80288 Z55 3.53893 0.00000 0.00000 0.00167 0.00030 3.53923 X56 8.74674 -0.00003 0.00000 0.00544 0.00467 8.75140 Y56 1.54648 -0.00003 0.00000 0.00699 0.00775 1.55422 Z56 3.07399 -0.00001 0.00000 -0.00044 -0.00390 3.07009 X57 7.53119 0.00005 0.00000 0.01395 0.01416 7.54535 Y57 -3.57220 0.00006 0.00000 0.00520 0.00573 -3.56646 Z57 3.09892 -0.00001 0.00000 0.00381 0.00134 3.10026 X58 3.71645 0.00009 0.00000 0.01247 0.01288 3.72933 Y58 -2.41906 0.00001 0.00000 -0.00059 -0.00074 -2.41980 Z58 3.76044 -0.00001 0.00000 0.00178 0.00167 3.76211 X59 10.61965 -0.00002 0.00000 0.00831 0.00764 10.62729 Y59 -0.23255 0.00001 0.00000 0.00971 0.01080 -0.22175 Z59 2.70317 0.00000 0.00000 0.00194 -0.00263 2.70053 X60 9.19791 -0.00001 0.00000 0.00221 0.00104 9.19894 Y60 3.54507 -0.00003 0.00000 0.00753 0.00837 3.55344 Z60 3.02143 -0.00001 0.00000 -0.00218 -0.00602 3.01541 X61 10.01417 -0.00006 0.00000 0.01257 0.01239 10.02656 Y61 -2.79680 0.00001 0.00000 0.00888 0.00986 -2.78694 Z61 2.71558 -0.00001 0.00000 0.00391 -0.00016 2.71542 X62 7.05529 0.00000 0.00000 0.01688 0.01741 7.07270 Y62 -5.56155 0.00003 0.00000 0.00452 0.00496 -5.55659 Z62 3.02240 0.00000 0.00000 0.00548 0.00340 3.02580 X63 12.54768 -0.00007 0.00000 0.00727 0.00628 12.55396 Y63 0.36536 -0.00002 0.00000 0.01244 0.01388 0.37924 Z63 2.36317 0.00000 0.00000 0.00205 -0.00377 2.35941 X64 11.47715 -0.00003 0.00000 0.01485 0.01472 11.49186 Y64 -4.19136 0.00003 0.00000 0.01106 0.01230 -4.17906 Z64 2.38561 0.00000 0.00000 0.00564 0.00070 2.38631 X65 -7.01374 0.00000 0.00000 -0.00682 -0.00741 -7.02115 Y65 -5.37103 -0.00002 0.00000 0.00327 0.00101 -5.37002 Z65 1.33759 0.00001 0.00000 -0.02513 -0.01831 1.31928 X66 2.11140 0.00002 0.00000 0.00569 0.00303 2.11443 Y66 -6.80317 -0.00006 0.00000 0.00004 -0.00069 -6.80385 Z66 -2.40168 -0.00001 0.00000 0.00942 0.01053 -2.39115 X67 -5.14069 -0.00003 0.00000 -0.01556 -0.01470 -5.15539 Y67 -5.58355 0.00000 0.00000 -0.00920 -0.01101 -5.59456 Z67 3.55899 -0.00002 0.00000 -0.01978 -0.01412 3.54488 X68 -4.45800 -0.00003 0.00000 -0.02075 -0.01943 -4.47742 Y68 -7.52977 0.00006 0.00000 -0.01114 -0.01282 -7.54259 Z68 3.71681 -0.00001 0.00000 -0.02431 -0.01900 3.69782 X69 -3.51608 -0.00008 0.00000 -0.01200 -0.01153 -3.52761 Y69 -4.34764 -0.00006 0.00000 -0.01221 -0.01373 -4.36138 Z69 3.29637 0.00002 0.00000 -0.00963 -0.00506 3.29131 X70 -6.07464 0.00003 0.00000 -0.02061 -0.01872 -6.09335 Y70 -5.08378 -0.00002 0.00000 -0.01328 -0.01518 -5.09896 Z70 5.33590 -0.00010 0.00000 -0.02168 -0.01545 5.32046 X71 -5.75068 -0.00003 0.00000 0.00051 -0.00148 -5.75216 Y71 -6.23215 0.00001 0.00000 0.01126 0.00912 -6.22302 Z71 -1.13502 0.00001 0.00000 -0.02362 -0.01755 -1.15257 X72 -4.12272 -0.00006 0.00000 0.00388 0.00139 -4.12132 Y72 -5.06022 -0.00003 0.00000 0.01005 0.00819 -5.05203 Z72 -1.57794 0.00002 0.00000 -0.01305 -0.00808 -1.58601 X73 -5.11114 -0.00002 0.00000 -0.00376 -0.00528 -5.11642 Y73 -8.19156 0.00004 0.00000 0.00954 0.00753 -8.18403 Z73 -0.95756 -0.00001 0.00000 -0.02931 -0.02356 -0.98112 X74 -7.09474 0.00007 0.00000 0.00653 0.00352 -7.09122 Y74 -6.13510 0.00000 0.00000 0.01995 0.01749 -6.11761 Z74 -2.70510 0.00009 0.00000 -0.02767 -0.02076 -2.72587 X75 0.89902 -0.00001 0.00000 -0.00150 -0.00249 0.89653 Y75 -6.85565 -0.00002 0.00000 0.00981 0.00897 -6.84667 Z75 0.24486 -0.00001 0.00000 0.00604 0.00792 0.25278 X76 2.36134 -0.00001 0.00000 -0.00531 -0.00534 2.35600 Y76 -7.01945 0.00000 0.00000 0.01254 0.01205 -7.00740 Z76 1.69979 -0.00003 0.00000 0.01003 0.01100 1.71079 X77 -0.21236 0.00001 0.00000 -0.00005 -0.00113 -0.21349 Y77 -5.16449 0.00010 0.00000 0.01249 0.01146 -5.15303 Z77 0.60539 -0.00003 0.00000 -0.00245 0.00006 0.60545 X78 -0.35293 0.00001 0.00000 -0.00397 -0.00454 -0.35747 Y78 -8.49278 0.00003 0.00000 0.01202 0.01096 -8.48182 Z78 0.41104 0.00000 0.00000 0.00785 0.01061 0.42165 X79 0.07680 0.00001 0.00000 0.01140 0.00738 0.08418 Y79 -6.60991 0.00001 0.00000 -0.00755 -0.00875 -6.61865 Z79 -4.47388 0.00001 0.00000 0.00361 0.00600 -4.46788 X80 -0.97370 0.00003 0.00000 0.01108 0.00683 -0.96687 Y80 -4.84525 -0.00009 0.00000 -0.00730 -0.00869 -4.85394 Z80 -4.33123 0.00000 0.00000 -0.00526 -0.00229 -4.33352 X81 0.95457 -0.00001 0.00000 0.01651 0.01134 0.96591 Y81 -6.70716 0.00000 0.00000 -0.01395 -0.01507 -6.72223 Z81 -6.34413 0.00008 0.00000 0.00667 0.00850 -6.33563 X82 -1.25961 0.00002 0.00000 0.01095 0.00733 -1.25228 Y82 -8.17869 0.00003 0.00000 -0.00678 -0.00823 -8.18692 Z82 -4.30501 0.00000 0.00000 0.00537 0.00868 -4.29633 X83 -9.21609 -0.00002 0.00000 -0.01144 -0.01136 -9.22745 Y83 -7.17842 0.00001 0.00000 0.00478 0.00213 -7.17630 Z83 1.88096 -0.00003 0.00000 -0.04112 -0.03281 1.84814 X84 -10.19317 0.00004 0.00000 -0.01623 -0.01512 -10.20829 Y84 -6.70730 -0.00002 0.00000 -0.00235 -0.00510 -6.71240 Z84 3.64128 -0.00009 0.00000 -0.04229 -0.03338 3.60790 X85 -10.60028 0.00007 0.00000 -0.00631 -0.00720 -10.60748 Y85 -7.19892 0.00000 0.00000 0.01483 0.01185 -7.18707 Z85 0.34516 0.00008 0.00000 -0.04529 -0.03611 0.30905 X86 -8.47247 -0.00002 0.00000 -0.01543 -0.01487 -8.48734 Y86 -9.09663 0.00005 0.00000 0.00272 0.00022 -9.09640 Z86 2.07385 -0.00002 0.00000 -0.04837 -0.04044 2.03340 X87 3.50229 0.00001 0.00000 0.00700 0.00458 3.50687 Y87 -9.32227 0.00000 0.00000 -0.00063 -0.00111 -9.32338 Z87 -2.76654 0.00001 0.00000 0.02274 0.02309 -2.74346 X88 2.14572 0.00005 0.00000 0.00701 0.00501 2.15073 Y88 -10.86794 0.00008 0.00000 0.00025 -0.00048 -10.86842 Z88 -2.56778 0.00001 0.00000 0.02681 0.02809 -2.53969 X89 4.35246 -0.00002 0.00000 0.01067 0.00710 4.35957 Y89 -9.48037 0.00000 0.00000 -0.00866 -0.00907 -9.48944 Z89 -4.64416 0.00010 0.00000 0.02547 0.02528 -4.61887 X90 4.98127 -0.00005 0.00000 0.00424 0.00277 4.98405 Y90 -9.59886 0.00001 0.00000 0.00590 0.00576 -9.59310 Z90 -1.34793 -0.00006 0.00000 0.02641 0.02584 -1.32209 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.167481 0.001800 NO RMS Displacement 0.016850 0.001200 NO Predicted change in Energy=-1.582710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.433426 0.494337 -0.085306 2 17 0 1.554145 1.375999 3.534696 3 8 0 -0.335858 -0.875060 0.885481 4 8 0 1.964603 -0.626061 -0.178412 5 7 0 -0.899847 1.705793 0.637595 6 7 0 1.513142 2.072796 -0.086198 7 6 0 -1.607618 -1.070373 1.152826 8 6 0 -2.083565 -2.396673 1.367734 9 6 0 -3.419843 -2.544963 1.693113 10 1 0 -3.814287 -3.540000 1.852732 11 6 0 -4.309788 -1.468521 1.828449 12 6 0 -3.853496 -0.194849 1.625975 13 1 0 -4.515096 0.658940 1.720188 14 6 0 -2.509113 0.016083 1.267233 15 6 0 -2.045797 1.355439 1.125984 16 1 0 -2.711461 2.132675 1.495386 17 6 0 -0.423873 3.087434 0.857010 18 1 0 0.016342 3.077172 1.862421 19 6 0 -1.455598 4.206438 0.763985 20 1 0 -2.253249 4.073951 1.496863 21 1 0 -1.916555 4.203025 -0.230475 22 6 0 -0.765646 5.550405 1.019708 23 1 0 -0.414934 5.577350 2.057761 24 1 0 -1.492425 6.358286 0.908790 25 6 0 0.416929 5.771979 0.078556 26 1 0 0.919617 6.711501 0.318697 27 1 0 0.050310 5.861869 -0.950575 28 6 0 1.428274 4.623123 0.148238 29 1 0 2.217484 4.797833 -0.586501 30 1 0 1.894667 4.586627 1.139824 31 6 0 0.713553 3.306588 -0.125773 32 1 0 0.289750 3.355424 -1.136711 33 6 0 2.804412 2.107115 -0.175038 34 1 0 3.279580 3.085179 -0.186010 35 6 0 3.691286 1.000599 -0.292363 36 6 0 5.070184 1.288058 -0.408238 37 1 0 5.398681 2.320761 -0.355388 38 6 0 5.967868 0.275049 -0.592996 39 6 0 5.496744 -1.047518 -0.689291 40 1 0 6.230415 -1.824239 -0.863181 41 6 0 4.164653 -1.394134 -0.582598 42 6 0 3.219930 -0.340047 -0.346909 43 8 0 -0.085917 0.391144 -1.585245 44 1 0 7.027503 0.478530 -0.682939 45 1 0 -5.344826 -1.653730 2.086116 46 6 0 -2.323605 1.476195 -2.086081 47 6 0 -1.100002 1.340064 -2.756342 48 1 0 -2.559060 2.459274 -1.689455 49 1 0 -0.521806 2.258040 -2.801274 50 6 0 -0.890118 0.461209 -3.958093 51 1 0 -1.472039 -0.456821 -3.923850 52 1 0 -1.183597 1.021928 -4.849817 53 1 0 0.168390 0.212226 -4.048281 54 6 0 -3.315622 0.467228 -1.876871 55 6 0 -3.015358 -0.910311 -1.871118 56 6 0 -4.637865 0.872016 -1.601132 57 6 0 -4.013920 -1.840722 -1.646610 58 1 0 -1.992085 -1.240880 -1.994478 59 6 0 -5.635086 -0.064574 -1.413425 60 1 0 -4.869079 1.930821 -1.560699 61 6 0 -5.324341 -1.423504 -1.436081 62 1 0 -3.769263 -2.895499 -1.618681 63 1 0 -6.652604 0.256885 -1.227594 64 1 0 -6.103269 -2.157890 -1.268087 65 6 0 3.691015 -2.845212 -0.729350 66 6 0 -1.143471 -3.599121 1.235630 67 6 0 2.700830 -2.946570 -1.906312 68 1 0 2.336505 -3.974630 -1.997282 69 1 0 1.843144 -2.290938 -1.763637 70 1 0 3.196750 -2.677120 -2.844099 71 6 0 3.019643 -3.306712 0.575240 72 1 0 2.160346 -2.684970 0.812756 73 1 0 2.677604 -4.341658 0.474359 74 1 0 3.730119 -3.263332 1.406930 75 6 0 -0.501797 -3.610546 -0.164908 76 1 0 -1.276025 -3.683500 -0.935774 77 1 0 0.089940 -2.715494 -0.343333 78 1 0 0.157068 -4.478310 -0.264594 79 6 0 -0.066509 -3.518214 2.333431 80 1 0 0.494446 -2.586600 2.270976 81 1 0 -0.531482 -3.580894 3.322095 82 1 0 0.636173 -4.350800 2.232609 83 6 0 4.852964 -3.804175 -1.021464 84 1 0 5.371501 -3.551706 -1.951099 85 1 0 5.584763 -3.822199 -0.208553 86 1 0 4.455797 -4.817111 -1.129317 87 6 0 -1.886952 -4.930397 1.409601 88 1 0 -1.173824 -5.750568 1.291839 89 1 0 -2.336731 -5.026262 2.401946 90 1 0 -2.670818 -5.061178 0.657540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0902412 0.0721747 0.0535927 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7005.6604500109 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7005.5471603127 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001537 -0.002043 0.000749 Ang= -0.31 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79443948. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 5135. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2836 516. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 5135. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 3263 1711. Error on total polarization charges = 0.02268 SCF Done: E(RwB97XD) = -3383.94054374 A.U. after 17 cycles NFock= 17 Conv=0.99D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000034260 -0.000006173 0.000012939 2 17 0.000075581 -0.000031660 -0.000102607 3 8 -0.000058292 0.000008646 -0.000022225 4 8 0.000024453 0.000001112 0.000005090 5 7 0.000048452 0.000001287 0.000011958 6 7 0.000017248 0.000021707 0.000065814 7 6 -0.000004880 0.000009757 0.000006957 8 6 0.000013998 -0.000001354 -0.000001989 9 6 -0.000009897 0.000000018 0.000002510 10 1 0.000002972 -0.000003217 0.000002400 11 6 0.000001872 0.000000724 -0.000006777 12 6 -0.000006206 0.000011607 0.000004015 13 1 -0.000002664 0.000002312 -0.000004638 14 6 -0.000001394 0.000004612 -0.000003383 15 6 -0.000005565 0.000001553 0.000001039 16 1 -0.000004546 -0.000006095 0.000001389 17 6 -0.000014179 -0.000013766 0.000008015 18 1 -0.000001184 0.000021827 0.000014337 19 6 -0.000011857 -0.000001307 -0.000010008 20 1 0.000011153 -0.000005103 -0.000014963 21 1 0.000005393 -0.000008025 0.000019745 22 6 0.000004941 -0.000003649 0.000004279 23 1 -0.000008955 0.000001780 -0.000016730 24 1 0.000002661 0.000000610 0.000002855 25 6 -0.000019414 -0.000005133 0.000004437 26 1 -0.000010284 0.000007666 0.000005253 27 1 0.000006593 -0.000000553 0.000022407 28 6 0.000004492 0.000007061 0.000005836 29 1 -0.000014797 -0.000002659 0.000015231 30 1 -0.000008545 -0.000000478 -0.000005496 31 6 -0.000010238 -0.000009647 0.000008609 32 1 -0.000000903 0.000002748 0.000004678 33 6 -0.000010468 -0.000008362 -0.000004481 34 1 -0.000001459 0.000005028 0.000003409 35 6 0.000007977 -0.000001721 0.000005125 36 6 0.000007284 0.000009477 0.000003276 37 1 -0.000001933 0.000004882 0.000001144 38 6 -0.000015532 -0.000018195 0.000001815 39 6 -0.000013327 0.000001281 -0.000000645 40 1 -0.000013282 -0.000012006 -0.000002479 41 6 0.000005548 -0.000010132 -0.000002699 42 6 0.000004940 0.000015331 -0.000006574 43 8 0.000000936 -0.000003790 -0.000006718 44 1 -0.000017638 0.000000129 -0.000000453 45 1 -0.000006417 0.000000745 -0.000001684 46 6 -0.000002473 0.000012475 -0.000004488 47 6 0.000006497 0.000000475 -0.000002873 48 1 0.000006467 0.000013430 -0.000011134 49 1 -0.000002749 0.000008566 0.000001990 50 6 -0.000011788 -0.000001424 -0.000007469 51 1 0.000016389 -0.000020469 0.000001137 52 1 0.000010013 0.000013580 0.000020036 53 1 0.000010202 0.000000583 -0.000001250 54 6 0.000013973 0.000009402 -0.000006502 55 6 -0.000000059 -0.000002254 -0.000005215 56 6 -0.000006585 0.000007465 -0.000012129 57 6 0.000013228 0.000004124 -0.000003350 58 1 -0.000000698 0.000002474 -0.000000206 59 6 0.000005680 0.000011508 -0.000014124 60 1 0.000003239 0.000015914 -0.000008943 61 6 0.000000863 -0.000005235 -0.000001406 62 1 0.000008072 -0.000006823 -0.000001653 63 1 0.000001919 0.000007120 -0.000010152 64 1 0.000006332 -0.000000128 -0.000007247 65 6 -0.000002110 0.000006304 -0.000007520 66 6 0.000008888 0.000004840 0.000005858 67 6 0.000000969 -0.000009136 0.000006620 68 1 0.000000298 -0.000012402 0.000000674 69 1 0.000008683 0.000006944 -0.000001277 70 1 -0.000011927 -0.000002218 0.000012477 71 6 0.000002333 -0.000003581 0.000000786 72 1 0.000020322 0.000013613 -0.000006199 73 1 0.000012248 -0.000011326 0.000002065 74 1 -0.000012577 0.000001217 -0.000024274 75 6 0.000003521 -0.000001345 0.000015967 76 1 -0.000001305 -0.000002209 0.000013894 77 1 -0.000016248 0.000031959 0.000004091 78 1 -0.000013737 -0.000004644 0.000007931 79 6 -0.000003996 -0.000015555 0.000001591 80 1 -0.000013337 0.000021002 0.000003201 81 1 0.000008566 -0.000009963 -0.000015429 82 1 0.000000507 -0.000010640 0.000007047 83 6 0.000000528 -0.000012401 -0.000001062 84 1 -0.000013091 -0.000001202 0.000009990 85 1 -0.000017621 -0.000002049 -0.000029139 86 1 -0.000001471 -0.000013194 -0.000006167 87 6 -0.000002265 -0.000014219 0.000014560 88 1 -0.000000408 -0.000012582 0.000013848 89 1 0.000012085 -0.000004978 -0.000011689 90 1 0.000014244 -0.000001898 0.000027119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102607 RMS 0.000014036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 19 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 0.00010 0.00013 0.00029 0.00036 Eigenvalues --- 0.00055 0.00066 0.00075 0.00080 0.00107 Eigenvalues --- 0.00118 0.00132 0.00150 0.00165 0.00168 Eigenvalues --- 0.00176 0.00194 0.00222 0.00263 0.00276 Eigenvalues --- 0.00292 0.00313 0.00334 0.00348 0.00373 Eigenvalues --- 0.00434 0.00443 0.00491 0.00509 0.00560 Eigenvalues --- 0.00573 0.00586 0.00636 0.00672 0.00776 Eigenvalues --- 0.00804 0.00866 0.00919 0.00977 0.01110 Eigenvalues --- 0.01190 0.01254 0.01280 0.01301 0.01329 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01964 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03297 0.03357 0.03530 0.03629 Eigenvalues --- 0.03723 0.03869 0.04037 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05743 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06578 0.06728 0.06773 0.06819 0.06977 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07894 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10666 0.10769 Eigenvalues --- 0.10834 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13424 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16954 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18388 0.18413 0.18421 0.19581 0.19928 Eigenvalues --- 0.19949 0.20092 0.20505 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28964 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32800 0.36529 Eigenvalues --- 0.37391 0.39415 0.40762 0.41311 0.41815 Eigenvalues --- 0.42231 0.42440 0.44040 0.45411 0.45982 Eigenvalues --- 0.47639 0.48651 0.49442 0.51547 0.52269 Eigenvalues --- 0.54221 0.59162 0.60359 0.61310 0.62004 Eigenvalues --- 0.62764 0.63272 0.66211 0.67153 0.67476 Eigenvalues --- 0.67608 0.68128 0.68376 0.70730 0.70935 Eigenvalues --- 0.70996 0.72041 0.72577 0.74056 0.75687 Eigenvalues --- 0.76301 0.76924 0.77206 0.79050 0.79935 Eigenvalues --- 0.80254 0.80685 0.80887 0.81128 0.81417 Eigenvalues --- 0.81471 0.82446 0.82930 0.83170 0.83819 Eigenvalues --- 0.83902 0.84606 0.85288 0.85644 0.86802 Eigenvalues --- 0.87228 0.87392 0.87455 0.87613 0.88372 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00213 1.01058 1.01387 1.07642 Eigenvalues --- 1.07782 1.08255 1.08681 1.09072 1.10476 Eigenvalues --- 1.14953 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29333 1.29901 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46787 -0.39875 0.39376 -0.32973 Y43 Z46 Z48 Y46 Z4 1 0.24500 -0.10187 0.08847 -0.08678 0.07804 RFO step: Lambda0=1.426919694D-10 Lambda=-2.87693320D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 TrRot= 0.000944 0.000566 -0.001169 -0.198659 -0.000156 0.198613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.82989 -0.00003 0.00000 -0.00358 -0.00262 -0.83250 Y1 0.92075 -0.00001 0.00000 -0.00540 -0.00479 0.91597 Z1 0.17994 0.00001 0.00000 0.01045 0.00913 0.18907 X2 -2.92551 0.00008 0.00000 0.07429 0.07638 -2.84913 Y2 2.66919 -0.00003 0.00000 0.02180 0.02229 2.69148 Z2 -6.64715 -0.00010 0.00000 -0.04957 -0.05125 -6.69841 X3 0.61391 -0.00006 0.00000 -0.00721 -0.00609 0.60782 Y3 -1.65536 0.00001 0.00000 -0.00858 -0.00809 -1.66345 Z3 -1.67870 -0.00002 0.00000 0.01151 0.01048 -1.66822 X4 -3.73477 0.00002 0.00000 -0.00657 -0.00573 -3.74050 Y4 -1.18299 0.00000 0.00000 -0.00129 -0.00054 -1.18353 Z4 0.32824 0.00001 0.00000 0.01019 0.00849 0.33672 X5 1.70426 0.00005 0.00000 -0.00544 -0.00418 1.70009 Y5 3.21093 0.00000 0.00000 -0.00588 -0.00543 3.20550 Z5 -1.15734 0.00001 0.00000 0.00307 0.00206 -1.15529 X6 -2.85462 0.00002 0.00000 -0.00220 -0.00111 -2.85573 Y6 3.91410 0.00002 0.00000 -0.00339 -0.00269 3.91141 Z6 0.20885 0.00007 0.00000 0.01087 0.00914 0.21799 X7 3.01621 0.00000 0.00000 -0.00836 -0.00718 3.00903 Y7 -2.03178 0.00001 0.00000 -0.00823 -0.00787 -2.03964 Z7 -2.18313 0.00001 0.00000 0.00560 0.00496 -2.17817 X8 3.90330 0.00001 0.00000 -0.00652 -0.00538 3.89792 Y8 -4.53844 0.00000 0.00000 -0.00894 -0.00863 -4.54706 Z8 -2.61366 0.00000 0.00000 0.01327 0.01284 -2.60082 X9 6.42820 -0.00001 0.00000 -0.00940 -0.00819 6.42002 Y9 -4.82550 0.00000 0.00000 -0.00791 -0.00774 -4.83323 Z9 -3.22659 0.00000 0.00000 0.00112 0.00108 -3.22551 X10 7.16434 0.00000 0.00000 -0.00870 -0.00752 7.15683 Y10 -6.70648 0.00000 0.00000 -0.00843 -0.00829 -6.71478 Z10 -3.54640 0.00000 0.00000 0.00561 0.00574 -3.54067 X11 8.12107 0.00000 0.00000 -0.01361 -0.01227 8.10881 Y11 -2.79762 0.00000 0.00000 -0.00659 -0.00650 -2.80412 Z11 -3.45787 -0.00001 0.00000 -0.01689 -0.01674 -3.47461 X12 7.27066 -0.00001 0.00000 -0.01459 -0.01320 7.25746 Y12 -0.39035 0.00001 0.00000 -0.00620 -0.00605 -0.39641 Z12 -3.05180 0.00000 0.00000 -0.02133 -0.02138 -3.07318 X13 8.52967 0.00000 0.00000 -0.01741 -0.01592 8.51375 Y13 1.21826 0.00000 0.00000 -0.00522 -0.00514 1.21312 Z13 -3.21059 0.00000 0.00000 -0.03327 -0.03318 -3.24377 X14 4.73093 0.00000 0.00000 -0.01143 -0.01012 4.72081 Y14 0.01450 0.00000 0.00000 -0.00694 -0.00666 0.00784 Z14 -2.37462 0.00000 0.00000 -0.00929 -0.00974 -2.38436 X15 3.86812 -0.00001 0.00000 -0.01092 -0.00955 3.85857 Y15 2.54715 0.00000 0.00000 -0.00697 -0.00665 2.54051 Z15 -2.08297 0.00000 0.00000 -0.00863 -0.00929 -2.09226 X16 5.13508 0.00000 0.00000 -0.01457 -0.01302 5.12206 Y16 4.01649 -0.00001 0.00000 -0.00740 -0.00715 4.00934 Z16 -2.76326 0.00000 0.00000 -0.01630 -0.01681 -2.78008 X17 0.81929 -0.00001 0.00000 -0.00361 -0.00216 0.81713 Y17 5.83072 -0.00001 0.00000 -0.00421 -0.00372 5.82700 Z17 -1.54643 0.00001 0.00000 0.00915 0.00793 -1.53850 X18 -0.00894 0.00000 0.00000 -0.00691 -0.00518 -0.01412 Y18 5.83551 0.00002 0.00000 0.00002 0.00048 5.83600 Z18 -3.44807 0.00001 0.00000 0.01050 0.00915 -3.43892 X19 2.77965 -0.00001 0.00000 -0.00057 0.00094 2.78060 Y19 7.93312 0.00000 0.00000 -0.00687 -0.00648 7.92664 Z19 -1.34484 -0.00001 0.00000 0.00900 0.00801 -1.33683 X20 4.28839 0.00001 0.00000 -0.00473 -0.00302 4.28537 Y20 7.68930 -0.00001 0.00000 -0.00506 -0.00477 7.68453 Z20 -2.72943 -0.00001 0.00000 0.00408 0.00333 -2.72609 X21 3.64698 0.00001 0.00000 0.00499 0.00621 3.65319 Y21 7.90250 -0.00001 0.00000 -0.01239 -0.01198 7.89052 Z21 0.53591 0.00002 0.00000 0.00634 0.00549 0.54140 X22 1.49009 0.00000 0.00000 0.00127 0.00296 1.49305 Y22 10.48456 0.00000 0.00000 -0.00399 -0.00355 10.48101 Z22 -1.80405 0.00000 0.00000 0.02004 0.01877 -1.78528 X23 0.83148 -0.00001 0.00000 -0.00523 -0.00323 0.82825 Y23 10.55941 0.00000 0.00000 0.00237 0.00279 10.56220 Z23 -3.76631 -0.00002 0.00000 0.02243 0.02106 -3.74525 X24 2.87105 0.00000 0.00000 0.00411 0.00583 2.87689 Y24 12.00173 0.00000 0.00000 -0.00652 -0.00614 11.99560 Z24 -1.57589 0.00000 0.00000 0.01970 0.01860 -1.55729 X25 -0.74593 -0.00002 0.00000 0.00773 0.00917 -0.73676 Y25 10.89644 -0.00001 0.00000 -0.00608 -0.00548 10.89095 Z25 -0.02554 0.00000 0.00000 0.02872 0.02711 0.00156 X26 -1.68568 -0.00001 0.00000 0.00934 0.01093 -1.67475 Y26 12.68147 0.00001 0.00000 -0.00297 -0.00234 12.67914 Z26 -0.46260 0.00001 0.00000 0.03802 0.03621 -0.42639 X27 -0.05608 0.00001 0.00000 0.01419 0.01534 -0.04074 Y27 11.04237 0.00000 0.00000 -0.01415 -0.01352 11.02885 Z27 1.92223 0.00002 0.00000 0.02708 0.02557 1.94779 X28 -2.66817 0.00000 0.00000 0.00375 0.00511 -2.66305 Y28 8.73697 0.00001 0.00000 -0.00234 -0.00166 8.73531 Z28 -0.18353 0.00001 0.00000 0.02689 0.02505 -0.15849 X29 -4.16054 -0.00001 0.00000 0.00790 0.00906 -4.15148 Y29 9.06045 0.00000 0.00000 -0.00502 -0.00423 9.05622 Z29 1.20543 0.00002 0.00000 0.03208 0.03000 1.23543 X30 -3.54617 -0.00001 0.00000 -0.00132 0.00033 -3.54585 Y30 8.69217 0.00000 0.00000 0.00578 0.00644 8.69862 Z30 -2.05966 -0.00001 0.00000 0.02906 0.02708 -2.03258 X31 -1.33159 -0.00001 0.00000 0.00128 0.00246 -1.32913 Y31 6.23676 -0.00001 0.00000 -0.00588 -0.00525 6.23151 Z31 0.31086 0.00001 0.00000 0.01506 0.01350 0.32436 X32 -0.53402 0.00000 0.00000 0.00552 0.00641 -0.52761 Y32 6.30491 0.00000 0.00000 -0.01350 -0.01284 6.29207 Z32 2.22365 0.00000 0.00000 0.01354 0.01210 2.23575 X33 -5.29472 -0.00001 0.00000 -0.00234 -0.00127 -5.29599 Y33 3.99001 -0.00001 0.00000 -0.00006 0.00076 3.99077 Z33 0.37273 0.00000 0.00000 0.00829 0.00619 0.37892 X34 -6.18302 0.00000 0.00000 0.00031 0.00146 -6.18156 Y34 5.84266 0.00001 0.00000 0.00117 0.00203 5.84469 Z34 0.41103 0.00000 0.00000 0.01046 0.00817 0.41920 X35 -6.98202 0.00001 0.00000 -0.00502 -0.00408 -6.98609 Y35 1.90563 0.00000 0.00000 0.00153 0.00243 1.90806 Z35 0.56939 0.00001 0.00000 0.00076 -0.00154 0.56786 X36 -9.58531 0.00001 0.00000 -0.00531 -0.00437 -9.58968 Y36 2.46021 0.00001 0.00000 0.00395 0.00497 2.46519 Z36 0.78903 0.00000 0.00000 -0.00876 -0.01146 0.77756 X37 -10.19566 0.00000 0.00000 -0.00289 -0.00185 -10.19751 Y37 4.41591 0.00000 0.00000 0.00475 0.00581 4.42171 Z37 0.70834 0.00000 0.00000 -0.00756 -0.01042 0.69792 X38 -11.29236 -0.00002 0.00000 -0.00869 -0.00788 -11.30024 Y38 0.55130 -0.00002 0.00000 0.00505 0.00616 0.55746 Z38 1.11492 0.00000 0.00000 -0.02011 -0.02302 1.09190 X39 -10.41551 -0.00001 0.00000 -0.01192 -0.01126 -10.42677 Y39 -1.95439 0.00000 0.00000 0.00380 0.00488 -1.94951 Z39 1.27250 0.00000 0.00000 -0.02186 -0.02456 1.24794 X40 -11.81025 -0.00001 0.00000 -0.01485 -0.01430 -11.82455 Y40 -3.41823 -0.00001 0.00000 0.00450 0.00565 -3.41258 Z40 1.58311 0.00000 0.00000 -0.03160 -0.03447 1.54864 X41 -7.90129 0.00001 0.00000 -0.01169 -0.01102 -7.91231 Y41 -2.62047 -0.00001 0.00000 0.00160 0.00256 -2.61791 Z41 1.06888 0.00000 0.00000 -0.01197 -0.01427 1.05461 X42 -6.10475 0.00000 0.00000 -0.00767 -0.00685 -6.11160 Y42 -0.63340 0.00002 0.00000 0.00059 0.00145 -0.63195 Z42 0.64773 -0.00001 0.00000 0.00019 -0.00189 0.64583 X43 0.14491 0.00000 0.00000 0.00123 0.00174 0.14665 Y43 0.69105 0.00000 0.00000 -0.00329 -0.00264 0.68841 Z43 3.01410 -0.00001 0.00000 0.00907 0.00790 3.02201 X44 -13.29307 -0.00002 0.00000 -0.00903 -0.00824 -13.30131 Y44 0.94454 0.00000 0.00000 0.00672 0.00792 0.95246 Z44 1.28505 0.00000 0.00000 -0.02814 -0.03137 1.25369 X45 10.07611 -0.00001 0.00000 -0.01585 -0.01444 10.06167 Y45 -3.15278 0.00000 0.00000 -0.00594 -0.00596 -3.15874 Z45 -3.94466 0.00000 0.00000 -0.02618 -0.02572 -3.97038 X46 4.38232 0.00000 0.00000 0.00012 0.00058 4.38290 Y46 2.70929 0.00001 0.00000 0.00610 0.00659 2.71588 Z46 3.99000 0.00000 0.00000 -0.00265 -0.00323 3.98677 X47 2.06624 0.00001 0.00000 0.00674 0.00699 2.07323 Y47 2.45099 0.00000 0.00000 -0.00649 -0.00585 2.44514 Z47 5.24942 0.00000 0.00000 0.00693 0.00600 5.25542 X48 4.83845 0.00001 0.00000 -0.01110 -0.01044 4.82801 Y48 4.57239 0.00001 0.00000 0.00974 0.01019 4.58257 Z48 3.26076 -0.00001 0.00000 -0.00012 -0.00069 3.26008 X49 0.98253 0.00000 0.00000 0.00102 0.00134 0.98387 Y49 4.19045 0.00001 0.00000 -0.01068 -0.00999 4.18045 Z49 5.35034 0.00000 0.00000 0.01760 0.01645 5.36679 X50 1.65646 -0.00001 0.00000 0.02229 0.02212 1.67858 Y50 0.76871 0.00000 0.00000 -0.01490 -0.01418 0.75453 Z50 7.50218 -0.00001 0.00000 0.00339 0.00245 7.50463 X51 2.74717 0.00002 0.00000 0.02942 0.02919 2.77635 Y51 -0.97110 -0.00002 0.00000 -0.01008 -0.00941 -0.98051 Z51 7.42147 0.00000 0.00000 -0.00509 -0.00580 7.41567 X52 2.21327 0.00001 0.00000 0.02387 0.02349 2.23676 Y52 1.80776 0.00001 0.00000 -0.01716 -0.01641 1.79135 Z52 9.19932 0.00002 0.00000 0.00436 0.00348 9.20279 X53 -0.34660 0.00001 0.00000 0.02481 0.02460 -0.32200 Y53 0.30696 0.00000 0.00000 -0.02393 -0.02311 0.28385 Z53 7.66385 0.00000 0.00000 0.00930 0.00807 7.67192 X54 6.24774 0.00001 0.00000 0.00724 0.00768 6.25542 Y54 0.79702 0.00001 0.00000 0.01598 0.01637 0.81340 Z54 3.57836 -0.00001 0.00000 -0.01480 -0.01504 3.56332 X55 5.66674 0.00000 0.00000 0.02077 0.02110 5.68783 Y55 -1.80288 0.00000 0.00000 0.01295 0.01337 -1.78951 Z55 3.53923 -0.00001 0.00000 -0.01378 -0.01403 3.52520 X56 8.75140 -0.00001 0.00000 0.00069 0.00124 8.75265 Y56 1.55422 0.00001 0.00000 0.02954 0.02980 1.58403 Z56 3.07009 -0.00001 0.00000 -0.02687 -0.02675 3.04334 X57 7.54535 0.00001 0.00000 0.02817 0.02848 7.57383 Y57 -3.56646 0.00000 0.00000 0.02304 0.02336 -3.54311 Z57 3.10026 0.00000 0.00000 -0.02244 -0.02234 3.07792 X58 3.72933 0.00000 0.00000 0.02499 0.02525 3.75458 Y58 -2.41980 0.00000 0.00000 0.00275 0.00326 -2.41653 Z58 3.76211 0.00000 0.00000 -0.00571 -0.00623 3.75588 X59 10.62729 0.00001 0.00000 0.00827 0.00879 10.63609 Y59 -0.22175 0.00001 0.00000 0.03969 0.03985 -0.18190 Z59 2.70053 -0.00001 0.00000 -0.03666 -0.03620 2.66433 X60 9.19894 0.00000 0.00000 -0.01018 -0.00953 9.18941 Y60 3.55344 0.00002 0.00000 0.03194 0.03218 3.58562 Z60 3.01541 -0.00001 0.00000 -0.02822 -0.02809 2.98731 X61 10.02656 0.00000 0.00000 0.02214 0.02254 10.04910 Y61 -2.78694 -0.00001 0.00000 0.03643 0.03662 -2.75032 Z61 2.71542 0.00000 0.00000 -0.03379 -0.03334 2.68208 X62 7.07270 0.00001 0.00000 0.03842 0.03866 7.11136 Y62 -5.55659 -0.00001 0.00000 0.02058 0.02091 -5.53568 Z62 3.02580 0.00000 0.00000 -0.02111 -0.02102 3.00478 X63 12.55396 0.00000 0.00000 0.00329 0.00390 12.55787 Y63 0.37924 0.00001 0.00000 0.05009 0.05016 0.42940 Z63 2.35941 -0.00001 0.00000 -0.04611 -0.04537 2.31403 X64 11.49186 0.00001 0.00000 0.02805 0.02844 11.52031 Y64 -4.17906 0.00000 0.00000 0.04440 0.04451 -4.13455 Z64 2.38631 -0.00001 0.00000 -0.04097 -0.04025 2.34606 X65 -7.02115 0.00000 0.00000 -0.01594 -0.01544 -7.03658 Y65 -5.37002 0.00001 0.00000 0.00013 0.00106 -5.36896 Z65 1.31928 -0.00001 0.00000 -0.01336 -0.01544 1.30384 X66 2.11443 0.00001 0.00000 -0.00201 -0.00101 2.11341 Y66 -6.80385 0.00000 0.00000 -0.01088 -0.01049 -6.81434 Z66 -2.39115 0.00001 0.00000 0.02864 0.02800 -2.36315 X67 -5.15539 0.00000 0.00000 -0.02797 -0.02782 -5.18321 Y67 -5.59456 -0.00001 0.00000 -0.00598 -0.00507 -5.59963 Z67 3.54488 0.00001 0.00000 -0.00388 -0.00567 3.53921 X68 -4.47742 0.00000 0.00000 -0.03087 -0.03083 -4.50826 Y68 -7.54259 -0.00001 0.00000 -0.00699 -0.00611 -7.54869 Z68 3.69782 0.00000 0.00000 -0.00388 -0.00551 3.69231 X69 -3.52761 0.00001 0.00000 -0.02538 -0.02514 -3.55274 Y69 -4.36138 0.00001 0.00000 -0.00703 -0.00620 -4.36757 Z69 3.29131 0.00000 0.00000 0.00640 0.00483 3.29614 X70 -6.09335 -0.00001 0.00000 -0.03668 -0.03678 -6.13013 Y70 -5.09896 0.00000 0.00000 -0.00814 -0.00714 -5.10610 Z70 5.32046 0.00001 0.00000 -0.00788 -0.00983 5.31063 X71 -5.75216 0.00000 0.00000 -0.00274 -0.00191 -5.75407 Y71 -6.22302 0.00000 0.00000 0.00395 0.00475 -6.21828 Z71 -1.15257 0.00000 0.00000 -0.00776 -0.00962 -1.16219 X72 -4.12132 0.00002 0.00000 0.00061 0.00157 -4.11975 Y72 -5.05203 0.00001 0.00000 0.00357 0.00427 -5.04775 Z72 -1.58601 -0.00001 0.00000 0.00402 0.00238 -1.58363 X73 -5.11642 0.00001 0.00000 -0.00509 -0.00436 -5.12078 Y73 -8.18403 -0.00001 0.00000 0.00319 0.00396 -8.18007 Z73 -0.98112 0.00000 0.00000 -0.00761 -0.00931 -0.99043 X74 -7.09122 -0.00001 0.00000 0.00653 0.00762 -7.08361 Y74 -6.11761 0.00000 0.00000 0.00786 0.00866 -6.10895 Z74 -2.72587 -0.00002 0.00000 -0.01544 -0.01750 -2.74337 X75 0.89653 0.00000 0.00000 -0.00260 -0.00201 0.89452 Y75 -6.84667 0.00000 0.00000 0.00114 0.00168 -6.84499 Z75 0.25278 0.00002 0.00000 0.02863 0.02781 0.28059 X76 2.35600 0.00000 0.00000 -0.00258 -0.00222 2.35377 Y76 -7.00740 0.00000 0.00000 0.01250 0.01302 -6.99438 Z76 1.71079 0.00001 0.00000 0.02989 0.02930 1.74009 X77 -0.21349 -0.00002 0.00000 -0.00721 -0.00659 -0.22008 Y77 -5.15303 0.00003 0.00000 -0.00022 0.00038 -5.15265 Z77 0.60545 0.00000 0.00000 0.01975 0.01871 0.62416 X78 -0.35747 -0.00001 0.00000 0.00150 0.00198 -0.35549 Y78 -8.48182 0.00000 0.00000 -0.00115 -0.00056 -8.48238 Z78 0.42165 0.00001 0.00000 0.03708 0.03611 0.45777 X79 0.08418 0.00000 0.00000 -0.00127 0.00005 0.08424 Y79 -6.61865 -0.00002 0.00000 -0.02615 -0.02572 -6.64437 Z79 -4.46788 0.00000 0.00000 0.02663 0.02568 -4.44220 X80 -0.96687 -0.00001 0.00000 -0.00204 -0.00066 -0.96754 Y80 -4.85394 0.00002 0.00000 -0.02555 -0.02507 -4.87902 Z80 -4.33352 0.00000 0.00000 0.01451 0.01334 -4.32018 X81 0.96591 0.00001 0.00000 -0.00015 0.00145 0.96736 Y81 -6.72223 -0.00001 0.00000 -0.03792 -0.03759 -6.75982 Z81 -6.33563 -0.00002 0.00000 0.02781 0.02700 -6.30863 X82 -1.25228 0.00000 0.00000 -0.00065 0.00057 -1.25170 Y82 -8.18692 -0.00001 0.00000 -0.02555 -0.02506 -8.21198 Z82 -4.29633 0.00001 0.00000 0.03623 0.03513 -4.26120 X83 -9.22745 0.00000 0.00000 -0.02072 -0.02038 -9.24783 Y83 -7.17630 -0.00001 0.00000 0.00115 0.00220 -7.17410 Z83 1.84814 0.00000 0.00000 -0.02967 -0.03203 1.81611 X84 -10.20829 -0.00001 0.00000 -0.02993 -0.02984 -10.23813 Y84 -6.71240 0.00000 0.00000 -0.00219 -0.00105 -6.71345 Z84 3.60790 0.00001 0.00000 -0.03392 -0.03645 3.57145 X85 -10.60748 -0.00002 0.00000 -0.01228 -0.01171 -10.61919 Y85 -7.18707 0.00000 0.00000 0.00649 0.00755 -7.17952 Z85 0.30905 -0.00003 0.00000 -0.03735 -0.03992 0.26913 X86 -8.48734 0.00000 0.00000 -0.02386 -0.02364 -8.51097 Y86 -9.09640 -0.00001 0.00000 -0.00014 0.00087 -9.09553 Z86 2.03340 -0.00001 0.00000 -0.03045 -0.03264 2.00077 X87 3.50687 0.00000 0.00000 0.00302 0.00395 3.51082 Y87 -9.32338 -0.00001 0.00000 -0.01044 -0.01012 -9.33350 Z87 -2.74346 0.00001 0.00000 0.04440 0.04405 -2.69941 X88 2.15073 0.00000 0.00000 0.00674 0.00757 2.15830 Y88 -10.86842 -0.00001 0.00000 -0.01189 -0.01150 -10.87991 Z88 -2.53969 0.00001 0.00000 0.05791 0.05741 -2.48228 X89 4.35957 0.00001 0.00000 0.00029 0.00150 4.36107 Y89 -9.48944 0.00000 0.00000 -0.02272 -0.02250 -9.51193 Z89 -4.61887 -0.00001 0.00000 0.04428 0.04407 -4.57480 X90 4.98405 0.00001 0.00000 0.00585 0.00655 4.99060 Y90 -9.59310 0.00000 0.00000 0.00338 0.00368 -9.58942 Z90 -1.32209 0.00003 0.00000 0.04411 0.04400 -1.27809 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.076380 0.001800 NO RMS Displacement 0.018224 0.001200 NO Predicted change in Energy=-1.537059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.433508 0.493687 -0.090750 2 17 0 1.505712 1.392528 3.562723 3 8 0 -0.327140 -0.882291 0.877821 4 8 0 1.972359 -0.616183 -0.183489 5 7 0 -0.905805 1.697053 0.636064 6 7 0 1.503959 2.079016 -0.089824 7 6 0 -1.597403 -1.084528 1.147228 8 6 0 -2.067320 -2.413878 1.356681 9 6 0 -3.401473 -2.569169 1.687424 10 1 0 -3.791030 -3.566691 1.843593 11 6 0 -4.295071 -1.497062 1.832513 12 6 0 -3.844996 -0.220600 1.633724 13 1 0 -4.509761 0.629976 1.734467 14 6 0 -2.503196 -0.002451 1.269737 15 6 0 -2.047284 1.339485 1.129533 16 1 0 -2.715463 2.112552 1.503132 17 6 0 -0.438428 3.081990 0.853707 18 1 0 0.002872 3.075549 1.858733 19 6 0 -1.477719 4.194070 0.760897 20 1 0 -2.272958 4.057630 1.495710 21 1 0 -1.940879 4.186026 -0.232515 22 6 0 -0.796190 5.543128 1.012359 23 1 0 -0.442933 5.574520 2.049452 24 1 0 -1.528743 6.345821 0.901725 25 6 0 0.382412 5.770776 0.067625 26 1 0 0.878995 6.714509 0.303966 27 1 0 0.012627 5.855226 -0.960872 28 6 0 1.402004 4.629308 0.138106 29 1 0 2.188582 4.807472 -0.598691 30 1 0 1.870563 4.598849 1.128894 31 6 0 0.695907 3.307209 -0.131225 32 1 0 0.270325 3.350523 -1.141665 33 6 0 2.795163 2.122119 -0.176331 34 1 0 3.263650 3.103407 -0.187327 35 6 0 3.689503 1.021294 -0.289906 36 6 0 5.067071 1.317508 -0.399520 37 1 0 5.388671 2.352361 -0.346242 38 6 0 5.972136 0.310023 -0.578425 39 6 0 5.509940 -1.015662 -0.675192 40 1 0 6.249474 -1.787960 -0.844016 41 6 0 4.179532 -1.370650 -0.574969 42 6 0 3.226830 -0.322332 -0.345560 43 8 0 -0.086745 0.389993 -1.590394 44 1 0 7.030909 0.520125 -0.663193 45 1 0 -5.328086 -1.687771 2.094210 46 6 0 -2.329307 1.468253 -2.085714 47 6 0 -1.108021 1.332657 -2.760344 48 1 0 -2.564415 2.451670 -1.689800 49 1 0 -0.531739 2.251620 -2.809811 50 6 0 -0.900768 0.451429 -3.960806 51 1 0 -1.481517 -0.467254 -3.923191 52 1 0 -1.197475 1.010080 -4.852822 53 1 0 0.157794 0.203496 -4.053615 54 6 0 -3.319774 0.458936 -1.871519 55 6 0 -3.019245 -0.918566 -1.867191 56 6 0 -4.640906 0.863465 -1.589941 57 6 0 -4.016836 -1.849244 -1.639489 58 1 0 -1.996349 -1.248859 -1.994413 59 6 0 -5.637192 -0.073334 -1.398444 60 1 0 -4.872105 1.922237 -1.548113 61 6 0 -5.326442 -1.432254 -1.423485 62 1 0 -3.771940 -2.904006 -1.612935 63 1 0 -6.653926 0.247932 -1.208026 64 1 0 -6.104638 -2.166796 -1.252781 65 6 0 3.716088 -2.824932 -0.722488 66 6 0 -1.123051 -3.612068 1.216155 67 6 0 2.733665 -2.933870 -1.905300 68 1 0 2.376492 -3.964345 -1.997352 69 1 0 1.870972 -2.283484 -1.768163 70 1 0 3.233400 -2.662169 -2.840421 71 6 0 3.039305 -3.289034 0.578323 72 1 0 2.174713 -2.672263 0.809482 73 1 0 2.704169 -4.326131 0.476290 74 1 0 3.744042 -3.240465 1.414645 75 6 0 -0.480016 -3.612550 -0.183857 76 1 0 -1.253303 -3.683048 -0.955934 77 1 0 0.109450 -2.714948 -0.356462 78 1 0 0.181419 -4.477832 -0.288239 79 6 0 -0.047710 -3.534314 2.315760 80 1 0 0.508670 -2.599392 2.260866 81 1 0 -0.513633 -3.606514 3.303349 82 1 0 0.659192 -4.362644 2.209705 83 6 0 4.885948 -3.776933 -1.005901 84 1 0 5.408651 -3.522723 -1.932741 85 1 0 5.612795 -3.788876 -0.188381 86 1 0 4.495991 -4.792602 -1.114440 87 6 0 -1.862128 -4.947150 1.380208 88 1 0 -1.146482 -5.764051 1.255147 89 1 0 -2.310646 -5.052730 2.372139 90 1 0 -2.646242 -5.074248 0.627720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0902011 0.0721183 0.0535565 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7003.8630180602 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7003.7497587041 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000399 0.000527 -0.002748 Ang= -0.32 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79536603. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 5125. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-14 for 5125 3056. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 5125. Iteration 1 A^-1*A deviation from orthogonality is 7.72D-15 for 5125 2926. Error on total polarization charges = 0.02272 SCF Done: E(RwB97XD) = -3383.94055064 A.U. after 16 cycles NFock= 16 Conv=0.97D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 0.000004892 0.000025191 -0.000025054 2 17 -0.000018719 0.000012615 -0.000000969 3 8 0.000022115 0.000014782 -0.000010376 4 8 0.000007008 -0.000002539 0.000005533 5 7 0.000009118 -0.000019628 0.000048266 6 7 0.000033899 -0.000020962 -0.000049538 7 6 -0.000011085 0.000003107 0.000002344 8 6 0.000001610 0.000002177 0.000001757 9 6 -0.000001097 -0.000001290 0.000000884 10 1 0.000001588 0.000003443 0.000001561 11 6 0.000001615 0.000004620 -0.000000523 12 6 0.000000175 0.000002481 0.000000501 13 1 -0.000000774 0.000001553 -0.000002766 14 6 -0.000002752 0.000001420 -0.000001904 15 6 -0.000000213 0.000004706 -0.000000469 16 1 -0.000001742 -0.000003144 -0.000001288 17 6 -0.000002297 -0.000004470 -0.000001607 18 1 -0.000009140 0.000008566 0.000031013 19 6 -0.000002903 0.000002448 -0.000001569 20 1 -0.000003603 0.000000492 0.000000474 21 1 -0.000002023 -0.000002164 0.000000433 22 6 -0.000005726 0.000000954 -0.000000882 23 1 -0.000002898 0.000000108 0.000000331 24 1 -0.000002210 0.000001681 0.000000124 25 6 -0.000003313 -0.000000013 -0.000000865 26 1 -0.000001955 0.000000423 0.000000713 27 1 -0.000001375 -0.000000637 0.000000317 28 6 -0.000003765 -0.000000916 0.000001162 29 1 -0.000000030 -0.000001538 0.000000129 30 1 -0.000001904 -0.000001713 0.000000849 31 6 -0.000004665 -0.000000950 -0.000001721 32 1 -0.000001426 0.000000645 -0.000001203 33 6 -0.000006516 -0.000022365 -0.000007608 34 1 -0.000004386 -0.000001183 0.000000754 35 6 0.000002933 -0.000005810 -0.000003093 36 6 -0.000014221 -0.000004534 0.000003546 37 1 -0.000003367 -0.000001486 0.000002481 38 6 0.000000698 -0.000002694 0.000001991 39 6 -0.000012054 0.000000526 0.000002319 40 1 -0.000000855 0.000000065 -0.000000370 41 6 0.000010411 -0.000005921 0.000001862 42 6 -0.000004634 -0.000003048 -0.000000075 43 8 -0.000005126 -0.000002400 0.000001370 44 1 -0.000012488 0.000000764 0.000002300 45 1 0.000000075 0.000001289 -0.000001457 46 6 -0.000000308 0.000010115 -0.000005020 47 6 0.000006068 0.000003606 -0.000006228 48 1 0.000001350 0.000005158 -0.000005961 49 1 -0.000000884 0.000004247 0.000001557 50 6 -0.000006124 -0.000015923 0.000013167 51 1 -0.000009700 0.000019422 0.000004323 52 1 -0.000001667 -0.000004599 -0.000005032 53 1 0.000028095 0.000005157 0.000001508 54 6 0.000004750 0.000003380 -0.000004494 55 6 -0.000000254 0.000003201 -0.000000333 56 6 -0.000002482 0.000005312 -0.000006591 57 6 0.000006517 0.000002272 -0.000001153 58 1 -0.000000918 0.000002043 0.000000078 59 6 0.000003744 0.000003042 -0.000006151 60 1 0.000001450 0.000005369 -0.000005207 61 6 -0.000000269 0.000000607 -0.000002608 62 1 0.000002027 -0.000002496 0.000000837 63 1 0.000001601 0.000002057 -0.000005771 64 1 0.000003008 -0.000001185 -0.000003251 65 6 -0.000002372 -0.000002684 0.000002080 66 6 0.000003823 -0.000003041 0.000003636 67 6 0.000002774 0.000000060 -0.000002649 68 1 0.000003560 -0.000005778 -0.000000272 69 1 -0.000003782 -0.000007052 0.000001622 70 1 -0.000004764 -0.000000982 0.000003336 71 6 0.000003055 0.000001944 -0.000001384 72 1 0.000000507 0.000001367 -0.000001414 73 1 0.000013213 -0.000008001 0.000002470 74 1 -0.000001149 -0.000000024 -0.000001760 75 6 0.000001552 0.000003399 0.000003662 76 1 -0.000001564 -0.000001136 0.000002731 77 1 0.000000209 0.000006302 0.000001504 78 1 -0.000008613 -0.000002745 0.000001983 79 6 -0.000000472 -0.000004437 -0.000000323 80 1 0.000001389 0.000008464 0.000004726 81 1 0.000001074 -0.000003864 0.000000653 82 1 -0.000000175 -0.000004721 0.000002330 83 6 0.000004323 0.000000457 -0.000004368 84 1 -0.000004838 -0.000001219 0.000003581 85 1 -0.000000322 -0.000000589 -0.000004136 86 1 0.000003326 -0.000005281 -0.000003159 87 6 0.000000244 -0.000000403 0.000005935 88 1 -0.000001116 -0.000004768 0.000006263 89 1 0.000003181 -0.000001310 0.000000910 90 1 0.000004061 0.000000609 0.000008693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049538 RMS 0.000007759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 20 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20861 0.00009 0.00011 0.00025 0.00036 Eigenvalues --- 0.00051 0.00060 0.00073 0.00080 0.00107 Eigenvalues --- 0.00118 0.00131 0.00149 0.00165 0.00167 Eigenvalues --- 0.00176 0.00195 0.00222 0.00263 0.00275 Eigenvalues --- 0.00291 0.00313 0.00334 0.00348 0.00373 Eigenvalues --- 0.00434 0.00442 0.00489 0.00510 0.00559 Eigenvalues --- 0.00572 0.00586 0.00636 0.00672 0.00776 Eigenvalues --- 0.00804 0.00866 0.00919 0.00976 0.01110 Eigenvalues --- 0.01190 0.01253 0.01280 0.01301 0.01329 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01964 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03296 0.03357 0.03530 0.03629 Eigenvalues --- 0.03723 0.03869 0.04037 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05743 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06977 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10666 0.10769 Eigenvalues --- 0.10834 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13424 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19581 0.19928 Eigenvalues --- 0.19950 0.20091 0.20504 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28964 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37391 0.39415 0.40764 0.41312 0.41814 Eigenvalues --- 0.42232 0.42439 0.44042 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49442 0.51547 0.52268 Eigenvalues --- 0.54222 0.59162 0.60362 0.61310 0.62004 Eigenvalues --- 0.62764 0.63274 0.66211 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70730 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74056 0.75687 Eigenvalues --- 0.76301 0.76924 0.77205 0.79050 0.79935 Eigenvalues --- 0.80254 0.80683 0.80887 0.81128 0.81416 Eigenvalues --- 0.81471 0.82445 0.82930 0.83169 0.83820 Eigenvalues --- 0.83901 0.84605 0.85288 0.85645 0.86802 Eigenvalues --- 0.87227 0.87391 0.87456 0.87613 0.88372 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14954 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29901 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46788 -0.39875 0.39375 -0.32973 Y43 Z46 Z48 Y46 Z4 1 0.24500 -0.10186 0.08847 -0.08678 0.07803 RFO step: Lambda0=9.822698210D-14 Lambda=-2.73802375D-06. Linear search not attempted -- option 19 set. TrRot= -0.000425 0.000180 -0.000337 -0.504414 0.000123 0.504435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83250 0.00000 0.00000 0.00019 -0.00023 -0.83274 Y1 0.91597 0.00003 0.00000 -0.00088 -0.00073 0.91523 Z1 0.18907 -0.00003 0.00000 0.00352 0.00332 0.19240 X2 -2.84913 -0.00002 0.00000 -0.02145 -0.02265 -2.87178 Y2 2.69148 0.00001 0.00000 0.00781 0.00832 2.69980 Z2 -6.69841 0.00000 0.00000 0.00662 0.00676 -6.69165 X3 0.60782 0.00002 0.00000 -0.00137 -0.00194 0.60588 Y3 -1.66345 0.00001 0.00000 -0.00036 -0.00007 -1.66352 Z3 -1.66822 -0.00001 0.00000 0.00179 0.00129 -1.66692 X4 -3.74050 0.00001 0.00000 -0.00044 -0.00081 -3.74130 Y4 -1.18353 0.00000 0.00000 -0.00100 -0.00092 -1.18445 Z4 0.33672 0.00001 0.00000 0.00584 0.00584 0.34256 X5 1.70009 0.00001 0.00000 -0.00002 -0.00064 1.69945 Y5 3.20550 -0.00002 0.00000 -0.00078 -0.00050 3.20501 Z5 -1.15529 0.00005 0.00000 0.00220 0.00187 -1.15341 X6 -2.85573 0.00003 0.00000 0.00016 -0.00033 -2.85606 Y6 3.91141 -0.00002 0.00000 -0.00161 -0.00150 3.90991 Z6 0.21799 -0.00005 0.00000 0.00146 0.00166 0.21965 X7 3.00903 -0.00001 0.00000 -0.00171 -0.00233 3.00671 Y7 -2.03964 0.00000 0.00000 -0.00093 -0.00056 -2.04020 Z7 -2.17817 0.00000 0.00000 0.00090 0.00012 -2.17806 X8 3.89792 0.00000 0.00000 -0.00122 -0.00182 3.89609 Y8 -4.54706 0.00000 0.00000 -0.00152 -0.00110 -4.54817 Z8 -2.60082 0.00000 0.00000 0.00563 0.00461 -2.59621 X9 6.42002 0.00000 0.00000 -0.00241 -0.00308 6.41694 Y9 -4.83323 0.00000 0.00000 -0.00155 -0.00104 -4.83428 Z9 -3.22551 0.00000 0.00000 0.00082 -0.00049 -3.22600 X10 7.15683 0.00000 0.00000 -0.00210 -0.00277 7.15406 Y10 -6.71478 0.00000 0.00000 -0.00190 -0.00137 -6.71614 Z10 -3.54067 0.00000 0.00000 0.00365 0.00215 -3.53852 X11 8.10881 0.00000 0.00000 -0.00401 -0.00475 8.10406 Y11 -2.80412 0.00000 0.00000 -0.00119 -0.00063 -2.80475 Z11 -3.47461 0.00000 0.00000 -0.00733 -0.00871 -3.48331 X12 7.25746 0.00000 0.00000 -0.00403 -0.00477 7.25269 Y12 -0.39641 0.00000 0.00000 -0.00079 -0.00028 -0.39669 Z12 -3.07318 0.00000 0.00000 -0.00961 -0.01075 -3.08392 X13 8.51375 0.00000 0.00000 -0.00489 -0.00569 8.50806 Y13 1.21312 0.00000 0.00000 -0.00064 -0.00009 1.21303 Z13 -3.24377 0.00000 0.00000 -0.01465 -0.01583 -3.25960 X14 4.72081 0.00000 0.00000 -0.00272 -0.00340 4.71740 Y14 0.00784 0.00000 0.00000 -0.00067 -0.00025 0.00759 Z14 -2.38436 0.00000 0.00000 -0.00489 -0.00573 -2.39009 X15 3.85857 0.00000 0.00000 -0.00246 -0.00316 3.85541 Y15 2.54051 0.00000 0.00000 -0.00078 -0.00039 2.54012 Z15 -2.09226 0.00000 0.00000 -0.00358 -0.00418 -2.09644 X16 5.12206 0.00000 0.00000 -0.00414 -0.00495 5.11711 Y16 4.00934 0.00000 0.00000 -0.00065 -0.00020 4.00914 Z16 -2.78008 0.00000 0.00000 -0.00643 -0.00708 -2.78715 X17 0.81713 0.00000 0.00000 0.00084 0.00013 0.81726 Y17 5.82700 0.00000 0.00000 0.00024 0.00053 5.82753 Z17 -1.53850 0.00000 0.00000 0.00598 0.00590 -1.53260 X18 -0.01412 -0.00001 0.00000 0.00085 -0.00007 -0.01419 Y18 5.83600 0.00001 0.00000 0.00412 0.00450 5.84050 Z18 -3.43892 0.00003 0.00000 0.00614 0.00616 -3.43276 X19 2.78060 0.00000 0.00000 0.00142 0.00069 2.78128 Y19 7.92664 0.00000 0.00000 -0.00060 -0.00028 7.92636 Z19 -1.33683 0.00000 0.00000 0.00995 0.00978 -1.32704 X20 4.28537 0.00000 0.00000 0.00206 0.00119 4.28656 Y20 7.68453 0.00000 0.00000 0.00108 0.00151 7.68604 Z20 -2.72609 0.00000 0.00000 0.01036 0.01002 -2.71608 X21 3.65319 0.00000 0.00000 0.00051 -0.00002 3.65317 Y21 7.89052 0.00000 0.00000 -0.00358 -0.00336 7.88716 Z21 0.54140 0.00000 0.00000 0.01029 0.01002 0.55142 X22 1.49305 -0.00001 0.00000 0.00227 0.00143 1.49448 Y22 10.48101 0.00000 0.00000 0.00046 0.00078 10.48179 Z22 -1.78528 0.00000 0.00000 0.01355 0.01367 -1.77161 X23 0.82825 0.00000 0.00000 0.00279 0.00174 0.82999 Y23 10.56220 0.00000 0.00000 0.00379 0.00421 10.56640 Z23 -3.74525 0.00000 0.00000 0.01350 0.01370 -3.73155 X24 2.87689 0.00000 0.00000 0.00264 0.00180 2.87869 Y24 11.99560 0.00000 0.00000 -0.00028 0.00005 11.99565 Z24 -1.55729 0.00000 0.00000 0.01634 0.01641 -1.54088 X25 -0.73676 0.00000 0.00000 0.00192 0.00127 -0.73549 Y25 10.89095 0.00000 0.00000 -0.00183 -0.00167 10.88928 Z25 0.00156 0.00000 0.00000 0.01368 0.01407 0.01563 X26 -1.67475 0.00000 0.00000 0.00265 0.00191 -1.67284 Y26 12.67914 0.00000 0.00000 -0.00078 -0.00061 12.67852 Z26 -0.42639 0.00000 0.00000 0.01651 0.01711 -0.40929 X27 -0.04074 0.00000 0.00000 0.00147 0.00103 -0.03971 Y27 11.02885 0.00000 0.00000 -0.00542 -0.00536 11.02349 Z27 1.94779 0.00000 0.00000 0.01411 0.01443 1.96222 X28 -2.66305 0.00000 0.00000 0.00125 0.00062 -2.66243 Y28 8.73531 0.00000 0.00000 -0.00096 -0.00083 8.73448 Z28 -0.15849 0.00000 0.00000 0.00944 0.00991 -0.14858 X29 -4.15148 0.00000 0.00000 0.00082 0.00034 -4.15114 Y29 9.05622 0.00000 0.00000 -0.00304 -0.00302 9.05321 Z29 1.23543 0.00000 0.00000 0.00949 0.01014 1.24557 X30 -3.54585 0.00000 0.00000 0.00192 0.00109 -3.54476 Y30 8.69862 0.00000 0.00000 0.00254 0.00277 8.70139 Z30 -2.03258 0.00000 0.00000 0.00905 0.00961 -2.02298 X31 -1.32913 0.00000 0.00000 0.00038 -0.00014 -1.32927 Y31 6.23151 0.00000 0.00000 -0.00208 -0.00195 6.22956 Z31 0.32436 0.00000 0.00000 0.00583 0.00600 0.33037 X32 -0.52761 0.00000 0.00000 -0.00047 -0.00078 -0.52839 Y32 6.29207 0.00000 0.00000 -0.00532 -0.00528 6.28679 Z32 2.23575 0.00000 0.00000 0.00626 0.00636 2.24211 X33 -5.29599 -0.00001 0.00000 -0.00025 -0.00072 -5.29671 Y33 3.99077 -0.00002 0.00000 -0.00123 -0.00119 3.98958 Z33 0.37892 -0.00001 0.00000 -0.00431 -0.00384 0.37508 X34 -6.18156 0.00000 0.00000 0.00012 -0.00038 -6.18194 Y34 5.84469 0.00000 0.00000 -0.00101 -0.00098 5.84371 Z34 0.41920 0.00000 0.00000 -0.00623 -0.00555 0.41365 X35 -6.98609 0.00000 0.00000 -0.00122 -0.00162 -6.98771 Y35 1.90806 -0.00001 0.00000 -0.00069 -0.00069 1.90736 Z35 0.56786 0.00000 0.00000 -0.00890 -0.00837 0.55949 X36 -9.58968 -0.00001 0.00000 -0.00191 -0.00231 -9.59199 Y36 2.46519 0.00000 0.00000 0.00000 -0.00006 2.46512 Z36 0.77756 0.00000 0.00000 -0.01844 -0.01760 0.75997 X37 -10.19751 0.00000 0.00000 -0.00125 -0.00170 -10.19921 Y37 4.42171 0.00000 0.00000 0.00008 0.00001 4.42172 Z37 0.69792 0.00000 0.00000 -0.02195 -0.02093 0.67699 X38 -11.30024 0.00000 0.00000 -0.00340 -0.00373 -11.30397 Y38 0.55746 0.00000 0.00000 0.00057 0.00045 0.55792 Z38 1.09190 0.00000 0.00000 -0.02334 -0.02243 1.06947 X39 -10.42677 -0.00001 0.00000 -0.00425 -0.00450 -10.43127 Y39 -1.94951 0.00000 0.00000 0.00054 0.00042 -1.94909 Z39 1.24794 0.00000 0.00000 -0.01852 -0.01785 1.23009 X40 -11.82455 0.00000 0.00000 -0.00561 -0.00580 -11.83035 Y40 -3.41258 0.00000 0.00000 0.00094 0.00078 -3.41180 Z40 1.54864 0.00000 0.00000 -0.02286 -0.02213 1.52651 X41 -7.91231 0.00001 0.00000 -0.00362 -0.00388 -7.91619 Y41 -2.61791 -0.00001 0.00000 -0.00010 -0.00015 -2.61806 Z41 1.05461 0.00000 0.00000 -0.00876 -0.00840 1.04621 X42 -6.11160 0.00000 0.00000 -0.00160 -0.00194 -6.11355 Y42 -0.63195 0.00000 0.00000 -0.00071 -0.00070 -0.63265 Z42 0.64583 0.00000 0.00000 -0.00363 -0.00334 0.64249 X43 0.14665 -0.00001 0.00000 0.00204 0.00192 0.14857 Y43 0.68841 0.00000 0.00000 0.00024 0.00024 0.68865 Z43 3.02201 0.00000 0.00000 0.00311 0.00280 3.02481 X44 -13.30131 -0.00001 0.00000 -0.00398 -0.00430 -13.30561 Y44 0.95246 0.00000 0.00000 0.00099 0.00082 0.95329 Z44 1.25369 0.00000 0.00000 -0.03093 -0.02978 1.22391 X45 10.06167 0.00000 0.00000 -0.00495 -0.00574 10.05592 Y45 -3.15874 0.00000 0.00000 -0.00127 -0.00065 -3.15939 Z45 -3.97038 0.00000 0.00000 -0.01103 -0.01263 -3.98301 X46 4.38290 0.00000 0.00000 0.00507 0.00501 4.38791 Y46 2.71588 0.00001 0.00000 0.00064 0.00068 2.71656 Z46 3.98677 -0.00001 0.00000 -0.00410 -0.00475 3.98202 X47 2.07323 0.00001 0.00000 0.00761 0.00770 2.08093 Y47 2.44514 0.00000 0.00000 -0.00140 -0.00149 2.44365 Z47 5.25542 -0.00001 0.00000 0.00016 -0.00025 5.25517 X48 4.82801 0.00000 0.00000 0.00244 0.00227 4.83029 Y48 4.58257 0.00001 0.00000 0.00130 0.00139 4.58396 Z48 3.26008 -0.00001 0.00000 -0.00394 -0.00452 3.25555 X49 0.98387 0.00000 0.00000 0.00719 0.00725 0.99112 Y49 4.18045 0.00000 0.00000 -0.00187 -0.00199 4.17846 Z49 5.36679 0.00000 0.00000 0.00361 0.00342 5.37021 X50 1.67858 -0.00001 0.00000 0.01301 0.01337 1.69196 Y50 0.75453 -0.00002 0.00000 -0.00271 -0.00294 0.75158 Z50 7.50463 0.00001 0.00000 0.00013 -0.00034 7.50429 X51 2.77635 -0.00001 0.00000 0.01398 0.01437 2.79072 Y51 -0.98051 0.00002 0.00000 -0.00198 -0.00218 -0.98269 Z51 7.41567 0.00000 0.00000 -0.00250 -0.00320 7.41247 X52 2.23676 0.00000 0.00000 0.01557 0.01610 2.25286 Y52 1.79135 0.00000 0.00000 -0.00299 -0.00331 1.78804 Z52 9.20279 -0.00001 0.00000 -0.00050 -0.00098 9.20182 X53 -0.32200 0.00003 0.00000 0.01362 0.01402 -0.30798 Y53 0.28385 0.00001 0.00000 -0.00407 -0.00436 0.27949 Z53 7.67192 0.00000 0.00000 0.00381 0.00353 7.67545 X54 6.25542 0.00000 0.00000 0.00606 0.00600 6.26142 Y54 0.81340 0.00000 0.00000 0.00255 0.00265 0.81604 Z54 3.56332 0.00000 0.00000 -0.00789 -0.00885 3.55447 X55 5.68783 0.00000 0.00000 0.00879 0.00878 5.69661 Y55 -1.78951 0.00000 0.00000 0.00194 0.00203 -1.78748 Z55 3.52520 0.00000 0.00000 -0.00622 -0.00727 3.51793 X56 8.75265 0.00000 0.00000 0.00430 0.00416 8.75681 Y56 1.58403 0.00001 0.00000 0.00509 0.00527 1.58930 Z56 3.04334 -0.00001 0.00000 -0.01286 -0.01404 3.02930 X57 7.57383 0.00001 0.00000 0.00994 0.00992 7.58375 Y57 -3.54311 0.00000 0.00000 0.00380 0.00396 -3.53915 Z57 3.07792 0.00000 0.00000 -0.00870 -0.01007 3.06785 X58 3.75458 0.00000 0.00000 0.00979 0.00981 3.76439 Y58 -2.41653 0.00000 0.00000 0.00005 0.00008 -2.41645 Z58 3.75588 0.00000 0.00000 -0.00282 -0.00370 3.75218 X59 10.63609 0.00000 0.00000 0.00550 0.00536 10.64145 Y59 -0.18190 0.00000 0.00000 0.00700 0.00725 -0.17466 Z59 2.66433 -0.00001 0.00000 -0.01580 -0.01729 2.64705 X60 9.18941 0.00000 0.00000 0.00204 0.00186 9.19127 Y60 3.58562 0.00001 0.00000 0.00554 0.00573 3.59136 Z60 2.98731 -0.00001 0.00000 -0.01441 -0.01552 2.97179 X61 10.04910 0.00000 0.00000 0.00836 0.00828 10.05738 Y61 -2.75032 0.00000 0.00000 0.00635 0.00658 -2.74374 Z61 2.68208 0.00000 0.00000 -0.01352 -0.01510 2.66697 X62 7.11136 0.00000 0.00000 0.01200 0.01202 7.12338 Y62 -5.53568 0.00000 0.00000 0.00327 0.00342 -5.53226 Z62 3.00478 0.00000 0.00000 -0.00718 -0.00861 2.99616 X63 12.55787 0.00000 0.00000 0.00415 0.00396 12.56183 Y63 0.42940 0.00000 0.00000 0.00895 0.00925 0.43865 Z63 2.31403 -0.00001 0.00000 -0.01984 -0.02150 2.29253 X64 11.52031 0.00000 0.00000 0.00926 0.00917 11.52948 Y64 -4.13455 0.00000 0.00000 0.00782 0.00810 -4.12645 Z64 2.34606 0.00000 0.00000 -0.01569 -0.01751 2.32854 X65 -7.03658 0.00000 0.00000 -0.00548 -0.00565 -7.04223 Y65 -5.36896 0.00000 0.00000 -0.00029 -0.00034 -5.36929 Z65 1.30384 0.00000 0.00000 -0.00440 -0.00430 1.29954 X66 2.11341 0.00000 0.00000 0.00037 -0.00017 2.11324 Y66 -6.81434 0.00000 0.00000 -0.00193 -0.00157 -6.81591 Z66 -2.36315 0.00000 0.00000 0.01384 0.01288 -2.35027 X67 -5.18321 0.00000 0.00000 -0.01294 -0.01287 -5.19608 Y67 -5.59963 0.00000 0.00000 -0.00010 -0.00024 -5.59986 Z67 3.53921 0.00000 0.00000 0.00180 0.00169 3.54090 X68 -4.50826 0.00000 0.00000 -0.01541 -0.01528 -4.52354 Y68 -7.54869 -0.00001 0.00000 -0.00067 -0.00081 -7.54950 Z68 3.69231 0.00000 0.00000 0.00575 0.00545 3.69776 X69 -3.55274 0.00000 0.00000 -0.01092 -0.01090 -3.56364 Y69 -4.36757 -0.00001 0.00000 -0.00196 -0.00206 -4.36963 Z69 3.29614 0.00000 0.00000 0.00574 0.00553 3.30166 X70 -6.13013 0.00000 0.00000 -0.01812 -0.01787 -6.14800 Y70 -5.10610 0.00000 0.00000 0.00248 0.00222 -5.10388 Z70 5.31063 0.00000 0.00000 -0.00167 -0.00164 5.30899 X71 -5.75407 0.00000 0.00000 0.00272 0.00230 -5.75177 Y71 -6.21828 0.00000 0.00000 -0.00159 -0.00146 -6.21973 Z71 -1.16219 0.00000 0.00000 0.00038 0.00029 -1.16190 X72 -4.11975 0.00000 0.00000 0.00302 0.00253 -4.11722 Y72 -5.04775 0.00000 0.00000 -0.00058 -0.00040 -5.04815 Z72 -1.58363 0.00000 0.00000 0.00447 0.00427 -1.57936 X73 -5.12078 0.00001 0.00000 0.00400 0.00364 -5.11715 Y73 -8.18007 -0.00001 0.00000 -0.00088 -0.00075 -8.18082 Z73 -0.99043 0.00000 0.00000 0.00421 0.00394 -0.98649 X74 -7.08361 0.00000 0.00000 0.00758 0.00699 -7.07662 Y74 -6.10895 0.00000 0.00000 -0.00412 -0.00392 -6.11288 Z74 -2.74337 0.00000 0.00000 -0.00392 -0.00386 -2.74723 X75 0.89452 0.00000 0.00000 0.00022 -0.00003 0.89449 Y75 -6.84499 0.00000 0.00000 0.00530 0.00548 -6.83952 Z75 0.28059 0.00000 0.00000 0.01394 0.01310 0.29370 X76 2.35377 0.00000 0.00000 0.00019 0.00009 2.35387 Y76 -6.99438 0.00000 0.00000 0.00919 0.00932 -6.98506 Z76 1.74009 0.00000 0.00000 0.01438 0.01337 1.75346 X77 -0.22008 0.00000 0.00000 -0.00026 -0.00051 -0.22059 Y77 -5.15265 0.00001 0.00000 0.00577 0.00591 -5.14674 Z77 0.62416 0.00000 0.00000 0.00978 0.00916 0.63332 X78 -0.35549 -0.00001 0.00000 0.00050 0.00031 -0.35518 Y78 -8.48238 0.00000 0.00000 0.00551 0.00566 -8.47672 Z78 0.45777 0.00000 0.00000 0.01822 0.01742 0.47518 X79 0.08424 0.00000 0.00000 0.00064 -0.00012 0.08412 Y79 -6.64437 0.00000 0.00000 -0.00955 -0.00911 -6.65348 Z79 -4.44220 0.00000 0.00000 0.01296 0.01222 -4.42997 X80 -0.96754 0.00000 0.00000 0.00072 -0.00006 -0.96760 Y80 -4.87902 0.00001 0.00000 -0.00899 -0.00858 -4.88759 Z80 -4.32018 0.00000 0.00000 0.00679 0.00627 -4.31391 X81 0.96736 0.00000 0.00000 0.00107 0.00011 0.96746 Y81 -6.75982 0.00000 0.00000 -0.01589 -0.01532 -6.77514 Z81 -6.30863 0.00000 0.00000 0.01356 0.01272 -6.29592 X82 -1.25170 0.00000 0.00000 0.00069 -0.00002 -1.25173 Y82 -8.21198 0.00000 0.00000 -0.00898 -0.00858 -8.22056 Z82 -4.26120 0.00000 0.00000 0.01806 0.01737 -4.24383 X83 -9.24783 0.00000 0.00000 -0.00785 -0.00793 -9.25576 Y83 -7.17410 0.00000 0.00000 0.00067 0.00055 -7.17355 Z83 1.81611 0.00000 0.00000 -0.01132 -0.01109 1.80503 X84 -10.23813 0.00000 0.00000 -0.01378 -0.01368 -10.25181 Y84 -6.71345 0.00000 0.00000 0.00161 0.00136 -6.71209 Z84 3.57145 0.00000 0.00000 -0.01487 -0.01451 3.55695 X85 -10.61919 0.00000 0.00000 -0.00253 -0.00278 -10.62197 Y85 -7.17952 0.00000 0.00000 0.00065 0.00059 -7.17893 Z85 0.26913 0.00000 0.00000 -0.01607 -0.01569 0.25344 X86 -8.51097 0.00000 0.00000 -0.00914 -0.00916 -8.52013 Y86 -9.09553 -0.00001 0.00000 0.00045 0.00033 -9.09520 Z86 2.00077 0.00000 0.00000 -0.00824 -0.00820 1.99257 X87 3.51082 0.00000 0.00000 0.00205 0.00153 3.51235 Y87 -9.33350 0.00000 0.00000 -0.00220 -0.00179 -9.33529 Z87 -2.69941 0.00001 0.00000 0.02254 0.02127 -2.67813 X88 2.15830 0.00000 0.00000 0.00341 0.00294 2.16125 Y88 -10.87991 0.00000 0.00000 -0.00241 -0.00204 -10.88195 Z88 -2.48228 0.00001 0.00000 0.02981 0.02859 -2.45369 X89 4.36107 0.00000 0.00000 0.00067 -0.00004 4.36102 Y89 -9.51193 0.00000 0.00000 -0.00919 -0.00865 -9.52058 Z89 -4.57480 0.00000 0.00000 0.02258 0.02121 -4.55359 X90 4.99060 0.00000 0.00000 0.00336 0.00300 4.99359 Y90 -9.58942 0.00000 0.00000 0.00469 0.00505 -9.58437 Z90 -1.27809 0.00001 0.00000 0.02248 0.02104 -1.25706 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.029775 0.001800 NO RMS Displacement 0.008141 0.001200 NO Predicted change in Energy=-1.462918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.432639 0.493504 -0.092886 2 17 0 1.518679 1.397062 3.558245 3 8 0 -0.325267 -0.883013 0.876959 4 8 0 1.972623 -0.615174 -0.188394 5 7 0 -0.906895 1.695704 0.636013 6 7 0 1.501857 2.079281 -0.091453 7 6 0 -1.594958 -1.086618 1.147873 8 6 0 -2.063911 -2.416666 1.354940 9 6 0 -3.397021 -2.573127 1.689329 10 1 0 -3.785822 -3.571161 1.844121 11 6 0 -4.290491 -1.501615 1.839714 12 6 0 -3.841582 -0.224561 1.642014 13 1 0 -4.506470 0.625520 1.746169 14 6 0 -2.500962 -0.005180 1.274438 15 6 0 -2.046372 1.337095 1.133434 16 1 0 -2.713953 2.109605 1.509265 17 6 0 -0.440892 3.081528 0.851555 18 1 0 0.001262 3.077281 1.856141 19 6 0 -1.481453 4.192381 0.757756 20 1 0 -2.276300 4.056052 1.493009 21 1 0 -1.944966 4.182600 -0.235462 22 6 0 -0.801232 5.542511 1.007022 23 1 0 -0.447395 5.575726 2.043867 24 1 0 -1.534713 6.344271 0.895694 25 6 0 0.376572 5.770073 0.061250 26 1 0 0.872219 6.714725 0.295875 27 1 0 0.006084 5.852548 -0.967163 28 6 0 1.397488 4.629838 0.132875 29 1 0 2.183527 4.807678 -0.604594 30 1 0 1.866558 4.601396 1.123488 31 6 0 0.692674 3.306620 -0.134228 32 1 0 0.266649 3.348098 -1.144547 33 6 0 2.793175 2.123591 -0.175994 34 1 0 3.260677 3.105361 -0.186169 35 6 0 3.688805 1.023757 -0.288130 36 6 0 5.066424 1.321397 -0.393800 37 1 0 5.386905 2.356512 -0.338720 38 6 0 5.972930 0.314939 -0.571088 39 6 0 5.512144 -1.011082 -0.670289 40 1 0 6.252871 -1.782572 -0.837603 41 6 0 4.181758 -1.367423 -0.574179 42 6 0 3.227347 -0.320202 -0.346460 43 8 0 -0.089782 0.390298 -1.591885 44 1 0 7.031779 0.526073 -0.652696 45 1 0 -5.322625 -1.693263 2.104202 46 6 0 -2.335212 1.467053 -2.081254 47 6 0 -1.115740 1.331507 -2.759213 48 1 0 -2.569375 2.450552 -1.685019 49 1 0 -0.540011 2.250707 -2.810808 50 6 0 -0.911667 0.449995 -3.960021 51 1 0 -1.492166 -0.468783 -3.920702 52 1 0 -1.210931 1.008446 -4.851330 53 1 0 0.146683 0.202222 -4.055736 54 6 0 -3.325221 0.457890 -1.864410 55 6 0 -3.025039 -0.919684 -1.861507 56 6 0 -4.645494 0.862629 -1.578982 57 6 0 -4.022307 -1.850231 -1.631824 58 1 0 -2.002523 -1.250124 -1.991478 59 6 0 -5.641507 -0.074004 -1.385267 60 1 0 -4.876299 1.921440 -1.535918 61 6 0 -5.331217 -1.433004 -1.412057 62 1 0 -3.777648 -2.905078 -1.606503 63 1 0 -6.657616 0.247422 -1.191770 64 1 0 -6.109162 -2.167435 -1.239687 65 6 0 3.720318 -2.822115 -0.723916 66 6 0 -1.119659 -3.614249 1.209016 67 6 0 2.740918 -2.931442 -1.909203 68 1 0 2.385790 -3.962459 -2.003262 69 1 0 1.876756 -2.282734 -1.773293 70 1 0 3.242388 -2.657805 -2.842850 71 6 0 3.040667 -3.287683 0.574846 72 1 0 2.175616 -2.671090 0.804711 73 1 0 2.705585 -4.324628 0.470861 74 1 0 3.743508 -3.240098 1.412846 75 6 0 -0.477740 -3.610104 -0.191549 76 1 0 -1.251611 -3.678991 -0.963191 77 1 0 0.111125 -2.711773 -0.362263 78 1 0 0.184136 -4.474699 -0.298935 79 6 0 -0.043589 -3.539907 2.308145 80 1 0 0.511969 -2.604274 2.256240 81 1 0 -0.508838 -3.616032 3.295761 82 1 0 0.663850 -4.367323 2.198623 83 6 0 4.891955 -3.772663 -1.004856 84 1 0 5.416811 -3.517368 -1.930209 85 1 0 5.616698 -3.784241 -0.185439 86 1 0 4.503390 -4.788715 -1.114910 87 6 0 -1.858441 -4.950041 1.368819 88 1 0 -1.142980 -5.766415 1.239136 89 1 0 -2.305300 -5.059879 2.361042 90 1 0 -2.643788 -5.073956 0.617046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0902608 0.0721021 0.0535206 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7003.6772384223 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7003.5639561736 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000496 -0.000384 Ang= -0.07 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79474827. Iteration 1 A*A^-1 deviation from unit magnitude is 1.87D-14 for 5123. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-14 for 5123 3054. Iteration 1 A^-1*A deviation from unit magnitude is 2.00D-14 for 5123. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-14 for 5123 2926. Error on total polarization charges = 0.02272 SCF Done: E(RwB97XD) = -3383.94055082 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000025674 -0.000018490 -0.000008806 2 17 0.000027771 0.000005591 0.000013492 3 8 -0.000002747 -0.000011348 0.000007557 4 8 -0.000016540 0.000013035 0.000004172 5 7 0.000009280 0.000008230 -0.000023728 6 7 -0.000027938 0.000016448 0.000029730 7 6 0.000009165 -0.000000397 -0.000001020 8 6 0.000004473 -0.000000819 -0.000002308 9 6 0.000002538 0.000006812 0.000001408 10 1 0.000003501 0.000004233 -0.000000111 11 6 -0.000003537 -0.000003670 0.000000699 12 6 -0.000001023 0.000005215 0.000002681 13 1 -0.000005468 -0.000002959 -0.000002704 14 6 -0.000001769 -0.000001438 0.000000024 15 6 -0.000011257 0.000003001 -0.000000843 16 1 -0.000002435 -0.000000658 0.000001055 17 6 -0.000006393 0.000002671 0.000002166 18 1 0.000004240 -0.000011677 -0.000019643 19 6 -0.000003883 -0.000003383 0.000000354 20 1 -0.000003614 -0.000000969 0.000003343 21 1 -0.000003492 -0.000001375 -0.000003539 22 6 -0.000005424 0.000001479 -0.000001555 23 1 -0.000000363 -0.000000420 0.000004131 24 1 -0.000006492 -0.000003507 -0.000000283 25 6 -0.000005835 -0.000002520 0.000000644 26 1 -0.000002901 -0.000000761 0.000000122 27 1 -0.000003749 -0.000000556 -0.000004658 28 6 -0.000004513 0.000001452 -0.000001352 29 1 0.000001616 -0.000000284 -0.000003750 30 1 0.000001082 -0.000000023 0.000004889 31 6 -0.000000076 -0.000001216 0.000003159 32 1 -0.000004958 0.000002218 -0.000003549 33 6 0.000009553 0.000004086 -0.000004793 34 1 0.000000679 -0.000001823 0.000000409 35 6 -0.000005303 -0.000009057 0.000003223 36 6 0.000007964 -0.000007801 0.000002173 37 1 0.000002722 -0.000007630 0.000001543 38 6 0.000002409 -0.000008974 0.000002922 39 6 0.000010456 -0.000003145 0.000001584 40 1 0.000004814 0.000000050 0.000000904 41 6 -0.000007355 0.000003322 0.000002459 42 6 0.000005643 -0.000001664 -0.000002164 43 8 0.000006180 0.000002507 0.000000333 44 1 0.000010378 -0.000005198 0.000001621 45 1 -0.000003223 0.000000648 0.000000351 46 6 0.000003182 0.000003183 -0.000003176 47 6 -0.000003600 -0.000000709 -0.000007054 48 1 0.000001188 0.000002960 -0.000002390 49 1 0.000001392 -0.000000158 0.000000407 50 6 -0.000007197 -0.000019511 0.000014863 51 1 -0.000018645 0.000027587 0.000004075 52 1 -0.000006247 -0.000010019 -0.000012660 53 1 0.000032736 0.000005916 0.000000121 54 6 0.000001528 0.000008291 -0.000001164 55 6 0.000001444 -0.000000945 0.000000805 56 6 -0.000000938 0.000002564 -0.000003782 57 6 0.000004521 0.000006718 -0.000000157 58 1 0.000005924 0.000002409 -0.000000369 59 6 -0.000000325 0.000009593 -0.000001457 60 1 0.000000522 0.000004123 -0.000001633 61 6 -0.000004279 -0.000000868 -0.000001340 62 1 -0.000000839 -0.000001858 0.000000490 63 1 -0.000002477 0.000001916 -0.000001276 64 1 -0.000001660 0.000001768 -0.000000123 65 6 0.000002820 -0.000003403 0.000001387 66 6 0.000004713 -0.000003306 -0.000001200 67 6 -0.000001418 -0.000002559 -0.000001115 68 1 -0.000001099 0.000002362 -0.000001879 69 1 -0.000002878 -0.000000784 0.000000928 70 1 0.000003459 -0.000003084 -0.000005072 71 6 -0.000002414 -0.000002270 0.000000513 72 1 -0.000002734 -0.000002880 0.000001147 73 1 -0.000003972 0.000003332 -0.000001144 74 1 0.000007853 -0.000001052 0.000008768 75 6 0.000002012 -0.000000065 -0.000001662 76 1 -0.000001706 -0.000003684 -0.000005114 77 1 0.000000397 0.000006910 -0.000002540 78 1 0.000003150 0.000001979 0.000000391 79 6 0.000002844 0.000000379 0.000002504 80 1 0.000003271 -0.000006552 -0.000001373 81 1 0.000000409 -0.000000101 0.000005270 82 1 0.000002845 0.000002727 0.000000829 83 6 0.000000210 -0.000004066 0.000000440 84 1 0.000004993 -0.000003951 -0.000006392 85 1 0.000007446 -0.000001861 0.000007053 86 1 -0.000000649 0.000001408 -0.000001249 87 6 0.000005131 0.000000763 0.000000348 88 1 0.000006480 0.000008089 0.000000303 89 1 -0.000002163 -0.000001761 0.000008259 90 1 -0.000003736 0.000001235 -0.000005920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032736 RMS 0.000006802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 21 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.20861 0.00009 0.00010 0.00025 0.00035 Eigenvalues --- 0.00048 0.00058 0.00073 0.00079 0.00106 Eigenvalues --- 0.00118 0.00130 0.00148 0.00164 0.00167 Eigenvalues --- 0.00176 0.00194 0.00222 0.00263 0.00275 Eigenvalues --- 0.00291 0.00313 0.00334 0.00348 0.00373 Eigenvalues --- 0.00433 0.00442 0.00488 0.00510 0.00559 Eigenvalues --- 0.00572 0.00586 0.00636 0.00672 0.00776 Eigenvalues --- 0.00804 0.00866 0.00919 0.00976 0.01110 Eigenvalues --- 0.01190 0.01253 0.01280 0.01301 0.01329 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01964 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03296 0.03357 0.03530 0.03629 Eigenvalues --- 0.03723 0.03869 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05743 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06977 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10666 0.10769 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13425 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19581 0.19928 Eigenvalues --- 0.19950 0.20091 0.20503 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28965 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37391 0.39414 0.40766 0.41312 0.41813 Eigenvalues --- 0.42232 0.42438 0.44043 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49442 0.51547 0.52268 Eigenvalues --- 0.54222 0.59161 0.60363 0.61309 0.62003 Eigenvalues --- 0.62764 0.63274 0.66211 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70730 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74056 0.75687 Eigenvalues --- 0.76301 0.76924 0.77205 0.79051 0.79934 Eigenvalues --- 0.80253 0.80682 0.80887 0.81128 0.81416 Eigenvalues --- 0.81471 0.82445 0.82931 0.83169 0.83820 Eigenvalues --- 0.83901 0.84605 0.85288 0.85646 0.86802 Eigenvalues --- 0.87227 0.87391 0.87456 0.87613 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14954 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29901 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47299 -0.46786 -0.39875 0.39376 -0.32973 Y43 Z46 Z48 Y46 Z4 1 0.24501 -0.10188 0.08845 -0.08678 0.07804 RFO step: Lambda0=4.362241124D-10 Lambda=-1.11217087D-06. Linear search not attempted -- option 19 set. TrRot= 0.000468 0.000211 -0.000217 -2.947631 0.000093 2.947597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83274 -0.00003 0.00000 -0.00116 -0.00068 -0.83342 Y1 0.91523 -0.00002 0.00000 -0.00060 -0.00037 0.91487 Z1 0.19240 -0.00001 0.00000 0.00166 0.00138 0.19378 X2 -2.87178 0.00003 0.00000 0.03245 0.03362 -2.83815 Y2 2.69980 0.00001 0.00000 0.01281 0.01324 2.71305 Z2 -6.69165 0.00001 0.00000 -0.01423 -0.01466 -6.70631 X3 0.60588 0.00000 0.00000 -0.00136 -0.00079 0.60509 Y3 -1.66352 -0.00001 0.00000 -0.00151 -0.00129 -1.66481 Z3 -1.66692 0.00001 0.00000 0.00263 0.00244 -1.66448 X4 -3.74130 -0.00002 0.00000 -0.00131 -0.00092 -3.74222 Y4 -1.18445 0.00001 0.00000 -0.00023 0.00010 -1.18434 Z4 0.34256 0.00000 0.00000 0.00137 0.00080 0.34336 X5 1.69945 0.00001 0.00000 -0.00165 -0.00097 1.69848 Y5 3.20501 0.00001 0.00000 -0.00064 -0.00047 3.20454 Z5 -1.15341 -0.00002 0.00000 0.00063 0.00063 -1.15279 X6 -2.85606 -0.00003 0.00000 -0.00174 -0.00115 -2.85721 Y6 3.90991 0.00002 0.00000 -0.00057 -0.00027 3.90965 Z6 0.21965 0.00003 0.00000 0.00074 0.00033 0.21999 X7 3.00671 0.00001 0.00000 -0.00160 -0.00100 3.00570 Y7 -2.04020 0.00000 0.00000 -0.00113 -0.00098 -2.04118 Z7 -2.17806 0.00000 0.00000 0.00103 0.00105 -2.17700 X8 3.89609 0.00000 0.00000 -0.00129 -0.00074 3.89535 Y8 -4.54817 0.00000 0.00000 -0.00103 -0.00091 -4.54908 Z8 -2.59621 0.00000 0.00000 0.00113 0.00119 -2.59503 X9 6.41694 0.00000 0.00000 -0.00165 -0.00106 6.41588 Y9 -4.83428 0.00001 0.00000 -0.00062 -0.00058 -4.83485 Z9 -3.22600 0.00000 0.00000 -0.00049 -0.00021 -3.22621 X10 7.15406 0.00000 0.00000 -0.00140 -0.00084 7.15322 Y10 -6.71614 0.00000 0.00000 -0.00052 -0.00050 -6.71664 Z10 -3.53852 0.00000 0.00000 -0.00047 -0.00016 -3.53868 X11 8.10406 0.00000 0.00000 -0.00234 -0.00166 8.10241 Y11 -2.80475 0.00000 0.00000 -0.00032 -0.00033 -2.80508 Z11 -3.48331 0.00000 0.00000 -0.00233 -0.00186 -3.48517 X12 7.25269 0.00000 0.00000 -0.00268 -0.00194 7.25074 Y12 -0.39669 0.00001 0.00000 -0.00040 -0.00038 -0.39707 Z12 -3.08392 0.00000 0.00000 -0.00258 -0.00215 -3.08607 X13 8.50806 -0.00001 0.00000 -0.00325 -0.00245 8.50561 Y13 1.21303 0.00000 0.00000 -0.00014 -0.00016 1.21287 Z13 -3.25960 0.00000 0.00000 -0.00416 -0.00358 -3.26319 X14 4.71740 0.00000 0.00000 -0.00227 -0.00158 4.71582 Y14 0.00759 0.00000 0.00000 -0.00078 -0.00069 0.00690 Z14 -2.39009 0.00000 0.00000 -0.00091 -0.00070 -2.39079 X15 3.85541 -0.00001 0.00000 -0.00235 -0.00160 3.85380 Y15 2.54012 0.00000 0.00000 -0.00082 -0.00070 2.53941 Z15 -2.09644 0.00000 0.00000 -0.00076 -0.00058 -2.09702 X16 5.11711 0.00000 0.00000 -0.00284 -0.00198 5.11513 Y16 4.00914 0.00000 0.00000 -0.00087 -0.00078 4.00836 Z16 -2.78715 0.00000 0.00000 -0.00175 -0.00143 -2.78858 X17 0.81726 -0.00001 0.00000 -0.00133 -0.00052 0.81674 Y17 5.82753 0.00000 0.00000 -0.00047 -0.00026 5.82727 Z17 -1.53260 0.00000 0.00000 0.00115 0.00111 -1.53149 X18 -0.01419 0.00000 0.00000 -0.00031 0.00068 -0.01351 Y18 5.84050 -0.00001 0.00000 -0.00024 0.00003 5.84053 Z18 -3.43276 -0.00002 0.00000 0.00062 0.00051 -3.43226 X19 2.78128 0.00000 0.00000 -0.00121 -0.00035 2.78094 Y19 7.92636 0.00000 0.00000 -0.00074 -0.00060 7.92576 Z19 -1.32704 0.00000 0.00000 0.00273 0.00291 -1.32414 X20 4.28656 0.00000 0.00000 -0.00042 0.00056 4.28712 Y20 7.68604 0.00000 0.00000 -0.00052 -0.00041 7.68563 Z20 -2.71608 0.00000 0.00000 0.00358 0.00389 -2.71219 X21 3.65317 0.00000 0.00000 -0.00227 -0.00158 3.65159 Y21 7.88716 0.00000 0.00000 -0.00117 -0.00110 7.88606 Z21 0.55142 0.00000 0.00000 0.00319 0.00345 0.55487 X22 1.49448 -0.00001 0.00000 -0.00077 0.00022 1.49471 Y22 10.48179 0.00000 0.00000 -0.00052 -0.00033 10.48146 Z22 -1.77161 0.00000 0.00000 0.00269 0.00280 -1.76881 X23 0.82999 0.00000 0.00000 0.00013 0.00130 0.83129 Y23 10.56640 0.00000 0.00000 -0.00005 0.00020 10.56660 Z23 -3.73155 0.00000 0.00000 0.00243 0.00248 -3.72908 X24 2.87869 -0.00001 0.00000 -0.00077 0.00025 2.87894 Y24 11.99565 0.00000 0.00000 -0.00069 -0.00055 11.99510 Z24 -1.54088 0.00000 0.00000 0.00367 0.00393 -1.53695 X25 -0.73549 -0.00001 0.00000 -0.00152 -0.00068 -0.73617 Y25 10.88928 0.00000 0.00000 -0.00067 -0.00043 10.88885 Z25 0.01563 0.00000 0.00000 0.00177 0.00168 0.01731 X26 -1.67284 0.00000 0.00000 -0.00126 -0.00032 -1.67316 Y26 12.67852 0.00000 0.00000 -0.00056 -0.00028 12.67824 Z26 -0.40929 0.00000 0.00000 0.00165 0.00151 -0.40778 X27 -0.03971 0.00000 0.00000 -0.00237 -0.00170 -0.04140 Y27 11.02349 0.00000 0.00000 -0.00100 -0.00082 11.02267 Z27 1.96222 0.00000 0.00000 0.00208 0.00205 1.96427 X28 -2.66243 0.00000 0.00000 -0.00153 -0.00075 -2.66318 Y28 8.73448 0.00000 0.00000 -0.00054 -0.00024 8.73425 Z28 -0.14858 0.00000 0.00000 0.00069 0.00038 -0.14820 X29 -4.15114 0.00000 0.00000 -0.00199 -0.00132 -4.15247 Y29 9.05321 0.00000 0.00000 -0.00065 -0.00032 9.05288 Z29 1.24557 0.00000 0.00000 0.00020 -0.00023 1.24534 X30 -3.54476 0.00000 0.00000 -0.00085 0.00011 -3.54465 Y30 8.70139 0.00000 0.00000 -0.00022 0.00015 8.70153 Z30 -2.02298 0.00000 0.00000 0.00038 0.00000 -2.02298 X31 -1.32927 0.00000 0.00000 -0.00168 -0.00102 -1.33030 Y31 6.22956 0.00000 0.00000 -0.00060 -0.00035 6.22921 Z31 0.33037 0.00000 0.00000 0.00078 0.00055 0.33092 X32 -0.52839 0.00000 0.00000 -0.00211 -0.00163 -0.53002 Y32 6.28679 0.00000 0.00000 -0.00066 -0.00047 6.28632 Z32 2.24211 0.00000 0.00000 0.00095 0.00080 2.24291 X33 -5.29671 0.00001 0.00000 -0.00172 -0.00115 -5.29786 Y33 3.98958 0.00000 0.00000 -0.00051 -0.00012 3.98946 Z33 0.37508 0.00000 0.00000 0.00106 0.00043 0.37550 X34 -6.18194 0.00000 0.00000 -0.00169 -0.00106 -6.18300 Y34 5.84371 0.00000 0.00000 -0.00050 -0.00008 5.84363 Z34 0.41365 0.00000 0.00000 0.00106 0.00039 0.41404 X35 -6.98771 -0.00001 0.00000 -0.00160 -0.00111 -6.98883 Y35 1.90736 -0.00001 0.00000 -0.00060 -0.00016 1.90720 Z35 0.55949 0.00000 0.00000 0.00120 0.00038 0.55987 X36 -9.59199 0.00001 0.00000 -0.00161 -0.00113 -9.59312 Y36 2.46512 -0.00001 0.00000 -0.00083 -0.00030 2.46482 Z36 0.75997 0.00000 0.00000 0.00108 0.00003 0.76000 X37 -10.19921 0.00000 0.00000 -0.00176 -0.00120 -10.20042 Y37 4.42172 -0.00001 0.00000 -0.00090 -0.00035 4.42137 Z37 0.67699 0.00000 0.00000 0.00113 0.00007 0.67706 X38 -11.30397 0.00000 0.00000 -0.00145 -0.00106 -11.30503 Y38 0.55792 -0.00001 0.00000 -0.00101 -0.00042 0.55749 Z38 1.06947 0.00000 0.00000 0.00083 -0.00041 1.06906 X39 -10.43127 0.00001 0.00000 -0.00128 -0.00099 -10.43226 Y39 -1.94909 0.00000 0.00000 -0.00093 -0.00038 -1.94947 Z39 1.23009 0.00000 0.00000 0.00059 -0.00061 1.22948 X40 -11.83035 0.00000 0.00000 -0.00116 -0.00095 -11.83131 Y40 -3.41180 0.00000 0.00000 -0.00109 -0.00049 -3.41229 Z40 1.52651 0.00000 0.00000 0.00028 -0.00108 1.52543 X41 -7.91619 -0.00001 0.00000 -0.00125 -0.00097 -7.91716 Y41 -2.61806 0.00000 0.00000 -0.00069 -0.00023 -2.61829 Z41 1.04621 0.00000 0.00000 0.00069 -0.00030 1.04591 X42 -6.11355 0.00001 0.00000 -0.00140 -0.00101 -6.11456 Y42 -0.63265 0.00000 0.00000 -0.00050 -0.00009 -0.63274 Z42 0.64249 0.00000 0.00000 0.00115 0.00036 0.64285 X43 0.14857 0.00001 0.00000 -0.00048 -0.00026 0.14831 Y43 0.68865 0.00000 0.00000 0.00064 0.00080 0.68945 Z43 3.02481 0.00000 0.00000 0.00149 0.00130 3.02610 X44 -13.30561 0.00001 0.00000 -0.00146 -0.00107 -13.30668 Y44 0.95329 -0.00001 0.00000 -0.00121 -0.00056 0.95272 Z44 1.22391 0.00000 0.00000 0.00073 -0.00068 1.22323 X45 10.05592 0.00000 0.00000 -0.00262 -0.00190 10.05402 Y45 -3.15939 0.00000 0.00000 -0.00001 -0.00008 -3.15946 Z45 -3.98301 0.00000 0.00000 -0.00361 -0.00297 -3.98598 X46 4.38791 0.00000 0.00000 0.00045 0.00065 4.38856 Y46 2.71656 0.00000 0.00000 0.00102 0.00101 2.71757 Z46 3.98202 0.00000 0.00000 -0.00124 -0.00101 3.98101 X47 2.08093 0.00000 0.00000 0.00113 0.00120 2.08213 Y47 2.44365 0.00000 0.00000 0.00093 0.00097 2.44462 Z47 5.25517 -0.00001 0.00000 0.00002 0.00004 5.25520 X48 4.83029 0.00000 0.00000 -0.00006 0.00027 4.83056 Y48 4.58396 0.00000 0.00000 0.00101 0.00099 4.58496 Z48 3.25555 0.00000 0.00000 -0.00156 -0.00125 3.25430 X49 0.99112 0.00000 0.00000 0.00114 0.00126 0.99238 Y49 4.17846 0.00000 0.00000 0.00090 0.00098 4.17944 Z49 5.37021 0.00000 0.00000 0.00047 0.00042 5.37062 X50 1.69196 -0.00001 0.00000 0.00255 0.00236 1.69432 Y50 0.75158 -0.00002 0.00000 0.00123 0.00125 0.75283 Z50 7.50429 0.00001 0.00000 0.00052 0.00047 7.50476 X51 2.79072 -0.00002 0.00000 0.00278 0.00254 2.79326 Y51 -0.98269 0.00003 0.00000 0.00150 0.00149 -0.98121 Z51 7.41247 0.00000 0.00000 0.00032 0.00034 7.41281 X52 2.25286 -0.00001 0.00000 0.00315 0.00285 2.25571 Y52 1.78804 -0.00001 0.00000 0.00159 0.00156 1.78960 Z52 9.20182 -0.00001 0.00000 0.00003 0.00005 9.20187 X53 -0.30798 0.00003 0.00000 0.00282 0.00260 -0.30538 Y53 0.27949 0.00001 0.00000 0.00087 0.00096 0.28045 Z53 7.67545 0.00000 0.00000 0.00163 0.00139 7.67684 X54 6.26142 0.00000 0.00000 0.00045 0.00062 6.26204 Y54 0.81604 0.00001 0.00000 0.00124 0.00117 0.81722 Z54 3.55447 0.00000 0.00000 -0.00203 -0.00166 3.55281 X55 5.69661 0.00000 0.00000 0.00080 0.00089 5.69750 Y55 -1.78748 0.00000 0.00000 0.00116 0.00111 -1.78637 Z55 3.51793 0.00000 0.00000 -0.00110 -0.00083 3.51710 X56 8.75681 0.00000 0.00000 0.00000 0.00024 8.75706 Y56 1.58930 0.00000 0.00000 0.00147 0.00133 1.59062 Z56 3.02930 0.00000 0.00000 -0.00388 -0.00327 3.02603 X57 7.58375 0.00000 0.00000 0.00073 0.00079 7.58454 Y57 -3.53915 0.00001 0.00000 0.00129 0.00119 -3.53796 Z57 3.06785 0.00000 0.00000 -0.00190 -0.00149 3.06636 X58 3.76439 0.00001 0.00000 0.00105 0.00109 3.76548 Y58 -2.41645 0.00000 0.00000 0.00097 0.00098 -2.41547 Z58 3.75218 0.00000 0.00000 0.00026 0.00034 3.75253 X59 10.64145 0.00000 0.00000 -0.00004 0.00018 10.64163 Y59 -0.17466 0.00001 0.00000 0.00164 0.00143 -0.17322 Z59 2.64705 0.00000 0.00000 -0.00474 -0.00399 2.64306 X60 9.19127 0.00000 0.00000 -0.00031 0.00002 9.19129 Y60 3.59136 0.00000 0.00000 0.00152 0.00136 3.59272 Z60 2.97179 0.00000 0.00000 -0.00464 -0.00395 2.96784 X61 10.05738 0.00000 0.00000 0.00033 0.00046 10.05784 Y61 -2.74374 0.00000 0.00000 0.00154 0.00136 -2.74238 Z61 2.66697 0.00000 0.00000 -0.00374 -0.00309 2.66388 X62 7.12338 0.00000 0.00000 0.00093 0.00093 7.12431 Y62 -5.53226 0.00000 0.00000 0.00121 0.00113 -5.53113 Z62 2.99616 0.00000 0.00000 -0.00116 -0.00083 2.99533 X63 12.56183 0.00000 0.00000 -0.00037 -0.00010 12.56173 Y63 0.43865 0.00000 0.00000 0.00181 0.00154 0.44019 Z63 2.29253 0.00000 0.00000 -0.00620 -0.00527 2.28727 X64 11.52948 0.00000 0.00000 0.00028 0.00040 11.52988 Y64 -4.12645 0.00000 0.00000 0.00166 0.00143 -4.12501 Z64 2.32854 0.00000 0.00000 -0.00440 -0.00364 2.32490 X65 -7.04223 0.00000 0.00000 -0.00112 -0.00095 -7.04318 Y65 -5.36929 0.00000 0.00000 -0.00066 -0.00022 -5.36952 Z65 1.29954 0.00000 0.00000 0.00036 -0.00060 1.29894 X66 2.11324 0.00000 0.00000 -0.00068 -0.00024 2.11301 Y66 -6.81591 0.00000 0.00000 -0.00137 -0.00119 -6.81710 Z66 -2.35027 0.00000 0.00000 0.00221 0.00207 -2.34820 X67 -5.19608 0.00000 0.00000 -0.00159 -0.00164 -5.19771 Y67 -5.59986 0.00000 0.00000 -0.00085 -0.00052 -5.60039 Z67 3.54090 0.00000 0.00000 0.00068 -0.00011 3.54078 X68 -4.52354 0.00000 0.00000 -0.00117 -0.00130 -4.52484 Y68 -7.54950 0.00000 0.00000 -0.00072 -0.00042 -7.54992 Z68 3.69776 0.00000 0.00000 0.00026 -0.00050 3.69726 X69 -3.56364 0.00000 0.00000 -0.00185 -0.00183 -3.56548 Y69 -4.36963 0.00000 0.00000 -0.00036 -0.00009 -4.36972 Z69 3.30166 0.00000 0.00000 0.00135 0.00073 3.30239 X70 -6.14800 0.00000 0.00000 -0.00209 -0.00228 -6.15028 Y70 -5.10388 0.00000 0.00000 -0.00158 -0.00125 -5.10513 Z70 5.30899 -0.00001 0.00000 0.00059 -0.00028 5.30871 X71 -5.75177 0.00000 0.00000 -0.00047 -0.00011 -5.75189 Y71 -6.21973 0.00000 0.00000 -0.00013 0.00030 -6.21943 Z71 -1.16190 0.00000 0.00000 0.00056 -0.00029 -1.16219 X72 -4.11722 0.00000 0.00000 -0.00011 0.00033 -4.11689 Y72 -5.04815 0.00000 0.00000 -0.00033 0.00005 -5.04810 Z72 -1.57936 0.00000 0.00000 0.00148 0.00080 -1.57856 X73 -5.11715 0.00000 0.00000 -0.00096 -0.00069 -5.11783 Y73 -8.18082 0.00000 0.00000 -0.00029 0.00011 -8.18071 Z73 -0.98649 0.00000 0.00000 0.00019 -0.00064 -0.98713 X74 -7.07662 0.00001 0.00000 0.00012 0.00062 -7.07599 Y74 -6.11288 0.00000 0.00000 0.00060 0.00110 -6.11177 Z74 -2.74723 0.00001 0.00000 0.00016 -0.00081 -2.74804 X75 0.89449 0.00000 0.00000 -0.00060 -0.00040 0.89409 Y75 -6.83952 0.00000 0.00000 -0.00094 -0.00077 -6.84028 Z75 0.29370 0.00000 0.00000 0.00223 0.00197 0.29567 X76 2.35387 0.00000 0.00000 -0.00056 -0.00049 2.35337 Y76 -6.98506 0.00000 0.00000 -0.00098 -0.00088 -6.98594 Z76 1.75346 -0.00001 0.00000 0.00217 0.00204 1.75550 X77 -0.22059 0.00000 0.00000 -0.00045 -0.00022 -0.22081 Y77 -5.14674 0.00001 0.00000 -0.00082 -0.00061 -5.14735 Z77 0.63332 0.00000 0.00000 0.00209 0.00176 0.63508 X78 -0.35518 0.00000 0.00000 -0.00069 -0.00056 -0.35574 Y78 -8.47672 0.00000 0.00000 -0.00084 -0.00062 -8.47735 Z78 0.47518 0.00000 0.00000 0.00243 0.00203 0.47721 X79 0.08412 0.00000 0.00000 -0.00075 -0.00011 0.08401 Y79 -6.65348 0.00000 0.00000 -0.00238 -0.00209 -6.65557 Z79 -4.42997 0.00000 0.00000 0.00223 0.00190 -4.42808 X80 -0.96760 0.00000 0.00000 -0.00094 -0.00025 -0.96784 Y80 -4.88759 -0.00001 0.00000 -0.00245 -0.00213 -4.88972 Z80 -4.31391 0.00000 0.00000 0.00157 0.00118 -4.31273 X81 0.96746 0.00000 0.00000 -0.00075 0.00005 0.96752 Y81 -6.77514 0.00000 0.00000 -0.00295 -0.00266 -6.77779 Z81 -6.29592 0.00001 0.00000 0.00227 0.00202 -6.29390 X82 -1.25173 0.00000 0.00000 -0.00060 -0.00003 -1.25176 Y82 -8.22056 0.00000 0.00000 -0.00242 -0.00209 -8.22265 Z82 -4.24383 0.00000 0.00000 0.00282 0.00234 -4.24149 X83 -9.25576 0.00000 0.00000 -0.00108 -0.00102 -9.25678 Y83 -7.17355 0.00000 0.00000 -0.00094 -0.00044 -7.17400 Z83 1.80503 0.00000 0.00000 -0.00055 -0.00174 1.80329 X84 -10.25181 0.00000 0.00000 -0.00154 -0.00163 -10.25344 Y84 -6.71209 0.00000 0.00000 -0.00145 -0.00095 -6.71304 Z84 3.55695 -0.00001 0.00000 -0.00071 -0.00198 3.55497 X85 -10.62197 0.00001 0.00000 -0.00067 -0.00048 -10.62244 Y85 -7.17893 0.00000 0.00000 -0.00071 -0.00014 -7.17907 Z85 0.25344 0.00001 0.00000 -0.00088 -0.00219 0.25125 X86 -8.52013 0.00000 0.00000 -0.00097 -0.00100 -8.52113 Y86 -9.09520 0.00000 0.00000 -0.00091 -0.00044 -9.09564 Z86 1.99257 0.00000 0.00000 -0.00082 -0.00198 1.99059 X87 3.51235 0.00001 0.00000 -0.00015 0.00024 3.51259 Y87 -9.33529 0.00000 0.00000 -0.00115 -0.00102 -9.33631 Z87 -2.67813 0.00000 0.00000 0.00296 0.00289 -2.67524 X88 2.16125 0.00001 0.00000 0.00030 0.00062 2.16187 Y88 -10.88195 0.00001 0.00000 -0.00134 -0.00116 -10.88312 Z88 -2.45369 0.00000 0.00000 0.00416 0.00394 -2.44975 X89 4.36102 0.00000 0.00000 -0.00072 -0.00016 4.36086 Y89 -9.52058 0.00000 0.00000 -0.00194 -0.00179 -9.52238 Z89 -4.55359 0.00001 0.00000 0.00280 0.00281 -4.55078 X90 4.99359 0.00000 0.00000 0.00036 0.00061 4.99420 Y90 -9.58437 0.00000 0.00000 -0.00008 -0.00002 -9.58439 Z90 -1.25706 -0.00001 0.00000 0.00259 0.00266 -1.25440 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.033625 0.001800 NO RMS Displacement 0.002745 0.001200 NO Predicted change in Energy=-4.643667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.433377 0.493283 -0.093817 2 17 0 1.499014 1.405487 3.566195 3 8 0 -0.324120 -0.883914 0.875458 4 8 0 1.974180 -0.614273 -0.188002 5 7 0 -0.907053 1.694823 0.634543 6 7 0 1.501916 2.079734 -0.091729 7 6 0 -1.593708 -1.088037 1.146560 8 6 0 -2.062115 -2.418270 1.353677 9 6 0 -3.395125 -2.575258 1.688218 10 1 0 -3.783527 -3.573439 1.843054 11 6 0 -4.288974 -1.504110 1.838781 12 6 0 -3.840569 -0.226873 1.641119 13 1 0 -4.505737 0.622953 1.745502 14 6 0 -2.500097 -0.006954 1.273350 15 6 0 -2.046216 1.335543 1.132153 16 1 0 -2.714227 2.107711 1.507921 17 6 0 -0.442199 3.081090 0.849695 18 1 0 -0.001152 3.077507 1.854813 19 6 0 -1.483462 4.191138 0.754170 20 1 0 -2.279058 4.054637 1.488567 21 1 0 -1.945849 4.180573 -0.239554 22 6 0 -0.804452 5.541873 1.003472 23 1 0 -0.451694 5.575835 2.040649 24 1 0 -1.538367 6.343064 0.890994 25 6 0 0.374144 5.769825 0.058786 26 1 0 0.868933 6.714904 0.293496 27 1 0 0.004630 5.851617 -0.970023 28 6 0 1.395732 4.630301 0.131871 29 1 0 2.182319 4.808366 -0.604949 30 1 0 1.863898 4.602586 1.122919 31 6 0 0.691965 3.306545 -0.135314 32 1 0 0.266713 3.347455 -1.145977 33 6 0 2.793245 2.124856 -0.175722 34 1 0 3.260128 3.106918 -0.185906 35 6 0 3.689552 1.025497 -0.287128 36 6 0 5.067056 1.323840 -0.392042 37 1 0 5.386944 2.359133 -0.337096 38 6 0 5.974197 0.317803 -0.568412 39 6 0 5.514198 -1.008492 -0.667386 40 1 0 6.255438 -1.779653 -0.833907 41 6 0 4.183965 -1.365506 -0.571977 42 6 0 3.228857 -0.318709 -0.345322 43 8 0 -0.088500 0.390001 -1.592983 44 1 0 7.032968 0.529462 -0.649431 45 1 0 -5.320991 -1.696169 2.103419 46 6 0 -2.334809 1.465412 -2.082461 47 6 0 -1.115232 1.330395 -2.760365 48 1 0 -2.569536 2.448867 -1.686461 49 1 0 -0.540049 2.249925 -2.812125 50 6 0 -0.910689 0.448847 -3.961078 51 1 0 -1.490763 -0.470139 -3.921728 52 1 0 -1.210117 1.007053 -4.852446 53 1 0 0.147722 0.201518 -4.056717 54 6 0 -3.324314 0.455808 -1.865481 55 6 0 -3.023466 -0.921619 -1.862525 56 6 0 -4.644757 0.859917 -1.579929 57 6 0 -4.020248 -1.852653 -1.632722 58 1 0 -2.000804 -1.251552 -1.992551 59 6 0 -5.640277 -0.077197 -1.386063 60 1 0 -4.876081 1.918619 -1.536882 61 6 0 -5.329327 -1.436056 -1.412835 62 1 0 -3.775056 -2.907379 -1.607370 63 1 0 -6.656517 0.243733 -1.192450 64 1 0 -6.106888 -2.170862 -1.240349 65 6 0 3.723440 -2.820506 -0.721400 66 6 0 -1.117362 -3.615479 1.208037 67 6 0 2.745028 -2.930865 -1.907381 68 1 0 2.390370 -3.962060 -2.001136 69 1 0 1.880523 -2.282392 -1.772486 70 1 0 3.247117 -2.657556 -2.840777 71 6 0 3.043007 -3.285860 0.577003 72 1 0 2.177251 -2.669842 0.805723 73 1 0 2.708885 -4.323131 0.473305 74 1 0 3.745034 -3.237230 1.415603 75 6 0 -0.474700 -3.611092 -0.192175 76 1 0 -1.248117 -3.680689 -0.964198 77 1 0 0.113623 -2.712379 -0.362728 78 1 0 0.187819 -4.475251 -0.299054 79 6 0 -0.041921 -3.540703 2.307738 80 1 0 0.513185 -2.604783 2.256237 81 1 0 -0.507676 -3.617149 3.295086 82 1 0 0.666014 -4.367728 2.198527 83 6 0 4.895804 -3.770561 -1.000942 84 1 0 5.421269 -3.515462 -1.925987 85 1 0 5.619880 -3.781345 -0.180940 86 1 0 4.507877 -4.786871 -1.110794 87 6 0 -1.855690 -4.951567 1.367398 88 1 0 -1.139891 -5.767627 1.237706 89 1 0 -2.302737 -5.061826 2.359477 90 1 0 -2.640803 -5.075609 0.615415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0902214 0.0721013 0.0535231 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7003.3648260353 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7003.2515515766 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 0.000363 -0.000339 Ang= 0.06 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 79567500. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 5121. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2801 864. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 5121. Iteration 1 A^-1*A deviation from orthogonality is 5.26D-15 for 3416 3217. Error on total polarization charges = 0.02273 SCF Done: E(RwB97XD) = -3383.94054981 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 0.000006695 0.000003409 -0.000003489 2 17 -0.000020546 0.000005601 0.000007177 3 8 0.000012909 0.000003145 -0.000005833 4 8 0.000000496 -0.000005038 0.000003650 5 7 -0.000004220 -0.000006311 0.000011245 6 7 0.000004446 -0.000009733 -0.000020101 7 6 -0.000006871 0.000002743 0.000000245 8 6 0.000003457 0.000000685 -0.000001102 9 6 0.000000608 0.000002911 0.000000347 10 1 0.000001053 0.000001532 0.000000110 11 6 0.000000189 0.000001544 0.000000269 12 6 -0.000001157 0.000002222 -0.000001546 13 1 -0.000001706 -0.000000188 0.000000530 14 6 -0.000001642 0.000001315 -0.000000919 15 6 0.000002127 0.000001042 0.000003915 16 1 -0.000001179 0.000000478 -0.000000718 17 6 -0.000000792 -0.000002721 -0.000003219 18 1 0.000001595 0.000007951 0.000016511 19 6 -0.000003944 0.000002338 -0.000002653 20 1 -0.000000546 0.000000188 -0.000001896 21 1 -0.000001613 -0.000000375 0.000000424 22 6 -0.000004200 0.000000089 -0.000002110 23 1 -0.000002311 -0.000000110 -0.000002163 24 1 -0.000001571 0.000000550 -0.000001398 25 6 -0.000004970 -0.000000078 -0.000001976 26 1 -0.000002370 0.000000006 -0.000001305 27 1 -0.000001412 0.000000367 0.000000220 28 6 -0.000003370 -0.000000957 -0.000000905 29 1 -0.000001969 -0.000000542 0.000000203 30 1 -0.000002311 -0.000001600 -0.000001780 31 6 -0.000005020 -0.000001100 -0.000004247 32 1 0.000000783 0.000000345 0.000000274 33 6 0.000005601 -0.000003729 -0.000014069 34 1 -0.000001324 -0.000000790 0.000000727 35 6 -0.000001314 -0.000002687 -0.000000328 36 6 -0.000003136 -0.000004140 0.000002179 37 1 -0.000001276 -0.000000893 0.000002201 38 6 -0.000000102 -0.000002514 0.000002854 39 6 -0.000000267 -0.000004528 0.000002583 40 1 0.000001251 -0.000001611 0.000001750 41 6 0.000002417 -0.000003141 0.000001912 42 6 -0.000000936 -0.000003690 0.000001228 43 8 -0.000002551 -0.000001614 0.000002132 44 1 -0.000000928 -0.000001589 0.000002626 45 1 -0.000000922 0.000001210 0.000000160 46 6 -0.000002361 0.000002701 0.000000268 47 6 0.000001997 0.000004315 -0.000003267 48 1 -0.000000689 0.000001318 -0.000001144 49 1 -0.000000386 0.000000763 -0.000000569 50 6 -0.000000931 0.000001031 0.000000797 51 1 0.000000397 -0.000000739 0.000000643 52 1 0.000000747 0.000002054 0.000001992 53 1 0.000001059 0.000000659 -0.000000079 54 6 -0.000000400 0.000004040 -0.000000731 55 6 0.000001038 0.000001025 -0.000000448 56 6 -0.000000097 0.000003700 -0.000001238 57 6 0.000000566 0.000003138 -0.000000112 58 1 -0.000001130 -0.000000849 0.000000217 59 6 -0.000000072 0.000005274 -0.000001688 60 1 -0.000000409 0.000002482 -0.000001238 61 6 0.000001823 0.000003848 -0.000001391 62 1 -0.000000292 0.000000054 0.000000843 63 1 0.000000184 0.000002456 -0.000001314 64 1 0.000000405 0.000001897 -0.000000352 65 6 0.000002313 -0.000003397 0.000001892 66 6 0.000002442 -0.000000531 0.000000155 67 6 0.000002334 -0.000000725 0.000000070 68 1 0.000002759 -0.000002779 -0.000000096 69 1 0.000000206 -0.000001252 0.000000176 70 1 0.000000936 -0.000001089 0.000001118 71 6 0.000003364 -0.000001197 0.000000981 72 1 -0.000000785 -0.000001263 0.000000903 73 1 -0.000000263 -0.000001571 -0.000000724 74 1 0.000000722 -0.000000720 0.000000038 75 6 0.000002659 -0.000000308 0.000000762 76 1 0.000002636 0.000002816 0.000001261 77 1 0.000001398 0.000000999 -0.000000203 78 1 0.000000537 -0.000000630 0.000000265 79 6 0.000002081 -0.000000181 0.000000503 80 1 0.000001578 -0.000002182 0.000000368 81 1 0.000000156 -0.000000263 0.000001860 82 1 0.000001168 -0.000000229 0.000000021 83 6 0.000003523 -0.000002322 0.000001187 84 1 0.000001450 -0.000001667 0.000001091 85 1 0.000001601 -0.000001660 0.000001237 86 1 0.000002259 -0.000002591 0.000000376 87 6 0.000003506 0.000000946 0.000000825 88 1 0.000002187 0.000001151 0.000000363 89 1 0.000000601 0.000000584 0.000002197 90 1 0.000000031 0.000000906 -0.000001528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020546 RMS 0.000003316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 22 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.20861 0.00007 0.00009 0.00021 0.00035 Eigenvalues --- 0.00054 0.00061 0.00075 0.00081 0.00106 Eigenvalues --- 0.00118 0.00133 0.00149 0.00165 0.00167 Eigenvalues --- 0.00177 0.00195 0.00222 0.00263 0.00276 Eigenvalues --- 0.00291 0.00313 0.00334 0.00348 0.00373 Eigenvalues --- 0.00433 0.00441 0.00487 0.00510 0.00558 Eigenvalues --- 0.00572 0.00586 0.00637 0.00672 0.00776 Eigenvalues --- 0.00803 0.00866 0.00919 0.00976 0.01110 Eigenvalues --- 0.01190 0.01253 0.01280 0.01301 0.01329 Eigenvalues --- 0.01420 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01964 0.02112 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03296 0.03357 0.03530 0.03629 Eigenvalues --- 0.03723 0.03869 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06977 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09720 0.09824 Eigenvalues --- 0.09925 0.10215 0.10454 0.10667 0.10769 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13425 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19581 0.19928 Eigenvalues --- 0.19950 0.20091 0.20503 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28965 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37391 0.39414 0.40766 0.41312 0.41813 Eigenvalues --- 0.42232 0.42438 0.44043 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49442 0.51547 0.52268 Eigenvalues --- 0.54222 0.59161 0.60364 0.61310 0.62003 Eigenvalues --- 0.62764 0.63274 0.66211 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70730 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74056 0.75687 Eigenvalues --- 0.76301 0.76924 0.77205 0.79051 0.79935 Eigenvalues --- 0.80254 0.80682 0.80888 0.81128 0.81416 Eigenvalues --- 0.81471 0.82444 0.82931 0.83169 0.83820 Eigenvalues --- 0.83901 0.84605 0.85288 0.85646 0.86803 Eigenvalues --- 0.87227 0.87391 0.87456 0.87613 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14954 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29901 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47299 -0.46784 -0.39877 0.39376 -0.32971 Y43 Z46 Z48 Y46 Z4 1 0.24502 -0.10189 0.08843 -0.08678 0.07805 RFO step: Lambda0=1.018185536D-12 Lambda=-3.54325539D-07. Linear search not attempted -- option 19 set. TrRot= -0.000223 0.000018 0.000049 -0.337424 0.000054 0.337436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83342 0.00001 0.00000 0.00043 0.00021 -0.83321 Y1 0.91487 0.00000 0.00000 -0.00004 -0.00003 0.91483 Z1 0.19378 0.00000 0.00000 -0.00026 -0.00015 0.19363 X2 -2.83815 -0.00002 0.00000 -0.01398 -0.01457 -2.85273 Y2 2.71305 0.00001 0.00000 0.00119 0.00129 2.71434 Z2 -6.70631 0.00001 0.00000 0.00702 0.00726 -6.69905 X3 0.60509 0.00001 0.00000 0.00032 0.00004 0.60512 Y3 -1.66481 0.00000 0.00000 0.00035 0.00041 -1.66441 Z3 -1.66448 -0.00001 0.00000 -0.00089 -0.00090 -1.66538 X4 -3.74222 0.00000 0.00000 0.00047 0.00027 -3.74195 Y4 -1.18434 -0.00001 0.00000 -0.00024 -0.00027 -1.18461 Z4 0.34336 0.00000 0.00000 0.00010 0.00032 0.34367 X5 1.69848 0.00000 0.00000 0.00073 0.00041 1.69890 Y5 3.20454 -0.00001 0.00000 -0.00002 0.00003 3.20457 Z5 -1.15279 0.00001 0.00000 0.00015 0.00017 -1.15261 X6 -2.85721 0.00000 0.00000 0.00057 0.00031 -2.85690 Y6 3.90965 -0.00001 0.00000 -0.00018 -0.00020 3.90945 Z6 0.21999 -0.00002 0.00000 -0.00067 -0.00041 0.21958 X7 3.00570 -0.00001 0.00000 0.00036 0.00005 3.00575 Y7 -2.04118 0.00000 0.00000 0.00007 0.00016 -2.04102 Z7 -2.17700 0.00000 0.00000 -0.00037 -0.00051 -2.17751 X8 3.89535 0.00000 0.00000 0.00033 0.00002 3.89537 Y8 -4.54908 0.00000 0.00000 -0.00005 0.00006 -4.54902 Z8 -2.59503 0.00000 0.00000 0.00028 0.00005 -2.59498 X9 6.41588 0.00000 0.00000 0.00027 -0.00006 6.41582 Y9 -4.83485 0.00000 0.00000 -0.00020 -0.00005 -4.83491 Z9 -3.22621 0.00000 0.00000 0.00017 -0.00019 -3.22641 X10 7.15322 0.00000 0.00000 0.00025 -0.00008 7.15314 Y10 -6.71664 0.00000 0.00000 -0.00027 -0.00011 -6.71675 Z10 -3.53868 0.00000 0.00000 0.00055 0.00012 -3.53856 X11 8.10241 0.00000 0.00000 0.00028 -0.00009 8.10232 Y11 -2.80508 0.00000 0.00000 -0.00027 -0.00010 -2.80518 Z11 -3.48517 0.00000 0.00000 -0.00035 -0.00076 -3.48593 X12 7.25074 0.00000 0.00000 0.00041 0.00003 7.25077 Y12 -0.39707 0.00000 0.00000 -0.00019 -0.00004 -0.39710 Z12 -3.08607 0.00000 0.00000 -0.00054 -0.00087 -3.08694 X13 8.50561 0.00000 0.00000 0.00047 0.00007 8.50568 Y13 1.21287 0.00000 0.00000 -0.00027 -0.00010 1.21278 Z13 -3.26319 0.00000 0.00000 -0.00071 -0.00107 -3.26426 X14 4.71582 0.00000 0.00000 0.00047 0.00012 4.71594 Y14 0.00690 0.00000 0.00000 -0.00003 0.00008 0.00698 Z14 -2.39079 0.00000 0.00000 -0.00043 -0.00062 -2.39141 X15 3.85380 0.00000 0.00000 0.00061 0.00025 3.85405 Y15 2.53941 0.00000 0.00000 -0.00003 0.00007 2.53948 Z15 -2.09702 0.00000 0.00000 -0.00017 -0.00027 -2.09728 X16 5.11513 0.00000 0.00000 0.00061 0.00020 5.11533 Y16 4.00836 0.00000 0.00000 -0.00001 0.00011 4.00847 Z16 -2.78858 0.00000 0.00000 -0.00012 -0.00026 -2.78884 X17 0.81674 0.00000 0.00000 0.00101 0.00064 0.81738 Y17 5.82727 0.00000 0.00000 0.00015 0.00020 5.82747 Z17 -1.53149 0.00000 0.00000 0.00057 0.00068 -1.53081 X18 -0.01351 0.00000 0.00000 0.00140 0.00094 -0.01257 Y18 5.84053 0.00001 0.00000 0.00091 0.00099 5.84152 Z18 -3.43226 0.00002 0.00000 0.00046 0.00062 -3.43164 X19 2.78094 0.00000 0.00000 0.00099 0.00062 2.78155 Y19 7.92576 0.00000 0.00000 0.00007 0.00014 7.92590 Z19 -1.32414 0.00000 0.00000 0.00164 0.00168 -1.32245 X20 4.28712 0.00000 0.00000 0.00164 0.00119 4.28832 Y20 7.68563 0.00000 0.00000 0.00018 0.00030 7.68593 Z20 -2.71219 0.00000 0.00000 0.00231 0.00228 -2.70991 X21 3.65159 0.00000 0.00000 0.00012 -0.00016 3.65143 Y21 7.88606 0.00000 0.00000 -0.00011 -0.00006 7.88601 Z21 0.55487 0.00000 0.00000 0.00204 0.00204 0.55691 X22 1.49471 0.00000 0.00000 0.00117 0.00075 1.49545 Y22 10.48146 0.00000 0.00000 0.00010 0.00016 10.48163 Z22 -1.76881 0.00000 0.00000 0.00128 0.00144 -1.76737 X23 0.83129 0.00000 0.00000 0.00204 0.00151 0.83281 Y23 10.56660 0.00000 0.00000 0.00025 0.00034 10.56694 Z23 -3.72908 0.00000 0.00000 0.00099 0.00118 -3.72789 X24 2.87894 0.00000 0.00000 0.00106 0.00063 2.87956 Y24 11.99510 0.00000 0.00000 0.00010 0.00017 11.99527 Z24 -1.53695 0.00000 0.00000 0.00201 0.00213 -1.53482 X25 -0.73617 0.00000 0.00000 0.00038 0.00004 -0.73613 Y25 10.88885 0.00000 0.00000 -0.00008 -0.00007 10.88878 Z25 0.01731 0.00000 0.00000 0.00035 0.00062 0.01794 X26 -1.67316 0.00000 0.00000 0.00049 0.00011 -1.67305 Y26 12.67824 0.00000 0.00000 -0.00011 -0.00010 12.67814 Z26 -0.40778 0.00000 0.00000 -0.00001 0.00035 -0.40743 X27 -0.04140 0.00000 0.00000 -0.00043 -0.00068 -0.04208 Y27 11.02267 0.00000 0.00000 -0.00009 -0.00010 11.02257 Z27 1.96427 0.00000 0.00000 0.00064 0.00088 1.96516 X28 -2.66318 0.00000 0.00000 0.00051 0.00018 -2.66300 Y28 8.73425 0.00000 0.00000 -0.00015 -0.00015 8.73409 Z28 -0.14820 0.00000 0.00000 -0.00046 -0.00012 -0.14832 X29 -4.15247 0.00000 0.00000 -0.00001 -0.00027 -4.15273 Y29 9.05288 0.00000 0.00000 -0.00025 -0.00030 9.05258 Z29 1.24534 0.00000 0.00000 -0.00098 -0.00056 1.24478 X30 -3.54465 0.00000 0.00000 0.00118 0.00076 -3.54389 Y30 8.70153 0.00000 0.00000 -0.00013 -0.00011 8.70142 Z30 -2.02298 0.00000 0.00000 -0.00078 -0.00040 -2.02337 X31 -1.33030 -0.00001 0.00000 0.00041 0.00014 -1.33016 Y31 6.22921 0.00000 0.00000 -0.00013 -0.00013 6.22908 Z31 0.33092 0.00000 0.00000 -0.00009 0.00013 0.33105 X32 -0.53002 0.00000 0.00000 -0.00021 -0.00039 -0.53042 Y32 6.28632 0.00000 0.00000 -0.00016 -0.00019 6.28613 Z32 2.24291 0.00000 0.00000 0.00017 0.00036 2.24326 X33 -5.29786 0.00001 0.00000 0.00053 0.00028 -5.29758 Y33 3.98946 0.00000 0.00000 -0.00023 -0.00028 3.98918 Z33 0.37550 -0.00001 0.00000 -0.00162 -0.00124 0.37427 X34 -6.18300 0.00000 0.00000 0.00049 0.00022 -6.18277 Y34 5.84363 0.00000 0.00000 -0.00024 -0.00030 5.84333 Z34 0.41404 0.00000 0.00000 -0.00219 -0.00172 0.41231 X35 -6.98883 0.00000 0.00000 0.00043 0.00022 -6.98861 Y35 1.90720 0.00000 0.00000 -0.00016 -0.00023 1.90697 Z35 0.55987 0.00000 0.00000 -0.00175 -0.00132 0.55855 X36 -9.59312 0.00000 0.00000 0.00041 0.00020 -9.59292 Y36 2.46482 0.00000 0.00000 -0.00002 -0.00012 2.46470 Z36 0.76000 0.00000 0.00000 -0.00240 -0.00183 0.75817 X37 -10.20042 0.00000 0.00000 0.00050 0.00027 -10.20015 Y37 4.42137 0.00000 0.00000 -0.00001 -0.00011 4.42125 Z37 0.67706 0.00000 0.00000 -0.00293 -0.00229 0.67477 X38 -11.30503 0.00000 0.00000 0.00027 0.00010 -11.30493 Y38 0.55749 0.00000 0.00000 0.00013 0.00000 0.55750 Z38 1.06906 0.00000 0.00000 -0.00226 -0.00163 1.06742 X39 -10.43226 0.00000 0.00000 0.00015 0.00001 -10.43225 Y39 -1.94947 0.00000 0.00000 0.00012 0.00000 -1.94946 Z39 1.22948 0.00000 0.00000 -0.00163 -0.00109 1.22839 X40 -11.83131 0.00000 0.00000 0.00003 -0.00007 -11.83138 Y40 -3.41229 0.00000 0.00000 0.00023 0.00009 -3.41220 Z40 1.52543 0.00000 0.00000 -0.00167 -0.00109 1.52434 X41 -7.91716 0.00000 0.00000 0.00016 0.00002 -7.91714 Y41 -2.61829 0.00000 0.00000 -0.00002 -0.00011 -2.61840 Z41 1.04591 0.00000 0.00000 -0.00100 -0.00060 1.04531 X42 -6.11456 0.00000 0.00000 0.00037 0.00018 -6.11437 Y42 -0.63274 0.00000 0.00000 -0.00016 -0.00022 -0.63296 Z42 0.64285 0.00000 0.00000 -0.00086 -0.00051 0.64234 X43 0.14831 0.00000 0.00000 0.00020 0.00012 0.14843 Y43 0.68945 0.00000 0.00000 -0.00007 -0.00010 0.68934 Z43 3.02610 0.00000 0.00000 -0.00016 -0.00011 3.02599 X44 -13.30668 0.00000 0.00000 0.00026 0.00009 -13.30658 Y44 0.95272 0.00000 0.00000 0.00025 0.00009 0.95282 Z44 1.22323 0.00000 0.00000 -0.00266 -0.00193 1.22130 X45 10.05402 0.00000 0.00000 0.00022 -0.00016 10.05386 Y45 -3.15946 0.00000 0.00000 -0.00040 -0.00020 -3.15966 Z45 -3.98598 0.00000 0.00000 -0.00046 -0.00098 -3.98696 X46 4.38856 0.00000 0.00000 0.00036 0.00031 4.38887 Y46 2.71757 0.00000 0.00000 -0.00005 -0.00006 2.71751 Z46 3.98101 0.00000 0.00000 -0.00028 -0.00040 3.98061 X47 2.08213 0.00000 0.00000 0.00042 0.00043 2.08257 Y47 2.44462 0.00000 0.00000 -0.00001 -0.00006 2.44456 Z47 5.25520 0.00000 0.00000 -0.00020 -0.00022 5.25499 X48 4.83056 0.00000 0.00000 0.00036 0.00025 4.83081 Y48 4.58496 0.00000 0.00000 -0.00005 -0.00004 4.58492 Z48 3.25430 0.00000 0.00000 -0.00028 -0.00039 3.25391 X49 0.99238 0.00000 0.00000 0.00045 0.00045 0.99283 Y49 4.17944 0.00000 0.00000 0.00001 -0.00006 4.17938 Z49 5.37062 0.00000 0.00000 -0.00021 -0.00013 5.37049 X50 1.69432 0.00000 0.00000 0.00044 0.00059 1.69490 Y50 0.75283 0.00000 0.00000 0.00006 -0.00004 0.75280 Z50 7.50476 0.00000 0.00000 -0.00015 -0.00017 7.50458 X51 2.79326 0.00000 0.00000 0.00001 0.00018 2.79344 Y51 -0.98121 0.00000 0.00000 -0.00023 -0.00032 -0.98152 Z51 7.41281 0.00000 0.00000 -0.00035 -0.00046 7.41235 X52 2.25571 0.00000 0.00000 0.00101 0.00124 2.25695 Y52 1.78960 0.00000 0.00000 -0.00007 -0.00018 1.78942 Z52 9.20187 0.00000 0.00000 -0.00024 -0.00027 9.20160 X53 -0.30538 0.00000 0.00000 0.00034 0.00050 -0.30488 Y53 0.28045 0.00000 0.00000 0.00054 0.00042 0.28087 Z53 7.67684 0.00000 0.00000 0.00021 0.00028 7.67711 X54 6.26204 0.00000 0.00000 0.00035 0.00030 6.26234 Y54 0.81722 0.00000 0.00000 -0.00004 -0.00001 0.81721 Z54 3.55281 0.00000 0.00000 -0.00037 -0.00062 3.55219 X55 5.69750 0.00000 0.00000 0.00042 0.00039 5.69789 Y55 -1.78637 0.00000 0.00000 -0.00005 -0.00003 -1.78640 Z55 3.51710 0.00000 0.00000 -0.00023 -0.00050 3.51659 X56 8.75706 0.00000 0.00000 0.00028 0.00019 8.75725 Y56 1.59062 0.00000 0.00000 0.00001 0.00008 1.59070 Z56 3.02603 0.00000 0.00000 -0.00065 -0.00102 3.02501 X57 7.58454 0.00000 0.00000 0.00043 0.00040 7.58495 Y57 -3.53796 0.00000 0.00000 -0.00002 0.00003 -3.53793 Z57 3.06636 0.00000 0.00000 -0.00032 -0.00072 3.06564 X58 3.76548 0.00000 0.00000 0.00045 0.00045 3.76593 Y58 -2.41547 0.00000 0.00000 -0.00011 -0.00012 -2.41559 Z58 3.75253 0.00000 0.00000 -0.00006 -0.00024 3.75228 X59 10.64163 0.00000 0.00000 0.00029 0.00020 10.64182 Y59 -0.17322 0.00001 0.00000 0.00006 0.00015 -0.17308 Z59 2.64306 0.00000 0.00000 -0.00081 -0.00130 2.64176 X60 9.19129 0.00000 0.00000 0.00021 0.00010 9.19139 Y60 3.59272 0.00000 0.00000 0.00003 0.00009 3.59281 Z60 2.96784 0.00000 0.00000 -0.00080 -0.00115 2.96669 X61 10.05784 0.00000 0.00000 0.00036 0.00031 10.05815 Y61 -2.74238 0.00000 0.00000 0.00004 0.00012 -2.74226 Z61 2.66388 0.00000 0.00000 -0.00063 -0.00114 2.66274 X62 7.12431 0.00000 0.00000 0.00048 0.00047 7.12478 Y62 -5.53113 0.00000 0.00000 -0.00003 0.00001 -5.53112 Z62 2.99533 0.00000 0.00000 -0.00018 -0.00059 2.99474 X63 12.56173 0.00000 0.00000 0.00022 0.00011 12.56183 Y63 0.44019 0.00000 0.00000 0.00010 0.00022 0.44042 Z63 2.28727 0.00000 0.00000 -0.00109 -0.00167 2.28560 X64 11.52988 0.00000 0.00000 0.00036 0.00030 11.53018 Y64 -4.12501 0.00000 0.00000 0.00007 0.00017 -4.12484 Z64 2.32490 0.00000 0.00000 -0.00075 -0.00136 2.32354 X65 -7.04318 0.00000 0.00000 -0.00012 -0.00022 -7.04340 Y65 -5.36952 0.00000 0.00000 -0.00008 -0.00016 -5.36968 Z65 1.29894 0.00000 0.00000 -0.00068 -0.00037 1.29857 X66 2.11301 0.00000 0.00000 0.00039 0.00012 2.11313 Y66 -6.81710 0.00000 0.00000 0.00000 0.00008 -6.81702 Z66 -2.34820 0.00000 0.00000 0.00115 0.00097 -2.34723 X67 -5.19771 0.00000 0.00000 -0.00069 -0.00067 -5.19838 Y67 -5.60039 0.00000 0.00000 -0.00025 -0.00035 -5.60074 Z67 3.54078 0.00000 0.00000 -0.00025 -0.00003 3.54075 X68 -4.52484 0.00000 0.00000 -0.00089 -0.00084 -4.52569 Y68 -7.54992 0.00000 0.00000 -0.00031 -0.00041 -7.55032 Z68 3.69726 0.00000 0.00000 -0.00009 0.00005 3.69731 X69 -3.56548 0.00000 0.00000 -0.00052 -0.00053 -3.56601 Y69 -4.36972 0.00000 0.00000 -0.00040 -0.00048 -4.37020 Z69 3.30239 0.00000 0.00000 0.00015 0.00030 3.30269 X70 -6.15028 0.00000 0.00000 -0.00107 -0.00097 -6.15124 Y70 -5.10513 0.00000 0.00000 -0.00018 -0.00032 -5.10545 Z70 5.30871 0.00000 0.00000 -0.00048 -0.00021 5.30850 X71 -5.75189 0.00000 0.00000 0.00041 0.00020 -5.75169 Y71 -6.21943 0.00000 0.00000 -0.00015 -0.00018 -6.21961 Z71 -1.16219 0.00000 0.00000 -0.00037 -0.00014 -1.16233 X72 -4.11689 0.00000 0.00000 0.00054 0.00030 -4.11659 Y72 -5.04810 0.00000 0.00000 -0.00022 -0.00022 -5.04831 Z72 -1.57856 0.00000 0.00000 0.00001 0.00018 -1.57838 X73 -5.11783 0.00000 0.00000 0.00028 0.00009 -5.11774 Y73 -8.18071 0.00000 0.00000 -0.00018 -0.00021 -8.18091 Z73 -0.98713 0.00000 0.00000 -0.00023 -0.00007 -0.98720 X74 -7.07599 0.00000 0.00000 0.00078 0.00049 -7.07550 Y74 -6.11177 0.00000 0.00000 -0.00008 -0.00009 -6.11187 Z74 -2.74804 0.00000 0.00000 -0.00068 -0.00038 -2.74843 X75 0.89409 0.00000 0.00000 0.00030 0.00017 0.89426 Y75 -6.84028 0.00000 0.00000 0.00105 0.00108 -6.83921 Z75 0.29567 0.00000 0.00000 0.00113 0.00101 0.29668 X76 2.35337 0.00000 0.00000 0.00026 0.00021 2.35358 Y76 -6.98594 0.00000 0.00000 0.00164 0.00165 -6.98429 Z76 1.75550 0.00000 0.00000 0.00123 0.00104 1.75654 X77 -0.22081 0.00000 0.00000 0.00028 0.00014 -0.22066 Y77 -5.14735 0.00000 0.00000 0.00117 0.00117 -5.14618 Z77 0.63508 0.00000 0.00000 0.00046 0.00042 0.63551 X78 -0.35574 0.00000 0.00000 0.00029 0.00018 -0.35556 Y78 -8.47735 0.00000 0.00000 0.00112 0.00113 -8.47622 Z78 0.47721 0.00000 0.00000 0.00173 0.00165 0.47886 X79 0.08401 0.00000 0.00000 0.00048 0.00011 0.08412 Y79 -6.65557 0.00000 0.00000 -0.00091 -0.00081 -6.65638 Z79 -4.42808 0.00000 0.00000 0.00101 0.00093 -4.42714 X80 -0.96784 0.00000 0.00000 0.00049 0.00011 -0.96773 Y80 -4.88972 0.00000 0.00000 -0.00085 -0.00077 -4.89049 Z80 -4.31273 0.00000 0.00000 0.00024 0.00025 -4.31248 X81 0.96752 0.00000 0.00000 0.00057 0.00010 0.96762 Y81 -6.77779 0.00000 0.00000 -0.00168 -0.00154 -6.77934 Z81 -6.29390 0.00000 0.00000 0.00111 0.00099 -6.29291 X82 -1.25176 0.00000 0.00000 0.00048 0.00013 -1.25163 Y82 -8.22265 0.00000 0.00000 -0.00084 -0.00076 -8.22340 Z82 -4.24149 0.00000 0.00000 0.00159 0.00156 -4.23994 X83 -9.25678 0.00000 0.00000 -0.00038 -0.00043 -9.25721 Y83 -7.17400 0.00000 0.00000 0.00008 -0.00004 -7.17403 Z83 1.80329 0.00000 0.00000 -0.00125 -0.00086 1.80243 X84 -10.25344 0.00000 0.00000 -0.00077 -0.00074 -10.25418 Y84 -6.71304 0.00000 0.00000 0.00012 -0.00004 -6.71308 Z84 3.55497 0.00000 0.00000 -0.00149 -0.00104 3.55393 X85 -10.62244 0.00000 0.00000 0.00000 -0.00013 -10.62257 Y85 -7.17907 0.00000 0.00000 0.00021 0.00011 -7.17896 Z85 0.25125 0.00000 0.00000 -0.00158 -0.00112 0.25013 X86 -8.52113 0.00000 0.00000 -0.00056 -0.00058 -8.52172 Y86 -9.09564 0.00000 0.00000 0.00002 -0.00009 -9.09573 Z86 1.99059 0.00000 0.00000 -0.00111 -0.00079 1.98980 X87 3.51259 0.00000 0.00000 0.00047 0.00021 3.51281 Y87 -9.33631 0.00000 0.00000 -0.00010 0.00000 -9.33630 Z87 -2.67524 0.00000 0.00000 0.00230 0.00201 -2.67324 X88 2.16187 0.00000 0.00000 0.00053 0.00031 2.16217 Y88 -10.88312 0.00000 0.00000 -0.00004 0.00005 -10.88307 Z88 -2.44975 0.00000 0.00000 0.00309 0.00284 -2.44692 X89 4.36086 0.00000 0.00000 0.00041 0.00006 4.36092 Y89 -9.52238 0.00000 0.00000 -0.00099 -0.00084 -9.52321 Z89 -4.55078 0.00000 0.00000 0.00237 0.00203 -4.54875 X90 4.99420 0.00000 0.00000 0.00052 0.00034 4.99454 Y90 -9.58439 0.00000 0.00000 0.00064 0.00073 -9.58366 Z90 -1.25440 0.00000 0.00000 0.00237 0.00199 -1.25240 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.014574 0.001800 NO RMS Displacement 0.001215 0.001200 NO Predicted change in Energy=-2.102065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.433041 0.493171 -0.093724 2 17 0 1.507429 1.405822 3.562165 3 8 0 -0.324383 -0.883707 0.876061 4 8 0 1.973607 -0.614754 -0.188529 5 7 0 -0.907144 1.694943 0.634799 6 7 0 1.501787 2.079358 -0.091671 7 6 0 -1.593954 -1.087759 1.147223 8 6 0 -2.062523 -2.417973 1.354095 9 6 0 -3.395444 -2.574813 1.689044 10 1 0 -3.783966 -3.572965 1.843762 11 6 0 -4.289068 -1.503551 1.840137 12 6 0 -3.840557 -0.226350 1.642483 13 1 0 -4.505582 0.623551 1.747150 14 6 0 -2.500176 -0.006575 1.274307 15 6 0 -2.046172 1.335849 1.132873 16 1 0 -2.713950 2.108135 1.508811 17 6 0 -0.442138 3.081219 0.849636 18 1 0 -0.001033 3.077942 1.854696 19 6 0 -1.483225 4.191414 0.753843 20 1 0 -2.278992 4.055103 1.488091 21 1 0 -1.945415 4.180860 -0.239973 22 6 0 -0.804007 5.542039 1.003178 23 1 0 -0.451427 5.575998 2.040417 24 1 0 -1.537751 6.343365 0.890522 25 6 0 0.374798 5.769705 0.058676 26 1 0 0.869758 6.714674 0.293460 27 1 0 0.005457 5.851580 -0.970188 28 6 0 1.396142 4.629959 0.131894 29 1 0 2.182836 4.807840 -0.604857 30 1 0 1.864210 4.602152 1.122988 31 6 0 0.692121 3.306342 -0.135324 32 1 0 0.266937 3.347330 -1.146013 33 6 0 2.793124 2.124223 -0.175501 34 1 0 3.260196 3.106196 -0.185493 35 6 0 3.689259 1.024747 -0.287099 36 6 0 5.066799 1.322920 -0.392026 37 1 0 5.386834 2.358160 -0.336865 38 6 0 5.973789 0.316806 -0.568730 39 6 0 5.513597 -1.009404 -0.667939 40 1 0 6.254718 -1.780638 -0.834651 41 6 0 4.183321 -1.366261 -0.572519 42 6 0 3.228345 -0.319373 -0.345668 43 8 0 -0.089129 0.389994 -1.592802 44 1 0 7.032581 0.528341 -0.649812 45 1 0 -5.321018 -1.695504 2.105104 46 6 0 -2.335467 1.465818 -2.081604 47 6 0 -1.116123 1.330623 -2.759872 48 1 0 -2.569914 2.449305 -1.685524 49 1 0 -0.540807 2.250062 -2.811765 50 6 0 -0.912063 0.449096 -3.960683 51 1 0 -1.492063 -0.469943 -3.921095 52 1 0 -1.211935 1.007307 -4.851917 53 1 0 0.146331 0.201840 -4.056794 54 6 0 -3.325086 0.456391 -1.864330 55 6 0 -3.024513 -0.921098 -1.861553 56 6 0 -4.645343 0.860751 -1.578272 57 6 0 -4.021403 -1.851943 -1.631455 58 1 0 -2.001963 -1.251238 -1.991948 59 6 0 -5.640979 -0.076171 -1.384076 60 1 0 -4.876435 1.919498 -1.535066 61 6 0 -5.330315 -1.435093 -1.411050 62 1 0 -3.776414 -2.906720 -1.606262 63 1 0 -6.657075 0.244956 -1.190037 64 1 0 -6.107959 -2.169751 -1.238307 65 6 0 3.722649 -2.821205 -0.722018 66 6 0 -1.118050 -3.615315 1.207722 67 6 0 2.744201 -2.931457 -1.907973 68 1 0 2.389447 -3.962620 -2.001735 69 1 0 1.879759 -2.282914 -1.773045 70 1 0 3.246293 -2.658181 -2.841376 71 6 0 3.042199 -3.286502 0.576393 72 1 0 2.176539 -2.670369 0.805151 73 1 0 2.707937 -4.323728 0.472691 74 1 0 3.744258 -3.237975 1.414973 75 6 0 -0.475716 -3.610456 -0.192643 76 1 0 -1.249329 -3.679592 -0.964513 77 1 0 0.112733 -2.711787 -0.362980 78 1 0 0.186630 -4.474687 -0.300034 79 6 0 -0.042353 -3.541230 2.307209 80 1 0 0.512896 -2.605381 2.255983 81 1 0 -0.507906 -3.618021 3.294620 82 1 0 0.665409 -4.368335 2.197484 83 6 0 4.894907 -3.771379 -1.001588 84 1 0 5.420381 -3.516335 -1.926643 85 1 0 5.618998 -3.782237 -0.181603 86 1 0 4.506870 -4.787648 -1.111430 87 6 0 -1.856615 -4.951322 1.366644 88 1 0 -1.141027 -5.767468 1.236328 89 1 0 -2.303384 -5.061989 2.358798 90 1 0 -2.641978 -5.074822 0.614836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0902406 0.0721038 0.0535171 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7003.4948004722 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7003.3815171233 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000172 0.000096 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= 79505712. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 5119. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 4075 580. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 5119. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3853 3611. Error on total polarization charges = 0.02273 SCF Done: E(RwB97XD) = -3383.94055032 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000004816 -0.000000311 0.000000502 2 17 0.000000416 -0.000002781 -0.000000468 3 8 -0.000004579 -0.000003555 0.000001401 4 8 -0.000000175 -0.000000983 -0.000000732 5 7 0.000000190 0.000003435 -0.000004923 6 7 -0.000004638 0.000001917 0.000005963 7 6 0.000003810 0.000000134 -0.000000536 8 6 0.000000991 0.000001153 0.000000109 9 6 0.000002119 0.000002518 -0.000000323 10 1 0.000001309 0.000001214 0.000000044 11 6 0.000000268 0.000002263 -0.000000690 12 6 0.000000286 0.000002745 0.000000058 13 1 -0.000000233 0.000001103 -0.000000127 14 6 0.000000066 0.000001501 -0.000000427 15 6 -0.000003192 0.000001500 -0.000001839 16 1 -0.000000737 0.000000739 -0.000000206 17 6 -0.000004256 -0.000000402 -0.000001019 18 1 0.000000971 -0.000000254 0.000002444 19 6 -0.000003632 -0.000000616 -0.000001799 20 1 -0.000001338 -0.000000211 -0.000000739 21 1 -0.000001814 0.000000242 -0.000001278 22 6 -0.000004530 0.000000887 -0.000001536 23 1 -0.000001988 -0.000000107 -0.000001124 24 1 -0.000003223 -0.000000510 -0.000001059 25 6 -0.000005178 -0.000001281 -0.000001262 26 1 -0.000003138 0.000001041 -0.000000940 27 1 -0.000001561 0.000000233 -0.000000096 28 6 -0.000003057 0.000000280 -0.000000567 29 1 -0.000001389 -0.000000390 -0.000000563 30 1 -0.000001524 -0.000000833 -0.000000226 31 6 -0.000001878 -0.000001386 -0.000000455 32 1 -0.000000714 0.000000282 -0.000000101 33 6 0.000000107 -0.000002952 -0.000001646 34 1 -0.000000520 -0.000001026 0.000000210 35 6 0.000000005 -0.000004166 0.000001215 36 6 -0.000000613 -0.000004362 0.000001639 37 1 -0.000000525 -0.000001962 0.000001127 38 6 0.000000313 -0.000004278 0.000002301 39 6 -0.000000061 -0.000003299 0.000002266 40 1 0.000000892 -0.000001137 0.000001291 41 6 0.000002290 -0.000002094 0.000001059 42 6 0.000000468 -0.000001295 0.000000894 43 8 0.000000545 -0.000000892 -0.000002583 44 1 -0.000000633 -0.000001880 0.000001707 45 1 0.000000515 0.000001325 0.000000154 46 6 -0.000000399 0.000001883 -0.000001135 47 6 -0.000000841 0.000000784 -0.000000865 48 1 -0.000000380 0.000001085 -0.000000433 49 1 -0.000000786 0.000000685 -0.000000342 50 6 -0.000000300 -0.000003549 0.000003768 51 1 -0.000004294 0.000007932 0.000000843 52 1 -0.000002774 -0.000002635 -0.000004467 53 1 0.000007249 0.000001261 -0.000000005 54 6 -0.000000335 0.000002693 -0.000000529 55 6 0.000000882 0.000002511 -0.000000094 56 6 -0.000000024 0.000003615 -0.000001444 57 6 0.000001076 0.000003242 -0.000000278 58 1 0.000000421 0.000000935 0.000000569 59 6 -0.000000051 0.000004661 -0.000001435 60 1 -0.000000321 0.000001734 -0.000000501 61 6 0.000001588 0.000003852 -0.000000774 62 1 0.000000839 0.000000797 0.000000321 63 1 0.000000453 0.000002130 -0.000000493 64 1 0.000000606 0.000001759 -0.000000062 65 6 0.000002546 -0.000002693 0.000001556 66 6 0.000002714 0.000000475 0.000000127 67 6 0.000002614 -0.000001473 0.000000387 68 1 0.000002156 -0.000002522 0.000000170 69 1 0.000001548 0.000000654 -0.000000339 70 1 0.000000784 -0.000000655 0.000002114 71 6 0.000002811 -0.000001978 0.000000724 72 1 0.000000148 -0.000001235 0.000000548 73 1 -0.000000229 -0.000001398 -0.000000353 74 1 0.000000868 -0.000001094 0.000000190 75 6 0.000002594 -0.000000044 0.000000542 76 1 0.000000313 -0.000000491 -0.000001015 77 1 0.000000090 0.000002000 -0.000000471 78 1 0.000002698 0.000000448 0.000000627 79 6 0.000001790 -0.000000793 0.000000643 80 1 -0.000000024 0.000000255 -0.000000036 81 1 0.000001012 -0.000000040 -0.000000292 82 1 0.000001424 0.000000156 0.000000186 83 6 0.000003481 -0.000002884 0.000001778 84 1 0.000001542 -0.000001825 0.000001749 85 1 0.000001048 -0.000001866 0.000000501 86 1 0.000002010 -0.000002756 0.000000779 87 6 0.000003376 0.000000788 0.000000133 88 1 0.000002110 0.000001127 -0.000000016 89 1 0.000001097 0.000000197 0.000000272 90 1 0.000001247 0.000000724 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007932 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 23 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.20861 0.00008 0.00009 0.00021 0.00035 Eigenvalues --- 0.00045 0.00057 0.00072 0.00078 0.00105 Eigenvalues --- 0.00118 0.00130 0.00148 0.00164 0.00167 Eigenvalues --- 0.00177 0.00194 0.00222 0.00263 0.00275 Eigenvalues --- 0.00291 0.00312 0.00334 0.00347 0.00373 Eigenvalues --- 0.00433 0.00441 0.00487 0.00511 0.00558 Eigenvalues --- 0.00572 0.00586 0.00637 0.00672 0.00776 Eigenvalues --- 0.00803 0.00866 0.00919 0.00976 0.01110 Eigenvalues --- 0.01190 0.01253 0.01280 0.01301 0.01329 Eigenvalues --- 0.01421 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01964 0.02111 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03296 0.03357 0.03530 0.03629 Eigenvalues --- 0.03722 0.03869 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06578 0.06728 0.06772 0.06819 0.06977 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09721 0.09824 Eigenvalues --- 0.09925 0.10215 0.10453 0.10667 0.10769 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13425 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19581 0.19928 Eigenvalues --- 0.19950 0.20091 0.20503 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28965 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37391 0.39414 0.40766 0.41312 0.41813 Eigenvalues --- 0.42232 0.42438 0.44043 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49442 0.51547 0.52268 Eigenvalues --- 0.54222 0.59161 0.60363 0.61309 0.62003 Eigenvalues --- 0.62764 0.63274 0.66211 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70730 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74056 0.75687 Eigenvalues --- 0.76301 0.76924 0.77205 0.79051 0.79934 Eigenvalues --- 0.80253 0.80682 0.80888 0.81128 0.81416 Eigenvalues --- 0.81471 0.82444 0.82931 0.83169 0.83820 Eigenvalues --- 0.83901 0.84605 0.85288 0.85646 0.86803 Eigenvalues --- 0.87227 0.87391 0.87456 0.87613 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14954 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29901 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47299 -0.46783 -0.39877 0.39376 -0.32970 Y43 Z46 Z48 Y46 Z4 1 0.24503 -0.10190 0.08841 -0.08678 0.07807 RFO step: Lambda0=3.186881314D-12 Lambda=-1.08872037D-07. Linear search not attempted -- option 19 set. TrRot= 0.000081 -0.000023 0.000096 -0.000003 -0.000011 -0.000003 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83321 0.00000 0.00000 -0.00002 0.00007 -0.83314 Y1 0.91483 0.00000 0.00000 0.00025 0.00023 0.91506 Z1 0.19363 0.00000 0.00000 -0.00063 -0.00055 0.19308 X2 -2.85273 0.00000 0.00000 0.00343 0.00360 -2.84913 Y2 2.71434 0.00000 0.00000 -0.00092 -0.00093 2.71341 Z2 -6.69905 0.00000 0.00000 -0.00298 -0.00292 -6.70197 X3 0.60512 0.00000 0.00000 0.00004 0.00013 0.60525 Y3 -1.66441 0.00000 0.00000 0.00034 0.00032 -1.66409 Z3 -1.66538 0.00000 0.00000 -0.00075 -0.00065 -1.66603 X4 -3.74195 0.00000 0.00000 0.00010 0.00017 -3.74178 Y4 -1.18461 0.00000 0.00000 0.00020 0.00019 -1.18442 Z4 0.34367 0.00000 0.00000 -0.00076 -0.00070 0.34297 X5 1.69890 0.00000 0.00000 -0.00016 -0.00004 1.69885 Y5 3.20457 0.00000 0.00000 0.00029 0.00026 3.20483 Z5 -1.15261 0.00000 0.00000 -0.00058 -0.00046 -1.15308 X6 -2.85690 0.00000 0.00000 -0.00002 0.00008 -2.85682 Y6 3.90945 0.00000 0.00000 0.00035 0.00034 3.90979 Z6 0.21958 0.00001 0.00000 0.00015 0.00021 0.21979 X7 3.00575 0.00000 0.00000 0.00021 0.00031 3.00606 Y7 -2.04102 0.00000 0.00000 0.00035 0.00032 -2.04070 Z7 -2.17751 0.00000 0.00000 -0.00011 0.00002 -2.17749 X8 3.89537 0.00000 0.00000 0.00020 0.00029 3.89566 Y8 -4.54902 0.00000 0.00000 0.00042 0.00037 -4.54865 Z8 -2.59498 0.00000 0.00000 -0.00050 -0.00036 -2.59533 X9 6.41582 0.00000 0.00000 0.00053 0.00063 6.41645 Y9 -4.83491 0.00000 0.00000 0.00035 0.00030 -4.83461 Z9 -3.22641 0.00000 0.00000 0.00084 0.00101 -3.22539 X10 7.15314 0.00000 0.00000 0.00054 0.00063 7.15377 Y10 -6.71675 0.00000 0.00000 0.00038 0.00032 -6.71643 Z10 -3.53856 0.00000 0.00000 0.00072 0.00090 -3.53766 X11 8.10232 0.00000 0.00000 0.00086 0.00097 8.10329 Y11 -2.80518 0.00000 0.00000 0.00026 0.00020 -2.80498 Z11 -3.48593 0.00000 0.00000 0.00237 0.00255 -3.48337 X12 7.25077 0.00000 0.00000 0.00080 0.00091 7.25169 Y12 -0.39710 0.00000 0.00000 0.00024 0.00018 -0.39693 Z12 -3.08694 0.00000 0.00000 0.00238 0.00256 -3.08438 X13 8.50568 0.00000 0.00000 0.00100 0.00113 8.50681 Y13 1.21278 0.00000 0.00000 0.00018 0.00012 1.21289 Z13 -3.26426 0.00000 0.00000 0.00337 0.00356 -3.26070 X14 4.71594 0.00000 0.00000 0.00044 0.00055 4.71649 Y14 0.00698 0.00000 0.00000 0.00028 0.00023 0.00721 Z14 -2.39141 0.00000 0.00000 0.00104 0.00119 -2.39022 X15 3.85405 0.00000 0.00000 0.00033 0.00045 3.85450 Y15 2.53948 0.00000 0.00000 0.00032 0.00028 2.53976 Z15 -2.09728 0.00000 0.00000 0.00054 0.00068 -2.09661 X16 5.11533 0.00000 0.00000 0.00061 0.00075 5.11608 Y16 4.00847 0.00000 0.00000 0.00028 0.00023 4.00870 Z16 -2.78884 0.00000 0.00000 0.00099 0.00114 -2.78770 X17 0.81738 0.00000 0.00000 -0.00054 -0.00041 0.81697 Y17 5.82747 0.00000 0.00000 0.00001 -0.00002 5.82745 Z17 -1.53081 0.00000 0.00000 -0.00136 -0.00126 -1.53207 X18 -0.01257 0.00000 0.00000 -0.00099 -0.00084 -0.01341 Y18 5.84152 0.00000 0.00000 -0.00094 -0.00097 5.84055 Z18 -3.43164 0.00000 0.00000 -0.00118 -0.00108 -3.43272 X19 2.78155 0.00000 0.00000 -0.00072 -0.00058 2.78097 Y19 7.92590 0.00000 0.00000 0.00030 0.00026 7.92616 Z19 -1.32245 0.00000 0.00000 -0.00286 -0.00273 -1.32519 X20 4.28832 0.00000 0.00000 -0.00118 -0.00103 4.28729 Y20 7.68593 0.00000 0.00000 -0.00013 -0.00018 7.68575 Z20 -2.70991 0.00000 0.00000 -0.00329 -0.00314 -2.71305 X21 3.65143 0.00000 0.00000 -0.00009 0.00003 3.65145 Y21 7.88601 0.00000 0.00000 0.00116 0.00112 7.88713 Z21 0.55691 0.00000 0.00000 -0.00313 -0.00299 0.55392 X22 1.49545 0.00000 0.00000 -0.00115 -0.00099 1.49446 Y22 10.48163 0.00000 0.00000 -0.00004 -0.00007 10.48155 Z22 -1.76737 0.00000 0.00000 -0.00360 -0.00349 -1.77086 X23 0.83281 0.00000 0.00000 -0.00172 -0.00155 0.83126 Y23 10.56694 0.00000 0.00000 -0.00100 -0.00102 10.56591 Z23 -3.72789 0.00000 0.00000 -0.00345 -0.00334 -3.73124 X24 2.87956 0.00000 0.00000 -0.00126 -0.00110 2.87846 Y24 11.99527 0.00000 0.00000 0.00023 0.00019 11.99546 Z24 -1.53482 0.00000 0.00000 -0.00469 -0.00456 -1.53938 X25 -0.73613 -0.00001 0.00000 -0.00068 -0.00054 -0.73667 Y25 10.88878 0.00000 0.00000 0.00050 0.00048 10.88926 Z25 0.01794 0.00000 0.00000 -0.00315 -0.00306 0.01488 X26 -1.67305 0.00000 0.00000 -0.00101 -0.00086 -1.67391 Y26 12.67814 0.00000 0.00000 0.00020 0.00019 12.67833 Z26 -0.40743 0.00000 0.00000 -0.00368 -0.00360 -0.41103 X27 -0.04208 0.00000 0.00000 -0.00014 -0.00002 -0.04210 Y27 11.02257 0.00000 0.00000 0.00145 0.00143 11.02400 Z27 1.96516 0.00000 0.00000 -0.00341 -0.00331 1.96185 X28 -2.66300 0.00000 0.00000 -0.00048 -0.00035 -2.66335 Y28 8.73409 0.00000 0.00000 0.00021 0.00020 8.73430 Z28 -0.14832 0.00000 0.00000 -0.00165 -0.00158 -0.14990 X29 -4.15273 0.00000 0.00000 -0.00009 0.00002 -4.15271 Y29 9.05258 0.00000 0.00000 0.00072 0.00072 9.05329 Z29 1.24478 0.00000 0.00000 -0.00135 -0.00130 1.24348 X30 -3.54389 0.00000 0.00000 -0.00104 -0.00089 -3.54479 Y30 8.70142 0.00000 0.00000 -0.00072 -0.00072 8.70070 Z30 -2.02337 0.00000 0.00000 -0.00136 -0.00131 -2.02468 X31 -1.33016 0.00000 0.00000 -0.00012 -0.00001 -1.33018 Y31 6.22908 0.00000 0.00000 0.00051 0.00050 6.22958 Z31 0.33105 0.00000 0.00000 -0.00098 -0.00090 0.33015 X32 -0.53042 0.00000 0.00000 0.00034 0.00042 -0.52999 Y32 6.28613 0.00000 0.00000 0.00130 0.00128 6.28741 Z32 2.24326 0.00000 0.00000 -0.00120 -0.00111 2.24216 X33 -5.29758 0.00000 0.00000 0.00009 0.00019 -5.29740 Y33 3.98918 0.00000 0.00000 0.00021 0.00022 3.98940 Z33 0.37427 0.00000 0.00000 0.00213 0.00217 0.37644 X34 -6.18277 0.00000 0.00000 0.00002 0.00013 -6.18264 Y34 5.84333 0.00000 0.00000 0.00016 0.00017 5.84351 Z34 0.41231 0.00000 0.00000 0.00302 0.00305 0.41536 X35 -6.98861 0.00000 0.00000 0.00030 0.00039 -6.98822 Y35 1.90697 0.00000 0.00000 0.00013 0.00014 1.90712 Z35 0.55855 0.00000 0.00000 0.00319 0.00321 0.56176 X36 -9.59292 0.00000 0.00000 0.00049 0.00057 -9.59234 Y36 2.46470 0.00000 0.00000 0.00006 0.00009 2.46479 Z36 0.75817 0.00000 0.00000 0.00584 0.00582 0.76399 X37 -10.20015 0.00000 0.00000 0.00044 0.00053 -10.19962 Y37 4.42125 0.00000 0.00000 0.00011 0.00014 4.42139 Z37 0.67477 0.00000 0.00000 0.00726 0.00724 0.68201 X38 -11.30493 0.00000 0.00000 0.00076 0.00083 -11.30410 Y38 0.55750 0.00000 0.00000 -0.00005 -0.00001 0.55748 Z38 1.06742 0.00000 0.00000 0.00658 0.00655 1.07397 X39 -10.43225 0.00000 0.00000 0.00084 0.00090 -10.43135 Y39 -1.94946 0.00000 0.00000 -0.00015 -0.00012 -1.94959 Z39 1.22839 0.00000 0.00000 0.00445 0.00442 1.23281 X40 -11.83138 0.00000 0.00000 0.00109 0.00113 -11.83025 Y40 -3.41220 0.00000 0.00000 -0.00028 -0.00024 -3.41244 Z40 1.52434 0.00000 0.00000 0.00496 0.00493 1.52927 X41 -7.91714 0.00000 0.00000 0.00066 0.00071 -7.91643 Y41 -2.61840 0.00000 0.00000 -0.00011 -0.00009 -2.61849 Z41 1.04531 0.00000 0.00000 0.00176 0.00176 1.04707 X42 -6.11437 0.00000 0.00000 0.00033 0.00040 -6.11397 Y42 -0.63296 0.00000 0.00000 0.00009 0.00009 -0.63287 Z42 0.64234 0.00000 0.00000 0.00134 0.00137 0.64371 X43 0.14843 0.00000 0.00000 0.00013 0.00018 0.14861 Y43 0.68934 0.00000 0.00000 -0.00008 -0.00010 0.68924 Z43 3.02599 0.00000 0.00000 -0.00074 -0.00064 3.02535 X44 -13.30658 0.00000 0.00000 0.00091 0.00098 -13.30560 Y44 0.95282 0.00000 0.00000 -0.00008 -0.00003 0.95279 Z44 1.22130 0.00000 0.00000 0.00869 0.00863 1.22993 X45 10.05386 0.00000 0.00000 0.00113 0.00124 10.05510 Y45 -3.15966 0.00000 0.00000 0.00022 0.00015 -3.15951 Z45 -3.98696 0.00000 0.00000 0.00345 0.00366 -3.98330 X46 4.38887 0.00000 0.00000 -0.00026 -0.00021 4.38866 Y46 2.71751 0.00000 0.00000 -0.00012 -0.00016 2.71735 Z46 3.98061 0.00000 0.00000 0.00010 0.00025 3.98086 X47 2.08257 0.00000 0.00000 -0.00074 -0.00070 2.08186 Y47 2.44456 0.00000 0.00000 0.00070 0.00067 2.44523 Z47 5.25499 0.00000 0.00000 -0.00059 -0.00047 5.25452 X48 4.83081 0.00000 0.00000 0.00037 0.00043 4.83124 Y48 4.58492 0.00000 0.00000 -0.00044 -0.00049 4.58443 Z48 3.25391 0.00000 0.00000 -0.00037 -0.00022 3.25369 X49 0.99283 0.00000 0.00000 -0.00058 -0.00054 0.99229 Y49 4.17938 0.00000 0.00000 0.00087 0.00084 4.18022 Z49 5.37049 0.00000 0.00000 -0.00166 -0.00155 5.36894 X50 1.69490 0.00000 0.00000 -0.00175 -0.00175 1.69315 Y50 0.75280 0.00000 0.00000 0.00156 0.00153 0.75433 Z50 7.50458 0.00000 0.00000 -0.00012 0.00000 7.50458 X51 2.79344 0.00000 0.00000 -0.00139 -0.00140 2.79204 Y51 -0.98152 0.00001 0.00000 0.00175 0.00172 -0.97980 Z51 7.41235 0.00000 0.00000 0.00121 0.00134 7.41369 X52 2.25695 0.00000 0.00000 -0.00294 -0.00295 2.25399 Y52 1.78942 0.00000 0.00000 0.00235 0.00231 1.79173 Z52 9.20160 0.00000 0.00000 -0.00023 -0.00011 9.20149 X53 -0.30488 0.00001 0.00000 -0.00174 -0.00175 -0.30663 Y53 0.28087 0.00000 0.00000 0.00127 0.00125 0.28212 Z53 7.67711 0.00000 0.00000 -0.00107 -0.00098 7.67614 X54 6.26234 0.00000 0.00000 -0.00062 -0.00057 6.26177 Y54 0.81721 0.00000 0.00000 -0.00074 -0.00080 0.81641 Z54 3.55219 0.00000 0.00000 0.00125 0.00141 3.55360 X55 5.69789 0.00000 0.00000 -0.00140 -0.00137 5.69652 Y55 -1.78640 0.00000 0.00000 -0.00058 -0.00063 -1.78704 Z55 3.51659 0.00000 0.00000 0.00164 0.00180 3.51839 X56 8.75725 0.00000 0.00000 -0.00021 -0.00015 8.75710 Y56 1.59070 0.00000 0.00000 -0.00161 -0.00168 1.58902 Z56 3.02501 0.00000 0.00000 0.00194 0.00213 3.02715 X57 7.58495 0.00000 0.00000 -0.00180 -0.00177 7.58318 Y57 -3.53793 0.00000 0.00000 -0.00124 -0.00130 -3.53923 Z57 3.06564 0.00000 0.00000 0.00256 0.00274 3.06837 X58 3.76593 0.00000 0.00000 -0.00165 -0.00162 3.76431 Y58 -2.41559 0.00000 0.00000 0.00005 0.00001 -2.41558 Z58 3.75228 0.00000 0.00000 0.00122 0.00136 3.75364 X59 10.64182 0.00000 0.00000 -0.00061 -0.00056 10.64126 Y59 -0.17308 0.00000 0.00000 -0.00227 -0.00235 -0.17542 Z59 2.64176 0.00000 0.00000 0.00295 0.00317 2.64493 X60 9.19139 0.00000 0.00000 0.00042 0.00048 9.19187 Y60 3.59281 0.00000 0.00000 -0.00175 -0.00182 3.59099 Z60 2.96669 0.00000 0.00000 0.00167 0.00187 2.96856 X61 10.05815 0.00000 0.00000 -0.00141 -0.00138 10.05677 Y61 -2.74226 0.00000 0.00000 -0.00208 -0.00215 -2.74441 Z61 2.66274 0.00000 0.00000 0.00323 0.00344 2.66619 X62 7.12478 0.00000 0.00000 -0.00238 -0.00236 7.12242 Y62 -5.53112 0.00000 0.00000 -0.00112 -0.00118 -5.53230 Z62 2.99474 0.00000 0.00000 0.00283 0.00301 2.99775 X63 12.56183 0.00000 0.00000 -0.00030 -0.00024 12.56159 Y63 0.44042 0.00000 0.00000 -0.00293 -0.00302 0.43740 Z63 2.28560 0.00000 0.00000 0.00351 0.00375 2.28935 X64 11.53018 0.00000 0.00000 -0.00173 -0.00169 11.52849 Y64 -4.12484 0.00000 0.00000 -0.00260 -0.00268 -4.12752 Z64 2.32354 0.00000 0.00000 0.00401 0.00423 2.32777 X65 -7.04340 0.00000 0.00000 0.00087 0.00091 -7.04249 Y65 -5.36968 0.00000 0.00000 -0.00025 -0.00024 -5.36991 Z65 1.29857 0.00000 0.00000 -0.00048 -0.00046 1.29811 X66 2.11313 0.00000 0.00000 -0.00012 -0.00005 2.11308 Y66 -6.81702 0.00000 0.00000 0.00051 0.00048 -6.81654 Z66 -2.34723 0.00000 0.00000 -0.00202 -0.00190 -2.34913 X67 -5.19838 0.00000 0.00000 0.00215 0.00216 -5.19622 Y67 -5.60074 0.00000 0.00000 -0.00148 -0.00147 -5.60221 Z67 3.54075 0.00000 0.00000 -0.00165 -0.00162 3.53913 X68 -4.52569 0.00000 0.00000 0.00278 0.00278 -4.52291 Y68 -7.55032 0.00000 0.00000 -0.00141 -0.00141 -7.55174 Z68 3.69731 0.00000 0.00000 -0.00349 -0.00345 3.69386 X69 -3.56601 0.00000 0.00000 0.00169 0.00171 -3.56430 Y69 -4.37020 0.00000 0.00000 -0.00085 -0.00085 -4.37105 Z69 3.30269 0.00000 0.00000 -0.00159 -0.00153 3.30116 X70 -6.15124 0.00000 0.00000 0.00296 0.00295 -6.14829 Y70 -5.10545 0.00000 0.00000 -0.00306 -0.00306 -5.10850 Z70 5.30850 0.00000 0.00000 -0.00077 -0.00074 5.30776 X71 -5.75169 0.00000 0.00000 -0.00059 -0.00053 -5.75222 Y71 -6.21961 0.00000 0.00000 0.00120 0.00121 -6.21840 Z71 -1.16233 0.00000 0.00000 -0.00177 -0.00174 -1.16407 X72 -4.11659 0.00000 0.00000 -0.00059 -0.00052 -4.11711 Y72 -5.04831 0.00000 0.00000 0.00115 0.00115 -5.04717 Z72 -1.57838 0.00000 0.00000 -0.00190 -0.00185 -1.58023 X73 -5.11774 0.00000 0.00000 -0.00091 -0.00086 -5.11860 Y73 -8.18091 0.00000 0.00000 0.00095 0.00095 -8.17996 Z73 -0.98720 0.00000 0.00000 -0.00345 -0.00341 -0.99061 X74 -7.07550 0.00000 0.00000 -0.00145 -0.00137 -7.07687 Y74 -6.11187 0.00000 0.00000 0.00252 0.00253 -6.10934 Z74 -2.74843 0.00000 0.00000 -0.00096 -0.00095 -2.74937 X75 0.89426 0.00000 0.00000 -0.00073 -0.00069 0.89357 Y75 -6.83921 0.00000 0.00000 -0.00039 -0.00042 -6.83962 Z75 0.29668 0.00000 0.00000 -0.00233 -0.00222 0.29446 X76 2.35358 0.00000 0.00000 -0.00110 -0.00107 2.35251 Y76 -6.98429 0.00000 0.00000 -0.00105 -0.00108 -6.98537 Z76 1.75654 0.00000 0.00000 -0.00203 -0.00191 1.75463 X77 -0.22066 0.00000 0.00000 -0.00060 -0.00055 -0.22121 Y77 -5.14618 0.00000 0.00000 -0.00036 -0.00038 -5.14656 Z77 0.63551 0.00000 0.00000 -0.00204 -0.00195 0.63356 X78 -0.35556 0.00000 0.00000 -0.00097 -0.00093 -0.35649 Y78 -8.47622 0.00000 0.00000 -0.00031 -0.00033 -8.47654 Z78 0.47886 0.00000 0.00000 -0.00321 -0.00312 0.47573 X79 0.08412 0.00000 0.00000 0.00033 0.00043 0.08455 Y79 -6.65638 0.00000 0.00000 0.00159 0.00156 -6.65482 Z79 -4.42714 0.00000 0.00000 -0.00239 -0.00229 -4.42944 X80 -0.96773 0.00000 0.00000 0.00035 0.00045 -0.96728 Y80 -4.89049 0.00000 0.00000 0.00155 0.00153 -4.88896 Z80 -4.31248 0.00000 0.00000 -0.00180 -0.00171 -4.31420 X81 0.96762 0.00000 0.00000 0.00071 0.00083 0.96845 Y81 -6.77934 0.00000 0.00000 0.00241 0.00238 -6.77696 Z81 -6.29291 0.00000 0.00000 -0.00226 -0.00216 -6.29507 X82 -1.25163 0.00000 0.00000 0.00024 0.00032 -1.25131 Y82 -8.22340 0.00000 0.00000 0.00155 0.00153 -8.22187 Z82 -4.23994 0.00000 0.00000 -0.00339 -0.00330 -4.24324 X83 -9.25721 0.00000 0.00000 0.00124 0.00126 -9.25595 Y83 -7.17403 0.00000 0.00000 -0.00063 -0.00061 -7.17464 Z83 1.80243 0.00000 0.00000 -0.00026 -0.00027 1.80215 X84 -10.25418 0.00000 0.00000 0.00236 0.00237 -10.25182 Y84 -6.71308 0.00000 0.00000 -0.00186 -0.00183 -6.71491 Z84 3.55393 0.00000 0.00000 0.00070 0.00068 3.55460 X85 -10.62257 0.00000 0.00000 0.00024 0.00028 -10.62229 Y85 -7.17896 0.00000 0.00000 0.00039 0.00042 -7.17854 Z85 0.25013 0.00000 0.00000 0.00061 0.00058 0.25071 X86 -8.52172 0.00000 0.00000 0.00141 0.00142 -8.52030 Y86 -9.09573 0.00000 0.00000 -0.00075 -0.00073 -9.09646 Z86 1.98980 0.00000 0.00000 -0.00202 -0.00202 1.98778 X87 3.51281 0.00000 0.00000 -0.00034 -0.00027 3.51253 Y87 -9.33630 0.00000 0.00000 0.00050 0.00046 -9.33584 Z87 -2.67324 0.00000 0.00000 -0.00282 -0.00268 -2.67592 X88 2.16217 0.00000 0.00000 -0.00062 -0.00057 2.16160 Y88 -10.88307 0.00000 0.00000 0.00057 0.00053 -10.88254 Z88 -2.44692 0.00000 0.00000 -0.00414 -0.00402 -2.45093 X89 4.36092 0.00000 0.00000 0.00035 0.00043 4.36135 Y89 -9.52321 0.00000 0.00000 0.00141 0.00137 -9.52185 Z89 -4.54875 0.00000 0.00000 -0.00260 -0.00245 -4.55120 X90 4.99454 0.00000 0.00000 -0.00090 -0.00085 4.99369 Y90 -9.58366 0.00000 0.00000 -0.00045 -0.00050 -9.58416 Z90 -1.25240 0.00000 0.00000 -0.00240 -0.00225 -1.25465 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.008631 0.001800 NO RMS Displacement 0.001808 0.001200 NO Predicted change in Energy=-4.229587D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.433229 0.493197 -0.093384 2 17 0 1.505590 1.405292 3.563785 3 8 0 -0.324660 -0.883365 0.876498 4 8 0 1.973485 -0.615125 -0.187847 5 7 0 -0.906684 1.695374 0.634844 6 7 0 1.502349 2.079194 -0.091767 7 6 0 -1.594403 -1.087083 1.147195 8 6 0 -2.063301 -2.417137 1.354338 9 6 0 -3.396475 -2.573660 1.688436 10 1 0 -3.785255 -3.571694 1.843264 11 6 0 -4.290039 -1.502215 1.838523 12 6 0 -3.841173 -0.225149 1.640799 13 1 0 -4.506118 0.624895 1.744788 14 6 0 -2.500507 -0.005708 1.273468 15 6 0 -2.046112 1.336615 1.132230 16 1 0 -2.713902 2.109076 1.507783 17 6 0 -0.441174 3.081406 0.850024 18 1 0 0.000055 3.077613 1.855032 19 6 0 -1.481890 4.191984 0.754805 20 1 0 -2.277529 4.055694 1.489197 21 1 0 -1.944303 4.181902 -0.238916 22 6 0 -0.802158 5.542286 1.004486 23 1 0 -0.449383 5.575751 2.041676 24 1 0 -1.535639 6.343909 0.892249 25 6 0 0.376561 5.769877 0.059864 26 1 0 0.871894 6.714591 0.294899 27 1 0 0.007072 5.852248 -0.968908 28 6 0 1.397522 4.629757 0.132506 29 1 0 2.184136 4.807654 -0.604322 30 1 0 1.865767 4.601439 1.123501 31 6 0 0.693031 3.306444 -0.135024 32 1 0 0.267732 3.347853 -1.145648 33 6 0 2.793646 2.123687 -0.176501 34 1 0 3.260984 3.105529 -0.186998 35 6 0 3.689422 1.023950 -0.288459 36 6 0 5.066942 1.321773 -0.394651 37 1 0 5.387240 2.356973 -0.340301 38 6 0 5.973575 0.315374 -0.571553 39 6 0 5.513039 -1.010805 -0.669568 40 1 0 6.253869 -1.782291 -0.836399 41 6 0 4.182769 -1.367332 -0.572846 42 6 0 3.228184 -0.320100 -0.345978 43 8 0 -0.088867 0.389834 -1.592461 44 1 0 7.032341 0.526649 -0.653647 45 1 0 -5.322209 -1.693915 2.102815 46 6 0 -2.334693 1.466129 -2.082065 47 6 0 -1.115049 1.331017 -2.759811 48 1 0 -2.569284 2.449532 -1.685849 49 1 0 -0.539591 2.250396 -2.811153 50 6 0 -0.910521 0.449791 -3.960764 51 1 0 -1.490934 -0.469000 -3.921861 52 1 0 -1.209531 1.008406 -4.852018 53 1 0 0.147823 0.202120 -4.056228 54 6 0 -3.324385 0.456631 -1.865423 55 6 0 -3.023724 -0.920841 -1.862695 56 6 0 -4.644797 0.860871 -1.579926 57 6 0 -4.020649 -1.851775 -1.633118 58 1 0 -2.001102 -1.250901 -1.992717 59 6 0 -5.640462 -0.076141 -1.386301 60 1 0 -4.875976 1.919598 -1.536698 61 6 0 -5.329690 -1.435036 -1.413263 62 1 0 -3.775604 -2.906541 -1.607949 63 1 0 -6.656671 0.244894 -1.192708 64 1 0 -6.107363 -2.169767 -1.240958 65 6 0 3.721660 -2.822270 -0.721086 66 6 0 -1.118922 -3.614675 1.208987 67 6 0 2.742650 -2.933057 -1.906526 68 1 0 2.387332 -3.964122 -1.999262 69 1 0 1.878589 -2.283966 -1.771789 70 1 0 3.244485 -2.660818 -2.840372 71 6 0 3.041726 -3.286530 0.577980 72 1 0 2.176183 -2.670201 0.806652 73 1 0 2.707401 -4.323830 0.475219 74 1 0 3.744153 -3.237390 1.416217 75 6 0 -0.476099 -3.610570 -0.191146 76 1 0 -1.249446 -3.679940 -0.963260 77 1 0 0.112507 -2.712035 -0.361649 78 1 0 0.186179 -4.474928 -0.297915 79 6 0 -0.043575 -3.540176 2.308792 80 1 0 0.511891 -2.604477 2.257236 81 1 0 -0.509461 -3.616334 3.296097 82 1 0 0.664058 -4.367482 2.199752 83 6 0 4.893535 -3.772947 -1.000549 84 1 0 5.418581 -3.518755 -1.926081 85 1 0 5.618054 -3.783356 -0.180935 86 1 0 4.505184 -4.789205 -1.109413 87 6 0 -1.857705 -4.950502 1.368365 88 1 0 -1.142140 -5.766802 1.238905 89 1 0 -2.304979 -5.060492 2.360367 90 1 0 -2.642713 -5.074388 0.616253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0902256 0.0721037 0.0535220 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7003.4355264187 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7003.3222482433 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000068 0.000115 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= 79505712. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 424. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 2831 514. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 5148. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 2831 514. Error on total polarization charges = 0.02273 SCF Done: E(RwB97XD) = -3383.94055068 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000002068 -0.000000430 -0.000003451 2 17 -0.000005274 0.000000666 0.000005470 3 8 0.000003886 -0.000001307 0.000000642 4 8 0.000002532 -0.000002071 0.000000317 5 7 -0.000003390 0.000000806 0.000000789 6 7 -0.000001274 -0.000002536 -0.000005032 7 6 0.000001022 0.000000758 -0.000000453 8 6 0.000000868 0.000001481 0.000000292 9 6 0.000001440 0.000001745 -0.000000405 10 1 0.000000843 0.000000879 0.000000019 11 6 0.000000773 0.000002953 -0.000000851 12 6 -0.000000536 0.000002691 -0.000000900 13 1 0.000000069 0.000001599 -0.000000290 14 6 -0.000000400 0.000001313 -0.000000777 15 6 -0.000001057 0.000001539 -0.000000303 16 1 -0.000000684 0.000000592 -0.000000598 17 6 -0.000002172 -0.000000194 -0.000000976 18 1 -0.000000684 -0.000000510 0.000000713 19 6 -0.000003410 0.000000681 -0.000000991 20 1 -0.000001128 0.000000294 -0.000000832 21 1 -0.000001312 0.000000454 -0.000000433 22 6 -0.000004203 0.000000257 -0.000001401 23 1 -0.000001990 -0.000000036 -0.000000710 24 1 -0.000002128 0.000000127 -0.000000681 25 6 -0.000004706 -0.000000549 -0.000001040 26 1 -0.000002400 -0.000000070 -0.000000468 27 1 -0.000001521 0.000000050 -0.000000149 28 6 -0.000003464 -0.000000816 -0.000000525 29 1 -0.000001699 -0.000000729 -0.000000066 30 1 -0.000001670 -0.000000800 -0.000000427 31 6 -0.000002455 -0.000000566 -0.000000853 32 1 -0.000001091 -0.000000118 -0.000000283 33 6 -0.000000295 -0.000001939 -0.000002215 34 1 -0.000000968 -0.000001003 0.000000349 35 6 -0.000000416 -0.000002276 0.000000242 36 6 -0.000001780 -0.000003442 0.000001283 37 1 -0.000000753 -0.000001626 0.000000665 38 6 -0.000000051 -0.000004723 0.000001832 39 6 0.000000384 -0.000003662 0.000001859 40 1 0.000000061 -0.000001921 0.000001072 41 6 0.000001160 -0.000004087 0.000001325 42 6 -0.000000820 -0.000002208 0.000001273 43 8 -0.000000670 0.000000954 0.000000514 44 1 -0.000000659 -0.000002088 0.000001192 45 1 0.000000462 0.000001467 -0.000000397 46 6 -0.000000908 0.000002266 -0.000000837 47 6 -0.000000158 0.000001413 -0.000000153 48 1 -0.000000649 0.000001011 -0.000000559 49 1 -0.000000734 0.000000375 -0.000000190 50 6 0.000000613 0.000002661 -0.000001357 51 1 0.000001693 -0.000001475 -0.000000459 52 1 0.000000772 0.000001555 0.000001460 53 1 -0.000001593 0.000000069 -0.000000131 54 6 0.000000084 0.000002648 -0.000000933 55 6 0.000001173 0.000002360 -0.000000871 56 6 -0.000000192 0.000003703 -0.000001513 57 6 0.000000873 0.000003301 -0.000000507 58 1 -0.000000136 0.000000605 0.000000273 59 6 0.000000055 0.000004749 -0.000001594 60 1 -0.000000340 0.000001913 -0.000000751 61 6 0.000001904 0.000004158 -0.000001017 62 1 0.000000692 0.000000727 -0.000000192 63 1 0.000000497 0.000002484 -0.000000911 64 1 0.000000719 0.000002101 -0.000000502 65 6 0.000002282 -0.000002317 0.000001377 66 6 0.000002197 0.000000798 0.000000638 67 6 0.000002743 -0.000002075 0.000001283 68 1 0.000001390 -0.000000063 0.000000452 69 1 0.000001059 -0.000000575 0.000000354 70 1 0.000001037 -0.000001077 0.000000358 71 6 0.000002497 -0.000002557 0.000001649 72 1 0.000000342 -0.000001734 0.000000237 73 1 0.000001018 -0.000000120 0.000000414 74 1 0.000000435 -0.000001109 0.000000423 75 6 0.000002850 0.000000419 0.000000759 76 1 0.000001405 0.000000555 0.000000439 77 1 0.000000892 -0.000000770 0.000000520 78 1 0.000001300 -0.000000220 0.000000326 79 6 0.000001828 -0.000001050 0.000000580 80 1 0.000000230 0.000001274 0.000000602 81 1 0.000000849 -0.000000333 -0.000000332 82 1 0.000001033 -0.000000689 0.000000468 83 6 0.000002649 -0.000003804 0.000002149 84 1 0.000001372 -0.000002164 0.000000718 85 1 0.000000827 -0.000001692 0.000000896 86 1 0.000001331 -0.000000309 0.000000650 87 6 0.000003078 0.000000759 0.000000637 88 1 0.000001362 -0.000000376 0.000000473 89 1 0.000001457 0.000000369 -0.000000432 90 1 0.000001797 0.000000636 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 24 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20861 0.00008 0.00009 0.00022 0.00035 Eigenvalues --- 0.00049 0.00060 0.00074 0.00079 0.00105 Eigenvalues --- 0.00118 0.00132 0.00148 0.00164 0.00167 Eigenvalues --- 0.00177 0.00195 0.00222 0.00263 0.00276 Eigenvalues --- 0.00291 0.00312 0.00334 0.00348 0.00373 Eigenvalues --- 0.00433 0.00440 0.00486 0.00511 0.00558 Eigenvalues --- 0.00572 0.00586 0.00637 0.00672 0.00776 Eigenvalues --- 0.00803 0.00866 0.00919 0.00976 0.01110 Eigenvalues --- 0.01190 0.01253 0.01280 0.01301 0.01329 Eigenvalues --- 0.01421 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01965 0.02111 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03296 0.03357 0.03529 0.03630 Eigenvalues --- 0.03722 0.03869 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06579 0.06728 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09720 0.09824 Eigenvalues --- 0.09925 0.10215 0.10454 0.10667 0.10769 Eigenvalues --- 0.10835 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13425 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19581 0.19928 Eigenvalues --- 0.19950 0.20091 0.20503 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28965 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37391 0.39414 0.40766 0.41312 0.41813 Eigenvalues --- 0.42232 0.42439 0.44043 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49442 0.51547 0.52268 Eigenvalues --- 0.54222 0.59161 0.60363 0.61310 0.62003 Eigenvalues --- 0.62764 0.63274 0.66211 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70730 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74056 0.75687 Eigenvalues --- 0.76301 0.76924 0.77205 0.79051 0.79935 Eigenvalues --- 0.80254 0.80682 0.80888 0.81128 0.81416 Eigenvalues --- 0.81471 0.82445 0.82931 0.83169 0.83820 Eigenvalues --- 0.83901 0.84605 0.85288 0.85646 0.86802 Eigenvalues --- 0.87227 0.87391 0.87456 0.87613 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14954 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29901 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47299 -0.46783 -0.39878 0.39376 -0.32970 Y43 Z46 Z48 Y46 Z4 1 0.24503 -0.10190 0.08841 -0.08679 0.07807 RFO step: Lambda0=2.622901896D-14 Lambda=-2.22198132D-08. Linear search not attempted -- option 19 set. TrRot= -0.000045 0.000006 0.000030 0.000001 0.000010 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83314 0.00000 0.00000 0.00004 0.00000 -0.83314 Y1 0.91506 0.00000 0.00000 0.00001 0.00002 0.91508 Z1 0.19308 0.00000 0.00000 -0.00019 -0.00015 0.19294 X2 -2.84913 -0.00001 0.00000 -0.00264 -0.00276 -2.85189 Y2 2.71341 0.00000 0.00000 0.00031 0.00031 2.71371 Z2 -6.70197 0.00001 0.00000 0.00220 0.00226 -6.69971 X3 0.60525 0.00000 0.00000 0.00017 0.00011 0.60536 Y3 -1.66409 0.00000 0.00000 -0.00005 -0.00004 -1.66413 Z3 -1.66603 0.00000 0.00000 -0.00005 -0.00002 -1.66605 X4 -3.74178 0.00000 0.00000 0.00005 0.00001 -3.74177 Y4 -1.18442 0.00000 0.00000 -0.00001 -0.00001 -1.18442 Z4 0.34297 0.00000 0.00000 -0.00021 -0.00014 0.34283 X5 1.69885 0.00000 0.00000 0.00013 0.00007 1.69893 Y5 3.20483 0.00000 0.00000 -0.00003 -0.00002 3.20481 Z5 -1.15308 0.00000 0.00000 -0.00005 -0.00004 -1.15312 X6 -2.85682 0.00000 0.00000 0.00008 0.00003 -2.85679 Y6 3.90979 0.00000 0.00000 0.00001 0.00001 3.90980 Z6 0.21979 -0.00001 0.00000 -0.00023 -0.00017 0.21962 X7 3.00606 0.00000 0.00000 0.00017 0.00010 3.00617 Y7 -2.04070 0.00000 0.00000 -0.00005 -0.00004 -2.04074 Z7 -2.17749 0.00000 0.00000 0.00001 0.00001 -2.17748 X8 3.89566 0.00000 0.00000 0.00018 0.00012 3.89578 Y8 -4.54865 0.00000 0.00000 -0.00006 -0.00005 -4.54869 Z8 -2.59533 0.00000 0.00000 0.00010 0.00009 -2.59524 X9 6.41645 0.00000 0.00000 0.00018 0.00011 6.41656 Y9 -4.83461 0.00000 0.00000 -0.00006 -0.00004 -4.83465 Z9 -3.22539 0.00000 0.00000 0.00009 0.00005 -3.22534 X10 7.15377 0.00000 0.00000 0.00019 0.00013 7.15390 Y10 -6.71643 0.00000 0.00000 -0.00006 -0.00004 -6.71648 Z10 -3.53766 0.00000 0.00000 0.00014 0.00010 -3.53756 X11 8.10329 0.00000 0.00000 0.00016 0.00009 8.10337 Y11 -2.80498 0.00000 0.00000 -0.00005 -0.00003 -2.80501 Z11 -3.48337 0.00000 0.00000 0.00002 -0.00004 -3.48341 X12 7.25169 0.00000 0.00000 0.00016 0.00008 7.25177 Y12 -0.39693 0.00000 0.00000 -0.00005 -0.00002 -0.39695 Z12 -3.08438 0.00000 0.00000 -0.00002 -0.00007 -3.08445 X13 8.50681 0.00000 0.00000 0.00015 0.00007 8.50688 Y13 1.21289 0.00000 0.00000 -0.00004 -0.00002 1.21287 Z13 -3.26070 0.00000 0.00000 -0.00005 -0.00011 -3.26081 X14 4.71649 0.00000 0.00000 0.00016 0.00009 4.71658 Y14 0.00721 0.00000 0.00000 -0.00004 -0.00003 0.00718 Z14 -2.39022 0.00000 0.00000 -0.00002 -0.00004 -2.39026 X15 3.85450 0.00000 0.00000 0.00015 0.00008 3.85458 Y15 2.53976 0.00000 0.00000 -0.00005 -0.00003 2.53972 Z15 -2.09661 0.00000 0.00000 -0.00002 -0.00003 -2.09664 X16 5.11608 0.00000 0.00000 0.00017 0.00009 5.11617 Y16 4.00870 0.00000 0.00000 -0.00005 -0.00004 4.00867 Z16 -2.78770 0.00000 0.00000 0.00001 -0.00001 -2.78771 X17 0.81697 0.00000 0.00000 0.00020 0.00012 0.81710 Y17 5.82745 0.00000 0.00000 -0.00001 0.00000 5.82745 Z17 -1.53207 0.00000 0.00000 -0.00005 -0.00003 -1.53210 X18 -0.01341 0.00000 0.00000 0.00029 0.00019 -0.01322 Y18 5.84055 0.00000 0.00000 0.00005 0.00005 5.84060 Z18 -3.43272 0.00000 0.00000 -0.00009 -0.00006 -3.43278 X19 2.78097 0.00000 0.00000 0.00020 0.00013 2.78110 Y19 7.92616 0.00000 0.00000 -0.00003 -0.00002 7.92614 Z19 -1.32519 0.00000 0.00000 0.00012 0.00012 -1.32506 X20 4.28729 0.00000 0.00000 0.00034 0.00025 4.28753 Y20 7.68575 0.00000 0.00000 -0.00005 -0.00003 7.68572 Z20 -2.71305 0.00000 0.00000 0.00027 0.00025 -2.71280 X21 3.65145 0.00000 0.00000 0.00003 -0.00003 3.65142 Y21 7.88713 0.00000 0.00000 -0.00003 -0.00002 7.88711 Z21 0.55392 0.00000 0.00000 0.00021 0.00020 0.55412 X22 1.49446 0.00000 0.00000 0.00026 0.00018 1.49464 Y22 10.48155 0.00000 0.00000 -0.00002 -0.00001 10.48154 Z22 -1.77086 0.00000 0.00000 -0.00001 0.00001 -1.77085 X23 0.83126 0.00000 0.00000 0.00045 0.00035 0.83161 Y23 10.56591 0.00000 0.00000 -0.00003 -0.00002 10.56589 Z23 -3.73124 0.00000 0.00000 -0.00007 -0.00005 -3.73129 X24 2.87846 0.00000 0.00000 0.00025 0.00017 2.87863 Y24 11.99546 0.00000 0.00000 -0.00003 -0.00002 11.99544 Z24 -1.53938 0.00000 0.00000 0.00012 0.00012 -1.53926 X25 -0.73667 0.00000 0.00000 0.00010 0.00003 -0.73664 Y25 10.88926 0.00000 0.00000 0.00000 0.00001 10.88927 Z25 0.01488 0.00000 0.00000 -0.00022 -0.00018 0.01469 X26 -1.67391 0.00000 0.00000 0.00013 0.00006 -1.67385 Y26 12.67833 0.00000 0.00000 -0.00001 0.00000 12.67832 Z26 -0.41103 0.00000 0.00000 -0.00034 -0.00029 -0.41132 X27 -0.04210 0.00000 0.00000 -0.00008 -0.00012 -0.04223 Y27 11.02400 0.00000 0.00000 0.00004 0.00004 11.02404 Z27 1.96185 0.00000 0.00000 -0.00016 -0.00013 1.96172 X28 -2.66335 0.00000 0.00000 0.00011 0.00005 -2.66331 Y28 8.73430 0.00000 0.00000 0.00000 0.00000 8.73429 Z28 -0.14990 0.00000 0.00000 -0.00034 -0.00029 -0.15018 X29 -4.15271 0.00000 0.00000 0.00000 -0.00005 -4.15276 Y29 9.05329 0.00000 0.00000 0.00003 0.00002 9.05332 Z29 1.24348 0.00000 0.00000 -0.00047 -0.00039 1.24309 X30 -3.54479 0.00000 0.00000 0.00026 0.00017 -3.54461 Y30 8.70070 0.00000 0.00000 -0.00005 -0.00005 8.70065 Z30 -2.02468 0.00000 0.00000 -0.00041 -0.00034 -2.02503 X31 -1.33018 0.00000 0.00000 0.00008 0.00002 -1.33015 Y31 6.22958 0.00000 0.00000 0.00000 0.00001 6.22958 Z31 0.33015 0.00000 0.00000 -0.00020 -0.00015 0.33000 X32 -0.52999 0.00000 0.00000 -0.00005 -0.00008 -0.53008 Y32 6.28741 0.00000 0.00000 0.00005 0.00005 6.28746 Z32 2.24216 0.00000 0.00000 -0.00014 -0.00011 2.24205 X33 -5.29740 0.00000 0.00000 0.00009 0.00004 -5.29735 Y33 3.98940 0.00000 0.00000 0.00001 0.00001 3.98941 Z33 0.37644 0.00000 0.00000 -0.00019 -0.00010 0.37633 X34 -6.18264 0.00000 0.00000 0.00010 0.00004 -6.18260 Y34 5.84351 0.00000 0.00000 0.00001 0.00000 5.84351 Z34 0.41536 0.00000 0.00000 -0.00018 -0.00008 0.41528 X35 -6.98822 0.00000 0.00000 0.00008 0.00004 -6.98819 Y35 1.90712 0.00000 0.00000 0.00002 0.00001 1.90713 Z35 0.56176 0.00000 0.00000 -0.00011 0.00000 0.56176 X36 -9.59234 0.00000 0.00000 0.00010 0.00006 -9.59228 Y36 2.46479 0.00000 0.00000 0.00006 0.00005 2.46483 Z36 0.76399 0.00000 0.00000 0.00008 0.00021 0.76421 X37 -10.19962 0.00000 0.00000 0.00013 0.00008 -10.19953 Y37 4.42139 0.00000 0.00000 0.00007 0.00005 4.42145 Z37 0.68201 0.00000 0.00000 0.00015 0.00028 0.68230 X38 -11.30410 0.00000 0.00000 0.00009 0.00006 -11.30404 Y38 0.55748 0.00000 0.00000 0.00008 0.00007 0.55755 Z38 1.07397 0.00000 0.00000 0.00021 0.00036 1.07433 X39 -10.43135 0.00000 0.00000 0.00006 0.00003 -10.43132 Y39 -1.94959 0.00000 0.00000 0.00007 0.00005 -1.94953 Z39 1.23281 0.00000 0.00000 0.00009 0.00023 1.23304 X40 -11.83025 0.00000 0.00000 0.00005 0.00003 -11.83022 Y40 -3.41244 0.00000 0.00000 0.00009 0.00007 -3.41237 Z40 1.52927 0.00000 0.00000 0.00016 0.00031 1.52958 X41 -7.91643 0.00000 0.00000 0.00004 0.00001 -7.91642 Y41 -2.61849 0.00000 0.00000 0.00003 0.00002 -2.61847 Z41 1.04707 0.00000 0.00000 -0.00012 -0.00001 1.04707 X42 -6.11397 0.00000 0.00000 0.00005 0.00002 -6.11395 Y42 -0.63287 0.00000 0.00000 0.00001 0.00001 -0.63286 Z42 0.64371 0.00000 0.00000 -0.00015 -0.00006 0.64365 X43 0.14861 0.00000 0.00000 -0.00010 -0.00011 0.14850 Y43 0.68924 0.00000 0.00000 0.00005 0.00006 0.68929 Z43 3.02535 0.00000 0.00000 -0.00013 -0.00010 3.02525 X44 -13.30560 0.00000 0.00000 0.00011 0.00008 -13.30552 Y44 0.95279 0.00000 0.00000 0.00012 0.00010 0.95288 Z44 1.22993 0.00000 0.00000 0.00039 0.00056 1.23049 X45 10.05510 0.00000 0.00000 0.00016 0.00008 10.05518 Y45 -3.15951 0.00000 0.00000 -0.00005 -0.00002 -3.15953 Z45 -3.98330 0.00000 0.00000 0.00001 -0.00006 -3.98336 X46 4.38866 0.00000 0.00000 -0.00006 -0.00007 4.38859 Y46 2.71735 0.00000 0.00000 0.00002 0.00003 2.71738 Z46 3.98086 0.00000 0.00000 -0.00007 -0.00008 3.98077 X47 2.08186 0.00000 0.00000 -0.00009 -0.00008 2.08178 Y47 2.44523 0.00000 0.00000 0.00004 0.00005 2.44528 Z47 5.25452 0.00000 0.00000 -0.00011 -0.00011 5.25441 X48 4.83124 0.00000 0.00000 -0.00003 -0.00005 4.83119 Y48 4.58443 0.00000 0.00000 0.00002 0.00003 4.58446 Z48 3.25369 0.00000 0.00000 -0.00005 -0.00007 3.25362 X49 0.99229 0.00000 0.00000 -0.00006 -0.00006 0.99223 Y49 4.18022 0.00000 0.00000 0.00005 0.00006 4.18028 Z49 5.36894 0.00000 0.00000 -0.00012 -0.00010 5.36884 X50 1.69315 0.00000 0.00000 -0.00016 -0.00013 1.69302 Y50 0.75433 0.00000 0.00000 0.00003 0.00004 0.75437 Z50 7.50458 0.00000 0.00000 -0.00013 -0.00012 7.50446 X51 2.79204 0.00000 0.00000 -0.00045 -0.00042 2.79162 Y51 -0.97980 0.00000 0.00000 -0.00017 -0.00016 -0.97996 Z51 7.41369 0.00000 0.00000 -0.00028 -0.00028 7.41341 X52 2.25399 0.00000 0.00000 0.00018 0.00022 2.25422 Y52 1.79173 0.00000 0.00000 -0.00011 -0.00009 1.79163 Z52 9.20149 0.00000 0.00000 -0.00013 -0.00013 9.20136 X53 -0.30663 0.00000 0.00000 -0.00024 -0.00021 -0.30683 Y53 0.28212 0.00000 0.00000 0.00037 0.00037 0.28249 Z53 7.67614 0.00000 0.00000 0.00002 0.00006 7.67619 X54 6.26177 0.00000 0.00000 -0.00006 -0.00006 6.26171 Y54 0.81641 0.00000 0.00000 0.00001 0.00003 0.81644 Z54 3.55360 0.00000 0.00000 -0.00003 -0.00007 3.55353 X55 5.69652 0.00000 0.00000 -0.00006 -0.00006 5.69646 Y55 -1.78704 0.00000 0.00000 0.00001 0.00003 -1.78701 Z55 3.51839 0.00000 0.00000 -0.00006 -0.00009 3.51831 X56 8.75710 0.00000 0.00000 -0.00005 -0.00006 8.75704 Y56 1.58902 0.00000 0.00000 0.00001 0.00003 1.58905 Z56 3.02715 0.00000 0.00000 0.00001 -0.00005 3.02709 X57 7.58318 0.00000 0.00000 -0.00005 -0.00006 7.58312 Y57 -3.53923 0.00000 0.00000 0.00001 0.00003 -3.53920 Z57 3.06837 0.00000 0.00000 -0.00002 -0.00007 3.06830 X58 3.76431 0.00000 0.00000 -0.00007 -0.00007 3.76424 Y58 -2.41558 0.00000 0.00000 0.00001 0.00003 -2.41555 Z58 3.75364 0.00000 0.00000 -0.00010 -0.00011 3.75353 X59 10.64126 0.00000 0.00000 -0.00004 -0.00006 10.64120 Y59 -0.17542 0.00000 0.00000 0.00001 0.00004 -0.17538 Z59 2.64493 0.00000 0.00000 0.00003 -0.00005 2.64488 X60 9.19187 0.00000 0.00000 -0.00004 -0.00006 9.19181 Y60 3.59099 0.00000 0.00000 0.00001 0.00003 3.59102 Z60 2.96856 0.00000 0.00000 0.00001 -0.00005 2.96851 X61 10.05677 0.00000 0.00000 -0.00005 -0.00006 10.05671 Y61 -2.74441 0.00000 0.00000 0.00001 0.00003 -2.74438 Z61 2.66619 0.00000 0.00000 0.00002 -0.00005 2.66613 X62 7.12242 0.00000 0.00000 -0.00006 -0.00006 7.12236 Y62 -5.53230 0.00000 0.00000 0.00001 0.00003 -5.53227 Z62 2.99775 0.00000 0.00000 -0.00004 -0.00009 2.99767 X63 12.56159 0.00000 0.00000 -0.00004 -0.00006 12.56154 Y63 0.43740 0.00000 0.00000 0.00001 0.00004 0.43744 Z63 2.28935 0.00000 0.00000 0.00005 -0.00005 2.28930 X64 11.52849 0.00000 0.00000 -0.00004 -0.00005 11.52843 Y64 -4.12752 0.00000 0.00000 0.00001 0.00004 -4.12748 Z64 2.32777 0.00000 0.00000 0.00004 -0.00005 2.32772 X65 -7.04249 0.00000 0.00000 -0.00001 -0.00003 -7.04253 Y65 -5.36991 0.00000 0.00000 0.00000 -0.00001 -5.36992 Z65 1.29811 0.00000 0.00000 -0.00028 -0.00017 1.29793 X66 2.11308 0.00000 0.00000 0.00019 0.00014 2.11322 Y66 -6.81654 0.00000 0.00000 -0.00007 -0.00006 -6.81660 Z66 -2.34913 0.00000 0.00000 0.00017 0.00018 -2.34895 X67 -5.19622 0.00000 0.00000 -0.00003 -0.00003 -5.19625 Y67 -5.60221 0.00000 0.00000 -0.00016 -0.00017 -5.60238 Z67 3.53913 0.00000 0.00000 -0.00029 -0.00020 3.53893 X68 -4.52291 0.00000 0.00000 -0.00002 -0.00001 -4.52292 Y68 -7.55174 0.00000 0.00000 -0.00017 -0.00017 -7.55191 Z68 3.69386 0.00000 0.00000 -0.00043 -0.00035 3.69350 X69 -3.56430 0.00000 0.00000 -0.00003 -0.00003 -3.56433 Y69 -4.37105 0.00000 0.00000 -0.00014 -0.00014 -4.37119 Z69 3.30116 0.00000 0.00000 -0.00018 -0.00012 3.30104 X70 -6.14829 0.00000 0.00000 -0.00004 -0.00002 -6.14831 Y70 -5.10850 0.00000 0.00000 -0.00030 -0.00031 -5.10882 Z70 5.30776 0.00000 0.00000 -0.00026 -0.00016 5.30759 X71 -5.75222 0.00000 0.00000 -0.00001 -0.00006 -5.75228 Y71 -6.21840 0.00000 0.00000 0.00011 0.00010 -6.21829 Z71 -1.16407 0.00000 0.00000 -0.00032 -0.00023 -1.16430 X72 -4.11711 0.00000 0.00000 0.00004 -0.00002 -4.11713 Y72 -5.04717 0.00000 0.00000 0.00007 0.00007 -5.04710 Z72 -1.58023 0.00000 0.00000 -0.00023 -0.00016 -1.58039 X73 -5.11860 0.00000 0.00000 -0.00009 -0.00012 -5.11872 Y73 -8.17996 0.00000 0.00000 0.00008 0.00007 -8.17989 Z73 -0.99061 0.00000 0.00000 -0.00042 -0.00034 -0.99095 X74 -7.07687 0.00000 0.00000 0.00001 -0.00006 -7.07693 Y74 -6.10934 0.00000 0.00000 0.00025 0.00024 -6.10909 Z74 -2.74937 0.00000 0.00000 -0.00032 -0.00022 -2.74959 X75 0.89357 0.00000 0.00000 0.00013 0.00011 0.89367 Y75 -6.83962 0.00000 0.00000 0.00003 0.00003 -6.83959 Z75 0.29446 0.00000 0.00000 0.00015 0.00017 0.29462 X76 2.35251 0.00000 0.00000 0.00010 0.00008 2.35259 Y76 -6.98537 0.00000 0.00000 0.00010 0.00011 -6.98526 Z76 1.75463 0.00000 0.00000 0.00020 0.00020 1.75483 X77 -0.22121 0.00000 0.00000 0.00010 0.00007 -0.22114 Y77 -5.14656 0.00000 0.00000 0.00002 0.00002 -5.14653 Z77 0.63356 0.00000 0.00000 0.00006 0.00009 0.63365 X78 -0.35649 0.00000 0.00000 0.00015 0.00012 -0.35637 Y78 -8.47654 0.00000 0.00000 0.00002 0.00002 -8.47652 Z78 0.47573 0.00000 0.00000 0.00017 0.00021 0.47594 X79 0.08455 0.00000 0.00000 0.00023 0.00015 0.08469 Y79 -6.65482 0.00000 0.00000 -0.00015 -0.00014 -6.65496 Z79 -4.42944 0.00000 0.00000 0.00014 0.00016 -4.42927 X80 -0.96728 0.00000 0.00000 0.00026 0.00018 -0.96710 Y80 -4.88896 0.00000 0.00000 -0.00012 -0.00012 -4.88907 Z80 -4.31420 0.00000 0.00000 0.00004 0.00008 -4.31411 X81 0.96845 0.00000 0.00000 0.00025 0.00015 0.96860 Y81 -6.77696 0.00000 0.00000 -0.00026 -0.00025 -6.77721 Z81 -6.29507 0.00000 0.00000 0.00015 0.00017 -6.29489 X82 -1.25131 0.00000 0.00000 0.00020 0.00013 -1.25118 Y82 -8.22187 0.00000 0.00000 -0.00012 -0.00012 -8.22199 Z82 -4.24324 0.00000 0.00000 0.00020 0.00024 -4.24300 X83 -9.25595 0.00000 0.00000 -0.00005 -0.00006 -9.25601 Y83 -7.17464 0.00000 0.00000 0.00001 -0.00001 -7.17465 Z83 1.80215 0.00000 0.00000 -0.00041 -0.00028 1.80187 X84 -10.25182 0.00000 0.00000 -0.00001 -0.00001 -10.25182 Y84 -6.71491 0.00000 0.00000 -0.00015 -0.00016 -6.71507 Z84 3.55460 0.00000 0.00000 -0.00035 -0.00021 3.55439 X85 -10.62229 0.00000 0.00000 -0.00008 -0.00011 -10.62239 Y85 -7.17854 0.00000 0.00000 0.00019 0.00017 -7.17837 Z85 0.25071 0.00000 0.00000 -0.00038 -0.00024 0.25047 X86 -8.52030 0.00000 0.00000 -0.00009 -0.00009 -8.52039 Y86 -9.09646 0.00000 0.00000 -0.00002 -0.00003 -9.09649 Z86 1.98778 0.00000 0.00000 -0.00060 -0.00048 1.98729 X87 3.51253 0.00000 0.00000 0.00021 0.00016 3.51269 Y87 -9.33584 0.00000 0.00000 -0.00008 -0.00006 -9.33590 Z87 -2.67592 0.00000 0.00000 0.00031 0.00031 -2.67561 X88 2.16160 0.00000 0.00000 0.00022 0.00017 2.16177 Y88 -10.88254 0.00000 0.00000 -0.00008 -0.00007 -10.88261 Z88 -2.45093 0.00000 0.00000 0.00038 0.00038 -2.45055 X89 4.36135 0.00000 0.00000 0.00024 0.00016 4.36152 Y89 -9.52185 0.00000 0.00000 -0.00017 -0.00015 -9.52200 Z89 -4.55120 0.00000 0.00000 0.00033 0.00032 -4.55089 X90 4.99369 0.00000 0.00000 0.00020 0.00016 4.99385 Y90 -9.58416 0.00000 0.00000 0.00001 0.00002 -9.58414 Z90 -1.25465 0.00000 0.00000 0.00035 0.00032 -1.25433 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002758 0.001800 NO RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-1.800629D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.433203 0.493171 -0.093272 2 17 0 1.507151 1.405347 3.562604 3 8 0 -0.324813 -0.883377 0.876552 4 8 0 1.973381 -0.615263 -0.187778 5 7 0 -0.906659 1.695408 0.634932 6 7 0 1.502406 2.079095 -0.091658 7 6 0 -1.594562 -1.087017 1.147256 8 6 0 -2.063549 -2.417047 1.354359 9 6 0 -3.396721 -2.573483 1.688504 10 1 0 -3.785569 -3.571494 1.843310 11 6 0 -4.290202 -1.501975 1.838660 12 6 0 -3.841254 -0.224935 1.640951 13 1 0 -4.506139 0.625153 1.744980 14 6 0 -2.500585 -0.005579 1.273579 15 6 0 -2.046103 1.336713 1.132334 16 1 0 -2.713844 2.109213 1.507892 17 6 0 -0.441083 3.081421 0.850105 18 1 0 0.000129 3.077622 1.855117 19 6 0 -1.481734 4.192056 0.754830 20 1 0 -2.277430 4.055808 1.489168 21 1 0 -1.944083 4.182012 -0.238921 22 6 0 -0.801937 5.542316 1.004567 23 1 0 -0.449228 5.575750 2.041780 24 1 0 -1.535364 6.343984 0.892289 25 6 0 0.376856 5.769847 0.060021 26 1 0 0.872239 6.714522 0.295108 27 1 0 0.007433 5.852266 -0.968771 28 6 0 1.397737 4.629656 0.132692 29 1 0 2.184399 4.807520 -0.604093 30 1 0 1.865933 4.601277 1.123709 31 6 0 0.693170 3.306395 -0.134901 32 1 0 0.267909 3.347861 -1.145539 33 6 0 2.793697 2.123505 -0.176453 34 1 0 3.261098 3.105316 -0.186964 35 6 0 3.689405 1.023717 -0.288486 36 6 0 5.066928 1.321469 -0.394819 37 1 0 5.387282 2.356654 -0.340507 38 6 0 5.973495 0.315026 -0.571821 39 6 0 5.512887 -1.011131 -0.669763 40 1 0 6.253665 -1.782653 -0.836657 41 6 0 4.182610 -1.367593 -0.572894 42 6 0 3.228092 -0.320309 -0.345974 43 8 0 -0.088873 0.389869 -1.592362 44 1 0 7.032261 0.526251 -0.654041 45 1 0 -5.322376 -1.693608 2.102987 46 6 0 -2.334662 1.466295 -2.081927 47 6 0 -1.115034 1.331118 -2.759686 48 1 0 -2.569193 2.449713 -1.685710 49 1 0 -0.539530 2.250469 -2.811036 50 6 0 -0.910561 0.449883 -3.960642 51 1 0 -1.490877 -0.468978 -3.921645 52 1 0 -1.209740 1.008448 -4.851883 53 1 0 0.147806 0.202321 -4.056218 54 6 0 -3.324416 0.456859 -1.865278 55 6 0 -3.023843 -0.920633 -1.862554 56 6 0 -4.644799 0.861183 -1.579760 57 6 0 -4.020824 -1.851504 -1.632968 58 1 0 -2.001242 -1.250758 -1.992584 59 6 0 -5.640520 -0.075765 -1.386122 60 1 0 -4.875909 1.919925 -1.536522 61 6 0 -5.329837 -1.434680 -1.413094 62 1 0 -3.775845 -2.906286 -1.607801 63 1 0 -6.656706 0.245336 -1.192507 64 1 0 -6.107554 -2.169362 -1.240778 65 6 0 3.721427 -2.822516 -0.721043 66 6 0 -1.119258 -3.614646 1.208934 67 6 0 2.742382 -2.933320 -1.906451 68 1 0 2.386988 -3.964365 -1.999105 69 1 0 1.878368 -2.284160 -1.771738 70 1 0 3.244214 -2.661183 -2.840327 71 6 0 3.041503 -3.286680 0.578063 72 1 0 2.175981 -2.670318 0.806718 73 1 0 2.707145 -4.323975 0.475364 74 1 0 3.743948 -3.237515 1.416283 75 6 0 -0.476446 -3.610529 -0.191204 76 1 0 -1.249801 -3.679805 -0.963320 77 1 0 0.112232 -2.712035 -0.361674 78 1 0 0.185766 -4.474934 -0.298011 79 6 0 -0.043890 -3.540268 2.308727 80 1 0 0.511620 -2.604591 2.257207 81 1 0 -0.509762 -3.616456 3.296037 82 1 0 0.663699 -4.367606 2.199629 83 6 0 4.893252 -3.773267 -1.000478 84 1 0 5.418265 -3.519185 -1.926056 85 1 0 5.617808 -3.783632 -0.180897 86 1 0 4.504850 -4.789515 -1.109232 87 6 0 -1.858134 -4.950431 1.368254 88 1 0 -1.142632 -5.766777 1.238735 89 1 0 -2.305397 -5.060444 2.360260 90 1 0 -2.643165 -5.074217 0.616149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0902306 0.0721055 0.0535208 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7003.4956955094 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7003.3824147700 Hartrees. ------------------------------------------------------------------------------ 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000023 0.000034 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= 79536603. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 5149. Iteration 1 A*A^-1 deviation from orthogonality is 1.08D-14 for 5125 3053. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 5125. Iteration 1 A^-1*A deviation from orthogonality is 8.29D-15 for 5125 2926. Error on total polarization charges = 0.02273 SCF Done: E(RwB97XD) = -3383.94055080 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 25 -0.000001077 0.000000025 0.000004189 2 17 -0.000003454 -0.000002744 -0.000001909 3 8 -0.000002135 -0.000000832 -0.000001102 4 8 0.000001132 -0.000002117 -0.000000275 5 7 -0.000001548 0.000000600 -0.000001333 6 7 -0.000002419 -0.000001322 0.000001342 7 6 0.000000416 0.000001013 -0.000000134 8 6 0.000001406 0.000001110 -0.000000091 9 6 0.000001476 0.000002212 -0.000000263 10 1 0.000000987 0.000001079 -0.000000087 11 6 0.000000530 0.000002665 -0.000000794 12 6 -0.000000219 0.000002539 -0.000000754 13 1 -0.000000397 0.000001167 -0.000000406 14 6 -0.000000343 0.000001608 -0.000000701 15 6 -0.000001674 0.000001125 -0.000000661 16 1 -0.000000804 0.000000642 -0.000000381 17 6 -0.000002980 -0.000000289 -0.000000936 18 1 -0.000000369 0.000000953 0.000002444 19 6 -0.000003545 0.000000771 -0.000001469 20 1 -0.000001341 0.000000345 -0.000000714 21 1 -0.000001469 0.000000365 -0.000000696 22 6 -0.000004359 0.000000470 -0.000001338 23 1 -0.000001964 -0.000000030 -0.000000658 24 1 -0.000002287 0.000000130 -0.000000754 25 6 -0.000004677 -0.000000564 -0.000000958 26 1 -0.000002297 -0.000000046 -0.000000462 27 1 -0.000001623 0.000000061 -0.000000305 28 6 -0.000003360 -0.000000689 -0.000000549 29 1 -0.000001482 -0.000000635 -0.000000129 30 1 -0.000001543 -0.000000762 -0.000000133 31 6 -0.000002599 -0.000000894 -0.000000763 32 1 -0.000000751 0.000000061 -0.000000203 33 6 -0.000000302 -0.000002282 -0.000001000 34 1 -0.000000932 -0.000000930 0.000000061 35 6 -0.000000838 -0.000003143 0.000000796 36 6 -0.000001197 -0.000003981 0.000001102 37 1 -0.000000805 -0.000001450 0.000000492 38 6 -0.000000064 -0.000004200 0.000001510 39 6 0.000000198 -0.000003812 0.000001665 40 1 0.000000645 -0.000001564 0.000000796 41 6 0.000001732 -0.000002963 0.000001056 42 6 -0.000000231 -0.000002109 0.000001197 43 8 0.000002331 -0.000000195 -0.000003391 44 1 -0.000000542 -0.000001928 0.000000822 45 1 0.000000267 0.000001414 -0.000000279 46 6 -0.000000725 0.000002160 -0.000000675 47 6 -0.000000504 0.000001461 -0.000000502 48 1 -0.000000600 0.000000890 -0.000000353 49 1 -0.000000387 0.000000275 -0.000000046 50 6 0.000000762 -0.000001206 0.000002394 51 1 -0.000002367 0.000005167 0.000000297 52 1 -0.000001433 -0.000001633 -0.000003182 53 1 0.000003943 0.000000549 0.000000260 54 6 -0.000000145 0.000002786 -0.000000813 55 6 0.000001006 0.000002681 -0.000000247 56 6 -0.000000275 0.000003674 -0.000001321 57 6 0.000001855 0.000003243 -0.000000568 58 1 0.000000686 0.000000868 0.000000051 59 6 0.000000154 0.000004517 -0.000001429 60 1 -0.000000545 0.000001526 -0.000000611 61 6 0.000001153 0.000004195 -0.000000956 62 1 0.000001112 0.000001419 -0.000000091 63 1 -0.000000056 0.000002133 -0.000000694 64 1 0.000000720 0.000001996 -0.000000423 65 6 0.000002257 -0.000002680 0.000001453 66 6 0.000002373 0.000000527 0.000000322 67 6 0.000002584 -0.000001622 0.000001022 68 1 0.000001552 -0.000001016 0.000000574 69 1 0.000001030 -0.000000028 0.000000131 70 1 0.000000943 -0.000000628 0.000000947 71 6 0.000002378 -0.000002328 0.000001235 72 1 0.000000479 -0.000000988 0.000000474 73 1 0.000000784 -0.000001034 0.000000398 74 1 0.000000782 -0.000001320 0.000000515 75 6 0.000002602 0.000000319 0.000000587 76 1 0.000000943 0.000000155 -0.000000122 77 1 0.000000670 0.000000278 0.000000081 78 1 0.000001879 0.000000025 0.000000505 79 6 0.000001893 -0.000000640 0.000000635 80 1 0.000000399 -0.000000122 0.000000229 81 1 0.000000780 -0.000000171 0.000000099 82 1 0.000001130 -0.000000341 0.000000372 83 6 0.000003163 -0.000003143 0.000001802 84 1 0.000001227 -0.000001605 0.000001314 85 1 0.000000978 -0.000001783 0.000000626 86 1 0.000001731 -0.000001876 0.000000906 87 6 0.000003206 0.000000952 0.000000425 88 1 0.000001678 0.000000342 0.000000276 89 1 0.000001281 0.000000433 0.000000155 90 1 0.000001428 0.000000717 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005167 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 25 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.20861 0.00008 0.00010 0.00023 0.00036 Eigenvalues --- 0.00046 0.00058 0.00072 0.00078 0.00105 Eigenvalues --- 0.00118 0.00132 0.00147 0.00164 0.00167 Eigenvalues --- 0.00177 0.00193 0.00222 0.00263 0.00276 Eigenvalues --- 0.00291 0.00312 0.00334 0.00347 0.00373 Eigenvalues --- 0.00433 0.00440 0.00485 0.00511 0.00558 Eigenvalues --- 0.00572 0.00586 0.00637 0.00672 0.00776 Eigenvalues --- 0.00803 0.00866 0.00919 0.00976 0.01110 Eigenvalues --- 0.01190 0.01253 0.01280 0.01301 0.01329 Eigenvalues --- 0.01421 0.01489 0.01577 0.01684 0.01696 Eigenvalues --- 0.01833 0.01885 0.01965 0.02111 0.02119 Eigenvalues --- 0.02183 0.02222 0.02506 0.02597 0.02860 Eigenvalues --- 0.03071 0.03296 0.03357 0.03529 0.03630 Eigenvalues --- 0.03722 0.03869 0.04036 0.04236 0.04602 Eigenvalues --- 0.04724 0.04728 0.04841 0.04943 0.04995 Eigenvalues --- 0.05082 0.05311 0.05338 0.05420 0.05476 Eigenvalues --- 0.05513 0.05519 0.05553 0.05595 0.05686 Eigenvalues --- 0.05733 0.05742 0.05831 0.05868 0.05975 Eigenvalues --- 0.05981 0.06115 0.06299 0.06359 0.06537 Eigenvalues --- 0.06578 0.06728 0.06772 0.06819 0.06976 Eigenvalues --- 0.07101 0.07211 0.07266 0.07518 0.07593 Eigenvalues --- 0.07895 0.08137 0.08167 0.08317 0.08519 Eigenvalues --- 0.08788 0.09299 0.09590 0.09720 0.09824 Eigenvalues --- 0.09926 0.10215 0.10453 0.10667 0.10769 Eigenvalues --- 0.10834 0.10854 0.10951 0.11016 0.11066 Eigenvalues --- 0.11076 0.11155 0.11238 0.11362 0.11519 Eigenvalues --- 0.11879 0.12172 0.12353 0.12569 0.12699 Eigenvalues --- 0.12758 0.13281 0.13425 0.13963 0.14586 Eigenvalues --- 0.14887 0.15365 0.15955 0.16450 0.16955 Eigenvalues --- 0.17176 0.17610 0.17891 0.18180 0.18302 Eigenvalues --- 0.18389 0.18413 0.18421 0.19581 0.19928 Eigenvalues --- 0.19950 0.20092 0.20503 0.20797 0.21484 Eigenvalues --- 0.21783 0.22286 0.23133 0.23144 0.23347 Eigenvalues --- 0.23912 0.24531 0.24845 0.25031 0.26084 Eigenvalues --- 0.26952 0.27320 0.28852 0.28965 0.30532 Eigenvalues --- 0.30567 0.30816 0.31227 0.32801 0.36530 Eigenvalues --- 0.37391 0.39414 0.40766 0.41312 0.41813 Eigenvalues --- 0.42232 0.42438 0.44043 0.45411 0.45982 Eigenvalues --- 0.47639 0.48652 0.49442 0.51547 0.52268 Eigenvalues --- 0.54222 0.59161 0.60363 0.61310 0.62003 Eigenvalues --- 0.62764 0.63274 0.66211 0.67153 0.67477 Eigenvalues --- 0.67608 0.68128 0.68376 0.70730 0.70935 Eigenvalues --- 0.70996 0.72042 0.72578 0.74056 0.75687 Eigenvalues --- 0.76301 0.76924 0.77205 0.79051 0.79935 Eigenvalues --- 0.80253 0.80682 0.80888 0.81128 0.81416 Eigenvalues --- 0.81471 0.82445 0.82931 0.83169 0.83820 Eigenvalues --- 0.83901 0.84605 0.85288 0.85646 0.86802 Eigenvalues --- 0.87227 0.87391 0.87456 0.87613 0.88373 Eigenvalues --- 0.88729 0.91028 0.93609 0.93997 0.96995 Eigenvalues --- 0.98558 1.00214 1.01058 1.01387 1.07642 Eigenvalues --- 1.07781 1.08255 1.08681 1.09072 1.10477 Eigenvalues --- 1.14954 1.19789 1.21407 1.26876 1.28691 Eigenvalues --- 1.29334 1.29901 1.35354 1.36659 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47298 -0.46783 -0.39877 0.39376 -0.32971 Y43 Z46 Z48 Y46 Z4 1 0.24503 -0.10190 0.08842 -0.08679 0.07806 RFO step: Lambda0=6.183387136D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= 0.000019 0.000012 -0.000021 -0.000001 -0.000004 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83314 0.00000 0.00000 0.00000 0.00002 -0.83313 Y1 0.91508 0.00000 0.00000 -0.00009 -0.00008 0.91500 Z1 0.19294 0.00000 0.00000 -0.00006 -0.00008 0.19285 X2 -2.85189 0.00000 0.00000 0.00092 0.00097 -2.85092 Y2 2.71371 0.00000 0.00000 0.00095 0.00097 2.71468 Z2 -6.69971 0.00000 0.00000 -0.00135 -0.00138 -6.70109 X3 0.60536 0.00000 0.00000 -0.00013 -0.00010 0.60526 Y3 -1.66413 0.00000 0.00000 0.00002 0.00003 -1.66410 Z3 -1.66605 0.00000 0.00000 -0.00032 -0.00034 -1.66639 X4 -3.74177 0.00000 0.00000 -0.00001 0.00000 -3.74177 Y4 -1.18442 0.00000 0.00000 -0.00004 -0.00002 -1.18445 Z4 0.34283 0.00000 0.00000 -0.00016 -0.00019 0.34264 X5 1.69893 0.00000 0.00000 -0.00004 -0.00001 1.69891 Y5 3.20481 0.00000 0.00000 -0.00003 -0.00002 3.20478 Z5 -1.15312 0.00000 0.00000 -0.00009 -0.00010 -1.15322 X6 -2.85679 0.00000 0.00000 0.00002 0.00004 -2.85675 Y6 3.90980 0.00000 0.00000 -0.00005 -0.00003 3.90977 Z6 0.21962 0.00000 0.00000 0.00009 0.00005 0.21968 X7 3.00617 0.00000 0.00000 -0.00008 -0.00005 3.00611 Y7 -2.04074 0.00000 0.00000 -0.00002 -0.00001 -2.04075 Z7 -2.17748 0.00000 0.00000 -0.00013 -0.00014 -2.17762 X8 3.89578 0.00000 0.00000 -0.00007 -0.00005 3.89573 Y8 -4.54869 0.00000 0.00000 -0.00002 -0.00002 -4.54871 Z8 -2.59524 0.00000 0.00000 -0.00008 -0.00008 -2.59533 X9 6.41656 0.00000 0.00000 -0.00002 0.00000 6.41656 Y9 -4.83465 0.00000 0.00000 -0.00005 -0.00005 -4.83470 Z9 -3.22534 0.00000 0.00000 0.00014 0.00014 -3.22520 X10 7.15390 0.00000 0.00000 -0.00002 0.00000 7.15390 Y10 -6.71648 0.00000 0.00000 -0.00006 -0.00006 -6.71653 Z10 -3.53756 0.00000 0.00000 0.00019 0.00020 -3.53736 X11 8.10337 0.00000 0.00000 0.00002 0.00005 8.10343 Y11 -2.80501 0.00000 0.00000 -0.00008 -0.00008 -2.80509 Z11 -3.48341 0.00000 0.00000 0.00029 0.00030 -3.48311 X12 7.25177 0.00000 0.00000 0.00002 0.00005 7.25182 Y12 -0.39695 0.00000 0.00000 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Z18 -3.43278 0.00000 0.00000 -0.00004 -0.00006 -3.43284 X19 2.78110 0.00000 0.00000 -0.00006 -0.00003 2.78107 Y19 7.92614 0.00000 0.00000 -0.00004 -0.00003 7.92611 Z19 -1.32506 0.00000 0.00000 -0.00022 -0.00023 -1.32530 X20 4.28753 0.00000 0.00000 -0.00014 -0.00010 4.28743 Y20 7.68572 0.00000 0.00000 -0.00006 -0.00006 7.68566 Z20 -2.71280 0.00000 0.00000 -0.00030 -0.00031 -2.71311 X21 3.65142 0.00000 0.00000 0.00004 0.00007 3.65149 Y21 7.88711 0.00000 0.00000 0.00001 0.00002 7.88713 Z21 0.55412 0.00000 0.00000 -0.00027 -0.00028 0.55384 X22 1.49464 0.00000 0.00000 -0.00011 -0.00006 1.49458 Y22 10.48154 0.00000 0.00000 -0.00006 -0.00005 10.48149 Z22 -1.77085 0.00000 0.00000 -0.00022 -0.00023 -1.77109 X23 0.83161 0.00000 0.00000 -0.00021 -0.00016 0.83145 Y23 10.56589 0.00000 0.00000 -0.00011 -0.00010 10.56579 Z23 -3.73129 0.00000 0.00000 -0.00019 -0.00021 -3.73149 X24 2.87863 0.00000 0.00000 -0.00011 -0.00007 2.87857 Y24 11.99544 0.00000 0.00000 -0.00004 -0.00003 11.99541 Z24 -1.53926 0.00000 0.00000 -0.00033 -0.00034 -1.53960 X25 -0.73664 0.00000 0.00000 -0.00002 0.00001 -0.73663 Y25 10.88927 0.00000 0.00000 -0.00003 -0.00002 10.88925 Z25 0.01469 0.00000 0.00000 -0.00012 -0.00014 0.01456 X26 -1.67385 0.00000 0.00000 -0.00006 -0.00002 -1.67387 Y26 12.67832 0.00000 0.00000 -0.00005 -0.00003 12.67829 Z26 -0.41132 0.00000 0.00000 -0.00011 -0.00014 -0.41146 X27 -0.04223 0.00000 0.00000 0.00007 0.00010 -0.04213 Y27 11.02404 0.00000 0.00000 0.00002 0.00003 11.02407 Z27 1.96172 0.00000 0.00000 -0.00015 -0.00017 1.96154 X28 -2.66331 0.00000 0.00000 -0.00002 0.00002 -2.66329 Y28 8.73429 0.00000 0.00000 -0.00005 -0.00003 8.73426 Z28 -0.15018 0.00000 0.00000 0.00003 0.00000 -0.15019 X29 -4.15276 0.00000 0.00000 0.00005 0.00008 -4.15268 Y29 9.05332 0.00000 0.00000 -0.00002 0.00000 9.05331 Z29 1.24309 0.00000 0.00000 0.00009 0.00005 1.24314 X30 -3.54461 0.00000 0.00000 -0.00010 -0.00006 -3.54467 Y30 8.70065 0.00000 0.00000 -0.00009 -0.00007 8.70057 Z30 -2.02503 0.00000 0.00000 0.00007 0.00003 -2.02499 X31 -1.33015 0.00000 0.00000 0.00002 0.00005 -1.33011 Y31 6.22958 0.00000 0.00000 -0.00003 -0.00002 6.22956 Z31 0.33000 0.00000 0.00000 0.00001 -0.00002 0.32999 X32 -0.53008 0.00000 0.00000 0.00009 0.00011 -0.52996 Y32 6.28746 0.00000 0.00000 -0.00001 0.00001 6.28747 Z32 2.24205 0.00000 0.00000 -0.00002 -0.00005 2.24200 X33 -5.29735 0.00000 0.00000 0.00002 0.00005 -5.29730 Y33 3.98941 0.00000 0.00000 -0.00003 -0.00001 3.98940 Z33 0.37633 0.00000 0.00000 0.00017 0.00013 0.37646 X34 -6.18260 0.00000 0.00000 0.00003 0.00006 -6.18254 Y34 5.84351 0.00000 0.00000 -0.00003 -0.00001 5.84350 Z34 0.41528 0.00000 0.00000 0.00021 0.00017 0.41545 X35 -6.98819 0.00000 0.00000 0.00002 0.00004 -6.98814 Y35 1.90713 0.00000 0.00000 -0.00003 -0.00001 1.90712 Z35 0.56176 0.00000 0.00000 0.00023 0.00018 0.56194 X36 -9.59228 0.00000 0.00000 0.00004 0.00006 -9.59222 Y36 2.46483 0.00000 0.00000 -0.00002 0.00001 2.46485 Z36 0.76421 0.00000 0.00000 0.00044 0.00038 0.76458 X37 -10.19953 0.00000 0.00000 0.00005 0.00007 -10.19946 Y37 4.42145 0.00000 0.00000 -0.00001 0.00002 4.42147 Z37 0.68230 0.00000 0.00000 0.00054 0.00047 0.68277 X38 -11.30404 0.00000 0.00000 0.00005 0.00007 -11.30397 Y38 0.55755 0.00000 0.00000 -0.00002 0.00001 0.55757 Z38 1.07433 0.00000 0.00000 0.00052 0.00045 1.07478 X39 -10.43132 0.00000 0.00000 0.00005 0.00006 -10.43125 Y39 -1.94953 0.00000 0.00000 -0.00002 0.00001 -1.94953 Z39 1.23304 0.00000 0.00000 0.00039 0.00033 1.23336 X40 -11.83022 0.00000 0.00000 0.00007 0.00008 -11.83014 Y40 -3.41237 0.00000 0.00000 -0.00002 0.00001 -3.41236 Z40 1.52958 0.00000 0.00000 0.00047 0.00040 1.52998 X41 -7.91642 0.00000 0.00000 0.00004 0.00005 -7.91637 Y41 -2.61847 0.00000 0.00000 -0.00003 -0.00001 -2.61847 Z41 1.04707 0.00000 0.00000 0.00018 0.00012 1.04719 X42 -6.11395 0.00000 0.00000 0.00001 0.00003 -6.11393 Y42 -0.63286 0.00000 0.00000 -0.00003 -0.00001 -0.63287 Z42 0.64365 0.00000 0.00000 0.00009 0.00004 0.64369 X43 0.14850 0.00000 0.00000 0.00013 0.00014 0.14864 Y43 0.68929 0.00000 0.00000 -0.00022 -0.00021 0.68909 Z43 3.02525 0.00000 0.00000 -0.00012 -0.00014 3.02511 X44 -13.30552 0.00000 0.00000 0.00007 0.00008 -13.30544 Y44 0.95288 0.00000 0.00000 -0.00001 0.00003 0.95291 Z44 1.23049 0.00000 0.00000 0.00068 0.00060 1.23109 X45 10.05518 0.00000 0.00000 0.00006 0.00009 10.05528 Y45 -3.15953 0.00000 0.00000 -0.00010 -0.00010 -3.15964 Z45 -3.98336 0.00000 0.00000 0.00046 0.00048 -3.98288 X46 4.38859 0.00000 0.00000 -0.00010 -0.00010 4.38850 Y46 2.71738 0.00000 0.00000 -0.00001 0.00000 2.71738 Z46 3.98077 0.00000 0.00000 0.00007 0.00007 3.98084 X47 2.08178 0.00000 0.00000 -0.00014 -0.00014 2.08164 Y47 2.44528 0.00000 0.00000 -0.00007 -0.00006 2.44521 Z47 5.25441 0.00000 0.00000 -0.00001 -0.00002 5.25439 X48 4.83119 0.00000 0.00000 -0.00015 -0.00013 4.83106 Y48 4.58446 0.00000 0.00000 -0.00001 0.00000 4.58446 Z48 3.25362 0.00000 0.00000 0.00004 0.00004 3.25366 X49 0.99223 0.00000 0.00000 -0.00023 -0.00023 0.99200 Y49 4.18028 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-9.09649 0.00000 0.00000 -0.00005 -0.00002 -9.09651 Z86 1.98729 0.00000 0.00000 0.00018 0.00012 1.98741 X87 3.51269 0.00000 0.00000 -0.00011 -0.00010 3.51260 Y87 -9.33590 0.00000 0.00000 -0.00002 -0.00001 -9.33592 Z87 -2.67561 0.00000 0.00000 -0.00017 -0.00018 -2.67579 X88 2.16177 0.00000 0.00000 -0.00014 -0.00013 2.16165 Y88 -10.88261 0.00000 0.00000 -0.00001 0.00000 -10.88260 Z88 -2.45055 0.00000 0.00000 -0.00026 -0.00027 -2.45082 X89 4.36152 0.00000 0.00000 -0.00004 -0.00001 4.36151 Y89 -9.52200 0.00000 0.00000 0.00002 0.00002 -9.52198 Z89 -4.55089 0.00000 0.00000 -0.00014 -0.00014 -4.55103 X90 4.99385 0.00000 0.00000 -0.00018 -0.00017 4.99369 Y90 -9.58414 0.00000 0.00000 -0.00007 -0.00007 -9.58420 Z90 -1.25433 0.00000 0.00000 -0.00011 -0.00011 -1.25444 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy= 9.007948D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.433203 0.493171 -0.093272 2 17 0 1.507151 1.405347 3.562604 3 8 0 -0.324813 -0.883377 0.876552 4 8 0 1.973381 -0.615263 -0.187778 5 7 0 -0.906659 1.695408 0.634932 6 7 0 1.502406 2.079095 -0.091658 7 6 0 -1.594562 -1.087017 1.147256 8 6 0 -2.063549 -2.417047 1.354359 9 6 0 -3.396721 -2.573483 1.688504 10 1 0 -3.785569 -3.571494 1.843310 11 6 0 -4.290202 -1.501975 1.838660 12 6 0 -3.841254 -0.224935 1.640951 13 1 0 -4.506139 0.625153 1.744980 14 6 0 -2.500585 -0.005579 1.273579 15 6 0 -2.046103 1.336713 1.132334 16 1 0 -2.713844 2.109213 1.507892 17 6 0 -0.441083 3.081421 0.850105 18 1 0 0.000129 3.077622 1.855117 19 6 0 -1.481734 4.192056 0.754830 20 1 0 -2.277430 4.055808 1.489168 21 1 0 -1.944083 4.182012 -0.238921 22 6 0 -0.801937 5.542316 1.004567 23 1 0 -0.449228 5.575750 2.041780 24 1 0 -1.535364 6.343984 0.892289 25 6 0 0.376856 5.769847 0.060021 26 1 0 0.872239 6.714522 0.295108 27 1 0 0.007433 5.852266 -0.968771 28 6 0 1.397737 4.629656 0.132692 29 1 0 2.184399 4.807520 -0.604093 30 1 0 1.865933 4.601277 1.123709 31 6 0 0.693170 3.306395 -0.134901 32 1 0 0.267909 3.347861 -1.145539 33 6 0 2.793697 2.123505 -0.176453 34 1 0 3.261098 3.105316 -0.186964 35 6 0 3.689405 1.023717 -0.288486 36 6 0 5.066928 1.321469 -0.394819 37 1 0 5.387282 2.356654 -0.340507 38 6 0 5.973495 0.315026 -0.571821 39 6 0 5.512887 -1.011131 -0.669763 40 1 0 6.253665 -1.782653 -0.836657 41 6 0 4.182610 -1.367593 -0.572894 42 6 0 3.228092 -0.320309 -0.345974 43 8 0 -0.088873 0.389869 -1.592362 44 1 0 7.032261 0.526251 -0.654041 45 1 0 -5.322376 -1.693608 2.102987 46 6 0 -2.334662 1.466295 -2.081927 47 6 0 -1.115034 1.331118 -2.759686 48 1 0 -2.569193 2.449713 -1.685710 49 1 0 -0.539530 2.250469 -2.811036 50 6 0 -0.910561 0.449883 -3.960642 51 1 0 -1.490877 -0.468978 -3.921645 52 1 0 -1.209740 1.008448 -4.851883 53 1 0 0.147806 0.202321 -4.056218 54 6 0 -3.324416 0.456859 -1.865278 55 6 0 -3.023843 -0.920633 -1.862554 56 6 0 -4.644799 0.861183 -1.579760 57 6 0 -4.020824 -1.851504 -1.632968 58 1 0 -2.001242 -1.250758 -1.992584 59 6 0 -5.640520 -0.075765 -1.386122 60 1 0 -4.875909 1.919925 -1.536522 61 6 0 -5.329837 -1.434680 -1.413094 62 1 0 -3.775845 -2.906286 -1.607801 63 1 0 -6.656706 0.245336 -1.192507 64 1 0 -6.107554 -2.169362 -1.240778 65 6 0 3.721427 -2.822516 -0.721043 66 6 0 -1.119258 -3.614646 1.208934 67 6 0 2.742382 -2.933320 -1.906451 68 1 0 2.386988 -3.964365 -1.999105 69 1 0 1.878368 -2.284160 -1.771738 70 1 0 3.244214 -2.661183 -2.840327 71 6 0 3.041503 -3.286680 0.578063 72 1 0 2.175981 -2.670318 0.806718 73 1 0 2.707145 -4.323975 0.475364 74 1 0 3.743948 -3.237515 1.416283 75 6 0 -0.476446 -3.610529 -0.191204 76 1 0 -1.249801 -3.679805 -0.963320 77 1 0 0.112232 -2.712035 -0.361674 78 1 0 0.185766 -4.474934 -0.298011 79 6 0 -0.043890 -3.540268 2.308727 80 1 0 0.511620 -2.604591 2.257207 81 1 0 -0.509762 -3.616456 3.296037 82 1 0 0.663699 -4.367606 2.199629 83 6 0 4.893252 -3.773267 -1.000478 84 1 0 5.418265 -3.519185 -1.926056 85 1 0 5.617808 -3.783632 -0.180897 86 1 0 4.504850 -4.789515 -1.109232 87 6 0 -1.858134 -4.950431 1.368254 88 1 0 -1.142632 -5.766777 1.238735 89 1 0 -2.305397 -5.060444 2.360260 90 1 0 -2.643165 -5.074217 0.616149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0902306 0.0721055 0.0535208 ********************************************************************** Population analysis using the SCF density. 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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) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.75821-101.60909 -27.53651 -23.61992 -23.60271 Alpha occ. eigenvalues -- -23.59112 -19.31661 -19.25790 -19.24264 -14.48912 Alpha occ. eigenvalues -- -14.48597 -10.36870 -10.36830 -10.36784 -10.36404 Alpha occ. eigenvalues -- -10.35242 -10.34279 -10.34079 -10.33657 -10.32156 Alpha occ. eigenvalues -- -10.31145 -10.31107 -10.30952 -10.30849 -10.30294 Alpha occ. eigenvalues -- -10.30262 -10.30248 -10.30247 -10.30211 -10.30081 Alpha occ. eigenvalues -- -10.30023 -10.29942 -10.29877 -10.29661 -10.29529 Alpha occ. eigenvalues -- -10.29510 -10.29466 -10.29006 -10.28877 -10.28655 Alpha occ. eigenvalues -- -10.28623 -10.28471 -10.26763 -10.26648 -10.26183 Alpha occ. eigenvalues -- -10.26075 -10.25964 -10.25719 -9.47741 -7.22031 Alpha occ. eigenvalues -- -7.22028 -7.22016 -3.34692 -2.22801 -2.19317 Alpha occ. eigenvalues -- -2.17439 -1.14491 -1.13482 -1.08743 -1.07899 Alpha occ. eigenvalues -- -1.06161 -0.98948 -0.97356 -0.96729 -0.95199 Alpha occ. eigenvalues -- -0.93055 -0.92557 -0.92318 -0.88866 -0.87797 Alpha occ. eigenvalues -- -0.87354 -0.86736 -0.85422 -0.84766 -0.83764 Alpha occ. eigenvalues -- -0.83245 -0.80790 -0.79444 -0.78544 -0.78375 Alpha occ. eigenvalues -- -0.77954 -0.77544 -0.76891 -0.76565 -0.73221 Alpha occ. eigenvalues -- -0.72763 -0.72321 -0.72079 -0.71928 -0.71147 Alpha occ. eigenvalues -- -0.68099 -0.67515 -0.67102 -0.66090 -0.65460 Alpha occ. eigenvalues -- -0.64385 -0.63114 -0.61967 -0.61274 -0.60838 Alpha occ. eigenvalues -- -0.60210 -0.59801 -0.59511 -0.57560 -0.57515 Alpha occ. eigenvalues -- -0.57058 -0.56763 -0.56180 -0.56139 -0.55744 Alpha occ. eigenvalues -- -0.55308 -0.54760 -0.54449 -0.54199 -0.53909 Alpha occ. eigenvalues -- -0.53531 -0.53241 -0.52862 -0.52624 -0.52402 Alpha occ. eigenvalues -- -0.52261 -0.51879 -0.51700 -0.51066 -0.50649 Alpha occ. eigenvalues -- -0.50171 -0.49494 -0.48980 -0.48423 -0.48390 Alpha occ. eigenvalues -- -0.48148 -0.47745 -0.47588 -0.47550 -0.46944 Alpha occ. eigenvalues -- -0.46771 -0.46230 -0.45995 -0.45755 -0.45661 Alpha occ. eigenvalues -- -0.45396 -0.45329 -0.44922 -0.44910 -0.44798 Alpha occ. eigenvalues -- -0.44299 -0.44113 -0.43737 -0.43186 -0.43119 Alpha occ. eigenvalues -- -0.42755 -0.42589 -0.42295 -0.41897 -0.41622 Alpha occ. eigenvalues -- -0.41076 -0.40863 -0.40728 -0.40588 -0.40014 Alpha occ. eigenvalues -- -0.39171 -0.38722 -0.38267 -0.37082 -0.35371 Alpha occ. eigenvalues -- -0.34170 -0.33733 -0.33274 -0.32735 -0.32699 Alpha occ. eigenvalues -- -0.32333 -0.30381 -0.29467 -0.28749 Alpha virt. eigenvalues -- -0.09020 -0.04280 -0.01587 -0.00542 -0.00090 Alpha virt. eigenvalues -- 0.03672 0.04415 0.05138 0.06705 0.06974 Alpha virt. eigenvalues -- 0.09581 0.09945 0.10412 0.10957 0.11739 Alpha virt. eigenvalues -- 0.12008 0.12352 0.12845 0.13016 0.13186 Alpha virt. eigenvalues -- 0.14009 0.14353 0.14977 0.15093 0.15727 Alpha virt. eigenvalues -- 0.15966 0.16415 0.16578 0.17113 0.17477 Alpha virt. eigenvalues -- 0.17651 0.17755 0.18012 0.18145 0.18512 Alpha virt. eigenvalues -- 0.19334 0.19494 0.19818 0.19930 0.20223 Alpha virt. eigenvalues -- 0.20827 0.21045 0.21145 0.21263 0.21418 Alpha virt. eigenvalues -- 0.21637 0.22086 0.22452 0.22791 0.23221 Alpha virt. eigenvalues -- 0.23642 0.23776 0.24074 0.24487 0.24600 Alpha virt. eigenvalues -- 0.24893 0.25034 0.25120 0.25538 0.25867 Alpha virt. eigenvalues -- 0.26235 0.26477 0.26594 0.26993 0.27581 Alpha virt. eigenvalues -- 0.27832 0.27963 0.28469 0.28522 0.28847 Alpha virt. eigenvalues -- 0.29345 0.29706 0.30115 0.30286 0.31125 Alpha virt. eigenvalues -- 0.31400 0.31605 0.32107 0.32466 0.32892 Alpha virt. eigenvalues -- 0.33256 0.33458 0.33629 0.33904 0.34331 Alpha virt. eigenvalues -- 0.34777 0.34871 0.35130 0.35256 0.35776 Alpha virt. eigenvalues -- 0.35979 0.36437 0.36679 0.37476 0.37632 Alpha virt. eigenvalues -- 0.38027 0.38088 0.38259 0.38428 0.38762 Alpha virt. eigenvalues -- 0.39410 0.40067 0.40389 0.40944 0.41074 Alpha virt. eigenvalues -- 0.41473 0.41693 0.42050 0.42565 0.42933 Alpha virt. eigenvalues -- 0.43167 0.43391 0.43619 0.43799 0.44156 Alpha virt. eigenvalues -- 0.44404 0.44608 0.45099 0.45282 0.45884 Alpha virt. eigenvalues -- 0.46179 0.46519 0.46764 0.47114 0.47521 Alpha virt. eigenvalues -- 0.47781 0.48137 0.48254 0.48511 0.48543 Alpha virt. eigenvalues -- 0.48815 0.49458 0.49758 0.49993 0.50233 Alpha virt. eigenvalues -- 0.50882 0.51044 0.51265 0.51589 0.51811 Alpha virt. eigenvalues -- 0.52233 0.52397 0.52866 0.53096 0.53457 Alpha virt. eigenvalues -- 0.53708 0.53798 0.54672 0.55308 0.55764 Alpha virt. eigenvalues -- 0.56084 0.56297 0.56630 0.57230 0.57582 Alpha virt. eigenvalues -- 0.58003 0.58179 0.58680 0.59128 0.59174 Alpha virt. eigenvalues -- 0.59536 0.59657 0.60450 0.60494 0.60927 Alpha virt. eigenvalues -- 0.61125 0.61487 0.61893 0.62198 0.62629 Alpha virt. eigenvalues -- 0.63230 0.63426 0.63758 0.64043 0.64199 Alpha virt. eigenvalues -- 0.64458 0.64805 0.65152 0.65250 0.65475 Alpha virt. eigenvalues -- 0.66044 0.66170 0.66297 0.66471 0.66743 Alpha virt. eigenvalues -- 0.66988 0.67140 0.67374 0.67673 0.67810 Alpha virt. eigenvalues -- 0.68013 0.68243 0.68414 0.68673 0.68940 Alpha virt. eigenvalues -- 0.69109 0.69213 0.69472 0.69724 0.69832 Alpha virt. eigenvalues -- 0.69926 0.70151 0.70428 0.70735 0.70981 Alpha virt. eigenvalues -- 0.71247 0.71469 0.71557 0.71759 0.71913 Alpha virt. eigenvalues -- 0.71992 0.72340 0.72427 0.72655 0.72950 Alpha virt. eigenvalues -- 0.73436 0.73771 0.73929 0.74219 0.74468 Alpha virt. eigenvalues -- 0.74584 0.74946 0.75304 0.75518 0.75900 Alpha virt. eigenvalues -- 0.76028 0.76434 0.76862 0.77321 0.77953 Alpha virt. eigenvalues -- 0.78045 0.78346 0.78500 0.78622 0.79288 Alpha virt. eigenvalues -- 0.79430 0.79663 0.79849 0.81251 0.81565 Alpha virt. eigenvalues -- 0.81808 0.82033 0.82615 0.82944 0.83259 Alpha virt. eigenvalues -- 0.83762 0.84089 0.84648 0.84770 0.85457 Alpha virt. eigenvalues -- 0.85747 0.85938 0.86296 0.86863 0.87266 Alpha virt. eigenvalues -- 0.87656 0.88152 0.88798 0.88839 0.89557 Alpha virt. eigenvalues -- 0.89761 0.90559 0.90649 0.91426 0.91970 Alpha virt. eigenvalues -- 0.92507 0.93447 0.93899 0.94468 0.94816 Alpha virt. eigenvalues -- 0.95708 0.96218 0.96504 0.96934 0.97673 Alpha virt. eigenvalues -- 0.98232 0.98947 0.99111 0.99647 1.00142 Alpha virt. eigenvalues -- 1.00728 1.01210 1.01887 1.02346 1.02620 Alpha virt. eigenvalues -- 1.03350 1.04009 1.04125 1.04205 1.04559 Alpha virt. eigenvalues -- 1.04857 1.04986 1.05129 1.05561 1.06014 Alpha virt. eigenvalues -- 1.06593 1.06945 1.07117 1.07345 1.08689 Alpha virt. eigenvalues -- 1.08744 1.09507 1.09740 1.10003 1.10333 Alpha virt. eigenvalues -- 1.11496 1.11583 1.12055 1.12468 1.12691 Alpha virt. eigenvalues -- 1.13389 1.13905 1.14111 1.14882 1.15670 Alpha virt. eigenvalues -- 1.16016 1.16514 1.17182 1.17393 1.18006 Alpha virt. eigenvalues -- 1.18473 1.18684 1.19291 1.19709 1.20137 Alpha virt. eigenvalues -- 1.20318 1.20812 1.21176 1.21855 1.22492 Alpha virt. eigenvalues -- 1.22853 1.24036 1.24315 1.24847 1.25345 Alpha virt. eigenvalues -- 1.25815 1.26425 1.26528 1.27126 1.27309 Alpha virt. eigenvalues -- 1.28617 1.29065 1.30648 1.31247 1.31428 Alpha virt. eigenvalues -- 1.31964 1.32600 1.33322 1.33635 1.33924 Alpha virt. eigenvalues -- 1.34219 1.34710 1.35492 1.36443 1.37558 Alpha virt. eigenvalues -- 1.37667 1.38766 1.39556 1.40697 1.41850 Alpha virt. eigenvalues -- 1.42750 1.43518 1.45562 1.46027 1.46183 Alpha virt. eigenvalues -- 1.46689 1.47044 1.47656 1.48122 1.48514 Alpha virt. eigenvalues -- 1.49301 1.49645 1.50022 1.50365 1.51340 Alpha virt. eigenvalues -- 1.51891 1.52204 1.52533 1.53003 1.53266 Alpha virt. eigenvalues -- 1.53460 1.54104 1.54209 1.54467 1.54554 Alpha virt. eigenvalues -- 1.54978 1.55176 1.55888 1.56202 1.56583 Alpha virt. eigenvalues -- 1.56840 1.57244 1.57523 1.57679 1.57787 Alpha virt. eigenvalues -- 1.57948 1.58379 1.58578 1.58729 1.58993 Alpha virt. eigenvalues -- 1.59339 1.59722 1.59806 1.59982 1.60166 Alpha virt. eigenvalues -- 1.60478 1.60813 1.61202 1.61637 1.62160 Alpha virt. eigenvalues -- 1.62202 1.62624 1.62807 1.62928 1.63418 Alpha virt. eigenvalues -- 1.63772 1.63954 1.64525 1.64870 1.65333 Alpha virt. eigenvalues -- 1.65619 1.66197 1.66505 1.66685 1.67500 Alpha virt. eigenvalues -- 1.67829 1.67899 1.68128 1.68831 1.69001 Alpha virt. eigenvalues -- 1.69712 1.70026 1.70210 1.70716 1.71026 Alpha virt. eigenvalues -- 1.71244 1.71805 1.72011 1.72181 1.72771 Alpha virt. eigenvalues -- 1.72826 1.73223 1.73522 1.73981 1.74260 Alpha virt. eigenvalues -- 1.74440 1.74907 1.75201 1.76035 1.76167 Alpha virt. eigenvalues -- 1.76622 1.76965 1.77288 1.77574 1.78125 Alpha virt. eigenvalues -- 1.78678 1.79203 1.79727 1.79915 1.80374 Alpha virt. eigenvalues -- 1.80763 1.81153 1.81528 1.81653 1.82009 Alpha virt. eigenvalues -- 1.82151 1.82413 1.82826 1.83000 1.83471 Alpha virt. eigenvalues -- 1.83930 1.84302 1.84470 1.85005 1.85230 Alpha virt. eigenvalues -- 1.85399 1.85854 1.86226 1.86639 1.86827 Alpha virt. eigenvalues -- 1.87878 1.88016 1.88597 1.88830 1.89086 Alpha virt. eigenvalues -- 1.89452 1.89743 1.90588 1.90865 1.92075 Alpha virt. eigenvalues -- 1.92282 1.92512 1.93105 1.93275 1.93741 Alpha virt. eigenvalues -- 1.93915 1.94510 1.94847 1.95170 1.96059 Alpha virt. eigenvalues -- 1.96465 1.96826 1.97630 1.97716 1.97986 Alpha virt. eigenvalues -- 1.98248 1.98667 1.99110 1.99247 1.99805 Alpha virt. eigenvalues -- 2.00350 2.00431 2.00729 2.01468 2.01917 Alpha virt. eigenvalues -- 2.02394 2.02791 2.03149 2.03343 2.03598 Alpha virt. eigenvalues -- 2.03819 2.04503 2.04780 2.05023 2.05296 Alpha virt. eigenvalues -- 2.05631 2.06127 2.06431 2.07003 2.07622 Alpha virt. eigenvalues -- 2.07771 2.08278 2.09340 2.09758 2.09836 Alpha virt. eigenvalues -- 2.11008 2.11429 2.11893 2.12574 2.13770 Alpha virt. eigenvalues -- 2.14175 2.14676 2.15494 2.15793 2.16621 Alpha virt. eigenvalues -- 2.16925 2.17120 2.18027 2.18497 2.19197 Alpha virt. eigenvalues -- 2.19626 2.20090 2.20488 2.20808 2.21144 Alpha virt. eigenvalues -- 2.21820 2.22225 2.22823 2.23378 2.24190 Alpha virt. eigenvalues -- 2.24891 2.25434 2.26362 2.26738 2.27411 Alpha virt. eigenvalues -- 2.28347 2.28868 2.29564 2.30084 2.30255 Alpha virt. eigenvalues -- 2.30936 2.31205 2.31647 2.32252 2.32446 Alpha virt. eigenvalues -- 2.32880 2.33388 2.34020 2.34432 2.34597 Alpha virt. eigenvalues -- 2.35994 2.36453 2.36855 2.37213 2.38285 Alpha virt. eigenvalues -- 2.38349 2.39450 2.39954 2.40214 2.40519 Alpha virt. eigenvalues -- 2.40988 2.41513 2.42197 2.42749 2.43224 Alpha virt. eigenvalues -- 2.43807 2.44328 2.45357 2.45793 2.45988 Alpha virt. eigenvalues -- 2.46614 2.47107 2.47863 2.48108 2.48403 Alpha virt. eigenvalues -- 2.48884 2.49149 2.49471 2.49700 2.50117 Alpha virt. eigenvalues -- 2.50909 2.51626 2.52071 2.52589 2.52941 Alpha virt. eigenvalues -- 2.53136 2.54072 2.54442 2.55609 2.56096 Alpha virt. eigenvalues -- 2.56698 2.57057 2.57920 2.58311 2.58475 Alpha virt. eigenvalues -- 2.58747 2.59764 2.60288 2.60608 2.60677 Alpha virt. eigenvalues -- 2.61358 2.61552 2.61812 2.62130 2.62538 Alpha virt. eigenvalues -- 2.62931 2.63346 2.63682 2.64479 2.64752 Alpha virt. eigenvalues -- 2.65256 2.65488 2.65853 2.66272 2.66446 Alpha virt. eigenvalues -- 2.67277 2.67683 2.68020 2.68536 2.68873 Alpha virt. eigenvalues -- 2.69396 2.69797 2.70027 2.70317 2.70415 Alpha virt. eigenvalues -- 2.70931 2.71128 2.71293 2.71977 2.72288 Alpha virt. eigenvalues -- 2.72571 2.72813 2.73102 2.73841 2.74312 Alpha virt. eigenvalues -- 2.74962 2.75640 2.75916 2.76298 2.76757 Alpha virt. eigenvalues -- 2.77140 2.77422 2.77572 2.78317 2.78722 Alpha virt. eigenvalues -- 2.79055 2.79217 2.79857 2.80494 2.80965 Alpha virt. eigenvalues -- 2.81132 2.81462 2.81526 2.82527 2.82840 Alpha virt. eigenvalues -- 2.83639 2.83864 2.84173 2.84298 2.84438 Alpha virt. eigenvalues -- 2.85179 2.85334 2.85766 2.86422 2.87140 Alpha virt. eigenvalues -- 2.87320 2.87558 2.88786 2.88976 2.89286 Alpha virt. eigenvalues -- 2.89873 2.90188 2.90643 2.91180 2.91498 Alpha virt. eigenvalues -- 2.92200 2.92417 2.92632 2.93152 2.93757 Alpha virt. eigenvalues -- 2.94624 2.94957 2.95728 2.96207 2.96608 Alpha virt. eigenvalues -- 2.97439 2.97696 2.98005 2.98557 2.99082 Alpha virt. eigenvalues -- 2.99692 3.00147 3.00588 3.00998 3.02210 Alpha virt. eigenvalues -- 3.03094 3.04134 3.04515 3.05359 3.06076 Alpha virt. eigenvalues -- 3.06770 3.07482 3.07760 3.07942 3.09087 Alpha virt. eigenvalues -- 3.10958 3.11149 3.11818 3.12886 3.13570 Alpha virt. eigenvalues -- 3.14628 3.15131 3.16113 3.16548 3.16983 Alpha virt. eigenvalues -- 3.17709 3.18359 3.18772 3.19323 3.19607 Alpha virt. eigenvalues -- 3.21307 3.22167 3.22561 3.24067 3.25094 Alpha virt. eigenvalues -- 3.26058 3.27563 3.28724 3.29369 3.29778 Alpha virt. eigenvalues -- 3.30152 3.31321 3.31817 3.33196 3.33738 Alpha virt. eigenvalues -- 3.34144 3.34825 3.35325 3.36049 3.36871 Alpha virt. eigenvalues -- 3.38433 3.39454 3.40415 3.42590 3.44637 Alpha virt. eigenvalues -- 3.45461 3.46113 3.46794 3.47591 3.51108 Alpha virt. eigenvalues -- 3.52739 3.52885 3.54500 3.56486 3.58453 Alpha virt. eigenvalues -- 3.60169 3.61287 3.62700 3.63501 3.64447 Alpha virt. eigenvalues -- 3.64902 3.67542 3.67996 3.70730 3.72354 Alpha virt. eigenvalues -- 3.73756 3.76039 3.77920 3.78869 3.79959 Alpha virt. eigenvalues -- 3.81428 3.82291 3.84585 3.87281 3.87893 Alpha virt. eigenvalues -- 3.88212 3.88395 3.89053 3.89130 3.89304 Alpha virt. eigenvalues -- 3.90221 3.90463 3.90750 3.91262 3.91759 Alpha virt. eigenvalues -- 3.91923 3.92334 3.92365 3.94474 3.95665 Alpha virt. eigenvalues -- 3.95959 3.96818 3.97984 3.99091 4.00606 Alpha virt. eigenvalues -- 4.05363 4.08180 4.11219 4.12304 4.13595 Alpha virt. eigenvalues -- 4.14484 4.19248 4.19714 4.20195 4.22480 Alpha virt. eigenvalues -- 4.23220 4.23565 4.24083 4.25843 4.28714 Alpha virt. eigenvalues -- 4.34040 4.35951 4.36376 4.37545 4.39196 Alpha virt. eigenvalues -- 4.39978 4.40327 4.43522 4.46784 4.49020 Alpha virt. eigenvalues -- 4.53172 4.55121 4.55930 4.57896 4.61044 Alpha virt. eigenvalues -- 4.91886 4.92590 4.93116 5.02473 5.04088 Alpha virt. eigenvalues -- 5.11325 5.14964 5.16640 5.18489 5.35585 Alpha virt. eigenvalues -- 5.41653 5.48907 5.50585 5.59800 5.60088 Alpha virt. eigenvalues -- 5.68944 5.77979 5.78847 6.12039 7.64857 Alpha virt. eigenvalues -- 7.71099 7.84137 9.65215 23.64512 23.67234 Alpha virt. eigenvalues -- 23.68627 23.69536 23.91224 23.92200 23.92822 Alpha virt. eigenvalues -- 23.93831 23.93867 24.00702 24.02118 24.02460 Alpha virt. eigenvalues -- 24.03164 24.03475 24.03623 24.04715 24.05289 Alpha virt. eigenvalues -- 24.05526 24.05716 24.07853 24.07941 24.08700 Alpha virt. eigenvalues -- 24.08775 24.09227 24.09661 24.09884 24.12153 Alpha virt. eigenvalues -- 24.12786 24.14968 24.16002 24.16962 24.18172 Alpha virt. eigenvalues -- 24.23692 24.24039 24.24351 24.31977 24.32882 Alpha virt. eigenvalues -- 24.33081 25.65145 25.70558 25.75833 31.04659 Alpha virt. eigenvalues -- 31.08921 31.14976 35.72963 35.74560 49.92789 Alpha virt. eigenvalues -- 50.12861 50.16108 134.40540 215.67417 713.78851 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.535900 2 Cl -0.976420 3 O -0.582461 4 O -0.600155 5 N -0.572236 6 N -0.621525 7 C 0.311753 8 C -0.039900 9 C -0.088207 10 H 0.135234 11 C -0.122325 12 C -0.056225 13 H 0.130375 14 C -0.206327 15 C 0.264293 16 H 0.161923 17 C -0.015270 18 H 0.204026 19 C -0.238984 20 H 0.152361 21 H 0.144086 22 C -0.234175 23 H 0.135281 24 H 0.141864 25 C -0.238530 26 H 0.142910 27 H 0.133527 28 C -0.267736 29 H 0.153737 30 H 0.151249 31 C -0.007520 32 H 0.174130 33 C 0.300867 34 H 0.166615 35 C -0.235533 36 C -0.062519 37 H 0.128241 38 C -0.143738 39 C -0.083757 40 H 0.135133 41 C -0.074700 42 C 0.343084 43 O -0.473922 44 H 0.123709 45 H 0.125503 46 C 0.008235 47 C -0.165619 48 H 0.182786 49 H 0.190278 50 C -0.251955 51 H 0.136480 52 H 0.151776 53 H 0.149098 54 C -0.089531 55 C -0.100416 56 C -0.080240 57 C -0.110163 58 H 0.159234 59 C -0.111381 60 H 0.138447 61 C -0.085830 62 H 0.146806 63 H 0.138792 64 H 0.141528 65 C -0.239431 66 C -0.240280 67 C -0.287816 68 H 0.116424 69 H 0.140524 70 H 0.113722 71 C -0.288673 72 H 0.153695 73 H 0.112935 74 H 0.110330 75 C -0.297393 76 H 0.115853 77 H 0.144496 78 H 0.117719 79 C -0.284289 80 H 0.140129 81 H 0.115270 82 H 0.121197 83 C -0.313927 84 H 0.126045 85 H 0.125940 86 H 0.127645 87 C -0.315607 88 H 0.128966 89 H 0.126295 90 H 0.128267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.535900 2 Cl -0.976420 3 O -0.582461 4 O -0.600155 5 N -0.572236 6 N -0.621525 7 C 0.311753 8 C -0.039900 9 C 0.047027 11 C 0.003178 12 C 0.074150 14 C -0.206327 15 C 0.426216 17 C 0.188756 19 C 0.057464 22 C 0.042971 25 C 0.037907 28 C 0.037249 31 C 0.166610 33 C 0.467482 35 C -0.235533 36 C 0.065722 38 C -0.020028 39 C 0.051375 41 C -0.074700 42 C 0.343084 43 O -0.473922 46 C 0.191022 47 C 0.024659 50 C 0.185399 54 C -0.089531 55 C 0.058819 56 C 0.058207 57 C 0.036644 59 C 0.027411 61 C 0.055699 65 C -0.239431 66 C -0.240280 67 C 0.082854 71 C 0.088286 75 C 0.080675 79 C 0.092307 83 C 0.065702 87 C 0.067921 Electronic spatial extent (au): = 22463.9591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.4162 Y= 5.1815 Z= -18.9613 Tot= 24.3763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.3146 YY= -229.6670 ZZ= -332.0440 XY= -2.2936 XZ= -26.9555 YZ= -23.0714 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.3606 YY= 33.0082 ZZ= -69.3688 XY= -2.2936 XZ= -26.9555 YZ= -23.0714 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -156.8693 YYY= 152.2728 ZZZ= -285.4775 XYY= -36.6866 XXY= 12.2517 XXZ= -58.9190 XZZ= -113.0030 YZZ= -44.8429 YYZ= -40.3286 XYZ= -29.9207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12732.4404 YYYY= -10632.2532 ZZZZ= -5438.6129 XXXY= 174.4742 XXXZ= -235.9184 YYYX= 110.2370 YYYZ= -52.1166 ZZZX= -364.7669 ZZZY= -376.4101 XXYY= -3995.0048 XXZZ= -3514.5512 YYZZ= -2777.8587 XXYZ= -70.9292 YYXZ= -87.2349 ZZXY= -153.9447 N-N= 7.003382414770D+03 E-N=-2.196124108115D+04 KE= 3.374773160042D+03 1\1\GINC-CX1-27-11-2\FTS\RwB97XD\6-311G(d,p)\C37H46Cl1Mn1N2O3\RZEPA\04 -Jul-2013\0\\# wb97xd/6-311G(d,p) opt(calcfc,ts,noeigentest,cartesian) scrf=(cpcm,solvent=water) freq # integral=grid=ultrafine output=wfn\\ TOVNIB02\\0,1\Mn,-0.4408805238,0.4842394121,0.1020969845\Cl,-1.5091538 606,1.4360352731,-3.5453319213\O,0.3203434797,-0.8806195377,-0.8816354 005\O,-1.9800597728,-0.6267706742,0.1814196638\N,0.8990325451,1.695909 8041,-0.6102030122\N,-1.5117493595,2.0689766818,0.1162205305\C,1.59079 50415,-1.0799145529,-1.1522749141\C,2.0615579377,-2.4070655478,-1.3733 44426\C,3.3954986263,-2.5583863146,-1.7067779412\H,3.7856783776,-3.554 2059537,-1.871996171\C,4.2881212538,-1.4843474902,-1.843340548\C,3.837 4704702,-0.2100574785,-1.6322193242\H,4.5016464472,0.641824626,-1.7255 442811\C,2.4959059611,0.0038008301,-1.2648721331\C,2.0397544635,1.3439 634219,-1.1094928337\H,2.7073618065,2.1212950382,-1.4751910472\C,0.432 3886524,3.0837552827,-0.8107518732\H,-0.0069947088,3.0907133587,-1.816 5481303\C,1.4716941755,4.1943324547,-0.7011935715\H,2.2688647154,4.067 1075471,-1.4355515852\H,1.9322498728,4.1736795563,0.2932257832\C,0.790 9296509,5.5465917592,-0.9370944264\H,0.4400683575,5.5912306423,-1.9745 125681\H,1.5233062635,6.3477145027,-0.8145414315\C,-0.3898145346,5.762 3522123,0.0077759172\H,-0.8857650096,6.7090791451,-0.217662762\H,-0.02 2346151,5.8336703948,1.038096563\C,-1.4093608838,4.6219888608,-0.07947 24994\H,-2.1975452883,4.7908092374,0.6578127636\H,-1.8757275608,4.6041 845122,-1.071598345\C,-0.7038866788,3.2965541587,0.1746293659\H,-0.280 5036784,3.3271813597,1.1864415117\C,-2.8032382918,2.1111045519,0.19914 77204\H,-3.2716915234,3.0922535728,0.2197563834\C,-3.6979887453,1.0092 096201,0.2972694985\C,-5.0760157161,1.3043342761,0.4044015054\H,-5.397 3609285,2.3397291032,0.3610550447\C,-5.9818413192,0.2950429184,0.56851 0128\C,-5.5200155434,-1.0316478661,0.6524940499\H,-6.260281926,-1.8057 492846,0.8094191953\C,-4.1891896698,-1.3856327867,0.5540850779\C,-3.23 53650463,-0.3348963456,0.3406049758\O,0.0785821815,0.3647580217,1.6008 928675\H,-7.0409773081,0.5042431904,0.6511477242\H,5.3209741564,-1.671 9529879,-2.1079033377\C,2.3223443375,1.4379755544,2.1065348765\C,1.101 6307685,1.293985083,2.7805151163\H,2.556557656,2.4259940213,1.72174161 83\H,0.5250667102,2.2121110665,2.8410660276\C,0.8959074667,0.399195657 9,3.9711911298\H,1.4772613616,-0.5185731445,3.9230074856\H,1.192880243 ,0.9480915136,4.8691518398\H,-0.1623694755,0.1494897856,4.0620663503\C ,3.3135528568,0.4320420725,1.880447513\C,3.0144362262,-0.9456431063,1. 8618090384\C,4.6340242001,0.8408910053,1.6018685889\C,4.0128126214,-1. 8728643177,1.6236750666\H,1.9919489792,-1.2782545742,1.9862809551\C,5. 6310823896,-0.0928095118,1.3996103526\H,4.864097405,1.9002874915,1.570 8660861\C,5.3217822636,-1.4522616434,1.4108554693\H,3.7689907616,-2.92 75523229,1.5862963647\H,6.6472785375,0.2314815666,1.2114458092\H,6.100 5839937,-2.1841708681,1.2317750934\C,-3.7267440929,-2.8416405286,0.686 8371648\C,1.1182668435,-3.6071881692,-1.2430120389\C,-2.749735259,-2.9 646511307,1.8727212588\H,-2.3934244591,-3.9962978565,1.9545179122\H,-1 .8861628767,-2.3131365825,1.7468360384\H,-3.2535475854,-2.7034686044,2 .8086575013\C,-3.0439748979,-3.2905797098,-0.616121217\H,-2.1786894144 ,-2.6708107302,-0.8363063564\H,-2.708711123,-4.3286094709,-0.524388648 3\H,-3.7449492619,-3.232791352,-1.4550227892\C,0.4729115821,-3.6193555 465,0.1559085994\H,1.2449370087,-3.6964429551,0.9286147843\H,-0.117021 5989,-2.7234283411,0.3353150473\H,-0.1885821552,-4.4855820793,0.251857 7813\C,0.0448184331,-3.5216557156,-2.3438693052\H,-0.51176922,-2.58718 59958,-2.2829297147\H,0.5125615992,-3.5863428772,-3.3311144426\H,-0.66 20946372,-4.3508894462,-2.2452989999\C,-4.8980714124,-3.7966596367,0.9 535092591\H,-5.425031255,-3.5534630636,1.8809037132\H,-5.6211286219,-3 .7986295642,0.1325418297\H,-4.5087978769,-4.8136565017,1.0516293931\C, 1.8588377176,-4.9403478513,-1.4158727819\H,1.1439618844,-5.7588267413, -1.2967743627\H,2.3080161953,-5.0388249452,-2.4082256758\H,2.642632773 9,-5.0717064401,-0.6637625024\\Version=ES64L-G09RevD.01\State=1-A\HF=- 3383.9405508\RMSD=6.744e-09\RMSF=1.586e-06\Dipole=5.6560802,1.9610815, 7.4925541\Quadrupole=27.1021848,24.1525739,-51.2547587,1.898887,-19.89 61068,17.9806479\PG=C01 [X(C37H46Cl1Mn1N2O3)]\\@ Writing a WFN file to "a.wfn" LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 9 days 19 hours 37 minutes 18.8 seconds. File lengths (MBytes): RWF= 9557 Int= 0 D2E= 0 Chk= 103 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 4 13:35:53 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" -------- TOVNIB02 -------- Charge = 0 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. Mn -0.440880523758 0.484239412148 0.102096984516 Cl -1.509153860576 1.436035273132 -3.545331921333 O 0.320343479747 -0.880619537715 -0.881635400466 O -1.980059772841 -0.626770674181 0.181419663756 N 0.899032545094 1.695909804093 -0.610203012217 N -1.511749359470 2.068976681815 0.116220530456 C 1.590795041459 -1.079914552925 -1.152274914138 C 2.061557937698 -2.407065547760 -1.373344426002 C 3.395498626255 -2.558386314591 -1.706777941235 H 3.785678377645 -3.554205953723 -1.871996171024 C 4.288121253800 -1.484347490159 -1.843340548047 C 3.837470470175 -0.210057478475 -1.632219324193 H 4.501646447201 0.641824626009 -1.725544281072 C 2.495905961089 0.003800830060 -1.264872133144 C 2.039754463539 1.343963421857 -1.109492833695 H 2.707361806540 2.121295038213 -1.475191047248 C 0.432388652403 3.083755282707 -0.810751873222 H -0.006994708820 3.090713358713 -1.816548130314 C 1.471694175519 4.194332454688 -0.701193571451 H 2.268864715364 4.067107547110 -1.435551585156 H 1.932249872808 4.173679556276 0.293225783244 C 0.790929650882 5.546591759246 -0.937094426361 H 0.440068357469 5.591230642331 -1.974512568143 H 1.523306263511 6.347714502707 -0.814541431530 C -0.389814534561 5.762352212276 0.007775917197 H -0.885765009571 6.709079145055 -0.217662761962 H -0.022346151044 5.833670394802 1.038096563050 C -1.409360883840 4.621988860756 -0.079472499428 H -2.197545288257 4.790809237396 0.657812763644 H -1.875727560831 4.604184512224 -1.071598345027 C -0.703886678795 3.296554158710 0.174629365887 H -0.280503678380 3.327181359726 1.186441511717 C -2.803238291832 2.111104551874 0.199147720390 H -3.271691523427 3.092253572848 0.219756383388 C -3.697988745335 1.009209620107 0.297269498492 C -5.076015716109 1.304334276113 0.404401505419 H -5.397360928519 2.339729103200 0.361055044676 C -5.981841319241 0.295042918415 0.568510127956 C -5.520015543445 -1.031647866080 0.652494049914 H -6.260281926042 -1.805749284605 0.809419195304 C -4.189189669752 -1.385632786733 0.554085077856 C -3.235365046341 -0.334896345608 0.340604975846 O 0.078582181476 0.364758021660 1.600892867490 H -7.040977308091 0.504243190350 0.651147724227 H 5.320974156400 -1.671952987934 -2.107903337712 C 2.322344337523 1.437975554365 2.106534876521 C 1.101630768473 1.293985082989 2.780515116322 H 2.556557656028 2.425994021294 1.721741618340 H 0.525066710214 2.212111066527 2.841066027597 C 0.895907466746 0.399195657922 3.971191129773 H 1.477261361616 -0.518573144465 3.923007485632 H 1.192880242959 0.948091513648 4.869151839819 H -0.162369475535 0.149489785629 4.062066350304 C 3.313552856754 0.432042072482 1.880447512950 C 3.014436226229 -0.945643106333 1.861809038442 C 4.634024200069 0.840891005315 1.601868588920 C 4.012812621364 -1.872864317669 1.623675066635 H 1.991948979165 -1.278254574230 1.986280955125 C 5.631082389555 -0.092809511790 1.399610352609 H 4.864097404997 1.900287491545 1.570866086105 C 5.321782263645 -1.452261643405 1.410855469324 H 3.768990761644 -2.927552322853 1.586296364728 H 6.647278537549 0.231481566567 1.211445809249 H 6.100583993733 -2.184170868069 1.231775093354 C -3.726744092946 -2.841640528561 0.686837164843 C 1.118266843488 -3.607188169160 -1.243012038947 C -2.749735259040 -2.964651130671 1.872721258757 H -2.393424459086 -3.996297856464 1.954517912197 H -1.886162876723 -2.313136582548 1.746836038399 H -3.253547585356 -2.703468604423 2.808657501281 C -3.043974897896 -3.290579709848 -0.616121217020 H -2.178689414438 -2.670810730249 -0.836306356378 H -2.708711123016 -4.328609470858 -0.524388648270 H -3.744949261879 -3.232791351976 -1.455022789168 C 0.472911582083 -3.619355546468 0.155908599429 H 1.244937008684 -3.696442955115 0.928614784328 H -0.117021598913 -2.723428341115 0.335315047318 H -0.188582155188 -4.485582079307 0.251857781332 C 0.044818433133 -3.521655715602 -2.343869305232 H -0.511769219977 -2.587185995797 -2.282929714718 H 0.512561599160 -3.586342877222 -3.331114442646 H -0.662094637204 -4.350889446199 -2.245298999940 C -4.898071412371 -3.796659636687 0.953509259127 H -5.425031254998 -3.553463063606 1.880903713197 H -5.621128621921 -3.798629564212 0.132541829688 H -4.508797876876 -4.813656501732 1.051629393117 C 1.858837717617 -4.940347851317 -1.415872781943 H 1.143961884448 -5.758826741288 -1.296774362666 H 2.308016195276 -5.038824945175 -2.408225675772 H 2.642632773927 -5.071706440074 -0.663762502449 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 25 0 0.433203 0.493171 -0.093272 2 17 0 1.507151 1.405347 3.562604 3 8 0 -0.324813 -0.883377 0.876552 4 8 0 1.973381 -0.615263 -0.187778 5 7 0 -0.906659 1.695408 0.634932 6 7 0 1.502406 2.079095 -0.091658 7 6 0 -1.594562 -1.087017 1.147256 8 6 0 -2.063549 -2.417047 1.354359 9 6 0 -3.396721 -2.573483 1.688504 10 1 0 -3.785569 -3.571494 1.843310 11 6 0 -4.290202 -1.501975 1.838660 12 6 0 -3.841254 -0.224935 1.640951 13 1 0 -4.506139 0.625153 1.744980 14 6 0 -2.500585 -0.005579 1.273579 15 6 0 -2.046103 1.336713 1.132334 16 1 0 -2.713844 2.109213 1.507892 17 6 0 -0.441083 3.081421 0.850105 18 1 0 0.000129 3.077622 1.855117 19 6 0 -1.481734 4.192056 0.754830 20 1 0 -2.277430 4.055808 1.489168 21 1 0 -1.944083 4.182012 -0.238921 22 6 0 -0.801937 5.542316 1.004567 23 1 0 -0.449228 5.575750 2.041780 24 1 0 -1.535364 6.343984 0.892289 25 6 0 0.376856 5.769847 0.060021 26 1 0 0.872239 6.714522 0.295108 27 1 0 0.007433 5.852266 -0.968771 28 6 0 1.397737 4.629656 0.132692 29 1 0 2.184399 4.807520 -0.604093 30 1 0 1.865933 4.601277 1.123709 31 6 0 0.693170 3.306395 -0.134901 32 1 0 0.267909 3.347861 -1.145539 33 6 0 2.793697 2.123505 -0.176453 34 1 0 3.261098 3.105316 -0.186964 35 6 0 3.689405 1.023717 -0.288486 36 6 0 5.066928 1.321469 -0.394819 37 1 0 5.387282 2.356654 -0.340507 38 6 0 5.973495 0.315026 -0.571821 39 6 0 5.512887 -1.011131 -0.669763 40 1 0 6.253665 -1.782653 -0.836657 41 6 0 4.182610 -1.367593 -0.572894 42 6 0 3.228092 -0.320309 -0.345974 43 8 0 -0.088873 0.389869 -1.592362 44 1 0 7.032261 0.526251 -0.654041 45 1 0 -5.322376 -1.693608 2.102987 46 6 0 -2.334662 1.466295 -2.081927 47 6 0 -1.115034 1.331118 -2.759686 48 1 0 -2.569193 2.449713 -1.685710 49 1 0 -0.539530 2.250469 -2.811036 50 6 0 -0.910561 0.449883 -3.960642 51 1 0 -1.490877 -0.468978 -3.921645 52 1 0 -1.209740 1.008448 -4.851883 53 1 0 0.147806 0.202321 -4.056218 54 6 0 -3.324416 0.456859 -1.865278 55 6 0 -3.023843 -0.920633 -1.862554 56 6 0 -4.644799 0.861183 -1.579760 57 6 0 -4.020824 -1.851504 -1.632968 58 1 0 -2.001242 -1.250758 -1.992584 59 6 0 -5.640520 -0.075765 -1.386122 60 1 0 -4.875909 1.919925 -1.536522 61 6 0 -5.329837 -1.434680 -1.413094 62 1 0 -3.775845 -2.906286 -1.607801 63 1 0 -6.656706 0.245336 -1.192507 64 1 0 -6.107554 -2.169362 -1.240778 65 6 0 3.721427 -2.822516 -0.721043 66 6 0 -1.119258 -3.614646 1.208934 67 6 0 2.742382 -2.933320 -1.906451 68 1 0 2.386988 -3.964365 -1.999105 69 1 0 1.878368 -2.284160 -1.771738 70 1 0 3.244214 -2.661183 -2.840327 71 6 0 3.041503 -3.286680 0.578063 72 1 0 2.175981 -2.670318 0.806718 73 1 0 2.707145 -4.323975 0.475364 74 1 0 3.743948 -3.237515 1.416283 75 6 0 -0.476446 -3.610529 -0.191204 76 1 0 -1.249801 -3.679805 -0.963320 77 1 0 0.112232 -2.712035 -0.361674 78 1 0 0.185766 -4.474934 -0.298011 79 6 0 -0.043890 -3.540268 2.308727 80 1 0 0.511620 -2.604591 2.257207 81 1 0 -0.509762 -3.616456 3.296037 82 1 0 0.663699 -4.367606 2.199629 83 6 0 4.893252 -3.773267 -1.000478 84 1 0 5.418265 -3.519185 -1.926056 85 1 0 5.617808 -3.783632 -0.180897 86 1 0 4.504850 -4.789515 -1.109232 87 6 0 -1.858134 -4.950431 1.368254 88 1 0 -1.142632 -5.766777 1.238735 89 1 0 -2.305397 -5.060444 2.360260 90 1 0 -2.643165 -5.074217 0.616149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0902306 0.0721055 0.0535208 Standard basis: 6-311G(d,p) (5D, 7F) There are 1153 symmetry adapted cartesian basis functions of A symmetry. There are 1104 symmetry adapted basis functions of A symmetry. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7003.4956955094 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 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. Nuclear repulsion after empirical dispersion term = 7003.3824147700 Hartrees. 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= 90. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1104 RedAO= T EigKep= 1.44D-04 NBF= 1104 NBsUse= 1104 1.00D-06 EigRej= -1.00D+00 NBFU= 1104 Initial guess from the checkpoint file: "chk.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= 79536603. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 5149. Iteration 1 A*A^-1 deviation from orthogonality is 1.10D-14 for 5125 3053. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 5149. Iteration 1 A^-1*A deviation from orthogonality is 9.41D-15 for 5125 2926. Error on total polarization charges = 0.02273 SCF Done: E(RwB97XD) = -3383.94055080 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1104 NBasis= 1104 NAE= 174 NBE= 174 NFC= 0 NFV= 0 NROrb= 1104 NOA= 174 NOB= 174 NVA= 930 NVB= 930 **** Warning!!: The largest alpha MO coefficient is 0.11314940D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 91 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 273 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 273 vectors produced by pass 0 Test12= 1.62D-13 1.00D-09 XBig12= 4.66D+02 1.09D+01. AX will form 72 AO Fock derivatives at one time. 270 vectors produced by pass 1 Test12= 1.62D-13 1.00D-09 XBig12= 1.70D+02 3.01D+00. 270 vectors produced by pass 2 Test12= 1.62D-13 1.00D-09 XBig12= 9.31D+00 4.38D-01. 270 vectors produced by pass 3 Test12= 1.62D-13 1.00D-09 XBig12= 1.71D-01 3.35D-02. 270 vectors produced by pass 4 Test12= 1.62D-13 1.00D-09 XBig12= 1.91D-03 2.92D-03. 270 vectors produced by pass 5 Test12= 1.62D-13 1.00D-09 XBig12= 1.78D-05 2.90D-04. 255 vectors produced by pass 6 Test12= 1.62D-13 1.00D-09 XBig12= 1.33D-07 2.29D-05. 105 vectors produced by pass 7 Test12= 1.62D-13 1.00D-09 XBig12= 8.22D-10 1.79D-06. 12 vectors produced by pass 8 Test12= 1.62D-13 1.00D-09 XBig12= 4.86D-12 1.26D-07. 3 vectors produced by pass 9 Test12= 1.62D-13 1.00D-09 XBig12= 3.09D-14 8.39D-09. 1 vectors produced by pass 10 Test12= 1.62D-13 1.00D-09 XBig12= 5.34D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1999 with 273 vectors. Isotropic polarizability for W= 0.000000 803.40 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.75821-101.60909 -27.53652 -23.61992 -23.60271 Alpha occ. eigenvalues -- -23.59112 -19.31661 -19.25790 -19.24264 -14.48912 Alpha occ. eigenvalues -- -14.48597 -10.36870 -10.36830 -10.36784 -10.36404 Alpha occ. eigenvalues -- -10.35242 -10.34279 -10.34079 -10.33657 -10.32156 Alpha occ. eigenvalues -- -10.31145 -10.31107 -10.30952 -10.30849 -10.30294 Alpha occ. eigenvalues -- -10.30262 -10.30248 -10.30247 -10.30211 -10.30081 Alpha occ. eigenvalues -- -10.30023 -10.29943 -10.29877 -10.29661 -10.29529 Alpha occ. eigenvalues -- -10.29510 -10.29466 -10.29006 -10.28877 -10.28655 Alpha occ. eigenvalues -- -10.28623 -10.28471 -10.26763 -10.26648 -10.26183 Alpha occ. eigenvalues -- -10.26075 -10.25964 -10.25719 -9.47741 -7.22031 Alpha occ. eigenvalues -- -7.22028 -7.22016 -3.34692 -2.22801 -2.19317 Alpha occ. eigenvalues -- -2.17439 -1.14491 -1.13482 -1.08743 -1.07899 Alpha occ. eigenvalues -- -1.06161 -0.98948 -0.97356 -0.96729 -0.95199 Alpha occ. eigenvalues -- -0.93055 -0.92557 -0.92318 -0.88866 -0.87797 Alpha occ. eigenvalues -- -0.87354 -0.86736 -0.85422 -0.84766 -0.83764 Alpha occ. eigenvalues -- -0.83245 -0.80790 -0.79444 -0.78544 -0.78375 Alpha occ. eigenvalues -- -0.77954 -0.77544 -0.76891 -0.76565 -0.73221 Alpha occ. eigenvalues -- -0.72763 -0.72321 -0.72079 -0.71928 -0.71147 Alpha occ. eigenvalues -- -0.68099 -0.67515 -0.67102 -0.66090 -0.65460 Alpha occ. eigenvalues -- -0.64385 -0.63114 -0.61967 -0.61274 -0.60838 Alpha occ. eigenvalues -- -0.60210 -0.59801 -0.59511 -0.57560 -0.57515 Alpha occ. eigenvalues -- -0.57058 -0.56763 -0.56180 -0.56139 -0.55744 Alpha occ. eigenvalues -- -0.55308 -0.54760 -0.54449 -0.54199 -0.53909 Alpha occ. eigenvalues -- -0.53531 -0.53241 -0.52862 -0.52624 -0.52402 Alpha occ. eigenvalues -- -0.52261 -0.51879 -0.51700 -0.51066 -0.50649 Alpha occ. eigenvalues -- -0.50171 -0.49494 -0.48980 -0.48423 -0.48390 Alpha occ. eigenvalues -- -0.48148 -0.47745 -0.47588 -0.47550 -0.46944 Alpha occ. eigenvalues -- -0.46771 -0.46230 -0.45995 -0.45755 -0.45661 Alpha occ. eigenvalues -- -0.45396 -0.45329 -0.44922 -0.44910 -0.44798 Alpha occ. eigenvalues -- -0.44299 -0.44113 -0.43737 -0.43186 -0.43119 Alpha occ. eigenvalues -- -0.42755 -0.42589 -0.42295 -0.41897 -0.41622 Alpha occ. eigenvalues -- -0.41076 -0.40863 -0.40728 -0.40588 -0.40014 Alpha occ. eigenvalues -- -0.39171 -0.38722 -0.38267 -0.37082 -0.35371 Alpha occ. eigenvalues -- -0.34170 -0.33733 -0.33274 -0.32735 -0.32699 Alpha occ. eigenvalues -- -0.32333 -0.30381 -0.29467 -0.28749 Alpha virt. eigenvalues -- -0.09020 -0.04280 -0.01587 -0.00542 -0.00090 Alpha virt. eigenvalues -- 0.03672 0.04415 0.05138 0.06705 0.06974 Alpha virt. eigenvalues -- 0.09581 0.09945 0.10412 0.10957 0.11739 Alpha virt. eigenvalues -- 0.12008 0.12352 0.12845 0.13016 0.13186 Alpha virt. eigenvalues -- 0.14009 0.14353 0.14977 0.15093 0.15727 Alpha virt. eigenvalues -- 0.15966 0.16415 0.16578 0.17113 0.17477 Alpha virt. eigenvalues -- 0.17651 0.17755 0.18012 0.18145 0.18512 Alpha virt. eigenvalues -- 0.19334 0.19494 0.19818 0.19930 0.20223 Alpha virt. eigenvalues -- 0.20827 0.21045 0.21145 0.21263 0.21418 Alpha virt. eigenvalues -- 0.21637 0.22086 0.22452 0.22791 0.23221 Alpha virt. eigenvalues -- 0.23642 0.23776 0.24074 0.24487 0.24600 Alpha virt. eigenvalues -- 0.24893 0.25034 0.25120 0.25538 0.25867 Alpha virt. eigenvalues -- 0.26235 0.26477 0.26594 0.26993 0.27581 Alpha virt. eigenvalues -- 0.27832 0.27963 0.28469 0.28522 0.28847 Alpha virt. eigenvalues -- 0.29345 0.29706 0.30115 0.30286 0.31125 Alpha virt. eigenvalues -- 0.31400 0.31605 0.32107 0.32466 0.32892 Alpha virt. eigenvalues -- 0.33256 0.33458 0.33629 0.33904 0.34331 Alpha virt. eigenvalues -- 0.34777 0.34871 0.35130 0.35256 0.35776 Alpha virt. eigenvalues -- 0.35979 0.36437 0.36679 0.37476 0.37632 Alpha virt. eigenvalues -- 0.38027 0.38088 0.38259 0.38428 0.38762 Alpha virt. eigenvalues -- 0.39410 0.40067 0.40389 0.40944 0.41074 Alpha virt. eigenvalues -- 0.41473 0.41693 0.42050 0.42565 0.42933 Alpha virt. eigenvalues -- 0.43167 0.43391 0.43619 0.43799 0.44156 Alpha virt. eigenvalues -- 0.44404 0.44608 0.45099 0.45282 0.45884 Alpha virt. eigenvalues -- 0.46179 0.46519 0.46764 0.47114 0.47521 Alpha virt. eigenvalues -- 0.47781 0.48137 0.48254 0.48511 0.48543 Alpha virt. eigenvalues -- 0.48815 0.49458 0.49758 0.49993 0.50233 Alpha virt. eigenvalues -- 0.50882 0.51044 0.51265 0.51589 0.51811 Alpha virt. eigenvalues -- 0.52233 0.52397 0.52866 0.53096 0.53457 Alpha virt. eigenvalues -- 0.53708 0.53798 0.54672 0.55308 0.55764 Alpha virt. eigenvalues -- 0.56084 0.56297 0.56630 0.57230 0.57582 Alpha virt. eigenvalues -- 0.58003 0.58179 0.58680 0.59128 0.59174 Alpha virt. eigenvalues -- 0.59536 0.59657 0.60450 0.60494 0.60927 Alpha virt. eigenvalues -- 0.61125 0.61487 0.61893 0.62198 0.62629 Alpha virt. eigenvalues -- 0.63230 0.63426 0.63758 0.64043 0.64199 Alpha virt. eigenvalues -- 0.64458 0.64805 0.65152 0.65250 0.65475 Alpha virt. eigenvalues -- 0.66044 0.66170 0.66297 0.66471 0.66743 Alpha virt. eigenvalues -- 0.66988 0.67140 0.67374 0.67673 0.67810 Alpha virt. eigenvalues -- 0.68013 0.68243 0.68414 0.68673 0.68940 Alpha virt. eigenvalues -- 0.69109 0.69213 0.69472 0.69724 0.69832 Alpha virt. eigenvalues -- 0.69926 0.70151 0.70428 0.70735 0.70981 Alpha virt. eigenvalues -- 0.71247 0.71469 0.71557 0.71759 0.71913 Alpha virt. eigenvalues -- 0.71992 0.72340 0.72427 0.72655 0.72950 Alpha virt. eigenvalues -- 0.73436 0.73771 0.73929 0.74219 0.74468 Alpha virt. eigenvalues -- 0.74584 0.74946 0.75304 0.75518 0.75900 Alpha virt. eigenvalues -- 0.76028 0.76434 0.76862 0.77321 0.77953 Alpha virt. eigenvalues -- 0.78045 0.78346 0.78500 0.78622 0.79288 Alpha virt. eigenvalues -- 0.79430 0.79663 0.79849 0.81251 0.81565 Alpha virt. eigenvalues -- 0.81808 0.82033 0.82615 0.82944 0.83259 Alpha virt. eigenvalues -- 0.83762 0.84089 0.84648 0.84770 0.85457 Alpha virt. eigenvalues -- 0.85747 0.85938 0.86296 0.86863 0.87266 Alpha virt. eigenvalues -- 0.87656 0.88152 0.88798 0.88839 0.89557 Alpha virt. eigenvalues -- 0.89761 0.90559 0.90649 0.91426 0.91970 Alpha virt. eigenvalues -- 0.92507 0.93447 0.93899 0.94468 0.94816 Alpha virt. eigenvalues -- 0.95708 0.96218 0.96504 0.96934 0.97673 Alpha virt. eigenvalues -- 0.98232 0.98947 0.99111 0.99647 1.00142 Alpha virt. eigenvalues -- 1.00728 1.01210 1.01887 1.02346 1.02620 Alpha virt. eigenvalues -- 1.03350 1.04009 1.04125 1.04205 1.04559 Alpha virt. eigenvalues -- 1.04857 1.04986 1.05129 1.05561 1.06014 Alpha virt. eigenvalues -- 1.06593 1.06945 1.07117 1.07345 1.08689 Alpha virt. eigenvalues -- 1.08744 1.09507 1.09740 1.10003 1.10333 Alpha virt. eigenvalues -- 1.11496 1.11583 1.12055 1.12468 1.12691 Alpha virt. eigenvalues -- 1.13389 1.13905 1.14111 1.14882 1.15670 Alpha virt. eigenvalues -- 1.16016 1.16514 1.17182 1.17393 1.18006 Alpha virt. eigenvalues -- 1.18473 1.18684 1.19291 1.19709 1.20137 Alpha virt. eigenvalues -- 1.20318 1.20812 1.21176 1.21855 1.22492 Alpha virt. eigenvalues -- 1.22853 1.24036 1.24315 1.24847 1.25345 Alpha virt. eigenvalues -- 1.25815 1.26425 1.26528 1.27126 1.27309 Alpha virt. eigenvalues -- 1.28617 1.29065 1.30648 1.31247 1.31428 Alpha virt. eigenvalues -- 1.31964 1.32600 1.33322 1.33635 1.33924 Alpha virt. eigenvalues -- 1.34219 1.34710 1.35492 1.36443 1.37558 Alpha virt. eigenvalues -- 1.37667 1.38766 1.39556 1.40697 1.41850 Alpha virt. eigenvalues -- 1.42750 1.43518 1.45562 1.46027 1.46183 Alpha virt. eigenvalues -- 1.46689 1.47044 1.47656 1.48122 1.48514 Alpha virt. eigenvalues -- 1.49301 1.49645 1.50022 1.50365 1.51340 Alpha virt. eigenvalues -- 1.51891 1.52204 1.52533 1.53003 1.53266 Alpha virt. eigenvalues -- 1.53460 1.54104 1.54209 1.54467 1.54554 Alpha virt. eigenvalues -- 1.54978 1.55176 1.55888 1.56202 1.56583 Alpha virt. eigenvalues -- 1.56840 1.57244 1.57523 1.57679 1.57787 Alpha virt. eigenvalues -- 1.57948 1.58379 1.58578 1.58729 1.58993 Alpha virt. eigenvalues -- 1.59339 1.59722 1.59806 1.59982 1.60166 Alpha virt. eigenvalues -- 1.60478 1.60813 1.61202 1.61637 1.62160 Alpha virt. eigenvalues -- 1.62202 1.62624 1.62807 1.62928 1.63418 Alpha virt. eigenvalues -- 1.63772 1.63954 1.64525 1.64870 1.65333 Alpha virt. eigenvalues -- 1.65619 1.66197 1.66505 1.66685 1.67500 Alpha virt. eigenvalues -- 1.67829 1.67899 1.68128 1.68830 1.69001 Alpha virt. eigenvalues -- 1.69712 1.70026 1.70210 1.70716 1.71026 Alpha virt. eigenvalues -- 1.71244 1.71805 1.72011 1.72181 1.72771 Alpha virt. eigenvalues -- 1.72826 1.73223 1.73522 1.73981 1.74260 Alpha virt. eigenvalues -- 1.74440 1.74907 1.75201 1.76035 1.76167 Alpha virt. eigenvalues -- 1.76622 1.76965 1.77288 1.77574 1.78125 Alpha virt. eigenvalues -- 1.78678 1.79203 1.79727 1.79915 1.80374 Alpha virt. eigenvalues -- 1.80763 1.81153 1.81528 1.81653 1.82009 Alpha virt. eigenvalues -- 1.82151 1.82413 1.82826 1.83000 1.83471 Alpha virt. eigenvalues -- 1.83930 1.84302 1.84470 1.85005 1.85230 Alpha virt. eigenvalues -- 1.85399 1.85854 1.86226 1.86639 1.86827 Alpha virt. eigenvalues -- 1.87878 1.88016 1.88597 1.88830 1.89086 Alpha virt. eigenvalues -- 1.89452 1.89743 1.90588 1.90865 1.92075 Alpha virt. eigenvalues -- 1.92282 1.92512 1.93105 1.93275 1.93741 Alpha virt. eigenvalues -- 1.93915 1.94510 1.94847 1.95170 1.96059 Alpha virt. eigenvalues -- 1.96465 1.96826 1.97630 1.97716 1.97986 Alpha virt. eigenvalues -- 1.98248 1.98667 1.99110 1.99247 1.99805 Alpha virt. eigenvalues -- 2.00350 2.00431 2.00729 2.01468 2.01917 Alpha virt. eigenvalues -- 2.02394 2.02791 2.03149 2.03343 2.03598 Alpha virt. eigenvalues -- 2.03819 2.04503 2.04780 2.05023 2.05296 Alpha virt. eigenvalues -- 2.05631 2.06127 2.06430 2.07003 2.07622 Alpha virt. eigenvalues -- 2.07771 2.08278 2.09340 2.09758 2.09836 Alpha virt. eigenvalues -- 2.11008 2.11429 2.11893 2.12574 2.13770 Alpha virt. eigenvalues -- 2.14175 2.14676 2.15494 2.15793 2.16621 Alpha virt. eigenvalues -- 2.16925 2.17120 2.18027 2.18497 2.19197 Alpha virt. eigenvalues -- 2.19626 2.20090 2.20488 2.20808 2.21144 Alpha virt. eigenvalues -- 2.21820 2.22225 2.22823 2.23378 2.24190 Alpha virt. eigenvalues -- 2.24891 2.25434 2.26362 2.26738 2.27411 Alpha virt. eigenvalues -- 2.28347 2.28868 2.29564 2.30084 2.30255 Alpha virt. eigenvalues -- 2.30936 2.31205 2.31647 2.32252 2.32446 Alpha virt. eigenvalues -- 2.32880 2.33388 2.34020 2.34432 2.34597 Alpha virt. eigenvalues -- 2.35994 2.36453 2.36855 2.37213 2.38285 Alpha virt. eigenvalues -- 2.38349 2.39450 2.39954 2.40214 2.40519 Alpha virt. eigenvalues -- 2.40988 2.41513 2.42197 2.42749 2.43224 Alpha virt. eigenvalues -- 2.43807 2.44328 2.45357 2.45793 2.45988 Alpha virt. eigenvalues -- 2.46614 2.47107 2.47863 2.48108 2.48403 Alpha virt. eigenvalues -- 2.48884 2.49149 2.49471 2.49700 2.50117 Alpha virt. eigenvalues -- 2.50909 2.51626 2.52071 2.52589 2.52941 Alpha virt. eigenvalues -- 2.53136 2.54072 2.54442 2.55609 2.56096 Alpha virt. eigenvalues -- 2.56698 2.57057 2.57920 2.58311 2.58475 Alpha virt. eigenvalues -- 2.58747 2.59764 2.60288 2.60608 2.60677 Alpha virt. eigenvalues -- 2.61358 2.61552 2.61812 2.62130 2.62538 Alpha virt. eigenvalues -- 2.62931 2.63346 2.63682 2.64479 2.64752 Alpha virt. eigenvalues -- 2.65256 2.65488 2.65853 2.66272 2.66446 Alpha virt. eigenvalues -- 2.67277 2.67683 2.68020 2.68536 2.68873 Alpha virt. eigenvalues -- 2.69396 2.69797 2.70027 2.70317 2.70415 Alpha virt. eigenvalues -- 2.70931 2.71128 2.71293 2.71977 2.72288 Alpha virt. eigenvalues -- 2.72571 2.72813 2.73102 2.73841 2.74312 Alpha virt. eigenvalues -- 2.74962 2.75640 2.75916 2.76298 2.76757 Alpha virt. eigenvalues -- 2.77140 2.77422 2.77572 2.78317 2.78722 Alpha virt. eigenvalues -- 2.79055 2.79217 2.79857 2.80494 2.80965 Alpha virt. eigenvalues -- 2.81132 2.81462 2.81526 2.82527 2.82840 Alpha virt. eigenvalues -- 2.83639 2.83864 2.84173 2.84298 2.84438 Alpha virt. eigenvalues -- 2.85179 2.85334 2.85766 2.86422 2.87140 Alpha virt. eigenvalues -- 2.87320 2.87558 2.88786 2.88976 2.89286 Alpha virt. eigenvalues -- 2.89873 2.90188 2.90643 2.91180 2.91498 Alpha virt. eigenvalues -- 2.92200 2.92417 2.92632 2.93152 2.93757 Alpha virt. eigenvalues -- 2.94624 2.94957 2.95728 2.96207 2.96608 Alpha virt. eigenvalues -- 2.97439 2.97696 2.98005 2.98557 2.99082 Alpha virt. eigenvalues -- 2.99692 3.00147 3.00588 3.00998 3.02210 Alpha virt. eigenvalues -- 3.03094 3.04134 3.04515 3.05359 3.06076 Alpha virt. eigenvalues -- 3.06770 3.07482 3.07760 3.07942 3.09087 Alpha virt. eigenvalues -- 3.10958 3.11149 3.11818 3.12886 3.13570 Alpha virt. eigenvalues -- 3.14628 3.15131 3.16113 3.16548 3.16983 Alpha virt. eigenvalues -- 3.17709 3.18359 3.18772 3.19323 3.19607 Alpha virt. eigenvalues -- 3.21307 3.22167 3.22561 3.24067 3.25094 Alpha virt. eigenvalues -- 3.26058 3.27563 3.28724 3.29369 3.29778 Alpha virt. eigenvalues -- 3.30152 3.31321 3.31817 3.33196 3.33738 Alpha virt. eigenvalues -- 3.34144 3.34825 3.35325 3.36049 3.36871 Alpha virt. eigenvalues -- 3.38433 3.39454 3.40415 3.42590 3.44637 Alpha virt. eigenvalues -- 3.45461 3.46113 3.46794 3.47591 3.51108 Alpha virt. eigenvalues -- 3.52739 3.52885 3.54500 3.56486 3.58453 Alpha virt. eigenvalues -- 3.60169 3.61287 3.62700 3.63501 3.64447 Alpha virt. eigenvalues -- 3.64902 3.67542 3.67996 3.70730 3.72354 Alpha virt. eigenvalues -- 3.73756 3.76039 3.77920 3.78869 3.79959 Alpha virt. eigenvalues -- 3.81428 3.82291 3.84585 3.87281 3.87893 Alpha virt. eigenvalues -- 3.88212 3.88395 3.89053 3.89130 3.89304 Alpha virt. eigenvalues -- 3.90221 3.90463 3.90750 3.91262 3.91759 Alpha virt. eigenvalues -- 3.91923 3.92334 3.92365 3.94474 3.95665 Alpha virt. eigenvalues -- 3.95959 3.96818 3.97984 3.99091 4.00606 Alpha virt. eigenvalues -- 4.05363 4.08180 4.11219 4.12304 4.13595 Alpha virt. eigenvalues -- 4.14484 4.19248 4.19714 4.20195 4.22480 Alpha virt. eigenvalues -- 4.23220 4.23565 4.24083 4.25843 4.28714 Alpha virt. eigenvalues -- 4.34040 4.35951 4.36376 4.37545 4.39196 Alpha virt. eigenvalues -- 4.39978 4.40327 4.43522 4.46784 4.49020 Alpha virt. eigenvalues -- 4.53172 4.55121 4.55930 4.57896 4.61044 Alpha virt. eigenvalues -- 4.91886 4.92590 4.93116 5.02473 5.04088 Alpha virt. eigenvalues -- 5.11325 5.14964 5.16640 5.18489 5.35585 Alpha virt. eigenvalues -- 5.41653 5.48907 5.50585 5.59799 5.60088 Alpha virt. eigenvalues -- 5.68944 5.77979 5.78847 6.12039 7.64857 Alpha virt. eigenvalues -- 7.71099 7.84137 9.65215 23.64512 23.67234 Alpha virt. eigenvalues -- 23.68627 23.69536 23.91224 23.92200 23.92822 Alpha virt. eigenvalues -- 23.93831 23.93867 24.00702 24.02118 24.02460 Alpha virt. eigenvalues -- 24.03164 24.03475 24.03623 24.04715 24.05289 Alpha virt. eigenvalues -- 24.05526 24.05716 24.07853 24.07941 24.08700 Alpha virt. eigenvalues -- 24.08775 24.09227 24.09661 24.09884 24.12153 Alpha virt. eigenvalues -- 24.12786 24.14968 24.16002 24.16962 24.18172 Alpha virt. eigenvalues -- 24.23692 24.24039 24.24351 24.31977 24.32882 Alpha virt. eigenvalues -- 24.33081 25.65145 25.70558 25.75833 31.04659 Alpha virt. eigenvalues -- 31.08921 31.14976 35.72963 35.74560 49.92789 Alpha virt. eigenvalues -- 50.12861 50.16108 134.40540 215.67417 713.78851 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.535900 2 Cl -0.976420 3 O -0.582459 4 O -0.600154 5 N -0.572237 6 N -0.621525 7 C 0.311753 8 C -0.039900 9 C -0.088207 10 H 0.135234 11 C -0.122325 12 C -0.056225 13 H 0.130375 14 C -0.206326 15 C 0.264293 16 H 0.161923 17 C -0.015270 18 H 0.204026 19 C -0.238984 20 H 0.152361 21 H 0.144086 22 C -0.234174 23 H 0.135281 24 H 0.141864 25 C -0.238530 26 H 0.142910 27 H 0.133527 28 C -0.267736 29 H 0.153737 30 H 0.151248 31 C -0.007520 32 H 0.174130 33 C 0.300868 34 H 0.166615 35 C -0.235532 36 C -0.062519 37 H 0.128241 38 C -0.143738 39 C -0.083758 40 H 0.135133 41 C -0.074700 42 C 0.343084 43 O -0.473925 44 H 0.123710 45 H 0.125503 46 C 0.008236 47 C -0.165619 48 H 0.182786 49 H 0.190278 50 C -0.251955 51 H 0.136480 52 H 0.151776 53 H 0.149098 54 C -0.089530 55 C -0.100415 56 C -0.080240 57 C -0.110163 58 H 0.159234 59 C -0.111381 60 H 0.138447 61 C -0.085830 62 H 0.146806 63 H 0.138792 64 H 0.141528 65 C -0.239431 66 C -0.240280 67 C -0.287816 68 H 0.116424 69 H 0.140524 70 H 0.113722 71 C -0.288673 72 H 0.153695 73 H 0.112935 74 H 0.110330 75 C -0.297393 76 H 0.115853 77 H 0.144496 78 H 0.117719 79 C -0.284289 80 H 0.140129 81 H 0.115270 82 H 0.121197 83 C -0.313927 84 H 0.126045 85 H 0.125940 86 H 0.127645 87 C -0.315607 88 H 0.128966 89 H 0.126295 90 H 0.128267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.535900 2 Cl -0.976420 3 O -0.582459 4 O -0.600154 5 N -0.572237 6 N -0.621525 7 C 0.311753 8 C -0.039900 9 C 0.047027 11 C 0.003178 12 C 0.074150 14 C -0.206326 15 C 0.426217 17 C 0.188756 19 C 0.057463 22 C 0.042971 25 C 0.037907 28 C 0.037249 31 C 0.166610 33 C 0.467483 35 C -0.235532 36 C 0.065722 38 C -0.020029 39 C 0.051375 41 C -0.074700 42 C 0.343084 43 O -0.473925 46 C 0.191022 47 C 0.024659 50 C 0.185399 54 C -0.089530 55 C 0.058819 56 C 0.058207 57 C 0.036643 59 C 0.027411 61 C 0.055699 65 C -0.239431 66 C -0.240280 67 C 0.082854 71 C 0.088286 75 C 0.080675 79 C 0.092307 83 C 0.065702 87 C 0.067921 APT charges: 1 1 Mn 1.007279 2 Cl -1.040057 3 O -1.053694 4 O -1.710494 5 N -0.484751 6 N -1.149079 7 C 0.637205 8 C -0.148618 9 C 0.135274 10 H 0.078938 11 C -0.316837 12 C 0.198911 13 H 0.065158 14 C -0.591560 15 C 0.830833 16 H 0.035529 17 C 0.427157 18 H -0.013061 19 C -0.001839 20 H -0.019010 21 H -0.028530 22 C 0.166765 23 H -0.045245 24 H -0.056335 25 C 0.118003 26 H -0.049094 27 H -0.039867 28 C 0.095120 29 H -0.036425 30 H -0.033676 31 C 0.247443 32 H -0.071243 33 C 1.349534 34 H 0.030427 35 C -0.878623 36 C 0.342852 37 H 0.048249 38 C -0.474585 39 C 0.166981 40 H 0.057678 41 C -0.307370 42 C 1.180474 43 O 1.361168 44 H 0.023585 45 H 0.041470 46 C 1.048392 47 C -1.388424 48 H 0.189844 49 H 0.064202 50 C 0.181925 51 H 0.030903 52 H 0.024263 53 H 0.011952 54 C -0.762396 55 C 0.047267 56 C 0.285510 57 C -0.329683 58 H 0.091460 59 C -0.145600 60 H 0.068288 61 C 0.091737 62 H 0.064230 63 H 0.038028 64 H 0.050451 65 C 0.204401 66 C 0.222318 67 C 0.020771 68 H -0.036918 69 H 0.012549 70 H -0.041050 71 C 0.010938 72 H 0.059078 73 H -0.039187 74 H -0.045458 75 C -0.020121 76 H -0.028963 77 H 0.043335 78 H -0.028904 79 C 0.000182 80 H 0.042924 81 H -0.033531 82 H -0.038384 83 C 0.059953 84 H -0.031748 85 H -0.030995 86 H -0.025354 87 C 0.040993 88 H -0.024706 89 H -0.024947 90 H -0.025565 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mn 1.007279 2 Cl -1.040057 3 O -1.053694 4 O -1.710494 5 N -0.484751 6 N -1.149079 7 C 0.637205 8 C -0.148618 9 C 0.214212 11 C -0.275367 12 C 0.264069 14 C -0.591560 15 C 0.866362 17 C 0.414095 19 C -0.049379 22 C 0.065185 25 C 0.029042 28 C 0.025019 31 C 0.176200 33 C 1.379961 35 C -0.878623 36 C 0.391100 38 C -0.451000 39 C 0.224659 41 C -0.307370 42 C 1.180474 43 O 1.361168 46 C 1.238236 47 C -1.324223 50 C 0.249043 54 C -0.762396 55 C 0.138728 56 C 0.353798 57 C -0.265453 59 C -0.107572 61 C 0.142188 65 C 0.204401 66 C 0.222318 67 C -0.044648 71 C -0.014629 75 C -0.034653 79 C -0.028810 83 C -0.028145 87 C -0.034224 Electronic spatial extent (au): = 22463.9590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.4162 Y= 5.1815 Z= -18.9612 Tot= 24.3763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.3146 YY= -229.6670 ZZ= -332.0440 XY= -2.2936 XZ= -26.9555 YZ= -23.0714 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.3606 YY= 33.0082 ZZ= -69.3688 XY= -2.2936 XZ= -26.9555 YZ= -23.0714 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -156.8700 YYY= 152.2729 ZZZ= -285.4776 XYY= -36.6865 XXY= 12.2519 XXZ= -58.9191 XZZ= -113.0031 YZZ= -44.8428 YYZ= -40.3286 XYZ= -29.9207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12732.4426 YYYY= -10632.2530 ZZZZ= -5438.6120 XXXY= 174.4745 XXXZ= -235.9178 YYYX= 110.2368 YYYZ= -52.1166 ZZZX= -364.7665 ZZZY= -376.4102 XXYY= -3995.0045 XXZZ= -3514.5509 YYZZ= -2777.8586 XXYZ= -70.9293 YYXZ= -87.2350 ZZXY= -153.9448 N-N= 7.003382414770D+03 E-N=-2.196124111275D+04 KE= 3.374773167770D+03 Exact polarizability:1109.297 28.155 746.856 63.816 -29.403 554.037 Approx polarizability: 738.205 8.715 588.462 19.091 -24.184 460.253 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -654.0087 -8.8106 -0.0022 -0.0015 0.0005 2.4403 Low frequencies --- 5.3556 17.3417 22.6305 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1465.2060037 1354.9612346 753.6033245 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 -- -654.0086 17.0861 22.5175 Red. masses -- 8.8157 9.4543 4.9478 Frc consts -- 2.2217 0.0016 0.0015 IR Inten -- 5715.5121 18.4077 1.9715 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 0.02 0.02 2 17 0.00 0.00 0.00 -0.23 0.29 0.18 -0.03 0.02 0.06 3 8 0.02 0.01 -0.02 0.02 -0.01 -0.01 -0.01 0.02 0.02 4 8 -0.03 0.02 0.05 0.01 -0.03 -0.04 -0.01 0.00 0.01 5 7 0.05 -0.02 0.03 0.02 -0.01 -0.01 0.01 0.02 0.02 6 7 0.00 -0.02 0.00 0.03 -0.03 0.04 0.01 0.01 0.02 7 6 0.00 0.01 0.00 0.02 -0.01 0.00 -0.01 0.03 0.01 8 6 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.03 0.03 9 6 0.01 0.01 0.00 0.03 0.00 0.02 -0.02 0.03 -0.01 10 1 0.01 0.01 0.00 0.03 0.00 0.02 -0.02 0.03 0.00 11 6 0.01 0.01 0.00 0.03 0.00 0.05 -0.03 0.03 -0.06 12 6 0.00 0.00 0.00 0.03 0.00 0.04 -0.03 0.03 -0.07 13 1 0.00 0.00 -0.01 0.04 0.00 0.06 -0.03 0.03 -0.10 14 6 0.01 0.00 0.01 0.03 0.00 0.02 -0.02 0.02 -0.03 15 6 0.01 -0.03 -0.01 0.03 0.00 0.01 -0.01 0.02 -0.02 16 1 0.00 0.00 -0.11 0.03 0.00 0.02 -0.02 0.03 -0.04 17 6 0.02 0.00 0.01 0.01 0.00 -0.03 0.02 0.01 0.04 18 1 0.02 0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 0.04 19 6 0.00 -0.01 0.00 0.01 0.00 -0.10 0.03 0.02 0.05 20 1 0.01 -0.01 0.00 -0.03 0.01 -0.14 0.02 0.02 0.05 21 1 0.00 -0.01 0.00 0.07 -0.01 -0.13 0.04 0.05 0.05 22 6 0.00 0.00 0.00 0.01 0.00 -0.09 0.04 0.01 0.09 23 1 0.00 0.00 0.00 -0.04 0.01 -0.07 0.03 -0.02 0.09 24 1 0.00 -0.01 0.00 0.02 0.00 -0.13 0.05 0.02 0.10 25 6 0.00 0.00 0.00 0.06 -0.02 -0.03 0.05 0.02 0.11 26 1 0.01 -0.01 0.00 0.05 -0.02 -0.01 0.06 0.01 0.13 27 1 0.00 0.00 0.00 0.11 -0.02 -0.05 0.06 0.05 0.10 28 6 0.00 -0.01 0.00 0.05 -0.02 0.03 0.04 0.01 0.08 29 1 0.00 0.00 -0.01 0.08 -0.04 0.06 0.04 0.02 0.09 30 1 0.00 -0.01 0.00 0.00 -0.02 0.05 0.03 -0.02 0.09 31 6 -0.01 0.00 -0.01 0.05 -0.02 0.01 0.02 0.02 0.05 32 1 -0.01 -0.02 0.00 0.08 -0.02 -0.01 0.03 0.05 0.05 33 6 0.01 -0.01 0.00 0.04 -0.04 0.08 0.01 0.00 -0.02 34 1 -0.02 -0.01 0.01 0.05 -0.04 0.12 0.02 -0.01 -0.04 35 6 0.00 0.00 0.00 0.03 -0.04 0.07 0.00 -0.01 -0.06 36 6 0.00 0.00 0.00 0.04 -0.06 0.12 -0.01 -0.02 -0.13 37 1 0.00 0.00 0.00 0.05 -0.06 0.17 0.00 -0.02 -0.15 38 6 0.00 0.00 0.00 0.02 -0.06 0.09 -0.02 -0.03 -0.16 39 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.03 -0.03 -0.13 40 1 -0.02 0.00 0.01 0.00 -0.05 -0.03 -0.05 -0.03 -0.15 41 6 -0.02 0.00 0.00 0.00 -0.04 -0.05 -0.03 -0.02 -0.06 42 6 0.00 0.01 0.00 0.01 -0.04 -0.01 -0.01 -0.01 -0.04 43 8 0.27 -0.15 0.35 0.02 0.01 -0.02 0.00 0.02 0.02 44 1 0.00 0.00 0.00 0.03 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-0.10 63 1 0.00 -0.01 0.02 0.00 -0.04 0.06 0.00 -0.20 -0.13 64 1 -0.02 -0.02 0.01 0.02 -0.04 0.05 0.10 -0.18 -0.15 65 6 0.00 0.00 0.00 -0.02 -0.02 -0.13 -0.05 -0.02 -0.02 66 6 0.00 0.00 0.00 0.02 -0.01 -0.03 0.00 0.03 0.08 67 6 0.00 0.00 0.00 -0.02 0.05 -0.13 -0.08 -0.03 0.01 68 1 0.00 0.00 0.00 -0.02 0.06 -0.20 -0.10 -0.02 0.05 69 1 -0.01 0.00 -0.01 -0.02 0.04 -0.09 -0.07 -0.01 0.02 70 1 0.00 0.00 0.00 -0.02 0.11 -0.12 -0.11 -0.06 -0.01 71 6 0.00 0.00 0.00 -0.02 -0.09 -0.15 -0.01 0.01 0.01 72 1 0.00 0.00 0.01 0.00 -0.08 -0.11 0.01 0.02 0.03 73 1 0.00 0.00 0.00 -0.04 -0.07 -0.21 -0.02 0.01 0.04 74 1 0.00 0.00 0.00 -0.01 -0.15 -0.16 0.02 0.02 -0.02 75 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.01 -0.01 0.08 76 1 0.00 0.00 0.00 -0.03 0.00 -0.03 0.02 -0.04 0.08 77 1 0.00 -0.01 -0.01 -0.02 0.01 -0.05 0.00 -0.01 0.06 78 1 0.00 0.00 0.00 -0.01 0.01 -0.06 0.02 -0.01 0.11 79 6 0.00 0.00 0.00 0.04 -0.02 -0.05 -0.01 0.07 0.08 80 1 0.01 0.00 0.01 0.04 -0.02 -0.06 -0.01 0.07 0.05 81 1 0.00 0.00 0.00 0.06 -0.03 -0.04 -0.01 0.10 0.08 82 1 0.00 0.00 0.00 0.03 -0.03 -0.07 -0.01 0.07 0.11 83 6 0.00 0.00 0.00 -0.03 -0.02 -0.19 -0.06 -0.03 -0.04 84 1 0.00 0.00 0.00 -0.02 0.03 -0.17 -0.09 -0.05 -0.07 85 1 0.00 0.00 0.00 -0.03 -0.08 -0.19 -0.03 -0.02 -0.07 86 1 0.00 0.00 0.00 -0.04 -0.01 -0.25 -0.07 -0.03 -0.01 87 6 0.00 0.00 0.00 0.02 -0.01 -0.03 0.01 0.03 0.12 88 1 0.00 0.00 0.00 0.01 -0.01 -0.05 0.02 0.03 0.16 89 1 0.00 0.00 0.00 0.04 -0.02 -0.02 -0.01 0.07 0.11 90 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.11 4 5 6 A A A Frequencies -- 26.6574 33.3416 35.5988 Red. masses -- 5.7479 8.1843 5.6416 Frc consts -- 0.0024 0.0054 0.0042 IR Inten -- 8.7745 16.2597 3.8205 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.03 0.03 0.00 0.00 0.01 -0.01 -0.01 0.07 2 17 -0.04 0.15 0.09 0.25 0.24 -0.03 0.17 0.07 -0.05 3 8 0.01 -0.03 0.04 0.01 0.00 0.02 -0.02 0.00 0.08 4 8 0.02 -0.01 0.05 -0.01 -0.01 -0.03 -0.01 0.00 0.11 5 7 0.00 -0.03 0.03 0.02 0.00 0.03 -0.03 -0.01 0.03 6 7 -0.02 -0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.00 0.04 7 6 0.00 -0.04 0.01 0.00 0.00 -0.01 -0.02 0.00 0.04 8 6 0.00 -0.04 -0.02 -0.02 0.00 -0.07 -0.02 0.00 0.03 9 6 -0.01 -0.04 -0.04 -0.03 0.00 -0.09 -0.03 -0.01 0.00 10 1 -0.01 -0.05 -0.07 -0.04 0.00 -0.14 -0.03 -0.01 0.00 11 6 -0.01 -0.05 -0.04 -0.02 0.01 -0.07 -0.04 -0.01 -0.02 12 6 -0.01 -0.04 -0.02 0.00 0.01 -0.02 -0.04 -0.01 -0.02 13 1 -0.01 -0.05 -0.02 0.01 0.01 0.00 -0.05 -0.02 -0.05 14 6 0.00 -0.04 0.00 0.01 0.01 0.01 -0.03 -0.01 0.01 15 6 0.00 -0.04 0.02 0.02 0.01 0.04 -0.04 0.00 0.01 16 1 -0.01 -0.04 0.02 0.03 0.01 0.05 -0.05 0.00 -0.01 17 6 0.00 -0.03 0.03 0.03 0.00 0.02 -0.04 0.00 0.01 18 1 0.02 -0.04 0.02 0.05 0.00 0.01 -0.04 0.02 0.02 19 6 -0.01 -0.04 0.07 0.03 0.01 0.04 -0.04 -0.01 -0.01 20 1 0.01 -0.05 0.10 0.04 0.01 0.06 -0.04 0.00 0.00 21 1 -0.05 -0.03 0.09 0.01 0.01 0.05 -0.04 -0.03 -0.01 22 6 -0.01 -0.04 0.06 0.04 0.00 0.03 -0.05 0.00 -0.03 23 1 0.02 -0.04 0.05 0.06 0.00 0.03 -0.06 0.03 -0.03 24 1 -0.02 -0.04 0.10 0.04 0.01 0.05 -0.06 -0.01 -0.05 25 6 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0.01 0.04 -0.04 62 1 -0.09 0.08 0.01 -0.01 -0.07 -0.09 -0.01 0.01 0.03 63 1 0.03 0.19 -0.02 -0.09 -0.15 -0.04 0.04 0.08 -0.11 64 1 -0.07 0.17 0.00 -0.03 -0.14 -0.12 0.00 0.06 -0.04 65 6 0.02 -0.01 0.06 0.01 -0.02 0.06 -0.05 0.02 -0.10 66 6 0.00 -0.04 -0.03 -0.03 -0.01 -0.10 -0.01 0.00 0.04 67 6 0.00 -0.07 0.08 0.05 -0.04 0.03 -0.09 0.11 -0.07 68 1 0.00 -0.07 0.15 0.05 -0.04 0.04 -0.10 0.12 -0.13 69 1 0.01 -0.06 0.06 0.04 -0.04 -0.01 -0.08 0.11 0.00 70 1 -0.01 -0.12 0.06 0.08 -0.06 0.04 -0.12 0.18 -0.07 71 6 0.05 0.04 0.10 -0.03 0.00 0.04 0.00 -0.06 -0.10 72 1 0.03 0.03 0.07 -0.04 0.01 0.01 0.02 -0.07 -0.02 73 1 0.08 0.03 0.15 -0.03 0.00 0.05 -0.02 -0.05 -0.17 74 1 0.06 0.10 0.08 -0.06 0.02 0.07 0.03 -0.13 -0.13 75 6 0.02 -0.01 -0.02 -0.01 0.04 -0.09 -0.03 0.01 0.03 76 1 0.03 0.02 -0.03 0.01 0.06 -0.11 -0.03 0.00 0.04 77 1 0.03 -0.01 0.02 0.00 0.05 -0.05 -0.03 0.01 0.03 78 1 0.01 -0.01 -0.03 0.00 0.05 -0.10 -0.02 0.01 0.02 79 6 -0.02 -0.06 -0.01 -0.06 -0.07 -0.08 0.00 0.00 0.02 80 1 -0.02 -0.06 0.02 -0.05 -0.07 -0.02 0.00 0.00 0.01 81 1 -0.04 -0.09 -0.02 -0.08 -0.11 -0.09 0.01 0.01 0.03 82 1 -0.02 -0.06 -0.02 -0.06 -0.07 -0.10 -0.01 0.00 0.02 83 6 0.03 -0.01 0.09 0.02 -0.03 0.11 -0.06 0.04 -0.21 84 1 0.00 -0.06 0.06 0.05 -0.05 0.12 -0.09 0.10 -0.21 85 1 0.05 0.05 0.07 -0.01 -0.01 0.14 -0.03 -0.03 -0.24 86 1 0.04 -0.02 0.15 0.02 -0.03 0.12 -0.07 0.05 -0.28 87 6 -0.01 -0.04 -0.07 -0.06 0.00 -0.18 -0.01 0.00 0.04 88 1 -0.01 -0.04 -0.08 -0.07 -0.01 -0.20 0.00 0.00 0.05 89 1 -0.03 -0.06 -0.08 -0.07 -0.05 -0.19 -0.01 0.00 0.04 90 1 0.00 -0.02 -0.09 -0.05 0.04 -0.20 -0.01 -0.01 0.04 7 8 9 A A A Frequencies -- 46.2724 52.7721 65.5551 Red. masses -- 5.0112 5.3368 3.9851 Frc consts -- 0.0063 0.0088 0.0101 IR Inten -- 3.3994 3.9174 6.7917 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 -0.02 -0.06 -0.03 0.00 -0.03 -0.02 -0.01 -0.03 2 17 0.06 0.09 -0.04 0.04 0.06 -0.07 0.03 -0.01 0.13 3 8 0.00 -0.02 -0.06 -0.04 -0.02 -0.06 -0.02 0.00 -0.02 4 8 -0.02 -0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 -0.04 5 7 -0.02 -0.03 -0.04 -0.04 -0.01 -0.03 0.01 0.00 0.02 6 7 -0.02 -0.02 -0.02 -0.03 0.00 0.01 -0.02 0.01 -0.08 7 6 0.00 -0.03 -0.03 -0.03 -0.02 -0.02 -0.02 0.01 -0.01 8 6 0.03 -0.03 0.03 -0.03 -0.02 0.00 -0.02 0.02 0.01 9 6 0.03 -0.05 0.01 -0.01 -0.01 0.07 -0.02 0.03 0.03 10 1 0.05 -0.05 0.06 0.00 -0.01 0.10 -0.02 0.03 0.04 11 6 0.01 -0.06 -0.04 0.00 -0.01 0.12 -0.01 0.03 0.03 12 6 -0.02 -0.06 -0.07 0.00 -0.01 0.09 -0.01 0.03 0.01 13 1 -0.03 -0.07 -0.10 0.00 -0.01 0.12 0.00 0.03 0.01 14 6 -0.02 -0.04 -0.07 -0.02 -0.01 0.02 -0.01 0.02 -0.01 15 6 -0.03 -0.04 -0.06 -0.02 -0.02 0.01 0.00 0.01 0.01 16 1 -0.04 -0.05 -0.07 -0.02 -0.02 0.03 0.02 0.02 0.02 17 6 -0.02 -0.04 0.00 -0.05 -0.01 -0.02 0.05 -0.01 0.04 18 1 -0.01 -0.07 0.00 -0.08 0.00 0.00 0.15 -0.07 0.00 19 6 -0.01 -0.03 0.04 -0.05 -0.01 -0.05 0.05 0.00 0.21 20 1 -0.01 -0.06 0.03 -0.08 -0.02 -0.09 0.16 -0.01 0.33 21 1 -0.01 0.01 0.04 0.00 0.01 -0.07 -0.10 0.01 0.28 22 6 0.00 -0.05 0.10 -0.06 -0.01 0.00 0.09 -0.01 0.13 23 1 0.00 -0.10 0.10 -0.11 -0.03 0.02 0.25 -0.02 0.07 24 1 0.01 -0.04 0.13 -0.05 -0.01 -0.02 0.08 0.00 0.25 25 6 0.00 -0.02 0.11 -0.02 0.00 0.06 -0.05 -0.01 -0.05 26 1 0.01 -0.03 0.15 -0.02 -0.01 0.10 -0.03 0.00 -0.13 27 1 0.01 0.03 0.11 0.03 0.03 0.05 -0.20 -0.03 0.00 28 6 0.00 -0.03 0.06 -0.03 -0.01 0.07 -0.03 0.01 -0.16 29 1 0.00 0.00 0.07 0.00 0.01 0.10 -0.11 0.00 -0.25 30 1 -0.01 -0.07 0.06 -0.06 -0.03 0.09 0.09 0.03 -0.21 31 6 -0.01 -0.01 0.01 -0.02 0.00 0.02 -0.04 0.00 -0.06 32 1 0.00 0.02 0.01 0.01 0.03 0.01 -0.13 -0.04 -0.02 33 6 -0.02 -0.02 0.01 -0.03 -0.01 0.00 -0.02 0.02 -0.07 34 1 -0.01 -0.02 0.03 -0.02 -0.01 0.01 -0.03 0.02 -0.09 35 6 -0.01 -0.02 0.01 -0.03 -0.01 -0.01 -0.02 0.02 -0.03 36 6 -0.01 -0.02 0.07 -0.03 -0.01 -0.02 -0.01 0.02 0.03 37 1 -0.01 -0.02 0.10 -0.03 -0.01 -0.02 -0.02 0.02 0.03 38 6 0.00 -0.02 0.10 -0.04 -0.02 -0.02 0.00 0.02 0.09 39 6 0.00 -0.02 0.06 -0.04 -0.02 0.00 0.00 0.02 0.07 40 1 0.01 -0.01 0.09 -0.04 -0.02 0.00 0.01 0.02 0.11 41 6 0.00 -0.02 0.00 -0.04 -0.01 0.01 0.00 0.01 0.01 42 6 -0.01 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 0.01 -0.02 43 8 -0.02 0.02 -0.06 0.02 0.05 -0.05 -0.03 -0.02 -0.03 44 1 0.00 -0.02 0.14 -0.04 -0.02 -0.03 0.00 0.02 0.14 45 1 0.01 -0.07 -0.05 0.02 0.00 0.18 -0.01 0.04 0.04 46 6 -0.02 0.06 -0.02 0.06 0.05 -0.06 0.02 -0.02 -0.07 47 6 -0.02 0.06 -0.03 0.06 0.08 -0.07 0.02 -0.03 -0.07 48 1 0.00 0.06 -0.01 0.04 0.05 -0.06 0.03 -0.02 -0.07 49 1 -0.01 0.05 -0.02 0.06 0.08 -0.04 0.02 -0.03 -0.08 50 6 -0.05 0.08 -0.05 0.08 0.10 -0.08 0.02 -0.05 -0.05 51 1 -0.07 0.09 -0.07 0.05 0.12 -0.12 -0.01 -0.03 -0.07 52 1 -0.04 0.10 -0.04 0.14 0.13 -0.08 0.08 -0.05 -0.07 53 1 -0.05 0.05 -0.07 0.08 0.07 -0.04 0.02 -0.09 -0.01 54 6 -0.03 0.07 -0.03 0.10 0.02 -0.03 0.03 -0.02 -0.04 55 6 -0.04 0.07 -0.04 0.14 0.03 -0.05 0.04 -0.02 -0.04 56 6 -0.02 0.08 -0.01 0.11 -0.02 0.07 0.03 -0.03 -0.01 57 6 -0.04 0.07 -0.03 0.19 0.00 0.03 0.05 -0.02 0.00 58 1 -0.04 0.06 -0.06 0.14 0.06 -0.12 0.03 -0.02 -0.06 59 6 -0.02 0.09 0.00 0.15 -0.05 0.15 0.04 -0.03 0.02 60 1 -0.01 0.08 0.00 0.08 -0.02 0.08 0.03 -0.03 -0.02 61 6 -0.04 0.08 -0.01 0.19 -0.04 0.13 0.05 -0.03 0.03 62 1 -0.05 0.07 -0.04 0.22 0.01 0.01 0.05 -0.02 0.00 63 1 -0.02 0.09 0.01 0.16 -0.08 0.23 0.05 -0.03 0.05 64 1 -0.04 0.09 -0.01 0.23 -0.06 0.20 0.06 -0.03 0.06 65 6 0.01 -0.02 -0.01 -0.04 -0.02 0.03 0.00 0.02 -0.02 66 6 0.06 -0.02 0.11 -0.04 -0.02 -0.03 -0.03 0.01 0.01 67 6 0.02 -0.03 -0.02 -0.03 -0.04 0.03 0.03 0.03 -0.05 68 1 0.04 -0.04 -0.02 -0.04 -0.03 0.05 0.05 0.03 -0.08 69 1 0.01 -0.05 -0.03 -0.03 -0.02 0.00 0.02 0.02 -0.05 70 1 0.03 -0.03 -0.01 -0.02 -0.06 0.02 0.05 0.07 -0.03 71 6 0.00 -0.02 -0.01 -0.06 0.01 0.04 -0.03 -0.01 -0.05 72 1 0.00 -0.01 -0.02 -0.06 0.02 0.01 -0.04 -0.01 -0.06 73 1 -0.01 -0.01 -0.01 -0.05 0.01 0.05 -0.03 0.00 -0.07 74 1 -0.01 -0.02 -0.01 -0.06 0.03 0.04 -0.06 -0.02 -0.03 75 6 0.05 -0.09 0.10 -0.04 -0.01 -0.03 -0.05 -0.01 0.00 76 1 0.03 -0.13 0.11 -0.04 -0.01 -0.03 -0.06 -0.02 0.01 77 1 0.04 -0.10 0.04 -0.04 -0.01 -0.02 -0.05 -0.01 -0.02 78 1 0.05 -0.09 0.13 -0.04 -0.01 -0.03 -0.06 -0.01 0.00 79 6 0.07 0.09 0.09 -0.04 -0.05 -0.03 -0.02 0.01 -0.01 80 1 0.05 0.09 0.03 -0.04 -0.04 -0.02 -0.01 0.01 -0.02 81 1 0.08 0.14 0.10 -0.04 -0.06 -0.03 0.00 0.02 0.00 82 1 0.09 0.10 0.15 -0.04 -0.04 -0.04 -0.03 0.00 -0.01 83 6 0.02 -0.01 0.01 -0.04 -0.03 0.06 0.01 0.02 -0.01 84 1 0.04 0.00 0.02 -0.04 -0.05 0.06 0.04 0.05 0.01 85 1 0.00 -0.01 0.02 -0.05 -0.01 0.07 -0.01 0.01 0.01 86 1 0.03 -0.01 0.00 -0.05 -0.03 0.09 0.02 0.03 -0.04 87 6 0.11 -0.03 0.21 -0.05 -0.02 -0.05 -0.04 0.02 0.03 88 1 0.13 -0.01 0.29 -0.06 -0.03 -0.09 -0.05 0.01 0.03 89 1 0.10 0.04 0.22 -0.03 -0.04 -0.04 -0.03 0.03 0.04 90 1 0.11 -0.11 0.22 -0.07 0.01 -0.04 -0.05 0.01 0.05 10 11 12 A A A Frequencies -- 66.9513 77.7405 80.2444 Red. masses -- 4.4783 5.9914 4.7516 Frc consts -- 0.0118 0.0213 0.0180 IR Inten -- 7.4682 11.8669 4.8337 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.01 -0.02 -0.01 0.02 -0.04 0.00 -0.01 0.01 2 17 -0.06 0.04 -0.12 0.15 -0.05 0.23 -0.04 0.03 -0.08 3 8 -0.01 0.02 -0.01 -0.02 0.00 -0.07 -0.01 -0.04 -0.02 4 8 0.01 0.01 0.01 -0.01 0.01 -0.07 0.01 -0.01 -0.03 5 7 -0.01 0.01 -0.05 -0.02 0.01 -0.03 0.01 -0.02 0.03 6 7 0.00 0.01 -0.02 0.00 0.01 0.05 0.00 -0.01 -0.01 7 6 -0.01 0.02 -0.01 -0.01 0.00 -0.02 0.00 -0.02 0.04 8 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 0.07 9 6 0.00 0.03 0.04 0.02 0.00 0.07 0.01 0.01 0.14 10 1 0.00 0.03 0.06 0.03 0.01 0.09 0.00 0.01 0.17 11 6 0.00 0.03 0.05 0.02 0.00 0.09 0.03 0.02 0.19 12 6 0.00 0.03 0.01 0.01 0.00 0.06 0.04 0.01 0.16 13 1 0.00 0.03 0.00 0.01 0.00 0.09 0.06 0.03 0.20 14 6 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.02 -0.01 0.09 15 6 -0.01 0.02 -0.05 -0.01 0.00 -0.01 0.02 -0.02 0.06 16 1 -0.01 0.02 -0.05 -0.01 0.00 0.00 0.03 -0.01 0.07 17 6 0.00 0.00 -0.01 -0.04 0.01 -0.02 0.01 -0.01 0.01 18 1 0.00 -0.04 -0.01 -0.12 0.04 0.01 0.03 -0.01 0.00 19 6 0.03 0.03 0.04 -0.05 0.00 -0.14 0.00 -0.02 0.04 20 1 0.00 -0.01 0.01 -0.13 0.00 -0.23 0.02 -0.02 0.06 21 1 0.06 0.12 0.03 0.07 -0.01 -0.19 -0.03 -0.02 0.05 22 6 0.06 -0.02 0.18 -0.08 0.01 -0.07 0.00 -0.01 0.01 23 1 0.04 -0.12 0.19 -0.20 0.02 -0.03 0.03 -0.01 0.00 24 1 0.09 0.02 0.24 -0.07 0.00 -0.16 0.00 -0.02 0.03 25 6 0.09 0.04 0.23 0.02 0.02 0.06 -0.02 -0.02 -0.02 26 1 0.12 -0.01 0.33 0.01 0.00 0.14 -0.02 -0.01 -0.04 27 1 0.10 0.15 0.23 0.14 0.05 0.03 -0.05 -0.03 -0.01 28 6 0.05 -0.01 0.12 0.01 0.00 0.14 -0.01 -0.01 -0.03 29 1 0.05 0.04 0.13 0.07 0.02 0.21 -0.03 -0.01 -0.05 30 1 0.05 -0.11 0.12 -0.08 -0.02 0.17 0.01 0.01 -0.04 31 6 0.02 0.03 0.01 0.02 0.02 0.05 -0.01 -0.01 -0.01 32 1 0.04 0.08 0.01 0.07 0.04 0.02 -0.03 -0.02 0.00 33 6 0.00 0.01 -0.01 0.00 0.00 0.04 -0.01 0.00 -0.02 34 1 0.00 0.01 -0.01 0.01 0.00 0.07 -0.01 0.00 -0.03 35 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 36 6 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 37 1 0.00 0.02 -0.01 0.00 0.00 0.01 -0.01 0.02 -0.01 38 6 0.01 0.02 0.01 -0.01 0.01 -0.04 0.01 0.02 0.00 39 6 0.01 0.02 0.02 -0.01 0.01 -0.04 0.02 0.02 0.01 40 1 0.01 0.02 0.02 -0.01 0.01 -0.05 0.03 0.02 0.02 41 6 0.01 0.01 0.01 -0.01 0.00 -0.03 0.02 0.00 -0.01 42 6 0.01 0.01 0.01 -0.01 0.00 -0.04 0.01 0.00 -0.02 43 8 0.02 -0.04 -0.02 0.03 0.05 -0.05 0.00 0.01 0.01 44 1 0.01 0.02 0.02 -0.01 0.01 -0.05 0.01 0.03 0.01 45 1 0.01 0.04 0.07 0.03 0.00 0.15 0.04 0.04 0.26 46 6 0.01 -0.08 -0.07 -0.01 -0.01 -0.08 0.01 0.05 0.04 47 6 0.00 -0.12 -0.06 -0.02 -0.03 -0.08 0.01 0.06 0.04 48 1 0.02 -0.06 -0.11 -0.02 0.00 -0.12 0.00 0.04 0.05 49 1 0.00 -0.12 -0.11 -0.03 -0.03 -0.13 0.02 0.05 0.06 50 6 0.00 -0.20 -0.01 -0.02 -0.11 -0.02 -0.01 0.07 0.03 51 1 0.02 -0.20 0.06 0.04 -0.14 0.07 0.03 0.05 0.05 52 1 -0.02 -0.26 -0.04 -0.10 -0.19 -0.05 -0.06 0.07 0.04 53 1 0.00 -0.19 -0.01 -0.01 -0.05 -0.05 0.00 0.11 -0.01 54 6 -0.01 -0.06 -0.03 -0.02 -0.01 -0.04 0.00 0.04 -0.01 55 6 -0.03 -0.07 0.05 -0.01 -0.01 0.06 0.04 0.05 0.05 56 6 0.00 -0.03 -0.05 -0.03 0.01 -0.14 -0.03 0.02 -0.16 57 6 -0.04 -0.04 0.09 -0.01 0.00 0.09 0.04 0.03 -0.01 58 1 -0.03 -0.09 0.07 0.00 -0.01 0.13 0.06 0.07 0.15 59 6 -0.02 -0.01 -0.01 -0.04 0.01 -0.12 -0.03 0.00 -0.25 60 1 0.01 -0.03 -0.11 -0.04 0.01 -0.23 -0.06 0.01 -0.22 61 6 -0.04 -0.01 0.06 -0.03 0.01 0.00 0.01 0.00 -0.17 62 1 -0.06 -0.04 0.15 -0.01 0.01 0.18 0.06 0.04 0.04 63 1 -0.02 0.02 -0.03 -0.05 0.02 -0.19 -0.06 -0.02 -0.38 64 1 -0.05 0.00 0.10 -0.03 0.02 0.02 0.00 -0.01 -0.24 65 6 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 66 6 -0.02 0.02 -0.02 0.00 0.01 -0.02 -0.04 -0.04 0.02 67 6 0.02 0.02 -0.01 0.03 -0.04 -0.02 0.07 -0.02 -0.03 68 1 0.03 0.02 -0.02 0.03 -0.04 0.01 0.10 -0.02 -0.05 69 1 0.02 0.02 -0.01 0.02 -0.04 -0.05 0.05 -0.04 -0.04 70 1 0.03 0.03 0.00 0.04 -0.07 -0.02 0.07 0.01 -0.02 71 6 0.00 0.00 -0.01 -0.03 0.04 0.00 0.01 -0.01 -0.03 72 1 -0.01 0.00 -0.02 -0.04 0.04 -0.05 -0.02 -0.03 -0.07 73 1 0.01 0.00 -0.02 -0.01 0.03 0.03 0.04 -0.02 -0.03 74 1 -0.01 0.00 0.00 -0.05 0.08 0.02 -0.02 0.02 -0.01 75 6 -0.03 0.04 -0.03 -0.03 0.00 -0.03 -0.10 -0.05 -0.01 76 1 -0.03 0.04 -0.02 -0.05 -0.02 -0.01 -0.13 -0.03 0.02 77 1 -0.03 0.04 -0.03 -0.04 0.00 -0.05 -0.08 -0.06 -0.03 78 1 -0.03 0.04 -0.04 -0.03 0.00 -0.03 -0.13 -0.07 -0.04 79 6 -0.01 0.00 -0.03 0.02 0.01 -0.04 0.01 -0.07 -0.03 80 1 0.00 0.00 -0.03 0.01 0.02 -0.05 0.02 -0.08 -0.05 81 1 0.00 -0.01 -0.03 0.04 0.01 -0.03 0.06 -0.07 -0.01 82 1 -0.01 0.00 -0.05 0.02 0.02 -0.04 -0.01 -0.08 -0.07 83 6 0.02 0.02 0.00 0.01 -0.01 0.06 0.06 0.01 0.02 84 1 0.03 0.02 0.01 0.03 -0.05 0.06 0.08 0.01 0.03 85 1 0.01 0.01 0.01 -0.01 0.03 0.08 0.04 0.03 0.04 86 1 0.02 0.02 0.00 0.01 -0.02 0.10 0.08 0.01 0.02 87 6 -0.03 0.03 -0.04 0.00 0.00 0.01 -0.07 -0.02 0.05 88 1 -0.04 0.02 -0.07 0.00 0.01 -0.01 -0.10 -0.04 0.01 89 1 -0.01 0.01 -0.03 0.03 0.00 0.02 -0.02 -0.02 0.07 90 1 -0.04 0.05 -0.03 -0.02 0.00 0.03 -0.11 0.00 0.09 13 14 15 A A A Frequencies -- 85.0027 93.0999 100.4309 Red. masses -- 4.3275 4.1668 4.2332 Frc consts -- 0.0184 0.0213 0.0252 IR Inten -- 1.2705 0.3620 3.5970 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 -0.02 0.00 -0.03 -0.01 0.04 0.00 0.00 0.02 2 17 0.02 0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.04 3 8 -0.03 -0.06 -0.08 -0.02 0.05 0.11 -0.02 -0.01 -0.01 4 8 0.05 0.01 0.04 -0.03 -0.06 -0.10 0.00 -0.02 -0.05 5 7 0.02 -0.02 -0.02 -0.04 0.02 0.03 0.00 0.00 0.03 6 7 0.02 -0.01 0.02 -0.04 -0.02 0.02 0.01 -0.01 0.04 7 6 -0.03 -0.03 -0.05 -0.03 0.05 0.07 -0.02 0.00 -0.02 8 6 -0.08 -0.01 -0.01 -0.01 0.04 0.04 -0.03 0.00 -0.05 9 6 -0.08 0.04 0.00 -0.02 0.02 0.01 -0.05 0.00 -0.12 10 1 -0.11 0.06 0.03 -0.01 0.01 -0.01 -0.06 0.00 -0.16 11 6 -0.06 0.07 -0.02 -0.04 0.01 -0.01 -0.06 0.00 -0.16 12 6 -0.02 0.05 -0.04 -0.05 0.02 0.00 -0.04 0.00 -0.10 13 1 0.01 0.07 -0.05 -0.07 0.01 -0.03 -0.04 0.00 -0.12 14 6 -0.01 0.00 -0.05 -0.04 0.03 0.03 -0.02 0.00 -0.03 15 6 0.01 -0.01 -0.05 -0.04 0.03 0.03 -0.01 0.00 0.00 16 1 0.01 -0.01 -0.07 -0.04 0.04 0.02 -0.01 0.00 0.00 17 6 0.01 -0.02 -0.02 -0.03 0.02 0.01 0.01 -0.01 0.04 18 1 -0.02 -0.01 -0.01 -0.05 0.03 0.02 0.01 -0.01 0.03 19 6 0.00 -0.02 -0.05 -0.02 0.03 -0.03 0.00 -0.01 0.04 20 1 -0.03 -0.03 -0.08 -0.04 0.05 -0.06 0.03 0.00 0.07 21 1 0.04 -0.03 -0.07 0.01 0.02 -0.05 -0.03 -0.04 0.06 22 6 -0.02 -0.02 -0.03 -0.01 0.02 -0.03 0.00 0.00 -0.01 23 1 -0.06 -0.02 -0.01 -0.04 0.03 -0.02 0.02 0.04 -0.02 24 1 -0.02 -0.02 -0.05 0.01 0.03 -0.07 -0.01 -0.01 -0.02 25 6 0.02 -0.01 0.02 0.03 0.00 0.01 -0.03 -0.02 -0.05 26 1 0.01 -0.01 0.04 0.04 -0.01 0.03 -0.04 0.00 -0.10 27 1 0.05 0.00 0.00 0.07 0.00 0.00 -0.05 -0.07 -0.05 28 6 0.01 -0.01 0.04 0.01 -0.02 0.04 -0.01 0.00 -0.02 29 1 0.04 0.00 0.06 0.03 -0.04 0.06 -0.02 -0.02 -0.03 30 1 -0.01 -0.02 0.05 -0.02 -0.03 0.05 -0.01 0.04 -0.02 31 6 0.02 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.03 32 1 0.05 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 0.03 33 6 0.02 0.01 0.03 -0.04 -0.04 -0.01 0.00 -0.01 0.03 34 1 0.01 0.02 0.04 -0.03 -0.04 -0.01 0.01 -0.01 0.03 35 6 0.04 0.03 0.02 -0.04 -0.04 -0.03 0.00 -0.01 0.01 36 6 0.03 0.06 -0.01 -0.05 0.00 -0.02 0.00 0.00 0.00 37 1 0.01 0.06 -0.01 -0.08 0.00 0.00 -0.01 0.00 0.02 38 6 0.04 0.07 -0.05 -0.02 0.02 -0.01 0.00 0.00 -0.03 39 6 0.05 0.07 -0.05 0.01 0.01 -0.02 0.01 0.00 -0.04 40 1 0.06 0.08 -0.07 0.03 0.03 0.00 0.01 0.01 -0.05 41 6 0.06 0.04 -0.01 0.01 -0.02 -0.03 0.01 -0.01 -0.03 42 6 0.05 0.02 0.02 -0.03 -0.05 -0.05 0.00 -0.01 -0.02 43 8 0.03 -0.01 -0.01 -0.03 -0.04 0.05 0.03 0.05 0.01 44 1 0.03 0.09 -0.08 -0.03 0.05 0.00 0.00 0.01 -0.04 45 1 -0.06 0.10 -0.02 -0.04 0.00 -0.03 -0.08 -0.01 -0.23 46 6 -0.01 -0.02 0.03 0.02 -0.01 -0.01 -0.01 0.05 0.02 47 6 -0.01 0.00 0.02 0.02 0.00 0.00 -0.02 0.02 0.01 48 1 -0.01 -0.03 0.05 0.03 -0.02 0.02 -0.02 0.07 -0.03 49 1 -0.02 0.01 0.04 0.03 -0.01 0.03 -0.01 0.02 -0.05 50 6 0.00 0.03 0.00 0.06 0.00 0.00 -0.06 -0.04 0.05 51 1 0.01 0.02 -0.02 -0.02 0.05 -0.08 -0.03 -0.05 0.14 52 1 -0.03 0.05 0.02 0.21 0.05 -0.02 -0.12 -0.10 0.03 53 1 0.00 0.06 -0.02 0.05 -0.08 0.10 -0.06 -0.02 0.01 54 6 -0.01 -0.02 0.02 0.01 -0.01 -0.02 0.01 0.04 0.06 55 6 -0.03 -0.03 -0.05 -0.01 -0.02 -0.08 0.08 0.06 0.20 56 6 0.01 -0.01 0.09 0.03 0.00 0.05 -0.02 0.01 -0.06 57 6 -0.04 -0.02 -0.05 -0.02 -0.01 -0.08 0.12 0.03 0.24 58 1 -0.04 -0.04 -0.10 -0.02 -0.03 -0.12 0.11 0.10 0.29 59 6 0.00 0.00 0.10 0.02 0.01 0.05 0.01 -0.03 -0.04 60 1 0.03 -0.01 0.15 0.05 0.00 0.10 -0.08 0.00 -0.18 61 6 -0.03 -0.01 0.02 0.00 0.01 -0.01 0.09 -0.01 0.12 62 1 -0.06 -0.03 -0.11 -0.04 -0.01 -0.13 0.17 0.05 0.36 63 1 0.02 0.01 0.16 0.04 0.02 0.11 -0.02 -0.06 -0.14 64 1 -0.03 0.00 0.02 -0.01 0.01 -0.01 0.11 -0.04 0.15 65 6 0.08 0.04 -0.01 0.09 -0.05 -0.04 0.03 -0.01 -0.03 66 6 -0.12 -0.05 0.03 0.01 0.07 0.01 -0.03 0.00 0.00 67 6 0.07 0.04 0.00 0.18 -0.10 -0.11 0.08 -0.04 -0.06 68 1 0.10 0.03 -0.03 0.25 -0.13 -0.14 0.10 -0.04 -0.08 69 1 0.05 0.00 0.03 0.13 -0.16 -0.16 0.06 -0.05 -0.10 70 1 0.04 0.08 0.00 0.23 -0.06 -0.08 0.11 -0.03 -0.05 71 6 0.09 0.01 -0.02 0.01 -0.06 -0.09 -0.03 -0.01 -0.05 72 1 0.05 -0.04 -0.03 -0.04 -0.10 -0.18 -0.04 -0.02 -0.10 73 1 0.15 -0.01 -0.02 0.07 -0.08 -0.11 -0.01 -0.01 -0.05 74 1 0.08 0.05 -0.01 -0.07 -0.02 -0.03 -0.06 0.01 -0.02 75 6 -0.15 -0.14 0.02 -0.04 0.11 -0.02 -0.01 -0.04 0.01 76 1 -0.17 -0.12 0.03 -0.07 0.09 0.01 0.01 -0.09 0.00 77 1 -0.10 -0.17 -0.01 -0.07 0.12 -0.04 -0.03 -0.03 -0.02 78 1 -0.20 -0.18 0.04 -0.01 0.13 -0.05 0.02 -0.03 0.05 79 6 -0.09 -0.04 -0.01 0.05 0.07 -0.03 -0.04 0.03 0.01 80 1 -0.05 -0.06 -0.08 0.04 0.07 -0.03 -0.03 0.02 -0.02 81 1 -0.05 0.03 0.01 0.08 0.06 -0.01 -0.05 0.07 0.01 82 1 -0.12 -0.07 0.00 0.04 0.07 -0.05 -0.04 0.02 0.05 83 6 0.10 0.06 -0.04 0.16 0.00 0.07 0.05 -0.01 0.05 84 1 0.08 0.08 -0.04 0.21 -0.02 0.10 0.08 -0.03 0.06 85 1 0.11 0.07 -0.05 0.10 0.06 0.12 0.02 0.03 0.07 86 1 0.12 0.06 -0.04 0.21 -0.03 0.08 0.07 -0.02 0.06 87 6 -0.17 -0.01 0.13 0.04 0.05 0.01 -0.02 0.00 0.03 88 1 -0.21 -0.05 0.17 0.06 0.07 -0.01 -0.02 0.00 0.08 89 1 -0.17 0.07 0.14 0.07 0.03 0.02 -0.05 0.04 0.02 90 1 -0.19 -0.03 0.15 0.03 0.04 0.03 0.00 -0.04 0.01 16 17 18 A A A Frequencies -- 103.8018 113.7337 121.7670 Red. masses -- 3.2529 3.7100 3.6968 Frc consts -- 0.0207 0.0283 0.0323 IR Inten -- 0.3644 5.5440 1.4900 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 -0.02 -0.02 0.00 0.02 0.00 -0.01 -0.01 0.00 2 17 0.01 -0.01 0.02 -0.01 0.02 -0.05 0.01 0.00 0.01 3 8 -0.02 0.02 0.03 -0.02 0.00 -0.07 -0.03 0.01 -0.01 4 8 -0.01 -0.04 -0.01 -0.01 0.00 -0.08 0.01 -0.01 0.17 5 7 -0.02 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.01 -0.04 6 7 -0.02 -0.02 -0.01 0.02 0.00 0.09 0.00 -0.01 0.00 7 6 -0.02 0.02 0.01 -0.01 0.00 -0.03 -0.03 0.01 -0.02 8 6 -0.02 0.02 0.01 0.00 0.00 -0.03 0.00 0.01 0.01 9 6 -0.01 0.02 0.02 0.00 0.00 -0.01 0.01 -0.01 0.05 10 1 -0.01 0.02 0.02 0.01 0.00 -0.01 0.04 -0.01 0.10 11 6 -0.02 0.01 0.02 0.01 0.00 0.02 0.00 -0.02 0.02 12 6 -0.03 0.02 0.00 0.01 0.00 0.03 -0.04 -0.02 -0.06 13 1 -0.03 0.01 0.00 0.01 0.00 0.06 -0.06 -0.03 -0.09 14 6 -0.03 0.02 0.00 0.00 0.00 0.01 -0.04 0.00 -0.07 15 6 -0.02 0.01 -0.02 0.01 0.01 0.04 -0.05 0.00 -0.09 16 1 -0.02 0.02 -0.02 0.02 0.00 0.07 -0.06 0.01 -0.14 17 6 -0.01 -0.01 -0.01 0.02 0.00 0.08 0.00 -0.02 -0.02 18 1 0.00 -0.02 -0.02 0.04 -0.02 0.07 0.00 -0.04 -0.02 19 6 0.01 0.01 0.00 0.02 0.00 0.11 0.01 0.00 0.02 20 1 0.01 0.02 0.01 0.07 0.02 0.17 0.03 0.00 0.04 21 1 0.00 0.03 0.00 -0.06 -0.05 0.14 -0.02 0.02 0.03 22 6 0.04 0.00 0.01 0.02 0.02 0.00 0.04 -0.01 0.01 23 1 0.05 -0.02 0.01 0.08 0.08 -0.02 0.08 -0.03 0.00 24 1 0.05 0.01 0.03 0.00 0.00 0.00 0.04 0.00 0.05 25 6 0.03 -0.01 0.00 -0.04 -0.02 -0.08 0.01 -0.02 -0.02 26 1 0.05 -0.02 0.00 -0.06 0.02 -0.18 0.02 -0.02 -0.04 27 1 0.02 0.00 0.01 -0.09 -0.12 -0.07 -0.02 -0.02 -0.01 28 6 0.01 -0.03 -0.02 -0.01 0.01 -0.03 0.01 -0.02 -0.04 29 1 0.01 -0.04 -0.02 -0.02 -0.02 -0.05 -0.01 -0.03 -0.06 30 1 0.02 -0.04 -0.02 0.00 0.09 -0.03 0.02 -0.01 -0.05 31 6 -0.01 -0.02 -0.01 0.01 -0.01 0.06 0.00 -0.02 -0.02 32 1 -0.01 -0.01 -0.01 -0.01 -0.06 0.07 0.00 -0.03 -0.02 33 6 -0.02 -0.03 0.03 0.02 -0.01 0.17 0.00 -0.01 0.01 34 1 -0.02 -0.03 0.06 0.03 -0.01 0.26 0.00 -0.01 -0.01 35 6 -0.02 -0.02 0.03 0.01 -0.01 0.12 0.00 -0.02 0.03 36 6 -0.03 0.00 0.06 0.01 -0.02 0.12 -0.01 -0.01 -0.04 37 1 -0.04 0.01 0.11 0.03 -0.03 0.23 -0.02 0.00 -0.10 38 6 -0.01 0.02 0.03 -0.01 -0.01 -0.04 -0.01 -0.01 -0.06 39 6 0.01 0.03 -0.02 -0.02 0.01 -0.13 0.00 -0.01 0.00 40 1 0.02 0.04 -0.04 -0.03 0.01 -0.22 -0.01 -0.01 -0.03 41 6 0.01 0.00 -0.04 -0.01 0.00 -0.09 0.00 -0.02 0.07 42 6 -0.01 -0.03 -0.01 -0.01 0.00 -0.02 0.00 -0.02 0.10 43 8 -0.03 -0.01 -0.02 0.03 0.07 -0.02 0.01 -0.01 -0.01 44 1 -0.01 0.04 0.05 -0.01 -0.01 -0.07 -0.01 0.00 -0.12 45 1 -0.01 0.01 0.03 0.01 0.00 0.04 0.01 -0.03 0.05 46 6 -0.02 0.03 -0.02 0.01 -0.04 -0.03 -0.03 0.02 0.01 47 6 -0.02 0.02 -0.01 0.00 -0.03 -0.05 0.00 0.03 0.04 48 1 -0.02 0.03 -0.02 0.01 -0.04 -0.03 -0.05 0.02 0.00 49 1 0.00 0.01 -0.01 -0.03 -0.01 -0.08 -0.01 0.04 0.07 50 6 -0.04 0.03 -0.03 0.04 -0.07 -0.01 0.01 0.08 0.01 51 1 -0.08 0.06 -0.05 0.12 -0.11 0.04 0.10 0.02 0.03 52 1 0.00 0.06 -0.02 -0.03 -0.13 -0.03 -0.11 0.06 0.04 53 1 -0.05 -0.01 -0.02 0.06 0.02 -0.03 0.02 0.19 -0.07 54 6 -0.01 0.03 -0.02 0.01 -0.04 -0.01 -0.02 0.01 -0.02 55 6 0.02 0.03 0.02 -0.03 -0.04 -0.04 0.00 0.02 0.01 56 6 -0.02 0.00 -0.04 0.02 -0.01 0.02 -0.03 0.00 -0.03 57 6 0.04 0.02 0.04 -0.05 -0.02 -0.05 0.01 0.01 0.05 58 1 0.02 0.05 0.03 -0.04 -0.07 -0.06 0.00 0.03 0.02 59 6 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.02 -0.01 0.00 60 1 -0.05 0.00 -0.07 0.05 -0.01 0.05 -0.05 -0.01 -0.06 61 6 0.03 -0.01 0.03 -0.04 0.00 -0.02 0.01 -0.01 0.05 62 1 0.06 0.02 0.07 -0.08 -0.03 -0.08 0.03 0.01 0.08 63 1 -0.01 -0.03 -0.04 0.01 0.03 0.05 -0.02 -0.03 -0.01 64 1 0.05 -0.02 0.05 -0.05 0.02 -0.03 0.02 -0.02 0.09 65 6 0.07 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.05 66 6 -0.01 0.02 0.00 0.01 0.01 -0.03 0.03 0.04 -0.05 67 6 -0.06 -0.10 0.11 -0.05 -0.11 0.04 0.00 0.03 0.05 68 1 -0.02 -0.12 0.18 -0.07 -0.11 0.16 0.00 0.03 0.02 69 1 -0.07 -0.13 0.17 -0.03 -0.08 0.00 0.00 0.02 0.09 70 1 -0.17 -0.11 0.04 -0.08 -0.22 -0.01 -0.01 0.06 0.06 71 6 0.24 -0.04 0.08 0.03 0.09 0.05 0.01 -0.07 0.02 72 1 0.22 -0.08 0.16 0.00 0.07 0.00 -0.01 -0.09 0.01 73 1 0.30 -0.06 0.15 0.09 0.06 0.17 0.05 -0.08 0.00 74 1 0.33 0.03 0.00 0.04 0.22 0.04 0.00 -0.06 0.04 75 6 0.06 0.06 0.03 -0.05 -0.02 -0.05 -0.13 0.05 -0.13 76 1 0.09 0.13 -0.01 -0.07 -0.05 -0.02 -0.21 0.01 -0.04 77 1 0.10 0.05 0.11 -0.07 -0.01 -0.09 -0.18 0.07 -0.20 78 1 0.03 0.04 0.03 -0.04 -0.01 -0.05 -0.11 0.08 -0.20 79 6 -0.04 -0.01 0.03 0.04 0.06 -0.07 0.15 0.08 -0.17 80 1 -0.03 -0.01 0.05 0.03 0.06 -0.11 0.11 0.09 -0.23 81 1 -0.06 -0.02 0.02 0.08 0.08 -0.05 0.25 0.07 -0.12 82 1 -0.04 -0.01 0.03 0.05 0.06 -0.07 0.15 0.10 -0.24 83 6 0.09 0.04 -0.15 -0.01 -0.02 0.04 0.01 0.00 0.00 84 1 -0.01 0.10 -0.19 -0.04 -0.09 0.00 0.00 0.02 0.00 85 1 0.17 0.04 -0.22 0.01 0.05 0.02 0.03 -0.02 -0.01 86 1 0.13 0.03 -0.15 -0.01 -0.03 0.13 0.02 0.00 -0.02 87 6 -0.02 0.02 -0.08 0.03 0.01 0.05 0.10 0.02 0.06 88 1 -0.03 0.02 -0.10 0.04 0.01 0.06 0.12 0.04 0.01 89 1 -0.05 -0.02 -0.09 0.07 0.04 0.07 0.20 0.03 0.11 90 1 0.00 0.07 -0.10 0.01 -0.04 0.08 0.03 -0.04 0.14 19 20 21 A A A Frequencies -- 127.0217 131.2413 139.1123 Red. masses -- 2.9380 3.3365 2.2856 Frc consts -- 0.0279 0.0339 0.0261 IR Inten -- 0.1833 1.2280 0.6382 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.00 0.01 0.01 0.02 0.03 0.01 -0.01 0.02 2 17 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 3 8 0.00 0.00 0.01 0.02 -0.01 0.01 0.04 0.00 0.07 4 8 0.01 0.00 0.00 -0.01 0.00 -0.11 0.01 0.02 -0.06 5 7 0.01 -0.01 -0.01 0.02 0.01 0.04 0.01 0.00 -0.01 6 7 0.01 -0.01 0.02 0.00 0.03 -0.02 0.00 0.00 -0.02 7 6 0.00 0.00 -0.01 0.02 -0.01 0.01 0.03 -0.01 0.04 8 6 0.01 0.00 0.03 0.01 0.00 0.00 0.03 0.00 0.06 9 6 0.02 0.00 0.09 0.00 0.00 -0.03 0.03 0.00 0.06 10 1 0.04 0.01 0.15 -0.01 0.00 -0.05 0.03 0.01 0.09 11 6 0.01 0.00 0.05 0.00 0.00 -0.05 0.01 0.00 -0.03 12 6 -0.01 -0.01 -0.05 0.02 0.00 -0.03 0.00 -0.01 -0.10 13 1 -0.02 -0.01 -0.09 0.02 0.01 -0.04 -0.02 -0.01 -0.18 14 6 -0.02 -0.01 -0.07 0.02 0.00 0.01 0.01 -0.01 -0.05 15 6 -0.03 -0.01 -0.09 0.02 0.00 0.02 -0.01 0.00 -0.07 16 1 -0.05 0.00 -0.14 0.01 -0.01 0.01 -0.04 -0.01 -0.12 17 6 0.01 -0.01 0.01 0.00 0.02 0.02 0.00 0.00 -0.02 18 1 0.02 -0.04 0.01 0.00 0.05 0.02 0.00 0.00 -0.02 19 6 0.01 -0.01 0.04 -0.02 0.00 -0.01 0.01 0.00 -0.02 20 1 0.04 -0.01 0.08 -0.03 -0.01 -0.02 0.00 0.00 -0.02 21 1 -0.03 -0.03 0.06 -0.01 -0.03 -0.01 0.01 0.01 -0.02 22 6 0.02 -0.01 0.00 -0.06 0.02 -0.02 0.01 0.00 0.00 23 1 0.05 0.01 -0.01 -0.10 0.05 -0.01 0.00 -0.01 0.00 24 1 0.01 -0.01 0.01 -0.08 0.00 -0.06 0.01 0.00 0.00 25 6 -0.01 -0.02 -0.04 -0.04 0.03 0.01 0.01 0.00 0.01 26 1 -0.02 0.00 -0.08 -0.05 0.03 0.03 0.02 0.00 0.02 27 1 -0.04 -0.06 -0.03 -0.01 0.02 0.00 0.02 0.02 0.00 28 6 0.00 0.00 -0.02 -0.02 0.04 0.04 0.01 0.00 0.00 29 1 0.00 -0.02 -0.03 -0.01 0.06 0.05 0.01 0.00 0.00 30 1 0.01 0.03 -0.02 -0.04 0.04 0.04 0.01 -0.01 0.00 31 6 0.01 -0.01 0.01 0.00 0.03 0.01 0.01 0.00 -0.01 32 1 0.01 -0.02 0.01 -0.01 0.05 0.02 0.01 0.01 -0.01 33 6 0.02 0.00 0.05 0.00 0.02 -0.12 0.01 0.01 0.02 34 1 0.01 0.00 0.08 0.01 0.01 -0.18 0.00 0.01 0.05 35 6 0.02 0.00 0.04 -0.01 0.00 -0.12 0.01 0.02 0.02 36 6 0.01 0.00 0.01 0.00 -0.02 -0.03 0.02 0.01 0.06 37 1 0.02 0.00 0.03 0.01 -0.02 -0.05 0.03 0.00 0.12 38 6 0.01 0.00 -0.04 0.01 -0.03 0.12 0.01 0.01 0.02 39 6 0.01 0.01 -0.05 0.01 -0.03 0.11 0.00 0.01 -0.04 40 1 0.00 0.01 -0.09 0.02 -0.05 0.22 0.00 0.01 -0.06 41 6 0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.02 -0.05 42 6 0.01 0.00 0.01 -0.01 0.00 -0.09 0.01 0.02 -0.03 43 8 -0.01 0.01 0.01 -0.01 0.02 0.05 -0.05 -0.05 0.04 44 1 0.01 0.01 -0.08 0.02 -0.05 0.22 0.01 0.00 0.05 45 1 0.02 0.00 0.10 -0.01 0.01 -0.08 0.00 0.00 -0.05 46 6 -0.05 -0.01 -0.06 -0.01 -0.02 -0.03 -0.01 0.02 -0.01 47 6 0.01 0.04 0.03 0.02 0.03 0.02 0.00 -0.01 0.02 48 1 -0.09 -0.02 -0.06 -0.04 -0.03 -0.03 -0.01 0.02 -0.01 49 1 -0.04 0.07 0.09 -0.02 0.06 0.06 0.04 -0.04 0.05 50 6 0.13 0.10 0.01 0.16 0.03 0.05 -0.02 0.00 0.01 51 1 0.39 -0.06 0.07 0.40 -0.12 0.13 -0.36 0.20 -0.19 52 1 -0.10 0.01 0.03 -0.05 -0.09 0.04 0.38 0.17 -0.02 53 1 0.19 0.38 -0.08 0.21 0.30 -0.01 -0.09 -0.36 0.23 54 6 -0.06 -0.02 -0.10 -0.01 -0.03 -0.04 -0.02 0.02 -0.03 55 6 -0.06 -0.02 -0.06 -0.03 -0.03 -0.01 0.00 0.03 -0.01 56 6 -0.05 -0.01 -0.09 -0.01 -0.01 -0.04 -0.03 0.00 -0.03 57 6 -0.05 0.00 0.05 -0.03 -0.01 0.05 0.03 0.01 0.02 58 1 -0.07 -0.02 -0.09 -0.03 -0.04 -0.02 0.01 0.04 -0.03 59 6 -0.04 0.00 0.02 -0.01 0.01 0.02 0.00 -0.01 0.00 60 1 -0.05 0.00 -0.13 0.00 0.00 -0.07 -0.05 0.00 -0.05 61 6 -0.04 0.00 0.11 -0.02 0.01 0.08 0.02 -0.01 0.03 62 1 -0.04 0.00 0.10 -0.04 -0.01 0.09 0.04 0.02 0.03 63 1 -0.03 0.02 0.05 -0.01 0.03 0.03 -0.01 -0.03 0.00 64 1 -0.02 0.01 0.22 -0.02 0.02 0.14 0.04 -0.02 0.06 65 6 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.03 0.03 -0.01 66 6 0.00 -0.01 0.03 -0.01 -0.02 -0.01 0.00 -0.03 0.02 67 6 0.05 0.02 -0.05 -0.07 -0.06 0.05 -0.04 -0.01 0.00 68 1 0.04 0.02 -0.07 -0.05 -0.07 0.10 -0.06 -0.01 0.06 69 1 0.05 0.02 -0.08 -0.07 -0.07 0.08 -0.02 0.01 -0.02 70 1 0.09 0.02 -0.03 -0.12 -0.08 0.02 -0.04 -0.08 -0.02 71 6 -0.04 0.01 -0.04 0.07 -0.01 0.04 -0.02 0.09 0.01 72 1 -0.03 0.03 -0.04 0.06 -0.02 0.05 -0.03 0.09 -0.03 73 1 -0.07 0.02 -0.06 0.10 -0.02 0.08 0.00 0.08 0.08 74 1 -0.05 -0.03 -0.02 0.10 0.04 0.01 -0.03 0.16 0.01 75 6 0.08 0.03 0.06 -0.08 -0.04 -0.04 -0.07 0.00 -0.02 76 1 0.11 0.08 0.02 -0.11 -0.05 -0.01 -0.12 0.04 0.02 77 1 0.11 0.02 0.12 -0.08 -0.05 -0.07 -0.07 0.00 -0.02 78 1 0.05 0.02 0.06 -0.08 -0.05 -0.06 -0.10 -0.01 -0.08 79 6 -0.05 -0.06 0.09 0.05 -0.02 -0.07 0.06 -0.10 -0.04 80 1 -0.05 -0.06 0.15 0.05 -0.03 -0.10 0.06 -0.10 -0.01 81 1 -0.10 -0.10 0.06 0.10 -0.01 -0.04 0.11 -0.15 -0.02 82 1 -0.05 -0.06 0.08 0.03 -0.03 -0.10 0.04 -0.10 -0.13 83 6 0.01 -0.01 0.04 0.00 -0.01 -0.07 -0.04 0.00 0.03 84 1 0.03 -0.04 0.04 -0.02 0.05 -0.07 -0.03 -0.05 0.02 85 1 -0.01 0.02 0.05 0.01 -0.05 -0.09 -0.04 0.02 0.03 86 1 0.01 -0.01 0.06 -0.01 0.00 -0.11 -0.05 0.00 0.07 87 6 -0.03 0.00 -0.08 -0.02 -0.01 0.05 -0.03 -0.01 0.01 88 1 -0.04 -0.01 -0.12 -0.03 -0.02 0.06 -0.06 -0.03 -0.04 89 1 -0.05 -0.07 -0.10 0.01 0.03 0.07 0.01 -0.03 0.03 90 1 -0.02 0.07 -0.11 -0.04 -0.03 0.08 -0.07 0.03 0.04 22 23 24 A A A Frequencies -- 144.8687 153.3595 170.3530 Red. masses -- 4.1688 1.9397 4.2871 Frc consts -- 0.0515 0.0269 0.0733 IR Inten -- 0.8439 2.1186 0.9732 Atom AN X Y Z X Y Z X Y Z 1 25 -0.04 -0.02 -0.01 0.01 0.02 0.01 -0.04 0.05 0.02 2 17 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 3 8 0.01 -0.03 0.02 -0.02 -0.01 -0.06 -0.01 -0.02 -0.05 4 8 -0.01 0.02 0.05 0.01 0.00 0.02 -0.05 0.01 -0.01 5 7 -0.01 0.01 0.04 0.02 0.01 0.03 -0.03 0.05 0.03 6 7 -0.03 -0.03 -0.03 0.02 0.01 0.04 -0.02 0.01 0.07 7 6 0.01 -0.03 0.03 -0.01 0.00 -0.05 0.00 -0.03 -0.03 8 6 -0.01 -0.04 -0.05 -0.01 0.00 -0.04 0.04 -0.05 0.03 9 6 -0.03 -0.04 -0.14 0.00 0.00 0.00 0.05 -0.06 0.08 10 1 -0.05 -0.05 -0.24 0.00 0.01 0.02 0.08 -0.05 0.16 11 6 0.00 -0.04 -0.05 0.01 0.01 0.04 0.02 -0.07 0.01 12 6 0.04 -0.02 0.11 0.01 0.01 0.03 -0.02 -0.07 -0.08 13 1 0.05 -0.02 0.20 0.02 0.01 0.06 -0.05 -0.09 -0.14 14 6 0.04 -0.01 0.12 0.00 0.00 -0.02 -0.02 -0.03 -0.07 15 6 0.05 0.00 0.16 0.01 0.00 0.01 -0.05 0.00 -0.04 16 1 0.09 -0.01 0.26 0.01 0.00 0.02 -0.09 -0.02 -0.07 17 6 0.01 0.02 0.00 0.02 0.00 0.05 -0.01 0.06 0.05 18 1 0.01 0.05 0.00 0.01 0.00 0.05 -0.02 0.04 0.06 19 6 0.06 0.06 -0.06 0.00 -0.02 0.05 0.05 0.12 0.02 20 1 0.01 0.10 -0.11 0.02 -0.01 0.08 0.06 0.19 0.04 21 1 0.12 0.08 -0.09 -0.04 -0.07 0.07 0.04 0.10 0.03 22 6 0.12 0.03 -0.03 -0.04 0.02 -0.03 0.13 0.11 -0.06 23 1 0.09 0.00 -0.02 -0.05 0.09 -0.03 0.14 0.15 -0.07 24 1 0.15 0.07 -0.04 -0.07 -0.01 -0.08 0.16 0.13 -0.09 25 6 0.15 0.01 0.00 -0.04 0.00 -0.03 0.14 0.03 -0.08 26 1 0.20 -0.03 0.06 -0.08 0.03 -0.08 0.17 0.03 -0.12 27 1 0.18 0.07 0.00 -0.03 -0.08 -0.04 0.15 -0.01 -0.08 28 6 0.08 -0.05 -0.02 -0.01 0.03 0.05 0.08 -0.01 0.00 29 1 0.07 -0.09 -0.04 0.01 0.02 0.07 0.09 -0.09 0.00 30 1 0.10 -0.09 -0.03 -0.05 0.07 0.07 0.06 0.02 0.01 31 6 0.01 -0.02 -0.02 0.02 0.01 0.05 0.01 0.02 0.05 32 1 -0.01 0.01 -0.01 0.01 0.01 0.06 0.00 0.01 0.06 33 6 -0.03 -0.01 0.03 0.02 0.00 -0.01 -0.03 0.00 0.00 34 1 -0.04 0.00 0.06 0.03 0.00 -0.03 -0.02 -0.01 -0.03 35 6 -0.02 0.01 0.04 0.02 -0.01 -0.03 -0.05 0.00 -0.03 36 6 -0.02 0.04 0.02 0.02 -0.02 -0.06 -0.05 0.02 -0.06 37 1 -0.04 0.04 0.03 0.02 -0.02 -0.10 -0.07 0.02 -0.12 38 6 -0.02 0.05 -0.03 0.02 -0.03 -0.02 -0.04 0.02 -0.01 39 6 -0.01 0.05 -0.03 0.01 -0.03 0.04 -0.03 0.01 0.06 40 1 -0.01 0.06 -0.06 0.01 -0.03 0.07 -0.02 0.02 0.10 41 6 -0.01 0.03 0.01 0.01 -0.02 0.04 -0.03 0.00 0.05 42 6 -0.01 0.02 0.03 0.01 -0.01 0.01 -0.05 0.00 0.01 43 8 -0.11 -0.05 0.01 -0.01 0.03 0.01 -0.01 0.11 0.01 44 1 -0.02 0.06 -0.06 0.02 -0.03 -0.03 -0.05 0.03 -0.03 45 1 -0.02 -0.04 -0.11 0.02 0.01 0.08 0.03 -0.08 0.02 46 6 -0.04 0.00 -0.08 -0.03 0.00 -0.04 -0.01 0.02 -0.03 47 6 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.02 -0.01 -0.05 48 1 -0.05 -0.01 -0.08 -0.04 0.00 -0.05 -0.01 0.04 -0.07 49 1 0.01 0.01 0.05 0.00 -0.02 0.01 -0.04 0.00 -0.13 50 6 0.08 0.06 -0.03 -0.01 -0.01 0.00 -0.02 -0.11 0.03 51 1 0.04 0.08 -0.12 -0.38 0.21 -0.22 0.04 -0.14 0.12 52 1 0.18 0.10 -0.04 0.44 0.17 -0.04 -0.07 -0.21 -0.02 53 1 0.08 0.02 0.05 -0.08 -0.41 0.26 -0.01 -0.06 0.02 54 6 -0.04 0.00 -0.10 -0.04 0.00 -0.06 0.00 0.02 0.02 55 6 -0.03 0.00 -0.06 -0.03 0.01 -0.05 0.01 0.02 0.00 56 6 -0.04 -0.01 -0.10 -0.04 -0.01 -0.05 0.01 0.01 0.05 57 6 0.00 0.00 0.05 -0.01 0.00 0.01 0.02 0.01 -0.05 58 1 -0.03 0.00 -0.09 -0.03 0.01 -0.08 0.02 0.03 0.02 59 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.02 60 1 -0.06 -0.01 -0.16 -0.06 -0.01 -0.08 0.00 0.00 0.09 61 6 0.00 0.00 0.09 -0.01 -0.01 0.05 0.01 0.00 -0.06 62 1 0.01 0.01 0.10 0.01 0.00 0.03 0.02 0.01 -0.09 63 1 -0.02 -0.01 0.01 -0.02 -0.02 0.02 0.01 -0.02 0.04 64 1 0.02 0.00 0.19 0.01 -0.02 0.11 0.01 -0.01 -0.11 65 6 -0.01 0.04 0.01 0.02 -0.02 0.01 0.01 -0.01 0.02 66 6 0.00 -0.04 -0.02 0.00 0.01 -0.02 0.01 -0.08 0.02 67 6 0.00 0.05 0.00 0.02 0.01 0.01 0.02 0.00 0.01 68 1 0.00 0.05 -0.01 0.03 0.01 -0.03 0.08 -0.01 -0.05 69 1 0.00 0.05 0.00 0.01 -0.01 0.04 -0.02 -0.06 0.06 70 1 0.01 0.06 0.01 0.01 0.06 0.02 0.00 0.10 0.03 71 6 -0.02 0.04 0.01 0.02 -0.06 0.00 0.01 -0.07 0.00 72 1 -0.02 0.03 -0.01 0.04 -0.05 0.03 0.03 -0.06 0.04 73 1 0.00 0.03 0.01 -0.01 -0.05 -0.05 -0.01 -0.06 -0.06 74 1 -0.03 0.05 0.01 0.03 -0.12 -0.01 0.02 -0.14 0.00 75 6 0.00 -0.09 -0.01 0.03 -0.01 0.00 0.01 -0.08 0.02 76 1 0.01 -0.16 -0.01 0.05 -0.03 -0.02 0.01 -0.02 0.02 77 1 -0.03 -0.07 -0.06 0.03 -0.02 0.00 0.05 -0.10 0.04 78 1 0.04 -0.07 0.03 0.03 -0.02 0.03 -0.03 -0.11 0.00 79 6 0.00 0.02 -0.02 -0.02 0.05 0.00 0.03 -0.14 0.00 80 1 0.00 0.02 -0.06 -0.02 0.04 -0.02 0.03 -0.14 0.03 81 1 0.00 0.07 -0.01 -0.04 0.08 0.00 0.06 -0.19 0.01 82 1 0.00 0.02 0.03 -0.02 0.04 0.05 0.03 -0.14 -0.06 83 6 0.00 0.04 0.02 0.02 -0.01 -0.02 0.04 0.04 -0.02 84 1 0.00 0.03 0.02 0.01 0.02 -0.02 0.03 0.09 -0.01 85 1 0.00 0.06 0.02 0.02 -0.04 -0.03 0.04 0.03 -0.02 86 1 0.00 0.04 0.03 0.02 -0.01 -0.06 0.07 0.03 -0.05 87 6 0.03 -0.04 0.06 0.01 0.01 0.00 -0.02 -0.07 -0.01 88 1 0.05 -0.03 0.15 0.02 0.01 0.01 -0.05 -0.08 -0.05 89 1 0.00 0.03 0.06 0.01 0.01 0.00 0.00 -0.09 0.00 90 1 0.05 -0.12 0.05 0.02 -0.01 -0.01 -0.04 -0.02 0.00 25 26 27 A A A Frequencies -- 172.3676 178.5526 200.4870 Red. masses -- 4.7136 3.4746 3.5352 Frc consts -- 0.0825 0.0653 0.0837 IR Inten -- 6.4588 2.3210 4.6424 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.02 -0.05 -0.01 -0.03 -0.04 0.00 0.00 -0.02 2 17 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 3 8 0.10 0.04 0.07 0.01 0.03 0.07 0.00 0.01 -0.01 4 8 -0.03 -0.03 0.09 0.02 0.02 -0.03 -0.02 -0.02 -0.01 5 7 0.04 0.04 -0.01 0.01 -0.03 0.05 -0.01 0.01 -0.02 6 7 -0.02 0.05 -0.02 0.02 -0.05 0.04 -0.03 0.00 0.02 7 6 0.11 0.02 0.06 0.00 0.02 0.07 0.00 0.00 -0.01 8 6 0.08 0.02 0.04 0.00 0.02 0.08 0.01 0.00 0.01 9 6 0.05 0.05 -0.05 -0.01 0.02 0.02 0.01 0.00 0.01 10 1 0.03 0.05 -0.09 -0.01 0.01 0.01 0.02 0.00 0.02 11 6 0.05 0.05 -0.10 -0.04 0.01 -0.05 0.00 -0.01 -0.02 12 6 0.09 0.04 -0.03 -0.03 0.01 -0.03 -0.01 -0.01 -0.03 13 1 0.10 0.06 -0.06 -0.04 0.01 -0.08 -0.01 -0.01 -0.05 14 6 0.10 0.02 0.04 -0.01 0.01 0.04 0.00 0.00 -0.01 15 6 0.08 0.02 0.06 0.02 0.00 0.08 -0.01 0.00 0.00 16 1 0.09 0.00 0.11 0.05 0.00 0.13 0.00 0.00 0.01 17 6 0.00 0.05 0.00 0.03 -0.05 0.09 -0.01 0.01 0.03 18 1 0.02 0.05 -0.01 0.02 -0.06 0.09 -0.01 -0.02 0.03 19 6 -0.04 0.01 0.03 0.02 -0.06 0.07 0.01 0.04 0.05 20 1 -0.03 -0.03 0.04 0.06 -0.02 0.12 0.04 0.07 0.09 21 1 -0.06 0.00 0.03 -0.03 -0.16 0.09 -0.04 0.01 0.07 22 6 -0.09 0.03 0.04 -0.02 -0.02 -0.08 0.03 0.05 -0.03 23 1 -0.10 0.04 0.04 -0.07 0.13 -0.07 0.03 0.11 -0.04 24 1 -0.12 0.01 0.04 -0.05 -0.05 -0.21 0.03 0.04 -0.07 25 6 -0.10 0.07 0.04 0.02 -0.09 -0.05 0.03 0.00 -0.04 26 1 -0.13 0.08 0.04 -0.02 -0.05 -0.12 0.03 0.01 -0.08 27 1 -0.12 0.07 0.04 0.07 -0.21 -0.08 0.05 -0.05 -0.05 28 6 -0.06 0.09 0.01 0.03 -0.06 0.12 0.02 0.00 0.04 29 1 -0.06 0.14 0.01 0.10 -0.08 0.19 0.05 -0.03 0.07 30 1 -0.06 0.10 0.01 -0.08 -0.02 0.17 -0.03 0.02 0.06 31 6 -0.01 0.07 -0.01 0.03 -0.05 0.09 -0.01 0.01 0.03 32 1 -0.02 0.07 -0.01 0.02 -0.02 0.10 -0.01 0.04 0.04 33 6 -0.01 0.00 0.08 0.01 -0.02 0.00 -0.03 0.00 0.01 34 1 0.03 -0.01 0.13 -0.02 -0.01 0.03 -0.03 0.00 0.02 35 6 -0.04 -0.03 0.09 0.03 0.01 -0.04 -0.04 0.00 -0.02 36 6 -0.04 -0.03 0.02 0.03 0.02 -0.07 -0.05 0.02 -0.01 37 1 -0.04 -0.03 0.02 0.02 0.03 -0.11 -0.06 0.02 -0.03 38 6 -0.05 -0.02 -0.07 0.04 0.02 -0.01 -0.04 0.02 0.01 39 6 -0.05 -0.02 -0.05 0.04 0.01 0.06 -0.02 0.02 0.02 40 1 -0.05 -0.01 -0.12 0.04 0.00 0.10 -0.01 0.02 0.05 41 6 -0.04 -0.04 0.05 0.04 0.02 0.04 -0.02 0.01 0.00 42 6 -0.03 -0.04 0.08 0.03 0.02 -0.01 -0.03 0.00 -0.01 43 8 -0.03 0.01 -0.05 -0.04 0.01 -0.05 0.08 -0.03 -0.04 44 1 -0.06 -0.01 -0.16 0.04 0.02 -0.02 -0.04 0.03 0.02 45 1 0.03 0.05 -0.18 -0.05 0.00 -0.12 0.00 -0.01 -0.03 46 6 -0.02 0.00 -0.05 -0.01 0.01 -0.06 0.09 -0.10 0.09 47 6 -0.01 -0.01 -0.05 -0.02 -0.01 -0.08 0.04 0.04 0.00 48 1 -0.01 0.00 -0.06 0.01 0.01 -0.05 0.07 -0.16 0.21 49 1 -0.01 -0.01 -0.06 -0.02 -0.02 -0.10 0.02 0.06 0.09 50 6 -0.05 0.01 -0.07 -0.08 -0.01 -0.09 -0.03 0.17 -0.10 51 1 0.01 -0.03 -0.04 0.05 -0.09 0.01 -0.22 0.28 -0.24 52 1 -0.15 0.00 -0.05 -0.30 -0.07 -0.06 0.12 0.36 -0.03 53 1 -0.04 0.07 -0.16 -0.06 0.13 -0.25 -0.07 -0.02 -0.08 54 6 -0.01 0.00 -0.04 0.00 0.01 -0.03 0.09 -0.13 0.04 55 6 -0.01 0.00 -0.03 0.01 0.01 -0.03 0.00 -0.15 0.07 56 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.11 -0.03 -0.03 57 6 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.09 -0.06 0.11 58 1 -0.01 0.00 -0.05 0.01 0.02 -0.04 -0.02 -0.23 0.06 59 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.06 -0.07 60 1 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.20 -0.01 -0.07 61 6 0.00 0.00 0.01 0.02 0.00 0.00 -0.07 0.04 0.03 62 1 0.00 0.00 0.00 0.02 0.01 -0.02 -0.17 -0.08 0.18 63 1 0.00 -0.01 0.01 0.01 -0.01 0.02 0.03 0.16 -0.16 64 1 0.01 0.00 0.04 0.03 -0.01 0.01 -0.13 0.11 0.04 65 6 0.02 -0.07 0.02 0.00 0.04 0.03 -0.01 0.01 0.00 66 6 0.01 -0.04 0.03 0.00 0.03 0.03 0.00 -0.01 0.00 67 6 0.04 -0.07 0.00 -0.01 0.10 0.03 -0.01 -0.01 0.00 68 1 0.10 -0.08 -0.06 0.00 0.10 -0.03 0.01 -0.01 0.00 69 1 0.00 -0.12 0.04 -0.01 0.09 0.07 -0.03 -0.02 0.01 70 1 0.03 0.02 0.02 -0.02 0.16 0.04 -0.02 0.01 0.00 71 6 0.00 -0.16 -0.02 0.00 0.04 0.03 -0.01 -0.01 0.00 72 1 0.01 -0.15 0.02 0.04 0.09 0.06 -0.03 -0.02 -0.01 73 1 -0.02 -0.14 -0.11 -0.07 0.07 0.00 0.01 -0.01 0.00 74 1 -0.01 -0.24 -0.01 0.02 -0.03 0.01 -0.02 0.01 0.00 75 6 -0.03 -0.05 0.02 -0.06 0.09 0.01 0.00 -0.01 0.00 76 1 -0.05 0.03 0.03 -0.09 0.19 0.04 0.00 -0.03 0.01 77 1 0.02 -0.08 0.03 -0.01 0.07 0.05 -0.01 0.00 -0.01 78 1 -0.09 -0.09 -0.03 -0.11 0.06 -0.08 0.02 0.00 0.01 79 6 0.06 -0.14 -0.01 0.04 -0.03 0.00 0.01 -0.03 0.00 80 1 0.09 -0.15 0.01 0.02 -0.02 0.04 0.01 -0.02 0.01 81 1 0.10 -0.16 0.01 0.08 -0.11 0.01 0.01 -0.04 0.00 82 1 0.01 -0.16 -0.08 0.04 -0.01 -0.09 0.00 -0.03 -0.01 83 6 0.06 -0.02 0.01 -0.03 0.01 -0.01 0.00 0.02 0.00 84 1 0.04 -0.01 0.00 -0.04 0.03 -0.01 0.00 0.04 0.01 85 1 0.07 0.02 0.01 -0.02 -0.03 -0.02 -0.01 0.02 0.00 86 1 0.10 -0.04 0.03 -0.06 0.03 -0.03 0.01 0.02 -0.01 87 6 -0.08 0.01 0.04 -0.01 0.03 0.00 -0.01 0.00 -0.01 88 1 -0.13 -0.04 0.05 -0.01 0.03 -0.03 -0.02 -0.01 -0.02 89 1 -0.09 0.05 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 90 1 -0.08 0.06 0.03 -0.01 0.05 0.00 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 212.3823 226.7012 235.7188 Red. masses -- 2.7157 1.9149 2.3912 Frc consts -- 0.0722 0.0580 0.0783 IR Inten -- 5.2416 9.1605 2.5659 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.03 0.00 0.01 0.02 0.02 -0.02 0.01 -0.04 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.02 0.00 -0.02 0.02 0.02 -0.02 -0.02 -0.08 4 8 0.02 0.02 -0.08 0.02 0.02 0.09 -0.01 0.01 0.09 5 7 -0.04 -0.01 0.01 -0.02 0.01 0.01 0.02 -0.02 0.01 6 7 0.03 -0.01 0.07 0.02 0.01 0.04 0.00 -0.01 -0.05 7 6 -0.01 0.00 0.05 -0.01 0.00 0.02 0.00 -0.01 0.00 8 6 0.00 0.00 0.05 -0.01 -0.01 0.02 0.00 0.00 0.05 9 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.00 -0.01 0.01 0.03 10 1 -0.01 -0.03 -0.04 0.00 -0.03 -0.01 -0.01 0.01 0.05 11 6 -0.04 -0.03 -0.05 -0.02 -0.03 -0.01 -0.02 0.01 -0.05 12 6 -0.04 -0.02 0.01 -0.02 -0.03 0.01 -0.01 0.01 -0.03 13 1 -0.05 -0.03 0.00 -0.03 -0.03 0.01 -0.01 0.01 -0.06 14 6 -0.02 -0.01 0.06 -0.02 -0.01 0.03 0.01 0.00 0.02 15 6 -0.02 -0.01 0.05 -0.02 0.00 0.03 0.04 -0.01 0.05 16 1 -0.01 0.00 0.07 -0.01 0.00 0.04 0.07 -0.01 0.10 17 6 -0.04 -0.01 -0.04 -0.01 0.01 0.00 0.03 -0.02 0.01 18 1 -0.06 0.03 -0.03 -0.03 0.02 0.01 0.05 -0.01 0.00 19 6 -0.02 0.00 -0.09 0.00 0.02 -0.02 0.01 -0.04 0.00 20 1 -0.10 -0.02 -0.19 -0.03 0.02 -0.05 0.02 -0.04 0.01 21 1 0.10 0.09 -0.14 0.03 0.05 -0.03 0.01 -0.07 0.00 22 6 0.03 -0.06 0.08 0.01 0.01 0.02 -0.02 -0.03 -0.02 23 1 0.09 -0.22 0.06 0.03 -0.03 0.01 -0.05 0.00 -0.01 24 1 0.06 -0.01 0.23 0.02 0.02 0.06 -0.03 -0.04 -0.06 25 6 -0.02 0.00 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 26 1 0.01 -0.03 0.06 0.00 0.02 0.00 0.00 -0.02 0.03 27 1 -0.10 0.08 0.06 -0.03 0.03 0.01 0.03 -0.01 0.00 28 6 -0.02 -0.01 -0.12 -0.01 0.02 -0.03 0.01 -0.02 0.01 29 1 -0.12 -0.01 -0.23 -0.03 0.01 -0.06 0.02 0.00 0.03 30 1 0.11 0.00 -0.18 0.03 0.03 -0.05 -0.01 -0.03 0.02 31 6 -0.01 -0.04 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.02 32 1 0.01 -0.12 -0.03 0.01 -0.03 0.00 -0.01 0.02 -0.01 33 6 0.03 -0.01 0.03 0.02 0.01 -0.03 0.00 0.00 -0.02 34 1 0.02 0.00 -0.01 0.02 0.01 -0.08 0.00 0.00 -0.02 35 6 0.04 0.00 0.02 0.02 0.00 -0.03 0.00 0.00 0.00 36 6 0.04 -0.01 -0.03 0.03 -0.01 -0.02 0.00 0.00 0.01 37 1 0.05 -0.01 -0.05 0.04 -0.02 -0.03 0.00 0.00 0.00 38 6 0.03 -0.02 -0.05 0.03 -0.03 0.04 -0.01 -0.01 0.01 39 6 0.03 -0.02 0.01 0.01 -0.02 0.02 -0.02 0.00 -0.01 40 1 0.02 -0.03 0.02 0.01 -0.03 0.04 -0.02 0.00 -0.02 41 6 0.03 -0.01 0.03 0.00 0.00 -0.03 -0.02 0.00 0.00 42 6 0.03 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.03 43 8 0.07 0.14 -0.03 0.05 0.05 -0.01 -0.05 0.07 -0.03 44 1 0.03 -0.02 -0.09 0.03 -0.04 0.08 0.00 -0.01 0.02 45 1 -0.05 -0.05 -0.11 -0.02 -0.04 -0.03 -0.03 0.01 -0.11 46 6 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.03 0.01 -0.03 47 6 -0.01 0.04 -0.03 0.00 -0.02 -0.02 -0.01 0.04 -0.02 48 1 -0.04 -0.02 -0.02 0.01 -0.01 0.01 -0.07 0.02 -0.09 49 1 -0.07 0.07 -0.06 0.00 -0.02 -0.04 -0.07 0.07 -0.03 50 6 0.03 0.02 -0.01 -0.10 0.01 -0.06 0.14 -0.01 0.04 51 1 -0.08 0.09 -0.08 -0.09 0.01 -0.03 0.06 0.04 -0.03 52 1 0.20 0.06 -0.04 -0.21 0.04 -0.01 0.37 -0.02 -0.04 53 1 0.01 -0.10 0.11 -0.11 0.02 -0.18 0.14 -0.10 0.27 54 6 0.00 -0.03 0.00 -0.01 0.00 -0.05 0.00 -0.01 0.06 55 6 -0.01 -0.03 0.00 -0.01 0.00 -0.06 0.00 -0.01 0.08 56 6 0.01 -0.01 -0.01 -0.01 0.00 -0.05 0.00 -0.01 0.07 57 6 -0.03 -0.02 0.01 0.00 0.00 -0.02 -0.02 -0.01 0.03 58 1 -0.02 -0.05 -0.01 -0.01 -0.01 -0.08 0.00 -0.01 0.09 59 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 60 1 0.02 -0.01 -0.01 -0.01 0.00 -0.06 0.01 -0.01 0.09 61 6 -0.03 0.00 0.01 0.01 0.00 0.04 -0.03 0.00 -0.05 62 1 -0.05 -0.02 0.02 0.00 0.00 -0.01 -0.03 -0.01 0.03 63 1 -0.01 0.03 -0.01 0.01 0.00 0.03 -0.02 0.00 -0.04 64 1 -0.04 0.01 0.01 0.02 0.01 0.10 -0.05 -0.01 -0.14 65 6 0.01 0.00 0.03 0.01 -0.01 -0.04 0.00 0.00 -0.01 66 6 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.01 0.01 0.03 67 6 0.01 0.04 0.02 0.01 -0.04 -0.03 0.01 -0.02 -0.02 68 1 0.11 0.02 -0.10 -0.21 0.01 0.18 -0.17 0.03 0.14 69 1 -0.04 -0.05 0.11 0.13 0.16 -0.17 0.11 0.14 -0.13 70 1 -0.02 0.20 0.05 0.07 -0.34 -0.08 0.07 -0.25 -0.05 71 6 0.02 -0.02 0.02 0.00 0.02 -0.03 0.00 0.00 -0.02 72 1 0.13 0.10 0.13 -0.19 -0.18 -0.22 -0.14 -0.15 -0.15 73 1 -0.17 0.05 -0.07 0.32 -0.10 0.12 0.23 -0.09 0.07 74 1 0.08 -0.23 -0.02 -0.10 0.37 0.04 -0.08 0.24 0.03 75 6 -0.04 0.05 0.02 -0.01 0.00 0.01 -0.01 0.06 0.02 76 1 -0.06 0.20 0.03 -0.02 -0.08 0.02 -0.04 0.17 0.04 77 1 0.05 0.00 0.09 -0.08 0.04 -0.02 0.05 0.03 0.06 78 1 -0.13 -0.01 -0.08 0.05 0.05 0.03 -0.09 0.02 -0.05 79 6 0.02 -0.04 0.00 -0.01 -0.03 0.02 0.02 -0.02 0.03 80 1 -0.01 -0.02 0.05 -0.02 -0.02 0.05 -0.05 0.02 0.12 81 1 0.06 -0.13 0.01 -0.01 -0.06 0.02 0.04 -0.17 0.03 82 1 0.05 -0.01 -0.08 0.00 -0.02 0.00 0.08 0.04 -0.07 83 6 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.02 0.02 0.00 84 1 -0.05 -0.05 -0.04 0.10 0.05 0.05 0.08 0.08 0.05 85 1 0.03 -0.02 -0.04 -0.05 -0.08 0.05 -0.03 -0.02 0.04 86 1 -0.03 -0.02 0.02 0.00 0.01 -0.13 0.03 0.03 -0.09 87 6 -0.01 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 88 1 0.00 0.00 0.02 0.01 -0.01 -0.02 0.03 0.01 -0.03 89 1 -0.03 -0.01 0.00 0.01 -0.04 0.00 0.00 -0.03 -0.03 90 1 0.01 0.00 -0.01 0.00 -0.02 0.00 0.04 0.02 -0.04 31 32 33 A A A Frequencies -- 244.0736 247.6174 254.7343 Red. masses -- 2.0151 1.7042 3.9453 Frc consts -- 0.0707 0.0616 0.1508 IR Inten -- 2.9150 3.7489 11.0485 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.05 -0.04 0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.05 -0.05 -0.09 0.01 0.03 0.02 0.03 -0.07 -0.09 4 8 0.01 0.01 0.04 0.00 -0.02 0.02 -0.05 -0.08 -0.04 5 7 0.02 0.01 0.06 -0.05 0.01 -0.06 0.08 -0.02 0.05 6 7 0.01 0.02 -0.06 -0.02 -0.01 0.03 -0.04 -0.02 0.08 7 6 -0.04 -0.02 -0.03 0.01 0.02 0.01 0.03 -0.01 -0.05 8 6 -0.03 -0.02 0.02 0.02 0.02 -0.02 0.01 0.02 0.01 9 6 -0.03 -0.02 0.03 0.01 0.01 -0.06 0.01 0.05 0.03 10 1 -0.02 -0.02 0.06 0.00 0.00 -0.12 -0.01 0.07 0.08 11 6 -0.03 -0.01 -0.02 0.01 0.00 0.01 0.02 0.08 -0.03 12 6 -0.02 -0.01 -0.02 0.01 0.00 0.06 0.06 0.06 -0.05 13 1 -0.03 -0.01 -0.03 0.01 0.00 0.11 0.09 0.08 -0.08 14 6 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.06 0.00 -0.03 15 6 0.01 0.00 0.04 -0.04 0.01 -0.04 0.08 -0.01 0.03 16 1 0.02 -0.01 0.06 -0.05 0.02 -0.06 0.09 -0.02 0.07 17 6 0.02 0.02 0.02 -0.04 0.00 -0.02 0.01 -0.01 0.04 18 1 0.04 0.05 0.01 -0.04 -0.05 -0.02 -0.01 0.05 0.05 19 6 0.01 0.01 0.00 -0.02 0.03 0.04 0.00 -0.04 -0.07 20 1 0.01 0.01 -0.01 0.02 0.04 0.08 -0.08 -0.03 -0.15 21 1 0.02 -0.01 -0.01 -0.07 0.05 0.06 0.11 -0.04 -0.12 22 6 -0.02 0.04 -0.02 0.02 0.02 0.01 0.01 -0.06 0.00 23 1 -0.07 0.07 -0.01 0.06 0.02 -0.01 0.00 -0.13 0.01 24 1 -0.04 0.01 -0.07 0.03 0.03 0.02 0.03 -0.04 0.04 25 6 0.01 0.05 0.02 0.00 -0.02 -0.03 0.02 -0.03 0.02 26 1 0.02 0.03 0.08 0.00 0.00 -0.09 0.03 -0.05 0.07 27 1 0.04 0.10 0.02 -0.02 -0.09 -0.03 0.01 0.04 0.03 28 6 0.00 0.03 0.00 -0.01 -0.02 0.03 0.02 -0.03 -0.06 29 1 -0.01 0.05 -0.01 0.03 -0.03 0.07 -0.06 -0.06 -0.15 30 1 0.01 0.01 -0.01 -0.06 -0.01 0.06 0.12 -0.02 -0.11 31 6 0.00 0.03 -0.02 -0.01 -0.01 0.01 -0.01 -0.03 0.04 32 1 -0.03 0.05 -0.01 0.02 0.00 0.00 -0.04 -0.08 0.04 33 6 0.01 0.01 -0.04 -0.02 -0.02 0.00 -0.06 0.00 0.04 34 1 0.02 0.01 -0.05 -0.02 -0.02 -0.01 -0.05 -0.01 0.03 35 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.09 0.00 0.00 36 6 0.02 -0.01 0.05 -0.02 0.00 -0.02 -0.12 0.05 -0.04 37 1 0.04 -0.02 0.09 -0.03 0.01 -0.03 -0.16 0.06 -0.08 38 6 0.02 -0.02 0.02 0.00 0.01 0.01 -0.09 0.07 0.01 39 6 0.01 -0.01 -0.05 0.01 0.00 0.02 -0.06 0.06 0.06 40 1 0.00 -0.01 -0.10 0.02 0.01 0.03 -0.03 0.07 0.12 41 6 0.01 0.00 -0.03 0.02 -0.01 -0.01 -0.05 0.02 0.02 42 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.01 -0.01 43 8 -0.05 -0.04 0.04 0.06 0.00 -0.02 0.11 0.02 -0.01 44 1 0.02 -0.02 0.05 -0.01 0.03 0.03 -0.10 0.10 0.00 45 1 -0.03 0.00 -0.03 0.02 -0.02 0.01 0.02 0.11 -0.04 46 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.02 0.00 0.05 47 6 0.01 -0.01 0.00 0.00 0.00 0.02 0.03 -0.03 0.06 48 1 0.04 -0.03 0.07 -0.01 0.01 -0.02 0.05 -0.01 0.08 49 1 0.04 -0.03 0.01 0.00 0.00 0.02 0.04 -0.04 0.04 50 6 -0.06 0.01 -0.03 0.03 0.00 0.02 -0.05 -0.03 0.05 51 1 -0.02 -0.01 0.01 0.02 0.01 0.00 -0.06 -0.03 0.06 52 1 -0.17 0.01 0.01 0.08 0.00 0.01 -0.11 -0.02 0.07 53 1 -0.06 0.05 -0.13 0.03 -0.02 0.07 -0.06 -0.04 -0.03 54 6 0.02 -0.01 -0.02 -0.02 0.01 0.01 -0.02 0.02 -0.05 55 6 0.01 -0.02 -0.02 -0.01 0.02 0.01 -0.01 0.02 -0.08 56 6 0.02 0.00 -0.03 -0.02 0.00 0.01 -0.03 0.00 -0.06 57 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.04 58 1 0.01 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.03 -0.08 59 6 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 60 1 0.03 0.00 -0.04 -0.04 0.00 0.01 -0.05 0.00 -0.08 61 6 0.01 0.01 0.02 0.00 -0.01 0.00 0.02 -0.01 0.05 62 1 0.00 -0.01 0.02 0.01 0.01 -0.01 0.03 0.01 -0.04 63 1 0.02 0.02 -0.01 -0.02 -0.02 0.01 0.00 -0.03 0.05 64 1 0.01 0.02 0.05 0.00 -0.02 -0.01 0.05 -0.02 0.14 65 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.05 0.02 0.01 66 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 0.03 0.01 67 6 0.03 -0.02 -0.02 0.02 0.02 -0.03 -0.04 -0.01 0.00 68 1 -0.02 -0.01 0.01 -0.24 0.09 0.16 -0.10 0.00 0.09 69 1 0.05 0.02 -0.06 0.18 0.26 -0.20 -0.01 0.04 -0.07 70 1 0.05 -0.08 -0.02 0.14 -0.30 -0.06 -0.02 -0.12 -0.01 71 6 0.02 0.01 0.00 0.02 0.03 0.01 -0.05 -0.01 0.00 72 1 0.18 0.17 0.16 0.11 0.12 0.09 -0.09 -0.07 -0.02 73 1 -0.23 0.10 -0.09 -0.11 0.08 -0.01 0.03 -0.04 0.00 74 1 0.12 -0.25 -0.07 0.09 -0.09 -0.04 -0.07 0.04 0.02 75 6 0.00 0.04 0.01 0.03 -0.04 0.00 0.00 0.06 0.00 76 1 -0.02 0.40 0.00 0.04 0.26 -0.03 -0.02 0.30 0.00 77 1 0.27 -0.11 0.16 0.28 -0.18 0.11 0.18 -0.04 0.08 78 1 -0.27 -0.15 -0.13 -0.21 -0.21 -0.07 -0.18 -0.07 -0.11 79 6 0.02 0.00 -0.01 0.04 -0.02 -0.03 0.02 0.03 0.01 80 1 -0.07 0.06 0.06 0.03 -0.02 -0.02 -0.07 0.09 0.11 81 1 0.06 -0.14 0.00 0.07 -0.06 -0.02 0.03 -0.12 0.01 82 1 0.10 0.08 -0.11 0.04 -0.02 -0.09 0.10 0.11 -0.08 83 6 0.00 -0.04 0.02 -0.02 -0.04 0.00 -0.01 0.08 0.00 84 1 -0.03 -0.12 -0.02 0.02 -0.05 0.02 0.02 0.16 0.04 85 1 0.03 0.02 -0.01 -0.05 -0.09 0.02 -0.05 0.05 0.03 86 1 -0.01 -0.04 0.11 -0.07 -0.02 -0.04 0.03 0.07 -0.08 87 6 0.03 -0.02 0.00 -0.05 0.04 0.04 0.02 0.04 -0.01 88 1 0.07 0.00 0.07 -0.06 0.00 0.18 0.03 0.03 0.04 89 1 -0.04 -0.01 -0.03 -0.14 0.15 0.00 -0.03 0.05 -0.04 90 1 0.09 -0.06 -0.05 0.02 0.00 -0.03 0.06 0.03 -0.05 34 35 36 A A A Frequencies -- 260.1159 272.8083 282.9786 Red. masses -- 2.3439 2.3906 2.6986 Frc consts -- 0.0934 0.1048 0.1273 IR Inten -- 3.6950 5.1612 5.2136 Atom AN X Y Z X Y Z X Y Z 1 25 0.03 0.00 -0.02 0.00 0.01 0.01 0.02 -0.03 -0.03 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.00 -0.01 0.01 0.02 0.02 -0.02 -0.02 -0.04 4 8 0.00 0.00 0.04 0.00 0.01 0.13 0.02 -0.07 0.00 5 7 -0.02 -0.01 -0.07 0.01 -0.02 0.04 -0.01 0.02 0.01 6 7 0.01 0.02 -0.03 0.00 -0.02 0.00 -0.04 0.01 -0.01 7 6 -0.01 -0.01 0.03 0.01 0.02 0.00 -0.02 -0.01 0.00 8 6 -0.02 -0.02 0.03 0.02 0.02 -0.01 -0.01 -0.01 0.04 9 6 -0.03 -0.03 -0.05 0.03 0.02 0.02 0.00 -0.01 0.07 10 1 -0.05 -0.03 -0.13 0.05 0.02 0.06 0.01 0.00 0.15 11 6 -0.03 -0.02 -0.02 0.01 0.00 0.00 -0.03 -0.01 -0.04 12 6 0.00 -0.01 0.07 -0.01 0.00 -0.03 -0.02 -0.01 -0.05 13 1 0.01 -0.01 0.11 -0.02 0.00 -0.06 -0.04 -0.01 -0.11 14 6 0.00 -0.01 0.05 -0.01 0.01 0.00 0.00 0.00 0.03 15 6 -0.01 -0.01 -0.02 0.00 0.00 0.03 0.03 0.00 0.10 16 1 0.00 0.00 -0.02 0.02 0.00 0.05 0.08 -0.01 0.21 17 6 0.00 -0.01 -0.04 0.01 -0.03 0.02 -0.02 0.04 0.02 18 1 0.01 -0.07 -0.04 0.02 -0.01 0.02 0.00 0.04 0.01 19 6 0.01 0.01 0.06 0.00 -0.06 -0.01 -0.01 0.07 0.02 20 1 0.08 0.02 0.14 -0.01 -0.04 -0.03 0.00 0.08 0.03 21 1 -0.09 0.01 0.10 0.02 -0.08 -0.02 -0.03 0.05 0.03 22 6 0.02 0.03 -0.02 0.00 -0.06 -0.02 -0.02 0.09 -0.01 23 1 0.04 0.08 -0.03 -0.03 -0.05 -0.01 -0.05 0.14 0.00 24 1 0.01 0.02 -0.04 0.01 -0.06 -0.04 -0.03 0.07 -0.07 25 6 0.01 0.00 -0.03 0.02 -0.06 0.01 0.01 0.07 0.02 26 1 0.00 0.02 -0.08 0.03 -0.07 0.04 0.05 0.04 0.07 27 1 0.03 -0.07 -0.04 0.05 -0.03 0.01 0.03 0.13 0.01 28 6 0.01 0.00 0.06 0.01 -0.06 -0.01 -0.02 0.03 -0.01 29 1 0.08 0.01 0.14 0.00 -0.06 -0.02 -0.03 0.02 -0.03 30 1 -0.09 -0.01 0.10 0.03 -0.08 -0.02 0.00 0.02 -0.02 31 6 0.01 0.02 -0.02 -0.01 -0.04 0.00 -0.04 0.03 0.00 32 1 0.03 0.06 -0.03 -0.03 -0.04 0.01 -0.06 0.03 0.01 33 6 0.00 0.02 -0.05 -0.01 0.00 -0.09 -0.04 -0.02 -0.02 34 1 0.01 0.02 -0.08 -0.03 0.01 -0.19 -0.02 -0.03 -0.03 35 6 0.00 0.01 -0.02 -0.01 0.01 -0.04 -0.04 -0.03 0.00 36 6 0.00 0.00 0.03 -0.01 0.01 0.04 -0.04 -0.01 0.02 37 1 0.01 0.00 0.07 -0.01 0.01 0.08 -0.06 0.00 0.04 38 6 -0.01 0.00 0.04 -0.01 0.01 0.08 -0.01 0.02 0.01 39 6 -0.02 0.01 -0.03 -0.03 0.02 -0.04 0.04 0.01 -0.02 40 1 -0.03 0.01 -0.06 -0.03 0.03 -0.09 0.05 0.02 -0.04 41 6 -0.03 0.01 -0.04 -0.03 0.02 -0.06 0.05 -0.02 0.00 42 6 -0.01 0.01 -0.01 -0.02 0.01 0.01 0.01 -0.05 0.00 43 8 0.13 0.01 -0.04 0.04 0.11 -0.02 0.11 -0.02 -0.05 44 1 0.00 -0.02 0.08 0.00 -0.01 0.16 -0.01 0.07 0.02 45 1 -0.04 -0.02 -0.06 0.02 -0.02 0.00 -0.04 -0.01 -0.09 46 6 0.00 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 47 6 0.02 -0.02 0.04 0.00 0.01 -0.01 0.01 -0.02 0.02 48 1 0.00 0.01 0.00 -0.03 0.00 -0.03 0.02 0.01 0.00 49 1 0.01 -0.01 0.03 -0.03 0.03 -0.05 0.00 -0.01 0.03 50 6 0.01 -0.02 0.04 -0.02 0.00 0.00 0.04 -0.01 0.02 51 1 -0.01 0.00 0.02 -0.05 0.02 0.00 0.03 0.00 -0.02 52 1 0.04 -0.01 0.03 0.01 0.00 -0.01 0.08 0.01 0.01 53 1 0.01 -0.04 0.06 -0.03 -0.04 0.01 0.04 -0.01 0.06 54 6 -0.03 0.02 -0.02 0.00 -0.01 -0.01 -0.04 0.03 0.00 55 6 -0.02 0.03 -0.02 -0.01 -0.01 -0.01 -0.02 0.03 0.00 56 6 -0.04 0.00 -0.02 0.00 0.00 -0.01 -0.05 0.00 0.00 57 6 0.00 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.01 58 1 -0.01 0.04 -0.03 -0.01 -0.02 -0.01 -0.01 0.05 -0.01 59 6 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.03 -0.02 0.01 60 1 -0.07 0.00 -0.02 0.01 0.00 -0.01 -0.07 0.00 0.01 61 6 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 0.00 62 1 0.02 0.01 -0.04 -0.02 -0.01 -0.01 0.03 0.02 -0.02 63 1 -0.02 -0.04 0.04 0.00 0.01 0.01 -0.03 -0.04 0.02 64 1 0.02 -0.03 0.04 -0.01 0.01 0.01 0.01 -0.03 0.00 65 6 -0.02 0.00 -0.01 -0.01 0.01 -0.03 0.03 -0.01 0.00 66 6 -0.01 -0.01 0.03 0.01 0.01 -0.02 -0.01 -0.01 0.01 67 6 -0.03 -0.06 0.00 -0.01 -0.07 -0.03 0.04 0.07 -0.02 68 1 0.27 -0.15 -0.18 0.07 -0.10 -0.03 -0.03 0.10 -0.06 69 1 -0.21 -0.33 0.17 -0.06 -0.14 0.00 0.08 0.13 -0.02 70 1 -0.16 0.27 0.03 -0.05 -0.02 -0.03 0.09 0.06 0.01 71 6 -0.03 0.00 -0.02 0.00 0.04 -0.02 0.05 0.05 0.03 72 1 -0.04 -0.01 -0.03 0.15 0.20 0.11 0.09 0.10 0.05 73 1 -0.02 -0.01 -0.03 -0.25 0.13 -0.09 -0.02 0.07 0.08 74 1 -0.05 0.00 -0.01 0.08 -0.20 -0.08 0.09 0.04 0.00 75 6 -0.05 0.06 0.02 0.05 -0.03 0.00 -0.02 0.02 0.01 76 1 -0.08 0.12 0.04 0.09 -0.11 -0.03 -0.01 -0.18 0.02 77 1 -0.06 0.07 0.05 0.02 -0.01 -0.02 -0.17 0.11 -0.06 78 1 -0.06 0.06 -0.07 0.10 -0.01 0.08 0.14 0.13 0.07 79 6 -0.01 -0.03 0.04 0.03 0.00 -0.04 0.00 0.00 0.01 80 1 -0.12 0.05 0.16 0.21 -0.12 -0.23 0.13 -0.09 -0.14 81 1 0.01 -0.23 0.03 0.03 0.30 -0.01 -0.02 0.23 0.02 82 1 0.09 0.07 -0.09 -0.14 -0.16 0.12 -0.12 -0.13 0.14 83 6 0.02 0.04 0.02 0.02 0.02 0.03 -0.05 -0.11 -0.01 84 1 -0.04 -0.02 -0.03 -0.04 -0.09 -0.03 -0.05 -0.19 -0.03 85 1 0.06 0.17 -0.01 0.06 0.17 -0.01 -0.03 -0.16 -0.03 86 1 0.08 0.01 0.14 0.06 -0.01 0.21 -0.15 -0.08 0.03 87 6 0.04 -0.05 0.00 -0.06 0.06 0.00 0.01 -0.02 -0.02 88 1 0.10 -0.01 0.07 -0.14 0.01 -0.11 -0.02 -0.01 -0.28 89 1 -0.02 -0.05 -0.03 0.03 0.05 0.04 0.20 -0.16 0.05 90 1 0.10 -0.10 -0.05 -0.15 0.15 0.07 -0.13 0.09 0.11 37 38 39 A A A Frequencies -- 285.2041 293.4064 300.7504 Red. masses -- 1.6454 3.1355 3.2768 Frc consts -- 0.0789 0.1590 0.1746 IR Inten -- 1.3447 0.8789 28.2237 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 0.00 0.01 0.01 0.03 0.03 0.01 -0.02 0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 -0.03 0.01 0.01 0.04 0.08 -0.03 0.11 4 8 -0.02 -0.03 0.03 -0.02 -0.03 -0.10 -0.01 -0.04 0.08 5 7 0.00 0.01 0.01 0.03 -0.02 0.02 0.04 0.01 0.00 6 7 -0.01 -0.01 0.01 -0.02 0.00 -0.10 -0.01 0.00 0.06 7 6 -0.01 0.02 -0.02 0.01 0.00 0.03 0.06 -0.04 0.02 8 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.03 -0.03 9 6 0.01 0.02 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.01 10 1 0.01 0.02 -0.02 -0.03 -0.01 -0.08 -0.04 0.00 -0.03 11 6 0.01 0.02 0.00 0.00 0.00 0.01 0.04 0.03 0.05 12 6 0.00 0.02 0.01 0.01 0.00 0.03 0.07 0.01 -0.02 13 1 0.01 0.02 0.02 0.02 0.01 0.03 0.10 0.03 -0.02 14 6 0.00 0.02 -0.01 0.01 0.00 0.01 0.06 -0.03 -0.05 15 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.06 0.03 -0.02 -0.08 16 1 -0.02 0.02 -0.02 -0.05 0.01 -0.16 -0.03 -0.03 -0.14 17 6 0.00 0.00 0.00 0.03 -0.02 -0.05 0.00 0.02 0.02 18 1 0.00 0.01 0.00 0.12 -0.03 -0.08 -0.02 0.02 0.02 19 6 -0.01 -0.01 0.00 0.00 -0.06 0.06 0.00 0.02 -0.01 20 1 -0.01 -0.01 0.00 0.12 -0.06 0.19 -0.02 0.01 -0.03 21 1 -0.01 -0.01 0.00 -0.15 -0.12 0.13 0.03 0.02 -0.02 22 6 -0.01 -0.01 0.00 -0.04 -0.01 -0.06 0.00 0.01 0.01 23 1 -0.02 -0.01 0.01 -0.13 0.11 -0.03 0.02 -0.01 0.01 24 1 -0.01 0.00 0.00 -0.05 -0.05 -0.21 0.01 0.02 0.03 25 6 -0.01 -0.01 0.01 0.05 -0.02 0.04 -0.01 0.02 0.00 26 1 0.00 -0.01 0.02 0.06 -0.06 0.14 -0.01 0.02 -0.01 27 1 -0.01 0.00 0.01 0.14 0.06 0.01 -0.02 0.02 0.00 28 6 -0.01 -0.01 -0.01 0.01 -0.05 0.02 0.01 0.03 -0.01 29 1 -0.01 -0.01 -0.01 0.06 -0.01 0.09 -0.02 0.02 -0.04 30 1 0.00 -0.02 -0.01 -0.05 -0.16 0.05 0.04 0.05 -0.03 31 6 -0.01 -0.01 0.00 -0.01 0.00 -0.10 0.01 0.01 0.03 32 1 -0.01 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-0.03 0.06 0.00 0.02 -0.08 51 1 -0.02 0.00 0.02 -0.09 0.00 0.12 -0.02 0.03 -0.10 52 1 -0.03 -0.01 0.01 -0.06 -0.07 0.03 0.03 0.05 -0.07 53 1 -0.02 -0.01 -0.01 -0.07 -0.07 0.05 0.00 0.01 -0.06 54 6 0.01 -0.01 -0.01 0.03 -0.03 -0.03 0.00 -0.01 0.02 55 6 0.00 -0.01 -0.01 0.00 -0.04 -0.05 0.00 -0.01 0.05 56 6 0.01 0.00 -0.01 0.04 -0.01 -0.05 0.00 -0.01 0.04 57 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.01 -0.01 0.03 58 1 0.00 -0.02 -0.01 -0.01 -0.07 -0.05 0.01 -0.01 0.05 59 6 0.01 0.01 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 60 1 0.02 0.00 -0.01 0.06 0.00 -0.07 0.01 -0.01 0.06 61 6 0.00 0.00 0.01 0.00 0.01 0.03 -0.02 0.00 -0.04 62 1 -0.01 0.00 0.00 -0.04 -0.02 -0.03 -0.02 -0.01 0.03 63 1 0.01 0.01 0.00 0.04 0.04 0.02 -0.01 0.00 -0.02 64 1 0.00 0.01 0.02 0.00 0.03 0.10 -0.03 0.00 -0.11 65 6 0.01 0.01 -0.01 0.01 0.00 0.04 0.01 0.00 -0.02 66 6 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.03 -0.02 67 6 0.04 0.08 -0.04 0.02 0.09 0.03 0.03 0.02 -0.04 68 1 0.25 0.03 -0.31 -0.19 0.15 0.11 0.07 0.01 -0.11 69 1 -0.09 -0.12 0.11 0.15 0.27 -0.06 0.01 -0.01 -0.03 70 1 0.00 0.43 0.05 0.11 -0.10 0.02 0.05 0.09 -0.01 71 6 0.04 0.08 0.04 0.01 -0.05 0.03 0.04 0.07 0.02 72 1 -0.10 -0.07 -0.11 -0.02 -0.09 0.02 0.09 0.12 0.06 73 1 0.30 -0.02 0.24 0.05 -0.06 0.00 -0.01 0.08 0.08 74 1 0.00 0.42 0.05 0.00 -0.04 0.04 0.10 0.07 -0.03 75 6 0.06 -0.03 0.01 -0.03 0.00 -0.01 -0.10 0.03 -0.05 76 1 0.08 0.02 -0.02 -0.04 -0.09 0.01 -0.17 0.25 0.00 77 1 0.12 -0.06 0.04 -0.10 0.04 -0.05 0.02 -0.03 0.03 78 1 0.01 -0.07 0.04 0.04 0.05 0.00 -0.25 -0.06 -0.21 79 6 0.05 -0.03 -0.02 -0.02 0.00 0.01 -0.12 0.08 0.05 80 1 -0.02 0.02 0.06 -0.05 0.02 0.04 -0.14 0.10 0.04 81 1 0.10 -0.19 -0.01 -0.04 -0.03 0.00 -0.22 0.14 0.01 82 1 0.11 0.04 -0.16 0.00 0.02 0.01 -0.07 0.10 0.19 83 6 -0.03 -0.04 0.00 -0.02 -0.03 -0.01 -0.02 -0.04 0.00 84 1 -0.03 -0.09 -0.01 -0.01 0.00 0.00 -0.04 -0.12 -0.04 85 1 -0.01 -0.04 -0.01 -0.01 -0.09 -0.01 0.01 -0.01 -0.03 86 1 -0.06 -0.03 0.04 -0.05 -0.01 -0.07 -0.05 -0.04 0.09 87 6 -0.03 0.04 0.01 0.02 -0.03 0.00 0.08 -0.10 0.00 88 1 -0.05 0.01 0.11 0.05 0.00 0.02 0.20 -0.02 0.11 89 1 -0.11 0.12 -0.02 0.01 -0.03 0.00 0.01 -0.10 -0.04 90 1 0.02 0.03 -0.04 0.03 -0.06 -0.01 0.16 -0.24 -0.06 40 41 42 A A A Frequencies -- 304.2173 308.6501 324.4026 Red. masses -- 1.3934 2.2357 2.4737 Frc consts -- 0.0760 0.1255 0.1534 IR Inten -- 4.5727 3.1962 4.5361 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.01 -0.01 -0.03 0.02 0.01 -0.01 0.01 -0.03 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 0.01 0.00 -0.01 -0.05 -0.08 0.05 0.02 0.01 4 8 0.00 0.01 -0.02 -0.02 0.01 0.02 0.02 0.03 0.03 5 7 -0.01 -0.01 0.01 0.00 0.00 -0.06 -0.03 0.01 -0.01 6 7 0.01 0.01 -0.03 0.00 0.00 0.01 -0.02 -0.01 -0.01 7 6 0.02 0.00 0.00 0.01 -0.03 0.02 0.04 0.01 -0.03 8 6 0.02 0.00 -0.01 -0.01 -0.02 0.05 0.03 0.02 -0.03 9 6 0.04 -0.04 0.01 -0.03 0.02 -0.03 0.06 -0.01 0.06 10 1 0.07 -0.05 0.01 -0.07 0.03 -0.07 0.11 -0.01 0.13 11 6 0.02 -0.07 0.00 -0.01 0.05 -0.05 0.03 -0.04 0.00 12 6 -0.01 -0.06 -0.01 0.04 0.04 0.03 0.01 -0.04 -0.06 13 1 -0.03 -0.08 -0.02 0.07 0.06 0.04 -0.01 -0.05 -0.12 14 6 0.00 -0.02 0.01 0.05 0.00 0.04 0.02 -0.02 -0.01 15 6 -0.01 -0.01 0.02 0.02 -0.01 -0.04 0.01 -0.01 0.08 16 1 0.00 -0.02 0.04 -0.01 0.00 -0.09 0.06 -0.03 0.20 17 6 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.04 0.01 0.00 18 1 0.01 -0.01 -0.01 -0.03 -0.01 -0.05 -0.07 0.02 0.01 19 6 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.02 0.04 -0.03 20 1 0.01 0.01 0.02 0.00 -0.02 -0.02 -0.08 0.04 -0.09 21 1 -0.01 -0.01 0.02 -0.01 0.08 -0.02 0.05 0.10 -0.07 22 6 0.00 0.01 -0.01 0.04 -0.03 0.05 0.04 -0.01 0.04 23 1 -0.02 0.03 -0.01 0.16 -0.13 0.01 0.14 -0.11 0.01 24 1 -0.01 0.00 -0.04 0.06 0.00 0.19 0.08 0.04 0.16 25 6 0.01 0.01 0.00 -0.04 -0.04 -0.06 -0.03 -0.05 -0.05 26 1 0.02 0.00 0.03 -0.09 0.02 -0.22 -0.04 0.00 -0.18 27 1 0.03 0.03 0.00 -0.11 -0.22 -0.04 -0.09 -0.18 -0.04 28 6 0.00 0.00 0.00 0.01 0.01 0.06 -0.01 -0.02 0.05 29 1 0.00 -0.01 0.00 0.08 0.03 0.15 0.03 -0.04 0.09 30 1 0.00 -0.02 0.00 -0.10 0.04 0.12 -0.08 0.00 0.08 31 6 -0.01 0.00 -0.01 0.03 0.01 -0.01 -0.02 -0.01 0.02 32 1 -0.01 0.01 -0.01 0.10 0.04 -0.03 -0.01 0.02 0.02 33 6 0.01 0.01 0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.02 34 1 0.01 0.01 0.02 0.01 -0.02 0.06 -0.03 -0.01 -0.01 35 6 0.01 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.03 36 6 0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.01 0.02 0.02 37 1 0.03 -0.02 0.00 -0.02 -0.01 -0.05 0.00 0.02 0.06 38 6 0.00 -0.02 -0.02 -0.01 -0.01 0.00 0.01 0.03 0.02 39 6 -0.01 -0.02 0.00 -0.01 -0.01 0.03 0.02 0.02 -0.03 40 1 -0.02 -0.02 -0.01 -0.01 -0.02 0.06 0.03 0.03 -0.06 41 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.03 -0.01 -0.01 42 6 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.00 -0.01 43 8 0.01 -0.01 0.00 -0.05 0.01 0.03 -0.04 0.00 0.00 44 1 0.00 -0.03 -0.04 -0.01 -0.01 0.01 0.01 0.03 0.06 45 1 0.02 -0.09 0.00 -0.03 0.07 -0.12 0.04 -0.05 0.00 46 6 0.01 0.00 0.02 0.01 0.01 0.03 0.01 0.02 0.06 47 6 0.00 0.00 0.01 -0.01 0.03 0.02 -0.01 0.05 0.04 48 1 0.02 -0.01 0.04 -0.01 -0.01 0.06 -0.01 -0.01 0.11 49 1 0.01 0.00 0.02 0.01 0.02 0.01 0.00 0.04 0.02 50 6 0.00 -0.01 0.02 -0.03 -0.02 0.06 -0.02 -0.03 0.11 51 1 0.00 -0.01 0.02 -0.03 -0.02 0.12 -0.02 -0.02 0.18 52 1 0.00 -0.01 0.01 -0.05 -0.07 0.04 -0.01 -0.12 0.05 53 1 0.00 -0.01 0.02 -0.04 -0.03 0.05 -0.02 -0.06 0.14 54 6 0.00 0.00 0.00 0.03 -0.02 -0.02 0.03 -0.02 -0.01 55 6 0.00 0.00 -0.01 0.01 -0.03 -0.04 0.01 -0.03 -0.04 56 6 0.00 0.00 -0.01 0.04 0.00 -0.04 0.03 0.00 -0.05 57 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.03 58 1 0.00 0.00 -0.01 0.00 -0.05 -0.03 0.00 -0.05 -0.04 59 6 0.00 0.00 0.00 0.03 0.02 0.00 0.03 0.02 -0.01 60 1 0.00 0.00 -0.02 0.05 0.00 -0.06 0.05 0.00 -0.07 61 6 0.00 0.00 0.01 0.01 0.01 0.03 0.01 0.01 0.04 62 1 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 -0.03 63 1 0.00 0.00 0.00 0.04 0.04 0.01 0.03 0.03 0.01 64 1 0.01 0.00 0.02 0.01 0.03 0.08 0.01 0.03 0.10 65 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.02 -0.02 0.00 66 6 0.00 0.01 0.00 0.01 -0.01 0.03 -0.01 0.02 -0.02 67 6 0.00 0.01 0.00 0.03 0.02 -0.03 0.01 0.00 0.01 68 1 0.06 -0.01 -0.07 0.01 0.02 -0.04 -0.01 0.00 0.01 69 1 -0.04 -0.05 0.04 0.04 0.03 -0.05 0.02 0.01 0.04 70 1 -0.02 0.11 0.02 0.06 0.01 -0.01 -0.01 0.00 0.01 71 6 -0.01 -0.01 0.01 0.03 0.05 0.01 0.01 -0.03 -0.01 72 1 -0.11 -0.12 -0.09 0.07 0.09 0.03 0.01 -0.03 0.00 73 1 0.17 -0.08 0.08 -0.02 0.06 0.05 0.00 -0.02 -0.04 74 1 -0.07 0.17 0.04 0.07 0.03 -0.02 0.00 -0.06 0.00 75 6 -0.03 0.03 -0.02 -0.01 0.06 0.02 -0.06 -0.02 -0.04 76 1 -0.08 0.38 0.00 -0.03 0.05 0.03 -0.11 -0.10 0.01 77 1 0.21 -0.11 0.10 -0.04 0.08 0.04 -0.12 0.01 -0.12 78 1 -0.30 -0.15 -0.19 0.01 0.08 -0.02 -0.02 0.01 -0.04 79 6 -0.03 0.05 0.02 0.03 -0.03 0.01 -0.08 0.06 0.04 80 1 0.16 -0.08 -0.19 0.23 -0.16 -0.19 -0.27 0.19 0.24 81 1 -0.11 0.41 0.01 0.02 0.29 0.03 -0.14 -0.20 -0.01 82 1 -0.21 -0.13 0.28 -0.16 -0.21 0.18 0.12 0.24 -0.04 83 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 84 1 0.03 0.07 0.03 0.02 -0.01 0.00 -0.05 -0.15 -0.05 85 1 -0.02 0.00 0.02 -0.01 -0.02 0.00 0.03 -0.05 -0.04 86 1 0.02 0.03 -0.06 -0.01 0.00 -0.01 -0.06 -0.07 0.08 87 6 -0.04 0.04 0.00 0.05 -0.04 -0.02 -0.04 0.04 0.00 88 1 -0.08 0.01 0.00 0.04 -0.01 -0.24 -0.04 0.02 0.08 89 1 -0.04 0.06 0.00 0.20 -0.17 0.04 -0.11 0.08 -0.03 90 1 -0.05 0.07 0.01 -0.07 0.04 0.09 0.01 0.02 -0.06 43 44 45 A A A Frequencies -- 328.8595 330.4398 345.0162 Red. masses -- 3.5689 2.5719 2.5567 Frc consts -- 0.2274 0.1655 0.1793 IR Inten -- 16.1598 1.1302 6.1961 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.05 -0.01 -0.01 -0.03 0.01 0.04 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.09 0.12 0.01 -0.01 -0.01 0.01 0.00 -0.08 4 8 -0.07 -0.01 0.01 0.03 0.02 0.06 -0.04 0.00 0.01 5 7 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 6 7 0.04 0.02 -0.04 -0.02 -0.01 0.01 0.01 0.02 -0.01 7 6 -0.03 0.01 0.01 0.01 0.00 0.01 0.03 0.01 -0.01 8 6 -0.03 -0.02 -0.02 0.01 0.01 0.01 0.04 0.02 0.01 9 6 -0.01 -0.01 0.05 -0.01 0.00 -0.05 0.04 -0.05 -0.06 10 1 0.00 -0.01 0.10 -0.02 -0.01 -0.11 0.07 -0.07 -0.12 11 6 -0.02 -0.01 0.04 0.01 -0.01 0.01 0.03 -0.09 -0.02 12 6 -0.06 -0.01 -0.04 0.02 0.00 0.04 0.03 -0.07 0.05 13 1 -0.08 -0.02 -0.08 0.03 0.00 0.08 0.02 -0.09 0.11 14 6 -0.05 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.00 15 6 0.03 0.00 0.06 -0.03 0.00 -0.06 -0.02 -0.02 -0.05 16 1 0.10 0.00 0.17 -0.06 0.00 -0.13 -0.05 -0.02 -0.12 17 6 0.06 -0.02 0.01 0.00 0.00 0.03 0.01 -0.02 0.02 18 1 0.06 -0.03 0.01 0.01 -0.02 0.02 0.01 -0.02 0.02 19 6 0.05 -0.04 -0.01 -0.01 0.00 0.05 0.01 -0.04 0.00 20 1 0.03 -0.06 -0.03 0.04 0.02 0.12 0.01 -0.03 0.00 21 1 0.07 -0.07 -0.02 -0.09 -0.07 0.09 0.01 -0.07 0.00 22 6 -0.02 -0.02 -0.01 -0.05 0.04 -0.05 0.00 -0.04 -0.02 23 1 -0.04 0.01 0.00 -0.19 0.18 -0.01 -0.01 -0.03 -0.01 24 1 -0.05 -0.05 -0.03 -0.07 0.00 -0.23 0.00 -0.05 -0.03 25 6 -0.01 0.04 0.01 0.05 0.05 0.06 0.02 -0.01 0.00 26 1 -0.04 0.04 0.04 0.11 -0.03 0.26 0.00 -0.01 0.04 27 1 -0.01 0.06 0.01 0.13 0.26 0.05 0.04 0.02 0.00 28 6 0.02 0.06 -0.02 -0.01 -0.02 -0.08 0.02 0.00 -0.02 29 1 0.00 0.07 -0.04 -0.10 -0.04 -0.18 0.00 -0.02 -0.05 30 1 0.05 0.08 -0.03 0.13 -0.04 -0.15 0.06 0.00 -0.04 31 6 0.05 0.02 0.00 -0.03 -0.02 0.00 0.01 0.01 0.01 32 1 0.03 0.03 0.01 -0.07 -0.06 0.01 -0.01 0.01 0.02 33 6 0.04 0.01 0.06 -0.01 -0.01 0.11 0.01 0.00 0.02 34 1 0.07 -0.01 0.15 -0.01 0.00 0.25 0.03 -0.01 0.06 35 6 -0.01 -0.03 0.01 0.01 0.01 0.00 -0.03 -0.02 0.00 36 6 -0.01 -0.08 -0.04 0.00 0.03 -0.08 -0.03 -0.03 -0.01 37 1 0.02 -0.09 -0.08 -0.01 0.04 -0.16 -0.03 -0.03 -0.02 38 6 -0.02 -0.10 -0.02 0.02 0.02 0.01 -0.03 -0.03 0.00 39 6 -0.06 -0.07 0.04 0.04 0.00 0.09 -0.04 -0.02 0.02 40 1 -0.10 -0.10 0.09 0.06 0.00 0.19 -0.05 -0.03 0.03 41 6 -0.08 0.01 0.00 0.03 0.00 -0.03 -0.04 0.00 0.00 42 6 -0.07 0.00 -0.01 0.03 0.01 -0.01 -0.04 -0.01 0.00 43 8 0.04 0.00 -0.04 -0.05 0.03 -0.01 0.00 -0.04 0.02 44 1 -0.02 -0.13 -0.04 0.01 0.03 0.00 -0.03 -0.03 0.00 45 1 -0.02 -0.02 0.07 0.01 -0.01 0.01 0.03 -0.11 -0.03 46 6 0.01 0.01 0.05 0.00 0.02 0.03 0.02 -0.02 0.00 47 6 0.00 0.04 0.05 -0.01 0.06 0.03 0.02 -0.05 0.00 48 1 -0.01 -0.01 0.08 -0.05 0.00 0.05 0.06 -0.01 0.01 49 1 0.00 0.04 0.03 -0.02 0.06 0.00 0.04 -0.06 0.03 50 6 -0.01 -0.03 0.10 -0.02 -0.03 0.10 0.01 0.01 -0.05 51 1 -0.02 -0.01 0.16 -0.04 -0.01 0.18 0.03 0.00 -0.11 52 1 0.02 -0.09 0.05 0.00 -0.11 0.04 -0.01 0.07 -0.01 53 1 -0.01 -0.06 0.14 -0.03 -0.06 0.14 0.02 0.04 -0.09 54 6 0.02 -0.01 -0.01 0.03 -0.03 -0.01 -0.02 0.02 0.01 55 6 0.00 -0.02 -0.03 0.01 -0.03 -0.03 -0.01 0.02 0.01 56 6 0.02 0.00 -0.04 0.04 -0.01 -0.04 -0.02 0.01 0.02 57 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.01 0.01 0.01 58 1 -0.01 -0.03 -0.03 0.00 -0.06 -0.02 0.00 0.04 0.01 59 6 0.01 0.01 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 60 1 0.02 0.00 -0.06 0.06 0.00 -0.06 -0.04 0.00 0.03 61 6 0.01 0.01 0.03 0.01 0.02 0.02 0.00 -0.01 -0.01 62 1 -0.02 -0.01 -0.04 -0.03 -0.02 -0.03 0.02 0.01 0.02 63 1 0.02 0.02 0.01 0.04 0.04 0.01 -0.02 -0.03 -0.01 64 1 0.01 0.01 0.08 0.00 0.03 0.07 0.01 -0.02 -0.03 65 6 -0.03 0.04 0.00 0.01 -0.02 -0.04 0.00 0.00 0.00 66 6 -0.03 -0.04 -0.03 0.00 0.01 0.02 0.01 0.04 0.03 67 6 0.06 0.04 -0.07 -0.01 -0.09 -0.02 0.06 0.03 -0.05 68 1 0.01 0.06 -0.08 0.11 -0.13 -0.01 -0.02 0.06 -0.04 69 1 0.08 0.10 -0.19 -0.07 -0.18 0.03 0.10 0.11 -0.13 70 1 0.17 -0.01 -0.03 -0.07 -0.02 -0.03 0.15 -0.04 -0.02 71 6 0.07 0.09 0.06 -0.01 0.05 -0.03 0.06 0.04 0.04 72 1 0.18 0.19 0.20 0.03 0.11 -0.04 0.16 0.14 0.16 73 1 -0.08 0.13 0.10 -0.09 0.07 -0.01 -0.08 0.09 0.06 74 1 0.21 0.00 -0.05 -0.01 0.02 -0.03 0.17 -0.07 -0.04 75 6 0.01 -0.06 -0.01 -0.02 0.04 0.01 -0.09 0.08 -0.01 76 1 0.05 -0.07 -0.05 -0.04 -0.01 0.03 -0.16 -0.16 0.07 77 1 0.03 -0.07 0.01 -0.08 0.07 -0.01 -0.30 0.19 -0.14 78 1 0.01 -0.07 0.04 0.03 0.08 -0.01 0.10 0.22 -0.02 79 6 -0.03 0.01 -0.04 0.00 -0.02 0.02 -0.03 0.01 0.07 80 1 -0.12 0.06 -0.01 0.03 -0.03 0.02 -0.12 0.07 0.22 81 1 -0.02 -0.07 -0.04 0.00 -0.01 0.02 -0.08 -0.17 0.04 82 1 0.04 0.08 -0.08 -0.02 -0.04 0.02 0.06 0.09 0.00 83 6 0.04 0.13 0.00 -0.02 -0.07 -0.03 0.01 0.01 -0.01 84 1 0.06 0.21 0.04 0.00 -0.08 -0.02 -0.03 -0.01 -0.04 85 1 0.01 0.14 0.03 -0.02 -0.11 -0.02 0.04 0.04 -0.04 86 1 0.12 0.11 -0.06 -0.07 -0.05 -0.03 0.01 0.01 0.03 87 6 0.03 -0.08 0.01 -0.01 0.02 0.01 -0.08 0.09 0.02 88 1 0.08 -0.04 0.04 -0.01 0.01 0.05 -0.17 0.03 -0.11 89 1 0.03 -0.08 0.01 -0.05 0.04 -0.01 0.02 0.08 0.06 90 1 0.04 -0.16 0.01 0.02 0.01 -0.02 -0.17 0.20 0.10 46 47 48 A A A Frequencies -- 348.5238 350.2834 356.4007 Red. masses -- 3.2087 3.5601 3.0004 Frc consts -- 0.2296 0.2574 0.2245 IR Inten -- 1.1877 9.6599 31.2992 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 0.07 0.04 0.02 0.07 -0.02 -0.03 0.04 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.02 -0.01 -0.05 0.10 0.04 0.02 0.04 0.00 4 8 0.00 0.06 0.00 -0.01 0.01 0.01 0.00 0.08 0.00 5 7 -0.03 0.01 -0.03 0.05 -0.03 0.02 -0.04 0.03 -0.02 6 7 -0.02 0.00 -0.04 0.01 0.05 -0.07 -0.02 -0.03 0.06 7 6 0.02 0.00 0.00 -0.04 0.02 -0.01 0.02 0.02 -0.05 8 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.03 9 6 0.02 0.03 0.08 -0.02 -0.02 -0.03 0.00 0.06 -0.05 10 1 0.03 0.04 0.16 -0.01 -0.02 -0.06 -0.02 0.07 -0.04 11 6 0.01 0.04 -0.03 -0.02 -0.02 0.04 0.02 0.08 0.00 12 6 0.01 0.03 -0.07 -0.06 -0.01 0.03 0.03 0.07 0.01 13 1 0.00 0.03 -0.15 -0.07 -0.02 0.08 0.07 0.09 0.06 14 6 0.03 0.01 0.03 -0.07 0.01 -0.04 0.01 0.02 -0.05 15 6 0.02 0.01 0.08 0.02 -0.01 -0.01 -0.02 0.01 0.00 16 1 0.05 -0.01 0.15 0.06 0.01 0.01 -0.01 0.00 0.06 17 6 -0.02 0.00 -0.09 0.07 -0.04 0.06 -0.05 0.00 0.07 18 1 0.06 0.01 -0.13 0.04 -0.03 0.07 -0.08 -0.02 0.08 19 6 -0.05 -0.03 0.05 0.06 -0.10 -0.06 -0.05 -0.01 0.02 20 1 0.08 -0.04 0.18 -0.03 -0.08 -0.15 -0.05 0.03 0.03 21 1 -0.21 -0.02 0.12 0.18 -0.13 -0.11 -0.05 -0.05 0.02 22 6 -0.01 -0.04 -0.02 0.03 -0.11 -0.01 -0.03 -0.01 -0.03 23 1 -0.03 -0.01 -0.01 0.07 -0.17 -0.02 -0.11 0.04 0.00 24 1 0.02 -0.02 -0.07 0.01 -0.12 0.07 0.00 0.00 -0.13 25 6 0.03 -0.09 0.02 0.00 -0.02 -0.03 0.04 -0.06 0.04 26 1 0.04 -0.10 0.05 -0.08 0.03 -0.05 0.08 -0.10 0.12 27 1 0.07 -0.06 0.01 -0.02 -0.08 -0.03 0.07 0.05 0.03 28 6 0.00 -0.10 0.02 0.06 0.05 0.01 0.00 -0.09 -0.06 29 1 0.07 -0.06 0.10 0.04 0.02 -0.03 -0.11 -0.13 -0.19 30 1 -0.09 -0.20 0.06 0.08 0.10 0.00 0.15 -0.08 -0.13 31 6 -0.03 -0.03 -0.11 0.04 0.04 0.05 -0.05 -0.05 0.06 32 1 0.02 0.00 -0.13 -0.02 0.09 0.07 -0.10 -0.10 0.08 33 6 0.00 0.00 0.08 0.00 0.04 0.03 -0.01 -0.01 -0.02 34 1 -0.01 0.00 0.13 0.03 0.02 0.15 -0.05 0.01 -0.02 35 6 0.01 0.02 0.07 -0.05 0.02 -0.01 0.02 0.03 -0.07 36 6 0.00 0.02 -0.06 -0.07 0.09 0.01 0.05 -0.02 0.04 37 1 0.00 0.03 -0.17 -0.12 0.10 0.02 0.09 -0.04 0.12 38 6 -0.01 0.01 -0.04 -0.05 0.11 0.02 0.02 -0.05 0.02 39 6 0.00 -0.01 0.10 -0.01 0.09 0.02 -0.03 -0.03 -0.07 40 1 0.01 -0.02 0.18 0.03 0.11 0.04 -0.05 -0.04 -0.11 41 6 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.02 42 6 0.00 0.01 0.03 -0.02 0.00 -0.02 0.00 0.03 -0.04 43 8 0.05 -0.01 0.02 0.00 -0.04 0.00 0.02 -0.07 -0.01 44 1 -0.01 0.01 -0.11 -0.06 0.14 0.03 0.03 -0.09 0.09 45 1 0.00 0.04 -0.06 -0.01 -0.04 0.09 0.03 0.09 0.04 46 6 0.02 -0.02 0.01 0.01 -0.01 0.01 0.03 -0.01 0.06 47 6 0.02 -0.06 -0.01 0.01 -0.02 0.01 0.01 -0.03 0.03 48 1 0.08 -0.02 0.03 0.03 -0.01 0.03 0.08 -0.02 0.11 49 1 0.03 -0.06 0.01 0.03 -0.03 0.03 0.04 -0.05 0.06 50 6 0.02 0.02 -0.07 0.01 0.00 0.00 0.02 0.00 0.01 51 1 0.03 0.00 -0.14 0.01 -0.01 -0.01 0.04 -0.01 -0.01 52 1 -0.01 0.09 -0.02 0.00 0.01 0.01 0.02 0.01 0.02 53 1 0.02 0.05 -0.11 0.01 0.01 -0.01 0.03 0.02 0.02 54 6 -0.03 0.02 0.01 0.00 0.01 0.00 -0.01 0.01 0.01 55 6 -0.01 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 56 6 -0.04 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 57 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 58 1 -0.01 0.05 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 59 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 60 1 -0.05 0.00 0.03 -0.01 0.00 0.01 -0.02 0.00 -0.01 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 62 1 0.03 0.02 0.01 0.01 0.00 0.00 0.02 0.01 -0.01 63 1 -0.03 -0.04 -0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.02 64 1 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.04 65 6 0.01 -0.02 -0.03 0.02 -0.05 -0.01 0.00 -0.01 0.02 66 6 -0.01 -0.02 -0.02 -0.01 -0.03 0.01 0.00 -0.03 0.00 67 6 0.03 -0.09 -0.04 0.02 -0.02 -0.01 0.01 0.07 0.01 68 1 0.17 -0.14 -0.08 0.07 -0.03 -0.07 -0.08 0.10 -0.03 69 1 -0.06 -0.20 -0.04 -0.01 -0.07 0.04 0.07 0.14 0.02 70 1 0.01 -0.01 -0.03 0.00 0.06 0.01 0.05 0.06 0.03 71 6 0.01 0.07 0.00 0.02 -0.05 -0.01 0.04 -0.08 0.01 72 1 0.05 0.13 -0.01 -0.03 -0.12 -0.05 -0.01 -0.15 0.03 73 1 -0.05 0.08 0.07 0.12 -0.09 0.03 0.13 -0.10 0.00 74 1 0.04 0.08 -0.02 0.00 0.04 0.01 0.04 -0.04 0.01 75 6 0.00 -0.06 -0.02 0.01 0.02 0.02 -0.02 0.00 -0.01 76 1 0.00 0.01 -0.03 0.03 0.08 0.00 -0.06 0.12 0.01 77 1 0.07 -0.11 -0.01 0.03 0.02 0.09 0.04 -0.03 0.04 78 1 -0.08 -0.12 -0.02 0.00 0.01 -0.02 -0.10 -0.04 -0.09 79 6 -0.04 0.05 0.00 0.01 -0.07 -0.02 -0.03 -0.07 0.03 80 1 -0.13 0.10 0.03 0.12 -0.14 -0.11 0.01 -0.08 0.07 81 1 -0.06 -0.02 -0.02 0.03 0.07 0.00 -0.07 -0.06 0.02 82 1 0.05 0.12 0.00 -0.10 -0.16 0.03 -0.06 -0.09 0.05 83 6 -0.02 -0.06 -0.05 -0.07 -0.18 0.00 0.02 0.00 0.04 84 1 0.04 0.01 0.00 -0.01 -0.24 0.02 0.01 -0.06 0.02 85 1 -0.06 -0.19 -0.02 -0.10 -0.31 0.02 0.02 0.06 0.04 86 1 -0.09 -0.02 -0.18 -0.23 -0.12 -0.04 0.04 -0.02 0.11 87 6 0.03 -0.05 -0.03 0.02 -0.06 0.03 0.08 -0.08 0.03 88 1 0.06 -0.02 -0.06 0.08 -0.02 0.16 0.12 -0.02 -0.21 89 1 0.05 -0.10 -0.02 -0.06 -0.01 0.00 0.32 -0.21 0.12 90 1 0.02 -0.06 -0.02 0.10 -0.16 -0.03 -0.08 -0.08 0.20 49 50 51 A A A Frequencies -- 359.8022 363.8674 375.3887 Red. masses -- 1.1734 1.1375 2.7361 Frc consts -- 0.0895 0.0887 0.2272 IR Inten -- 3.0370 0.0877 3.0473 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.03 0.01 -0.01 -0.01 0.01 -0.05 0.01 4 8 0.01 -0.01 0.00 0.00 0.01 0.02 -0.01 0.05 0.01 5 7 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.03 6 7 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 7 6 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.03 -0.03 0.10 8 6 -0.01 -0.01 -0.04 0.00 0.00 0.01 -0.02 -0.02 0.07 9 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.03 -0.01 0.05 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.01 0.03 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.00 -0.03 12 6 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 13 1 0.00 -0.01 0.05 0.01 0.00 -0.01 0.00 0.00 -0.10 14 6 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.04 -0.03 0.09 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.05 16 1 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.02 -0.17 17 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.02 18 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.04 -0.02 19 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.02 20 1 0.01 0.00 -0.01 -0.01 0.01 0.00 0.04 0.00 0.08 21 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.07 -0.02 0.05 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 23 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 24 1 0.00 0.00 0.02 0.01 0.01 0.00 0.01 -0.01 -0.04 25 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.03 0.02 0.00 26 1 -0.01 0.02 -0.02 0.01 0.00 0.00 0.03 0.00 0.06 27 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.07 0.00 28 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 29 1 0.01 0.02 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.03 30 1 -0.02 0.02 0.02 0.00 -0.01 0.00 0.03 0.01 -0.02 31 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 32 1 0.01 0.02 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 33 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.05 0.08 34 1 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.05 0.24 35 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.05 -0.08 36 6 -0.01 0.01 0.00 0.01 -0.01 0.03 0.00 0.02 -0.01 37 1 -0.01 0.02 0.00 0.02 -0.01 0.09 0.04 0.01 0.04 38 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.03 39 6 0.01 0.01 0.00 -0.01 0.00 -0.05 -0.04 0.00 0.00 40 1 0.01 0.02 0.01 -0.01 -0.01 -0.03 -0.05 -0.01 0.05 41 6 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.04 0.02 -0.05 42 6 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 0.05 -0.09 43 8 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 44 1 0.00 0.02 0.00 0.00 -0.01 0.04 -0.01 -0.04 0.11 45 1 0.00 -0.01 0.03 0.00 0.01 -0.01 -0.07 0.02 -0.13 46 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 47 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 48 1 -0.04 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.01 -0.02 49 1 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 50 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 -0.02 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 52 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 53 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 54 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 58 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 59 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 60 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 63 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 64 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 66 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 67 6 -0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 0.06 -0.02 68 1 0.04 -0.03 -0.02 0.05 0.00 -0.06 -0.08 0.10 -0.08 69 1 -0.04 -0.06 0.02 -0.04 -0.05 0.08 0.04 0.13 -0.02 70 1 -0.03 0.03 0.00 -0.05 0.11 0.02 0.04 0.07 0.01 71 6 -0.01 0.00 0.00 0.03 -0.01 0.01 0.08 -0.12 0.01 72 1 -0.02 -0.02 -0.01 0.08 0.05 0.09 0.00 -0.25 0.07 73 1 0.02 -0.01 0.00 -0.06 0.03 -0.03 0.24 -0.17 0.00 74 1 -0.01 0.01 0.00 0.08 -0.12 -0.03 0.12 -0.04 -0.03 75 6 0.03 -0.01 0.01 0.00 0.01 0.00 0.03 -0.06 0.02 76 1 0.05 0.14 -0.02 0.00 -0.04 0.00 0.08 -0.09 -0.03 77 1 0.15 -0.07 0.09 -0.05 0.04 -0.01 0.08 -0.09 0.00 78 1 -0.08 -0.09 -0.02 0.04 0.04 0.02 0.01 -0.09 0.12 79 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.03 0.13 -0.06 80 1 -0.13 0.10 0.10 0.00 0.01 -0.01 -0.09 0.19 -0.13 81 1 0.01 -0.16 -0.01 0.01 0.01 0.00 0.11 0.11 -0.02 82 1 0.11 0.14 -0.11 0.00 0.01 0.00 0.13 0.22 -0.08 83 6 -0.01 -0.01 0.00 0.01 -0.01 0.04 -0.02 -0.05 0.08 84 1 0.05 0.03 0.05 0.37 0.27 0.33 -0.05 -0.24 0.01 85 1 -0.06 -0.08 0.05 -0.30 -0.36 0.31 0.00 0.09 0.05 86 1 -0.03 0.00 -0.09 -0.05 0.07 -0.48 -0.04 -0.07 0.30 87 6 -0.02 0.01 0.03 -0.01 0.01 0.00 -0.05 0.01 -0.07 88 1 -0.12 -0.01 -0.46 0.00 0.00 0.07 -0.09 -0.01 -0.11 89 1 0.42 -0.16 0.21 -0.07 0.04 -0.03 -0.10 -0.04 -0.10 90 1 -0.35 0.20 0.35 0.04 -0.01 -0.05 -0.03 0.11 -0.12 52 53 54 A A A Frequencies -- 386.0706 390.5742 397.0945 Red. masses -- 3.0775 2.7747 3.5774 Frc consts -- 0.2703 0.2494 0.3324 IR Inten -- 2.9563 18.4972 3.0185 Atom AN X Y Z X Y Z X Y Z 1 25 0.04 -0.01 0.00 0.01 0.01 0.04 0.09 -0.02 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.04 -0.05 0.04 -0.01 0.01 0.00 -0.03 0.03 -0.07 4 8 0.01 0.06 -0.02 0.01 -0.05 0.02 0.01 -0.02 0.00 5 7 0.00 -0.02 0.02 -0.01 0.02 -0.02 -0.01 0.00 0.06 6 7 -0.01 0.02 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.04 7 6 0.01 -0.06 -0.06 -0.02 0.00 -0.08 -0.02 0.07 0.01 8 6 -0.06 -0.03 -0.04 0.00 0.00 -0.06 0.04 0.05 0.02 9 6 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.04 0.03 0.00 10 1 -0.08 0.01 0.02 0.04 -0.01 0.07 0.06 0.02 0.00 11 6 -0.02 0.02 0.05 0.02 -0.02 0.01 -0.01 0.00 -0.03 12 6 0.03 -0.01 -0.02 0.00 -0.01 -0.02 -0.05 0.03 0.02 13 1 0.09 0.03 0.02 -0.01 -0.02 0.02 -0.08 0.00 0.02 14 6 0.02 -0.06 -0.09 -0.01 0.01 -0.05 -0.04 0.06 0.05 15 6 0.03 -0.06 0.04 0.04 0.01 0.08 -0.05 0.06 0.00 16 1 0.05 -0.09 0.14 0.10 -0.01 0.22 -0.06 0.09 -0.07 17 6 -0.06 0.00 0.00 0.01 0.01 -0.09 -0.04 0.00 0.02 18 1 -0.05 0.03 0.00 0.07 0.03 -0.11 -0.03 0.04 0.02 19 6 -0.03 0.05 0.00 -0.01 0.00 0.02 -0.03 0.02 -0.01 20 1 -0.05 0.08 -0.01 0.07 -0.04 0.10 -0.05 0.04 -0.03 21 1 -0.03 0.08 -0.01 -0.12 0.01 0.07 0.00 0.02 -0.02 22 6 0.04 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 23 1 0.08 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.03 0.00 24 1 0.07 0.07 0.05 -0.01 0.00 -0.01 0.04 0.03 0.03 25 6 0.02 -0.01 -0.02 0.00 -0.02 0.01 0.01 -0.04 0.00 26 1 0.06 -0.03 -0.05 0.00 -0.02 0.02 0.03 -0.05 -0.03 27 1 0.02 -0.03 -0.02 0.00 -0.01 0.01 0.00 -0.06 0.00 28 6 -0.04 -0.05 0.03 0.00 -0.01 0.01 -0.03 -0.06 0.01 29 1 0.01 -0.08 0.08 0.05 0.02 0.08 -0.01 -0.08 0.03 30 1 -0.11 -0.09 0.06 -0.08 -0.07 0.04 -0.05 -0.08 0.02 31 6 -0.07 -0.01 -0.01 0.01 0.00 -0.09 -0.05 -0.02 0.00 32 1 -0.08 0.00 -0.01 0.07 0.01 -0.11 -0.07 -0.02 0.01 33 6 -0.01 0.07 -0.01 0.01 -0.03 0.12 0.00 0.05 0.01 34 1 -0.03 0.08 -0.03 0.04 -0.04 0.32 0.01 0.05 0.06 35 6 0.02 0.07 0.04 -0.02 -0.04 -0.06 -0.01 0.03 0.00 36 6 0.04 0.01 0.00 -0.03 -0.02 -0.05 0.00 0.00 0.00 37 1 0.10 -0.01 -0.02 -0.05 -0.01 -0.03 0.02 0.00 0.00 38 6 -0.02 -0.04 -0.02 0.01 0.00 0.02 -0.02 -0.02 0.00 39 6 -0.06 -0.03 0.02 0.03 0.00 0.02 -0.03 -0.01 0.00 40 1 -0.08 -0.05 0.01 0.05 0.00 0.12 -0.03 -0.02 0.01 41 6 -0.05 0.01 0.04 0.02 0.00 -0.08 -0.03 0.01 0.01 42 6 0.01 0.07 0.03 -0.01 -0.03 -0.10 0.00 0.02 0.00 43 8 0.00 0.01 0.00 0.01 0.01 0.03 -0.01 -0.06 0.02 44 1 -0.01 -0.09 -0.07 0.01 0.02 0.09 -0.02 -0.03 -0.01 45 1 0.00 0.08 0.14 0.03 -0.02 0.07 -0.01 -0.05 -0.08 46 6 -0.02 0.01 -0.03 -0.04 0.01 -0.06 -0.09 0.04 -0.16 47 6 0.00 0.02 0.00 0.00 0.02 0.00 0.01 0.05 0.04 48 1 -0.05 0.01 -0.05 -0.10 0.03 -0.13 -0.27 0.08 -0.35 49 1 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.02 0.05 0.05 50 6 -0.01 0.00 0.01 -0.03 0.01 0.00 -0.06 0.04 0.05 51 1 -0.02 0.01 0.02 -0.04 0.03 0.02 -0.11 0.07 0.11 52 1 -0.01 -0.01 0.00 -0.05 0.02 0.01 -0.10 0.03 0.06 53 1 -0.01 -0.01 0.01 -0.03 0.00 -0.03 -0.08 -0.03 -0.02 54 6 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.04 -0.08 55 6 0.00 -0.01 0.00 0.01 -0.02 0.02 0.04 -0.04 0.09 56 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.04 -0.02 -0.03 57 6 0.00 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.02 58 1 0.00 -0.02 0.01 0.01 -0.02 0.03 0.05 -0.06 0.19 59 6 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.02 0.09 60 1 0.02 0.00 0.02 0.03 0.00 0.02 0.07 -0.01 -0.05 61 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.07 62 1 -0.01 0.00 0.02 -0.01 -0.01 0.02 -0.06 -0.02 -0.03 63 1 0.01 0.01 0.00 0.01 0.02 0.03 0.07 0.05 0.20 64 1 -0.01 0.01 -0.03 -0.02 0.01 -0.06 -0.05 0.03 -0.16 65 6 -0.04 -0.01 0.01 0.01 0.01 -0.04 -0.04 0.01 0.01 66 6 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 0.02 0.00 67 6 0.07 -0.04 -0.08 -0.09 0.10 0.04 0.03 -0.02 -0.05 68 1 0.10 -0.05 -0.10 -0.21 0.14 0.05 0.08 -0.04 -0.08 69 1 0.04 -0.05 -0.21 -0.01 0.17 0.16 0.00 -0.05 -0.14 70 1 0.19 -0.06 -0.01 -0.18 0.08 -0.01 0.12 -0.01 0.00 71 6 0.05 -0.04 0.05 0.02 -0.03 -0.05 0.03 -0.02 0.05 72 1 0.03 -0.09 0.11 0.00 -0.08 -0.02 0.04 -0.04 0.12 73 1 0.12 -0.07 0.10 0.06 -0.04 -0.10 0.04 -0.03 0.06 74 1 0.12 0.02 -0.01 0.02 -0.06 -0.05 0.10 -0.03 -0.01 75 6 0.06 0.15 0.03 0.01 0.07 -0.01 -0.05 -0.10 -0.04 76 1 0.15 0.09 -0.05 0.01 0.07 -0.02 -0.13 -0.11 0.04 77 1 -0.06 0.25 0.15 -0.04 0.11 0.03 0.00 -0.15 -0.17 78 1 0.21 0.27 0.04 0.06 0.12 -0.06 -0.13 -0.16 -0.04 79 6 0.01 -0.04 -0.06 -0.02 -0.07 0.01 -0.01 -0.05 0.06 80 1 0.07 -0.07 -0.09 0.05 -0.11 0.06 0.05 -0.08 0.11 81 1 0.09 -0.02 -0.03 -0.06 -0.07 -0.01 -0.09 -0.02 0.02 82 1 -0.04 -0.08 -0.13 -0.08 -0.12 0.01 -0.06 -0.09 0.11 83 6 -0.05 -0.02 -0.02 0.05 0.02 0.10 -0.04 0.02 -0.01 84 1 -0.10 -0.05 -0.06 0.09 -0.10 0.09 -0.05 0.03 -0.01 85 1 0.00 -0.02 -0.06 0.00 0.19 0.14 -0.03 -0.01 -0.02 86 1 -0.09 -0.01 0.03 0.11 -0.02 0.25 -0.05 0.02 -0.02 87 6 -0.04 0.02 0.09 0.00 0.02 0.07 0.07 -0.01 -0.04 88 1 -0.05 -0.01 0.23 0.01 0.01 0.15 0.13 0.04 -0.08 89 1 -0.05 0.18 0.10 0.01 0.12 0.08 0.07 -0.10 -0.06 90 1 -0.03 -0.07 0.10 0.00 -0.07 0.09 0.10 -0.02 -0.06 55 56 57 A A A Frequencies -- 400.7013 405.0906 421.1783 Red. masses -- 3.9506 3.5453 3.2018 Frc consts -- 0.3737 0.3428 0.3346 IR Inten -- 50.6093 6.7402 12.2548 Atom AN X Y Z X Y Z X Y Z 1 25 0.10 0.00 -0.04 0.05 0.09 -0.02 -0.03 -0.01 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.04 -0.02 0.02 0.04 0.01 0.01 -0.02 0.01 4 8 0.02 -0.05 0.04 0.00 -0.02 0.00 0.00 0.03 0.01 5 7 0.05 -0.01 0.17 0.00 0.00 -0.02 0.03 -0.01 0.09 6 7 -0.02 0.01 -0.11 -0.03 0.02 -0.03 -0.03 -0.01 -0.10 7 6 0.00 0.04 0.03 0.03 -0.04 0.00 0.01 -0.01 0.03 8 6 0.00 0.02 0.01 -0.03 -0.04 0.03 0.00 0.00 -0.01 9 6 -0.01 0.02 -0.02 -0.05 -0.01 0.00 -0.01 0.01 -0.01 10 1 0.00 0.00 -0.07 -0.06 0.00 -0.02 -0.02 0.01 -0.04 11 6 -0.02 0.00 0.02 -0.03 0.01 0.01 0.01 0.01 0.02 12 6 -0.04 0.01 0.02 0.02 -0.01 0.01 0.01 0.00 -0.02 13 1 -0.04 0.00 0.01 0.06 0.02 0.03 0.01 0.01 -0.05 14 6 -0.03 0.02 0.02 0.02 -0.06 -0.02 0.01 -0.01 0.00 15 6 -0.05 0.02 -0.05 0.02 -0.07 0.00 -0.02 0.00 -0.03 16 1 -0.15 0.05 -0.30 0.02 -0.08 0.04 -0.09 0.00 -0.16 17 6 -0.05 0.03 0.02 -0.06 0.00 0.06 0.02 0.00 0.04 18 1 -0.03 0.15 0.01 -0.11 0.01 0.07 0.02 0.04 0.03 19 6 -0.05 0.07 -0.03 -0.06 0.01 0.01 0.02 0.01 -0.03 20 1 -0.10 0.09 -0.09 -0.08 0.05 0.00 -0.05 0.02 -0.11 21 1 0.02 0.13 -0.07 -0.05 0.00 0.00 0.12 0.02 -0.07 22 6 0.02 0.03 0.03 0.01 -0.02 -0.01 0.01 0.01 0.01 23 1 0.07 -0.04 0.02 0.02 -0.04 -0.01 0.04 -0.02 0.01 24 1 0.07 0.09 0.09 0.06 0.02 0.00 0.00 0.01 0.05 25 6 0.00 -0.04 -0.02 0.03 -0.04 0.00 -0.01 0.01 -0.01 26 1 0.04 -0.05 -0.09 0.03 -0.04 0.00 -0.01 0.02 -0.05 27 1 -0.03 -0.10 -0.01 0.04 -0.03 -0.01 -0.03 -0.03 -0.01 28 6 -0.07 -0.08 0.04 0.01 -0.04 -0.02 -0.03 0.00 0.02 29 1 0.02 -0.09 0.13 -0.04 -0.10 -0.09 0.01 -0.01 0.06 30 1 -0.17 -0.13 0.09 0.08 -0.03 -0.05 -0.08 0.00 0.05 31 6 -0.08 -0.03 -0.03 -0.05 0.01 0.05 -0.02 0.00 0.00 32 1 -0.11 0.00 -0.02 -0.11 0.02 0.07 -0.08 0.04 0.02 33 6 -0.01 0.00 0.06 -0.02 -0.04 -0.01 -0.02 -0.01 0.03 34 1 0.02 -0.01 0.22 0.02 -0.07 0.03 -0.02 -0.01 0.14 35 6 -0.02 -0.02 -0.01 -0.03 -0.06 0.00 0.01 0.00 0.00 36 6 -0.02 -0.03 -0.02 -0.04 -0.06 0.01 0.01 -0.01 -0.01 37 1 -0.02 -0.03 -0.04 -0.05 -0.05 0.02 0.02 -0.01 -0.01 38 6 -0.01 -0.02 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 39 6 0.02 -0.03 0.02 0.04 -0.03 -0.02 0.01 -0.02 0.01 40 1 0.03 -0.03 0.06 0.05 -0.01 -0.04 0.01 -0.02 0.04 41 6 0.01 -0.01 -0.03 0.05 -0.04 0.01 0.01 -0.01 -0.01 42 6 0.02 -0.02 -0.02 0.01 -0.07 0.01 0.01 0.00 -0.01 43 8 -0.10 0.08 0.01 -0.01 -0.08 0.02 0.03 0.04 -0.02 44 1 -0.01 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.02 45 1 -0.02 -0.02 0.01 -0.03 0.04 0.01 0.01 0.02 0.02 46 6 0.06 -0.03 0.12 -0.04 0.02 -0.07 0.07 -0.02 0.05 47 6 -0.03 -0.03 -0.05 0.01 0.02 0.03 0.04 -0.02 -0.02 48 1 0.20 -0.07 0.29 -0.11 0.03 -0.14 0.12 -0.01 0.05 49 1 -0.04 -0.02 -0.08 0.03 0.00 0.06 0.03 -0.01 -0.02 50 6 0.04 -0.03 -0.05 -0.02 0.02 0.03 0.03 0.01 -0.05 51 1 0.09 -0.07 -0.09 -0.04 0.03 0.05 0.01 0.03 -0.07 52 1 0.09 -0.05 -0.07 -0.05 0.02 0.04 0.05 0.06 -0.03 53 1 0.06 0.02 0.03 -0.03 0.00 -0.01 0.03 -0.01 -0.05 54 6 -0.01 0.02 0.06 0.01 -0.02 -0.04 0.00 0.02 0.05 55 6 -0.03 0.03 -0.10 0.02 -0.02 0.05 0.01 0.03 0.19 56 6 -0.02 0.01 0.05 0.02 -0.01 -0.02 -0.06 -0.01 -0.18 57 6 0.02 0.01 0.04 -0.01 -0.01 -0.01 -0.05 -0.01 -0.17 58 1 -0.04 0.04 -0.21 0.03 -0.02 0.11 0.04 0.04 0.36 59 6 -0.03 -0.01 -0.10 0.02 0.01 0.05 0.01 -0.02 0.15 60 1 -0.03 0.01 0.11 0.03 0.00 -0.03 -0.14 -0.01 -0.44 61 6 0.02 -0.01 0.05 -0.01 0.01 -0.04 -0.02 -0.03 0.03 62 1 0.06 0.02 0.09 -0.02 -0.01 -0.02 -0.07 -0.02 -0.40 63 1 -0.06 -0.04 -0.21 0.03 0.03 0.11 0.04 -0.02 0.29 64 1 0.04 -0.02 0.12 -0.02 0.01 -0.08 -0.01 -0.03 0.04 65 6 -0.01 0.01 -0.02 0.05 -0.01 0.01 0.02 -0.01 -0.01 66 6 -0.02 -0.01 0.00 -0.06 -0.04 0.05 0.00 0.00 -0.02 67 6 -0.04 0.03 0.00 -0.02 0.04 0.07 -0.01 0.01 0.02 68 1 -0.06 0.04 0.00 -0.09 0.06 0.11 -0.03 0.02 0.02 69 1 -0.02 0.04 0.03 0.03 0.08 0.15 0.00 0.02 0.05 70 1 -0.06 0.02 -0.02 -0.10 0.01 0.02 -0.04 0.01 0.00 71 6 0.01 0.01 -0.01 -0.08 0.08 -0.04 -0.01 0.01 -0.02 72 1 0.01 0.01 0.01 -0.06 0.16 -0.18 -0.01 0.02 -0.04 73 1 0.00 0.01 -0.01 -0.16 0.11 -0.02 -0.01 0.01 -0.01 74 1 0.02 0.00 -0.03 -0.18 0.08 0.05 -0.03 0.01 0.00 75 6 0.00 -0.03 0.01 0.02 0.03 0.10 0.02 0.01 -0.02 76 1 0.02 0.00 -0.01 0.09 0.07 0.02 0.04 0.02 -0.04 77 1 0.03 -0.04 0.02 0.02 0.05 0.20 0.03 0.02 0.01 78 1 -0.02 -0.05 0.02 0.05 0.05 0.11 0.03 0.02 -0.01 79 6 -0.01 -0.02 -0.01 0.05 0.10 -0.07 -0.02 -0.01 -0.01 80 1 0.00 -0.02 -0.02 -0.06 0.15 -0.24 -0.02 -0.01 0.03 81 1 -0.01 -0.01 -0.01 0.22 0.12 0.01 -0.05 -0.03 -0.02 82 1 -0.02 -0.02 -0.01 0.13 0.18 -0.13 -0.02 -0.01 -0.01 83 6 0.02 0.03 0.03 0.08 0.03 -0.03 0.02 -0.01 0.00 84 1 0.03 0.01 0.03 0.04 0.10 -0.04 0.02 -0.02 -0.01 85 1 0.00 0.11 0.05 0.10 0.05 -0.05 0.03 0.01 0.00 86 1 0.07 0.01 0.08 0.14 0.01 -0.06 0.03 -0.01 0.02 87 6 0.03 -0.04 0.00 -0.07 -0.06 -0.04 0.01 0.01 0.03 88 1 0.07 0.00 -0.05 -0.08 -0.06 -0.07 0.00 0.01 0.03 89 1 0.07 -0.08 0.01 -0.13 -0.12 -0.08 0.05 0.05 0.05 90 1 0.01 -0.06 0.02 -0.03 0.02 -0.10 -0.03 -0.02 0.07 58 59 60 A A A Frequencies -- 425.8257 427.2449 436.6098 Red. masses -- 2.6752 3.5606 3.3321 Frc consts -- 0.2858 0.3829 0.3742 IR Inten -- 0.9891 39.8217 12.2217 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.00 0.00 0.06 0.02 -0.03 -0.04 0.01 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.02 0.02 -0.02 0.04 -0.05 0.02 -0.04 -0.03 4 8 0.00 0.00 -0.04 -0.01 -0.05 -0.01 0.00 0.03 -0.03 5 7 0.00 0.01 0.01 0.00 0.01 -0.05 0.00 -0.01 0.04 6 7 0.00 -0.01 0.01 0.04 0.00 0.17 -0.04 0.01 -0.10 7 6 -0.01 0.00 -0.05 0.01 0.02 0.05 0.04 0.00 0.10 8 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 9 6 0.00 0.00 -0.05 0.02 -0.02 0.07 0.01 0.02 0.04 10 1 -0.01 0.00 -0.07 0.05 -0.02 0.10 0.00 0.02 0.01 11 6 0.02 0.00 0.02 -0.02 -0.03 -0.03 0.00 0.01 -0.02 12 6 0.02 0.00 0.02 -0.03 -0.02 -0.02 0.01 0.01 -0.02 13 1 0.04 0.01 0.12 -0.07 -0.05 -0.13 -0.01 0.01 -0.14 14 6 -0.02 0.00 -0.09 0.01 0.01 0.12 0.04 0.00 0.11 15 6 0.01 0.00 0.02 0.01 0.01 -0.02 -0.05 0.00 -0.06 16 1 0.04 -0.02 0.11 0.00 0.03 -0.09 -0.14 0.02 -0.24 17 6 0.01 0.00 0.02 -0.03 0.02 -0.06 0.01 -0.02 0.10 18 1 0.02 0.01 0.02 -0.04 0.00 -0.05 -0.03 -0.04 0.11 19 6 0.02 0.01 -0.01 -0.05 0.00 0.03 0.03 -0.02 -0.02 20 1 -0.02 0.00 -0.06 0.05 -0.01 0.14 -0.07 0.02 -0.12 21 1 0.08 0.02 -0.04 -0.18 0.01 0.09 0.16 -0.05 -0.09 22 6 0.00 0.02 0.01 -0.02 0.00 -0.01 0.02 -0.02 -0.01 23 1 0.00 0.02 0.01 -0.06 0.02 0.00 0.04 -0.04 -0.01 24 1 -0.01 0.01 0.00 0.00 0.01 -0.06 0.00 -0.03 0.03 25 6 -0.01 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 -0.02 26 1 0.00 0.00 -0.03 0.00 -0.02 0.05 -0.02 0.03 -0.03 27 1 -0.03 -0.03 0.00 0.03 0.00 0.02 -0.01 0.00 -0.02 28 6 -0.02 -0.01 0.01 0.04 0.00 -0.03 0.00 0.02 0.01 29 1 0.00 0.00 0.03 -0.02 0.02 -0.09 -0.02 -0.03 -0.02 30 1 -0.04 -0.02 0.02 0.11 0.00 -0.06 0.03 0.06 0.00 31 6 -0.01 -0.01 0.00 0.04 -0.01 0.01 -0.03 0.02 0.06 32 1 -0.03 -0.01 0.01 0.13 -0.08 -0.03 -0.14 0.08 0.11 33 6 0.00 0.00 -0.06 0.02 -0.01 -0.08 -0.03 -0.01 -0.03 34 1 -0.03 0.01 -0.25 0.02 -0.01 -0.36 -0.03 -0.01 -0.04 35 6 0.02 0.00 0.13 -0.01 -0.02 0.05 0.01 -0.01 0.09 36 6 0.01 0.01 -0.03 -0.03 0.02 -0.01 0.01 -0.02 -0.01 37 1 0.00 0.02 -0.19 -0.07 0.04 -0.07 0.02 -0.01 -0.11 38 6 0.00 0.00 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.03 39 6 0.00 0.00 0.07 0.00 0.03 0.01 0.02 -0.03 0.05 40 1 0.00 -0.01 0.06 0.01 0.05 -0.05 0.01 -0.03 0.04 41 6 0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 42 6 0.01 0.00 0.10 0.00 -0.03 0.07 0.02 0.00 0.06 43 8 0.00 -0.01 0.00 -0.13 -0.05 0.03 0.10 -0.03 -0.03 44 1 -0.01 0.01 -0.14 -0.02 0.06 -0.02 0.00 -0.01 -0.12 45 1 0.03 0.01 0.09 -0.04 -0.05 -0.14 -0.03 0.01 -0.12 46 6 0.00 0.00 0.01 0.00 -0.01 0.03 -0.02 0.02 -0.06 47 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.04 0.01 0.05 48 1 0.01 0.00 0.02 0.03 -0.01 0.06 -0.08 0.02 -0.10 49 1 0.00 0.00 0.01 -0.02 -0.01 0.00 0.06 0.00 0.07 50 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.03 0.00 0.05 51 1 0.01 0.00 0.00 0.05 -0.02 -0.04 -0.06 0.03 0.08 52 1 0.01 0.00 0.00 0.04 -0.01 -0.03 -0.07 0.01 0.06 53 1 0.01 0.01 0.01 0.03 0.04 0.03 -0.04 -0.04 -0.01 54 6 0.00 0.00 0.01 0.01 -0.01 0.04 -0.01 0.00 -0.08 55 6 0.00 0.00 0.02 0.02 0.00 0.05 -0.01 -0.01 -0.05 56 6 0.00 0.00 -0.02 -0.01 0.01 -0.07 0.02 -0.01 0.07 57 6 0.00 0.00 -0.01 -0.01 0.00 -0.07 0.01 0.00 0.08 58 1 0.01 0.00 0.03 0.03 0.01 0.09 -0.02 -0.02 -0.08 59 6 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.00 -0.02 60 1 -0.01 0.00 -0.04 -0.02 0.01 -0.17 0.05 -0.01 0.21 61 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.02 0.00 -0.05 62 1 -0.01 0.00 -0.03 -0.03 -0.01 -0.16 0.03 0.01 0.20 63 1 0.00 0.00 0.02 0.02 0.01 0.06 0.00 0.00 -0.02 64 1 0.00 0.00 0.00 0.02 0.01 0.06 -0.03 0.00 -0.10 65 6 -0.02 0.02 -0.11 -0.03 0.02 -0.05 0.02 0.00 -0.07 66 6 0.01 -0.01 0.08 -0.05 -0.02 -0.07 -0.02 0.00 -0.09 67 6 -0.11 0.00 -0.07 -0.06 -0.01 -0.05 -0.07 0.01 -0.01 68 1 -0.11 0.00 -0.01 -0.03 -0.02 -0.02 -0.09 0.01 0.03 69 1 -0.10 0.00 0.01 -0.07 -0.03 -0.04 -0.05 0.01 0.10 70 1 -0.20 0.00 -0.12 -0.08 -0.01 -0.06 -0.17 0.02 -0.06 71 6 0.12 -0.01 -0.07 0.04 -0.01 -0.02 0.04 0.03 -0.06 72 1 0.12 -0.05 0.07 0.04 -0.04 0.06 0.05 0.03 -0.05 73 1 0.16 -0.02 -0.03 0.08 -0.02 0.00 0.04 0.02 -0.02 74 1 0.24 0.01 -0.17 0.11 0.01 -0.08 0.07 0.05 -0.08 75 6 -0.07 -0.03 0.06 0.06 0.06 -0.03 0.07 0.03 -0.06 76 1 -0.13 -0.06 0.12 0.16 0.07 -0.13 0.14 0.05 -0.14 77 1 -0.09 -0.03 -0.01 0.04 0.09 0.10 0.07 0.04 0.02 78 1 -0.08 -0.03 0.03 0.13 0.10 0.00 0.09 0.04 -0.02 79 6 0.07 0.04 0.03 -0.09 -0.03 -0.06 -0.09 -0.02 -0.03 80 1 0.04 0.05 -0.05 -0.09 -0.02 -0.03 -0.09 -0.01 0.06 81 1 0.15 0.07 0.07 -0.13 -0.04 -0.08 -0.18 -0.06 -0.08 82 1 0.09 0.06 0.01 -0.08 -0.02 -0.04 -0.08 -0.01 0.00 83 6 0.00 -0.01 0.11 -0.02 0.01 0.05 0.04 -0.02 0.05 84 1 0.17 -0.18 0.16 0.07 -0.04 0.09 0.12 -0.10 0.07 85 1 -0.15 0.11 0.24 -0.11 0.05 0.12 -0.04 0.06 0.11 86 1 0.00 -0.03 0.22 -0.01 0.00 0.07 0.05 -0.03 0.11 87 6 -0.02 -0.02 -0.08 -0.01 -0.03 0.08 0.01 0.00 0.07 88 1 -0.02 -0.01 -0.15 0.03 -0.02 0.18 0.03 0.00 0.13 89 1 -0.10 -0.16 -0.13 0.07 0.11 0.13 0.12 0.14 0.14 90 1 0.05 0.11 -0.16 -0.05 -0.19 0.16 -0.06 -0.13 0.17 61 62 63 A A A Frequencies -- 458.1504 472.1036 475.1245 Red. masses -- 3.3952 3.5541 3.8109 Frc consts -- 0.4199 0.4667 0.5069 IR Inten -- 14.4430 38.7024 77.5518 Atom AN X Y Z X Y Z X Y Z 1 25 -0.04 0.00 -0.01 0.03 0.01 -0.01 -0.01 0.05 0.03 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.05 -0.03 0.01 0.01 -0.01 0.02 0.02 -0.03 4 8 0.00 -0.01 0.01 -0.07 0.09 0.00 0.05 -0.10 0.01 5 7 0.05 0.07 0.09 0.00 -0.05 -0.01 -0.09 -0.03 -0.10 6 7 0.02 -0.09 0.00 0.05 -0.04 0.11 0.00 -0.01 -0.07 7 6 0.00 0.02 0.02 0.01 0.01 0.00 0.04 0.00 -0.01 8 6 0.02 -0.01 0.01 0.01 0.01 0.00 0.03 0.00 0.01 9 6 0.03 -0.05 -0.02 0.01 0.02 0.00 0.03 0.04 0.01 10 1 0.04 -0.06 -0.06 0.01 0.01 0.00 0.03 0.05 0.03 11 6 0.05 -0.05 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 12 6 0.03 -0.04 0.00 -0.01 0.01 0.00 0.02 0.02 0.01 13 1 -0.01 -0.07 0.00 -0.01 0.01 -0.01 0.04 0.04 0.00 14 6 0.02 0.04 0.00 0.00 0.00 0.01 0.02 -0.02 0.02 15 6 -0.01 0.07 -0.04 0.00 -0.01 -0.01 -0.04 -0.03 0.00 16 1 -0.08 0.06 -0.15 0.01 0.01 -0.02 0.01 -0.03 0.10 17 6 0.08 0.08 -0.02 0.07 -0.08 -0.02 0.02 -0.11 0.07 18 1 0.13 0.14 -0.04 0.15 -0.12 -0.06 0.02 -0.23 0.07 19 6 0.04 0.06 -0.02 0.17 0.02 -0.02 0.14 -0.03 -0.01 20 1 -0.03 -0.06 -0.12 0.07 -0.03 -0.13 0.01 0.00 -0.15 21 1 0.15 0.11 -0.07 0.28 0.05 -0.07 0.29 -0.06 -0.08 22 6 -0.08 0.09 0.08 0.01 0.10 0.03 0.03 0.03 -0.01 23 1 -0.20 0.20 0.11 -0.01 0.20 0.03 0.04 0.08 -0.02 24 1 -0.08 0.06 -0.13 -0.10 -0.01 -0.04 -0.07 -0.06 0.00 25 6 -0.07 -0.10 0.05 -0.04 0.07 0.00 -0.01 0.09 -0.02 26 1 -0.04 -0.06 -0.16 0.12 -0.02 0.01 0.07 0.02 0.05 27 1 -0.17 -0.24 0.07 -0.06 0.14 0.01 0.00 0.17 -0.02 28 6 0.00 -0.06 -0.01 -0.18 -0.06 0.02 -0.12 -0.01 0.01 29 1 -0.04 0.06 -0.02 -0.03 -0.04 0.19 -0.05 -0.08 0.07 30 1 0.03 -0.10 -0.03 -0.35 -0.14 0.10 -0.19 0.00 0.05 31 6 0.06 -0.07 -0.06 -0.03 -0.11 -0.06 -0.06 -0.05 0.03 32 1 0.08 -0.08 -0.07 0.00 -0.23 -0.08 -0.15 -0.06 0.07 33 6 0.02 -0.07 0.01 0.03 0.02 -0.01 0.00 -0.04 0.02 34 1 -0.01 -0.05 0.05 0.01 0.03 -0.13 0.02 -0.05 0.13 35 6 0.03 -0.02 -0.04 -0.01 0.01 0.00 0.00 -0.04 -0.03 36 6 0.02 0.04 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 37 1 -0.02 0.05 0.04 -0.02 0.01 0.00 -0.05 0.01 0.02 38 6 0.02 0.05 0.01 -0.06 0.00 0.01 0.05 0.04 0.01 39 6 0.00 0.05 -0.01 -0.10 0.02 0.01 0.08 0.02 -0.01 40 1 0.00 0.05 0.00 -0.11 0.01 0.01 0.10 0.04 -0.01 41 6 0.00 0.01 0.00 -0.07 0.00 0.00 0.06 0.00 -0.01 42 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.01 0.03 -0.05 -0.01 43 8 0.05 -0.03 -0.03 -0.02 -0.03 0.01 0.00 0.00 0.03 44 1 0.03 0.03 0.04 -0.05 -0.05 0.01 0.04 0.09 0.03 45 1 0.05 -0.04 -0.01 -0.01 -0.01 -0.02 0.00 0.02 -0.07 46 6 0.01 0.01 -0.02 -0.03 -0.01 -0.01 -0.08 -0.03 0.00 47 6 0.04 0.00 0.04 -0.02 -0.02 0.02 -0.08 -0.04 0.00 48 1 0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.12 0.00 -0.11 49 1 0.06 -0.01 0.05 -0.02 -0.03 0.03 -0.13 -0.01 -0.02 50 6 -0.01 0.01 0.03 0.00 0.01 0.01 0.00 0.00 -0.02 51 1 -0.04 0.03 0.05 0.01 0.00 -0.03 0.06 -0.04 -0.12 52 1 -0.03 0.01 0.04 0.00 0.03 0.02 0.04 0.04 -0.01 53 1 -0.02 -0.03 -0.01 0.00 0.03 0.01 0.03 0.08 0.03 54 6 -0.01 0.01 -0.06 -0.01 -0.01 -0.01 -0.01 -0.03 0.08 55 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.04 -0.02 -0.01 56 6 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 0.03 -0.01 57 6 0.00 0.00 0.04 0.01 0.00 0.00 0.03 0.00 -0.05 58 1 -0.01 0.00 0.03 0.02 0.00 0.00 0.04 0.01 -0.06 59 6 0.00 -0.01 0.02 0.01 0.02 0.00 0.00 0.05 -0.03 60 1 0.01 -0.01 0.08 0.03 0.01 0.01 0.04 0.04 -0.08 61 6 -0.02 -0.01 -0.04 0.01 0.02 -0.01 0.06 0.06 0.04 62 1 0.02 0.01 0.09 0.00 0.00 0.02 -0.03 -0.02 -0.11 63 1 0.01 0.00 0.06 0.01 0.01 0.02 -0.02 0.02 -0.09 64 1 -0.03 -0.01 -0.08 0.01 0.02 -0.02 0.06 0.06 0.09 65 6 -0.05 0.02 0.03 0.09 -0.05 -0.01 -0.09 0.04 0.02 66 6 -0.06 -0.06 0.02 -0.01 0.00 -0.01 -0.01 -0.03 0.00 67 6 0.02 -0.02 -0.03 0.01 0.04 0.07 0.00 -0.03 -0.06 68 1 0.07 -0.04 -0.04 -0.10 0.08 0.05 0.09 -0.07 -0.06 69 1 -0.01 -0.04 -0.14 0.08 0.11 0.21 -0.07 -0.09 -0.22 70 1 0.11 -0.04 0.01 -0.08 0.07 0.03 0.10 -0.06 -0.01 71 6 -0.01 -0.04 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.06 72 1 -0.03 -0.09 0.09 0.01 0.14 -0.18 -0.03 -0.14 0.18 73 1 0.05 -0.06 0.02 -0.10 0.08 0.00 0.08 -0.08 0.02 74 1 0.02 -0.04 0.02 -0.10 0.06 0.03 0.08 -0.06 -0.01 75 6 0.00 0.06 0.06 0.01 0.00 0.00 0.00 0.02 0.00 76 1 0.07 0.07 -0.01 0.02 0.02 -0.01 0.02 0.01 -0.02 77 1 -0.05 0.11 0.19 0.02 0.00 0.01 -0.02 0.04 0.04 78 1 0.08 0.12 0.04 0.00 -0.01 0.00 0.04 0.05 -0.01 79 6 -0.01 0.05 -0.06 -0.01 0.00 0.00 -0.01 0.02 -0.02 80 1 -0.10 0.09 -0.19 -0.02 0.00 0.01 -0.04 0.03 -0.06 81 1 0.09 0.09 -0.01 -0.02 -0.02 -0.01 0.00 0.04 -0.01 82 1 0.05 0.11 -0.07 -0.01 0.00 -0.01 0.02 0.03 0.00 83 6 -0.06 0.03 0.00 0.10 -0.10 -0.03 -0.10 0.10 0.02 84 1 -0.09 0.06 -0.01 0.10 -0.12 -0.04 -0.11 0.14 0.03 85 1 -0.04 0.02 -0.02 0.11 -0.13 -0.04 -0.10 0.13 0.02 86 1 -0.06 0.03 -0.02 0.05 -0.08 -0.03 -0.04 0.08 0.01 87 6 -0.07 -0.09 0.01 0.00 -0.01 0.00 -0.02 -0.04 0.01 88 1 -0.05 -0.08 0.02 0.01 0.00 0.00 -0.01 -0.03 0.02 89 1 -0.07 -0.11 0.01 0.02 0.00 0.01 -0.02 -0.02 0.00 90 1 -0.06 -0.11 0.01 0.00 -0.02 0.01 -0.01 -0.05 0.00 64 65 66 A A A Frequencies -- 481.1114 490.3992 496.8608 Red. masses -- 4.0810 3.1529 3.6629 Frc consts -- 0.5566 0.4468 0.5328 IR Inten -- 55.9701 22.8454 20.3130 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.03 0.00 0.02 0.06 -0.01 -0.04 0.04 -0.04 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.04 0.00 -0.01 -0.07 0.06 -0.03 0.04 0.02 4 8 0.01 -0.04 0.01 0.00 0.01 0.00 0.03 0.02 0.00 5 7 -0.01 -0.05 -0.06 0.01 0.01 -0.07 0.13 -0.06 0.12 6 7 0.01 -0.01 0.04 0.01 -0.03 -0.05 -0.04 -0.03 0.11 7 6 0.01 -0.01 -0.01 -0.01 -0.07 0.05 -0.01 -0.03 0.04 8 6 0.01 0.00 0.00 -0.07 -0.04 0.04 -0.01 -0.02 0.02 9 6 0.01 0.03 0.00 -0.11 -0.03 0.02 -0.04 0.00 -0.03 10 1 0.00 0.04 0.02 -0.15 -0.02 -0.02 -0.07 0.00 -0.09 11 6 -0.02 0.02 -0.01 -0.08 0.01 0.04 -0.02 0.01 0.04 12 6 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.01 13 1 0.01 0.04 0.01 0.03 0.02 -0.03 0.00 0.02 -0.03 14 6 -0.01 -0.03 0.01 0.00 -0.06 -0.01 -0.01 -0.04 -0.02 15 6 0.02 -0.06 0.01 0.05 -0.07 -0.01 0.07 -0.07 -0.02 16 1 0.06 -0.04 0.06 0.08 -0.08 0.06 0.03 -0.04 -0.15 17 6 -0.01 -0.06 -0.01 0.02 0.02 0.02 -0.01 0.02 -0.05 18 1 -0.01 -0.11 -0.01 -0.01 -0.02 0.03 0.05 0.14 -0.08 19 6 0.05 -0.01 0.00 0.03 0.07 0.00 -0.05 0.00 0.00 20 1 0.04 0.02 0.01 -0.09 -0.01 -0.14 0.07 0.02 0.13 21 1 0.03 0.00 0.01 0.17 0.12 -0.07 -0.20 0.00 0.07 22 6 0.03 0.02 -0.02 -0.06 0.10 0.06 0.04 -0.02 -0.03 23 1 0.08 0.00 -0.03 -0.21 0.27 0.10 0.17 -0.16 -0.06 24 1 -0.02 -0.02 0.05 -0.06 0.07 -0.19 0.05 0.01 0.18 25 6 0.00 0.08 -0.02 -0.04 -0.09 0.04 0.02 0.08 -0.03 26 1 0.07 0.02 0.09 -0.02 -0.04 -0.19 0.04 0.03 0.13 27 1 0.04 0.20 -0.03 -0.14 -0.26 0.06 0.08 0.22 -0.04 28 6 -0.08 0.00 0.01 0.03 -0.05 -0.02 -0.05 0.03 0.02 29 1 -0.01 -0.04 0.08 -0.09 0.00 -0.14 0.10 0.02 0.17 30 1 -0.17 0.00 0.05 0.18 -0.04 -0.09 -0.23 -0.02 0.10 31 6 -0.03 -0.03 0.00 0.03 -0.03 0.02 -0.02 0.01 -0.06 32 1 -0.02 -0.06 0.00 0.00 -0.02 0.03 0.06 -0.04 -0.10 33 6 0.01 -0.03 0.00 0.02 -0.06 -0.01 -0.04 -0.07 0.00 34 1 0.01 -0.03 -0.02 0.03 -0.06 0.04 -0.06 -0.06 -0.08 35 6 0.00 -0.03 -0.02 0.01 -0.04 0.00 0.01 -0.02 -0.02 36 6 -0.01 0.00 -0.01 -0.01 0.02 0.00 0.01 0.01 -0.01 37 1 -0.03 0.01 0.00 -0.05 0.03 0.00 -0.01 0.01 -0.01 38 6 0.02 0.02 0.01 0.00 0.04 0.00 0.02 0.01 0.02 39 6 0.04 0.01 -0.01 0.00 0.03 0.01 0.04 0.00 -0.02 40 1 0.05 0.03 -0.03 0.02 0.05 0.01 0.05 0.02 -0.04 41 6 0.03 0.00 0.00 0.00 -0.02 0.00 0.03 -0.02 -0.01 42 6 0.01 -0.03 0.00 0.00 -0.03 0.00 0.03 -0.02 0.00 43 8 -0.09 0.02 0.03 0.00 0.00 0.01 0.03 -0.02 -0.03 44 1 0.02 0.04 0.03 0.00 0.04 -0.01 0.02 0.03 0.05 45 1 -0.02 0.00 -0.02 -0.09 0.07 0.04 -0.01 0.02 0.08 46 6 0.19 0.09 0.01 0.00 0.00 0.00 -0.05 -0.08 0.04 47 6 0.18 0.11 -0.05 0.00 0.00 0.00 -0.07 -0.07 0.06 48 1 0.29 0.02 0.22 0.00 0.00 0.00 0.01 -0.13 0.19 49 1 0.29 0.04 -0.03 0.00 0.00 0.00 -0.07 -0.07 0.12 50 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.02 51 1 -0.11 0.07 0.22 0.00 0.00 0.00 0.05 -0.02 -0.07 52 1 -0.10 -0.09 -0.01 0.00 0.00 0.00 0.04 0.06 0.05 53 1 -0.06 -0.15 -0.12 0.00 0.00 0.00 0.02 0.06 0.07 54 6 0.03 0.09 -0.13 0.00 0.00 0.00 -0.06 -0.05 -0.12 55 6 -0.10 0.05 0.02 0.00 0.00 0.00 0.05 -0.01 0.01 56 6 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 0.04 -0.02 57 6 -0.08 0.00 0.09 0.00 0.00 0.00 0.06 0.01 0.05 58 1 -0.11 -0.03 0.11 0.00 0.00 0.00 0.08 0.06 0.11 59 6 -0.01 -0.11 0.06 0.00 0.00 0.00 0.02 0.06 0.07 60 1 -0.11 -0.09 0.13 0.00 0.00 0.00 0.08 0.05 0.06 61 6 -0.13 -0.13 -0.06 0.00 0.00 0.00 0.05 0.06 -0.10 62 1 0.06 0.03 0.18 0.00 0.00 0.00 0.03 0.01 0.17 63 1 0.03 -0.04 0.16 0.00 0.00 0.00 0.04 0.02 0.21 64 1 -0.14 -0.14 -0.14 0.00 0.00 0.00 0.03 0.06 -0.18 65 6 -0.04 0.02 0.01 -0.02 -0.01 -0.01 -0.04 0.00 0.01 66 6 0.01 0.00 0.00 0.07 0.07 -0.03 0.04 0.01 -0.01 67 6 -0.01 -0.01 -0.03 -0.02 -0.01 -0.03 -0.01 -0.01 -0.03 68 1 0.04 -0.03 -0.03 0.00 -0.01 -0.05 0.02 -0.02 -0.05 69 1 -0.03 -0.04 -0.09 -0.03 -0.01 -0.03 -0.03 -0.03 -0.08 70 1 0.04 -0.02 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 71 6 0.00 -0.02 0.02 0.00 -0.01 0.02 0.00 -0.02 0.03 72 1 -0.01 -0.05 0.08 0.01 -0.01 0.05 -0.01 -0.05 0.08 73 1 0.03 -0.03 0.01 0.01 -0.01 0.04 0.02 -0.03 0.04 74 1 0.03 -0.03 0.00 0.04 0.00 -0.01 0.04 -0.02 0.00 75 6 0.00 0.00 -0.01 0.02 -0.06 -0.09 0.01 -0.02 -0.04 76 1 -0.01 -0.01 0.00 -0.04 -0.09 -0.02 -0.03 -0.03 0.00 77 1 -0.01 0.00 -0.02 0.09 -0.13 -0.23 0.02 -0.04 -0.09 78 1 0.00 0.00 -0.02 -0.07 -0.14 -0.03 -0.03 -0.05 -0.05 79 6 0.00 0.00 0.01 0.02 -0.04 0.05 0.01 -0.01 0.03 80 1 0.01 0.00 0.01 0.11 -0.08 0.19 0.03 -0.02 0.07 81 1 -0.01 0.01 0.00 -0.09 -0.08 0.00 -0.04 -0.01 0.00 82 1 0.00 -0.01 0.02 -0.06 -0.11 0.07 0.00 -0.03 0.06 83 6 -0.04 0.04 0.01 -0.01 0.02 0.01 -0.03 0.04 0.01 84 1 -0.04 0.06 0.02 0.00 0.04 0.02 -0.03 0.08 0.02 85 1 -0.05 0.06 0.01 -0.02 0.05 0.02 -0.04 0.07 0.01 86 1 -0.01 0.03 0.00 0.03 0.00 0.00 0.03 0.02 -0.01 87 6 0.00 0.00 0.00 0.06 0.14 -0.01 0.01 0.04 0.00 88 1 0.00 -0.01 0.00 0.00 0.09 -0.01 -0.03 0.01 -0.01 89 1 0.00 0.01 0.00 0.07 0.20 0.00 0.02 0.08 0.00 90 1 0.00 0.01 0.00 0.03 0.18 0.01 0.00 0.08 0.01 67 68 69 A A A Frequencies -- 512.5383 521.3764 529.0360 Red. masses -- 3.3437 3.9004 3.9901 Frc consts -- 0.5175 0.6247 0.6580 IR Inten -- 9.8457 23.6323 21.9849 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.03 0.00 0.03 0.00 0.00 -0.02 0.04 -0.03 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.05 0.04 0.01 0.10 -0.08 -0.02 0.12 -0.08 -0.02 4 8 0.03 0.05 -0.01 0.08 0.13 0.00 -0.09 -0.09 0.01 5 7 0.11 -0.02 0.07 -0.07 0.03 0.01 -0.05 0.02 0.11 6 7 -0.04 -0.03 0.07 -0.06 -0.06 0.01 0.09 0.03 0.04 7 6 -0.03 -0.02 0.02 0.06 0.05 -0.03 0.09 0.01 0.03 8 6 0.00 -0.03 0.01 -0.04 0.09 -0.01 -0.05 0.07 0.01 9 6 0.00 -0.02 -0.01 -0.03 -0.01 -0.01 -0.07 0.00 -0.04 10 1 -0.04 -0.01 -0.03 0.07 -0.05 -0.02 -0.02 -0.04 -0.15 11 6 0.01 0.00 0.01 -0.04 -0.05 0.03 -0.06 -0.02 0.09 12 6 -0.01 0.01 0.00 0.00 -0.07 -0.01 0.02 -0.07 -0.05 13 1 -0.02 0.00 -0.01 0.00 -0.07 -0.01 0.05 -0.04 -0.10 14 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.03 -0.03 -0.04 15 6 0.06 -0.03 -0.03 -0.07 0.07 0.04 -0.08 0.02 0.04 16 1 0.03 0.00 -0.14 -0.07 0.05 0.08 -0.15 -0.02 0.01 17 6 0.01 0.02 -0.02 0.03 -0.01 -0.02 0.00 0.01 -0.03 18 1 0.05 0.10 -0.03 0.05 -0.02 -0.03 0.04 0.07 -0.04 19 6 -0.01 0.00 -0.01 0.03 -0.04 0.00 -0.01 -0.01 0.00 20 1 0.03 0.01 0.04 0.06 -0.05 0.03 0.06 -0.02 0.08 21 1 -0.06 -0.01 0.02 0.00 -0.07 0.01 -0.10 -0.03 0.04 22 6 0.02 -0.01 -0.01 0.00 -0.04 -0.01 0.01 -0.03 -0.02 23 1 0.08 -0.08 -0.02 0.02 -0.06 -0.02 0.07 -0.10 -0.03 24 1 0.02 0.01 0.09 -0.03 -0.06 0.04 0.02 -0.01 0.08 25 6 0.00 0.03 -0.02 -0.01 0.04 -0.01 0.01 0.02 -0.01 26 1 0.03 0.00 0.06 -0.05 0.05 0.04 0.03 -0.02 0.09 27 1 0.03 0.10 -0.02 0.01 0.07 -0.01 0.05 0.11 -0.01 28 6 -0.04 0.00 0.01 0.03 0.06 0.00 -0.03 -0.01 0.00 29 1 0.05 0.00 0.11 0.04 0.07 0.02 0.04 0.00 0.08 30 1 -0.14 -0.04 0.06 0.01 0.08 0.02 -0.12 -0.04 0.04 31 6 -0.02 0.00 -0.04 0.03 0.02 -0.01 0.02 -0.02 -0.04 32 1 0.01 -0.04 -0.05 0.06 0.04 -0.02 0.07 -0.07 -0.06 33 6 -0.04 -0.05 0.00 -0.06 -0.12 0.00 0.09 0.03 0.00 34 1 -0.07 -0.04 -0.06 -0.08 -0.11 -0.02 0.13 0.01 -0.01 35 6 0.01 0.00 0.00 0.02 -0.03 0.00 -0.01 -0.04 -0.03 36 6 0.00 0.02 0.00 -0.02 0.08 0.02 0.00 -0.05 -0.02 37 1 0.01 0.02 0.00 -0.04 0.08 0.02 -0.05 -0.03 -0.03 38 6 -0.01 0.00 0.01 -0.08 0.04 0.00 0.08 0.01 0.02 39 6 0.00 -0.01 -0.01 -0.02 0.00 0.01 0.02 0.05 -0.02 40 1 0.03 0.01 -0.02 0.06 0.08 0.03 -0.04 -0.01 -0.07 41 6 0.01 -0.03 -0.01 0.00 -0.11 -0.01 0.01 0.08 0.02 42 6 0.03 -0.01 0.00 0.09 -0.03 -0.02 -0.08 -0.02 0.03 43 8 0.04 -0.09 -0.03 -0.01 0.00 0.01 0.04 -0.07 -0.02 44 1 -0.01 0.00 0.02 -0.07 0.02 -0.01 0.08 0.04 0.05 45 1 0.01 0.00 0.01 -0.04 -0.03 0.06 -0.05 0.04 0.16 46 6 -0.02 0.11 -0.11 0.01 0.00 0.00 0.00 0.03 -0.03 47 6 0.07 0.04 0.01 0.00 0.01 -0.01 0.03 0.01 0.02 48 1 -0.17 0.21 -0.43 0.02 -0.01 0.03 -0.04 0.05 -0.11 49 1 0.08 0.03 -0.05 0.00 0.01 -0.01 0.05 -0.01 0.03 50 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 51 1 -0.05 0.04 0.08 0.00 0.00 0.01 -0.02 0.02 0.04 52 1 -0.06 0.00 0.02 0.00 -0.01 -0.01 -0.02 0.01 0.03 53 1 -0.03 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 54 6 0.09 0.04 0.18 0.00 0.00 0.00 0.02 0.01 0.04 55 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 56 6 0.02 -0.04 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 57 6 -0.06 -0.01 -0.07 0.00 0.00 0.00 -0.01 0.00 -0.02 58 1 -0.08 -0.09 -0.20 0.00 0.00 0.01 -0.02 -0.02 -0.04 59 6 -0.02 -0.04 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.03 60 1 -0.05 -0.05 -0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 61 6 -0.03 -0.04 0.14 0.00 0.00 0.00 -0.01 -0.01 0.03 62 1 -0.06 -0.02 -0.26 0.01 0.00 0.01 -0.01 0.00 -0.06 63 1 -0.05 0.00 -0.35 0.00 0.00 0.01 -0.01 0.00 -0.08 64 1 -0.02 -0.04 0.25 0.00 0.00 0.00 -0.01 -0.01 0.05 65 6 -0.02 -0.03 0.00 -0.07 -0.13 -0.01 0.04 0.11 0.01 66 6 0.03 -0.02 -0.01 -0.09 0.09 0.03 -0.07 0.10 0.01 67 6 -0.01 0.00 -0.02 -0.05 0.01 -0.08 0.03 -0.02 0.05 68 1 -0.03 0.01 -0.06 -0.15 0.06 -0.23 0.13 -0.06 0.17 69 1 0.00 0.02 -0.03 0.01 0.10 -0.07 -0.03 -0.10 0.01 70 1 0.02 0.02 0.00 0.04 0.09 -0.01 -0.02 -0.08 0.00 71 6 -0.01 -0.01 0.03 -0.03 -0.01 0.09 0.02 0.00 -0.06 72 1 0.01 0.00 0.04 0.02 0.07 0.08 -0.03 -0.08 -0.03 73 1 -0.01 -0.01 0.07 -0.09 -0.01 0.27 0.09 -0.01 -0.20 74 1 0.02 0.01 0.01 0.04 0.09 0.03 -0.02 -0.06 -0.02 75 6 0.01 0.00 -0.03 -0.03 -0.02 0.09 -0.02 -0.03 0.06 76 1 -0.02 0.00 -0.01 0.04 -0.07 0.03 0.04 -0.08 0.02 77 1 -0.01 0.01 -0.04 0.03 -0.07 0.05 0.07 -0.10 -0.01 78 1 0.01 0.00 -0.06 -0.06 -0.06 0.24 -0.08 -0.10 0.23 79 6 0.01 0.00 0.02 -0.03 -0.02 -0.06 -0.03 -0.03 -0.04 80 1 0.00 0.01 0.03 0.06 -0.07 -0.06 0.08 -0.09 0.00 81 1 -0.03 0.01 0.00 0.08 -0.06 -0.01 0.04 -0.08 -0.02 82 1 0.03 0.01 0.06 -0.12 -0.08 -0.21 -0.14 -0.10 -0.18 83 6 0.01 0.02 0.00 0.06 0.02 -0.01 -0.07 0.01 0.01 84 1 0.00 0.06 0.01 0.03 0.17 0.02 -0.05 -0.10 0.00 85 1 0.00 0.06 0.01 0.04 0.16 0.01 -0.06 -0.10 0.00 86 1 0.07 -0.01 -0.01 0.28 -0.06 -0.04 -0.23 0.07 0.03 87 6 -0.01 0.01 0.00 0.06 0.02 -0.02 0.07 0.06 -0.02 88 1 -0.06 -0.03 0.01 0.20 0.15 -0.06 0.20 0.18 -0.07 89 1 -0.02 0.06 0.01 0.08 -0.13 -0.02 0.11 -0.06 -0.01 90 1 -0.02 0.05 0.01 0.09 -0.09 -0.03 0.09 -0.04 -0.01 70 71 72 A A A Frequencies -- 553.8631 564.2073 567.3323 Red. masses -- 4.2059 3.3527 3.2728 Frc consts -- 0.7602 0.6288 0.6206 IR Inten -- 7.3308 11.2439 5.2001 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.04 0.02 0.00 -0.04 -0.03 -0.09 0.00 -0.01 0.01 4 8 0.05 0.01 -0.01 0.03 -0.03 0.00 0.01 -0.01 -0.09 5 7 0.12 0.02 -0.12 -0.03 0.03 -0.07 -0.01 0.01 0.01 6 7 -0.14 0.00 0.06 0.00 0.03 0.01 -0.01 0.00 -0.03 7 6 -0.03 0.05 0.01 0.02 0.03 0.20 -0.01 0.00 -0.01 8 6 -0.04 0.05 0.04 0.04 -0.01 0.13 0.00 -0.01 -0.01 9 6 0.00 -0.10 0.03 -0.02 -0.03 -0.17 0.00 0.00 0.01 10 1 0.06 -0.12 0.01 -0.14 -0.04 -0.60 0.00 0.00 0.04 11 6 0.03 -0.09 -0.03 0.09 0.02 0.20 0.00 0.00 -0.01 12 6 0.05 -0.07 0.02 -0.05 0.00 -0.15 0.00 0.00 0.00 13 1 -0.02 -0.12 0.05 -0.14 -0.04 -0.37 0.00 0.00 0.01 14 6 0.03 0.06 -0.02 -0.03 0.03 -0.06 0.00 0.01 0.01 15 6 0.15 0.03 -0.06 0.03 0.04 0.06 -0.01 0.01 0.00 16 1 0.25 0.07 0.03 0.13 0.03 0.27 -0.02 0.01 -0.01 17 6 0.06 0.02 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 18 1 0.08 -0.04 0.01 0.01 -0.03 0.00 0.02 0.00 -0.01 19 6 0.06 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 20 1 -0.03 -0.02 -0.10 0.00 0.00 -0.01 0.01 -0.01 -0.01 21 1 0.17 -0.03 -0.06 0.03 -0.02 -0.01 0.02 0.00 0.00 22 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.04 0.06 0.02 0.00 -0.01 0.00 -0.01 0.01 0.01 24 1 -0.02 -0.03 -0.06 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 25 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 26 1 0.02 -0.03 -0.05 0.01 -0.02 0.01 0.00 0.00 -0.01 27 1 -0.02 -0.07 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 28 6 -0.03 -0.04 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 29 1 -0.01 -0.04 0.03 0.00 -0.02 0.01 0.00 0.00 0.00 30 1 -0.06 -0.08 0.02 -0.02 -0.03 0.00 0.00 -0.01 0.00 31 6 -0.07 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 32 1 -0.11 0.02 0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 33 6 -0.15 0.02 0.02 -0.01 0.05 0.00 0.00 0.02 0.09 34 1 -0.20 0.05 -0.02 -0.01 0.05 -0.02 0.01 0.02 0.28 35 6 -0.06 0.07 0.01 -0.01 0.03 0.01 -0.01 0.03 -0.09 36 6 -0.02 -0.07 -0.02 -0.01 0.01 0.00 -0.01 0.03 -0.17 37 1 0.07 -0.10 -0.04 0.02 0.00 -0.02 -0.01 0.04 -0.38 38 6 -0.02 -0.10 0.01 -0.02 -0.01 0.01 0.00 -0.03 0.23 39 6 0.05 -0.11 -0.03 0.01 -0.02 -0.01 -0.04 0.01 -0.17 40 1 0.03 -0.13 -0.06 0.02 -0.01 -0.01 -0.07 0.08 -0.64 41 6 0.04 0.04 0.00 0.01 -0.02 -0.01 0.01 -0.03 0.14 42 6 0.03 0.06 0.01 0.02 0.01 0.00 0.03 -0.01 0.20 43 8 -0.01 0.02 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 44 1 -0.03 -0.04 0.04 -0.02 0.00 0.01 0.02 -0.05 0.33 45 1 0.01 -0.04 -0.08 0.11 0.01 0.29 0.00 0.01 -0.01 46 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 47 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 48 1 0.01 -0.01 0.02 0.01 -0.01 0.03 0.00 -0.01 0.01 49 1 -0.01 0.01 -0.02 -0.01 0.02 -0.02 -0.01 0.01 -0.01 50 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 52 1 0.01 0.00 -0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 54 6 0.00 0.00 -0.01 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 59 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 61 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 64 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.03 0.09 0.01 -0.01 -0.03 0.00 -0.01 -0.03 -0.02 66 6 -0.09 0.10 0.00 0.01 -0.03 -0.02 0.01 -0.01 0.00 67 6 0.04 -0.01 0.05 -0.01 0.01 -0.01 -0.03 -0.01 -0.02 68 1 0.12 -0.05 0.14 -0.04 0.02 -0.04 -0.04 0.00 -0.02 69 1 -0.01 -0.07 0.02 0.01 0.02 0.01 -0.02 0.00 0.00 70 1 0.00 -0.06 0.01 0.00 0.02 0.00 -0.05 0.00 -0.03 71 6 0.03 0.00 -0.06 -0.01 0.00 0.02 0.01 0.02 0.00 72 1 -0.02 -0.07 -0.04 0.00 0.02 0.01 0.03 0.06 -0.01 73 1 0.08 -0.01 -0.18 -0.03 0.00 0.05 -0.03 0.02 0.07 74 1 -0.01 -0.05 -0.02 0.00 0.01 0.01 0.03 0.05 -0.02 75 6 -0.02 -0.03 0.07 0.02 0.00 -0.03 0.00 0.00 -0.01 76 1 0.05 -0.08 0.00 0.03 0.01 -0.04 -0.01 0.01 0.00 77 1 0.07 -0.10 0.02 0.00 0.02 0.00 -0.01 0.01 0.00 78 1 -0.08 -0.10 0.25 0.04 0.02 -0.05 0.01 0.01 -0.02 79 6 -0.07 -0.03 -0.07 -0.01 0.02 0.00 0.01 0.00 0.01 80 1 0.03 -0.08 -0.04 -0.06 0.05 -0.01 0.00 0.01 0.01 81 1 0.00 -0.06 -0.04 -0.05 0.04 -0.01 0.00 0.00 0.01 82 1 -0.16 -0.09 -0.19 0.04 0.05 0.06 0.02 0.01 0.01 83 6 -0.04 0.03 0.01 0.02 -0.01 0.00 0.03 -0.01 0.00 84 1 -0.03 -0.05 -0.01 0.02 0.02 0.00 0.08 0.01 0.03 85 1 -0.04 -0.06 0.00 0.02 0.02 0.00 -0.02 0.00 0.04 86 1 -0.16 0.07 0.03 0.06 -0.02 -0.01 0.05 -0.02 -0.05 87 6 0.05 0.05 -0.01 -0.02 -0.03 0.01 -0.01 0.00 0.00 88 1 0.20 0.18 -0.03 -0.06 -0.06 -0.02 -0.02 -0.02 0.01 89 1 0.09 -0.06 0.00 0.02 0.01 0.03 -0.01 0.01 0.00 90 1 0.07 -0.08 -0.01 -0.06 -0.02 0.05 -0.01 0.01 0.00 73 74 75 A A A Frequencies -- 578.4550 585.6864 589.4834 Red. masses -- 4.2275 4.4470 4.5921 Frc consts -- 0.8334 0.8988 0.9402 IR Inten -- 66.6147 26.1800 160.9045 Atom AN X Y Z X Y Z X Y Z 1 25 0.07 0.02 -0.02 0.02 0.02 -0.02 -0.05 0.01 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.04 -0.08 0.01 -0.05 -0.07 0.08 0.07 0.02 0.00 4 8 0.01 0.13 0.00 0.00 -0.05 0.01 0.10 -0.11 0.01 5 7 -0.09 0.05 0.04 -0.05 0.19 -0.01 -0.04 -0.02 0.08 6 7 -0.11 -0.06 0.05 0.04 0.04 0.03 0.00 0.15 0.12 7 6 0.01 -0.02 -0.01 -0.07 -0.04 0.00 0.04 -0.03 -0.04 8 6 -0.01 -0.05 -0.06 -0.10 -0.10 0.03 0.00 0.00 -0.04 9 6 -0.03 0.02 -0.01 -0.09 -0.16 0.08 -0.02 0.06 0.02 10 1 -0.07 0.04 0.04 -0.18 -0.12 0.17 0.00 0.06 0.09 11 6 -0.04 0.03 0.04 0.06 -0.01 -0.08 -0.08 0.02 0.00 12 6 -0.05 0.03 -0.03 0.14 -0.01 0.02 -0.02 0.00 0.01 13 1 -0.06 0.03 -0.09 0.10 -0.06 0.11 0.05 0.05 0.02 14 6 -0.02 0.02 0.05 0.07 0.11 -0.04 0.00 -0.06 0.03 15 6 -0.11 0.07 0.04 -0.05 0.20 -0.02 -0.08 -0.04 0.01 16 1 -0.18 0.05 -0.02 -0.10 0.13 0.03 -0.16 -0.06 -0.09 17 6 0.05 0.00 -0.03 0.05 0.06 0.08 0.04 0.00 -0.04 18 1 0.12 -0.02 -0.06 0.08 0.06 0.06 0.16 0.00 -0.09 19 6 0.09 -0.05 0.00 0.02 -0.05 -0.01 0.09 -0.03 0.00 20 1 0.08 -0.09 -0.02 0.03 -0.03 0.01 0.01 -0.08 -0.11 21 1 0.10 -0.07 -0.01 0.03 -0.18 -0.01 0.20 0.02 -0.06 22 6 -0.01 -0.03 0.00 0.01 -0.10 -0.05 0.00 0.00 0.03 23 1 -0.04 0.02 0.01 0.12 -0.24 -0.08 -0.15 0.19 0.07 24 1 -0.07 -0.09 -0.05 0.02 -0.07 0.15 -0.03 -0.06 -0.23 25 6 -0.02 0.02 0.01 0.00 -0.01 -0.02 0.02 -0.08 0.03 26 1 -0.08 0.06 -0.03 0.05 -0.10 0.21 -0.03 -0.01 -0.18 27 1 -0.04 -0.03 0.01 0.09 0.20 -0.04 -0.07 -0.27 0.05 28 6 0.05 0.05 0.00 -0.09 -0.06 0.00 0.04 -0.01 0.00 29 1 0.06 0.10 0.02 0.04 -0.07 0.14 0.01 0.04 -0.02 30 1 0.04 0.05 0.01 -0.26 -0.11 0.08 0.07 -0.12 -0.02 31 6 0.03 0.02 -0.05 -0.04 -0.02 -0.01 -0.01 0.05 -0.09 32 1 0.08 0.04 -0.07 -0.12 -0.10 0.02 0.05 0.03 -0.11 33 6 -0.12 -0.12 0.01 0.04 0.06 -0.01 -0.02 0.21 0.01 34 1 -0.15 -0.10 -0.03 0.06 0.05 -0.04 0.00 0.20 -0.23 35 6 -0.05 -0.03 0.00 0.00 0.01 0.01 -0.07 0.11 0.11 36 6 -0.06 -0.07 -0.01 0.01 0.01 0.01 -0.08 -0.02 -0.04 37 1 -0.05 -0.08 -0.02 0.01 0.01 0.03 0.02 -0.05 -0.13 38 6 -0.03 -0.06 0.01 0.01 0.02 -0.02 -0.07 -0.05 0.04 39 6 0.03 -0.06 -0.02 0.02 0.01 0.01 0.10 -0.10 -0.03 40 1 0.00 -0.08 -0.03 0.04 0.02 0.04 0.17 -0.05 0.06 41 6 0.02 0.04 0.00 0.01 -0.01 -0.01 0.07 -0.03 -0.13 42 6 0.02 0.02 0.00 0.00 -0.01 -0.01 0.07 0.02 -0.03 43 8 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.05 -0.04 44 1 -0.04 0.00 0.03 0.01 0.03 -0.02 -0.09 0.06 0.08 45 1 -0.03 0.02 0.08 0.02 0.17 -0.11 -0.07 0.01 0.01 46 6 0.00 0.00 0.01 0.02 -0.01 0.03 0.00 0.01 0.01 47 6 0.00 0.01 -0.01 -0.01 0.04 -0.03 0.00 0.02 -0.01 48 1 0.01 -0.01 0.03 0.03 -0.03 0.09 0.00 0.00 0.02 49 1 0.00 0.01 -0.01 -0.02 0.04 -0.03 0.01 0.01 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 51 1 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.04 52 1 0.01 -0.02 -0.01 0.03 -0.06 -0.04 0.01 -0.03 -0.01 53 1 0.00 0.00 0.02 0.00 -0.01 0.05 0.00 0.00 0.03 54 6 0.00 0.00 0.00 -0.01 0.00 -0.02 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 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.02 0.00 0.01 0.04 0.00 -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 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.01 63 1 0.00 0.00 0.01 0.00 -0.01 0.04 0.00 0.00 0.01 64 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 65 6 0.04 0.13 0.01 -0.02 -0.04 0.00 -0.02 -0.05 0.02 66 6 0.08 -0.08 0.00 0.04 -0.02 -0.01 0.02 -0.01 0.00 67 6 0.06 -0.02 0.06 -0.02 0.00 -0.02 -0.01 0.02 -0.01 68 1 0.18 -0.07 0.20 -0.06 0.02 -0.07 -0.07 0.05 -0.11 69 1 -0.01 -0.10 0.00 0.00 0.03 -0.01 0.03 0.07 0.00 70 1 0.02 -0.09 0.02 -0.01 0.03 -0.01 0.05 0.06 0.03 71 6 0.05 0.00 -0.08 -0.02 0.00 0.03 -0.05 -0.02 0.07 72 1 -0.01 -0.10 -0.03 0.00 0.02 0.02 -0.03 0.00 0.05 73 1 0.13 -0.01 -0.25 -0.04 0.00 0.08 -0.06 -0.02 0.09 74 1 0.01 -0.08 -0.05 0.00 0.02 0.02 -0.05 -0.02 0.07 75 6 0.02 0.02 -0.06 0.03 0.00 -0.06 0.00 0.00 -0.01 76 1 -0.05 0.08 0.01 0.00 0.00 -0.03 -0.02 0.01 0.01 77 1 -0.06 0.08 -0.02 0.02 0.00 -0.06 -0.01 0.01 -0.02 78 1 0.06 0.07 -0.22 0.02 0.00 -0.09 0.01 0.01 -0.04 79 6 0.08 0.02 0.07 0.03 0.01 0.03 0.03 0.00 0.02 80 1 0.01 0.05 0.04 0.01 0.01 0.05 0.02 0.00 0.02 81 1 0.03 0.05 0.06 -0.02 0.01 0.01 0.02 0.00 0.02 82 1 0.14 0.06 0.16 0.05 0.01 0.08 0.03 0.00 0.02 83 6 -0.08 0.05 0.02 0.02 -0.01 0.00 0.03 0.00 -0.01 84 1 -0.07 -0.07 0.00 0.02 0.03 0.00 -0.01 0.10 0.00 85 1 -0.07 -0.07 0.01 0.02 0.03 0.00 0.05 0.06 -0.02 86 1 -0.26 0.11 0.05 0.09 -0.03 -0.01 0.15 -0.04 -0.04 87 6 -0.05 -0.04 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 88 1 -0.18 -0.16 0.03 -0.11 -0.07 0.04 -0.02 -0.03 0.01 89 1 -0.09 0.05 0.00 -0.04 0.11 0.00 -0.02 0.01 -0.01 90 1 -0.06 0.08 0.00 -0.03 0.09 0.01 0.00 0.03 -0.01 76 77 78 A A A Frequencies -- 600.1504 603.7150 628.5130 Red. masses -- 4.3408 4.3970 6.2748 Frc consts -- 0.9212 0.9442 1.4604 IR Inten -- 10.4770 8.7392 0.7844 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.01 0.01 0.04 0.00 -0.01 0.00 0.00 0.00 4 8 0.02 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 0.00 5 7 0.03 -0.02 -0.01 -0.03 0.01 0.06 0.00 0.00 0.00 6 7 0.01 0.04 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 7 6 -0.01 0.00 -0.02 0.03 0.00 0.02 0.00 0.00 0.00 8 6 -0.05 -0.02 -0.19 0.08 0.03 0.25 0.00 0.00 -0.01 9 6 -0.01 -0.02 -0.03 0.01 0.05 0.04 0.00 0.00 0.00 10 1 0.02 -0.01 0.09 -0.01 0.03 -0.10 0.00 0.00 0.00 11 6 0.03 0.00 0.07 -0.07 0.00 -0.10 0.00 0.00 0.00 12 6 -0.02 -0.01 -0.09 0.00 0.01 0.13 0.00 0.00 0.00 13 1 -0.08 -0.03 -0.29 0.11 0.06 0.42 -0.01 0.00 -0.02 14 6 0.05 0.02 0.17 -0.08 -0.04 -0.24 0.00 0.00 0.01 15 6 0.01 0.01 -0.01 -0.04 -0.02 0.03 0.00 0.00 0.00 16 1 -0.03 0.06 -0.19 0.00 -0.08 0.22 0.00 0.00 -0.01 17 6 0.01 -0.01 -0.02 0.02 0.01 -0.04 0.00 0.00 0.00 18 1 0.01 -0.03 -0.02 0.08 0.05 -0.06 0.00 0.00 0.00 19 6 0.03 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 -0.01 0.04 -0.05 0.01 0.00 0.00 0.00 21 1 0.03 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 23 1 -0.03 0.06 0.02 -0.03 0.02 0.01 0.00 0.00 0.00 24 1 -0.01 -0.01 -0.05 -0.01 -0.01 -0.03 0.00 0.00 0.00 25 6 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 26 1 0.02 -0.02 -0.02 -0.02 0.01 -0.03 0.00 0.00 0.00 27 1 -0.01 -0.03 0.01 -0.02 -0.04 0.01 0.00 0.00 0.00 28 6 -0.02 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 29 1 -0.03 -0.03 -0.02 0.04 0.05 0.02 0.00 0.00 0.00 30 1 -0.01 -0.03 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 31 6 -0.01 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 0.00 32 1 0.01 -0.03 -0.01 0.09 -0.01 -0.08 0.00 0.00 0.00 33 6 0.01 0.08 0.02 -0.01 0.03 0.02 0.00 0.00 0.00 34 1 0.03 0.07 0.21 -0.01 0.03 0.14 0.00 0.00 0.00 35 6 -0.05 0.05 -0.23 -0.04 0.03 -0.17 0.00 0.00 0.00 36 6 -0.01 -0.02 0.15 -0.02 -0.02 0.10 0.00 0.00 0.00 37 1 0.04 -0.05 0.46 0.02 -0.05 0.32 0.00 0.00 0.00 38 6 -0.03 0.01 -0.13 -0.04 -0.01 -0.09 0.00 0.00 0.00 39 6 0.04 -0.03 0.05 0.02 -0.03 0.03 0.00 0.00 0.00 40 1 0.05 0.00 -0.06 0.03 -0.01 -0.07 0.00 0.00 0.00 41 6 0.06 -0.04 0.24 0.04 -0.03 0.18 0.00 0.00 0.00 42 6 0.01 0.00 0.01 0.02 0.01 0.01 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 44 1 -0.05 0.06 -0.19 -0.05 0.03 -0.12 0.00 0.00 0.00 45 1 0.04 0.01 0.13 -0.08 -0.03 -0.16 0.00 0.00 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 47 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.03 0.00 48 1 -0.01 0.00 -0.01 0.01 0.00 0.02 0.01 -0.04 -0.07 49 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.05 0.03 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.03 51 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.06 0.10 52 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.02 53 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.08 0.02 55 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.29 -0.01 0.07 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.01 57 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.35 0.01 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.18 0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.01 -0.07 60 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.14 0.30 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.08 -0.01 62 1 0.00 0.00 0.01 0.00 -0.01 -0.02 0.12 -0.33 -0.06 63 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.24 -0.19 -0.11 64 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.14 0.21 0.01 65 6 -0.01 -0.01 -0.05 0.00 0.01 -0.04 0.00 0.00 0.00 66 6 0.01 0.01 0.04 0.00 -0.02 -0.05 0.00 0.00 0.00 67 6 -0.07 -0.03 -0.07 -0.04 -0.02 -0.04 0.00 0.00 0.00 68 1 -0.04 -0.05 0.01 0.01 -0.04 0.04 0.00 0.00 0.00 69 1 -0.09 -0.06 -0.06 -0.07 -0.06 -0.03 0.00 0.00 0.00 70 1 -0.13 -0.07 -0.12 -0.10 -0.06 -0.08 0.00 0.00 0.00 71 6 0.03 0.04 -0.04 0.03 0.03 -0.05 0.00 0.00 0.00 72 1 0.07 0.10 -0.03 0.05 0.05 -0.03 0.00 0.00 0.00 73 1 0.00 0.04 0.09 0.02 0.03 0.02 0.00 0.00 0.00 74 1 0.10 0.11 -0.10 0.07 0.08 -0.08 0.00 0.00 0.00 75 6 -0.04 0.01 0.05 0.05 -0.01 -0.08 0.00 0.00 0.00 76 1 -0.09 0.03 0.10 0.11 -0.03 -0.14 0.00 0.00 0.00 77 1 -0.07 0.03 0.04 0.08 -0.03 -0.06 -0.01 0.00 0.00 78 1 -0.03 0.03 -0.02 0.06 -0.02 -0.01 0.00 0.00 -0.01 79 6 0.05 -0.01 0.04 -0.06 0.02 -0.04 0.00 0.00 0.00 80 1 0.09 -0.04 0.03 -0.13 0.06 -0.02 0.00 0.00 0.00 81 1 0.11 -0.04 0.07 -0.16 0.05 -0.08 0.00 0.00 0.00 82 1 0.01 -0.04 -0.05 0.01 0.07 0.09 0.00 0.00 0.00 83 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.07 -0.03 0.03 0.05 -0.04 0.02 0.00 0.00 0.00 85 1 -0.04 0.07 0.05 -0.04 0.03 0.04 0.00 0.00 0.00 86 1 0.06 -0.02 0.04 0.00 0.00 0.04 0.00 0.00 0.00 87 6 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 88 1 0.00 0.01 -0.03 -0.01 -0.04 0.05 0.00 0.00 0.00 89 1 -0.03 -0.04 -0.03 0.03 0.06 0.04 0.00 0.00 0.00 90 1 0.03 0.06 -0.04 -0.04 -0.08 0.05 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 649.6996 657.5003 673.7528 Red. masses -- 5.8399 5.9635 3.6340 Frc consts -- 1.4524 1.5189 0.9719 IR Inten -- 11.0236 18.0752 138.7039 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 -0.01 -0.02 0.01 -0.05 0.02 0.01 -0.01 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 -0.21 0.07 -0.15 0.23 -0.04 -0.02 0.04 -0.01 4 8 -0.08 0.25 0.00 0.04 0.18 -0.01 -0.02 0.00 0.00 5 7 0.08 -0.06 -0.03 -0.11 -0.03 0.08 -0.03 0.01 0.01 6 7 0.12 0.14 0.00 0.10 0.01 -0.05 -0.02 0.01 0.00 7 6 -0.04 0.05 0.01 -0.05 -0.07 0.02 -0.01 -0.01 0.00 8 6 0.03 0.03 -0.01 -0.02 -0.07 0.04 -0.01 -0.02 0.02 9 6 0.09 0.00 -0.01 -0.04 -0.06 0.00 -0.02 -0.02 0.00 10 1 0.11 0.00 0.02 -0.17 -0.02 -0.05 -0.05 -0.01 -0.02 11 6 0.04 -0.02 -0.03 0.16 0.07 -0.02 0.02 0.01 0.00 12 6 -0.10 0.04 0.04 0.21 0.01 -0.07 0.04 0.00 -0.01 13 1 -0.19 -0.03 0.11 0.25 0.05 -0.12 0.05 0.00 -0.03 14 6 -0.08 0.10 -0.02 0.10 -0.08 0.00 0.02 -0.01 0.00 15 6 0.05 0.05 -0.01 -0.09 -0.06 0.04 -0.03 0.00 0.01 16 1 0.17 0.13 0.01 -0.23 -0.14 -0.02 -0.05 -0.02 0.01 17 6 -0.02 -0.02 0.01 -0.05 -0.06 -0.03 0.00 0.00 0.00 18 1 -0.06 0.00 0.03 -0.07 -0.05 -0.02 0.02 -0.01 -0.01 19 6 -0.05 0.03 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 20 1 -0.06 0.08 0.00 0.03 -0.01 0.03 0.00 -0.01 -0.02 21 1 -0.05 0.05 0.00 -0.05 0.04 0.02 0.04 0.00 -0.01 22 6 0.01 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 23 1 0.00 0.02 0.01 -0.01 0.04 0.01 -0.02 0.02 0.01 24 1 0.05 0.06 -0.01 -0.01 0.00 -0.02 -0.01 -0.02 -0.03 25 6 0.01 -0.04 0.01 0.00 0.02 0.00 0.00 0.00 0.00 26 1 0.07 -0.07 0.00 0.00 0.03 -0.02 -0.02 0.02 -0.02 27 1 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.01 -0.03 0.00 28 6 -0.06 -0.06 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 29 1 -0.06 -0.10 -0.02 -0.02 0.01 -0.04 0.01 0.01 0.00 30 1 -0.04 -0.09 -0.02 0.07 0.07 -0.02 0.02 0.00 0.00 31 6 -0.02 0.01 0.02 0.06 -0.04 0.02 -0.01 0.02 -0.01 32 1 -0.06 -0.05 0.03 0.10 -0.03 0.00 -0.01 0.02 -0.02 33 6 0.11 0.07 -0.01 0.08 0.01 -0.01 -0.02 0.00 0.01 34 1 0.28 -0.01 -0.05 0.16 -0.03 0.01 -0.02 0.00 0.00 35 6 -0.08 -0.12 0.04 -0.05 -0.06 0.01 0.00 0.00 -0.01 36 6 -0.18 -0.12 -0.02 -0.17 -0.05 0.00 0.01 -0.01 0.00 37 1 -0.30 -0.09 -0.08 -0.19 -0.04 -0.03 0.01 -0.01 0.01 38 6 0.01 0.04 0.03 -0.14 -0.01 0.03 0.03 0.00 0.00 39 6 0.17 0.00 -0.03 0.05 -0.05 -0.02 0.01 0.01 0.00 40 1 0.22 0.05 -0.08 0.12 0.03 -0.05 0.00 0.00 -0.01 41 6 0.10 -0.03 -0.01 0.05 -0.04 0.00 0.00 0.01 0.01 42 6 0.00 -0.06 -0.02 0.06 -0.02 -0.01 -0.01 0.00 0.00 43 8 0.02 0.01 0.01 0.00 -0.02 -0.03 0.01 0.05 0.05 44 1 -0.05 0.30 0.04 -0.17 0.14 0.03 0.03 0.01 0.00 45 1 0.07 -0.15 -0.02 0.13 0.24 -0.03 0.01 0.06 -0.01 46 6 0.00 0.02 0.00 0.00 -0.02 -0.01 -0.06 0.19 0.05 47 6 -0.01 -0.03 0.03 0.01 0.03 -0.02 -0.14 -0.18 0.09 48 1 0.00 0.02 -0.02 0.00 -0.03 0.02 -0.03 0.24 -0.04 49 1 0.02 -0.05 0.03 -0.02 0.06 -0.02 0.02 -0.29 0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.03 51 1 0.01 -0.01 -0.06 -0.02 0.02 0.07 0.18 -0.16 -0.45 52 1 0.00 0.06 0.04 0.00 -0.06 -0.03 0.09 0.25 0.11 53 1 0.01 0.03 -0.02 -0.01 -0.03 0.02 0.08 0.26 0.06 54 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.10 0.07 0.00 55 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 0.03 -0.03 56 6 0.01 -0.01 0.00 -0.02 0.01 0.01 0.14 -0.05 -0.08 57 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.06 0.02 0.07 58 1 -0.01 -0.01 -0.03 0.01 0.01 0.02 -0.11 -0.09 -0.12 59 6 0.02 0.00 0.00 -0.02 0.01 0.00 0.16 -0.05 0.03 60 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.05 -0.07 -0.13 61 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.10 -0.09 -0.03 62 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.04 0.04 0.06 63 1 0.02 0.01 -0.01 -0.03 -0.02 0.00 0.22 0.12 0.02 64 1 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.19 -0.02 -0.12 65 6 -0.02 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 66 6 -0.01 -0.01 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 67 6 -0.01 -0.02 -0.03 0.03 -0.01 0.02 -0.01 0.00 -0.01 68 1 0.02 -0.03 -0.03 0.08 -0.03 0.06 -0.01 0.00 -0.02 69 1 -0.03 -0.03 -0.07 0.00 -0.04 -0.01 -0.01 0.00 -0.01 70 1 0.02 -0.02 -0.01 0.02 -0.03 0.01 -0.01 0.00 -0.01 71 6 0.00 -0.03 0.03 0.02 0.00 -0.03 0.00 0.00 0.01 72 1 -0.02 -0.06 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 73 1 0.03 -0.04 0.02 0.06 -0.01 -0.08 -0.01 0.00 0.02 74 1 0.01 -0.02 0.01 0.02 -0.02 -0.03 0.00 0.00 0.01 75 6 0.00 0.02 0.01 -0.03 -0.02 0.05 0.00 0.00 0.00 76 1 0.01 0.02 0.00 -0.01 -0.05 0.03 0.00 -0.01 0.00 77 1 -0.02 0.03 0.04 0.03 -0.06 -0.01 0.01 -0.01 -0.01 78 1 0.02 0.04 -0.01 -0.07 -0.07 0.14 -0.01 -0.01 0.01 79 6 0.00 0.02 -0.01 -0.05 -0.02 -0.04 0.00 0.00 0.00 80 1 -0.03 0.03 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.00 81 1 0.01 0.02 0.00 -0.04 -0.04 -0.04 -0.01 0.00 0.00 82 1 0.02 0.03 0.00 -0.11 -0.06 -0.09 -0.01 -0.01 0.00 83 6 -0.04 0.03 0.01 -0.05 0.04 0.01 0.01 -0.01 0.00 84 1 -0.04 0.08 0.02 -0.05 0.03 0.01 0.01 0.00 0.00 85 1 -0.05 0.08 0.02 -0.05 0.03 0.01 0.01 0.00 0.00 86 1 0.03 0.01 -0.01 -0.07 0.05 0.01 0.02 -0.01 0.00 87 6 -0.02 -0.04 0.01 0.05 0.09 -0.01 0.01 0.01 0.00 88 1 -0.01 -0.02 0.01 0.09 0.12 -0.02 0.00 0.01 0.00 89 1 -0.02 -0.06 0.00 0.07 0.07 -0.01 0.01 0.02 0.00 90 1 -0.02 -0.06 0.00 0.05 0.06 -0.01 0.00 0.01 0.00 82 83 84 A A A Frequencies -- 678.7488 693.3707 706.2544 Red. masses -- 5.1517 6.9686 1.8810 Frc consts -- 1.3984 1.9739 0.5528 IR Inten -- 43.4598 31.5429 160.4321 Atom AN X Y Z X Y Z X Y Z 1 25 0.05 -0.02 0.00 -0.01 -0.09 0.03 0.00 0.00 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.07 0.02 0.00 0.11 0.26 -0.13 0.00 0.00 0.00 4 8 -0.19 0.06 0.02 -0.08 0.14 0.00 0.00 0.01 0.00 5 7 -0.05 -0.04 0.04 0.03 0.13 -0.09 0.01 0.00 0.00 6 7 -0.12 0.08 0.08 0.01 0.02 -0.02 0.00 0.00 0.00 7 6 -0.03 -0.03 0.01 0.11 0.05 -0.04 0.00 0.00 -0.01 8 6 0.01 -0.03 0.02 -0.05 0.08 0.01 0.00 0.00 0.00 9 6 0.02 -0.01 -0.01 -0.16 0.04 0.03 0.00 0.01 0.00 10 1 -0.04 0.01 -0.03 -0.02 -0.03 -0.04 0.01 0.00 -0.02 11 6 0.09 0.03 -0.02 -0.28 -0.06 0.09 -0.01 0.00 0.01 12 6 0.05 0.03 -0.02 0.03 -0.15 -0.01 -0.01 0.00 0.00 13 1 0.05 0.03 -0.02 0.13 -0.05 -0.13 0.00 0.00 -0.02 14 6 0.01 -0.02 0.00 0.08 -0.06 0.03 0.00 0.00 0.00 15 6 -0.05 -0.03 0.02 0.08 0.02 -0.06 0.01 0.00 0.00 16 1 -0.10 -0.05 -0.01 0.09 -0.03 0.06 0.00 -0.01 -0.01 17 6 -0.02 -0.04 -0.03 0.06 0.10 0.07 0.00 0.01 0.00 18 1 0.10 -0.06 -0.08 0.05 0.05 0.08 0.00 0.01 0.00 19 6 0.07 -0.05 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 -0.04 -0.04 -0.11 -0.03 -0.01 -0.02 0.00 0.00 0.00 21 1 0.19 0.01 -0.05 0.04 -0.09 -0.02 0.00 -0.01 0.00 22 6 0.03 -0.02 0.02 -0.02 -0.03 -0.02 0.00 0.00 0.00 23 1 -0.13 0.18 0.06 0.07 -0.13 -0.04 0.00 0.00 0.00 24 1 -0.03 -0.11 -0.23 0.03 0.03 0.11 0.00 0.00 0.00 25 6 0.03 -0.01 0.02 -0.01 -0.03 -0.01 0.00 0.00 0.00 26 1 -0.07 0.09 -0.19 0.03 -0.09 0.14 0.00 0.00 0.00 27 1 -0.06 -0.23 0.03 0.05 0.11 -0.02 0.00 0.00 0.00 28 6 0.04 0.04 0.00 -0.04 -0.04 -0.01 0.00 0.00 0.00 29 1 0.02 0.02 -0.03 0.05 -0.02 0.08 0.01 0.00 0.01 30 1 0.07 -0.06 -0.01 -0.14 -0.07 0.04 -0.01 -0.01 0.00 31 6 -0.09 0.10 -0.07 -0.01 0.01 0.00 0.00 0.00 0.00 32 1 -0.03 0.12 -0.09 -0.11 -0.04 0.04 0.00 0.00 0.00 33 6 -0.11 -0.01 0.03 0.00 0.02 0.01 0.00 0.00 0.00 34 1 -0.10 -0.01 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 35 6 -0.01 -0.03 -0.02 -0.03 -0.04 0.00 0.00 0.00 0.00 36 6 0.10 -0.08 -0.02 -0.05 -0.08 -0.01 0.00 0.00 0.00 37 1 0.00 -0.05 0.03 -0.12 -0.06 -0.02 -0.01 0.00 0.00 38 6 0.29 0.04 -0.02 0.08 0.02 0.01 0.01 0.00 0.00 39 6 0.10 0.08 -0.01 0.09 0.02 -0.02 0.00 0.00 0.00 40 1 -0.01 -0.02 -0.03 0.07 0.01 -0.05 0.00 0.00 0.00 41 6 0.01 0.07 0.03 0.03 0.02 0.02 0.00 0.00 0.00 42 6 -0.13 0.01 0.00 -0.04 0.01 -0.01 -0.01 0.00 0.00 43 8 -0.01 -0.01 -0.01 0.00 0.05 0.06 0.00 -0.02 -0.03 44 1 0.29 0.08 0.00 0.06 0.14 0.01 0.01 0.00 0.00 45 1 0.09 0.05 -0.02 -0.32 0.06 0.05 -0.01 -0.01 -0.01 46 6 0.01 -0.04 -0.02 0.01 -0.03 -0.04 0.01 -0.01 0.01 47 6 0.03 0.03 -0.02 0.02 -0.02 0.02 0.02 0.04 -0.02 48 1 0.01 -0.05 0.02 0.03 -0.03 -0.02 -0.03 0.01 -0.06 49 1 0.00 0.05 0.00 0.03 -0.03 0.04 -0.04 0.08 -0.06 50 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 51 1 -0.04 0.03 0.09 -0.03 0.03 -0.01 -0.01 0.01 0.06 52 1 -0.02 -0.05 -0.02 -0.05 0.07 0.07 -0.01 -0.07 -0.03 53 1 -0.02 -0.05 -0.01 -0.02 -0.01 -0.08 -0.01 -0.04 0.01 54 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.12 55 6 0.01 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.02 -0.10 56 6 -0.03 0.01 0.02 0.00 0.00 0.02 -0.04 0.01 -0.07 57 6 0.01 -0.01 -0.02 0.01 0.01 -0.02 0.04 0.00 0.13 58 1 0.02 0.02 0.03 0.01 0.02 0.02 -0.07 -0.05 -0.47 59 6 -0.03 0.01 -0.01 -0.02 0.00 -0.02 0.00 0.01 0.14 60 1 -0.01 0.02 0.03 0.01 0.00 0.04 -0.12 0.01 -0.51 61 6 0.02 0.02 0.01 0.01 0.01 0.02 0.01 0.01 -0.06 62 1 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.03 -0.02 -0.15 63 1 -0.04 -0.02 -0.01 -0.03 -0.01 -0.03 -0.07 -0.03 -0.17 64 1 0.04 0.01 0.03 0.03 0.00 0.05 -0.08 -0.02 -0.57 65 6 -0.02 -0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 66 6 -0.01 0.02 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 67 6 -0.07 -0.01 -0.08 -0.03 -0.01 -0.04 0.00 0.00 0.00 68 1 -0.11 0.01 -0.15 -0.03 -0.01 -0.06 0.00 0.00 0.00 69 1 -0.04 0.02 -0.07 -0.03 -0.01 -0.04 0.00 0.00 0.00 70 1 -0.04 0.02 -0.06 -0.02 0.00 -0.03 0.00 0.00 0.00 71 6 -0.04 -0.04 0.08 -0.01 -0.02 0.03 0.00 0.00 0.00 72 1 -0.02 0.01 0.07 -0.01 -0.01 0.03 0.00 0.00 0.00 73 1 -0.07 -0.04 0.17 -0.02 -0.02 0.07 0.00 0.00 0.00 74 1 -0.02 0.01 0.06 0.00 0.00 0.02 0.00 0.00 0.00 75 6 -0.01 0.00 0.03 0.05 -0.01 -0.10 0.00 0.00 0.00 76 1 0.00 -0.02 0.02 0.02 0.02 -0.07 0.00 0.00 0.00 77 1 0.00 -0.02 0.02 0.02 0.01 -0.09 0.00 0.00 0.00 78 1 -0.03 -0.02 0.07 0.06 0.01 -0.17 0.00 0.00 0.00 79 6 -0.03 0.00 -0.03 0.08 -0.01 0.08 0.00 0.00 0.00 80 1 -0.01 -0.01 -0.02 0.05 0.01 0.07 0.00 0.00 0.00 81 1 -0.02 -0.01 -0.03 0.05 0.02 0.06 0.00 0.00 0.00 82 1 -0.05 -0.01 -0.05 0.11 0.01 0.14 0.00 0.00 0.00 83 6 0.06 -0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 84 1 0.05 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 85 1 0.05 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 86 1 0.15 -0.08 -0.03 0.06 -0.03 -0.01 0.00 0.00 0.00 87 6 0.02 0.03 0.00 -0.03 -0.06 0.01 0.00 0.00 0.00 88 1 0.04 0.05 -0.01 -0.10 -0.13 0.02 0.00 0.00 0.00 89 1 0.03 0.02 0.00 -0.05 -0.02 0.01 0.00 0.00 0.00 90 1 0.02 0.02 0.00 -0.04 -0.02 0.01 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 723.9868 737.0824 746.9448 Red. masses -- 3.1769 4.0600 3.9989 Frc consts -- 0.9811 1.2996 1.3145 IR Inten -- 530.3553 68.2273 12.0960 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.00 -0.08 0.01 -0.02 -0.03 -0.02 -0.03 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.01 -0.05 -0.03 0.02 0.00 0.02 0.00 4 8 0.00 -0.04 0.00 0.00 0.01 0.00 0.05 0.02 -0.01 5 7 -0.02 -0.03 0.01 -0.07 0.19 -0.04 0.00 0.00 -0.01 6 7 0.00 -0.03 0.00 0.01 -0.01 0.01 0.01 0.20 0.07 7 6 -0.02 0.02 -0.01 -0.01 -0.11 0.03 0.00 0.01 -0.01 8 6 -0.03 -0.01 0.02 0.08 -0.07 -0.04 -0.01 0.01 0.00 9 6 -0.03 -0.05 0.01 0.12 0.10 -0.03 -0.01 -0.01 0.00 10 1 -0.06 -0.04 0.00 0.08 0.12 -0.02 -0.01 -0.01 -0.02 11 6 0.03 0.01 -0.01 0.02 0.03 0.00 0.00 0.00 0.01 12 6 0.03 0.00 -0.01 -0.11 0.07 0.03 0.01 -0.01 0.00 13 1 0.01 -0.02 0.01 -0.10 0.09 -0.06 0.00 -0.01 -0.04 14 6 0.00 0.04 -0.02 -0.04 -0.14 0.04 0.01 0.01 0.01 15 6 -0.03 0.04 0.02 0.01 -0.13 -0.04 0.00 0.01 -0.01 16 1 0.00 0.06 0.01 -0.11 -0.25 0.04 0.01 0.00 0.02 17 6 -0.02 -0.04 -0.04 0.09 0.17 0.11 -0.03 0.00 0.05 18 1 -0.04 -0.03 -0.03 0.15 0.12 0.08 0.10 -0.05 0.00 19 6 0.01 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.03 0.04 20 1 0.05 0.01 0.04 -0.05 -0.09 -0.06 -0.22 0.04 -0.18 21 1 -0.06 0.03 0.02 0.13 -0.14 -0.04 0.25 0.00 -0.09 22 6 0.01 0.01 0.00 -0.04 -0.05 -0.02 0.04 -0.05 0.02 23 1 -0.01 0.03 0.01 0.09 -0.16 -0.06 -0.11 0.15 0.06 24 1 -0.02 -0.01 -0.01 0.03 0.04 0.14 0.03 -0.09 -0.24 25 6 0.00 0.02 0.01 -0.02 -0.04 -0.02 0.05 -0.04 0.01 26 1 -0.01 0.03 -0.04 0.00 -0.12 0.21 -0.03 0.03 -0.12 27 1 -0.02 -0.03 0.01 0.07 0.18 -0.04 -0.03 -0.17 0.03 28 6 0.01 0.01 0.01 0.01 -0.03 -0.04 -0.02 0.01 -0.03 29 1 -0.05 0.00 -0.06 0.19 0.08 0.18 0.08 -0.06 0.06 30 1 0.08 0.06 -0.02 -0.24 -0.09 0.08 -0.13 -0.20 0.02 31 6 0.01 -0.02 0.02 0.03 0.01 -0.06 -0.14 0.16 -0.09 32 1 0.05 0.02 0.01 -0.06 -0.07 -0.02 -0.18 0.08 -0.08 33 6 -0.02 0.02 -0.01 0.00 0.01 0.01 0.05 -0.09 0.02 34 1 -0.06 0.04 0.00 -0.01 0.01 -0.02 0.25 -0.18 -0.07 35 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.09 -0.12 -0.03 36 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.07 0.09 0.00 37 1 0.03 0.00 -0.02 -0.01 -0.01 0.00 0.02 0.11 0.06 38 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 39 6 0.02 -0.02 0.00 0.01 -0.01 -0.01 -0.13 0.05 0.01 40 1 0.03 -0.01 0.00 0.02 0.00 -0.02 -0.09 0.09 0.01 41 6 0.01 0.01 0.00 0.01 0.00 0.01 -0.05 -0.11 0.02 42 6 0.01 0.02 0.00 0.01 0.01 -0.01 0.06 -0.11 -0.03 43 8 0.00 0.11 0.21 0.00 0.04 0.06 -0.01 0.02 0.03 44 1 -0.02 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.18 0.02 45 1 0.02 0.07 -0.02 0.05 -0.20 -0.07 -0.01 0.02 -0.03 46 6 0.05 -0.09 -0.13 0.01 -0.02 -0.03 0.01 -0.02 -0.02 47 6 0.06 -0.08 0.07 0.01 -0.03 0.02 0.01 -0.01 0.01 48 1 0.18 -0.12 0.03 0.05 -0.04 0.02 0.04 -0.03 0.04 49 1 0.19 -0.16 0.23 0.04 -0.05 0.05 0.04 -0.03 0.04 50 6 0.00 0.02 0.07 0.00 0.01 0.02 0.00 0.01 0.02 51 1 -0.11 0.08 -0.04 -0.03 0.02 -0.02 -0.02 0.02 0.00 52 1 -0.18 0.25 0.27 -0.05 0.08 0.08 -0.03 0.04 0.05 53 1 -0.05 -0.02 -0.26 -0.01 0.00 -0.07 -0.01 0.00 -0.03 54 6 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 55 6 0.02 0.02 0.04 0.00 0.01 0.02 0.00 0.01 0.01 56 6 -0.01 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.02 57 6 0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 58 1 -0.02 0.00 -0.23 -0.01 0.00 -0.05 0.00 0.00 -0.04 59 6 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 60 1 -0.02 0.01 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.03 61 6 0.03 0.02 0.05 0.01 0.00 0.02 0.01 0.00 0.02 62 1 -0.05 0.00 -0.33 -0.01 0.00 -0.10 -0.01 0.00 -0.09 63 1 -0.11 -0.02 -0.32 -0.02 0.00 -0.10 -0.02 0.00 -0.09 64 1 0.01 -0.02 -0.24 0.00 -0.01 -0.06 0.00 -0.01 -0.06 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 0.07 68 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.08 0.00 0.10 69 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.06 0.00 0.07 70 1 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.06 0.00 0.07 71 6 0.00 0.00 0.01 0.00 0.00 0.00 0.05 0.03 -0.09 72 1 0.00 0.00 0.01 0.00 0.00 0.00 0.05 0.03 -0.08 73 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.05 0.03 -0.09 74 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.04 -0.10 75 6 0.01 0.00 -0.01 -0.04 0.00 0.09 0.00 0.00 -0.01 76 1 0.01 0.00 -0.01 -0.05 -0.01 0.10 0.00 0.00 -0.01 77 1 0.01 0.00 -0.01 -0.04 0.00 0.09 0.00 0.00 -0.01 78 1 0.01 0.00 -0.01 -0.05 0.00 0.11 0.00 0.00 -0.01 79 6 0.01 0.00 0.01 -0.07 0.00 -0.06 0.00 0.00 0.01 80 1 0.00 0.00 0.01 -0.05 -0.01 -0.06 0.01 0.00 0.01 81 1 0.00 0.00 0.01 -0.06 -0.02 -0.06 0.00 0.00 0.01 82 1 0.01 0.00 0.01 -0.09 -0.01 -0.10 0.01 0.00 0.01 83 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.08 0.06 0.02 84 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.09 0.06 0.02 85 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.09 0.07 0.02 86 1 0.01 -0.01 0.00 0.01 0.00 0.00 -0.10 0.07 0.02 87 6 -0.01 -0.01 0.00 0.05 0.08 -0.01 0.00 -0.01 0.00 88 1 -0.02 -0.02 0.00 0.07 0.10 -0.02 0.00 -0.01 0.00 89 1 -0.01 0.00 0.00 0.06 0.07 -0.01 0.00 -0.01 0.00 90 1 -0.01 0.00 0.00 0.06 0.08 -0.01 0.00 -0.01 0.00 88 89 90 A A A Frequencies -- 778.5078 778.7764 783.2585 Red. masses -- 1.6164 1.5809 1.9263 Frc consts -- 0.5772 0.5649 0.6963 IR Inten -- 50.8105 121.0091 122.6210 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 5 7 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 7 6 0.03 0.02 0.17 0.01 0.00 0.04 -0.01 0.00 0.00 8 6 -0.02 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.01 9 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 0.02 0.41 0.02 0.01 0.09 -0.01 0.00 0.00 11 6 -0.02 -0.01 -0.10 -0.01 0.00 -0.02 0.01 0.00 0.00 12 6 -0.01 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.14 0.04 0.51 0.03 0.01 0.11 0.00 0.00 0.01 14 6 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 -0.01 27 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.01 35 6 0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 36 6 0.00 0.00 0.01 -0.01 0.00 -0.06 0.00 0.01 -0.01 37 1 -0.01 0.01 -0.11 0.03 -0.04 0.51 0.01 0.00 0.06 38 6 0.00 0.00 0.02 -0.01 0.01 -0.10 -0.01 0.00 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 1 -0.01 0.01 -0.09 0.04 -0.05 0.40 0.01 0.00 0.04 41 6 0.00 0.00 0.02 -0.01 0.01 -0.07 0.00 0.00 0.00 42 6 0.00 0.00 -0.04 0.02 -0.01 0.16 0.01 0.00 0.01 43 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.03 0.09 44 1 -0.01 0.01 -0.15 0.06 -0.06 0.68 0.00 -0.01 0.08 45 1 0.16 0.04 0.64 0.03 0.01 0.14 0.01 0.00 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 48 1 0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 0.09 -0.29 49 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.02 52 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.07 0.10 0.10 53 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.04 -0.15 54 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 0.17 55 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.03 -0.09 56 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.05 0.02 -0.08 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 58 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.07 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 60 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 0.02 0.16 61 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.11 62 1 0.00 0.00 0.01 0.00 0.00 -0.05 0.06 -0.01 0.51 63 1 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.04 0.54 64 1 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.10 0.03 0.39 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 82 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 6 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 -0.01 0.00 -0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 816.1674 820.3186 821.8223 Red. masses -- 2.5374 3.4015 2.6431 Frc consts -- 0.9958 1.3486 1.0518 IR Inten -- 3.0771 1.6505 1.5557 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 -0.01 -0.02 0.01 0.00 0.02 -0.01 0.01 -0.04 4 8 0.01 -0.01 0.01 0.00 -0.02 0.05 -0.02 0.00 0.01 5 7 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.00 0.03 0.02 6 7 0.02 -0.04 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 7 6 0.01 0.05 0.12 -0.01 -0.01 -0.09 0.04 0.01 0.17 8 6 -0.05 0.03 -0.12 0.02 0.00 0.08 -0.03 -0.02 -0.16 9 6 0.01 -0.01 0.05 -0.01 0.00 -0.03 0.02 0.01 0.06 10 1 0.00 -0.02 -0.04 0.00 0.00 0.03 -0.02 0.01 -0.07 11 6 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 12 6 0.06 -0.01 0.06 -0.02 0.00 -0.05 0.02 0.01 0.10 13 1 -0.02 -0.04 -0.22 0.03 0.01 0.15 -0.07 -0.01 -0.28 14 6 -0.01 0.01 -0.08 0.01 0.01 0.06 -0.03 -0.02 -0.13 15 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 16 1 0.05 -0.03 0.13 -0.02 0.03 -0.07 0.04 -0.04 0.12 17 6 -0.02 -0.03 0.07 0.00 0.00 0.00 0.01 0.01 -0.05 18 1 0.05 -0.09 0.04 -0.02 -0.01 0.01 -0.03 0.09 -0.03 19 6 -0.10 -0.01 0.07 0.00 0.00 -0.01 0.07 0.00 -0.07 20 1 -0.38 0.01 -0.22 0.03 0.01 0.02 0.31 -0.01 0.19 21 1 0.24 0.05 -0.09 -0.03 -0.01 0.01 -0.23 -0.06 0.08 22 6 -0.03 0.01 0.05 0.00 0.01 -0.01 0.02 0.00 -0.04 23 1 -0.02 0.12 0.04 0.02 -0.03 -0.01 0.01 -0.12 -0.03 24 1 0.00 0.03 -0.03 0.00 0.02 0.04 0.00 -0.01 0.05 25 6 0.02 0.02 -0.05 0.00 0.00 0.00 -0.01 0.00 0.05 26 1 0.00 0.01 0.05 0.00 0.00 0.00 -0.01 0.03 -0.10 27 1 0.01 0.14 -0.04 0.01 -0.01 0.00 -0.01 -0.16 0.03 28 6 0.09 0.03 -0.06 0.00 0.00 0.01 -0.06 -0.02 0.06 29 1 0.34 0.08 0.21 -0.04 0.00 -0.03 -0.28 -0.05 -0.18 30 1 -0.23 -0.03 0.09 0.04 0.00 -0.01 0.22 0.01 -0.08 31 6 0.03 -0.01 -0.08 0.00 -0.01 0.01 -0.03 0.00 0.05 32 1 0.01 -0.07 -0.07 -0.02 0.01 0.02 0.00 0.06 0.04 33 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 34 1 -0.01 0.00 -0.07 -0.03 0.01 -0.19 -0.01 0.01 -0.03 35 6 -0.01 0.01 0.04 0.02 -0.01 0.18 0.01 -0.01 0.04 36 6 -0.02 -0.01 -0.03 0.00 0.03 -0.14 0.02 0.02 -0.03 37 1 0.00 -0.03 0.09 0.06 -0.02 0.38 0.03 0.01 0.09 38 6 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 39 6 0.01 -0.01 -0.02 -0.01 0.01 -0.10 0.00 0.00 -0.02 40 1 0.00 -0.02 0.01 0.02 -0.01 0.09 0.02 0.01 0.03 41 6 0.01 0.03 0.06 0.03 -0.03 0.23 0.01 -0.04 0.05 42 6 -0.01 0.03 -0.06 -0.03 0.02 -0.25 -0.01 -0.02 -0.06 43 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 -0.01 0.01 0.14 0.06 -0.08 0.66 0.03 -0.03 0.15 45 1 -0.06 0.03 -0.33 0.05 0.01 0.23 -0.12 -0.04 -0.45 46 6 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.04 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 48 1 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.04 49 1 0.01 0.00 -0.01 0.01 0.00 0.00 -0.06 0.03 0.00 50 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 51 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.02 52 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 54 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 55 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 57 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 58 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 0.02 59 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 62 1 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.04 0.05 0.03 63 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.02 0.01 64 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 65 6 0.01 0.03 0.01 0.00 0.00 0.01 -0.01 -0.03 0.00 66 6 -0.03 0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 67 6 -0.03 0.00 -0.04 -0.02 0.00 -0.03 0.02 0.00 0.02 68 1 0.00 -0.01 0.01 0.03 -0.03 0.05 0.00 0.00 0.01 69 1 -0.06 -0.03 -0.05 -0.06 -0.05 -0.05 0.03 0.01 0.03 70 1 -0.05 -0.03 -0.06 -0.06 -0.05 -0.06 0.03 0.00 0.03 71 6 -0.01 0.00 0.02 0.02 0.01 -0.03 0.02 0.01 -0.04 72 1 -0.02 -0.01 0.02 0.05 0.06 -0.04 0.04 0.04 -0.04 73 1 -0.01 0.00 0.01 -0.01 0.01 0.05 0.00 0.01 0.02 74 1 -0.02 -0.01 0.04 0.04 0.07 -0.06 0.04 0.04 -0.06 75 6 0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.04 76 1 0.02 0.01 -0.04 0.01 -0.01 -0.01 -0.05 0.03 0.07 77 1 0.01 0.00 -0.03 0.01 -0.01 -0.01 -0.05 0.02 0.05 78 1 0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 0.02 -0.04 79 6 0.05 0.01 0.05 -0.02 0.00 -0.02 0.01 0.00 0.01 80 1 0.11 -0.02 0.07 -0.04 0.01 -0.02 0.04 -0.02 0.01 81 1 0.11 -0.02 0.08 -0.04 0.01 -0.03 0.04 -0.02 0.02 82 1 -0.01 -0.03 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.04 83 6 0.04 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.02 0.01 84 1 0.04 -0.06 -0.01 0.01 -0.01 0.00 -0.04 0.06 0.02 85 1 0.04 -0.06 -0.01 -0.01 0.00 0.01 -0.04 0.06 0.01 86 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 87 6 -0.04 -0.04 0.01 0.01 0.01 0.00 0.01 0.01 0.00 88 1 0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 89 1 -0.03 -0.10 0.00 0.01 0.02 0.00 0.00 0.03 -0.01 90 1 -0.02 -0.09 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 94 95 96 A A A Frequencies -- 824.0156 837.4821 843.3723 Red. masses -- 3.8533 3.1912 2.9735 Frc consts -- 1.5415 1.3187 1.2461 IR Inten -- 11.8633 49.2479 4.7783 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.01 0.08 0.04 -0.04 -0.08 -0.04 0.03 4 8 -0.01 0.00 0.00 0.10 0.00 -0.01 0.08 0.00 -0.01 5 7 0.00 0.01 0.00 0.02 -0.02 0.00 -0.02 0.05 0.01 6 7 -0.01 0.01 0.00 0.02 0.04 0.00 0.01 0.05 0.01 7 6 0.01 0.00 0.04 0.04 -0.01 0.02 -0.04 0.00 0.00 8 6 -0.01 0.00 -0.04 0.00 -0.08 -0.02 0.00 0.07 0.01 9 6 0.00 0.00 0.01 -0.04 -0.05 0.02 0.05 0.05 -0.02 10 1 0.00 0.00 -0.01 -0.12 -0.02 0.02 0.13 0.03 -0.03 11 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.00 12 6 0.00 0.00 0.02 -0.04 0.04 0.02 0.03 -0.03 -0.01 13 1 -0.01 0.00 -0.05 -0.08 0.01 -0.01 0.07 -0.01 -0.01 14 6 -0.01 0.00 -0.03 -0.02 0.03 -0.03 0.02 -0.05 0.02 15 6 0.00 0.00 0.00 0.00 0.07 0.00 0.01 -0.07 0.00 16 1 0.00 -0.01 0.02 0.08 0.11 0.04 -0.09 -0.12 -0.05 17 6 0.00 0.01 -0.02 -0.02 -0.02 -0.01 0.01 0.05 -0.02 18 1 -0.01 0.03 -0.01 -0.02 -0.01 0.00 -0.01 0.08 -0.01 19 6 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.07 0.01 -0.04 20 1 0.08 0.00 0.04 -0.02 0.05 0.00 0.21 -0.01 0.12 21 1 -0.05 0.02 0.02 -0.01 0.02 0.00 -0.11 -0.05 0.05 22 6 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.03 -0.02 -0.04 23 1 0.01 -0.02 -0.01 -0.05 0.04 0.02 0.00 -0.07 -0.03 24 1 0.00 -0.01 0.00 0.01 -0.03 -0.08 0.02 -0.03 -0.01 25 6 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.03 0.04 26 1 0.00 -0.01 0.01 0.00 0.03 -0.06 -0.01 -0.01 -0.02 27 1 0.00 -0.02 0.01 -0.03 -0.06 0.02 -0.01 -0.10 0.03 28 6 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.06 -0.01 0.03 29 1 -0.07 -0.01 -0.04 -0.03 -0.05 -0.02 -0.18 -0.04 -0.10 30 1 0.05 0.01 -0.02 0.00 -0.03 -0.01 0.10 -0.02 -0.05 31 6 0.00 0.00 0.01 -0.03 0.03 0.00 -0.03 0.03 0.02 32 1 0.00 0.03 0.01 -0.03 0.02 0.00 -0.03 0.05 0.02 33 6 -0.01 0.00 0.00 0.03 -0.07 0.00 0.02 -0.06 0.00 34 1 -0.01 0.00 0.00 0.12 -0.11 -0.01 0.10 -0.10 0.00 35 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.01 -0.05 0.00 36 6 0.01 0.01 0.00 -0.04 -0.06 0.00 -0.02 -0.04 0.00 37 1 0.01 0.01 0.00 -0.08 -0.05 0.01 -0.06 -0.03 0.00 38 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 39 6 0.00 0.00 0.00 -0.07 0.04 0.01 -0.06 0.03 0.01 40 1 0.01 0.00 0.00 -0.14 -0.03 0.01 -0.12 -0.02 0.01 41 6 0.00 -0.01 0.00 -0.03 0.09 0.02 -0.02 0.06 0.01 42 6 0.00 -0.01 0.00 0.04 0.03 -0.01 0.04 0.01 -0.01 43 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.02 -0.03 0.00 45 1 -0.02 -0.01 -0.08 -0.04 0.00 -0.06 0.04 -0.03 0.02 46 6 -0.02 0.30 0.04 0.00 0.01 0.00 0.00 0.00 0.00 47 6 0.04 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.12 0.23 0.30 0.01 0.00 0.01 0.01 0.00 0.01 49 1 0.39 -0.21 0.05 0.01 -0.01 0.00 0.01 -0.01 0.01 50 6 0.03 -0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.07 -0.10 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.04 -0.03 -0.07 0.00 0.00 0.00 0.00 0.01 0.01 53 1 0.04 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.07 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.09 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.03 -0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.08 -0.16 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 59 6 -0.15 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.01 0.04 0.08 0.00 0.00 0.01 0.00 0.00 -0.01 61 6 0.08 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.25 -0.30 -0.08 -0.01 -0.01 0.00 0.00 0.00 0.01 63 1 -0.22 -0.10 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 64 1 0.01 0.13 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 65 6 0.00 -0.01 0.00 0.04 0.12 0.02 0.03 0.10 0.02 66 6 0.00 0.00 0.00 0.08 -0.09 -0.01 -0.08 0.09 0.01 67 6 0.01 0.00 0.01 -0.07 0.02 -0.10 -0.06 0.01 -0.07 68 1 0.00 0.00 0.00 0.03 -0.03 0.04 0.03 -0.03 0.04 69 1 0.01 0.01 0.01 -0.15 -0.07 -0.15 -0.12 -0.06 -0.12 70 1 0.01 0.00 0.01 -0.14 -0.07 -0.16 -0.11 -0.05 -0.12 71 6 0.00 0.00 -0.01 -0.04 -0.01 0.11 -0.03 -0.01 0.08 72 1 0.01 0.01 -0.01 -0.10 -0.10 0.12 -0.08 -0.08 0.09 73 1 0.00 0.00 0.00 0.01 -0.01 -0.06 0.01 -0.01 -0.06 74 1 0.01 0.01 -0.02 -0.12 -0.11 0.18 -0.10 -0.09 0.15 75 6 0.00 0.00 0.01 -0.03 -0.02 0.11 0.03 0.02 -0.10 76 1 -0.01 0.01 0.02 -0.12 0.04 0.19 0.13 -0.04 -0.20 77 1 -0.01 0.00 0.01 -0.11 0.04 0.14 0.12 -0.04 -0.14 78 1 0.00 0.00 -0.01 0.00 0.03 -0.06 -0.01 -0.03 0.08 79 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.06 0.03 0.08 80 1 0.01 0.00 0.00 -0.15 0.03 -0.10 0.16 -0.03 0.11 81 1 0.01 -0.01 0.00 -0.15 0.03 -0.12 0.16 -0.02 0.13 82 1 0.00 0.00 -0.01 0.02 0.03 0.04 -0.03 -0.04 -0.05 83 6 -0.01 0.01 0.00 0.11 -0.05 -0.02 0.09 -0.03 -0.01 84 1 -0.01 0.02 0.01 0.14 -0.23 -0.06 0.11 -0.18 -0.04 85 1 -0.01 0.02 0.00 0.14 -0.23 -0.05 0.11 -0.19 -0.03 86 1 0.01 0.00 0.00 -0.12 0.04 0.02 -0.11 0.04 0.02 87 6 0.00 0.00 0.00 0.08 0.08 -0.02 -0.08 -0.07 0.02 88 1 0.00 0.00 0.00 -0.09 -0.08 0.01 0.10 0.09 -0.02 89 1 0.00 0.01 0.00 0.04 0.24 -0.02 -0.04 -0.25 0.02 90 1 0.00 0.01 0.00 0.05 0.25 -0.01 -0.04 -0.25 0.00 97 98 99 A A A Frequencies -- 866.5234 868.3116 880.6116 Red. masses -- 1.6076 1.3948 2.2659 Frc consts -- 0.7112 0.6196 1.0353 IR Inten -- 8.4114 5.7308 23.7531 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.02 4 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 5 7 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.08 0.00 6 7 0.01 0.00 0.01 0.00 0.00 0.01 0.03 -0.07 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.07 -0.01 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.10 0.04 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 -0.02 14 6 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.00 0.00 15 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.04 0.01 -0.01 16 1 0.00 -0.01 0.04 0.00 0.00 0.02 -0.01 -0.02 -0.02 17 6 0.04 -0.01 0.03 0.03 -0.01 0.02 -0.07 0.02 0.01 18 1 0.08 -0.02 0.02 0.05 -0.02 0.01 -0.16 0.13 0.04 19 6 -0.04 -0.05 -0.03 -0.02 -0.03 -0.02 -0.01 -0.05 -0.03 20 1 0.02 -0.10 0.03 0.01 -0.07 0.01 0.08 0.02 0.08 21 1 -0.10 -0.24 0.00 -0.05 -0.14 0.00 -0.12 0.02 0.03 22 6 -0.08 0.08 0.02 -0.05 0.05 0.01 0.08 -0.08 0.04 23 1 0.02 -0.23 0.00 0.02 -0.14 0.00 -0.31 0.16 0.16 24 1 -0.08 0.13 0.34 -0.05 0.08 0.22 -0.03 -0.24 -0.36 25 6 0.06 0.10 0.00 0.03 0.06 -0.01 0.06 0.11 0.03 26 1 0.04 0.19 -0.33 0.03 0.11 -0.19 -0.08 0.27 -0.32 27 1 0.03 -0.23 -0.02 0.02 -0.13 -0.02 -0.25 -0.21 0.11 28 6 0.05 -0.05 0.02 0.03 -0.03 0.01 0.00 0.04 -0.03 29 1 0.02 -0.11 -0.04 0.01 -0.07 -0.03 0.14 -0.04 0.11 30 1 0.14 -0.21 -0.03 0.09 -0.13 -0.02 -0.16 -0.06 0.04 31 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 -0.06 -0.04 0.00 32 1 -0.08 -0.04 -0.02 -0.04 -0.01 -0.01 -0.12 -0.15 0.02 33 6 0.01 0.00 0.01 0.01 0.00 0.01 0.04 0.01 -0.01 34 1 0.02 -0.01 -0.03 0.02 0.00 -0.02 0.00 0.03 0.04 35 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 0.00 36 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.06 0.00 37 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.04 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 -0.01 40 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.11 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 43 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.07 0.01 0.02 45 1 0.01 0.01 0.02 0.01 0.00 0.01 -0.06 -0.03 0.02 46 6 0.02 -0.01 0.04 -0.02 0.02 -0.03 0.00 0.00 0.01 47 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 48 1 -0.07 0.05 -0.15 0.07 -0.04 0.15 -0.01 0.01 -0.03 49 1 -0.04 0.03 -0.07 0.05 -0.04 0.06 -0.01 0.01 -0.03 50 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 51 1 0.01 -0.01 -0.03 0.00 0.01 0.03 0.00 0.00 -0.01 52 1 0.00 0.02 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 53 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 54 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 55 6 0.00 0.01 0.04 0.00 -0.01 -0.06 0.00 0.00 0.00 56 6 -0.01 0.00 -0.05 0.01 0.00 0.07 0.00 0.00 0.00 57 6 0.01 0.00 0.04 -0.01 -0.01 -0.06 0.00 0.00 0.00 58 1 -0.05 -0.02 -0.27 0.07 0.03 0.40 0.00 0.00 0.02 59 6 -0.01 0.00 -0.03 0.01 0.00 0.05 0.00 0.00 0.00 60 1 0.06 0.00 0.31 -0.09 0.00 -0.45 -0.01 0.00 -0.01 61 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 62 1 -0.05 -0.02 -0.31 0.06 0.02 0.45 0.00 0.00 0.01 63 1 0.03 0.00 0.22 -0.07 0.00 -0.35 -0.01 0.00 -0.03 64 1 0.00 -0.01 -0.07 0.00 0.01 0.07 0.00 0.00 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.03 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 74 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.03 0.04 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 76 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.05 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.03 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 79 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 80 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.02 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.03 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.03 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 84 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 85 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 100 101 102 A A A Frequencies -- 892.7280 896.8309 901.1360 Red. masses -- 3.0962 4.5771 1.5401 Frc consts -- 1.4538 2.1690 0.7368 IR Inten -- 94.6379 53.7649 50.0487 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.00 0.01 0.01 -0.01 0.02 0.00 0.00 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.12 0.05 -0.04 0.12 0.06 -0.05 0.00 0.00 0.00 4 8 0.08 0.00 -0.01 -0.19 0.01 0.02 0.01 0.00 0.00 5 7 0.00 0.05 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 6 7 0.01 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.04 -0.03 -0.01 0.04 -0.01 -0.01 0.00 0.00 0.00 8 6 -0.03 -0.06 0.01 -0.03 -0.06 0.01 0.00 0.00 0.00 9 6 -0.04 -0.13 0.01 -0.05 -0.13 0.02 0.00 0.00 0.00 10 1 -0.17 -0.07 0.06 -0.18 -0.07 0.06 0.01 0.00 0.00 11 6 0.11 0.01 -0.03 0.10 0.02 -0.03 0.00 0.00 0.00 12 6 -0.12 0.12 0.02 -0.11 0.12 0.02 0.00 0.00 0.00 13 1 -0.22 0.05 0.06 -0.20 0.05 0.05 0.00 0.00 0.00 14 6 -0.05 -0.02 0.02 -0.05 -0.01 0.02 0.00 0.00 0.00 15 6 0.02 -0.03 -0.02 0.00 -0.02 -0.02 0.01 0.00 0.00 16 1 0.03 -0.04 0.03 0.04 -0.01 0.05 -0.01 -0.01 -0.02 17 6 -0.03 0.04 0.02 0.02 0.01 0.02 -0.01 0.00 -0.01 18 1 -0.12 0.12 0.06 0.05 -0.01 0.00 -0.01 0.01 -0.01 19 6 0.01 -0.02 -0.03 0.01 0.02 0.00 0.00 -0.02 0.00 20 1 0.12 0.02 0.10 0.02 0.05 0.01 -0.01 -0.05 -0.01 21 1 -0.14 0.00 0.04 0.00 -0.05 0.00 0.00 0.02 0.00 22 6 0.05 -0.06 0.02 0.00 0.00 -0.03 -0.01 0.00 0.02 23 1 -0.22 0.07 0.11 0.05 -0.07 -0.04 -0.02 0.01 0.02 24 1 -0.01 -0.15 -0.24 0.04 0.05 0.05 -0.04 -0.03 0.01 25 6 0.03 0.06 0.03 -0.01 -0.02 0.02 0.01 0.02 -0.02 26 1 -0.06 0.16 -0.19 -0.03 -0.01 0.01 0.02 0.02 -0.04 27 1 -0.20 -0.12 0.09 0.03 -0.05 0.01 0.00 0.00 -0.01 28 6 0.00 0.03 -0.03 -0.02 0.01 0.01 0.01 -0.01 0.00 29 1 0.14 0.01 0.11 -0.07 0.05 -0.03 0.02 -0.06 0.00 30 1 -0.15 -0.04 0.04 0.05 -0.04 -0.02 0.00 -0.01 0.00 31 6 -0.02 -0.04 0.01 -0.01 0.02 -0.02 0.00 0.00 0.01 32 1 -0.09 -0.13 0.04 -0.02 0.02 -0.02 0.00 0.01 0.01 33 6 0.01 0.02 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 34 1 0.00 0.03 0.03 -0.01 -0.02 -0.03 0.01 0.00 0.01 35 6 -0.03 0.00 0.01 0.07 0.01 -0.02 0.00 0.00 0.00 36 6 -0.05 -0.10 -0.01 0.09 0.22 0.02 0.00 -0.01 0.00 37 1 -0.13 -0.08 0.02 0.25 0.17 -0.04 -0.01 -0.01 0.00 38 6 0.07 0.02 -0.01 -0.15 -0.03 0.01 0.00 0.00 0.00 39 6 -0.04 0.06 0.01 0.12 -0.14 -0.03 0.00 0.00 0.00 40 1 -0.11 0.00 0.02 0.27 0.00 -0.04 -0.01 0.00 0.00 41 6 -0.03 0.03 0.01 0.07 -0.06 -0.03 0.00 0.00 0.00 42 6 0.02 0.03 0.00 -0.06 -0.05 0.01 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 44 1 0.06 0.07 0.02 -0.14 -0.10 -0.02 0.00 0.01 0.00 45 1 0.12 -0.05 -0.01 0.11 -0.02 -0.01 0.00 -0.01 0.00 46 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.08 0.02 -0.14 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 48 1 -0.01 0.01 -0.03 0.02 -0.02 0.06 0.31 -0.22 0.69 49 1 -0.01 0.00 -0.03 0.00 0.00 0.01 0.17 -0.11 0.25 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 51 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.02 0.11 52 1 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 -0.11 -0.06 53 1 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.07 54 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.09 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 58 1 0.00 0.00 0.02 0.00 0.01 -0.02 -0.04 -0.02 -0.22 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 60 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.01 0.03 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 62 1 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.02 -0.09 63 1 -0.01 0.00 -0.02 0.01 0.00 0.02 0.09 0.02 0.28 64 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 0.17 65 6 -0.03 -0.05 -0.01 0.06 0.09 0.01 0.00 0.00 0.00 66 6 -0.06 0.05 0.01 -0.05 0.04 0.01 0.00 0.00 0.00 67 6 0.02 -0.02 0.04 -0.04 0.03 -0.06 0.00 0.00 0.00 68 1 -0.05 0.02 -0.06 0.09 -0.03 0.11 0.00 0.00 0.00 69 1 0.07 0.04 0.06 -0.13 -0.08 -0.12 0.00 0.00 0.00 70 1 0.06 0.05 0.08 -0.12 -0.07 -0.14 0.00 0.00 0.00 71 6 0.01 0.00 -0.04 -0.01 0.01 0.08 0.00 0.00 0.00 72 1 0.05 0.06 -0.05 -0.09 -0.10 0.06 0.00 0.00 0.00 73 1 -0.03 0.00 0.09 0.05 0.01 -0.16 0.00 0.00 0.00 74 1 0.06 0.07 -0.09 -0.12 -0.13 0.17 0.00 0.00 -0.01 75 6 0.00 0.02 -0.06 0.00 0.01 -0.05 0.00 0.00 0.00 76 1 0.09 -0.04 -0.14 0.08 -0.03 -0.12 0.00 0.00 0.00 77 1 0.09 -0.04 -0.08 0.07 -0.03 -0.06 0.00 0.00 0.00 78 1 -0.03 -0.03 0.11 -0.02 -0.02 0.09 0.00 0.00 0.00 79 6 0.02 0.02 0.05 0.02 0.02 0.04 0.00 0.00 0.00 80 1 0.11 -0.03 0.06 0.09 -0.03 0.04 0.00 0.00 0.00 81 1 0.12 -0.03 0.09 0.10 -0.02 0.08 0.00 0.00 0.00 82 1 -0.06 -0.03 -0.09 -0.05 -0.03 -0.07 0.00 0.00 0.00 83 6 -0.03 -0.01 0.00 0.04 0.01 0.00 0.00 0.00 0.00 84 1 -0.03 0.07 0.02 0.05 -0.11 -0.03 0.00 0.00 0.00 85 1 -0.03 0.07 0.01 0.05 -0.11 -0.02 0.00 0.00 0.00 86 1 0.07 -0.04 -0.01 -0.12 0.07 0.03 0.00 0.00 0.00 87 6 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 88 1 0.07 0.09 -0.01 0.05 0.07 -0.01 0.00 0.00 0.00 89 1 -0.01 -0.10 0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 90 1 -0.01 -0.10 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 920.7562 939.4272 946.7668 Red. masses -- 2.2708 2.1662 1.7856 Frc consts -- 1.1343 1.1264 0.9430 IR Inten -- 5.9012 3.4879 20.1706 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.01 -0.06 -0.02 0.00 0.01 0.00 0.01 0.08 0.02 6 7 0.02 -0.06 0.01 0.00 0.00 0.00 0.03 -0.08 0.00 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 9 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.02 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 12 6 0.03 -0.02 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 13 1 0.03 -0.01 -0.04 0.00 0.00 0.01 -0.03 0.01 0.04 14 6 0.00 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 15 6 -0.03 0.00 -0.03 0.01 0.00 0.00 0.04 0.01 0.00 16 1 0.10 0.05 0.11 -0.01 0.00 -0.03 -0.02 -0.02 -0.07 17 6 0.03 -0.03 0.12 -0.01 0.00 -0.01 -0.05 -0.01 -0.04 18 1 0.13 -0.10 0.08 -0.01 0.00 -0.01 0.16 -0.05 -0.12 19 6 -0.02 0.10 -0.02 0.00 0.00 0.01 -0.03 -0.02 0.10 20 1 0.00 0.41 0.06 -0.02 -0.02 -0.02 -0.32 0.04 -0.21 21 1 -0.07 -0.16 0.01 0.03 0.03 0.00 0.34 0.08 -0.07 22 6 0.06 -0.02 -0.13 -0.01 0.00 0.00 0.02 -0.04 -0.04 23 1 0.04 -0.23 -0.11 0.02 0.02 -0.01 0.19 0.11 -0.11 24 1 0.24 0.16 -0.02 -0.02 -0.02 0.01 -0.06 -0.11 0.01 25 6 -0.04 -0.04 0.14 0.00 0.00 -0.01 0.01 0.05 -0.02 26 1 -0.25 0.11 -0.03 0.00 -0.01 0.02 -0.12 0.11 0.00 27 1 -0.05 -0.28 0.12 0.03 0.02 -0.02 0.21 -0.09 -0.10 28 6 -0.01 0.10 0.01 0.00 0.00 0.01 -0.03 0.01 0.11 29 1 -0.08 0.42 0.02 -0.02 -0.02 -0.02 -0.33 -0.05 -0.23 30 1 0.04 -0.14 -0.02 0.03 0.02 0.00 0.37 0.00 -0.09 31 6 -0.02 -0.02 -0.11 0.00 0.00 0.01 -0.06 0.00 -0.04 32 1 -0.13 -0.13 -0.07 0.01 0.00 0.00 0.14 0.09 -0.12 33 6 0.02 0.00 0.04 0.00 0.00 0.00 0.04 0.00 0.01 34 1 -0.05 0.04 -0.15 0.01 0.00 0.00 0.00 0.02 -0.07 35 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 36 6 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 37 1 -0.02 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.06 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 40 1 -0.01 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 -0.06 41 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 42 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 43 8 0.00 0.00 -0.01 -0.02 -0.01 -0.07 0.00 0.00 0.00 44 1 -0.01 0.04 -0.04 0.00 0.00 0.00 -0.03 0.05 -0.01 45 1 0.00 0.04 0.04 0.00 -0.01 -0.01 -0.01 -0.06 -0.02 46 6 -0.01 0.01 -0.03 0.11 0.00 -0.07 0.00 0.00 0.01 47 6 0.00 -0.01 -0.01 -0.04 -0.08 -0.11 0.00 0.00 0.01 48 1 0.07 -0.03 0.11 0.32 0.04 -0.06 -0.03 0.01 -0.02 49 1 0.03 -0.03 0.00 -0.03 -0.10 -0.41 -0.01 0.01 0.01 50 6 -0.01 0.01 0.02 -0.08 0.07 0.19 0.00 0.00 -0.01 51 1 0.01 0.00 0.01 0.09 -0.05 -0.21 -0.01 0.00 0.01 52 1 0.01 0.01 0.01 0.10 0.36 0.31 -0.01 -0.01 -0.01 53 1 0.00 0.02 0.03 0.02 0.42 0.32 0.00 -0.02 -0.02 54 6 0.00 0.00 0.01 0.04 0.03 -0.02 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 56 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 58 1 0.00 -0.01 -0.03 0.01 -0.04 -0.03 0.00 0.01 0.02 59 6 0.00 0.00 0.00 -0.06 0.01 0.01 0.00 0.00 0.00 60 1 0.00 0.00 -0.01 -0.04 0.02 -0.03 0.00 0.00 0.01 61 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.03 -0.06 0.04 0.00 0.00 -0.01 63 1 0.01 0.00 0.04 -0.08 -0.04 0.03 0.00 0.00 -0.01 64 1 0.01 0.00 0.03 0.02 -0.01 0.04 0.00 0.00 -0.02 65 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 66 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 67 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.03 68 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.05 -0.01 0.05 69 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 70 1 0.02 0.01 0.02 0.00 0.00 0.00 0.04 -0.02 0.03 71 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 72 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 73 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.05 74 1 0.02 0.01 -0.02 0.00 0.00 0.01 0.04 0.03 -0.05 75 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 76 1 -0.02 0.00 0.02 0.00 0.00 0.00 0.03 0.01 -0.05 77 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 78 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.01 0.00 79 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 80 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 81 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.05 0.01 0.04 82 1 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.01 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 84 1 0.00 0.02 0.01 0.00 0.00 0.00 0.06 -0.02 0.01 85 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.05 0.07 0.03 86 1 0.03 -0.02 -0.01 0.00 0.00 0.00 0.08 -0.05 0.01 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 88 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.05 0.07 -0.01 89 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 90 1 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 106 107 108 A A A Frequencies -- 948.1065 948.9697 953.7074 Red. masses -- 1.6987 1.6952 1.6770 Frc consts -- 0.8996 0.8995 0.8987 IR Inten -- 1.1877 1.3977 7.5012 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 6 7 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.06 0.02 0.23 -0.01 0.00 -0.05 -0.01 0.00 -0.03 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 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.06 -0.02 -0.22 0.01 0.01 0.05 0.00 0.00 0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.02 0.00 0.05 -0.01 0.00 -0.02 0.00 0.00 -0.02 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.01 0.00 -0.01 0.03 -0.01 -0.02 0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.01 20 1 -0.01 0.00 -0.01 -0.05 0.02 -0.03 -0.04 0.01 -0.02 21 1 0.01 0.01 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 22 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 23 1 0.01 0.01 0.00 0.03 0.01 -0.02 0.02 0.01 -0.01 24 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 25 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 26 1 0.00 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 27 1 0.01 0.00 -0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 29 1 -0.02 -0.01 -0.01 -0.05 0.00 -0.03 -0.03 0.01 -0.02 30 1 0.02 0.01 0.00 0.06 0.00 -0.01 0.05 0.00 -0.01 31 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 32 1 0.01 0.01 -0.01 0.02 0.01 -0.02 0.01 0.00 -0.01 33 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.03 0.01 34 1 0.00 0.00 0.01 -0.01 0.01 0.02 -0.03 0.04 -0.02 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 37 1 0.00 0.00 -0.03 -0.02 0.01 -0.15 0.00 -0.02 0.05 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 39 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.02 0.01 40 1 0.00 0.00 0.03 0.01 -0.02 0.18 -0.03 0.01 -0.05 41 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 43 8 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 0.01 0.01 -0.02 -0.01 45 1 0.01 0.00 0.05 0.00 -0.01 -0.01 0.00 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 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 -0.01 -0.01 0.00 0.00 -0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 0.00 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 0.00 0.02 0.03 -0.03 0.12 0.12 -0.04 -0.04 66 6 0.01 -0.01 0.13 -0.01 0.00 -0.02 0.00 0.00 0.00 67 6 -0.02 -0.01 -0.01 -0.09 -0.06 -0.07 0.04 -0.04 -0.08 68 1 -0.04 0.00 -0.06 -0.25 0.02 -0.35 -0.24 0.05 -0.04 69 1 0.00 0.02 -0.02 0.02 0.09 -0.07 0.20 0.07 0.39 70 1 0.01 0.02 0.01 0.06 0.11 0.06 -0.33 0.07 -0.24 71 6 0.02 0.01 -0.01 0.08 0.06 -0.07 0.01 -0.07 0.07 72 1 0.00 0.00 -0.04 -0.01 -0.03 -0.15 0.08 0.13 -0.19 73 1 0.01 0.02 -0.06 0.12 0.08 -0.34 -0.20 -0.02 0.22 74 1 -0.02 -0.02 0.02 -0.08 -0.10 0.08 -0.14 0.03 0.18 75 6 0.09 -0.03 -0.09 -0.01 0.00 0.01 0.00 0.00 0.00 76 1 -0.09 0.07 0.08 0.01 -0.01 -0.01 0.00 0.00 0.01 77 1 -0.05 0.06 -0.11 0.01 -0.01 0.01 0.00 0.00 -0.01 78 1 0.12 0.03 -0.40 -0.02 -0.01 0.06 0.00 0.00 0.00 79 6 -0.12 0.01 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 80 1 -0.03 -0.05 -0.18 0.00 0.01 0.01 0.01 0.00 0.01 81 1 0.16 -0.04 0.09 -0.01 0.01 0.00 0.00 -0.02 0.00 82 1 -0.20 -0.02 -0.32 0.04 0.01 0.05 -0.01 0.00 -0.02 83 6 0.00 0.00 0.02 0.00 0.00 0.10 -0.06 0.13 0.02 84 1 -0.06 0.04 -0.01 -0.37 0.26 -0.04 -0.07 -0.11 -0.04 85 1 0.05 -0.04 -0.03 0.32 -0.24 -0.19 -0.06 -0.11 0.02 86 1 -0.01 0.01 -0.02 -0.06 0.05 -0.15 -0.42 0.26 0.08 87 6 0.02 0.02 0.09 0.00 0.00 -0.02 0.00 0.00 0.00 88 1 0.01 0.05 -0.14 0.01 0.01 0.03 -0.01 -0.01 0.00 89 1 -0.22 -0.36 -0.06 0.05 0.07 0.01 0.00 0.00 0.00 90 1 0.20 0.32 -0.15 -0.04 -0.07 0.03 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 954.6922 957.8203 962.9068 Red. masses -- 1.6935 1.3583 1.3428 Frc consts -- 0.9094 0.7342 0.7336 IR Inten -- 5.9416 1.5266 1.8737 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 6 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.02 0.01 -0.01 0.00 -0.04 0.00 0.00 0.00 9 6 -0.01 -0.02 -0.02 0.03 0.00 0.11 0.00 0.00 0.00 10 1 0.01 -0.01 0.11 -0.15 -0.04 -0.57 -0.01 0.00 -0.02 11 6 0.01 0.01 -0.01 0.01 0.00 0.03 0.00 0.00 0.00 12 6 0.00 0.01 0.02 -0.03 -0.01 -0.10 0.00 0.00 0.00 13 1 -0.03 0.00 -0.10 0.15 0.05 0.60 0.01 0.00 0.02 14 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.01 -0.03 0.00 0.01 0.00 0.03 0.00 0.00 0.00 16 1 -0.02 -0.05 0.00 -0.07 0.02 -0.17 0.00 0.00 0.00 17 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.01 0.01 -0.02 -0.01 -0.02 0.01 0.03 -0.01 -0.01 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 20 1 -0.03 -0.02 -0.02 0.01 0.02 0.01 -0.03 0.02 -0.01 21 1 0.05 0.02 -0.01 -0.01 -0.02 0.00 0.02 -0.02 -0.01 22 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 23 1 0.03 0.02 -0.02 -0.01 -0.02 0.00 0.01 -0.01 -0.01 24 1 -0.02 -0.03 0.00 0.01 0.01 0.01 0.01 0.01 0.01 25 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 26 1 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.02 0.02 -0.01 27 1 0.03 -0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.03 0.00 28 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 0.00 29 1 -0.05 -0.02 -0.03 0.02 0.02 0.02 -0.02 0.02 -0.01 30 1 0.06 0.00 -0.01 -0.02 -0.02 0.00 0.02 -0.01 -0.01 31 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 32 1 0.02 0.01 -0.02 -0.03 -0.01 0.01 0.01 -0.02 -0.02 33 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 34 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.18 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.10 37 1 0.00 0.00 0.01 0.00 0.00 0.02 -0.06 0.05 -0.63 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.12 40 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.06 -0.08 0.63 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 0.19 45 1 0.01 0.03 0.03 -0.05 -0.02 -0.22 0.00 0.00 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.01 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 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 66 6 0.10 0.09 -0.01 0.01 0.01 0.03 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 0.00 68 1 0.00 0.00 -0.02 0.01 0.00 0.00 0.06 -0.01 0.12 69 1 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.02 -0.04 0.04 70 1 0.01 0.01 0.02 0.02 0.00 0.02 -0.08 -0.04 -0.07 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 72 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 0.03 73 1 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.04 -0.03 0.14 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.06 -0.07 75 6 0.02 0.06 0.06 0.03 -0.01 -0.01 0.00 0.00 0.00 76 1 -0.15 -0.11 0.24 -0.08 0.02 0.10 0.00 0.00 0.00 77 1 0.10 -0.07 -0.32 -0.03 0.02 -0.07 0.00 0.00 0.01 78 1 -0.17 -0.10 0.17 0.02 0.00 -0.14 0.00 0.00 0.00 79 6 -0.02 0.06 -0.08 -0.03 0.02 -0.01 0.00 0.00 0.00 80 1 0.21 -0.06 0.28 0.06 -0.04 -0.01 0.01 0.00 0.02 81 1 -0.24 -0.13 -0.20 0.07 -0.05 0.04 -0.01 -0.01 -0.01 82 1 -0.24 -0.13 -0.11 -0.12 -0.04 -0.16 -0.01 -0.01 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 84 1 0.00 0.01 0.00 0.01 0.00 0.00 0.04 -0.04 0.00 85 1 0.01 0.00 0.00 -0.01 0.01 0.01 -0.04 0.03 0.02 86 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.05 87 6 -0.01 -0.15 0.01 0.00 -0.01 0.03 0.00 0.00 0.00 88 1 -0.30 -0.40 0.05 -0.04 -0.04 -0.05 -0.01 -0.01 -0.01 89 1 -0.13 0.04 -0.02 -0.07 -0.08 -0.02 -0.01 -0.01 0.00 90 1 -0.07 0.12 0.03 0.04 0.10 -0.03 0.01 0.01 -0.01 112 113 114 A A A Frequencies -- 971.7080 973.9866 974.3080 Red. masses -- 1.2183 1.3175 1.2749 Frc consts -- 0.6777 0.7364 0.7131 IR Inten -- 0.5251 6.4461 4.2805 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 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 0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 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 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 21 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 30 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 34 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.02 41 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 42 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.01 45 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 46 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 -0.02 47 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 48 1 0.00 0.00 0.00 0.07 -0.02 0.06 0.05 -0.01 0.04 49 1 0.00 0.00 0.00 0.02 -0.03 0.04 0.02 -0.02 0.03 50 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 51 1 0.00 0.00 0.00 -0.01 0.02 0.05 -0.01 0.02 0.04 52 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 54 6 0.00 0.00 0.00 0.01 0.00 0.05 0.01 0.00 0.04 55 6 0.00 0.00 0.00 -0.01 -0.01 -0.07 -0.01 0.00 -0.05 56 6 0.00 0.00 0.00 -0.01 0.00 -0.07 -0.01 0.00 -0.06 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.01 0.08 0.05 0.42 0.06 0.05 0.32 59 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 60 1 0.00 0.00 0.01 0.10 0.01 0.41 0.08 0.00 0.32 61 6 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.06 62 1 0.00 0.00 0.00 0.01 0.00 -0.03 0.01 0.00 -0.02 63 1 0.00 0.00 0.00 -0.02 0.01 -0.09 -0.01 0.01 -0.07 64 1 0.00 0.00 -0.01 -0.09 -0.02 -0.40 -0.07 -0.01 -0.31 65 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 67 6 0.05 0.00 -0.03 0.02 0.00 -0.01 -0.03 0.00 0.01 68 1 -0.05 0.02 0.15 -0.01 0.01 0.06 0.02 -0.01 -0.08 69 1 0.09 -0.01 0.27 0.04 -0.01 0.11 -0.05 0.01 -0.14 70 1 -0.25 -0.01 -0.19 -0.10 0.00 -0.07 0.13 0.00 0.10 71 6 -0.07 0.01 -0.02 -0.03 0.00 -0.01 0.04 0.00 0.01 72 1 -0.05 -0.10 0.33 -0.02 -0.04 0.13 0.02 0.05 -0.17 73 1 0.13 -0.06 0.08 0.05 -0.03 0.04 -0.06 0.03 -0.05 74 1 0.25 0.05 -0.28 0.10 0.02 -0.11 -0.13 -0.03 0.15 75 6 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.05 -0.02 -0.01 76 1 0.12 0.04 -0.17 -0.13 -0.05 0.19 0.17 0.06 -0.23 77 1 -0.02 0.01 0.20 0.02 -0.01 -0.21 -0.02 0.02 0.27 78 1 0.06 0.05 0.04 -0.06 -0.05 -0.06 0.08 0.07 0.07 79 6 0.03 0.02 -0.03 -0.03 -0.02 0.02 0.04 0.02 -0.03 80 1 0.08 0.00 0.18 -0.09 0.00 -0.19 0.10 0.00 0.23 81 1 -0.17 -0.04 -0.12 0.18 0.05 0.13 -0.22 -0.06 -0.15 82 1 -0.03 -0.05 0.08 0.03 0.05 -0.09 -0.03 -0.06 0.11 83 6 0.02 -0.02 0.06 0.01 -0.01 0.02 -0.01 0.01 -0.03 84 1 -0.23 0.19 -0.03 -0.08 0.06 -0.01 0.11 -0.09 0.01 85 1 0.23 -0.14 -0.14 0.08 -0.05 -0.05 -0.11 0.06 0.06 86 1 0.04 -0.01 -0.14 0.02 -0.01 -0.05 -0.02 0.01 0.06 87 6 0.01 0.00 0.04 -0.01 0.00 -0.04 0.01 0.01 0.05 88 1 -0.01 0.01 -0.08 0.01 0.00 0.08 -0.01 0.01 -0.10 89 1 -0.11 -0.17 -0.03 0.11 0.16 0.03 -0.13 -0.20 -0.04 90 1 0.10 0.16 -0.08 -0.09 -0.16 0.08 0.12 0.19 -0.10 115 116 117 A A A Frequencies -- 985.2862 1000.4964 1001.2423 Red. masses -- 2.3420 1.4780 1.3614 Frc consts -- 1.3396 0.8717 0.8041 IR Inten -- 11.4057 8.1487 0.7087 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.02 0.00 0.02 -0.01 0.03 0.00 0.00 0.00 6 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 7 6 0.00 0.04 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 8 6 -0.01 0.04 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 9 6 -0.01 -0.02 0.00 0.03 0.03 0.08 0.00 0.00 0.00 10 1 0.02 -0.03 0.05 -0.14 0.01 -0.50 0.01 0.00 0.03 11 6 0.01 0.00 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.03 -0.03 -0.01 -0.19 0.00 0.00 0.01 14 6 -0.01 0.01 -0.01 0.01 -0.01 0.04 0.00 0.00 0.00 15 6 0.03 -0.04 0.02 -0.05 0.04 -0.11 0.00 0.00 0.00 16 1 -0.02 0.00 -0.14 0.27 0.01 0.53 0.00 0.00 -0.01 17 6 -0.06 0.03 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.12 0.02 0.03 0.00 0.05 -0.01 0.03 -0.01 -0.01 19 6 0.13 0.12 0.02 0.01 0.01 0.00 0.00 0.01 0.01 20 1 0.17 0.19 0.07 0.01 0.03 0.00 -0.01 0.03 -0.01 21 1 0.05 0.27 0.06 -0.01 0.08 0.01 0.02 -0.01 0.00 22 6 -0.08 -0.08 -0.03 -0.01 -0.02 0.01 0.00 0.00 -0.01 23 1 0.07 -0.06 -0.09 0.00 0.03 0.00 0.01 -0.02 -0.01 24 1 -0.31 -0.27 0.15 -0.06 -0.06 0.00 0.01 0.01 0.01 25 6 -0.10 0.06 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 26 1 -0.40 0.17 0.18 -0.04 0.02 0.03 -0.03 0.02 0.00 27 1 0.05 0.07 -0.07 0.01 0.03 -0.02 0.00 -0.02 0.00 28 6 0.16 -0.08 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 29 1 0.22 -0.13 0.05 0.00 -0.06 -0.02 0.00 -0.01 0.00 30 1 0.11 -0.28 0.03 0.04 -0.01 0.00 0.00 -0.03 0.00 31 6 -0.06 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 32 1 -0.14 -0.06 0.02 0.03 0.02 -0.01 0.02 -0.03 -0.02 33 6 0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.00 -0.07 34 1 0.03 0.04 -0.05 0.00 0.01 0.03 0.04 -0.02 0.35 35 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.06 37 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.37 38 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.11 39 6 -0.02 0.02 0.00 0.00 0.00 0.01 0.01 -0.02 0.10 40 1 -0.01 0.03 0.03 -0.01 0.01 -0.03 -0.06 0.06 -0.57 41 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 42 6 0.01 -0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 -0.04 -0.02 0.01 -0.01 0.03 0.06 -0.05 0.59 45 1 0.00 0.05 -0.02 0.12 -0.01 0.48 -0.01 0.00 -0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 49 1 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 53 1 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 -0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 61 6 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 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 65 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 66 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 67 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 68 1 0.06 -0.01 0.07 0.01 0.00 0.02 -0.04 0.01 -0.05 69 1 -0.04 -0.03 -0.03 -0.01 -0.01 0.00 0.03 0.03 0.03 70 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 0.02 0.03 0.02 71 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 72 1 -0.03 -0.04 0.05 -0.01 -0.01 0.01 -0.02 -0.03 0.02 73 1 0.05 0.00 -0.06 0.01 0.00 -0.01 0.02 0.00 -0.04 74 1 0.01 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 75 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.03 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.03 0.02 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 79 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 80 1 -0.06 0.02 -0.04 0.07 -0.02 0.04 -0.01 0.00 0.00 81 1 -0.02 0.03 -0.01 0.04 -0.03 0.03 -0.01 0.00 0.00 82 1 0.06 0.02 0.06 -0.07 -0.03 -0.08 0.01 0.00 0.01 83 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 85 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 86 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 87 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 89 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1006.4181 1007.0891 1010.0459 Red. masses -- 2.5326 2.0282 1.9952 Frc consts -- 1.5114 1.2120 1.1993 IR Inten -- 4.2268 11.9547 32.1486 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.02 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 4 8 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 7 0.02 0.00 0.01 -0.03 0.03 -0.02 -0.02 0.01 0.04 6 7 -0.03 -0.03 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 7 6 0.01 -0.07 0.02 -0.01 0.08 -0.02 -0.03 0.10 0.00 8 6 0.03 -0.07 0.00 -0.03 0.08 0.00 -0.04 0.12 0.00 9 6 0.01 0.04 -0.05 -0.01 -0.05 0.06 -0.04 -0.06 -0.01 10 1 0.06 0.07 0.25 -0.07 -0.09 -0.31 0.05 -0.06 0.16 11 6 -0.01 -0.01 0.06 0.01 0.01 -0.08 0.06 0.02 0.04 12 6 -0.01 -0.01 -0.04 0.01 0.02 0.05 0.00 0.01 -0.06 13 1 0.07 0.03 0.23 -0.11 -0.03 -0.30 0.09 0.03 0.29 14 6 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.02 -0.02 0.07 15 6 -0.02 0.08 -0.04 0.05 -0.09 0.07 -0.04 -0.10 -0.13 16 1 0.14 0.09 0.22 -0.23 -0.12 -0.35 0.21 -0.22 0.56 17 6 0.01 -0.03 -0.01 0.00 0.02 0.00 0.00 0.06 0.00 18 1 0.02 -0.02 -0.02 0.02 0.00 0.00 0.01 0.14 -0.01 19 6 -0.03 -0.01 0.00 -0.02 -0.04 0.00 0.01 -0.03 0.00 20 1 -0.06 0.02 -0.02 -0.03 -0.13 -0.03 0.02 -0.13 -0.01 21 1 -0.01 0.00 -0.01 0.03 -0.11 -0.02 0.01 0.01 0.00 22 6 0.01 0.01 0.01 0.02 0.03 0.00 0.01 0.00 0.01 23 1 0.00 0.03 0.01 0.02 0.01 0.00 0.02 0.06 0.01 24 1 0.04 0.03 -0.03 0.09 0.08 -0.02 -0.01 -0.03 -0.03 25 6 0.01 0.00 0.00 0.03 -0.02 0.01 0.01 0.00 -0.01 26 1 0.02 0.00 0.00 0.09 -0.03 -0.04 0.05 -0.02 -0.01 27 1 -0.01 0.01 0.00 0.02 -0.04 0.01 0.04 0.00 -0.02 28 6 0.01 0.02 0.01 -0.03 0.04 0.00 -0.03 0.00 0.02 29 1 0.00 0.09 0.01 -0.06 0.14 0.00 -0.09 0.00 -0.05 30 1 0.00 0.09 0.01 -0.01 0.09 0.00 0.05 0.05 -0.02 31 6 0.02 -0.06 0.00 0.01 -0.03 -0.01 0.00 0.00 -0.01 32 1 0.03 -0.04 0.00 0.02 -0.03 -0.01 0.06 0.03 -0.03 33 6 -0.03 0.14 0.01 -0.01 0.09 0.01 0.00 0.01 0.00 34 1 -0.16 0.21 0.02 -0.11 0.13 0.00 -0.01 0.02 0.02 35 6 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 36 6 0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 37 1 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.02 38 6 0.07 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 39 6 -0.07 0.07 0.02 -0.04 0.04 0.02 0.00 0.00 0.00 40 1 -0.04 0.11 -0.03 -0.02 0.07 -0.03 0.00 0.00 0.01 41 6 0.00 -0.15 -0.03 0.00 -0.09 -0.01 0.00 -0.01 0.00 42 6 0.03 -0.14 -0.01 0.02 -0.08 -0.01 0.00 0.00 0.00 43 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.11 -0.17 0.01 0.06 -0.09 0.02 0.00 0.00 -0.02 45 1 -0.09 -0.13 -0.30 0.10 0.13 0.38 -0.04 0.13 -0.28 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 49 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 51 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 52 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 53 1 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.02 0.03 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.02 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 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 61 6 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 -0.01 0.00 -0.04 63 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 64 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 65 6 0.03 0.04 0.00 0.02 0.02 0.00 0.00 0.00 0.00 66 6 -0.02 0.02 0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.01 67 6 0.00 0.06 -0.02 0.00 0.03 -0.02 0.00 0.00 0.00 68 1 0.20 -0.03 0.24 0.11 -0.02 0.13 0.00 0.00 0.01 69 1 -0.14 -0.11 -0.09 -0.08 -0.06 -0.05 -0.01 0.00 0.00 70 1 -0.10 -0.11 -0.13 -0.05 -0.07 -0.07 0.00 -0.01 0.00 71 6 -0.01 0.04 0.03 0.00 0.02 0.02 0.00 0.00 0.00 72 1 -0.10 -0.13 0.12 -0.06 -0.07 0.06 0.00 0.00 -0.01 73 1 0.13 0.02 -0.22 0.07 0.01 -0.13 0.00 0.00 -0.02 74 1 -0.03 -0.12 0.06 -0.02 -0.07 0.04 -0.01 -0.01 0.01 75 6 -0.01 0.03 -0.02 0.01 -0.03 0.02 0.02 -0.04 0.02 76 1 0.03 -0.06 -0.05 -0.05 0.06 0.07 -0.07 0.07 0.10 77 1 0.08 -0.04 -0.09 -0.08 0.04 0.08 -0.10 0.06 0.10 78 1 -0.07 -0.04 0.14 0.06 0.03 -0.17 0.08 0.04 -0.20 79 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.01 -0.04 -0.03 80 1 0.07 -0.02 0.03 -0.07 0.02 -0.03 -0.13 0.05 -0.05 81 1 0.06 -0.02 0.04 -0.05 0.04 -0.03 -0.11 0.06 -0.08 82 1 -0.08 -0.03 -0.09 0.08 0.03 0.09 0.14 0.05 0.17 83 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.02 0.04 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 85 1 0.03 0.00 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.00 86 1 0.03 -0.01 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 87 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 88 1 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.02 0.03 0.00 89 1 0.00 0.02 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 90 1 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 -0.03 -0.01 121 122 123 A A A Frequencies -- 1015.3554 1017.6148 1019.0894 Red. masses -- 1.4777 1.8721 2.6871 Frc consts -- 0.8976 1.1422 1.6442 IR Inten -- 6.8233 9.8060 5.9738 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 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 0.00 0.00 0.01 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.05 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.06 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.05 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 0.01 -0.16 0.00 0.00 -0.01 0.00 0.00 0.01 34 1 0.07 -0.02 0.84 0.00 0.00 0.06 0.00 0.00 -0.04 35 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.04 -0.03 0.34 0.00 0.00 0.02 0.00 0.00 -0.01 38 6 0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.02 0.13 0.00 0.00 0.01 0.00 0.00 0.00 41 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 -0.02 0.02 -0.26 0.00 0.00 -0.01 0.00 0.00 0.01 45 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 46 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 48 1 0.01 -0.01 0.03 0.00 -0.02 0.05 0.01 -0.03 0.08 49 1 -0.03 0.02 -0.03 0.02 0.00 -0.01 -0.05 0.05 -0.05 50 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 0.01 51 1 -0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.03 0.01 -0.06 52 1 -0.01 0.02 0.02 -0.01 0.01 0.02 -0.04 0.03 0.06 53 1 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 -0.04 -0.10 54 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 55 6 0.01 0.00 0.00 -0.11 0.05 0.10 0.20 -0.07 0.04 56 6 0.00 0.01 0.00 0.02 -0.12 -0.09 -0.08 0.20 -0.06 57 6 0.00 0.00 0.00 0.00 -0.02 -0.09 -0.03 0.05 -0.06 58 1 0.01 0.00 0.02 -0.20 0.03 -0.44 0.11 -0.22 -0.42 59 6 0.00 0.00 0.00 0.00 0.01 0.10 0.06 -0.02 0.07 60 1 -0.01 0.01 -0.01 0.17 -0.11 0.39 -0.05 0.20 0.40 61 6 -0.01 -0.01 0.00 0.09 0.08 -0.03 -0.13 -0.13 0.01 62 1 -0.01 0.00 -0.01 0.11 0.03 0.46 0.00 0.06 0.32 63 1 0.01 0.00 0.02 -0.11 0.00 -0.48 -0.06 -0.08 -0.45 64 1 -0.01 -0.01 0.00 0.11 0.07 0.01 -0.11 -0.14 0.14 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 81 1 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 0.00 0.00 0.00 0.00 0.00 83 6 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 0.00 0.00 0.00 0.00 0.00 85 1 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 6 0.00 0.00 0.00 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 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 1022.4842 1036.8246 1049.6706 Red. masses -- 1.2850 1.3285 1.5011 Frc consts -- 0.7915 0.8414 0.9745 IR Inten -- 4.1267 0.3931 0.8338 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.05 -0.08 0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.00 16 1 -0.02 0.01 -0.04 0.00 0.00 -0.01 -0.01 -0.05 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 18 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 21 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 27 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 30 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 32 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 33 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 34 1 0.00 0.01 0.05 0.00 0.00 0.00 0.01 -0.01 0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 41 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 43 8 0.01 0.02 0.03 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 -0.02 -0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 46 6 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.02 0.06 -0.26 0.01 0.00 0.01 0.00 0.00 0.00 49 1 0.27 -0.20 0.33 -0.02 0.01 -0.02 0.00 0.00 0.00 50 6 -0.09 0.08 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 51 1 0.18 -0.08 0.21 -0.02 0.02 0.00 0.00 0.00 0.00 52 1 0.17 -0.34 -0.38 -0.02 0.04 0.04 0.00 0.00 0.00 53 1 -0.02 0.15 0.50 0.00 -0.02 -0.04 0.00 0.00 0.00 54 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.01 -0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 0.00 56 6 -0.01 0.02 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.02 -0.01 0.09 0.00 0.00 0.00 58 1 -0.01 -0.05 -0.05 0.05 0.07 0.28 0.01 0.02 0.00 59 6 -0.01 0.00 0.02 0.01 0.01 0.08 0.00 0.00 0.00 60 1 0.00 0.02 0.05 0.07 -0.01 0.19 0.01 0.00 0.00 61 6 -0.01 -0.01 -0.01 -0.02 0.00 -0.10 -0.01 0.00 0.00 62 1 0.01 0.00 0.00 -0.08 -0.04 -0.52 0.02 0.00 -0.01 63 1 -0.04 -0.02 -0.08 -0.09 0.02 -0.45 0.00 0.02 0.00 64 1 0.03 -0.03 0.07 0.11 0.03 0.58 -0.01 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 68 1 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 0.07 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 70 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 -0.03 -0.08 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 73 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.04 74 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.03 0.08 75 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.04 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.01 -0.27 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.14 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.16 79 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.06 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.12 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.01 0.19 82 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.18 83 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.12 0.04 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.11 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.08 -0.03 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.03 -0.02 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.39 0.05 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.37 -0.04 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.37 0.04 127 128 129 A A A Frequencies -- 1050.5883 1061.0280 1062.8377 Red. masses -- 1.4879 2.1455 1.3904 Frc consts -- 0.9676 1.4231 0.9254 IR Inten -- 0.3910 2.6576 0.0918 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 0.09 11 6 -0.01 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 0.02 -0.01 0.00 0.00 0.01 0.01 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 30 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.03 0.00 0.01 0.00 0.00 0.01 0.00 0.00 33 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.04 -0.05 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 35 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.08 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 38 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 40 1 0.01 0.05 0.01 0.00 0.00 0.01 -0.01 0.00 -0.08 41 6 0.02 0.05 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 42 6 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.01 45 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 46 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.07 0.04 0.03 -0.01 0.00 0.01 50 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 53 1 0.00 0.00 -0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.01 0.07 0.01 0.00 0.01 0.00 56 6 0.00 0.00 0.00 0.07 0.01 -0.01 0.01 0.00 0.00 57 6 0.00 0.00 0.00 0.10 -0.14 -0.02 0.01 -0.02 0.00 58 1 0.00 0.00 0.00 0.08 0.34 -0.14 0.01 0.04 -0.01 59 6 0.00 0.00 0.00 -0.14 0.12 0.02 -0.02 0.01 0.00 60 1 -0.01 0.00 0.00 0.38 0.09 -0.11 0.04 0.01 -0.01 61 6 0.00 0.00 0.00 -0.11 -0.12 0.02 -0.01 -0.01 0.00 62 1 -0.01 0.00 0.00 0.50 -0.06 -0.02 0.05 -0.01 0.00 63 1 0.00 -0.01 0.00 -0.03 0.50 0.02 0.00 0.06 0.00 64 1 0.00 0.00 0.00 -0.11 -0.15 0.01 -0.01 -0.02 0.00 65 6 0.06 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.04 66 6 0.02 0.02 -0.01 0.01 0.00 0.01 0.00 0.00 -0.04 67 6 0.03 0.02 -0.05 0.00 -0.01 0.00 -0.03 0.06 -0.01 68 1 0.04 0.00 0.17 -0.03 0.00 -0.02 0.19 -0.03 0.18 69 1 -0.01 -0.06 0.12 0.03 0.01 0.03 -0.18 -0.10 -0.18 70 1 -0.22 -0.06 -0.21 0.00 0.02 0.01 0.00 -0.12 -0.05 71 6 0.05 0.01 0.05 0.00 0.01 0.01 0.02 -0.06 -0.04 72 1 -0.03 -0.03 -0.13 -0.02 -0.02 0.02 0.14 0.17 -0.18 73 1 0.00 0.05 -0.18 0.02 0.00 -0.04 -0.16 -0.02 0.25 74 1 -0.18 -0.13 0.25 0.00 -0.02 0.01 0.02 0.14 -0.05 75 6 0.02 -0.01 0.02 0.00 0.02 0.00 0.01 -0.07 0.03 76 1 -0.06 0.02 0.10 0.00 -0.02 0.00 -0.07 0.13 0.08 77 1 -0.03 0.02 -0.03 0.03 -0.02 -0.06 -0.18 0.09 0.23 78 1 0.01 0.00 -0.08 -0.03 -0.02 0.04 0.14 0.07 -0.29 79 6 0.01 0.01 -0.02 0.00 -0.02 -0.01 0.00 0.08 0.02 80 1 0.02 0.00 0.06 -0.06 0.02 -0.03 0.26 -0.07 0.18 81 1 -0.08 -0.01 -0.06 -0.03 0.03 -0.02 0.06 -0.14 0.03 82 1 0.00 -0.01 0.04 0.05 0.02 0.05 -0.22 -0.09 -0.21 83 6 -0.10 -0.07 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 84 1 -0.11 0.34 0.11 0.02 -0.01 0.00 -0.12 0.07 -0.01 85 1 -0.12 0.35 0.02 -0.02 0.02 0.01 0.12 -0.10 -0.06 86 1 0.42 -0.25 -0.08 0.01 0.00 0.01 -0.04 0.03 -0.05 87 6 -0.04 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 88 1 0.10 0.13 -0.01 0.01 0.02 -0.01 0.02 0.02 0.06 89 1 0.02 -0.11 0.02 -0.02 -0.05 0.00 0.10 0.13 0.02 90 1 -0.01 -0.14 -0.01 0.02 0.01 -0.01 -0.08 -0.16 0.06 130 131 132 A A A Frequencies -- 1067.1676 1077.2411 1089.1388 Red. masses -- 1.3783 2.1752 3.8006 Frc consts -- 0.9249 1.4872 2.6563 IR Inten -- 0.6478 7.5354 57.4748 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 7 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.18 0.07 6 7 0.00 0.00 0.00 -0.02 0.06 -0.02 -0.03 0.17 -0.02 7 6 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 8 6 -0.01 0.00 -0.03 -0.01 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.01 -0.01 0.01 0.00 0.02 -0.04 0.00 10 1 -0.02 0.00 -0.07 -0.03 0.02 0.01 0.14 -0.10 -0.04 11 6 0.00 0.00 0.00 0.03 0.00 -0.01 -0.03 -0.01 0.01 12 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.04 0.00 13 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.09 0.01 14 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.04 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.08 -0.03 -0.06 16 1 0.00 0.00 0.01 -0.03 0.01 -0.07 0.00 -0.16 0.09 17 6 0.00 0.00 0.00 0.11 0.03 0.02 -0.11 -0.19 -0.03 18 1 0.01 0.00 0.00 0.31 -0.07 -0.06 -0.14 -0.22 -0.01 19 6 0.00 0.00 0.00 -0.09 0.09 0.03 -0.02 -0.07 0.01 20 1 0.00 0.01 0.00 -0.18 0.36 -0.01 -0.08 0.02 -0.05 21 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.02 -0.19 -0.02 22 6 0.00 0.00 0.00 0.03 -0.10 -0.02 0.08 0.10 -0.07 23 1 -0.01 0.00 0.00 -0.28 -0.12 0.08 0.23 0.11 -0.12 24 1 0.00 0.00 0.00 0.03 -0.12 -0.17 0.21 0.23 -0.01 25 6 0.00 0.00 0.00 -0.01 0.11 0.00 -0.10 0.04 0.08 26 1 0.00 0.00 0.00 -0.01 0.15 -0.14 -0.27 0.13 0.08 27 1 0.00 0.00 0.00 -0.31 0.04 0.10 -0.21 0.04 0.12 28 6 0.00 0.00 0.00 -0.06 -0.11 0.02 0.06 -0.05 -0.03 29 1 0.00 -0.01 0.00 -0.08 -0.40 -0.07 0.14 0.10 0.08 30 1 0.00 0.00 0.00 0.03 0.01 -0.02 0.00 -0.20 0.00 31 6 0.00 0.00 0.00 0.13 -0.02 0.02 0.12 -0.13 0.01 32 1 0.01 0.01 0.00 0.34 0.10 -0.06 0.17 -0.22 -0.02 33 6 0.00 0.00 0.00 -0.05 0.00 0.02 -0.08 -0.04 0.01 34 1 0.01 -0.01 0.01 -0.02 -0.02 -0.10 0.08 -0.12 -0.06 35 6 0.00 0.00 0.00 -0.03 0.01 0.00 -0.03 -0.01 0.00 36 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.05 0.00 37 1 0.01 -0.01 0.00 -0.01 0.03 -0.01 -0.02 0.06 0.00 38 6 0.00 0.00 0.00 0.03 0.01 0.00 0.03 0.00 0.00 39 6 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.03 0.00 40 1 -0.01 0.01 -0.09 -0.03 -0.04 0.00 -0.07 -0.10 0.00 41 6 0.00 0.01 -0.03 0.00 -0.02 0.00 -0.01 0.02 0.00 42 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 44 1 0.00 0.00 0.01 0.04 -0.03 -0.01 0.05 -0.07 -0.01 45 1 0.00 0.00 0.01 0.02 0.04 -0.01 -0.02 -0.07 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 48 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 49 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 -0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 51 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.02 52 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 53 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 63 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.02 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.03 0.07 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 68 1 0.23 -0.04 0.21 0.01 0.00 0.01 0.00 0.00 0.02 69 1 -0.20 -0.12 -0.21 0.00 -0.01 0.00 0.01 0.00 0.03 70 1 -0.03 -0.13 -0.07 -0.01 -0.01 -0.01 -0.03 0.00 -0.03 71 6 0.03 -0.07 -0.04 0.00 0.01 0.00 0.01 0.00 0.00 72 1 0.16 0.19 -0.22 -0.01 -0.02 0.01 0.01 0.01 -0.04 73 1 -0.19 -0.02 0.28 0.02 0.01 -0.03 -0.01 0.01 -0.01 74 1 0.00 0.16 -0.03 -0.01 -0.02 0.01 -0.03 -0.01 0.03 75 6 0.00 0.07 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 76 1 0.04 -0.12 -0.05 0.00 0.01 0.00 0.03 0.00 -0.04 77 1 0.16 -0.08 -0.21 -0.01 0.01 0.02 0.00 0.00 0.03 78 1 -0.13 -0.07 0.25 0.01 0.01 -0.02 0.01 0.01 0.02 79 6 0.00 -0.07 -0.02 0.00 -0.01 0.00 -0.01 -0.01 0.01 80 1 -0.23 0.06 -0.16 -0.02 0.00 -0.01 -0.02 0.00 -0.04 81 1 -0.08 0.10 -0.04 0.00 0.01 0.00 0.03 0.01 0.03 82 1 0.21 0.09 0.19 0.02 0.01 0.02 0.02 0.01 -0.01 83 6 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 -0.01 0.00 84 1 -0.15 0.12 0.00 0.01 -0.01 0.00 -0.01 0.04 0.01 85 1 0.12 -0.08 -0.06 0.00 -0.01 0.00 -0.01 0.04 0.00 86 1 -0.01 0.01 -0.06 -0.01 0.01 0.01 0.06 -0.03 -0.01 87 6 0.00 0.00 0.04 0.01 0.00 0.00 0.02 -0.01 0.00 88 1 0.00 0.01 -0.05 -0.02 -0.03 0.00 -0.05 -0.07 0.01 89 1 -0.08 -0.14 -0.01 0.00 0.02 0.00 -0.01 0.04 -0.01 90 1 0.07 0.11 -0.05 0.00 0.02 0.00 0.00 0.05 0.00 133 134 135 A A A Frequencies -- 1101.4010 1102.2467 1112.7837 Red. masses -- 1.6896 1.6929 1.6707 Frc consts -- 1.2076 1.2118 1.2189 IR Inten -- 18.3034 11.8393 63.6249 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 7 0.00 0.03 0.02 0.00 0.02 0.01 0.00 -0.06 -0.03 6 7 -0.01 0.04 -0.01 0.00 0.01 0.00 -0.01 0.06 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.06 0.00 10 1 0.04 -0.03 -0.01 0.03 -0.02 -0.01 -0.16 0.12 0.04 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 -0.01 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.05 0.00 13 1 0.02 0.03 -0.01 0.01 0.02 0.00 -0.09 -0.14 0.03 14 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 15 6 0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.02 16 1 0.04 0.01 0.00 0.02 -0.01 0.02 -0.03 0.04 -0.05 17 6 -0.06 -0.04 0.01 -0.03 -0.02 0.01 0.03 0.09 0.01 18 1 -0.08 -0.09 0.02 -0.03 -0.05 0.01 -0.22 0.22 0.12 19 6 0.05 0.06 0.03 0.02 0.02 0.01 -0.03 -0.05 0.01 20 1 -0.01 0.27 0.02 0.00 0.11 0.01 -0.04 -0.23 -0.03 21 1 0.05 0.09 0.03 0.02 0.01 0.01 0.01 0.25 -0.01 22 6 -0.09 -0.05 0.00 -0.03 -0.01 0.00 0.03 -0.01 0.00 23 1 -0.14 -0.22 0.03 -0.05 -0.09 0.01 0.25 0.25 -0.09 24 1 -0.34 -0.26 0.21 -0.12 -0.08 0.08 -0.06 -0.10 -0.02 25 6 0.10 -0.02 -0.01 0.03 -0.01 0.00 0.01 0.03 0.01 26 1 0.38 -0.11 -0.23 0.14 -0.05 -0.08 -0.10 0.09 -0.01 27 1 0.22 -0.18 -0.07 0.06 -0.06 -0.02 0.26 -0.15 -0.09 28 6 -0.06 0.05 -0.03 -0.02 0.02 -0.01 -0.04 0.01 0.01 29 1 -0.06 0.30 0.03 -0.01 0.11 0.01 -0.10 0.24 0.01 30 1 -0.06 0.06 -0.02 -0.03 0.03 -0.01 0.07 -0.29 -0.05 31 6 0.07 -0.03 -0.01 0.02 -0.01 -0.01 0.07 -0.07 0.00 32 1 0.09 -0.12 -0.03 0.05 -0.02 -0.02 -0.13 -0.27 0.07 33 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 34 1 -0.03 -0.02 0.00 0.00 -0.01 0.02 0.02 -0.05 0.00 35 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 36 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.05 0.00 37 1 -0.03 0.03 0.01 -0.01 0.01 0.00 -0.13 0.09 0.02 38 6 0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.02 0.00 39 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.01 40 1 -0.03 -0.04 0.00 -0.01 -0.02 0.00 -0.11 -0.17 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 43 8 0.01 0.00 0.02 -0.01 0.01 -0.04 0.00 0.00 0.01 44 1 0.02 -0.02 -0.01 0.01 0.00 0.00 0.05 0.04 0.00 45 1 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.05 -0.01 -0.01 46 6 -0.01 0.00 -0.02 0.02 0.01 0.04 0.00 0.00 0.00 47 6 0.04 0.03 0.04 -0.11 -0.09 -0.09 0.00 -0.02 0.00 48 1 -0.06 -0.06 0.09 0.19 0.16 -0.24 0.04 0.01 -0.01 49 1 -0.04 0.07 -0.15 0.02 -0.16 0.37 -0.07 0.03 -0.02 50 6 -0.04 -0.02 -0.02 0.10 0.07 0.04 0.00 0.02 0.00 51 1 0.09 -0.11 -0.12 -0.24 0.30 0.39 -0.01 0.03 0.07 52 1 0.09 0.01 -0.04 -0.24 -0.07 0.07 -0.01 -0.04 -0.03 53 1 0.01 0.10 0.10 -0.02 -0.29 -0.23 -0.01 -0.04 0.01 54 6 0.00 -0.01 0.00 0.00 0.04 -0.02 0.00 0.01 0.00 55 6 -0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 56 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 57 6 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 58 1 -0.01 0.01 0.03 0.01 -0.04 -0.10 0.00 -0.01 -0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.02 0.01 0.00 -0.06 -0.04 -0.01 -0.01 -0.01 0.00 61 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 62 1 0.02 0.01 -0.01 -0.05 -0.04 0.04 -0.01 -0.01 0.01 63 1 -0.01 -0.01 0.00 0.02 0.05 0.00 0.00 0.00 0.00 64 1 0.02 -0.03 0.00 -0.07 0.08 0.01 -0.01 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 68 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.04 69 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 70 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.01 -0.04 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 72 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 73 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.04 74 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.02 0.04 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 76 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.04 77 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 78 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 80 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.03 81 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 -0.03 82 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 85 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 86 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 87 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 88 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.04 0.00 89 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 90 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 136 137 138 A A A Frequencies -- 1121.4168 1122.4987 1126.7796 Red. masses -- 1.9909 1.9760 1.4997 Frc consts -- 1.4751 1.4669 1.1218 IR Inten -- 28.0241 35.4456 47.1676 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 5 7 0.01 0.06 0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.01 6 7 0.00 -0.01 0.00 -0.02 0.04 -0.01 -0.01 0.02 0.00 7 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 9 6 -0.07 0.16 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 10 1 -0.45 0.33 0.10 -0.03 0.02 0.01 0.04 -0.03 -0.01 11 6 0.13 -0.03 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.01 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.33 -0.39 0.12 -0.03 -0.03 0.01 0.04 0.04 -0.02 14 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 0.03 0.01 -0.03 -0.01 0.00 -0.01 -0.01 0.01 -0.01 17 6 -0.05 -0.05 -0.01 0.01 0.02 0.00 0.00 0.02 0.01 18 1 0.02 -0.12 -0.04 -0.06 0.05 0.04 -0.07 0.06 0.04 19 6 0.03 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 20 1 0.00 0.11 0.00 -0.04 -0.02 -0.01 -0.02 -0.03 -0.01 21 1 0.03 -0.14 0.00 0.01 0.07 0.00 0.01 0.05 0.00 22 6 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 23 1 -0.05 -0.10 0.01 0.07 0.06 -0.03 0.07 0.06 -0.03 24 1 0.00 0.04 0.05 -0.03 -0.05 0.00 -0.04 -0.05 0.01 25 6 0.00 -0.01 0.01 0.00 0.02 0.01 0.00 0.02 0.01 26 1 0.05 -0.04 -0.01 -0.01 0.04 -0.03 0.00 0.02 -0.03 27 1 -0.09 0.03 0.04 0.05 -0.05 -0.02 0.06 -0.05 -0.02 28 6 0.02 0.00 -0.02 -0.02 -0.01 0.00 -0.02 -0.01 0.00 29 1 0.05 -0.01 0.02 -0.03 0.08 0.01 -0.03 0.09 0.01 30 1 -0.05 0.08 0.02 0.02 -0.11 -0.02 0.01 -0.11 -0.02 31 6 -0.01 0.01 0.00 0.05 -0.03 0.00 0.04 -0.02 0.00 32 1 0.06 0.06 -0.03 0.03 -0.12 0.01 -0.01 -0.04 0.02 33 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 34 1 0.00 0.00 -0.01 -0.06 0.01 0.01 -0.01 0.00 0.02 35 6 0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.01 0.00 0.02 -0.07 -0.01 0.01 -0.02 0.00 37 1 0.04 -0.02 -0.01 0.39 -0.19 -0.04 0.13 -0.06 -0.01 38 6 -0.01 -0.01 0.00 -0.11 -0.09 0.00 -0.03 -0.02 0.00 39 6 0.00 0.02 0.00 0.01 0.17 0.02 0.00 0.05 0.01 40 1 0.03 0.04 0.00 0.26 0.41 0.02 0.08 0.12 0.01 41 6 0.01 0.00 0.00 0.06 0.06 0.00 0.02 0.02 0.00 42 6 0.00 0.00 0.00 0.03 -0.04 -0.01 0.00 -0.01 0.00 43 8 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.04 44 1 -0.01 -0.01 0.00 -0.08 -0.32 -0.02 -0.02 -0.10 -0.01 45 1 0.18 -0.23 -0.03 0.01 0.01 0.00 -0.02 0.03 0.00 46 6 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 0.03 47 6 -0.01 0.01 -0.01 0.01 -0.04 0.03 -0.03 0.05 -0.06 48 1 -0.05 0.00 -0.03 0.12 0.01 0.04 -0.21 -0.01 -0.07 49 1 0.12 -0.06 0.07 -0.29 0.14 -0.14 0.50 -0.27 0.28 50 6 0.00 -0.01 0.01 0.00 0.03 -0.02 0.02 -0.05 0.03 51 1 -0.01 -0.01 -0.05 0.01 0.03 0.12 -0.04 -0.01 -0.16 52 1 -0.01 0.04 0.04 0.00 -0.09 -0.09 -0.03 0.15 0.16 53 1 0.01 0.02 -0.03 -0.02 -0.06 0.05 0.03 0.07 -0.11 54 6 -0.01 -0.01 0.00 0.01 0.03 -0.01 0.00 -0.06 0.00 55 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.06 -0.01 0.00 56 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.02 0.06 0.00 57 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 58 1 -0.01 0.00 0.00 0.02 0.00 -0.03 -0.10 -0.13 0.08 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 60 1 0.04 0.02 -0.01 -0.08 -0.04 0.02 0.26 0.12 -0.07 61 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 62 1 0.02 0.01 0.00 -0.05 -0.03 0.02 0.13 0.09 -0.04 63 1 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.07 -0.12 0.03 64 1 0.02 -0.03 -0.01 -0.06 0.07 0.01 0.23 -0.26 -0.04 65 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 66 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.02 -0.03 0.02 -0.01 -0.01 0.00 68 1 0.00 0.00 -0.01 -0.05 0.00 -0.13 -0.02 0.00 -0.04 69 1 0.00 0.00 -0.01 0.02 0.05 -0.05 0.01 0.01 -0.02 70 1 0.01 0.00 0.01 0.09 0.04 0.09 0.03 0.01 0.03 71 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 -0.01 -0.01 0.00 72 1 0.00 0.00 0.00 0.03 0.03 0.06 0.01 0.01 0.02 73 1 -0.01 0.00 0.02 -0.02 -0.04 0.14 0.00 -0.01 0.04 74 1 0.01 0.01 -0.01 0.07 0.07 -0.10 0.02 0.02 -0.03 75 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.08 0.02 0.11 -0.01 0.00 0.01 0.01 -0.01 -0.01 77 1 -0.04 0.03 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 78 1 0.02 -0.01 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 79 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.02 0.02 0.06 0.01 0.00 0.01 0.01 0.00 0.00 81 1 -0.11 0.01 -0.08 -0.01 -0.01 -0.01 0.01 0.00 0.01 82 1 0.06 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 -0.02 83 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 86 1 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.03 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1131.1001 1145.0657 1162.0263 Red. masses -- 1.4894 2.0738 2.4324 Frc consts -- 1.1227 1.6021 1.9352 IR Inten -- 20.1279 4.0862 0.5252 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.01 0.00 0.00 0.04 0.02 -0.01 0.05 -0.02 6 7 0.00 0.01 0.00 -0.01 0.04 0.00 0.00 0.04 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 11 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 13 1 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.03 -0.02 0.01 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 16 1 0.00 0.01 -0.01 -0.05 -0.08 0.04 -0.03 -0.01 -0.08 17 6 0.00 0.01 0.00 0.13 -0.08 -0.07 0.04 -0.09 0.13 18 1 -0.04 0.03 0.02 0.28 -0.15 -0.13 0.06 0.03 0.12 19 6 0.00 -0.01 0.01 -0.05 0.10 0.00 -0.06 0.00 -0.13 20 1 -0.01 0.00 0.00 -0.01 -0.25 -0.03 0.13 0.19 0.13 21 1 0.01 0.01 0.00 -0.07 0.37 0.01 -0.38 0.16 0.02 22 6 0.00 0.00 0.00 -0.07 -0.06 0.02 0.05 0.00 0.11 23 1 0.03 0.03 -0.01 -0.09 -0.07 0.03 -0.09 0.25 0.15 24 1 -0.03 -0.03 0.01 0.21 0.18 -0.07 -0.15 -0.21 -0.14 25 6 0.00 0.01 0.01 0.08 -0.02 -0.02 -0.05 0.00 -0.11 26 1 0.01 0.01 -0.02 -0.29 0.14 0.09 0.18 -0.17 0.11 27 1 0.02 -0.02 -0.01 0.21 -0.10 -0.07 0.06 0.26 -0.13 28 6 -0.01 -0.01 0.00 0.00 0.10 0.00 0.06 0.00 0.12 29 1 -0.01 0.05 0.01 0.06 -0.18 0.01 -0.18 0.18 -0.10 30 1 0.00 -0.06 -0.01 -0.04 0.19 0.02 0.32 0.18 -0.01 31 6 0.02 -0.01 0.00 -0.07 -0.10 0.06 -0.02 -0.06 -0.14 32 1 0.00 0.00 0.01 -0.31 -0.25 0.15 -0.08 0.05 -0.11 33 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.02 34 1 0.00 0.00 0.01 0.05 -0.04 -0.05 0.03 -0.01 0.12 35 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 36 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.00 37 1 0.04 -0.02 0.00 0.02 0.01 0.00 -0.04 0.03 0.01 38 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 39 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 1 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 41 6 0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.02 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 43 8 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.03 0.00 0.01 -0.08 -0.01 0.01 -0.10 -0.01 45 1 -0.01 0.01 0.00 0.02 -0.06 0.00 0.02 -0.05 0.00 46 6 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 0.00 0.00 47 6 0.02 0.06 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 48 1 -0.14 -0.03 -0.07 -0.03 0.01 -0.03 -0.02 0.00 -0.01 49 1 0.41 -0.17 0.14 0.09 -0.05 0.03 0.04 -0.02 0.00 50 6 -0.02 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.03 -0.08 -0.19 -0.01 0.00 0.00 0.00 0.00 0.00 52 1 0.03 0.09 0.09 -0.01 0.01 0.01 0.00 0.00 0.00 53 1 0.02 0.13 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 54 6 -0.07 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 55 6 0.07 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.19 0.41 -0.09 0.00 0.02 0.00 0.00 0.01 0.00 59 6 0.08 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.28 -0.14 0.06 0.00 0.00 0.00 0.01 0.00 0.00 61 6 -0.05 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.10 -0.07 0.04 0.01 0.01 0.00 0.00 0.00 0.00 63 1 0.15 0.22 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 64 1 -0.32 0.33 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 67 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 68 1 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.02 69 1 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.01 0.01 70 1 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.01 0.01 71 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 72 1 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 73 1 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.03 74 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 75 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 77 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 78 1 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.00 -0.02 79 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 81 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 82 1 0.00 0.00 0.00 0.02 0.01 0.03 0.01 0.00 0.02 83 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 84 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 85 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 86 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.03 -0.02 -0.01 87 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 89 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 90 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 142 143 144 A A A Frequencies -- 1175.6440 1179.9747 1190.3221 Red. masses -- 1.5096 1.4307 1.1172 Frc consts -- 1.2293 1.1737 0.9326 IR Inten -- 18.8546 173.8876 3.7856 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 6 7 -0.01 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 0.00 0.01 0.04 -0.01 0.00 0.00 0.00 8 6 -0.04 0.05 0.01 0.04 -0.06 -0.01 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 12 6 0.00 0.06 0.00 -0.01 -0.07 0.00 0.00 0.00 0.00 13 1 0.21 0.23 -0.08 -0.30 -0.31 0.11 0.00 0.00 0.00 14 6 0.01 -0.03 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 15 6 0.00 0.03 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 16 1 -0.01 0.03 -0.02 -0.02 -0.08 0.03 0.00 0.00 0.00 17 6 0.03 -0.04 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 18 1 -0.06 -0.05 0.04 0.03 -0.01 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.07 0.14 0.01 -0.03 0.05 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.06 0.08 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 24 1 -0.04 -0.04 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 25 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.07 -0.03 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 28 6 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 29 1 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 -0.01 -0.16 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 31 6 0.03 0.04 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 32 1 -0.08 0.04 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 33 6 0.01 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 34 1 0.05 -0.05 0.01 0.07 -0.06 -0.01 0.00 0.00 0.00 35 6 0.00 0.04 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 36 6 0.03 -0.07 -0.01 0.03 -0.05 -0.01 0.00 0.00 0.00 37 1 0.38 -0.18 -0.06 0.34 -0.15 -0.05 0.01 0.00 0.00 38 6 -0.01 0.05 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 39 6 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 40 1 0.05 0.07 0.01 0.02 0.04 0.01 0.00 0.00 0.00 41 6 -0.01 -0.08 -0.01 -0.01 -0.06 -0.01 0.00 0.00 0.00 42 6 -0.03 0.04 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.10 0.50 0.06 -0.08 0.42 0.05 0.00 0.01 0.00 45 1 0.09 -0.45 0.01 -0.11 0.58 -0.01 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.01 49 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 58 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.07 -0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.00 60 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.27 -0.06 0.07 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 -0.01 62 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.40 -0.09 0.08 63 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.16 0.53 -0.04 64 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.43 -0.47 -0.07 65 6 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 66 6 -0.02 0.03 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 67 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 68 1 0.07 -0.01 0.07 0.05 -0.01 0.05 0.00 0.00 0.00 69 1 -0.05 -0.04 -0.03 -0.03 -0.03 -0.02 0.00 0.00 0.00 70 1 0.00 -0.04 -0.02 -0.01 -0.03 -0.02 0.00 0.00 0.00 71 6 0.00 0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.00 72 1 -0.04 -0.05 0.03 -0.03 -0.03 0.02 0.00 0.00 0.00 73 1 0.05 0.01 -0.09 0.04 0.01 -0.07 0.00 0.00 0.00 74 1 0.00 -0.05 0.01 0.00 -0.04 0.01 0.00 0.00 0.00 75 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 76 1 -0.02 0.04 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 77 1 -0.04 0.02 0.01 0.04 -0.02 -0.02 0.00 0.00 0.00 78 1 0.03 0.01 -0.08 -0.04 -0.01 0.10 0.00 0.00 0.01 79 6 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 80 1 -0.05 0.02 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 81 1 -0.02 0.04 -0.02 0.03 -0.03 0.02 0.00 0.00 0.00 82 1 0.06 0.02 0.07 -0.07 -0.02 -0.08 0.00 0.00 0.00 83 6 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 84 1 0.00 -0.05 -0.02 0.00 -0.04 -0.02 0.00 0.00 0.00 85 1 0.00 -0.05 0.01 0.00 -0.04 0.01 0.00 0.00 0.00 86 1 -0.11 0.07 0.02 -0.07 0.05 0.02 0.00 0.00 0.00 87 6 0.02 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 88 1 -0.05 -0.08 0.01 0.06 0.08 -0.01 0.00 0.00 0.00 89 1 -0.02 0.04 -0.01 0.02 -0.05 0.01 0.00 0.00 0.00 90 1 -0.01 0.04 0.02 0.02 -0.05 -0.02 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1195.7811 1215.3394 1229.6082 Red. masses -- 2.0239 1.1504 2.1336 Frc consts -- 1.7051 1.0011 1.9006 IR Inten -- 8.1607 72.6991 109.8479 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 5 7 0.00 0.06 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 6 7 0.02 -0.08 0.02 0.00 0.00 0.00 -0.02 0.02 0.00 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.06 -0.02 -0.01 0.00 0.00 0.00 0.17 -0.06 -0.04 11 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 13 1 -0.16 -0.13 0.06 0.02 0.01 -0.01 -0.11 -0.06 0.04 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 15 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 -0.08 -0.11 0.06 0.00 0.00 0.00 -0.02 -0.01 0.03 17 6 0.07 -0.14 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 18 1 -0.08 -0.17 0.07 0.00 0.00 0.00 0.05 0.03 -0.03 19 6 -0.04 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 21 1 -0.18 0.40 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 23 1 0.15 0.14 -0.06 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 -0.06 -0.06 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 25 6 -0.02 0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 26 1 0.01 0.01 -0.04 0.00 0.00 0.00 0.04 -0.01 -0.02 27 1 0.14 -0.11 -0.05 0.00 0.00 0.00 -0.04 0.01 0.01 28 6 -0.04 -0.04 -0.06 0.00 0.00 0.00 0.01 -0.02 0.00 29 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.01 30 1 -0.11 -0.49 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 31 6 0.05 0.18 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 32 1 -0.09 0.19 0.10 0.01 -0.01 0.00 0.03 -0.07 0.01 33 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 34 1 -0.18 0.11 0.05 0.00 0.00 0.00 -0.26 0.17 0.03 35 6 0.03 0.01 0.00 0.00 0.00 0.00 0.14 -0.05 -0.01 36 6 -0.03 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 37 1 -0.28 0.08 0.04 -0.01 0.00 0.00 0.14 -0.05 -0.01 38 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 39 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 40 1 0.04 0.03 0.00 0.00 0.00 0.00 -0.25 -0.24 -0.01 41 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.07 0.02 42 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.09 -0.13 -0.02 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.05 -0.19 -0.02 0.00 -0.01 0.00 -0.15 0.59 0.07 45 1 -0.03 0.19 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 46 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 0.01 47 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 48 1 0.01 0.01 -0.02 0.11 0.07 -0.06 -0.01 0.01 0.01 49 1 -0.03 0.02 0.01 -0.02 0.01 -0.05 0.04 -0.03 -0.07 50 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 51 1 0.00 -0.01 -0.01 0.01 0.01 0.02 0.00 0.01 0.03 52 1 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.00 -0.01 0.00 53 1 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.01 54 6 0.00 0.00 0.00 -0.05 -0.02 0.01 -0.02 -0.01 0.00 55 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.05 0.01 -0.01 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.00 0.01 0.00 58 1 0.00 0.00 0.00 0.15 0.49 -0.09 0.00 0.01 0.00 59 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 60 1 0.00 0.00 0.00 0.50 0.11 -0.12 0.03 0.01 -0.01 61 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 -0.52 -0.11 0.11 0.02 0.01 0.00 63 1 0.00 -0.01 0.00 -0.08 -0.30 0.02 0.01 0.02 0.00 64 1 0.00 0.00 0.00 0.08 -0.11 -0.01 0.00 0.00 0.00 65 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.10 0.07 0.02 66 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 -0.01 0.02 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 68 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.02 0.04 69 1 0.00 0.00 0.01 0.00 0.00 0.00 0.09 0.02 0.15 70 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 0.06 -0.04 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 72 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 0.06 -0.17 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.03 0.01 74 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.08 0.06 0.09 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 76 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.04 0.00 0.06 77 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.08 78 1 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.02 -0.08 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 80 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 0.07 81 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.07 -0.01 -0.05 82 1 0.01 0.00 0.01 0.01 0.01 -0.01 0.02 -0.01 0.09 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.03 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.08 -0.03 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 88 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 89 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 -0.01 90 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 148 149 150 A A A Frequencies -- 1230.4353 1232.2884 1235.0829 Red. masses -- 1.8825 2.0704 1.9437 Frc consts -- 1.6792 1.8524 1.7469 IR Inten -- 40.9856 36.7498 4.3303 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 5 7 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 7 6 -0.06 0.08 0.01 0.00 0.01 0.00 -0.02 -0.03 0.01 8 6 0.07 -0.02 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 9 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.55 0.21 0.13 -0.03 0.01 0.01 0.02 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.04 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.29 0.18 -0.09 0.02 0.01 0.00 0.01 0.00 -0.01 14 6 -0.05 0.01 0.01 0.01 0.01 0.00 -0.03 -0.03 0.01 15 6 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 0.01 -0.03 -0.03 0.00 -0.01 0.01 0.02 0.04 -0.02 17 6 0.01 -0.02 0.00 0.00 0.00 0.01 0.02 -0.01 -0.02 18 1 0.01 -0.07 0.00 0.01 0.01 0.00 0.01 -0.05 -0.01 19 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 0.01 -0.03 0.01 0.01 -0.02 0.00 -0.03 0.06 -0.01 21 1 -0.03 0.04 0.00 -0.01 0.01 0.00 -0.02 0.05 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 1 0.00 0.01 0.00 0.01 0.01 0.00 0.04 0.03 -0.02 24 1 0.02 0.01 -0.02 0.00 0.00 0.00 -0.05 -0.04 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 26 1 -0.02 0.01 0.00 -0.02 0.01 0.00 0.06 -0.03 -0.03 27 1 0.02 -0.01 -0.01 0.03 -0.01 -0.01 -0.02 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.05 0.01 30 1 0.00 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.00 31 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 32 1 0.02 0.00 0.00 0.02 0.04 0.00 -0.08 0.07 0.05 33 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.02 0.03 0.00 34 1 -0.11 0.07 0.02 -0.01 0.02 0.01 0.05 0.02 -0.01 35 6 0.05 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.02 0.00 36 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.02 0.04 0.00 37 1 0.00 -0.01 0.00 0.07 -0.01 -0.01 0.32 -0.04 -0.04 38 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 39 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 40 1 -0.03 -0.03 0.00 -0.10 -0.09 0.00 -0.43 -0.39 -0.01 41 6 -0.03 0.02 0.01 0.00 0.02 0.00 0.05 0.04 -0.01 42 6 0.03 -0.03 -0.01 0.01 -0.03 0.00 -0.03 -0.09 0.00 43 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 44 1 -0.04 0.17 0.02 -0.02 0.09 0.01 -0.04 0.20 0.02 45 1 0.03 -0.21 0.01 0.01 -0.05 0.00 -0.01 0.12 0.00 46 6 0.00 0.00 0.00 0.05 -0.08 -0.05 -0.01 0.01 0.01 47 6 0.00 0.00 0.00 -0.09 0.07 0.06 0.01 -0.01 -0.01 48 1 0.00 0.01 -0.01 -0.03 -0.13 -0.01 0.01 0.02 0.00 49 1 0.01 -0.01 -0.02 -0.23 0.18 0.63 0.01 -0.01 -0.07 50 6 0.00 0.00 0.00 -0.01 -0.09 -0.02 0.00 0.01 0.00 51 1 0.00 0.00 0.01 0.00 -0.11 -0.27 0.00 0.01 0.03 52 1 0.00 0.00 0.00 0.01 0.06 0.07 0.00 -0.01 -0.01 53 1 0.00 0.00 0.00 0.01 0.05 -0.09 0.00 -0.01 0.01 54 6 -0.01 -0.01 0.00 0.17 0.10 -0.02 -0.02 -0.01 0.00 55 6 0.00 -0.01 0.00 0.02 0.05 -0.01 0.00 -0.01 0.00 56 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.03 -0.06 0.01 0.00 0.01 0.00 58 1 -0.01 -0.04 0.00 0.03 0.05 0.01 -0.01 -0.01 0.00 59 6 0.00 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 0.00 60 1 -0.03 -0.01 0.00 -0.19 -0.02 0.06 0.02 0.00 -0.01 61 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 62 1 0.05 0.02 -0.01 -0.25 -0.12 0.05 0.03 0.01 -0.01 63 1 0.02 0.04 0.00 -0.16 -0.31 0.03 0.02 0.04 0.00 64 1 0.00 0.00 0.00 -0.04 0.06 0.01 0.01 -0.01 0.00 65 6 -0.05 0.02 0.00 0.01 0.02 0.00 0.17 0.05 0.04 66 6 0.16 0.01 -0.05 0.00 -0.01 0.00 0.04 0.03 -0.02 67 6 0.02 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.03 0.00 68 1 -0.02 0.01 0.04 -0.02 0.00 -0.03 -0.07 -0.01 -0.22 69 1 0.03 0.00 0.07 0.01 0.01 0.00 -0.01 0.06 -0.16 70 1 -0.03 0.02 -0.02 0.00 0.02 0.01 0.07 0.04 0.08 71 6 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.07 -0.02 -0.02 72 1 0.02 0.02 -0.07 0.01 0.01 0.01 0.03 0.04 0.20 73 1 -0.04 0.02 -0.03 -0.01 -0.01 0.03 0.05 -0.08 0.21 74 1 -0.05 0.01 0.06 0.00 0.02 -0.01 0.13 0.08 -0.18 75 6 -0.07 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 76 1 0.08 -0.01 -0.13 0.00 0.00 0.01 0.01 0.02 -0.03 77 1 0.05 -0.04 0.17 0.00 0.00 -0.01 -0.01 0.00 0.07 78 1 0.00 0.03 0.21 0.00 0.00 0.01 0.03 0.03 0.02 79 6 -0.06 0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 80 1 0.01 -0.05 -0.19 0.01 0.00 0.00 -0.03 0.00 -0.06 81 1 0.14 -0.01 0.12 0.00 0.00 0.00 0.05 0.03 0.04 82 1 -0.06 0.04 -0.21 0.00 0.00 0.00 0.02 0.02 -0.04 83 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.01 -0.02 84 1 0.01 -0.02 0.00 0.00 0.02 0.01 0.02 0.12 0.06 85 1 0.03 -0.03 -0.01 0.00 0.02 0.00 -0.09 0.17 0.03 86 1 0.03 -0.02 -0.02 0.04 -0.02 0.00 0.14 -0.08 0.02 87 6 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 88 1 0.08 0.11 -0.03 0.01 0.01 0.00 -0.02 -0.02 -0.01 89 1 0.00 -0.16 0.02 0.00 0.00 0.00 -0.02 -0.04 0.00 90 1 0.02 -0.13 -0.04 0.00 0.00 0.00 0.00 -0.02 0.00 151 152 153 A A A Frequencies -- 1238.4430 1241.4008 1242.1367 Red. masses -- 2.3693 2.8046 2.8349 Frc consts -- 2.1411 2.5465 2.5771 IR Inten -- 129.2726 6.7064 10.7106 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.04 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 7 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.06 0.17 -0.03 0.00 -0.01 0.00 -0.01 -0.01 0.01 8 6 -0.03 -0.09 0.01 0.00 0.00 0.01 -0.01 0.01 -0.05 9 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.33 0.13 0.08 0.01 0.00 0.01 -0.01 -0.01 -0.08 11 6 -0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.10 0.09 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 14 6 0.10 0.09 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 15 6 -0.01 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 -0.23 0.09 0.01 0.01 -0.01 0.02 0.02 -0.01 17 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.05 0.05 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 -0.13 0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 1 -0.01 0.07 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 22 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.04 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.07 0.06 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.06 0.04 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 30 1 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 31 6 0.02 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 32 1 0.12 0.07 -0.06 0.01 -0.03 -0.01 -0.01 -0.01 0.01 33 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.04 0.01 0.01 -0.01 0.01 0.00 35 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 36 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 37 1 0.06 -0.01 -0.01 -0.10 0.01 0.01 -0.01 0.00 0.00 38 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 40 1 -0.12 -0.10 -0.01 0.09 0.10 -0.08 0.01 0.01 -0.02 41 6 0.02 0.00 -0.01 -0.02 0.00 -0.04 0.00 0.00 -0.01 42 6 -0.01 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 45 1 0.06 -0.49 0.02 0.00 0.02 0.00 0.00 0.04 0.00 46 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 49 1 0.02 -0.01 -0.06 0.00 0.00 0.01 0.00 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 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.02 -0.01 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 0.03 0.00 0.00 0.00 0.00 0.00 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 0.06 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 63 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.07 0.00 0.02 0.00 -0.06 0.34 0.00 -0.01 0.07 66 6 -0.08 -0.14 0.05 -0.01 0.00 -0.07 0.09 0.03 0.33 67 6 -0.02 -0.01 0.00 0.02 0.01 -0.10 0.00 0.00 -0.02 68 1 -0.01 -0.01 -0.07 -0.15 0.04 0.09 -0.04 0.01 0.02 69 1 -0.02 0.01 -0.07 -0.04 -0.11 0.12 -0.01 -0.02 0.03 70 1 0.01 0.01 0.02 -0.29 -0.02 -0.27 -0.05 0.00 -0.05 71 6 -0.03 0.00 -0.01 -0.01 0.03 -0.09 0.00 0.01 -0.02 72 1 0.00 0.00 0.09 0.05 0.07 0.03 0.01 0.02 0.00 73 1 0.04 -0.03 0.06 0.16 -0.02 -0.07 0.03 0.00 -0.01 74 1 0.06 0.02 -0.08 0.19 0.07 -0.25 0.04 0.02 -0.05 75 6 0.03 0.05 -0.01 0.01 0.00 0.02 -0.04 -0.03 -0.09 76 1 -0.03 -0.11 0.06 -0.04 0.00 0.06 0.21 0.05 -0.34 77 1 0.08 -0.03 -0.21 -0.02 0.01 -0.01 0.09 -0.06 0.12 78 1 -0.10 -0.06 0.01 -0.03 -0.02 0.00 0.17 0.11 0.01 79 6 0.03 0.05 -0.02 0.00 -0.01 0.02 -0.02 0.01 -0.09 80 1 0.13 0.00 0.19 0.01 -0.01 -0.02 -0.08 0.05 0.05 81 1 -0.09 -0.11 -0.09 0.06 0.02 0.05 -0.25 -0.04 -0.20 82 1 -0.12 -0.09 0.04 0.03 0.02 -0.01 -0.13 -0.08 0.01 83 6 -0.02 0.00 -0.01 0.00 0.02 -0.13 0.00 0.00 -0.03 84 1 0.02 0.03 0.02 0.37 -0.21 0.04 0.08 -0.04 0.01 85 1 -0.05 0.06 0.02 -0.32 0.12 0.18 -0.06 0.02 0.03 86 1 0.03 -0.02 0.02 0.01 -0.03 0.27 0.01 -0.01 0.05 87 6 0.00 0.04 -0.01 0.01 0.00 0.03 -0.03 -0.01 -0.13 88 1 0.12 0.15 0.00 -0.02 -0.01 -0.05 0.05 0.00 0.28 89 1 0.07 0.07 0.02 -0.06 -0.06 -0.01 0.28 0.27 0.06 90 1 0.02 0.02 -0.02 0.05 0.06 -0.03 -0.24 -0.31 0.17 154 155 156 A A A Frequencies -- 1259.4832 1266.9196 1269.7412 Red. masses -- 1.4760 2.2312 2.2159 Frc consts -- 1.3795 2.1100 2.1049 IR Inten -- 18.6520 29.2702 41.3187 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.01 0.00 -0.01 0.00 0.00 -0.07 0.01 0.01 4 8 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 5 7 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 6 7 0.01 0.00 -0.01 -0.01 0.05 -0.01 0.00 0.00 0.01 7 6 -0.01 -0.04 0.01 0.02 0.00 0.00 0.11 -0.02 -0.02 8 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 0.11 -0.04 -0.03 -0.03 0.01 0.01 -0.03 0.00 0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 12 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.04 0.01 13 1 -0.08 -0.05 0.02 -0.05 -0.03 0.02 -0.44 -0.27 0.14 14 6 0.00 0.01 0.00 0.02 0.00 -0.01 0.17 0.06 -0.04 15 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 16 1 0.04 0.05 -0.03 -0.02 -0.02 0.02 -0.18 -0.19 0.12 17 6 -0.06 -0.01 0.08 0.01 0.01 -0.02 0.01 0.00 0.02 18 1 -0.23 -0.01 0.15 0.10 0.02 -0.06 -0.07 0.17 0.05 19 6 0.05 0.03 -0.02 -0.01 0.01 0.01 0.01 0.00 0.02 20 1 0.14 -0.16 0.05 -0.03 0.01 -0.01 0.00 -0.11 -0.01 21 1 0.00 -0.15 0.02 0.02 -0.05 -0.01 0.02 0.17 0.01 22 6 -0.04 -0.02 0.07 0.01 0.00 -0.01 -0.01 -0.01 -0.04 23 1 -0.15 -0.04 0.10 -0.03 -0.02 0.01 0.04 -0.05 -0.06 24 1 0.26 0.23 -0.10 -0.02 -0.03 -0.01 -0.01 0.00 0.03 25 6 0.04 -0.01 -0.05 -0.01 0.01 -0.01 0.01 0.01 0.03 26 1 -0.38 0.16 0.16 0.07 -0.03 -0.02 0.08 -0.01 -0.06 27 1 0.26 -0.05 -0.14 -0.06 0.04 0.01 -0.15 0.01 0.08 28 6 -0.06 0.03 0.00 0.02 -0.01 0.01 0.00 -0.02 0.00 29 1 -0.05 -0.26 -0.06 -0.01 0.12 0.01 0.00 -0.02 0.00 30 1 0.00 -0.16 -0.04 0.03 0.01 0.01 -0.01 0.18 0.02 31 6 0.05 0.02 -0.05 -0.01 -0.02 0.02 0.00 0.00 -0.03 32 1 0.38 -0.02 -0.19 -0.05 -0.16 0.03 0.01 0.10 -0.03 33 6 -0.02 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 34 1 -0.11 0.04 0.01 -0.31 0.13 0.04 0.07 -0.03 0.00 35 6 0.02 0.01 0.00 0.18 0.00 -0.01 -0.03 0.00 0.00 36 6 -0.01 0.00 0.00 -0.03 -0.05 0.00 0.00 0.01 0.00 37 1 -0.01 0.00 0.00 -0.56 0.10 0.06 0.09 -0.01 -0.01 38 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 0.00 0.01 0.00 39 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 40 1 -0.07 -0.06 0.00 0.07 0.06 0.00 -0.01 -0.01 0.00 41 6 0.00 0.00 0.00 -0.04 -0.01 0.01 0.01 0.00 0.00 42 6 0.02 -0.01 0.00 0.04 0.08 0.00 -0.01 -0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 1 -0.01 0.07 0.01 -0.08 0.28 0.04 0.02 -0.05 -0.01 45 1 -0.01 0.02 0.00 0.01 -0.04 0.00 0.03 -0.33 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 48 1 0.02 0.01 -0.01 -0.07 -0.03 0.03 -0.09 -0.04 0.04 49 1 0.01 0.00 0.01 0.03 -0.03 -0.02 0.03 -0.03 -0.05 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 51 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.03 52 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 53 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 54 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 58 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.03 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 60 1 0.01 0.00 0.00 -0.03 0.00 0.01 -0.02 0.00 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 63 1 0.01 0.02 0.00 -0.02 -0.04 0.00 -0.02 -0.04 0.00 64 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 65 6 0.03 0.00 -0.01 0.17 -0.08 -0.04 -0.02 0.01 0.01 66 6 0.02 0.03 0.00 0.02 0.02 0.00 0.12 0.12 -0.03 67 6 -0.01 0.00 0.00 -0.06 0.03 0.02 0.01 0.00 0.00 68 1 0.01 -0.01 -0.02 0.15 -0.04 -0.08 -0.02 0.01 0.01 69 1 -0.01 0.01 -0.03 -0.10 0.01 -0.19 0.01 0.00 0.03 70 1 0.02 -0.01 0.02 0.12 -0.10 0.07 -0.01 0.01 -0.01 71 6 -0.01 0.00 0.00 -0.06 0.03 0.01 0.01 0.00 0.00 72 1 0.00 0.00 0.03 -0.07 -0.05 0.20 0.01 0.01 -0.02 73 1 0.02 -0.01 0.02 0.17 -0.05 0.02 -0.01 0.00 -0.01 74 1 0.02 0.00 -0.02 0.10 -0.09 -0.11 -0.01 0.01 0.01 75 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.01 76 1 0.00 0.03 -0.01 0.01 0.02 -0.01 0.05 0.11 -0.09 77 1 -0.02 0.01 0.04 0.00 0.00 0.04 -0.04 -0.01 0.19 78 1 0.03 0.02 -0.01 0.03 0.02 0.00 0.13 0.09 0.01 79 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.04 0.01 80 1 -0.03 0.00 -0.03 -0.02 0.00 -0.02 -0.09 -0.02 -0.17 81 1 0.01 0.03 0.01 0.02 0.03 0.02 0.08 0.11 0.07 82 1 0.03 0.02 0.00 0.01 0.01 -0.01 0.10 0.10 -0.07 83 6 -0.01 0.00 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 84 1 -0.01 0.02 0.00 -0.08 0.09 0.01 0.01 -0.02 0.00 85 1 -0.01 0.02 0.00 -0.06 0.08 0.03 0.00 -0.01 0.00 86 1 0.01 0.00 0.00 -0.09 0.05 0.01 0.01 0.00 0.00 87 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.01 88 1 -0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.05 -0.06 0.01 89 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.10 0.00 90 1 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.03 -0.09 0.01 157 158 159 A A A Frequencies -- 1279.2209 1285.3366 1288.5036 Red. masses -- 1.5084 1.3968 1.3140 Frc consts -- 1.4543 1.3597 1.2853 IR Inten -- 83.2322 41.2218 2.4648 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 6 7 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 7 6 -0.01 -0.01 0.00 -0.03 -0.01 0.01 0.04 0.02 -0.01 8 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.05 -0.02 -0.01 0.01 0.00 0.00 -0.10 0.03 0.03 11 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 12 6 0.00 0.01 0.00 0.02 -0.01 0.00 -0.02 -0.01 0.00 13 1 -0.03 -0.02 0.01 0.11 0.07 -0.04 -0.02 -0.01 0.01 14 6 0.01 0.01 0.00 -0.05 -0.01 0.01 0.02 -0.01 0.00 15 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.01 -0.01 0.00 0.04 0.07 -0.06 0.02 0.03 -0.01 17 6 0.01 -0.01 0.03 0.01 -0.03 0.07 0.00 0.01 0.01 18 1 0.00 0.10 0.03 -0.10 0.20 0.12 0.38 0.12 -0.15 19 6 0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.02 -0.03 -0.06 20 1 0.00 -0.06 -0.01 0.03 -0.07 0.02 0.01 0.35 0.05 21 1 -0.03 0.19 0.01 -0.05 0.41 0.02 -0.09 -0.21 -0.02 22 6 -0.01 0.00 -0.03 -0.04 0.01 -0.05 0.02 0.04 0.05 23 1 0.10 0.03 -0.07 0.27 0.10 -0.15 0.21 0.27 -0.02 24 1 -0.04 -0.01 0.05 -0.07 0.00 0.11 -0.25 -0.21 0.10 25 6 0.01 0.00 0.03 0.04 -0.01 0.08 0.00 -0.04 0.03 26 1 0.01 0.02 -0.04 -0.05 0.07 -0.04 -0.16 0.03 0.11 27 1 -0.07 -0.03 0.06 -0.12 -0.10 0.12 0.29 -0.16 -0.08 28 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.04 -0.05 29 1 0.03 -0.05 0.01 0.06 -0.28 -0.01 0.11 -0.21 0.02 30 1 -0.05 0.19 0.02 -0.12 0.47 0.04 -0.12 0.01 0.01 31 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.06 -0.03 0.00 0.06 32 1 0.08 0.09 -0.05 0.18 0.17 -0.13 0.30 -0.17 -0.08 33 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 34 1 -0.02 0.01 0.00 -0.04 0.02 0.00 0.04 -0.02 -0.05 35 6 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 36 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 37 1 -0.07 0.01 0.01 -0.06 0.01 0.01 0.04 -0.01 0.00 38 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.04 -0.03 0.00 41 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 43 8 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 44 1 -0.01 0.03 0.00 -0.01 0.04 0.01 0.01 -0.01 0.00 45 1 0.00 -0.02 0.00 -0.01 0.10 0.00 0.00 -0.02 0.00 46 6 0.04 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 47 6 -0.01 0.06 0.04 0.00 -0.02 -0.02 0.00 0.00 0.00 48 1 0.57 0.22 -0.25 -0.20 -0.07 0.07 0.01 0.00 0.00 49 1 -0.16 0.18 0.32 0.06 -0.06 -0.11 0.01 0.00 0.00 50 6 -0.03 -0.05 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 51 1 0.04 -0.10 -0.18 -0.01 0.03 0.06 0.00 0.00 0.00 52 1 0.07 0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 53 1 0.01 0.08 -0.03 0.00 -0.03 0.01 0.00 0.00 0.00 54 6 -0.13 0.02 0.02 0.05 -0.01 -0.01 0.00 0.00 0.00 55 6 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 0.00 56 6 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 57 6 0.04 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 58 1 -0.04 -0.19 0.04 0.01 0.07 -0.02 0.00 0.00 0.00 59 6 0.02 -0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 60 1 0.17 0.01 -0.04 -0.07 -0.01 0.01 0.01 0.00 0.00 61 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 0.06 0.03 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 63 1 0.11 0.24 -0.02 -0.04 -0.08 0.01 0.00 0.00 0.00 64 1 0.05 -0.04 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 65 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 66 6 0.01 0.00 0.00 -0.02 -0.01 0.01 0.00 0.03 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 69 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 70 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 73 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 74 1 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 75 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 76 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.02 -0.01 77 1 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 0.01 78 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.02 79 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 80 1 0.00 0.00 -0.01 0.00 0.01 0.02 -0.02 0.00 -0.01 81 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.01 82 1 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.03 0.02 0.01 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 85 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 86 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 87 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 89 1 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 90 1 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 160 161 162 A A A Frequencies -- 1301.2920 1304.0797 1334.1038 Red. masses -- 2.1769 2.3712 1.5703 Frc consts -- 2.1719 2.3759 1.6467 IR Inten -- 29.5177 38.8559 32.2209 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.05 -0.01 0.01 4 8 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 5 7 0.02 0.02 0.00 0.01 0.01 0.00 0.01 0.02 0.00 6 7 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 7 6 0.05 0.05 -0.02 0.04 0.03 -0.01 0.08 0.01 -0.02 8 6 0.10 -0.06 -0.02 0.06 -0.04 -0.01 -0.01 0.06 0.00 9 6 0.05 -0.05 -0.01 0.03 -0.03 -0.01 -0.02 -0.02 0.00 10 1 -0.50 0.18 0.12 -0.30 0.10 0.07 -0.09 0.01 0.02 11 6 -0.03 0.02 0.00 -0.02 0.01 0.00 0.03 0.01 -0.01 12 6 -0.03 -0.04 0.01 -0.02 -0.02 0.01 -0.03 0.00 0.01 13 1 0.18 0.12 -0.05 0.08 0.06 -0.02 0.00 0.02 0.00 14 6 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.01 -0.06 0.00 15 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 16 1 0.04 0.07 -0.01 0.02 0.04 -0.01 0.08 0.12 -0.02 17 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.04 -0.02 -0.06 18 1 -0.13 0.04 0.05 -0.03 0.02 0.01 -0.38 0.29 0.11 19 6 0.01 0.00 0.02 0.00 0.00 0.00 0.02 -0.06 0.04 20 1 -0.01 -0.04 -0.01 0.00 0.02 0.00 -0.14 0.48 -0.02 21 1 0.03 0.05 0.01 0.01 -0.02 0.00 0.08 -0.10 0.01 22 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.03 0.01 23 1 -0.06 -0.08 0.01 -0.02 -0.01 0.01 -0.08 -0.05 0.05 24 1 0.08 0.08 -0.02 0.03 0.02 -0.01 0.01 0.06 0.07 25 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.03 -0.01 26 1 0.03 -0.01 -0.02 -0.04 0.02 0.01 -0.10 0.01 0.08 27 1 -0.07 0.05 0.02 0.03 -0.01 -0.01 0.01 0.00 0.00 28 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.04 0.03 29 1 -0.03 0.02 -0.01 0.00 0.01 0.00 0.00 -0.37 -0.06 30 1 0.03 -0.01 0.00 0.00 -0.01 0.00 0.03 0.09 0.01 31 6 0.00 0.01 -0.02 0.01 -0.01 0.00 0.05 0.01 -0.06 32 1 -0.07 0.01 0.01 0.00 0.03 0.00 -0.40 -0.10 0.13 33 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 34 1 0.02 -0.01 0.01 -0.03 0.02 0.00 -0.02 0.00 0.01 35 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.00 36 6 -0.02 0.02 0.00 0.04 -0.04 -0.01 -0.01 0.00 0.00 37 1 0.11 -0.02 -0.01 -0.18 0.03 0.02 -0.02 0.00 0.00 38 6 -0.01 -0.02 0.00 0.02 0.04 0.00 0.01 -0.01 0.00 39 6 0.02 0.03 0.00 -0.04 -0.06 0.00 0.00 0.01 0.00 40 1 -0.22 -0.19 0.00 0.40 0.35 0.00 -0.02 -0.02 0.00 41 6 0.03 0.07 0.01 -0.05 -0.12 -0.01 0.00 -0.01 0.00 42 6 0.03 -0.02 -0.01 -0.05 0.04 0.01 0.02 -0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.10 -0.01 0.00 0.17 0.02 0.00 0.01 0.00 45 1 -0.07 0.23 0.00 -0.04 0.12 0.00 0.02 0.03 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 1 0.04 0.01 -0.02 0.03 0.01 -0.01 0.04 0.01 -0.01 49 1 -0.01 0.01 0.03 -0.01 0.01 0.02 0.00 0.01 0.03 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 52 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 53 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 54 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 1 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.04 0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 60 1 0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 61 6 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 -0.01 0.00 0.00 -0.03 -0.01 0.00 63 1 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.02 -0.11 -0.01 0.04 0.22 0.02 0.00 0.01 0.00 66 6 -0.11 0.15 0.02 -0.06 0.10 0.01 0.03 -0.05 0.00 67 6 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 68 1 0.08 -0.01 0.06 -0.17 0.02 -0.12 0.00 0.00 0.00 69 1 -0.06 -0.06 0.00 0.12 0.11 0.02 0.01 0.01 0.00 70 1 0.02 -0.09 -0.03 -0.02 0.17 0.05 0.00 0.01 0.00 71 6 0.00 0.03 0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 72 1 -0.06 -0.06 0.00 0.12 0.11 -0.01 0.01 0.01 0.00 73 1 0.07 0.01 -0.08 -0.15 -0.02 0.17 0.00 0.00 0.00 74 1 0.02 -0.10 0.00 -0.03 0.19 0.00 0.00 0.01 0.00 75 6 0.02 -0.05 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 76 1 -0.02 0.14 0.03 -0.01 0.09 0.01 0.02 -0.05 -0.02 77 1 -0.12 0.05 0.01 -0.07 0.03 0.01 0.05 -0.03 -0.02 78 1 0.09 0.04 -0.16 0.07 0.03 -0.11 -0.01 0.01 0.02 79 6 0.02 -0.05 -0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 80 1 -0.13 0.05 0.03 -0.07 0.03 0.00 0.06 -0.03 0.01 81 1 -0.04 0.15 -0.02 -0.03 0.08 -0.01 0.03 -0.04 0.01 82 1 0.14 0.05 0.11 0.09 0.03 0.07 -0.02 0.00 -0.01 83 6 0.01 0.04 0.00 -0.02 -0.07 -0.01 0.00 0.00 0.00 84 1 -0.04 -0.07 -0.05 0.07 0.14 0.09 0.00 0.00 0.00 85 1 -0.03 -0.08 0.03 0.06 0.16 -0.07 0.00 0.00 0.00 86 1 -0.06 0.05 0.02 0.11 -0.11 -0.03 0.01 -0.01 0.00 87 6 0.04 -0.05 -0.01 0.02 -0.03 0.00 -0.01 0.01 0.00 88 1 -0.05 -0.12 0.01 -0.03 -0.07 0.01 0.03 0.05 -0.01 89 1 -0.11 0.12 -0.05 -0.07 0.07 -0.03 0.04 -0.01 0.02 90 1 -0.09 0.12 0.09 -0.05 0.07 0.05 0.03 -0.01 -0.03 163 164 165 A A A Frequencies -- 1342.9026 1349.9869 1361.0090 Red. masses -- 1.3867 2.1822 1.5756 Frc consts -- 1.4734 2.3431 1.7196 IR Inten -- 11.8124 45.1055 71.5037 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 0.00 0.01 -0.09 -0.01 0.02 0.03 0.01 -0.01 4 8 -0.01 0.00 0.00 0.03 0.01 0.00 0.05 0.01 0.00 5 7 0.01 0.01 -0.03 0.02 0.01 0.00 -0.01 0.01 -0.02 6 7 0.02 0.00 -0.02 -0.02 0.01 0.01 -0.03 0.00 0.01 7 6 0.06 -0.02 -0.01 0.14 -0.04 -0.03 -0.04 0.03 0.01 8 6 0.01 0.05 -0.01 0.05 0.13 -0.02 -0.06 -0.06 0.02 9 6 -0.02 -0.01 0.01 -0.05 -0.04 0.01 0.03 0.02 -0.01 10 1 -0.07 0.01 0.02 -0.26 0.05 0.06 0.15 -0.03 -0.04 11 6 0.02 -0.01 0.00 0.03 -0.03 0.00 0.01 0.03 0.00 12 6 -0.01 0.01 0.00 -0.03 0.03 0.01 0.00 -0.03 0.00 13 1 0.03 0.04 -0.01 -0.04 0.02 0.01 0.08 0.03 -0.02 14 6 -0.02 -0.03 0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 0.01 -0.01 0.04 0.01 -0.01 -0.02 0.00 16 1 0.06 0.10 -0.04 0.11 0.17 -0.04 0.03 0.03 -0.03 17 6 -0.01 -0.04 0.03 -0.02 0.00 0.01 0.01 -0.04 -0.01 18 1 0.18 0.37 -0.04 0.10 -0.12 -0.04 0.11 0.52 -0.06 19 6 0.02 -0.04 0.01 0.00 0.03 -0.01 0.03 -0.07 0.02 20 1 0.03 -0.03 0.03 0.05 -0.19 0.00 -0.05 0.35 0.03 21 1 0.03 0.35 0.01 -0.02 -0.07 0.00 0.05 0.16 0.01 22 6 -0.03 -0.01 -0.02 0.00 -0.02 0.02 -0.01 0.01 0.02 23 1 -0.08 -0.15 0.00 0.00 0.06 0.02 -0.21 -0.13 0.09 24 1 0.18 0.18 -0.06 0.06 0.03 -0.04 0.19 0.19 -0.02 25 6 -0.03 0.00 -0.02 0.02 0.03 0.00 -0.01 0.01 -0.02 26 1 0.26 -0.13 -0.09 -0.19 0.15 0.00 -0.14 0.08 0.01 27 1 -0.15 0.14 0.03 0.17 -0.08 -0.07 0.21 -0.02 -0.11 28 6 0.03 0.05 0.02 -0.01 -0.09 -0.05 0.00 -0.04 -0.03 29 1 0.02 0.05 0.02 -0.05 0.48 0.05 -0.01 0.27 0.04 30 1 0.10 -0.33 -0.02 -0.11 0.18 0.01 -0.05 -0.02 -0.01 31 6 -0.06 0.02 0.05 -0.01 -0.04 0.02 0.00 -0.03 0.04 32 1 0.38 -0.32 -0.14 0.09 0.46 0.00 0.00 0.32 0.05 33 6 -0.02 -0.01 0.00 0.02 0.01 0.00 0.02 0.03 0.00 34 1 0.05 -0.04 -0.03 -0.02 0.04 0.01 -0.05 0.06 0.01 35 6 -0.02 0.01 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 36 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.01 0.00 37 1 0.05 -0.02 -0.01 -0.02 0.01 0.00 -0.01 0.02 0.00 38 6 0.01 0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 39 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 40 1 -0.02 -0.01 0.00 0.05 0.03 0.00 0.12 0.08 0.00 41 6 0.00 -0.02 0.00 0.00 0.03 0.00 -0.02 0.05 0.01 42 6 0.02 0.02 0.00 -0.04 0.00 0.00 -0.06 -0.02 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.02 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.04 0.01 45 1 0.01 0.06 -0.01 -0.01 0.13 -0.01 0.03 -0.06 0.00 46 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 47 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 0.00 48 1 0.01 0.01 -0.01 -0.03 -0.02 0.03 0.03 0.02 -0.01 49 1 0.01 0.00 0.02 -0.01 0.01 -0.01 -0.03 0.02 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 52 1 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 53 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.01 54 6 0.00 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 57 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 58 1 0.00 0.01 0.00 -0.02 -0.08 0.01 0.01 0.06 -0.01 59 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 60 1 0.00 0.00 0.00 0.09 0.01 -0.02 -0.04 -0.01 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 62 1 0.01 0.00 0.00 -0.08 -0.02 0.01 0.06 0.02 -0.01 63 1 0.00 -0.01 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 64 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 65 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.03 0.00 66 6 0.01 -0.03 0.00 0.01 -0.08 0.00 0.01 0.03 0.00 67 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.01 68 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.02 69 1 0.01 0.01 0.00 -0.02 -0.02 -0.02 -0.03 -0.04 -0.03 70 1 0.00 0.01 0.01 -0.02 -0.01 -0.02 -0.03 -0.03 -0.03 71 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 72 1 0.01 0.01 0.00 -0.02 -0.03 0.01 -0.02 -0.04 0.02 73 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 74 1 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.04 0.02 75 6 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 0.00 76 1 0.01 -0.03 -0.01 0.04 -0.07 -0.04 -0.01 0.03 0.01 77 1 0.03 -0.02 -0.02 0.07 -0.05 -0.07 -0.02 0.01 0.03 78 1 -0.01 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 0.01 79 6 -0.01 0.01 0.00 -0.02 0.02 -0.01 0.00 -0.01 0.00 80 1 0.04 -0.02 0.01 0.09 -0.04 0.05 -0.03 0.01 -0.02 81 1 0.02 -0.03 0.01 0.06 -0.06 0.02 -0.02 0.03 0.00 82 1 -0.01 0.00 0.00 -0.03 0.00 0.02 0.01 0.00 -0.02 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 84 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.03 0.01 -0.01 85 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.02 86 1 0.01 -0.01 0.00 -0.03 0.01 0.01 -0.05 0.02 0.01 87 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 88 1 0.02 0.03 0.00 0.07 0.07 -0.01 -0.04 -0.03 0.01 89 1 0.02 0.00 0.01 0.05 0.03 0.03 -0.01 -0.04 -0.01 90 1 0.02 0.00 -0.02 0.03 0.03 -0.04 0.00 -0.04 0.01 166 167 168 A A A Frequencies -- 1364.3595 1369.2404 1370.7282 Red. masses -- 2.6567 1.8223 2.2651 Frc consts -- 2.9138 2.0129 2.5075 IR Inten -- 324.0607 7.8673 43.7841 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 4 8 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.10 -0.02 0.01 5 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 6 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 8 6 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.04 -0.04 0.01 9 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 10 1 0.04 -0.01 -0.01 -0.04 0.01 0.01 0.10 -0.02 -0.02 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 12 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 13 1 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.07 0.03 -0.02 14 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 15 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.03 0.03 -0.02 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 18 1 0.03 0.08 -0.01 0.02 0.06 -0.01 0.11 0.19 -0.05 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 1 0.01 0.05 0.02 -0.01 0.02 0.00 -0.01 0.04 0.00 21 1 0.01 0.06 0.00 0.01 0.00 0.00 0.01 0.03 0.00 22 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.02 0.00 -0.01 -0.03 -0.01 0.02 -0.08 -0.03 0.04 24 1 0.04 0.04 -0.01 0.01 0.01 0.00 0.06 0.05 0.00 25 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 26 1 0.08 -0.04 -0.02 -0.04 0.02 0.01 -0.12 0.08 0.02 27 1 -0.03 0.02 0.01 0.04 -0.01 -0.02 0.11 -0.04 -0.05 28 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.06 -0.02 29 1 0.02 -0.09 0.00 -0.01 0.07 0.01 -0.04 0.26 0.02 30 1 0.03 -0.08 -0.01 -0.02 0.04 0.00 -0.05 0.15 0.01 31 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 32 1 0.04 -0.07 -0.01 -0.02 0.04 0.01 -0.05 0.12 0.04 33 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 34 1 -0.03 0.03 0.00 0.00 -0.01 0.00 -0.03 -0.03 0.01 35 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.02 0.05 0.00 36 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 37 1 0.04 0.01 0.00 -0.04 0.00 0.00 -0.16 -0.02 0.01 38 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.04 0.01 39 6 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.07 0.04 0.01 40 1 0.12 0.08 0.00 -0.09 -0.06 0.00 -0.42 -0.28 0.01 41 6 -0.04 0.03 0.01 0.04 -0.02 -0.01 0.17 -0.10 -0.03 42 6 -0.04 -0.03 0.00 0.02 0.02 0.00 0.09 0.10 0.00 43 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.04 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.01 45 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.01 46 6 -0.04 -0.07 0.02 0.02 0.01 -0.01 -0.01 -0.02 0.00 47 6 0.03 0.00 -0.04 -0.01 -0.01 0.01 0.01 0.00 -0.01 48 1 -0.45 -0.22 0.16 -0.01 0.00 0.01 -0.12 -0.06 0.04 49 1 0.13 -0.07 -0.10 -0.02 -0.01 -0.01 0.04 -0.02 -0.04 50 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 51 1 -0.02 0.02 0.07 0.00 0.01 -0.04 0.00 0.00 0.03 52 1 0.02 0.07 0.04 -0.04 -0.06 -0.02 0.01 0.03 0.01 53 1 0.02 0.05 0.03 -0.01 -0.04 0.00 0.00 0.01 0.01 54 6 -0.07 0.23 0.02 -0.01 -0.01 0.00 -0.01 0.05 0.00 55 6 -0.01 -0.05 0.01 -0.06 -0.13 0.02 0.01 0.02 0.00 56 6 0.12 0.02 -0.03 0.13 0.05 -0.03 -0.01 -0.01 0.00 57 6 0.15 -0.01 -0.02 0.06 0.02 -0.01 0.02 -0.01 0.00 58 1 -0.10 -0.36 0.03 0.14 0.54 -0.09 -0.06 -0.22 0.03 59 6 -0.06 -0.13 0.01 -0.03 -0.05 0.01 -0.01 -0.02 0.00 60 1 0.17 0.03 -0.03 -0.52 -0.09 0.10 0.16 0.03 -0.03 61 6 -0.07 0.06 0.01 -0.10 0.10 0.01 0.01 -0.01 0.00 62 1 -0.44 -0.15 0.08 0.23 0.06 -0.05 -0.15 -0.05 0.03 63 1 0.04 0.18 0.00 -0.07 -0.21 0.02 0.03 0.10 -0.01 64 1 0.00 -0.02 0.01 0.27 -0.30 -0.04 -0.07 0.07 0.01 65 6 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.05 0.01 66 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 67 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 68 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.02 -0.04 0.09 69 1 -0.02 -0.02 -0.02 0.02 0.01 0.02 0.08 0.07 0.12 70 1 -0.02 -0.03 -0.02 0.02 0.02 0.01 0.09 0.08 0.06 71 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 72 1 -0.02 -0.03 0.02 0.01 0.02 -0.02 0.05 0.09 -0.09 73 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.07 74 1 -0.01 -0.03 0.01 0.01 0.02 -0.01 0.04 0.10 -0.04 75 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.02 0.01 0.02 0.01 0.01 0.00 -0.02 0.01 0.01 77 1 -0.01 0.01 0.03 0.00 0.00 -0.02 -0.01 0.01 0.04 78 1 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.02 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 80 1 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.04 81 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 0.01 -0.01 82 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 83 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 84 1 -0.02 0.02 -0.01 0.02 -0.03 0.00 0.09 -0.14 0.02 85 1 -0.02 0.02 0.02 0.02 -0.02 -0.01 0.08 -0.13 -0.08 86 1 -0.05 0.02 0.01 0.04 -0.01 -0.01 0.19 -0.06 -0.03 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 88 1 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.04 -0.03 0.01 89 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.05 -0.01 90 1 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.04 0.01 169 170 171 A A A Frequencies -- 1379.3147 1381.3185 1385.9657 Red. masses -- 1.8273 2.0166 2.6231 Frc consts -- 2.0483 2.2670 2.9687 IR Inten -- 145.1593 36.6759 204.7468 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 4 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.02 0.00 5 7 0.01 0.01 0.01 -0.04 -0.02 0.01 0.00 0.00 0.01 6 7 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.02 0.03 -0.01 7 6 0.04 0.07 -0.02 -0.04 -0.07 0.02 0.01 0.02 0.00 8 6 -0.10 -0.05 0.03 0.12 0.05 -0.03 -0.01 0.00 0.00 9 6 0.04 0.01 -0.01 -0.05 -0.01 0.01 0.01 0.00 0.00 10 1 0.13 -0.02 -0.03 -0.14 0.02 0.03 -0.01 0.00 0.00 11 6 0.03 0.06 -0.01 -0.05 -0.07 0.02 0.00 0.01 0.00 12 6 -0.05 -0.06 0.02 0.06 0.08 -0.02 -0.01 -0.01 0.00 13 1 0.13 0.08 -0.03 -0.20 -0.13 0.06 -0.02 -0.01 0.01 14 6 0.01 -0.08 0.00 0.00 0.10 0.00 0.02 -0.02 0.00 15 6 -0.01 0.03 0.00 0.02 -0.05 -0.01 0.00 0.01 0.00 16 1 0.19 0.23 -0.06 -0.07 -0.15 0.03 0.05 0.05 -0.01 17 6 -0.02 0.03 0.00 -0.01 0.02 -0.01 0.00 0.04 0.00 18 1 -0.07 -0.26 0.02 0.08 0.09 -0.05 -0.07 -0.27 0.04 19 6 0.02 0.02 -0.02 0.03 -0.03 0.00 0.00 -0.02 -0.01 20 1 0.06 0.01 0.02 0.01 0.28 0.03 0.02 0.09 0.02 21 1 0.00 -0.13 -0.01 0.02 0.01 0.00 -0.02 0.08 0.00 22 6 -0.07 -0.10 0.03 -0.04 -0.06 0.03 -0.03 0.00 0.00 23 1 0.31 0.27 -0.12 0.08 0.10 -0.02 0.14 0.06 -0.06 24 1 0.33 0.23 -0.18 0.33 0.25 -0.14 0.01 0.02 -0.01 25 6 -0.06 0.06 0.04 -0.10 0.05 0.04 0.02 -0.02 0.00 26 1 0.39 -0.12 -0.20 0.34 -0.12 -0.17 0.07 -0.05 0.00 27 1 0.17 -0.11 -0.06 0.37 -0.15 -0.14 -0.18 0.07 0.08 28 6 0.02 0.00 0.00 0.01 0.01 -0.02 0.00 0.05 0.02 29 1 0.06 -0.09 0.01 0.09 -0.20 0.01 0.01 -0.24 -0.04 30 1 0.01 0.10 0.01 -0.02 0.07 0.00 0.05 -0.14 0.00 31 6 -0.01 -0.02 -0.02 0.03 -0.02 -0.01 0.01 0.00 -0.01 32 1 -0.01 0.03 -0.02 -0.16 0.12 0.07 0.07 -0.22 -0.04 33 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.05 0.00 34 1 0.12 -0.05 -0.01 0.04 0.00 0.00 -0.54 0.32 0.04 35 6 0.00 0.01 0.00 0.02 0.00 0.00 0.02 -0.16 -0.01 36 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.13 -0.05 -0.02 37 1 0.00 0.00 0.00 -0.08 0.01 0.01 -0.17 0.03 0.01 38 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.08 0.02 39 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.06 -0.02 0.00 40 1 0.02 0.02 0.00 -0.05 -0.03 0.00 -0.13 -0.07 0.01 41 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.17 0.01 -0.02 42 6 0.02 0.00 0.00 0.00 0.01 0.00 -0.15 0.06 0.02 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.01 0.00 -0.02 0.00 0.00 -0.09 -0.02 0.01 45 1 0.05 0.00 -0.02 -0.06 -0.04 0.02 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.02 0.01 0.00 0.00 0.00 0.00 0.05 0.02 -0.02 49 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.03 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 52 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 53 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 54 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 55 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 56 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 58 1 0.01 0.04 0.00 -0.01 -0.02 0.00 0.01 0.03 0.00 59 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 60 1 -0.03 -0.01 0.01 0.03 0.01 -0.01 -0.02 0.00 0.00 61 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 62 1 0.03 0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 0.00 63 1 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 64 1 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 65 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.02 0.00 66 6 0.04 0.01 -0.01 -0.04 0.00 0.01 0.01 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 68 1 0.01 0.00 -0.01 0.00 0.00 0.02 -0.10 0.05 -0.04 69 1 0.00 0.01 0.00 0.01 0.01 0.02 -0.04 -0.08 -0.06 70 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.10 0.00 -0.05 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 72 1 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.06 0.00 73 1 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.07 0.03 0.01 74 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.01 0.03 75 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 76 1 0.00 0.02 -0.01 0.00 -0.01 0.01 0.03 0.00 -0.02 77 1 0.01 -0.02 0.01 -0.01 0.02 -0.02 0.00 -0.01 -0.03 78 1 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.00 0.01 -0.02 79 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 80 1 0.00 -0.01 -0.03 -0.01 0.01 0.03 0.01 -0.01 0.01 81 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.03 0.00 0.01 82 1 0.02 0.02 -0.03 -0.02 -0.02 0.03 0.01 0.01 0.01 83 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 84 1 0.00 0.01 0.00 0.02 -0.03 0.00 0.00 -0.10 -0.03 85 1 0.00 0.01 0.00 0.01 -0.03 -0.01 0.01 -0.10 0.00 86 1 -0.01 0.00 0.00 0.03 -0.01 0.00 0.03 0.01 0.00 87 6 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 88 1 -0.05 -0.03 0.01 0.06 0.03 -0.01 0.02 0.02 0.00 89 1 0.00 -0.09 0.00 -0.01 0.10 0.00 0.01 0.01 0.01 90 1 0.01 -0.08 0.00 -0.01 0.10 0.00 0.01 0.01 -0.01 172 173 174 A A A Frequencies -- 1387.1422 1394.4554 1395.7090 Red. masses -- 1.4904 1.4735 1.2561 Frc consts -- 1.6897 1.6881 1.4417 IR Inten -- 96.1363 124.6785 51.5137 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 5 7 0.02 0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 6 7 0.00 0.00 0.00 -0.05 -0.01 0.01 0.01 0.00 0.00 7 6 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 -0.01 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 0.05 0.03 -0.02 -0.04 -0.03 0.01 0.01 0.01 0.00 14 6 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 15 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 16 1 -0.12 -0.10 0.03 0.12 0.10 -0.05 -0.03 -0.02 0.01 17 6 0.05 -0.11 -0.03 -0.01 0.03 0.01 0.01 -0.01 0.00 18 1 -0.18 0.58 0.07 0.09 -0.08 -0.04 -0.04 0.00 0.02 19 6 -0.01 0.14 0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 20 1 -0.06 -0.18 -0.09 0.00 0.09 0.01 0.00 -0.02 0.00 21 1 0.02 -0.56 0.01 -0.04 0.06 0.01 0.01 -0.01 0.00 22 6 -0.02 -0.06 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 23 1 0.21 0.25 -0.08 0.15 0.05 -0.06 -0.03 -0.01 0.01 24 1 -0.04 -0.08 0.02 -0.04 0.00 0.00 0.01 0.00 0.00 25 6 0.02 0.00 0.00 0.06 -0.04 -0.03 -0.01 0.01 0.01 26 1 0.12 -0.04 -0.04 -0.04 0.00 -0.01 0.01 0.00 0.00 27 1 -0.14 0.01 0.06 -0.28 0.18 0.11 0.06 -0.04 -0.02 28 6 0.00 0.02 0.00 -0.04 0.10 0.00 0.01 -0.02 0.00 29 1 0.03 0.03 0.02 0.06 -0.08 0.06 -0.01 0.01 -0.02 30 1 0.02 -0.11 -0.01 0.12 -0.45 -0.08 -0.03 0.09 0.02 31 6 -0.03 -0.01 0.01 0.02 -0.10 0.01 -0.01 0.02 0.00 32 1 0.07 0.13 -0.02 -0.02 0.54 0.05 0.02 -0.13 -0.02 33 6 0.00 0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.00 34 1 -0.06 0.03 0.01 0.28 -0.10 -0.01 -0.09 0.04 0.00 35 6 0.00 -0.02 0.00 0.03 0.02 0.00 -0.01 -0.02 0.00 36 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 37 1 -0.01 0.00 0.00 -0.15 0.03 0.02 0.04 0.00 0.00 38 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 39 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 40 1 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.03 0.02 -0.01 41 6 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 42 6 -0.01 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 -0.03 0.05 0.01 0.00 0.00 0.00 45 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.01 -0.03 0.00 0.01 0.02 0.00 -0.01 49 1 -0.01 0.01 0.00 -0.03 0.02 -0.01 0.00 0.00 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 52 1 -0.01 0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 67 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.06 -0.01 -0.08 68 1 -0.01 0.00 0.00 0.08 -0.05 0.12 0.19 -0.12 0.33 69 1 0.00 -0.01 -0.01 0.05 0.05 0.14 0.11 0.12 0.36 70 1 -0.01 0.00 0.00 0.14 0.02 0.07 0.36 0.08 0.18 71 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.03 -0.07 72 1 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.03 -0.17 0.27 73 1 -0.01 0.00 0.00 0.00 0.00 0.04 -0.07 0.01 0.32 74 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.23 -0.13 0.17 75 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 76 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.10 0.00 0.09 77 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 0.05 0.13 78 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.04 0.13 79 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 80 1 -0.01 0.00 0.00 0.01 0.00 0.02 0.05 -0.03 0.12 81 1 0.00 0.00 0.00 0.02 0.00 0.01 0.15 0.01 0.06 82 1 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 0.12 83 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.01 84 1 0.00 -0.01 0.00 0.05 -0.07 0.02 0.04 -0.01 0.01 85 1 0.00 -0.01 0.00 0.04 -0.06 -0.04 0.00 -0.03 -0.01 86 1 0.00 0.00 0.00 0.09 -0.03 -0.01 0.03 -0.01 0.03 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1400.2131 1401.6548 1402.0252 Red. masses -- 1.2543 1.2878 1.5285 Frc consts -- 1.4489 1.4907 1.7702 IR Inten -- 17.4565 9.1679 10.5580 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 6 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.01 0.00 0.03 0.02 -0.01 -0.02 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 10 1 -0.01 0.00 0.01 -0.08 0.02 0.02 -0.01 0.01 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 0.00 0.00 0.01 0.00 -0.02 -0.01 0.01 13 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 16 1 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.09 -0.06 0.04 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 18 1 -0.05 -0.01 0.02 -0.02 -0.02 0.01 -0.26 -0.06 0.13 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.03 20 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.19 0.02 21 1 0.01 0.00 0.00 0.01 0.01 0.00 0.09 0.03 -0.03 22 6 0.01 0.00 0.00 0.01 0.00 0.00 0.09 0.04 -0.03 23 1 -0.04 -0.02 0.01 -0.02 -0.02 0.01 -0.30 -0.22 0.11 24 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.12 -0.14 0.03 25 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.09 0.00 0.04 26 1 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.15 -0.10 -0.06 27 1 0.05 -0.02 -0.02 0.03 -0.01 -0.01 0.34 -0.10 -0.13 28 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.05 -0.02 29 1 0.00 -0.02 -0.01 0.01 -0.03 0.00 0.08 -0.22 -0.02 30 1 -0.02 0.02 0.01 0.00 -0.02 0.00 -0.07 -0.06 0.02 31 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.05 0.00 32 1 0.03 -0.03 -0.02 0.01 0.03 -0.01 0.21 0.17 -0.10 33 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 34 1 -0.02 0.02 0.00 0.01 0.00 0.00 0.17 -0.04 -0.02 35 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 36 6 0.01 0.01 0.00 0.01 0.00 0.00 0.03 0.00 0.00 37 1 0.02 0.00 0.00 -0.02 0.00 0.00 -0.08 0.03 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 39 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 40 1 0.05 0.04 0.00 -0.02 -0.01 0.00 0.04 0.03 0.00 41 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 42 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.00 -0.01 0.00 0.00 -0.03 0.05 0.01 45 1 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 0.04 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 48 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.01 49 1 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 53 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 64 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 66 6 -0.01 -0.01 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 67 6 -0.03 0.00 -0.04 0.01 0.00 0.01 -0.01 0.00 0.00 68 1 0.13 -0.07 0.16 -0.05 0.02 -0.03 0.02 -0.01 0.00 69 1 0.07 0.08 0.17 -0.02 -0.03 -0.04 0.00 0.01 0.02 70 1 0.17 0.03 0.09 -0.04 0.00 -0.02 0.03 -0.02 0.01 71 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.04 72 1 0.00 0.00 0.01 0.00 -0.03 0.05 0.02 0.10 -0.14 73 1 0.02 -0.01 0.02 -0.01 0.00 0.04 0.06 -0.01 -0.16 74 1 0.00 -0.03 0.00 -0.04 -0.01 0.03 0.12 0.05 -0.09 75 6 -0.03 0.00 0.07 0.03 0.01 -0.06 0.01 0.00 -0.02 76 1 0.24 -0.01 -0.21 -0.19 -0.03 0.18 -0.06 0.00 0.05 77 1 0.05 -0.11 -0.30 -0.05 0.11 0.24 -0.02 0.03 0.08 78 1 0.02 0.08 -0.31 -0.07 -0.10 0.23 -0.01 -0.03 0.08 79 6 0.07 0.00 0.07 0.04 0.01 0.03 -0.02 0.00 -0.02 80 1 -0.19 0.12 -0.32 -0.11 0.08 -0.15 0.06 -0.04 0.07 81 1 -0.38 -0.02 -0.15 -0.19 -0.04 -0.09 0.09 0.00 0.03 82 1 -0.16 -0.12 -0.34 -0.11 -0.09 -0.14 0.05 0.04 0.08 83 6 -0.03 0.02 0.00 0.02 -0.01 0.00 -0.04 0.03 0.01 84 1 0.08 -0.09 0.03 -0.05 0.06 -0.02 0.11 -0.15 0.04 85 1 0.06 -0.09 -0.07 -0.04 0.05 0.05 0.10 -0.12 -0.10 86 1 0.12 -0.04 -0.01 -0.08 0.02 0.01 0.17 -0.05 -0.04 87 6 0.01 0.01 0.01 0.06 0.10 -0.01 0.00 0.00 0.00 88 1 -0.04 -0.02 -0.03 -0.34 -0.28 0.08 0.01 0.01 0.01 89 1 -0.03 -0.03 -0.02 -0.15 -0.39 -0.15 0.01 0.00 0.00 90 1 0.01 -0.04 0.01 -0.09 -0.38 0.20 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 1403.6880 1410.5884 1420.0417 Red. masses -- 1.3783 1.2167 1.4675 Frc consts -- 1.6001 1.4264 1.7435 IR Inten -- 18.1212 19.5386 78.2806 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.03 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 6 7 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 8 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.06 -0.01 -0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.08 0.05 -0.02 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.04 0.03 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 1 0.02 0.01 0.00 0.00 0.00 0.00 0.14 0.13 -0.07 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.10 -0.02 0.04 18 1 0.07 0.01 -0.04 -0.01 -0.02 0.00 0.41 0.20 -0.17 19 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 20 1 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.36 -0.08 21 1 -0.03 -0.02 0.01 0.00 0.01 0.00 -0.08 -0.01 0.04 22 6 -0.04 -0.02 0.02 0.00 0.00 0.00 0.04 0.02 -0.02 23 1 0.13 0.11 -0.05 0.01 0.01 0.00 -0.08 -0.12 0.02 24 1 0.06 0.07 -0.01 0.01 0.01 0.00 -0.08 -0.09 -0.02 25 6 0.04 0.00 -0.02 0.00 0.00 0.00 -0.04 0.00 0.02 26 1 -0.07 0.05 0.03 0.00 0.00 0.00 0.09 -0.06 -0.01 27 1 -0.15 0.03 0.05 -0.01 0.00 0.00 0.09 -0.06 -0.03 28 6 0.00 -0.03 0.01 0.00 0.00 0.00 -0.01 0.03 0.00 29 1 -0.05 0.11 0.00 -0.01 0.01 0.00 0.08 -0.27 0.02 30 1 0.02 0.07 0.00 0.00 0.02 0.00 0.04 -0.04 -0.03 31 6 0.01 0.04 0.00 0.00 0.00 0.00 0.08 0.00 -0.03 32 1 -0.06 -0.17 0.03 0.00 -0.03 0.00 -0.32 0.10 0.14 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 34 1 -0.13 0.05 0.01 -0.02 0.00 0.00 -0.25 0.08 0.03 35 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 36 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 1 0.09 -0.01 -0.01 0.01 0.00 0.00 0.02 -0.01 0.00 38 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 39 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 1 0.13 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 6 -0.05 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 42 6 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 45 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 46 6 0.00 0.00 0.00 0.02 0.02 -0.01 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 48 1 0.03 0.01 -0.01 -0.07 -0.01 0.04 0.02 0.01 0.00 49 1 0.00 0.00 0.01 -0.11 0.08 0.13 -0.01 0.01 0.01 50 6 0.00 0.00 0.00 0.02 -0.07 -0.11 0.00 0.00 0.00 51 1 0.00 0.00 -0.01 -0.16 0.08 0.39 -0.01 0.00 0.02 52 1 0.01 -0.01 -0.01 -0.29 0.43 0.32 0.00 0.01 0.01 53 1 0.00 0.00 -0.01 0.12 0.16 0.57 0.00 0.01 0.01 54 6 0.00 0.00 0.00 -0.01 -0.02 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.01 0.00 0.01 0.06 -0.03 0.01 0.02 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 63 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 64 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 65 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 67 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 68 1 0.08 -0.04 0.05 0.00 0.00 0.00 -0.02 0.02 -0.03 69 1 0.03 0.04 0.09 0.00 0.00 0.00 -0.01 -0.01 -0.05 70 1 0.10 -0.02 0.05 0.00 0.00 0.00 -0.05 0.00 -0.02 71 6 -0.04 -0.02 0.06 0.00 0.00 0.00 0.01 0.01 -0.01 72 1 0.03 0.18 -0.24 0.00 0.00 0.00 -0.01 -0.05 0.06 73 1 0.12 -0.03 -0.28 0.00 0.00 0.00 -0.03 0.01 0.07 74 1 0.22 0.09 -0.17 0.00 0.00 0.00 -0.05 -0.03 0.04 75 6 0.02 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 76 1 -0.10 0.01 0.09 0.00 0.00 0.00 0.08 0.01 -0.07 77 1 -0.04 0.06 0.12 0.00 0.00 0.00 0.03 -0.05 -0.10 78 1 -0.03 -0.05 0.14 0.00 0.00 0.00 0.04 0.05 -0.10 79 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 80 1 0.05 -0.03 0.05 0.00 0.00 0.00 0.05 -0.03 0.08 81 1 0.04 0.00 0.01 0.00 0.00 0.00 0.10 0.02 0.04 82 1 0.03 0.03 0.05 0.00 0.00 0.00 0.05 0.04 0.07 83 6 -0.07 0.05 0.02 0.00 0.00 0.00 -0.02 0.02 0.00 84 1 0.22 -0.27 0.08 0.00 0.00 0.00 0.07 -0.09 0.02 85 1 0.19 -0.21 -0.21 0.00 0.00 0.00 0.06 -0.08 -0.06 86 1 0.32 -0.10 -0.07 0.00 0.00 0.00 0.11 -0.03 -0.02 87 6 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.03 0.00 88 1 -0.06 -0.05 0.03 0.00 0.00 0.00 -0.10 -0.08 0.02 89 1 -0.02 -0.07 -0.03 0.00 0.00 0.00 -0.02 -0.11 -0.03 90 1 -0.02 -0.07 0.04 0.00 0.00 0.00 -0.01 -0.12 0.04 181 182 183 A A A Frequencies -- 1426.2351 1428.1705 1439.1353 Red. masses -- 1.2704 1.2727 1.8620 Frc consts -- 1.5226 1.5294 2.2721 IR Inten -- 14.4282 25.3387 33.9953 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 6 7 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.11 -0.07 0.00 7 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 -0.01 -0.01 8 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 10 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.07 -0.02 -0.01 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.04 0.01 -0.01 14 6 0.01 -0.01 0.00 -0.02 0.04 0.00 -0.03 0.03 0.01 15 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 16 1 -0.05 -0.04 0.02 -0.05 -0.08 0.03 0.14 0.11 -0.06 17 6 0.02 0.00 -0.01 0.03 0.01 -0.02 -0.03 -0.04 0.02 18 1 -0.08 -0.03 0.03 -0.13 -0.07 0.06 0.13 0.12 -0.05 19 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 20 1 0.00 0.07 0.02 0.00 0.13 0.03 -0.03 -0.16 -0.07 21 1 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.08 -0.04 0.04 22 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 23 1 0.01 0.03 0.00 0.02 0.04 0.00 -0.02 0.00 0.00 24 1 0.02 0.02 0.00 0.02 0.03 0.01 -0.02 -0.02 0.01 25 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 26 1 -0.02 0.02 0.00 -0.03 0.02 0.01 -0.04 0.01 0.09 27 1 -0.02 0.01 0.00 -0.03 0.02 0.01 -0.03 -0.09 0.01 28 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.04 0.01 29 1 -0.02 0.08 0.00 -0.03 0.09 -0.01 -0.02 0.01 0.03 30 1 -0.01 0.03 0.00 -0.02 0.03 0.01 0.05 0.15 -0.02 31 6 -0.02 0.00 0.01 -0.02 0.01 0.01 0.08 0.08 -0.02 32 1 0.08 -0.05 -0.03 0.09 -0.06 -0.04 -0.11 -0.38 0.04 33 6 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.11 0.00 34 1 0.12 -0.07 -0.02 0.14 -0.05 -0.02 0.65 -0.18 -0.06 35 6 0.02 0.05 0.00 0.01 -0.01 0.00 0.02 -0.08 0.00 36 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.08 -0.01 -0.01 37 1 -0.06 0.01 0.01 -0.03 0.01 0.00 -0.21 0.08 0.02 38 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 39 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 40 1 0.01 0.01 0.00 0.00 0.01 0.00 0.05 0.07 0.01 41 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 0.00 42 6 0.00 -0.02 0.00 0.01 0.01 0.00 0.02 0.02 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.02 0.00 -0.01 0.02 0.00 -0.07 0.16 0.02 45 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 48 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.07 0.01 -0.03 49 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.07 -0.04 -0.06 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 52 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.02 53 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.03 0.05 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.01 0.00 0.00 -0.01 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 67 6 0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.13 0.08 -0.22 0.03 -0.01 0.00 0.01 0.00 -0.02 69 1 -0.09 -0.09 -0.24 0.02 0.02 -0.01 -0.01 -0.01 0.01 70 1 -0.24 -0.07 -0.13 -0.01 0.00 -0.01 0.00 -0.03 -0.01 71 6 0.03 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.04 -0.18 0.26 -0.02 -0.02 -0.01 0.00 0.01 -0.01 73 1 -0.07 0.02 0.32 -0.02 0.01 0.01 0.02 -0.01 0.02 74 1 -0.23 -0.15 0.17 0.01 -0.01 -0.01 -0.01 -0.03 0.01 75 6 0.00 0.00 0.00 -0.03 0.00 0.07 0.00 0.00 -0.01 76 1 -0.02 -0.01 0.02 0.24 -0.02 -0.21 -0.04 0.03 0.04 77 1 0.02 -0.01 0.02 0.06 -0.12 -0.29 0.00 0.01 0.03 78 1 0.01 0.01 0.01 0.03 0.09 -0.30 0.02 0.00 0.05 79 6 0.01 0.00 0.00 -0.05 0.00 -0.05 0.01 0.00 0.01 80 1 -0.05 0.03 -0.02 0.14 -0.09 0.23 -0.01 0.01 -0.02 81 1 -0.01 0.00 -0.01 0.29 0.00 0.11 -0.05 0.03 -0.02 82 1 -0.04 -0.04 -0.02 0.11 0.09 0.26 0.00 0.00 -0.05 83 6 -0.07 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.21 -0.28 0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 85 1 0.17 -0.24 -0.19 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 0.33 -0.10 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 87 6 0.00 -0.01 0.00 0.04 0.07 -0.01 -0.01 -0.01 0.00 88 1 0.02 0.01 -0.01 -0.25 -0.20 0.05 0.03 0.03 -0.01 89 1 0.00 0.02 0.01 -0.09 -0.28 -0.10 0.02 0.04 0.02 90 1 0.00 0.02 -0.01 -0.04 -0.28 0.12 0.01 0.04 -0.02 184 185 186 A A A Frequencies -- 1445.0940 1449.6509 1460.8084 Red. masses -- 1.7488 1.4667 2.4946 Frc consts -- 2.1517 1.8160 3.1365 IR Inten -- 85.9505 78.0446 98.6961 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 5 7 -0.12 0.02 0.06 -0.01 0.01 0.01 0.07 0.03 -0.01 6 7 0.03 0.01 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 7 6 0.05 0.01 -0.01 0.02 0.00 0.00 0.17 -0.04 -0.03 8 6 0.02 -0.04 0.00 0.00 -0.01 0.00 -0.04 -0.06 0.01 9 6 -0.03 0.00 0.01 -0.01 0.01 0.00 -0.07 0.06 0.01 10 1 0.10 -0.06 -0.02 0.05 -0.02 -0.01 0.25 -0.06 -0.06 11 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.06 -0.06 -0.01 12 6 0.06 0.02 -0.02 0.01 0.00 0.00 0.01 -0.03 0.00 13 1 -0.12 -0.13 0.04 0.01 0.00 0.00 0.31 0.21 -0.09 14 6 -0.02 0.06 0.00 -0.02 0.03 0.00 -0.15 0.16 0.03 15 6 0.04 -0.10 -0.03 0.00 -0.02 0.00 -0.03 -0.06 0.01 16 1 0.62 0.48 -0.25 0.06 0.03 -0.03 -0.27 -0.31 0.14 17 6 0.09 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.03 -0.01 18 1 -0.22 0.00 0.10 -0.03 -0.02 0.01 -0.08 -0.22 0.02 19 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 20 1 -0.01 -0.07 0.02 0.00 0.00 0.00 0.02 0.18 0.05 21 1 0.08 -0.03 -0.04 0.00 -0.01 0.00 0.03 0.04 -0.02 22 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 -0.06 0.00 0.02 -0.01 0.01 0.00 0.03 0.01 -0.01 24 1 -0.05 -0.05 0.05 0.00 0.00 0.01 0.01 0.02 -0.02 25 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 26 1 0.01 0.00 -0.02 0.00 0.00 0.02 -0.02 0.02 -0.05 27 1 0.02 0.01 0.00 -0.01 -0.02 0.00 0.01 0.07 0.00 28 6 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 29 1 -0.05 0.07 -0.06 -0.02 0.02 -0.01 -0.01 -0.01 -0.02 30 1 -0.10 -0.01 0.05 -0.01 0.04 0.01 -0.02 -0.06 0.01 31 6 -0.05 0.00 0.02 0.00 0.02 0.00 -0.02 -0.03 0.00 32 1 0.12 0.03 -0.05 -0.01 -0.10 0.00 0.02 0.16 -0.01 33 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 34 1 -0.13 0.04 0.01 0.07 -0.02 -0.01 -0.11 0.05 0.02 35 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.06 0.00 36 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 1 0.09 -0.03 -0.01 -0.01 0.00 0.00 0.15 -0.04 -0.02 38 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.00 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 40 1 0.02 0.00 0.00 0.00 0.00 0.00 0.06 0.04 0.00 41 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 42 6 0.01 0.01 0.00 0.00 0.00 0.00 0.06 0.04 0.00 43 8 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 44 1 0.02 -0.04 -0.01 0.00 0.01 0.00 0.03 -0.05 -0.01 45 1 0.01 -0.18 0.01 0.01 -0.02 0.00 0.04 0.11 -0.01 46 6 0.00 -0.01 0.00 0.00 0.07 0.02 -0.01 -0.01 0.00 47 6 -0.01 0.01 0.02 0.08 -0.08 -0.11 0.00 0.01 0.01 48 1 0.04 0.01 -0.02 -0.30 -0.03 0.12 0.07 0.01 -0.02 49 1 0.05 -0.03 -0.07 -0.36 0.23 0.47 0.05 -0.02 -0.06 50 6 0.01 0.00 -0.01 -0.05 -0.02 0.05 0.00 0.00 -0.01 51 1 0.00 0.00 -0.02 -0.02 -0.02 0.18 0.00 0.00 0.00 52 1 -0.07 -0.01 0.01 0.44 0.09 -0.05 -0.05 0.01 0.02 53 1 0.00 -0.04 0.04 -0.01 0.28 -0.28 0.00 -0.02 0.05 54 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 55 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 57 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.03 0.08 -0.03 0.00 -0.01 0.01 59 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 60 1 0.00 0.00 0.00 0.06 0.01 -0.02 -0.02 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.08 0.03 -0.01 0.02 0.00 0.00 63 1 0.00 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.03 0.00 64 1 -0.01 0.01 0.00 0.04 -0.03 -0.01 0.01 -0.02 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 68 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.03 0.00 -0.06 69 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 -0.02 70 1 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 -0.04 -0.03 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 72 1 0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.07 0.01 73 1 0.01 -0.01 0.03 0.01 0.00 0.01 0.12 -0.05 0.09 74 1 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.05 -0.12 0.04 75 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 76 1 -0.03 0.04 0.02 -0.01 0.02 0.01 -0.12 0.14 0.09 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.05 0.01 78 1 0.03 0.02 0.03 0.01 0.01 0.01 0.15 0.09 0.14 79 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 80 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 0.01 81 1 -0.02 0.04 -0.01 -0.01 0.01 0.00 -0.11 0.14 -0.03 82 1 0.01 0.01 -0.04 0.01 0.01 -0.01 0.06 0.06 -0.16 83 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 84 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 0.01 85 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 86 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 87 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 88 1 0.01 0.01 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 89 1 0.00 0.02 0.00 0.01 0.01 0.01 0.07 0.04 0.05 90 1 0.00 0.02 0.00 0.00 0.01 -0.01 0.06 0.03 -0.08 187 188 189 A A A Frequencies -- 1466.0818 1471.5894 1473.9206 Red. masses -- 2.8291 1.7817 1.0533 Frc consts -- 3.5828 2.2733 1.3482 IR Inten -- 223.7819 85.4697 1.9193 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.07 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 5 7 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 7 -0.04 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 7 6 0.07 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 8 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.11 -0.03 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 11 6 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.10 0.06 -0.03 -0.04 -0.03 0.01 0.02 0.01 0.00 14 6 -0.06 0.06 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 15 6 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 1 -0.03 -0.06 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 17 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.11 -0.06 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.05 0.03 -0.03 0.00 -0.03 0.00 0.00 0.00 21 1 0.04 0.00 -0.02 -0.03 -0.01 0.02 0.00 0.00 0.00 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 24 1 0.01 0.02 0.03 0.00 0.00 -0.01 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 27 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 31 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.13 -0.18 -0.06 0.00 0.04 0.00 0.00 0.00 0.00 33 6 0.05 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 34 1 0.12 -0.10 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 35 6 0.07 0.20 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 36 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 -0.36 0.09 0.04 0.07 -0.02 -0.01 0.00 0.00 0.00 38 6 -0.03 -0.08 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 39 6 0.05 0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 40 1 -0.17 -0.13 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 41 6 0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 -0.19 -0.12 0.01 0.03 0.02 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 44 1 -0.07 0.09 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 45 1 0.02 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 46 6 -0.04 -0.03 0.01 -0.11 -0.07 0.04 0.01 0.01 0.00 47 6 0.01 0.02 0.00 0.03 0.03 -0.01 0.00 0.00 0.00 48 1 0.15 0.04 -0.04 0.30 0.08 -0.10 -0.02 -0.01 0.01 49 1 0.07 -0.03 -0.06 0.17 -0.06 -0.14 -0.01 0.01 0.01 50 6 0.00 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 51 1 -0.05 0.02 0.06 0.03 -0.03 0.34 -0.01 0.01 -0.03 52 1 0.04 0.03 0.00 0.29 0.24 0.04 -0.03 -0.02 0.00 53 1 0.02 0.07 -0.01 0.01 0.12 -0.13 0.00 -0.01 0.02 54 6 0.00 0.03 0.00 -0.02 0.08 0.00 0.00 -0.01 0.00 55 6 0.02 0.01 0.00 0.06 0.04 -0.01 0.00 0.00 0.00 56 6 0.01 -0.02 0.00 0.04 -0.06 -0.01 0.00 0.00 0.00 57 6 -0.02 -0.02 0.00 -0.05 -0.07 0.01 0.00 0.01 0.00 58 1 0.00 -0.05 0.00 0.00 -0.18 -0.01 0.00 0.02 0.00 59 6 0.01 0.03 0.00 0.04 0.11 -0.01 0.00 -0.01 0.00 60 1 -0.03 -0.03 0.01 -0.10 -0.11 0.02 0.01 0.01 0.00 61 6 -0.01 0.01 0.00 -0.05 0.02 0.01 0.00 0.00 0.00 62 1 0.05 -0.01 -0.01 0.15 -0.04 -0.02 -0.01 0.00 0.00 63 1 -0.04 -0.14 0.01 -0.11 -0.43 0.03 0.01 0.03 0.00 64 1 0.06 -0.08 -0.01 0.21 -0.27 -0.03 -0.02 0.02 0.00 65 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 66 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 -0.01 -0.03 0.00 0.01 0.01 -0.02 0.03 0.01 68 1 -0.14 0.02 0.26 0.06 -0.01 -0.11 0.24 -0.04 -0.36 69 1 -0.04 -0.07 -0.01 0.01 0.02 0.04 0.06 0.08 0.25 70 1 0.10 0.23 0.11 -0.02 -0.11 -0.04 0.03 -0.44 -0.10 71 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.03 -0.03 0.00 72 1 -0.03 -0.07 0.02 0.00 -0.01 0.02 -0.02 -0.17 0.23 73 1 -0.19 0.07 -0.21 0.00 0.00 0.01 -0.33 0.12 -0.26 74 1 0.06 0.27 -0.05 -0.02 0.00 0.01 -0.04 0.44 0.02 75 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 76 1 -0.01 0.03 0.01 0.03 -0.11 -0.02 0.00 -0.04 0.00 77 1 -0.04 0.03 0.02 0.00 0.02 0.06 0.01 0.00 0.03 78 1 -0.01 -0.02 0.04 -0.07 -0.04 -0.07 -0.02 -0.01 -0.02 79 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 80 1 -0.01 0.00 0.03 0.00 0.00 0.02 -0.06 0.04 0.03 81 1 -0.05 0.11 -0.01 0.01 0.01 0.01 0.02 0.03 0.01 82 1 0.02 0.03 -0.10 0.00 0.00 0.01 -0.04 -0.04 -0.01 83 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 84 1 -0.10 0.00 -0.07 0.03 0.02 0.02 0.03 0.09 0.03 85 1 -0.08 -0.02 0.08 0.02 0.00 -0.02 -0.01 -0.09 -0.01 86 1 0.00 0.01 0.00 0.00 0.00 0.02 0.01 -0.02 0.14 87 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 89 1 0.06 0.00 0.03 -0.02 -0.01 -0.01 0.02 0.01 0.01 90 1 0.04 0.02 -0.05 -0.02 0.01 0.02 0.02 -0.01 -0.02 190 191 192 A A A Frequencies -- 1478.9878 1479.6256 1487.5739 Red. masses -- 1.0546 1.0530 1.0883 Frc consts -- 1.3591 1.3582 1.4190 IR Inten -- 70.7886 14.1701 12.3054 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 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 0.00 13 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.01 0.11 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.04 -0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.05 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.48 0.07 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.14 0.57 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 26 1 0.00 0.00 0.01 0.00 0.00 0.00 0.09 -0.11 0.28 27 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.15 -0.28 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.07 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.06 0.03 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 32 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.05 0.01 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 -0.01 0.00 0.00 35 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 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 6 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 0.01 0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 46 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 47 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.02 0.00 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 49 1 0.01 -0.01 0.05 -0.02 0.01 0.03 0.00 0.00 0.00 50 6 -0.03 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 51 1 0.55 -0.33 0.21 0.14 -0.08 0.01 0.00 0.00 -0.01 52 1 0.12 0.36 0.15 -0.01 0.06 0.04 -0.01 -0.01 0.00 53 1 -0.16 -0.53 -0.05 -0.04 -0.15 0.01 0.00 0.00 0.01 54 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 55 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 59 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 60 1 -0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.03 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 63 1 0.00 0.03 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 64 1 -0.03 0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 68 1 0.01 0.00 0.01 -0.07 0.02 0.01 0.01 0.00 -0.02 69 1 0.01 0.01 0.00 -0.04 -0.06 0.01 0.01 0.01 0.01 70 1 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.02 -0.01 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 -0.01 0.00 0.01 0.01 0.02 0.01 0.01 0.00 73 1 -0.02 0.01 -0.02 0.01 0.00 0.01 0.02 -0.01 0.01 74 1 0.01 0.02 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 75 6 0.00 -0.01 0.00 0.02 0.03 0.01 0.00 0.00 0.00 76 1 -0.03 0.10 0.02 0.11 -0.36 -0.07 0.00 -0.01 0.00 77 1 0.01 -0.03 -0.06 -0.06 0.11 0.20 0.01 0.00 0.00 78 1 0.07 0.04 0.07 -0.27 -0.17 -0.23 0.00 0.00 0.00 79 6 0.00 0.01 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 80 1 -0.03 0.02 -0.06 0.10 -0.07 0.26 0.01 -0.01 0.00 81 1 0.03 -0.10 0.00 -0.12 0.45 -0.01 -0.01 0.00 0.00 82 1 -0.04 -0.04 0.07 0.16 0.17 -0.35 0.01 0.01 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.01 0.00 -0.01 0.02 -0.02 0.01 0.00 0.00 0.00 85 1 -0.01 -0.01 0.01 0.02 0.03 -0.02 0.00 0.00 0.00 86 1 0.01 0.00 0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 87 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 88 1 -0.01 0.00 -0.05 0.01 -0.02 0.21 0.01 0.00 0.00 89 1 -0.02 0.03 0.00 0.11 -0.12 0.03 -0.01 0.00 0.00 90 1 0.01 -0.03 -0.01 -0.03 0.11 -0.01 -0.01 0.00 0.01 193 194 195 A A A Frequencies -- 1488.9286 1490.4157 1493.0960 Red. masses -- 1.1090 1.0509 1.0712 Frc consts -- 1.4485 1.3754 1.4070 IR Inten -- 1.6353 2.9733 9.0991 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 10 1 -0.01 0.01 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.01 0.00 -0.03 -0.02 0.01 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.05 -0.04 0.00 0.01 0.00 0.01 0.01 -0.01 19 6 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.22 -0.03 0.25 0.01 0.00 0.01 -0.01 -0.01 -0.01 21 1 0.30 -0.01 -0.16 0.01 0.00 -0.01 -0.01 0.00 0.01 22 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.05 0.16 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 24 1 0.01 0.01 0.15 0.00 0.00 0.00 0.01 0.01 0.03 25 6 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.12 0.16 -0.49 -0.01 0.01 -0.03 -0.01 0.01 -0.03 27 1 0.16 0.51 0.01 0.01 0.03 0.00 0.01 0.03 0.00 28 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.16 -0.04 -0.18 0.00 0.00 0.00 -0.02 -0.01 -0.02 30 1 -0.20 -0.03 0.11 0.00 0.00 0.00 -0.03 -0.01 0.01 31 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.08 -0.06 0.04 0.00 -0.01 0.00 -0.01 0.01 0.01 33 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 1 0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 35 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 36 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 1 -0.03 0.01 0.00 0.02 -0.01 0.00 0.04 -0.01 0.00 38 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 39 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 40 1 0.01 0.01 0.00 0.02 0.01 0.00 0.02 0.01 0.00 41 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.03 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 45 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 -0.01 0.00 0.00 0.02 0.00 -0.01 49 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.04 52 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.01 -0.01 53 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.03 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 0.00 0.00 0.00 60 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 63 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 67 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 68 1 -0.01 0.01 0.00 0.09 -0.04 0.04 0.02 -0.03 0.12 69 1 -0.01 -0.02 0.01 0.08 0.12 -0.08 0.05 0.09 -0.15 70 1 0.01 -0.01 0.00 -0.08 0.09 -0.01 -0.08 0.19 0.01 71 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.01 72 1 -0.01 -0.01 -0.01 0.17 0.15 0.19 -0.04 -0.05 -0.02 73 1 -0.01 0.00 0.01 0.11 -0.04 -0.13 -0.08 0.03 -0.03 74 1 0.01 -0.01 -0.01 -0.14 0.16 0.10 0.04 0.05 -0.03 75 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 -0.01 76 1 0.01 -0.01 -0.01 -0.08 -0.21 0.09 -0.03 0.03 0.02 77 1 -0.02 0.01 0.00 0.26 -0.14 0.14 0.05 -0.03 0.00 78 1 -0.02 -0.01 -0.01 0.11 0.11 -0.11 0.06 0.04 0.02 79 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.02 80 1 0.00 0.00 -0.02 0.07 -0.05 0.02 -0.21 0.13 0.29 81 1 0.01 -0.03 0.00 -0.04 0.05 -0.01 0.08 0.32 0.05 82 1 -0.01 -0.01 0.02 0.06 0.06 -0.05 -0.12 -0.11 -0.14 83 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.01 -0.01 84 1 0.02 0.00 0.01 -0.25 -0.18 -0.20 -0.06 0.03 -0.03 85 1 0.01 0.01 -0.01 -0.20 -0.10 0.19 -0.06 -0.11 0.05 86 1 -0.01 0.00 0.00 0.18 -0.04 -0.13 0.07 -0.03 0.08 87 6 0.00 0.00 0.00 0.03 -0.01 0.01 -0.02 0.01 0.03 88 1 0.01 0.00 0.01 0.11 0.11 -0.19 -0.22 -0.12 -0.34 89 1 0.00 -0.01 0.00 -0.32 0.13 -0.13 0.17 0.19 0.12 90 1 -0.01 0.01 0.01 -0.16 -0.07 0.20 0.32 -0.28 -0.27 196 197 198 A A A Frequencies -- 1493.8970 1494.6924 1495.6652 Red. masses -- 1.1123 1.0552 1.2981 Frc consts -- 1.4625 1.3889 1.7109 IR Inten -- 9.7641 7.0137 25.7237 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 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 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 19 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.30 0.00 0.37 0.03 0.00 0.03 0.06 0.00 0.07 21 1 0.44 0.01 -0.23 0.04 0.00 -0.02 0.08 0.00 -0.04 22 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.06 -0.07 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 24 1 -0.04 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 25 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.02 0.08 0.00 0.00 -0.01 -0.01 0.00 -0.01 27 1 -0.03 -0.08 0.00 0.00 0.01 0.00 0.01 0.01 0.00 28 6 -0.06 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 0.30 0.01 0.36 0.02 0.00 0.03 0.06 0.00 0.07 30 1 0.41 0.11 -0.22 0.03 0.01 -0.02 0.08 0.02 -0.04 31 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.04 -0.01 0.01 0.00 0.00 0.00 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 -0.03 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 35 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 38 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.01 41 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 45 1 0.00 -0.01 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 -0.01 0.00 47 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.01 0.05 48 1 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.18 0.06 -0.06 49 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 0.10 -0.08 -0.15 50 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.02 51 1 0.02 -0.01 -0.06 -0.02 0.01 0.06 -0.11 0.07 0.37 52 1 -0.06 -0.02 0.01 0.06 0.02 -0.01 0.35 0.13 -0.05 53 1 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.04 0.24 -0.24 54 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.04 -0.06 -0.01 55 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 0.01 56 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.04 0.00 57 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.05 0.03 -0.01 58 1 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.03 0.07 -0.02 59 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 60 1 0.03 -0.01 -0.01 -0.02 0.00 0.00 -0.13 0.02 0.02 61 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.02 -0.03 0.00 62 1 0.05 0.00 -0.01 -0.03 0.00 0.01 -0.19 -0.02 0.03 63 1 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.13 0.00 64 1 0.04 -0.04 -0.01 -0.02 0.02 0.00 -0.15 0.16 0.02 65 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 66 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 67 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.01 0.00 68 1 -0.01 0.00 0.00 0.22 -0.09 0.04 0.03 0.01 -0.11 69 1 0.00 0.00 0.00 0.19 0.28 -0.19 -0.01 -0.02 0.12 70 1 0.00 0.00 0.00 -0.20 0.17 -0.04 0.04 -0.15 -0.02 71 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 72 1 0.00 0.00 -0.01 -0.07 -0.06 -0.08 0.10 0.12 0.05 73 1 0.00 0.00 0.00 -0.05 0.01 0.05 0.12 -0.04 0.00 74 1 0.01 -0.01 0.00 0.05 -0.07 -0.03 -0.07 0.00 0.05 75 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 76 1 0.00 -0.01 0.00 -0.02 0.08 0.01 -0.02 0.13 0.01 77 1 0.00 0.00 0.01 -0.03 0.01 -0.04 0.01 -0.03 -0.11 78 1 0.00 0.00 0.00 0.02 0.00 0.06 0.08 0.05 0.07 79 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 80 1 -0.02 0.01 0.02 0.08 -0.05 -0.04 0.06 -0.04 0.05 81 1 0.01 0.01 0.01 -0.06 -0.01 -0.02 -0.05 0.08 -0.01 82 1 -0.02 -0.02 0.00 0.06 0.06 -0.03 0.05 0.05 -0.08 83 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.01 0.00 0.02 84 1 0.01 0.00 0.01 -0.12 0.22 -0.03 -0.06 -0.16 -0.07 85 1 0.01 0.01 -0.01 -0.14 -0.40 0.10 -0.03 0.13 0.04 86 1 -0.01 0.00 0.00 0.16 -0.09 0.40 0.00 0.02 -0.22 87 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 88 1 -0.02 -0.01 -0.05 0.05 0.00 0.30 -0.04 -0.04 0.10 89 1 0.00 0.03 0.00 0.09 -0.19 0.01 0.11 -0.08 0.04 90 1 0.02 -0.04 -0.02 -0.08 0.19 0.04 0.04 0.04 -0.06 199 200 201 A A A Frequencies -- 1497.0322 1497.6393 1503.7580 Red. masses -- 1.1073 1.2034 1.1106 Frc consts -- 1.4621 1.5903 1.4797 IR Inten -- 2.9818 21.1667 8.0031 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 8 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 10 1 -0.03 0.01 0.00 0.03 -0.01 -0.01 0.02 -0.01 0.00 11 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 13 1 -0.02 -0.02 0.01 0.04 0.03 -0.01 -0.02 -0.02 0.01 14 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.01 0.01 0.00 0.00 -0.02 0.00 -0.05 -0.06 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 20 1 -0.01 0.00 -0.01 0.02 0.01 0.02 -0.19 -0.01 -0.24 21 1 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.28 -0.01 0.15 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 23 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.21 0.24 0.05 24 1 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.06 0.30 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 26 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.08 0.08 -0.29 27 1 0.00 0.01 0.00 -0.01 -0.02 0.00 0.14 0.29 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.01 29 1 -0.01 0.00 -0.02 0.02 -0.01 0.02 0.27 0.01 0.33 30 1 -0.02 0.00 0.01 0.02 0.00 -0.01 0.37 0.09 -0.20 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 32 1 -0.01 0.00 0.00 -0.01 0.04 0.01 0.05 -0.04 -0.03 33 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 34 1 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.01 0.00 35 6 0.00 -0.01 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 36 6 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 37 1 0.03 -0.01 0.00 0.11 -0.03 -0.01 0.03 -0.01 0.00 38 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 39 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 40 1 0.02 0.01 0.01 0.04 0.01 0.00 -0.01 -0.02 0.00 41 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.00 0.04 0.03 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.03 0.00 0.03 -0.05 -0.01 0.01 -0.04 0.00 45 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.02 -0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 -0.01 48 1 -0.07 -0.02 0.02 0.05 0.01 -0.02 -0.01 0.00 0.00 49 1 -0.04 0.03 0.06 0.03 -0.03 -0.05 -0.01 0.01 0.02 50 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 51 1 0.04 -0.02 -0.14 -0.04 0.02 0.12 0.01 -0.01 -0.02 52 1 -0.14 -0.05 0.02 0.12 0.04 -0.02 -0.02 -0.01 0.00 53 1 -0.01 -0.09 0.09 0.01 0.08 -0.08 0.00 -0.02 0.02 54 6 -0.02 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 55 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 56 6 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 57 6 -0.02 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 58 1 0.01 -0.04 0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 59 6 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 60 1 0.05 -0.01 -0.01 -0.04 0.01 0.01 0.00 0.00 0.00 61 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 62 1 0.09 0.01 -0.01 -0.06 0.00 0.01 0.00 0.00 0.00 63 1 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.00 0.00 64 1 0.07 -0.07 -0.01 -0.05 0.05 0.01 0.00 0.00 0.00 65 6 0.01 0.00 0.01 0.04 -0.03 -0.01 0.00 0.00 0.00 66 6 -0.02 0.00 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 68 1 0.02 -0.01 -0.01 -0.24 0.05 0.27 -0.01 0.00 0.01 69 1 0.02 0.03 -0.01 -0.12 -0.14 -0.19 -0.01 -0.01 0.00 70 1 -0.02 0.00 -0.01 0.03 0.31 0.10 0.01 0.00 0.00 71 6 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 72 1 0.10 0.08 0.15 -0.08 -0.20 0.17 0.00 0.00 0.01 73 1 0.04 -0.01 -0.08 -0.27 0.10 -0.18 -0.01 0.00 -0.01 74 1 -0.09 0.13 0.06 0.02 0.30 -0.02 0.00 0.01 0.00 75 6 0.00 -0.02 0.01 0.01 0.01 0.01 0.00 0.00 0.00 76 1 0.00 0.20 -0.02 0.08 -0.15 -0.05 -0.01 0.02 0.00 77 1 -0.09 0.02 -0.14 -0.08 0.08 0.10 0.01 -0.01 -0.01 78 1 0.04 0.01 0.10 -0.15 -0.10 -0.11 0.02 0.01 0.01 79 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 80 1 -0.03 0.02 -0.01 -0.12 0.07 -0.13 0.01 -0.01 0.00 81 1 0.02 -0.03 0.01 0.10 -0.21 0.02 -0.01 0.01 0.00 82 1 -0.03 -0.03 0.04 -0.12 -0.12 0.18 0.01 0.01 -0.01 83 6 0.02 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 84 1 -0.23 -0.29 -0.21 -0.02 -0.08 -0.02 0.02 0.01 0.01 85 1 -0.16 0.07 0.17 -0.01 0.00 0.01 0.02 0.01 -0.01 86 1 0.14 -0.01 -0.31 0.05 0.00 -0.06 -0.01 0.00 0.01 87 6 -0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 88 1 -0.09 -0.11 0.31 0.06 0.02 0.11 0.01 0.01 0.00 89 1 0.34 -0.21 0.13 0.00 -0.05 -0.01 -0.02 0.00 -0.01 90 1 0.12 0.15 -0.17 -0.06 0.10 0.04 -0.02 0.01 0.02 202 203 204 A A A Frequencies -- 1507.8743 1511.4648 1513.7829 Red. masses -- 1.1230 1.1027 2.1650 Frc consts -- 1.5044 1.4843 2.9230 IR Inten -- 36.9676 6.7254 65.2811 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 5 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 6 7 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 7 6 -0.03 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 9 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.00 10 1 -0.01 -0.01 0.00 -0.04 0.02 0.01 -0.04 0.04 0.01 11 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 12 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 13 1 -0.05 -0.04 0.01 0.02 0.03 -0.01 0.05 0.07 -0.02 14 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.03 0.02 -0.01 15 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 1 -0.02 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.02 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.01 0.02 21 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 22 6 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 0.00 0.00 0.00 0.02 -0.02 0.00 24 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 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 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 27 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.03 -0.01 -0.03 0.00 0.00 0.00 -0.04 -0.01 -0.04 30 1 -0.04 -0.01 0.02 0.00 0.00 0.00 -0.04 0.00 0.02 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 32 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 -0.09 0.00 33 6 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.04 0.00 34 1 0.03 0.00 0.00 0.03 0.00 0.00 0.14 -0.01 -0.01 35 6 0.02 -0.02 0.00 0.03 -0.01 0.00 0.15 -0.02 -0.01 36 6 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.12 -0.05 0.01 37 1 0.06 -0.03 -0.01 0.07 -0.04 -0.01 0.28 -0.19 -0.04 38 6 0.00 0.02 0.00 0.00 0.03 0.00 -0.02 0.14 0.02 39 6 0.01 -0.01 0.00 0.02 0.00 0.00 0.09 -0.01 -0.01 40 1 -0.02 -0.03 0.00 -0.01 -0.03 -0.01 -0.14 -0.25 -0.01 41 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.07 -0.05 0.00 42 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.07 0.03 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 -0.06 -0.01 0.02 -0.10 -0.01 0.10 -0.49 -0.06 45 1 0.00 -0.03 0.00 -0.01 0.05 0.00 -0.02 0.12 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 49 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 52 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 53 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 54 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 55 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 59 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 63 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 64 1 0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 65 6 0.01 -0.02 -0.01 0.01 0.01 -0.03 0.01 0.02 0.02 66 6 -0.02 -0.04 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 67 6 0.01 0.00 -0.01 0.02 0.02 -0.01 -0.01 0.00 0.01 68 1 -0.18 0.05 0.15 -0.25 0.10 0.00 0.16 -0.06 -0.06 69 1 -0.12 -0.15 -0.05 -0.19 -0.28 0.12 0.11 0.16 -0.02 70 1 0.07 0.12 0.07 0.19 -0.09 0.06 -0.09 -0.03 -0.05 71 6 0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 72 1 0.02 -0.05 0.17 0.19 0.22 0.15 -0.13 -0.14 -0.11 73 1 -0.11 0.04 -0.15 0.21 -0.08 -0.05 -0.11 0.04 0.08 74 1 -0.05 0.22 0.03 -0.15 0.05 0.11 0.10 -0.08 -0.07 75 6 -0.02 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 76 1 -0.13 0.28 0.10 0.06 0.02 -0.05 0.04 0.05 -0.04 77 1 0.17 -0.17 -0.20 -0.11 0.07 -0.04 -0.12 0.08 -0.02 78 1 0.30 0.21 0.18 -0.08 -0.07 -0.01 -0.08 -0.07 0.05 79 6 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 80 1 0.11 -0.07 0.13 0.16 -0.10 -0.13 0.09 -0.06 -0.03 81 1 -0.09 0.22 -0.02 -0.08 -0.13 -0.04 -0.06 0.00 -0.02 82 1 0.11 0.11 -0.20 0.11 0.10 0.05 0.07 0.07 -0.05 83 6 -0.02 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 84 1 0.18 0.11 0.14 -0.08 0.20 -0.01 0.04 -0.11 0.00 85 1 0.14 0.05 -0.14 -0.09 -0.31 0.06 0.04 0.21 -0.03 86 1 -0.11 0.03 0.09 0.12 -0.08 0.33 -0.06 0.04 -0.20 87 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 88 1 0.06 0.03 0.12 -0.10 -0.06 -0.13 0.01 0.02 -0.10 89 1 -0.06 -0.10 -0.05 0.09 0.08 0.06 -0.06 0.07 -0.02 90 1 -0.11 0.08 0.10 0.14 -0.12 -0.12 0.00 -0.07 0.02 205 206 207 A A A Frequencies -- 1515.1050 1516.2336 1524.7160 Red. masses -- 1.1714 2.4118 1.0914 Frc consts -- 1.5842 3.2669 1.4948 IR Inten -- 12.5371 6.5090 8.0001 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 4 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.02 0.01 -0.01 0.09 0.03 -0.03 -0.01 0.00 0.00 6 7 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.00 0.03 0.07 -0.01 0.00 -0.01 0.00 8 6 0.02 0.00 -0.01 0.09 -0.03 -0.02 -0.02 0.01 0.00 9 6 -0.02 -0.01 0.01 -0.09 -0.04 0.02 0.00 0.01 0.00 10 1 0.06 -0.05 -0.01 0.24 -0.20 -0.05 0.00 0.01 0.00 11 6 -0.01 0.04 0.00 -0.03 0.16 0.00 0.01 -0.02 0.00 12 6 0.03 0.00 -0.01 0.12 -0.01 -0.03 -0.02 0.00 0.00 13 1 -0.06 -0.08 0.02 -0.18 -0.29 0.07 0.03 0.04 -0.01 14 6 -0.03 -0.03 0.01 -0.13 -0.09 0.04 0.02 0.01 0.00 15 6 -0.01 0.01 0.01 -0.04 0.03 0.02 0.00 0.00 0.00 16 1 -0.04 -0.01 0.01 -0.13 -0.05 0.05 0.01 0.00 0.00 17 6 -0.01 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 0.03 -0.02 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.04 -0.02 0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 27 1 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.04 -0.02 -0.05 0.00 0.00 0.00 30 1 0.00 -0.01 0.00 -0.05 -0.01 0.03 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 32 1 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 33 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 34 1 -0.02 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 0.00 35 6 -0.03 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 36 6 0.02 0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 37 1 -0.03 0.03 0.00 0.08 -0.06 -0.01 0.02 -0.01 0.00 38 6 0.01 -0.02 0.00 -0.01 0.05 0.01 0.00 0.01 0.00 39 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 40 1 0.05 0.06 0.01 -0.05 -0.08 -0.01 0.03 0.03 0.00 41 6 0.00 0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 42 6 0.03 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.08 0.01 0.03 -0.17 -0.02 0.01 -0.01 0.00 45 1 0.03 -0.14 0.00 0.11 -0.53 0.01 -0.01 0.07 0.00 46 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 48 1 -0.01 0.00 0.00 0.05 0.02 -0.01 -0.01 0.00 0.00 49 1 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.01 52 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 53 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.01 -0.01 0.00 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 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 58 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.00 0.00 -0.03 0.00 0.01 0.01 0.00 0.00 61 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 0.01 0.00 0.00 -0.05 0.00 0.01 0.02 0.00 0.00 63 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 64 1 0.01 -0.01 0.00 -0.03 0.03 0.01 0.01 0.00 0.00 65 6 0.01 0.00 0.01 0.00 0.02 -0.01 0.02 0.04 0.00 66 6 0.00 -0.01 0.03 -0.01 0.02 -0.01 0.03 -0.03 -0.01 67 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 68 1 0.01 -0.01 0.01 -0.04 0.02 -0.05 -0.17 0.08 -0.08 69 1 0.01 0.03 -0.04 -0.04 -0.06 0.08 -0.13 -0.21 0.16 70 1 -0.03 0.03 0.00 0.06 -0.08 0.00 0.17 -0.15 0.04 71 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 72 1 -0.14 -0.20 0.00 0.08 0.13 -0.04 -0.11 -0.08 -0.17 73 1 -0.21 0.07 0.03 0.14 -0.05 0.03 -0.07 0.02 0.11 74 1 0.07 0.04 -0.06 -0.03 -0.07 0.02 0.12 -0.12 -0.08 75 6 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 76 1 0.10 0.23 -0.11 0.01 -0.10 0.00 0.04 0.19 -0.05 77 1 -0.30 0.17 -0.16 0.03 -0.01 0.05 -0.12 0.04 -0.15 78 1 -0.13 -0.14 0.15 -0.03 -0.01 -0.07 -0.01 -0.03 0.13 79 6 -0.03 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 80 1 0.31 -0.20 -0.11 -0.18 0.12 0.06 -0.22 0.14 0.23 81 1 -0.19 -0.02 -0.08 0.12 0.00 0.05 0.13 0.22 0.07 82 1 0.24 0.24 -0.11 -0.14 -0.14 0.08 -0.16 -0.14 -0.09 83 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 84 1 -0.09 -0.13 -0.09 -0.03 0.06 0.00 -0.21 -0.05 -0.14 85 1 -0.08 0.01 0.07 -0.02 -0.07 0.02 -0.18 -0.16 0.16 86 1 0.08 -0.01 -0.12 0.03 -0.02 0.08 0.19 -0.06 0.01 87 6 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 88 1 -0.01 0.03 -0.25 0.05 0.02 0.06 0.15 0.11 0.03 89 1 -0.14 0.17 -0.04 -0.05 -0.02 -0.03 -0.21 -0.03 -0.11 90 1 0.01 -0.16 0.03 -0.08 0.08 0.07 -0.18 0.06 0.19 208 209 210 A A A Frequencies -- 1531.4243 1538.5180 1554.9011 Red. masses -- 2.0477 1.0667 3.2471 Frc consts -- 2.8295 1.4877 4.6254 IR Inten -- 126.6786 23.4657 1191.5990 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 6 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 8 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 10 1 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 12 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 13 1 0.01 0.01 0.00 -0.01 -0.02 0.00 0.02 0.01 0.00 14 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.05 0.01 17 6 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 0.00 -0.02 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.00 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.03 21 1 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.02 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 32 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 33 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 34 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 38 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 39 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 40 1 0.01 0.01 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 41 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 42 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 43 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.05 44 1 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 -0.04 0.00 45 1 -0.01 0.03 0.00 0.00 -0.03 0.00 0.01 -0.02 0.00 46 6 -0.08 0.03 0.04 0.01 0.00 0.00 0.25 0.08 -0.10 47 6 0.09 -0.02 -0.08 -0.01 0.00 0.01 -0.12 -0.01 0.12 48 1 0.19 0.14 -0.05 -0.02 -0.01 0.00 -0.49 -0.18 0.10 49 1 -0.11 0.13 0.20 0.00 -0.01 -0.01 -0.04 -0.09 -0.12 50 6 0.00 0.02 0.03 0.00 0.00 0.00 0.01 0.00 -0.02 51 1 0.04 -0.03 -0.27 0.00 0.00 0.01 -0.06 0.05 0.15 52 1 -0.21 -0.09 0.03 0.01 0.00 0.00 0.15 -0.03 -0.08 53 1 -0.01 -0.07 0.19 0.00 0.00 -0.01 0.01 0.04 -0.19 54 6 -0.03 -0.11 0.00 0.00 0.00 0.00 -0.17 -0.09 0.05 55 6 -0.04 0.08 0.00 0.00 0.00 0.00 0.04 0.10 -0.02 56 6 0.11 0.01 -0.02 0.00 0.00 0.00 0.04 -0.04 0.00 57 6 0.13 0.03 -0.02 0.00 0.00 0.00 0.07 -0.04 -0.01 58 1 -0.15 -0.25 0.06 0.01 0.01 0.00 -0.11 -0.40 0.07 59 6 -0.03 0.10 0.00 0.00 0.00 0.00 0.05 0.10 -0.01 60 1 -0.42 -0.11 0.08 0.02 0.00 0.00 -0.14 -0.10 0.03 61 6 -0.02 -0.09 0.01 0.00 0.00 0.00 -0.08 0.01 0.02 62 1 -0.43 -0.10 0.08 0.02 0.00 0.00 -0.14 -0.10 0.03 63 1 -0.15 -0.23 0.03 0.01 0.01 0.00 -0.07 -0.30 0.02 64 1 -0.19 0.07 0.03 0.01 -0.01 0.00 0.08 -0.19 -0.01 65 6 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 68 1 -0.03 0.01 0.00 -0.13 0.05 -0.04 0.02 -0.01 -0.01 69 1 -0.02 -0.03 0.01 -0.10 -0.16 0.13 0.01 0.02 0.02 70 1 0.02 -0.01 0.01 0.14 -0.10 0.03 0.00 -0.01 0.00 71 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 72 1 -0.03 -0.04 -0.02 -0.23 -0.24 -0.21 0.01 0.02 -0.01 73 1 -0.04 0.01 0.01 -0.22 0.07 0.12 0.02 -0.01 0.00 74 1 0.02 -0.01 -0.02 0.19 -0.12 -0.14 0.00 -0.01 0.00 75 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.15 -0.21 0.15 0.01 0.00 -0.01 77 1 0.02 -0.01 -0.01 0.36 -0.20 0.16 -0.03 0.02 0.01 78 1 0.01 0.01 -0.01 0.19 0.18 -0.12 -0.02 -0.02 0.01 79 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 80 1 0.02 -0.01 0.00 0.14 -0.09 -0.14 -0.02 0.01 -0.01 81 1 -0.01 0.00 0.00 -0.10 -0.11 -0.05 0.01 -0.01 0.00 82 1 0.02 0.02 -0.01 0.12 0.10 0.02 -0.02 -0.01 0.01 83 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 84 1 -0.03 -0.01 -0.02 -0.12 -0.06 -0.09 0.00 0.00 0.00 85 1 -0.02 -0.02 0.02 -0.11 -0.06 0.10 0.00 0.01 0.00 86 1 0.02 -0.01 0.00 0.11 -0.03 -0.04 0.00 0.00 0.00 87 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 0.00 0.00 -0.09 -0.08 0.04 0.00 0.00 0.00 89 1 0.01 0.00 0.00 0.15 -0.03 0.07 -0.01 0.00 0.00 90 1 0.01 0.00 -0.01 0.10 0.01 -0.11 -0.01 0.00 0.01 211 212 213 A A A Frequencies -- 1604.1259 1613.4133 1635.4231 Red. masses -- 6.3583 6.4622 5.0495 Frc consts -- 9.6398 9.9111 7.9571 IR Inten -- 605.5756 370.8630 13.1716 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.05 0.04 -0.02 0.00 0.00 0.00 4 8 -0.08 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 5 7 -0.03 -0.01 0.01 0.11 0.07 -0.03 0.00 0.00 0.00 6 7 -0.11 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.05 0.00 -0.01 -0.28 0.03 0.00 0.00 0.00 8 6 0.02 -0.04 0.00 -0.15 0.21 0.02 0.00 0.00 0.00 9 6 -0.04 0.03 0.01 0.28 -0.18 -0.06 0.00 0.00 0.00 10 1 0.07 -0.02 -0.02 -0.48 0.14 0.11 0.00 0.00 0.00 11 6 0.02 -0.04 0.00 -0.11 0.25 0.01 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.05 -0.12 -0.01 0.00 0.00 0.00 13 1 -0.02 0.01 0.00 0.09 -0.10 -0.01 0.00 0.00 0.00 14 6 0.01 -0.03 0.00 -0.09 0.19 0.01 0.00 0.00 0.00 15 6 0.04 0.03 -0.01 -0.16 -0.14 0.05 0.00 0.00 0.00 16 1 -0.05 -0.06 0.00 0.20 0.20 -0.02 0.00 0.00 0.00 17 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.01 0.04 0.01 -0.04 -0.14 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 1 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 32 1 0.07 -0.15 -0.03 0.02 0.01 -0.01 0.01 0.00 0.00 33 6 0.17 -0.07 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 34 1 -0.19 0.10 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 35 6 0.01 0.21 0.01 0.01 0.04 0.00 0.00 0.00 0.00 36 6 0.02 -0.14 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 37 1 -0.08 -0.13 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 38 6 0.00 0.29 0.03 0.00 0.05 0.00 0.00 0.00 0.00 39 6 -0.20 -0.27 -0.01 -0.04 -0.05 0.00 0.01 0.01 0.00 40 1 0.43 0.32 0.00 0.08 0.06 0.00 -0.01 -0.01 0.00 41 6 0.07 0.25 0.02 0.02 0.04 0.00 0.00 0.00 0.00 42 6 0.14 -0.24 -0.04 0.02 -0.04 -0.01 0.00 0.00 0.00 43 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 0.12 -0.29 -0.04 0.02 -0.05 -0.01 0.00 0.00 0.00 45 1 0.00 0.05 0.00 -0.02 -0.30 0.02 0.00 0.00 0.00 46 6 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.06 -0.01 -0.03 47 6 0.02 0.00 -0.01 0.02 0.00 -0.02 -0.03 0.01 0.02 48 1 0.02 0.02 -0.01 0.05 0.01 -0.01 -0.21 -0.11 0.05 49 1 0.00 0.01 0.01 0.00 0.01 0.01 0.02 -0.03 -0.05 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 52 1 -0.01 0.00 0.00 -0.01 0.00 0.01 0.03 0.01 0.00 53 1 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.00 -0.03 54 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.17 0.20 0.04 55 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.23 0.01 56 6 0.01 0.00 0.00 0.01 0.01 0.00 0.17 -0.06 -0.04 57 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.14 0.13 0.02 58 1 0.01 0.02 -0.01 0.01 0.01 0.00 0.19 0.29 -0.06 59 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.09 0.19 0.01 60 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.21 -0.16 0.04 61 6 0.01 0.00 0.00 0.01 0.00 0.00 0.23 -0.27 -0.03 62 1 0.01 0.01 0.00 0.02 0.01 0.00 0.07 0.21 -0.02 63 1 0.00 0.01 0.00 0.00 0.03 0.00 -0.20 -0.12 0.04 64 1 -0.01 0.02 0.00 0.00 0.02 0.00 -0.36 0.37 0.05 65 6 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.01 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 67 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.03 -0.02 0.05 0.00 0.00 0.01 0.00 0.00 0.00 69 1 0.02 0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 70 1 0.00 0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.02 0.03 0.03 0.00 0.00 0.01 0.00 0.00 0.00 73 1 0.02 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 74 1 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 77 1 0.01 0.00 0.00 -0.04 0.02 -0.02 0.00 0.00 0.00 78 1 0.00 0.00 -0.01 -0.01 -0.02 0.06 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 80 1 0.01 0.00 0.00 -0.03 0.02 0.02 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 82 1 0.01 0.00 0.01 -0.03 -0.02 -0.05 0.00 0.00 0.00 83 6 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 0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 1661.4110 1669.2174 1672.3889 Red. masses -- 5.5084 5.8100 5.6882 Frc consts -- 8.9583 9.5379 9.3734 IR Inten -- 143.0659 283.6807 300.6406 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 5 7 0.04 0.03 -0.01 0.05 0.02 -0.02 -0.05 -0.02 0.02 6 7 -0.01 0.00 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 7 6 -0.05 0.00 0.01 0.07 0.11 -0.03 -0.01 -0.05 0.00 8 6 0.08 0.01 -0.02 -0.22 -0.08 0.06 0.05 0.03 -0.01 9 6 -0.09 0.02 0.02 0.22 0.02 -0.06 -0.05 -0.02 0.01 10 1 0.12 -0.08 -0.02 -0.29 0.25 0.06 0.06 -0.07 -0.01 11 6 0.04 0.02 -0.01 -0.12 -0.22 0.04 0.03 0.09 -0.01 12 6 -0.07 -0.05 0.02 0.24 0.27 -0.08 -0.07 -0.09 0.02 13 1 0.09 0.08 -0.03 -0.40 -0.24 0.12 0.13 0.06 -0.04 14 6 0.08 0.03 -0.03 -0.15 -0.12 0.04 0.02 0.04 -0.01 15 6 -0.08 -0.05 0.03 -0.03 0.01 0.02 0.06 0.02 -0.02 16 1 0.12 0.14 -0.02 -0.06 0.00 0.01 -0.04 -0.08 0.00 17 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.00 -0.01 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 32 1 0.01 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.02 0.00 33 6 0.01 0.00 0.00 0.04 -0.01 0.00 0.02 -0.03 0.00 34 1 -0.01 0.01 0.00 -0.07 0.04 0.00 -0.10 0.02 0.00 35 6 -0.01 0.00 0.00 -0.07 0.00 0.01 -0.19 0.04 0.02 36 6 0.01 0.00 0.00 0.09 -0.04 -0.01 0.32 -0.15 -0.04 37 1 -0.02 0.01 0.00 -0.13 0.03 0.01 -0.46 0.06 0.04 38 6 -0.01 0.00 0.00 -0.06 0.03 0.01 -0.19 0.15 0.03 39 6 0.01 0.01 0.00 0.08 0.04 0.00 0.24 0.09 -0.01 40 1 -0.02 -0.02 0.00 -0.08 -0.12 -0.01 -0.23 -0.38 -0.02 41 6 -0.01 0.00 0.00 -0.08 -0.02 0.01 -0.26 -0.03 0.02 42 6 0.01 0.00 0.00 0.04 0.00 -0.01 0.13 -0.04 -0.02 43 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 -0.01 0.00 -0.05 -0.07 0.00 -0.15 -0.26 -0.01 45 1 0.06 -0.01 -0.01 -0.23 0.19 0.05 0.07 -0.08 -0.01 46 6 -0.02 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 47 6 0.04 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 48 1 -0.01 0.03 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 49 1 -0.02 0.03 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 50 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 54 6 -0.12 -0.09 0.03 -0.03 -0.03 0.01 0.02 0.01 0.00 55 6 0.15 0.20 -0.04 0.04 0.05 -0.01 -0.01 -0.02 0.00 56 6 0.25 0.14 -0.05 0.07 0.03 -0.01 -0.03 -0.01 0.00 57 6 -0.26 -0.12 0.05 -0.06 -0.03 0.01 0.02 0.01 0.00 58 1 0.01 -0.32 0.03 0.00 -0.08 0.01 0.00 0.03 -0.01 59 6 -0.16 -0.22 0.03 -0.04 -0.06 0.01 0.02 0.02 0.00 60 1 -0.37 0.01 0.07 -0.09 0.00 0.02 0.04 0.00 -0.01 61 6 0.13 0.06 -0.02 0.03 0.02 -0.01 -0.01 0.00 0.00 62 1 0.35 0.01 -0.05 0.08 0.00 -0.01 -0.03 0.00 0.00 63 1 -0.01 0.34 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 64 1 0.08 0.15 -0.02 0.02 0.04 0.00 0.00 -0.02 0.00 65 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.01 0.00 66 6 -0.01 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 69 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.02 -0.03 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.03 73 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 77 1 0.01 -0.01 -0.01 -0.02 0.01 0.03 0.00 0.00 -0.01 78 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.01 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.00 0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 83 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 84 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.01 85 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 86 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 87 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 217 218 219 A A A Frequencies -- 1680.8449 1689.6435 3034.0589 Red. masses -- 6.1650 6.4376 1.0365 Frc consts -- 10.2621 10.8285 5.6215 IR Inten -- 906.5896 485.7280 32.8985 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 4 8 -0.03 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 5 7 -0.20 -0.10 0.07 0.17 0.08 -0.06 0.00 0.00 0.00 6 7 -0.21 0.02 0.01 -0.26 0.03 0.01 0.00 0.00 0.00 7 6 0.10 -0.07 -0.02 -0.10 0.04 0.02 0.00 0.00 0.00 8 6 -0.05 0.04 0.01 0.06 -0.02 -0.01 0.00 0.00 0.00 9 6 0.07 -0.06 -0.01 -0.07 0.04 0.01 0.00 0.00 0.00 10 1 -0.07 0.00 0.02 0.07 -0.02 -0.02 0.00 0.00 0.00 11 6 -0.02 0.13 0.00 0.02 -0.08 0.00 0.00 0.00 0.00 12 6 0.01 -0.08 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 13 1 0.08 -0.03 -0.02 -0.03 0.04 0.00 0.00 0.00 0.00 14 6 -0.13 0.01 0.04 0.12 0.01 -0.03 0.00 0.00 0.00 15 6 0.29 0.16 -0.11 -0.24 -0.14 0.09 0.00 0.00 0.00 16 1 -0.31 -0.42 0.04 0.26 0.35 -0.04 0.00 0.00 0.00 17 6 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.13 0.00 -0.04 -0.10 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.05 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 21 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 1 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 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.01 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 30 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 31 6 0.02 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 32 1 0.05 -0.16 -0.02 0.09 -0.15 -0.05 0.00 0.00 0.00 33 6 0.30 -0.04 -0.02 0.37 -0.06 -0.02 0.00 0.00 0.00 34 1 -0.29 0.24 0.01 -0.36 0.29 0.01 0.00 0.00 0.00 35 6 -0.07 -0.05 0.00 -0.13 -0.04 0.01 0.00 0.00 0.00 36 6 -0.08 0.09 0.01 -0.02 0.07 0.01 0.00 0.00 0.00 37 1 0.13 0.03 -0.01 0.06 0.05 0.00 0.00 0.00 0.00 38 6 0.06 -0.13 -0.02 0.03 -0.11 -0.01 0.00 0.00 0.00 39 6 0.01 0.05 0.01 0.05 0.07 0.00 0.00 0.00 0.00 40 1 -0.02 0.03 0.01 -0.06 -0.03 0.00 0.01 -0.01 0.00 41 6 0.00 -0.04 -0.01 -0.05 -0.05 0.00 0.00 0.00 0.00 42 6 0.05 0.09 0.00 0.10 0.09 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 0.14 0.01 -0.01 0.10 0.01 0.00 0.00 0.00 45 1 0.03 -0.13 0.00 0.00 0.08 0.00 0.00 0.00 0.00 46 6 0.01 0.01 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 48 1 -0.02 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 0.00 49 1 -0.01 0.00 0.01 0.01 0.01 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 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 54 6 -0.03 -0.03 0.01 0.05 0.04 -0.01 0.00 0.00 0.00 55 6 0.03 0.04 -0.01 -0.04 -0.05 0.01 0.00 0.00 0.00 56 6 0.05 0.02 -0.01 -0.06 -0.03 0.01 0.00 0.00 0.00 57 6 -0.04 -0.02 0.01 0.05 0.03 -0.01 0.00 0.00 0.00 58 1 0.00 -0.07 0.01 0.00 0.08 -0.01 0.00 0.00 0.00 59 6 -0.03 -0.04 0.01 0.03 0.04 -0.01 0.00 0.00 0.00 60 1 -0.07 0.00 0.01 0.09 0.01 -0.02 0.00 0.00 0.00 61 6 0.02 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 62 1 0.05 0.00 -0.01 -0.06 0.00 0.01 0.00 0.00 0.00 63 1 0.00 0.05 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 64 1 0.02 0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 65 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 66 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 68 1 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.06 -0.16 -0.01 69 1 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.07 0.06 0.02 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.05 -0.15 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 72 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.07 0.06 0.02 73 1 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.07 -0.21 -0.03 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.01 0.17 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.03 77 1 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 0.00 78 1 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 0.03 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.01 0.01 0.00 0.02 -0.01 0.01 -0.01 -0.01 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 82 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.02 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.01 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 -0.14 0.46 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 0.00 -0.40 86 1 0.01 0.00 0.00 0.02 -0.01 0.00 0.18 0.43 0.04 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.04 -0.04 -0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.06 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.05 220 221 222 A A A Frequencies -- 3035.2437 3035.3846 3035.9765 Red. masses -- 1.0362 1.0802 1.0402 Frc consts -- 5.6247 5.8638 5.6489 IR Inten -- 28.3369 21.5106 64.7516 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.00 0.05 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.25 0.00 -0.59 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.08 0.00 0.18 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.02 0.02 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 0.01 0.02 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.07 0.00 -0.15 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.27 -0.02 0.65 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 0.01 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 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 6 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 6 0.00 0.00 0.00 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.01 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 0.00 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.03 68 1 0.03 0.08 0.01 0.00 0.00 0.00 -0.14 -0.42 -0.03 69 1 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.17 0.14 0.04 70 1 -0.04 -0.02 0.07 0.00 0.00 0.00 0.22 0.12 -0.39 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 72 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.16 -0.12 -0.04 73 1 -0.02 -0.06 -0.01 0.00 0.00 0.00 0.15 0.45 0.05 74 1 0.04 0.00 0.05 0.00 0.00 0.00 -0.32 -0.03 -0.37 75 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.14 0.01 0.13 0.00 0.00 0.00 0.04 0.00 0.04 77 1 -0.04 -0.07 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 78 1 -0.10 0.13 0.01 0.00 0.00 0.00 -0.03 0.04 0.00 79 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.03 -0.07 0.01 0.00 0.00 0.00 0.01 0.02 0.00 81 1 0.06 0.01 -0.13 0.00 0.00 0.00 -0.02 0.00 0.03 82 1 -0.09 0.10 0.02 0.00 0.00 0.00 0.03 -0.03 -0.01 83 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.04 0.02 -0.08 0.00 0.00 0.00 -0.01 -0.01 0.02 85 1 0.06 0.00 0.07 0.00 0.00 0.00 -0.02 0.00 -0.02 86 1 -0.03 -0.07 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 87 6 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 88 1 0.32 -0.35 -0.06 0.00 0.00 0.00 0.06 -0.06 -0.01 89 1 -0.21 -0.04 0.49 0.00 0.00 0.00 -0.04 -0.01 0.09 90 1 -0.41 -0.05 -0.40 0.00 0.00 0.00 -0.07 -0.01 -0.07 223 224 225 A A A Frequencies -- 3039.2436 3041.4564 3042.7075 Red. masses -- 1.0400 1.0402 1.0700 Frc consts -- 5.6602 5.6694 5.8364 IR Inten -- 95.8790 48.4154 32.3593 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 0.00 -0.24 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.06 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.19 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 0.17 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.04 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.14 0.05 27 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.20 0.04 -0.55 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.03 -0.16 30 1 0.00 0.00 0.00 0.00 0.00 0.01 0.26 -0.01 0.56 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 -0.18 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 -0.01 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 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 6 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 0.01 -0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.14 0.41 0.03 0.00 -0.01 0.00 69 1 0.00 0.00 0.00 0.17 -0.13 -0.03 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.21 -0.12 0.38 0.00 0.00 -0.01 71 6 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 72 1 -0.03 0.02 0.01 0.13 -0.10 -0.03 0.00 0.00 0.00 73 1 -0.03 -0.08 -0.01 0.12 0.36 0.04 0.00 0.00 0.00 74 1 0.06 0.01 0.06 -0.25 -0.02 -0.29 0.00 0.00 0.00 75 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.39 0.03 0.38 -0.02 0.00 -0.02 0.01 0.00 0.01 77 1 -0.12 -0.19 0.03 0.01 0.02 0.00 0.00 0.00 0.00 78 1 -0.28 0.36 0.03 0.02 -0.03 0.00 -0.01 0.01 0.00 79 6 -0.01 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 80 1 0.11 0.19 -0.02 0.04 0.07 -0.01 0.00 -0.01 0.00 81 1 -0.20 -0.03 0.40 -0.07 -0.01 0.13 0.01 0.00 -0.01 82 1 0.26 -0.31 -0.05 0.09 -0.11 -0.02 -0.01 0.01 0.00 83 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 84 1 0.02 0.01 -0.03 -0.12 -0.06 0.21 0.00 0.00 0.00 85 1 0.02 0.00 0.03 -0.16 0.00 -0.19 0.00 0.00 0.00 86 1 -0.01 -0.03 0.00 0.08 0.19 0.02 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.03 0.03 0.01 0.03 -0.04 -0.01 0.00 0.00 0.00 89 1 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 90 1 0.04 0.00 0.04 -0.05 -0.01 -0.04 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3043.5278 3044.6058 3047.7269 Red. masses -- 1.0699 1.0404 1.0636 Frc consts -- 5.8389 5.6821 5.8209 IR Inten -- 33.5626 88.4958 58.6898 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.10 0.00 0.24 0.00 0.00 0.00 -0.06 0.00 -0.15 19 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.06 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.16 0.00 -0.34 0.00 0.00 0.00 -0.05 0.00 -0.10 22 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.05 23 1 0.18 0.01 0.53 0.00 0.00 -0.01 0.21 0.01 0.60 24 1 -0.11 0.11 -0.03 0.00 0.00 0.00 -0.23 0.25 -0.05 25 6 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.03 -0.03 26 1 0.09 0.15 0.04 0.00 -0.01 0.00 -0.15 -0.28 -0.08 27 1 -0.17 0.03 -0.46 0.01 0.00 0.02 0.17 -0.03 0.45 28 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 29 1 -0.13 -0.03 0.13 0.00 0.00 0.00 0.12 0.03 -0.12 30 1 -0.12 0.01 -0.28 0.00 0.00 -0.01 0.10 -0.01 0.21 31 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.08 -0.01 0.19 0.00 0.00 0.00 -0.02 0.00 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 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 6 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 6 0.00 0.00 0.00 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 0.00 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.03 0.08 0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.04 -0.02 0.07 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.04 0.11 0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.08 -0.01 -0.10 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 76 1 0.01 0.00 0.01 0.31 0.02 0.30 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.10 -0.15 0.02 0.00 0.00 0.00 78 1 0.00 0.01 0.00 -0.22 0.29 0.03 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.02 -0.01 0.03 0.00 0.00 0.00 80 1 0.00 0.00 0.00 -0.12 -0.21 0.02 0.00 0.00 0.00 81 1 0.00 0.00 -0.01 0.21 0.03 -0.43 0.00 0.00 0.00 82 1 -0.01 0.01 0.00 -0.29 0.34 0.05 0.00 0.00 0.00 83 6 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 -0.02 -0.01 0.04 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 87 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.11 0.12 0.02 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.08 0.02 -0.17 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.15 0.02 0.14 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 3049.6353 3056.2809 3062.7653 Red. masses -- 1.0677 1.0748 1.0397 Frc consts -- 5.8504 5.9153 5.7464 IR Inten -- 7.6757 43.1438 22.1788 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.01 -0.02 0.00 -0.05 0.00 0.00 0.00 18 1 -0.05 0.00 -0.14 0.24 0.00 0.57 0.00 0.00 0.00 19 6 -0.04 0.00 -0.03 -0.04 0.00 -0.02 0.00 0.00 0.00 20 1 0.18 0.03 -0.18 0.21 0.04 -0.21 0.00 0.00 0.00 21 1 0.23 0.00 0.52 0.21 0.00 0.47 0.00 0.00 0.00 22 6 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 23 1 0.08 0.00 0.21 0.03 0.00 0.07 0.00 0.00 0.00 24 1 -0.12 0.12 -0.02 -0.09 0.09 -0.01 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 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 27 1 -0.02 0.00 -0.04 0.01 0.00 0.03 0.00 0.00 0.00 28 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 -0.20 -0.05 0.20 0.11 0.02 -0.11 0.00 0.00 0.00 30 1 -0.19 0.01 -0.42 0.06 0.00 0.14 0.00 0.00 0.00 31 6 0.01 0.00 0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 32 1 -0.17 0.01 -0.41 0.16 -0.01 0.41 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 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 6 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 6 0.00 0.00 0.00 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.05 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.32 -0.03 52 1 0.00 0.00 0.00 0.00 0.00 0.01 0.21 -0.38 0.60 53 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.54 0.13 0.04 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 0.01 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 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 6 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 0.00 0.00 0.00 0.00 0.00 85 1 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 6 0.00 0.00 0.00 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 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 232 233 234 A A A Frequencies -- 3100.7544 3103.6525 3105.5291 Red. masses -- 1.1024 1.1022 1.1016 Frc consts -- 6.2448 6.2557 6.2598 IR Inten -- 44.0883 42.4185 36.9032 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 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 0.01 0.02 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 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 6 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 6 0.00 0.00 0.00 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 0.00 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 6 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 -0.01 0.00 0.00 0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.01 0.02 -0.01 -0.04 -0.06 0.04 -0.02 -0.03 0.02 68 1 -0.06 -0.17 -0.01 0.19 0.56 0.05 0.10 0.29 0.03 69 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 70 1 -0.08 -0.04 0.14 0.27 0.14 -0.50 0.14 0.07 -0.25 71 6 -0.05 -0.05 -0.05 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 72 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 73 1 0.19 0.64 0.06 0.02 0.08 0.01 0.05 0.16 0.01 74 1 0.42 0.02 0.50 0.06 0.00 0.07 0.11 0.01 0.12 75 6 -0.01 0.01 -0.01 -0.04 0.02 -0.02 0.06 -0.04 0.02 76 1 0.08 0.01 0.08 0.23 0.02 0.22 -0.36 -0.04 -0.36 77 1 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 -0.03 0.01 78 1 0.08 -0.11 -0.01 0.22 -0.30 -0.04 -0.36 0.49 0.06 79 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 81 1 0.03 0.01 -0.07 -0.01 0.00 0.02 0.07 0.02 -0.16 82 1 0.04 -0.05 -0.01 -0.02 0.02 0.00 0.12 -0.14 -0.02 83 6 0.01 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 84 1 0.01 0.01 -0.02 -0.05 -0.03 0.10 -0.04 -0.02 0.07 85 1 -0.06 0.00 -0.07 0.00 0.00 -0.01 -0.02 0.00 -0.02 86 1 -0.03 -0.07 -0.01 -0.05 -0.13 -0.02 -0.05 -0.12 -0.01 87 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 88 1 -0.02 0.02 0.00 -0.04 0.05 0.01 0.07 -0.08 -0.02 89 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.03 90 1 -0.01 0.00 -0.01 -0.04 -0.01 -0.04 0.09 0.01 0.09 235 236 237 A A A Frequencies -- 3105.7021 3106.8710 3109.1857 Red. masses -- 1.0956 1.0997 1.1023 Frc consts -- 6.2264 6.2544 6.2781 IR Inten -- 67.3911 53.0505 35.6744 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.03 -0.01 0.02 0.11 0.02 -0.10 0.00 0.00 0.00 21 1 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.04 -0.04 0.02 -0.04 0.03 -0.03 0.00 0.00 0.00 23 1 -0.06 -0.01 -0.20 0.09 0.01 0.28 0.00 0.00 0.00 24 1 -0.45 0.49 -0.07 0.35 -0.39 0.06 0.00 0.00 0.00 25 6 -0.03 -0.05 -0.03 -0.03 -0.04 -0.03 0.00 0.00 0.00 26 1 0.31 0.58 0.15 0.24 0.46 0.11 0.00 0.00 0.00 27 1 0.06 -0.02 0.18 0.08 -0.02 0.23 0.00 0.00 0.00 28 6 -0.01 0.00 0.00 -0.02 -0.01 0.04 0.00 0.00 0.00 29 1 0.04 0.01 -0.04 0.34 0.08 -0.32 0.00 0.00 0.00 30 1 0.02 0.00 0.05 -0.08 0.00 -0.16 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.02 0.00 -0.04 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 -0.01 -0.02 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 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 6 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 6 0.00 0.00 0.00 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 0.00 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 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 0.01 0.00 0.00 0.00 0.02 0.01 -0.03 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 73 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.11 0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.07 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 76 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.09 -0.01 -0.09 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 78 1 0.02 -0.02 0.00 0.00 0.00 0.00 -0.08 0.11 0.01 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 -0.05 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 81 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.27 -0.05 0.56 82 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.42 0.51 0.06 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.03 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 86 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.07 -0.01 87 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.17 -0.03 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.02 -0.18 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 238 239 240 A A A Frequencies -- 3111.1356 3112.2734 3113.3577 Red. masses -- 1.1027 1.1028 1.1028 Frc consts -- 6.2887 6.2937 6.2978 IR Inten -- 49.9027 64.0606 68.1131 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.08 -0.01 0.07 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 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.05 -0.01 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.19 0.21 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.13 -0.25 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.08 0.02 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.03 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.53 0.12 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.18 0.01 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.03 0.00 -0.08 0.00 0.00 0.00 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 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 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 6 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 6 0.00 0.00 0.00 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 0.00 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.03 0.08 0.01 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 0.00 0.00 0.00 0.04 0.02 -0.07 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 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 -0.01 -0.03 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.06 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 78 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 0.08 0.01 79 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 -0.07 82 1 0.00 0.00 0.00 0.00 0.01 0.00 0.05 -0.06 -0.01 83 6 0.00 0.00 0.00 0.01 -0.02 0.09 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.35 0.18 -0.61 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.45 -0.01 -0.50 -0.01 0.00 -0.01 86 1 0.00 0.00 0.00 0.03 0.07 0.03 0.00 -0.01 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.08 88 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.13 0.15 0.04 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.05 -0.55 90 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.54 -0.08 -0.50 241 242 243 A A A Frequencies -- 3114.5121 3116.7912 3118.0195 Red. masses -- 1.1014 1.1013 1.0999 Frc consts -- 6.2949 6.3032 6.3003 IR Inten -- 89.3555 105.0606 42.5345 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.09 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.08 20 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.64 0.12 -0.59 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 -0.35 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.13 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.08 -0.02 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.05 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 0.00 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.04 -0.12 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 69 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.06 -0.03 0.10 0.01 0.00 -0.02 0.00 0.00 0.00 71 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 73 1 -0.04 -0.11 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 74 1 -0.07 0.00 -0.08 0.02 0.00 0.02 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 76 1 0.01 0.00 0.01 -0.08 -0.01 -0.08 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 78 1 0.01 -0.02 0.00 -0.09 0.11 0.02 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 81 1 0.01 0.00 -0.01 -0.08 -0.01 0.17 0.00 0.00 0.00 82 1 0.01 -0.01 0.00 -0.13 0.15 0.02 0.00 0.00 0.00 83 6 0.06 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.12 -0.06 0.24 0.01 0.00 -0.02 0.00 0.00 0.00 85 1 -0.27 0.01 -0.32 0.01 0.00 0.02 0.00 0.00 0.00 86 1 -0.29 -0.76 -0.08 0.02 0.04 0.00 0.00 0.00 0.00 87 6 0.01 0.00 0.00 0.07 -0.04 -0.03 0.00 0.00 0.00 88 1 -0.04 0.05 0.01 -0.51 0.58 0.09 0.01 -0.01 0.00 89 1 -0.02 -0.01 0.05 -0.19 -0.05 0.44 0.00 0.00 -0.01 90 1 0.00 0.00 -0.01 -0.13 -0.03 -0.14 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 3133.3832 3165.0660 3165.9330 Red. masses -- 1.0997 1.0973 1.0966 Frc consts -- 6.3612 6.4768 6.4762 IR Inten -- 8.1083 21.5257 28.8425 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 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 6 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 6 0.00 0.00 0.00 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 50 6 -0.07 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.10 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 52 1 0.16 -0.32 0.52 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.73 -0.16 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 0.00 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 0.06 0.03 68 1 0.00 0.00 0.00 0.01 0.03 0.00 -0.08 -0.20 -0.01 69 1 0.00 0.00 0.00 -0.12 0.09 0.02 0.72 -0.55 -0.12 70 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.10 0.06 -0.18 71 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.08 -0.05 -0.02 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 76 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.02 77 1 0.00 0.00 0.00 -0.02 -0.04 0.01 0.09 0.14 -0.02 78 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.03 0.00 79 6 0.00 0.00 0.00 -0.03 -0.08 0.02 -0.01 -0.01 0.00 80 1 0.00 0.00 0.00 0.47 0.79 -0.05 0.08 0.13 -0.01 81 1 0.00 0.00 0.00 0.09 0.00 -0.20 0.02 0.00 -0.03 82 1 0.00 0.00 0.00 -0.16 0.17 0.03 -0.03 0.03 0.01 83 6 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 0.00 0.00 0.00 0.00 0.00 85 1 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 6 0.00 0.00 0.00 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 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3168.1508 3169.8417 3172.9491 Red. masses -- 1.0891 1.0893 1.0890 Frc consts -- 6.4406 6.4489 6.4599 IR Inten -- 13.3038 16.7700 15.6712 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.59 0.71 0.34 -0.04 0.04 0.02 -0.01 0.01 0.01 17 6 0.00 0.00 0.00 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 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.09 -0.02 0.08 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.08 0.00 34 1 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.42 0.90 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 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 6 0.00 0.00 0.00 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 8 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 0.01 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 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 48 1 0.00 0.02 0.01 0.07 -0.33 -0.14 0.00 -0.01 0.00 49 1 -0.03 -0.04 0.00 0.43 0.68 -0.03 0.01 0.02 0.00 50 6 0.00 0.00 0.00 0.03 0.03 -0.01 0.00 0.00 0.00 51 1 0.01 0.02 0.00 -0.22 -0.35 0.02 -0.01 -0.01 0.00 52 1 0.00 0.00 0.00 0.02 -0.03 0.04 0.00 0.00 0.00 53 1 0.01 0.00 0.00 -0.16 0.04 0.01 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 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 -0.03 0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 61 6 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 -0.01 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 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 0.01 -0.01 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 81 1 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 6 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 0.00 0.00 0.00 0.00 0.00 85 1 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 6 0.00 0.00 0.00 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 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3184.8205 3184.9022 3190.8908 Red. masses -- 1.0950 1.0958 1.0890 Frc consts -- 6.5436 6.5491 6.5326 IR Inten -- 9.0785 1.1052 10.1662 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.02 0.05 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.88 0.05 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 39 6 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 0.05 -0.06 -0.01 41 6 0.00 0.00 0.00 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 8 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 -0.36 -0.07 0.03 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 0.01 -0.01 0.04 0.01 0.00 0.00 0.00 47 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 48 1 0.04 -0.17 -0.07 0.10 -0.45 -0.18 0.00 -0.01 0.00 49 1 0.04 0.07 0.00 0.11 0.17 0.00 0.00 0.00 0.00 50 6 -0.02 -0.02 0.00 -0.05 -0.05 0.01 0.00 0.00 0.00 51 1 0.14 0.22 -0.01 0.37 0.58 -0.03 0.00 0.00 0.00 52 1 -0.02 0.03 -0.04 -0.05 0.07 -0.11 0.00 0.00 0.00 53 1 0.10 -0.03 -0.01 0.26 -0.07 -0.02 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.04 -0.01 0.00 0.08 -0.03 -0.01 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 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 61 6 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 -0.01 0.02 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 69 1 -0.12 0.09 0.02 0.05 -0.03 -0.01 0.00 0.00 0.00 70 1 -0.02 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 71 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 72 1 0.17 -0.12 -0.04 -0.06 0.05 0.02 0.00 0.00 0.00 73 1 -0.01 -0.04 0.00 0.01 0.02 0.00 0.00 0.00 0.00 74 1 0.03 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 75 6 -0.04 -0.07 0.00 0.01 0.03 0.00 0.00 0.00 0.00 76 1 0.12 0.00 0.12 -0.05 0.00 -0.05 0.00 0.00 0.00 77 1 0.46 0.71 -0.13 -0.18 -0.27 0.05 0.00 0.00 0.00 78 1 -0.12 0.14 0.01 0.05 -0.05 -0.01 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 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 6 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 0.00 0.00 0.00 0.00 0.00 85 1 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 6 0.00 0.00 0.00 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 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3193.5295 3195.8508 3196.5094 Red. masses -- 1.0924 1.0938 1.0879 Frc consts -- 6.5640 6.5819 6.5491 IR Inten -- 25.6656 5.8767 3.6027 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.01 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.01 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 6 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 6 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 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 0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 47 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.16 0.68 0.28 0.00 0.00 0.00 -0.02 0.07 0.03 49 1 0.29 0.45 -0.02 0.00 0.00 0.00 0.02 0.03 0.00 50 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.17 0.26 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 52 1 -0.03 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.12 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.07 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 58 1 0.04 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 60 1 0.02 -0.08 0.00 0.00 0.00 0.00 -0.17 0.76 0.03 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 62 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.04 0.17 0.00 63 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.46 -0.15 -0.09 64 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.23 -0.22 0.05 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.04 -0.03 -0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 71 6 0.00 0.00 0.00 -0.07 0.05 0.01 0.00 0.00 0.00 72 1 -0.01 0.00 0.00 0.74 -0.53 -0.19 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.06 -0.16 -0.02 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.12 0.02 0.14 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.12 -0.18 0.03 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 -0.05 -0.08 0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 83 6 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 0.00 0.00 0.00 0.00 0.00 85 1 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 6 0.00 0.00 0.00 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 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 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 -- 3197.8351 3203.5688 3212.2759 Red. masses -- 1.0886 1.0892 1.0919 Frc consts -- 6.5589 6.5861 6.6385 IR Inten -- 2.3413 4.9146 18.8331 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.05 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.54 0.69 0.09 0.02 -0.02 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.32 0.02 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.41 0.09 41 6 0.00 0.00 0.00 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 8 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 0.72 0.14 -0.06 45 1 0.42 0.08 -0.11 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 -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 1 0.00 0.00 0.00 -0.02 -0.03 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 0.00 53 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.13 -0.04 -0.02 0.00 0.00 0.00 59 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 60 1 0.00 -0.01 0.00 0.10 -0.46 -0.02 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.04 0.04 -0.01 0.00 0.00 0.00 62 1 0.00 0.01 0.00 -0.12 0.53 -0.01 0.00 0.00 0.00 63 1 0.01 0.00 0.00 0.11 -0.03 -0.02 0.00 0.00 0.00 64 1 -0.01 -0.01 0.00 -0.47 -0.45 0.10 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 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 6 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 0.00 0.00 -0.01 0.00 0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 87 6 0.00 0.00 0.00 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 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3213.9804 3214.8238 3223.0269 Red. masses -- 1.0930 1.0922 1.0972 Frc consts -- 6.6521 6.6508 6.7155 IR Inten -- 18.7304 10.6871 46.1083 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 10 1 -0.01 -0.03 0.00 -0.22 -0.57 0.09 -0.01 -0.02 0.00 11 6 0.00 0.00 0.00 -0.06 -0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.25 -0.32 -0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 6 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 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 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 6 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 0.01 -0.01 0.00 41 6 0.00 0.00 0.00 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 8 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 0.01 0.00 0.00 45 1 0.03 0.01 -0.01 0.63 0.12 -0.16 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -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 1 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 52 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 53 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 56 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 57 6 0.01 -0.06 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 58 1 0.26 -0.08 -0.03 -0.01 0.00 0.00 0.33 -0.11 -0.05 59 6 0.05 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.02 0.01 60 1 -0.06 0.29 0.01 0.00 -0.01 0.00 0.05 -0.24 -0.01 61 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.04 0.01 62 1 -0.15 0.65 -0.02 0.01 -0.03 0.00 -0.06 0.24 -0.01 63 1 -0.52 0.16 0.10 0.02 -0.01 0.00 0.61 -0.19 -0.12 64 1 0.21 0.19 -0.05 -0.01 -0.01 0.00 0.41 0.39 -0.09 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 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 6 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 0.00 0.00 0.00 0.00 0.00 85 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 262 263 264 A A A Frequencies -- 3226.7823 3228.3209 3231.8991 Red. masses -- 1.0946 1.0955 1.0959 Frc consts -- 6.7149 6.7269 6.7441 IR Inten -- 39.5140 26.7598 17.5717 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.06 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.27 0.72 -0.11 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.05 -0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.12 -0.15 -0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.04 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.55 0.59 0.13 -0.01 0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.55 -0.11 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 0.00 0.00 0.57 0.10 -0.15 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 58 1 0.01 0.00 0.00 0.01 0.00 0.00 0.83 -0.26 -0.11 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 -0.01 0.00 -0.01 0.05 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 62 1 0.00 0.00 0.00 0.00 0.01 0.00 0.09 -0.39 0.01 63 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.12 0.04 0.02 64 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.14 -0.13 0.03 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.00 0.00 0.00 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 89 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 25 and mass 54.93805 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 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 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 72 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 76 has atomic number 1 and mass 1.00783 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 1 and mass 1.00783 Atom 79 has atomic number 6 and mass 12.00000 Atom 80 has atomic number 1 and mass 1.00783 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 1 and mass 1.00783 Atom 83 has atomic number 6 and mass 12.00000 Atom 84 has atomic number 1 and mass 1.00783 Atom 85 has atomic number 1 and mass 1.00783 Atom 86 has atomic number 1 and mass 1.00783 Atom 87 has atomic number 6 and mass 12.00000 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 1 and mass 1.00783 Atom 90 has atomic number 1 and mass 1.00783 Molecular mass: 656.25774 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99931 -0.03601 -0.00863 Y 0.03596 0.99933 -0.00623 Z 0.00885 0.00592 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00433 0.00346 0.00257 Rotational constants (GHZ): 0.09023 0.07211 0.05352 1 imaginary frequencies ignored. Zero-point vibrational energy 2004850.2 (Joules/Mol) 479.17069 (Kcal/Mol) Warning -- explicit consideration of 76 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.58 32.40 38.35 47.97 51.22 (Kelvin) 66.58 75.93 94.32 96.33 111.85 115.45 122.30 133.95 144.50 149.35 163.64 175.20 182.76 188.83 200.15 208.43 220.65 245.10 248.00 256.90 288.46 305.57 326.17 339.15 351.17 356.27 366.51 374.25 392.51 407.14 410.34 422.15 432.71 437.70 444.08 466.74 473.15 475.43 496.40 501.45 503.98 512.78 517.67 523.52 540.10 555.47 561.95 571.33 576.52 582.83 605.98 612.67 614.71 628.18 659.18 679.25 683.60 692.21 705.57 714.87 737.43 750.14 761.16 796.88 811.77 816.26 832.27 842.67 848.13 863.48 868.61 904.29 934.77 946.00 969.38 976.57 997.60 1016.14 1041.65 1060.50 1074.69 1120.10 1120.48 1126.93 1174.28 1180.25 1182.42 1185.57 1204.95 1213.42 1246.73 1249.31 1267.00 1284.43 1290.34 1296.53 1324.76 1351.62 1362.18 1364.11 1365.35 1372.17 1373.59 1378.09 1385.41 1398.07 1401.35 1401.81 1417.61 1439.49 1440.56 1448.01 1448.97 1453.23 1460.87 1464.12 1466.24 1471.12 1491.76 1510.24 1511.56 1526.58 1529.18 1535.41 1549.91 1567.03 1584.67 1585.89 1601.05 1613.47 1615.02 1621.18 1627.40 1647.49 1671.89 1691.49 1697.72 1712.61 1720.46 1748.60 1769.13 1770.32 1772.99 1777.01 1781.84 1786.10 1787.16 1812.11 1822.81 1826.87 1840.51 1849.31 1853.87 1872.27 1876.28 1919.48 1932.13 1942.33 1958.19 1963.01 1970.03 1972.17 1984.52 1987.41 1994.09 1995.79 2006.31 2008.11 2014.59 2016.67 2017.20 2019.59 2029.52 2043.12 2052.03 2054.82 2070.59 2079.17 2085.72 2101.77 2109.36 2117.29 2120.64 2127.93 2128.85 2140.28 2142.23 2144.37 2148.23 2149.38 2150.53 2151.93 2153.89 2154.77 2163.57 2169.49 2174.66 2177.99 2179.90 2181.52 2193.72 2203.38 2213.58 2237.15 2307.98 2321.34 2353.01 2390.40 2401.63 2406.19 2418.36 2431.02 4365.33 4367.03 4367.24 4368.09 4372.79 4375.97 4377.77 4378.95 4380.50 4384.99 4387.74 4397.30 4406.63 4461.29 4465.46 4468.16 4468.41 4470.09 4473.42 4476.22 4477.86 4479.42 4481.08 4484.36 4486.13 4508.23 4553.82 4555.07 4558.26 4560.69 4565.16 4582.24 4582.36 4590.97 4594.77 4598.11 4599.06 4600.97 4609.22 4621.74 4624.20 4625.41 4637.21 4642.61 4644.83 4649.98 Zero-point correction= 0.763607 (Hartree/Particle) Thermal correction to Energy= 0.806168 Thermal correction to Enthalpy= 0.807112 Thermal correction to Gibbs Free Energy= 0.689491 Sum of electronic and zero-point Energies= -3383.176944 Sum of electronic and thermal Energies= -3383.134383 Sum of electronic and thermal Enthalpies= -3383.133439 Sum of electronic and thermal Free Energies= -3383.251060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 505.878 168.946 247.554 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.326 Rotational 0.889 2.981 38.065 Vibrational 504.100 162.984 164.162 Vibration 1 0.593 1.986 6.947 Vibration 2 0.593 1.985 6.399 Vibration 3 0.593 1.984 6.064 Vibration 4 0.594 1.983 5.620 Vibration 5 0.594 1.982 5.490 Vibration 6 0.595 1.979 4.971 Vibration 7 0.596 1.977 4.711 Vibration 8 0.597 1.971 4.283 Vibration 9 0.598 1.970 4.241 Vibration 10 0.599 1.964 3.947 Vibration 11 0.600 1.963 3.885 Vibration 12 0.601 1.960 3.772 Vibration 13 0.602 1.954 3.594 Vibration 14 0.604 1.949 3.446 Vibration 15 0.605 1.946 3.382 Vibration 16 0.607 1.938 3.204 Vibration 17 0.609 1.931 3.072 Vibration 18 0.611 1.926 2.991 Vibration 19 0.612 1.922 2.928 Vibration 20 0.615 1.914 2.816 Vibration 21 0.616 1.908 2.739 Vibration 22 0.619 1.899 2.630 Vibration 23 0.625 1.879 2.432 Vibration 24 0.626 1.876 2.410 Vibration 25 0.629 1.869 2.343 Vibration 26 0.638 1.839 2.129 Vibration 27 0.643 1.822 2.023 Vibration 28 0.650 1.800 1.905 Vibration 29 0.655 1.786 1.835 Vibration 30 0.659 1.773 1.773 Vibration 31 0.661 1.767 1.747 Vibration 32 0.665 1.755 1.698 Vibration 33 0.668 1.746 1.661 Vibration 34 0.676 1.723 1.578 Vibration 35 0.682 1.705 1.516 Vibration 36 0.683 1.701 1.502 Vibration 37 0.688 1.686 1.454 Vibration 38 0.693 1.672 1.413 Vibration 39 0.695 1.666 1.394 Vibration 40 0.698 1.657 1.370 Vibration 41 0.709 1.627 1.288 Vibration 42 0.712 1.618 1.266 Vibration 43 0.713 1.615 1.258 Vibration 44 0.723 1.585 1.189 Vibration 45 0.726 1.578 1.173 Vibration 46 0.727 1.575 1.165 Vibration 47 0.732 1.562 1.138 Vibration 48 0.734 1.555 1.123 Vibration 49 0.737 1.547 1.106 Vibration 50 0.746 1.523 1.058 Vibration 51 0.755 1.500 1.015 Vibration 52 0.758 1.490 0.998 Vibration 53 0.764 1.476 0.973 Vibration 54 0.767 1.469 0.960 Vibration 55 0.770 1.459 0.944 Vibration 56 0.784 1.424 0.888 Vibration 57 0.788 1.414 0.872 Vibration 58 0.789 1.411 0.868 Vibration 59 0.797 1.390 0.837 Vibration 60 0.816 1.343 0.772 Vibration 61 0.829 1.312 0.732 Vibration 62 0.832 1.305 0.723 Vibration 63 0.837 1.292 0.707 Vibration 64 0.846 1.271 0.683 Vibration 65 0.852 1.257 0.666 Vibration 66 0.868 1.222 0.628 Vibration 67 0.876 1.203 0.607 Vibration 68 0.884 1.186 0.589 Vibration 69 0.909 1.131 0.536 Vibration 70 0.920 1.109 0.516 Vibration 71 0.923 1.102 0.509 Vibration 72 0.935 1.078 0.488 Vibration 73 0.943 1.062 0.475 Vibration 74 0.947 1.054 0.468 Vibration 75 0.958 1.031 0.449 Vibration 76 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot -317.143300 -730.249435 Total V=0 34.090836 78.497050 Vib (Bot) -333.630913 -768.213567 Vib (Bot) 1 0.121248D+02 1.083676 2.495256 Vib (Bot) 2 0.919830D+01 0.963708 2.219019 Vib (Bot) 3 0.776827D+01 0.890324 2.050048 Vib (Bot) 4 0.620851D+01 0.792988 1.825921 Vib (Bot) 5 0.581398D+01 0.764473 1.760265 Vib (Bot) 6 0.446908D+01 0.650218 1.497183 Vib (Bot) 7 0.391619D+01 0.592864 1.365120 Vib (Bot) 8 0.314794D+01 0.498026 1.146748 Vib (Bot) 9 0.308174D+01 0.488796 1.125494 Vib (Bot) 10 0.265003D+01 0.423251 0.974571 Vib (Bot) 11 0.256636D+01 0.409317 0.942487 Vib (Bot) 12 0.242085D+01 0.383969 0.884120 Vib (Bot) 13 0.220722D+01 0.343846 0.791735 Vib (Bot) 14 0.204330D+01 0.310332 0.714567 Vib (Bot) 15 0.197563D+01 0.295706 0.680888 Vib (Bot) 16 0.179935D+01 0.255115 0.587425 Vib (Bot) 17 0.167758D+01 0.224682 0.517350 Vib (Bot) 18 0.160615D+01 0.205786 0.473840 Vib (Bot) 19 0.155288D+01 0.191137 0.440110 Vib (Bot) 20 0.146202D+01 0.164952 0.379816 Vib (Bot) 21 0.140171D+01 0.146659 0.337696 Vib (Bot) 22 0.132089D+01 0.120865 0.278303 Vib (Bot) 23 0.118285D+01 0.072931 0.167931 Vib (Bot) 24 0.116826D+01 0.067538 0.155512 Vib (Bot) 25 0.112544D+01 0.051323 0.118177 Vib (Bot) 26 0.994370D+00 -0.002452 -0.005646 Vib (Bot) 27 0.934286D+00 -0.029520 -0.067973 Vib (Bot) 28 0.870048D+00 -0.060457 -0.139207 Vib (Bot) 29 0.833453D+00 -0.079119 -0.182178 Vib (Bot) 30 0.801866D+00 -0.095898 -0.220814 Vib (Bot) 31 0.789085D+00 -0.102876 -0.236881 Vib (Bot) 32 0.764446D+00 -0.116653 -0.268604 Vib (Bot) 33 0.746670D+00 -0.126872 -0.292132 Vib (Bot) 34 0.707397D+00 -0.150337 -0.346163 Vib (Bot) 35 0.678350D+00 -0.168546 -0.388092 Vib (Bot) 36 0.672256D+00 -0.172465 -0.397116 Vib (Bot) 37 0.650554D+00 -0.186717 -0.429932 Vib (Bot) 38 0.632074D+00 -0.199232 -0.458750 Vib (Bot) 39 0.623643D+00 -0.205064 -0.472177 Vib (Bot) 40 0.613124D+00 -0.212452 -0.489188 Vib (Bot) 41 0.577941D+00 -0.238117 -0.548284 Vib (Bot) 42 0.568562D+00 -0.245222 -0.564644 Vib (Bot) 43 0.565294D+00 -0.247725 -0.570409 Vib (Bot) 44 0.536477D+00 -0.270449 -0.622731 Vib (Bot) 45 0.529881D+00 -0.275822 -0.635103 Vib (Bot) 46 0.526618D+00 -0.278504 -0.641279 Vib (Bot) 47 0.515511D+00 -0.287762 -0.662597 Vib (Bot) 48 0.509488D+00 -0.292866 -0.674350 Vib (Bot) 49 0.502427D+00 -0.298927 -0.688304 Vib (Bot) 50 0.483196D+00 -0.315877 -0.727333 Vib (Bot) 51 0.466325D+00 -0.331311 -0.762872 Vib (Bot) 52 0.459471D+00 -0.337742 -0.777680 Vib (Bot) 53 0.449804D+00 -0.346977 -0.798944 Vib (Bot) 54 0.444583D+00 -0.352048 -0.810619 Vib (Bot) 55 0.438346D+00 -0.358183 -0.824747 Vib (Bot) 56 0.416525D+00 -0.380359 -0.875809 Vib (Bot) 57 0.410508D+00 -0.386679 -0.890361 Vib (Bot) 58 0.408694D+00 -0.388601 -0.894787 Vib (Bot) 59 0.397006D+00 -0.401203 -0.923804 Vib (Bot) 60 0.371817D+00 -0.429671 -0.989354 Vib (Bot) 61 0.356649D+00 -0.447760 -1.031004 Vib (Bot) 62 0.353474D+00 -0.451642 -1.039944 Vib (Bot) 63 0.347294D+00 -0.459303 -1.057583 Vib (Bot) 64 0.337986D+00 -0.471101 -1.084750 Vib (Bot) 65 0.331704D+00 -0.479250 -1.103514 Vib (Bot) 66 0.317080D+00 -0.498832 -1.148603 Vib (Bot) 67 0.309201D+00 -0.509759 -1.173764 Vib (Bot) 68 0.302574D+00 -0.519168 -1.195429 Vib (Bot) 69 0.282290D+00 -0.549304 -1.264820 Vib (Bot) 70 0.274341D+00 -0.561710 -1.293385 Vib (Bot) 71 0.271994D+00 -0.565441 -1.301977 Vib (Bot) 72 0.263837D+00 -0.578664 -1.332424 Vib (Bot) 73 0.258694D+00 -0.587214 -1.352110 Vib (Bot) 74 0.256042D+00 -0.591689 -1.362414 Vib (Bot) 75 0.248765D+00 -0.604210 -1.391245 Vib (Bot) 76 0.246389D+00 -0.608378 -1.400842 Vib (V=0) 17.603223 40.532918 Vib (V=0) 1 0.126351D+02 1.101580 2.536482 Vib (V=0) 2 0.971188D+01 0.987303 2.273350 Vib (V=0) 3 0.828435D+01 0.918258 2.114368 Vib (V=0) 4 0.672861D+01 0.827926 1.906369 Vib (V=0) 5 0.633544D+01 0.801776 1.846159 Vib (V=0) 6 0.499697D+01 0.698706 1.608831 Vib (V=0) 7 0.444798D+01 0.648163 1.492451 Vib (V=0) 8 0.368740D+01 0.566720 1.304922 Vib (V=0) 9 0.362204D+01 0.558953 1.287037 Vib (V=0) 10 0.319679D+01 0.504714 1.162146 Vib (V=0) 11 0.311461D+01 0.493404 1.136104 Vib (V=0) 12 0.297195D+01 0.473041 1.089218 Vib (V=0) 13 0.276315D+01 0.441404 1.016370 Vib (V=0) 14 0.260359D+01 0.415572 0.956890 Vib (V=0) 15 0.253792D+01 0.404478 0.931345 Vib (V=0) 16 0.236753D+01 0.374295 0.861846 Vib (V=0) 17 0.225050D+01 0.352280 0.811154 Vib (V=0) 18 0.218218D+01 0.338890 0.780323 Vib (V=0) 19 0.213139D+01 0.328663 0.756774 Vib (V=0) 20 0.204515D+01 0.310725 0.715471 Vib (V=0) 21 0.198822D+01 0.298465 0.687240 Vib (V=0) 22 0.191235D+01 0.281568 0.648334 Vib (V=0) 23 0.178419D+01 0.251441 0.578965 Vib (V=0) 24 0.177076D+01 0.248159 0.571407 Vib (V=0) 25 0.173151D+01 0.238425 0.548995 Vib (V=0) 26 0.161300D+01 0.207635 0.478097 Vib (V=0) 27 0.155966D+01 0.193031 0.444471 Vib (V=0) 28 0.150349D+01 0.177099 0.407786 Vib (V=0) 29 0.147193D+01 0.167886 0.386573 Vib (V=0) 30 0.144498D+01 0.159862 0.368096 Vib (V=0) 31 0.143416D+01 0.156598 0.360579 Vib (V=0) 32 0.141344D+01 0.150278 0.346028 Vib (V=0) 33 0.139862D+01 0.145699 0.335485 Vib (V=0) 34 0.136626D+01 0.135534 0.312079 Vib (V=0) 35 0.134271D+01 0.127982 0.294689 Vib (V=0) 36 0.133781D+01 0.126395 0.291035 Vib (V=0) 37 0.132050D+01 0.120738 0.278010 Vib (V=0) 38 0.130593D+01 0.115919 0.266912 Vib (V=0) 39 0.129933D+01 0.113720 0.261850 Vib (V=0) 40 0.129115D+01 0.110977 0.255535 Vib (V=0) 41 0.126421D+01 0.101819 0.234447 Vib (V=0) 42 0.125714D+01 0.099384 0.228840 Vib (V=0) 43 0.125469D+01 0.098537 0.226889 Vib (V=0) 44 0.123335D+01 0.091088 0.209737 Vib (V=0) 45 0.122854D+01 0.089390 0.205828 Vib (V=0) 46 0.122617D+01 0.088552 0.203898 Vib (V=0) 47 0.121816D+01 0.085704 0.197340 Vib (V=0) 48 0.121385D+01 0.084164 0.193795 Vib (V=0) 49 0.120883D+01 0.082364 0.189649 Vib (V=0) 50 0.119533D+01 0.077486 0.178419 Vib (V=0) 51 0.118371D+01 0.073245 0.168653 Vib (V=0) 52 0.117905D+01 0.071533 0.164712 Vib (V=0) 53 0.117255D+01 0.069131 0.159181 Vib (V=0) 54 0.116907D+01 0.067840 0.156208 Vib (V=0) 55 0.116494D+01 0.066304 0.152671 Vib (V=0) 56 0.115076D+01 0.060986 0.140425 Vib (V=0) 57 0.114693D+01 0.059536 0.137088 Vib (V=0) 58 0.114578D+01 0.059101 0.136085 Vib (V=0) 59 0.113845D+01 0.056313 0.129664 Vib (V=0) 60 0.112310D+01 0.050417 0.116089 Vib (V=0) 61 0.111416D+01 0.046949 0.108105 Vib (V=0) 62 0.111233D+01 0.046232 0.106454 Vib (V=0) 63 0.110878D+01 0.044845 0.103260 Vib (V=0) 64 0.110352D+01 0.042780 0.098504 Vib (V=0) 65 0.110002D+01 0.041402 0.095331 Vib (V=0) 66 0.109206D+01 0.038248 0.088069 Vib (V=0) 67 0.108788D+01 0.036582 0.084233 Vib (V=0) 68 0.108442D+01 0.035199 0.081049 Vib (V=0) 69 0.107418D+01 0.031079 0.071562 Vib (V=0) 70 0.107032D+01 0.029513 0.067956 Vib (V=0) 71 0.106919D+01 0.029056 0.066904 Vib (V=0) 72 0.106534D+01 0.027488 0.063295 Vib (V=0) 73 0.106296D+01 0.026516 0.061056 Vib (V=0) 74 0.106175D+01 0.026020 0.059914 Vib (V=0) 75 0.105847D+01 0.024677 0.056821 Vib (V=0) 76 0.105741D+01 0.024244 0.055824 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.660795D+09 8.820067 20.308954 Rotational 0.465100D+08 7.667546 17.655178 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000001007 0.000000011 0.000003418 2 17 -0.000003459 -0.000002758 -0.000001905 3 8 -0.000001769 -0.000000840 -0.000001099 4 8 0.000000976 -0.000002107 -0.000000241 5 7 -0.000001607 0.000000594 -0.000001186 6 7 -0.000002746 -0.000001174 0.000001278 7 6 -0.000000139 0.000001131 -0.000000011 8 6 0.000001550 0.000001059 -0.000000138 9 6 0.000001378 0.000002173 -0.000000236 10 1 0.000000993 0.000001066 -0.000000080 11 6 0.000000578 0.000002763 -0.000000799 12 6 -0.000000184 0.000002523 -0.000000773 13 1 -0.000000397 0.000001160 -0.000000405 14 6 -0.000000319 0.000001653 -0.000000706 15 6 -0.000001308 0.000000967 -0.000000812 16 1 -0.000000802 0.000000655 -0.000000366 17 6 -0.000003029 -0.000000187 -0.000000900 18 1 -0.000000368 0.000000939 0.000002424 19 6 -0.000003563 0.000000754 -0.000001509 20 1 -0.000001317 0.000000343 -0.000000732 21 1 -0.000001452 0.000000358 -0.000000665 22 6 -0.000004379 0.000000466 -0.000001343 23 1 -0.000001964 -0.000000028 -0.000000650 24 1 -0.000002287 0.000000127 -0.000000760 25 6 -0.000004667 -0.000000585 -0.000000969 26 1 -0.000002297 -0.000000034 -0.000000458 27 1 -0.000001619 0.000000065 -0.000000300 28 6 -0.000003350 -0.000000737 -0.000000522 29 1 -0.000001467 -0.000000635 -0.000000137 30 1 -0.000001546 -0.000000754 -0.000000126 31 6 -0.000002638 -0.000000882 -0.000000776 32 1 -0.000000721 0.000000066 -0.000000192 33 6 -0.000000276 -0.000002390 -0.000001003 34 1 -0.000000872 -0.000001045 0.000000067 35 6 -0.000000749 -0.000003045 0.000000788 36 6 -0.000000929 -0.000003909 0.000001070 37 1 -0.000000827 -0.000001461 0.000000499 38 6 -0.000000176 -0.000004200 0.000001519 39 6 0.000000156 -0.000003842 0.000001675 40 1 0.000000589 -0.000001610 0.000000811 41 6 0.000001853 -0.000003029 0.000001034 42 6 -0.000000012 -0.000001968 0.000001139 43 8 0.000002012 -0.000000148 -0.000002419 44 1 -0.000000609 -0.000001926 0.000000841 45 1 0.000000282 0.000001412 -0.000000283 46 6 -0.000000533 0.000002076 -0.000000832 47 6 -0.000000493 0.000001283 -0.000000464 48 1 -0.000000604 0.000000914 -0.000000345 49 1 -0.000000465 0.000000329 -0.000000078 50 6 0.000000755 -0.000001206 0.000002359 51 1 -0.000002347 0.000005147 0.000000295 52 1 -0.000001443 -0.000001625 -0.000003204 53 1 0.000003905 0.000000550 0.000000257 54 6 -0.000000189 0.000002813 -0.000000828 55 6 0.000001056 0.000002703 -0.000000252 56 6 -0.000000308 0.000003687 -0.000001327 57 6 0.000001828 0.000003259 -0.000000546 58 1 0.000000665 0.000000858 0.000000052 59 6 0.000000148 0.000004549 -0.000001422 60 1 -0.000000546 0.000001518 -0.000000612 61 6 0.000001148 0.000004179 -0.000000962 62 1 0.000001113 0.000001419 -0.000000094 63 1 -0.000000048 0.000002134 -0.000000691 64 1 0.000000722 0.000001997 -0.000000417 65 6 0.000002276 -0.000002685 0.000001437 66 6 0.000002369 0.000000568 0.000000313 67 6 0.000002588 -0.000001611 0.000001029 68 1 0.000001545 -0.000001011 0.000000572 69 1 0.000001022 -0.000000036 0.000000124 70 1 0.000000936 -0.000000624 0.000000955 71 6 0.000002397 -0.000002328 0.000001231 72 1 0.000000466 -0.000000982 0.000000481 73 1 0.000000781 -0.000001027 0.000000398 74 1 0.000000774 -0.000001322 0.000000513 75 6 0.000002589 0.000000304 0.000000601 76 1 0.000000947 0.000000150 -0.000000120 77 1 0.000000679 0.000000251 0.000000080 78 1 0.000001883 0.000000024 0.000000509 79 6 0.000001860 -0.000000627 0.000000628 80 1 0.000000409 -0.000000147 0.000000227 81 1 0.000000773 -0.000000172 0.000000100 82 1 0.000001135 -0.000000341 0.000000369 83 6 0.000003164 -0.000003145 0.000001803 84 1 0.000001220 -0.000001596 0.000001327 85 1 0.000000974 -0.000001782 0.000000618 86 1 0.000001730 -0.000001876 0.000000908 87 6 0.000003209 0.000000960 0.000000425 88 1 0.000001683 0.000000339 0.000000273 89 1 0.000001284 0.000000429 0.000000153 90 1 0.000001432 0.000000711 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20322 0.00008 0.00010 0.00020 0.00033 Eigenvalues --- 0.00040 0.00053 0.00065 0.00073 0.00084 Eigenvalues --- 0.00100 0.00112 0.00122 0.00142 0.00155 Eigenvalues --- 0.00168 0.00176 0.00205 0.00229 0.00238 Eigenvalues --- 0.00264 0.00282 0.00300 0.00309 0.00351 Eigenvalues --- 0.00387 0.00435 0.00486 0.00513 0.00542 Eigenvalues --- 0.00569 0.00594 0.00617 0.00662 0.00773 Eigenvalues --- 0.00815 0.00854 0.00909 0.00950 0.01115 Eigenvalues --- 0.01177 0.01247 0.01261 0.01285 0.01313 Eigenvalues --- 0.01411 0.01484 0.01594 0.01645 0.01696 Eigenvalues --- 0.01818 0.01875 0.01982 0.02090 0.02125 Eigenvalues --- 0.02158 0.02203 0.02490 0.02630 0.02906 Eigenvalues --- 0.03058 0.03264 0.03351 0.03508 0.03604 Eigenvalues --- 0.03718 0.03835 0.03995 0.04233 0.04582 Eigenvalues --- 0.04710 0.04729 0.04831 0.04939 0.04963 Eigenvalues --- 0.05051 0.05302 0.05327 0.05414 0.05454 Eigenvalues --- 0.05500 0.05511 0.05538 0.05579 0.05677 Eigenvalues --- 0.05718 0.05737 0.05825 0.05861 0.05972 Eigenvalues --- 0.05980 0.06081 0.06293 0.06340 0.06527 Eigenvalues --- 0.06569 0.06718 0.06761 0.06805 0.06976 Eigenvalues --- 0.07087 0.07202 0.07254 0.07473 0.07569 Eigenvalues --- 0.07874 0.08126 0.08170 0.08311 0.08528 Eigenvalues --- 0.08814 0.09327 0.09494 0.09656 0.09750 Eigenvalues --- 0.09869 0.10236 0.10455 0.10676 0.10750 Eigenvalues --- 0.10820 0.10831 0.10942 0.11005 0.11055 Eigenvalues --- 0.11058 0.11142 0.11212 0.11380 0.11543 Eigenvalues --- 0.11920 0.12159 0.12337 0.12572 0.12657 Eigenvalues --- 0.12729 0.13304 0.13476 0.13974 0.14630 Eigenvalues --- 0.14995 0.15382 0.15962 0.16467 0.16984 Eigenvalues --- 0.17123 0.17549 0.17901 0.18197 0.18312 Eigenvalues --- 0.18430 0.18445 0.18497 0.19560 0.19936 Eigenvalues --- 0.20025 0.20143 0.20517 0.20629 0.21572 Eigenvalues --- 0.21841 0.22341 0.22923 0.23014 0.23288 Eigenvalues --- 0.23884 0.24425 0.24851 0.24989 0.26050 Eigenvalues --- 0.27024 0.27366 0.28946 0.29117 0.30486 Eigenvalues --- 0.30512 0.30805 0.31298 0.32922 0.36668 Eigenvalues --- 0.37593 0.39478 0.40985 0.41495 0.41986 Eigenvalues --- 0.42405 0.42586 0.44332 0.45521 0.46202 Eigenvalues --- 0.47920 0.49016 0.49761 0.51905 0.52619 Eigenvalues --- 0.54474 0.59508 0.60778 0.61893 0.62415 Eigenvalues --- 0.63072 0.63686 0.66697 0.67483 0.67922 Eigenvalues --- 0.68045 0.68461 0.68804 0.71123 0.71237 Eigenvalues --- 0.71275 0.72663 0.73031 0.74669 0.76805 Eigenvalues --- 0.76919 0.77861 0.77885 0.79595 0.80783 Eigenvalues --- 0.81088 0.81385 0.81478 0.81592 0.81928 Eigenvalues --- 0.82183 0.83007 0.83382 0.83644 0.84200 Eigenvalues --- 0.84318 0.84974 0.85910 0.86072 0.87320 Eigenvalues --- 0.87721 0.87857 0.87962 0.88107 0.88816 Eigenvalues --- 0.89221 0.91824 0.94131 0.95706 0.98479 Eigenvalues --- 0.99127 1.01124 1.02012 1.02795 1.08590 Eigenvalues --- 1.08999 1.09241 1.09562 1.10064 1.11763 Eigenvalues --- 1.16083 1.20633 1.22332 1.28176 1.30221 Eigenvalues --- 1.30845 1.31464 1.37368 1.38926 Eigenvectors required to have negative eigenvalues: Z43 X47 Z47 X43 Y47 1 0.47336 -0.46810 -0.40861 0.38881 -0.32799 Y43 Z46 Z48 Y46 Z4 1 0.23905 -0.10319 0.08881 -0.08555 0.08173 Angle between quadratic step and forces= 86.59 degrees. Linear search not attempted -- option 19 set. 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