Gaussian 16 GINC-AMD15 ALLEDOS opt freq ES64L-G16RevA.03 19-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 C1[X(C8H8O)] RM06 Gen Freq #p FREQ genSCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) m06 scf=xqc temperature=403.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:14,8,6,7,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3O1C3C3C3C3C3C3HHHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1;s14;s14;s14;/rC:-1.692,-.2018,0;-2.2095,-1.3054,.0001;-.2071,-.0554,0;.5719,-1.2173,0;.4269,1.1908,0;1.9565,-1.1366,0;1.8147,1.2725,0;2.5798,.11,0;.0621,-2.1789,0;-.1605,2.1079,0;2.5551,-2.0461,-.0001;2.3009,2.2466,.0001;3.6669,.1749,0;-2.5346,1.0459,-.0001;-2.3274,1.6639,.884;-2.3277,1.6639,-.8842;-3.591,.7627,.0002; g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/1837071/Gau-207530.inp" -scrdir="/scratch/uabbnc/alledos/1837071/" nprocshared=32 mem=96GB #p FREQ gen SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) m06 1/10=4,30=1,38=1,112=403150,158=3/1,3 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=2,72=130,74=-54,140=1,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=130,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,158=3/3 99//99 opt freq 1(Iso=2) 1(Iso=2) 1(Iso=2) 1(Iso=2) 1(Iso=2) 6 1 1 1 0.06214 -0.16046 2.5551 2.30094 3.66693 -2.53457 -2.32744 -2.32771 -3.591 -2.17889 2.10793 -2.04608 2.24661 0.1749 1.04587 1.66393 1.66385 0.76275 0.00005 0.00001 -0.00007 0.00013 -0.00001 -0.00006 0.88401 -0.88423 0.00017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 16 12 12 12 12 12 12 2 2 2 2 2 12 1 1 1 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 2.0141018 2.0141018 2.0141018 2.0141018 2.0141018 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Berny optimization. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 142 RedAO= T EigKep= 4.66D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00073 0.00141 0.00490 0.00680 0.01470 0.02065 0.02126 0.03029 0.03343 0.03956 0.05047 0.05135 0.05697 0.06084 0.07489 0.07750 0.08296 0.09439 0.10073 0.10255 0.12976 0.13837 0.17533 0.18406 0.19218 0.21948 0.23114 0.26734 0.31426 0.32158 0.41683 0.47554 0.61348 0.68510 0.75079 0.76438 0.85414 0.86926 0.91419 1.00347 1.10540 1.14049 1.31325 1.31496 1.67909 Angle between quadratic step and forces= 77.47 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.000312 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.851317e-09 Optimization completed. -- Stationary point found. 1 (5D, 7F) 1 3 4 5 6 7 8 14 9 10 11 12 13 15 16 17 2 6-31G* 0.10000e-02 0.10000e-05 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 17 17 17 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 0.000000 1.218972 0.000000 1.492112 2.360552 0.000000 2.481227 2.782782 1.398835 0.000000 2.535558 3.630699 1.398258 2.412516 0.000000 3.766328 4.169376 2.418661 1.386919 2.785109 0.000000 3.804039 4.779163 2.418930 2.782810 1.390241 2.413363 0.000000 4.283193 4.994108 2.791818 2.406975 2.409041 1.393795 1.391754 0.000000 2.643094 2.433762 2.140453 1.088346 3.389422 2.162120 3.870921 3.402610 0.000000 2.771335 3.981158 2.163867 3.404932 1.089051 3.874106 2.144589 3.391331 4.292597 0.000000 4.630253 4.821813 3.404740 2.149411 3.873881 1.088772 3.400211 2.156193 2.496502 4.962871 0.000000 4.683808 5.741172 3.404340 3.871479 2.150973 3.400755 1.088669 2.154769 4.959570 2.465305 4.300211 0.000000 5.372132 6.060003 3.880833 3.393736 3.395571 2.155419 2.153002 1.089015 4.305211 4.287826 2.483731 2.481509 0.000000 1.505506 2.373672 2.574905 3.843450 2.965016 4.993278 4.355210 5.199343 4.140284 2.600843 5.955243 4.982366 6.262357 0.000000 2.160112 3.100390 2.869440 4.182003 2.931146 5.193904 4.253491 5.222808 4.610716 2.382097 6.195559 4.747912 6.239476 1.098399 0.000000 2.160220 3.100418 2.869648 4.182181 2.931466 5.194111 4.253813 5.223074 4.610852 2.382451 6.195740 4.748278 6.239747 1.098379 1.768233 0.000000 2.129918 2.487158 3.481441 4.609809 4.040643 5.863629 5.429725 6.205279 4.690269 3.684856 6.757522 6.075926 7.281693 1.093713 1.786025 1.786074 0.000000 C8H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:14,8,6,7,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3O1C3C3C3C3C3C3HHHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1;s14;s14;s14;/rC:1.692,-.2018,0;2.2095,-1.3054,-.0001;.2071,-.0554,0;-.5719,-1.2173,0;-.4269,1.1908,0;-1.9565,-1.1366,0;-1.8147,1.2725,0;-2.5798,.11,0;-.0621,-2.1789,0;.1605,2.1079,0;-2.5551,-2.0461,.0001;-2.3009,2.2466,-.0001;-3.6669,.1749,0;2.5346,1.0459,.0001;2.3274,1.6639,-.884;2.3277,1.6639,.8842;3.591,.7627,-.0002; 3.2569424 1.1544409 0.8568823 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -384.430627818226 -384.515722312374 -0.085094494148 -384.604107369410 -0.088385057036 -384.567107962736 0.036999406673 -384.613560304303 -0.046452341567 -384.616306854487 -0.002746550184 -384.616318072106 -0.000011217619 -384.616318443650 -0.000000371544 -384.616318516076 -0.000000072425 -384.616318519913 -0.000000003837 -384.616318520367 -0.000000000454 -384.616318520386 -0.000000000020 -384.616318520392 -0.000000000006 -384.616318520 13 3.822015947327e+02 -1.699131109647e+03 5.302985227531e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884849655 LenY= 12884826413 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5025 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=82685837. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 12884901888 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.52D-15 1.85D-09 XBig12= 1.21D+02 5.87D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.52D-15 1.85D-09 XBig12= 1.44D+01 8.69D-01. 51 vectors produced by pass 2 Test12= 6.52D-15 1.85D-09 XBig12= 1.35D-01 5.65D-02. 51 vectors produced by pass 3 Test12= 6.52D-15 1.85D-09 XBig12= 6.12D-04 3.59D-03. 51 vectors produced by pass 4 Test12= 6.52D-15 1.85D-09 XBig12= 1.84D-06 2.02D-04. 48 vectors produced by pass 5 Test12= 6.52D-15 1.85D-09 XBig12= 2.33D-09 5.19D-06. 14 vectors produced by pass 6 Test12= 6.52D-15 1.85D-09 XBig12= 1.94D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 6.52D-15 1.85D-09 XBig12= 1.87D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 320 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.374 -1.418 109.392 -0.000 -0.001 39.221 163.045 -10.640 152.310 -0.000 -0.001 52.363 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT471.300S 2025-12-19T17:56:50.000 -19.21295 -10.33871 -10.26081 -10.25956 -10.25776 -10.25577 -10.25450 -10.25402 -10.24056 -1.05326 -0.87338 -0.78395 -0.76168 -0.73799 -0.63792 -0.61573 -0.56005 -0.51828 -0.47516 -0.46653 -0.45217 -0.44966 -0.43279 -0.42404 -0.39375 -0.38750 -0.36511 -0.36273 -0.35169 -0.26842 -0.26546 -0.26005 -0.04380 0.00127 0.05307 0.10190 0.13026 0.15812 0.16300 0.17058 0.17507 0.19188 0.19888 0.20789 0.24219 0.27963 0.29940 0.31076 0.32640 0.35775 0.38331 0.48690 0.51009 0.52730 0.54123 0.54408 0.56564 0.57737 0.58523 0.59539 0.60371 0.60997 0.61976 0.62706 0.64729 0.66747 0.67747 0.70187 0.72728 0.74795 0.76596 0.80127 0.80189 0.80745 0.82713 0.85264 0.85427 0.87208 0.90580 0.92819 0.94152 0.95834 0.99037 1.03063 1.03473 1.06741 1.09328 1.12928 1.15573 1.17826 1.25454 1.28162 1.30926 1.32326 1.40017 1.41734 1.41993 1.42740 1.46337 1.48252 1.48387 1.49381 1.67241 1.75770 1.76535 1.76888 1.79964 1.82873 1.85221 1.86034 1.86108 1.90623 1.96467 2.00042 2.01108 2.04083 2.07105 2.11519 2.13268 2.13672 2.14594 2.19373 2.24407 2.26204 2.26956 2.28692 2.38244 2.42008 2.50283 2.55899 2.58384 2.58641 2.63993 2.65884 2.73117 2.73950 2.75765 2.86187 2.98395 2.99044 3.15750 3.39292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C O C C C C C C H H H H H C H H H 0.419548 -0.464914 0.052706 -0.182348 -0.199145 -0.171318 -0.173017 -0.155879 0.189034 0.168307 0.178716 0.176802 0.178918 -0.623321 0.201501 0.201524 0.202885 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 14 C O C C C C C C C 0.419548 -0.464914 0.052706 0.006686 -0.030838 0.007398 0.003786 0.023039 -0.017410 0.00000 -8.39994872e-01 1.09095867e+00 1.96562037e-05 1.32374482e+02 -1.41752887e+00 1.09391512e+02 -7.77190116e-05 -5.76491582e-04 3.92212709e+01 -0.0008 0.0005 0.0007 3.7511 19.7203 27.8571 62.4685 145.4224 186.6254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.4076 145.4122 186.6216 214.3056 358.5078 364.2241 388.9471 453.7566 535.5545 581.1997 589.0736 597.7496 662.8580 672.0641 713.1068 776.7713 797.3004 819.9191 836.2895 838.5416 847.3738 869.6072 963.3731 974.1238 1043.0062 1044.0769 1072.5156 1265.2351 1373.6728 1383.8967 1391.5297 1438.9466 1459.3185 1467.6319 1624.8317 1647.5291 1819.7406 2338.7252 2349.5460 2359.1493 2368.9580 2375.7123 3044.0109 3122.5549 3165.6877 4.2460 5.0969 1.0305 4.2356 3.3335 4.4152 3.5954 4.5934 2.4134 2.5907 4.5484 6.1603 2.7114 2.8370 3.7808 3.5018 3.5681 2.1338 2.3467 5.0102 2.2529 2.4511 2.5784 4.0570 1.9889 2.7275 3.4979 3.7437 3.3499 10.2300 1.8920 6.1588 1.0551 1.0459 9.1084 9.6120 11.5184 2.3569 2.3785 2.3921 2.4069 2.4164 1.0387 1.1007 1.1031 0.0097 0.0635 0.0211 0.1146 0.2524 0.3451 0.3205 0.5572 0.4078 0.5156 0.9299 1.2969 0.7019 0.7550 1.1328 1.2449 1.3364 0.8452 0.9670 2.0757 0.9531 1.0921 1.4099 2.2682 1.2748 1.7518 2.3706 3.5310 3.7243 11.5433 2.1585 7.5134 1.3238 1.3273 14.1681 15.3720 22.4729 7.5955 7.7361 7.8441 7.9585 8.0352 5.6704 6.3231 6.5135 4.1491 0.0649 0.5622 6.0884 0.0010 1.0828 0.8989 1.4882 42.7440 0.0001 31.9539 2.2768 0.8342 0.0708 2.5896 1.4759 0.0716 7.6299 11.1338 0.1628 4.6602 0.2525 20.4149 4.9641 5.5992 1.6484 3.7404 184.2845 2.9907 4.3645 58.6901 97.8050 12.1279 15.2154 7.3909 41.0197 240.7001 0.0402 2.6509 9.9260 15.9394 10.3337 1.2893 4.7055 12.4092 -0.00 -0.00 0.03 0.00 -0.00 0.28 0.00 -0.00 0.02 -0.00 -0.00 -0.11 0.00 -0.00 0.14 -0.00 -0.00 -0.15 0.00 0.00 0.13 0.00 0.00 -0.02 -0.00 -0.00 -0.19 0.00 -0.00 0.25 -0.00 -0.00 -0.27 0.00 0.00 0.24 0.00 0.00 -0.04 -0.00 0.00 -0.31 -0.14 -0.14 -0.37 0.14 0.14 -0.37 -0.00 0.00 -0.41 -0.00 0.00 0.03 -0.00 0.00 -0.20 -0.00 -0.00 0.28 0.00 -0.00 0.24 0.00 -0.00 0.23 -0.00 -0.00 -0.02 0.00 -0.00 -0.05 0.00 -0.00 -0.24 0.00 -0.00 0.32 0.00 -0.00 0.32 -0.00 -0.00 -0.11 0.00 -0.00 -0.17 0.00 -0.00 -0.54 0.00 0.00 -0.12 -0.14 -0.04 -0.12 0.14 0.04 -0.12 -0.00 0.00 -0.29 -0.00 -0.00 0.02 0.00 0.00 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 -0.00 0.00 -0.00 0.37 -0.34 -0.33 -0.37 0.34 -0.33 0.00 0.00 0.52 -0.00 0.03 0.00 -0.21 -0.06 -0.00 0.00 0.18 0.00 0.10 0.12 -0.00 -0.10 0.13 0.00 0.10 -0.04 -0.00 -0.12 -0.03 0.00 -0.01 -0.11 0.00 0.22 0.18 -0.00 -0.19 0.20 -0.00 0.21 -0.11 -0.00 -0.24 -0.09 0.00 -0.02 -0.21 0.00 0.24 -0.14 -0.00 0.35 -0.10 0.00 0.35 -0.10 -0.00 0.18 -0.36 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.19 -0.00 -0.00 -0.17 -0.00 0.00 -0.17 -0.00 -0.00 0.19 -0.00 0.00 -0.02 -0.00 -0.00 0.49 -0.00 -0.00 -0.47 -0.00 0.00 -0.43 -0.00 0.00 0.46 -0.00 0.00 -0.04 0.00 -0.00 0.01 0.02 0.03 0.03 -0.02 -0.03 0.03 0.00 -0.00 0.02 0.11 0.05 0.00 0.22 0.11 -0.00 -0.00 -0.05 0.00 -0.13 -0.01 -0.00 -0.09 -0.09 0.00 -0.16 0.03 0.00 -0.11 -0.04 -0.00 -0.19 0.02 0.00 -0.25 -0.08 -0.00 -0.11 -0.07 0.00 -0.15 0.03 0.00 -0.04 -0.00 -0.00 -0.19 0.05 0.00 0.29 -0.03 -0.00 0.46 0.02 -0.00 0.46 0.02 0.00 0.22 -0.31 0.00 -0.00 0.00 0.16 -0.00 0.00 -0.07 -0.00 -0.00 0.27 0.00 -0.00 -0.03 0.00 -0.00 -0.06 0.00 -0.00 -0.12 0.00 0.00 -0.10 0.00 0.00 0.19 0.00 0.00 -0.28 0.00 -0.00 -0.35 0.00 -0.00 -0.43 0.00 -0.00 -0.37 0.00 0.00 0.42 -0.00 0.00 -0.02 -0.17 -0.11 -0.06 0.17 0.11 -0.06 -0.00 0.00 -0.21 0.16 -0.20 0.00 0.24 -0.18 -0.00 0.09 0.10 0.00 0.02 0.18 0.00 -0.08 0.09 0.00 0.01 0.08 -0.00 -0.12 -0.00 -0.00 -0.13 -0.00 0.00 0.02 0.18 -0.00 -0.28 0.22 -0.00 0.14 -0.00 -0.00 -0.14 -0.01 -0.00 -0.13 -0.08 0.00 -0.13 -0.07 -0.00 -0.40 -0.15 0.01 -0.40 -0.15 -0.01 -0.01 0.36 -0.00 0.00 -0.00 0.14 0.00 -0.00 -0.05 0.00 -0.00 -0.02 0.00 0.00 -0.03 -0.00 -0.00 -0.05 0.00 0.00 -0.11 -0.00 0.00 -0.11 -0.00 0.00 -0.06 0.00 -0.00 0.39 -0.00 0.00 0.39 0.00 0.00 0.32 -0.00 0.00 0.36 -0.00 0.00 0.53 -0.00 -0.00 0.00 -0.15 -0.16 -0.08 0.15 0.16 -0.08 -0.00 -0.00 -0.15 0.00 -0.00 0.22 0.00 -0.00 -0.06 0.00 -0.00 0.01 0.00 0.00 -0.09 -0.00 -0.00 -0.09 0.00 0.00 0.10 -0.00 0.00 0.10 0.00 -0.00 -0.08 -0.00 0.00 -0.28 0.00 -0.00 -0.33 0.00 0.00 0.29 -0.00 0.00 0.28 -0.00 -0.00 -0.41 -0.00 0.00 0.02 -0.26 -0.28 -0.12 0.26 0.28 -0.12 -0.00 -0.00 -0.26 -0.18 -0.04 0.00 0.22 0.14 0.00 -0.15 0.01 0.00 0.03 -0.08 0.00 -0.05 0.13 0.00 0.05 -0.05 -0.00 -0.05 0.15 -0.00 0.15 0.01 0.00 0.22 0.02 0.00 0.07 0.05 -0.00 -0.09 0.05 -0.00 -0.23 0.07 -0.00 0.15 -0.11 0.00 -0.11 -0.25 -0.00 0.11 -0.19 -0.01 0.11 -0.19 0.01 -0.22 -0.64 -0.00 0.04 0.01 -0.00 -0.06 -0.04 0.00 0.02 -0.12 0.00 0.20 -0.19 0.00 -0.22 -0.20 0.00 0.25 0.23 -0.00 -0.22 0.22 -0.00 -0.02 0.13 0.00 0.01 -0.30 -0.00 -0.09 -0.30 0.00 0.12 0.33 -0.00 -0.01 0.33 -0.00 -0.06 -0.38 -0.00 0.02 0.03 0.00 -0.03 0.02 0.00 -0.03 0.02 -0.00 0.05 0.11 0.00 -0.00 0.00 -0.13 0.00 0.00 0.04 0.00 -0.00 0.23 0.00 0.00 0.03 -0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.08 -0.00 -0.00 -0.14 0.00 0.00 -0.43 -0.00 -0.00 -0.21 0.00 0.00 0.28 0.00 0.00 0.53 -0.00 0.00 0.23 -0.00 -0.00 -0.03 0.21 0.25 0.10 -0.21 -0.25 0.10 0.00 0.00 0.19 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.00 -0.00 0.05 0.00 0.00 -0.12 -0.00 -0.00 0.15 -0.00 0.00 -0.16 0.00 0.00 0.12 -0.00 -0.00 -0.05 0.00 -0.00 0.35 0.00 -0.00 -0.52 0.00 0.00 0.59 0.00 -0.00 -0.38 -0.00 0.00 0.12 -0.00 -0.00 -0.01 0.04 0.06 0.02 -0.04 -0.06 0.02 0.00 -0.00 0.03 -0.12 0.05 0.00 -0.01 0.12 0.00 0.08 -0.00 -0.00 0.06 0.13 -0.00 0.04 -0.13 -0.00 0.08 0.14 0.00 0.07 -0.15 -0.00 -0.18 0.01 0.00 -0.03 0.10 0.00 -0.04 -0.09 0.00 0.47 -0.10 -0.00 0.47 0.05 0.00 -0.18 0.01 -0.00 -0.12 -0.15 -0.00 0.04 -0.11 -0.01 0.04 -0.12 0.01 -0.21 -0.46 0.00 -0.00 -0.00 0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.19 0.00 -0.00 0.12 -0.00 0.00 0.22 0.00 0.00 0.11 0.00 0.00 -0.02 -0.00 -0.00 -0.21 -0.00 0.00 -0.23 0.00 -0.00 -0.45 0.00 -0.00 -0.33 0.00 0.00 -0.01 -0.00 0.00 0.59 -0.00 0.00 0.04 -0.14 -0.18 -0.06 0.14 0.18 -0.06 -0.00 -0.00 -0.13 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.00 0.22 0.00 -0.00 -0.17 -0.00 -0.00 -0.13 -0.00 0.00 0.23 -0.00 -0.00 -0.10 -0.00 0.00 -0.54 0.00 -0.00 0.38 0.00 -0.00 0.31 0.00 -0.00 -0.50 -0.00 0.00 0.24 -0.00 -0.00 0.01 -0.03 -0.04 -0.02 0.03 0.04 -0.02 -0.00 -0.00 -0.02 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.00 -0.00 0.03 -0.02 0.00 -0.04 -0.05 0.00 -0.05 -0.05 -0.00 0.02 -0.01 -0.00 -0.03 0.01 0.00 0.64 0.30 -0.00 -0.23 0.07 0.00 -0.39 0.16 0.00 0.45 0.21 0.00 -0.04 -0.03 -0.00 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.02 0.04 -0.00 0.01 -0.03 -0.00 0.02 -0.03 -0.00 -0.05 -0.01 0.00 -0.01 0.05 -0.00 -0.01 -0.04 -0.00 -0.03 -0.06 0.00 -0.06 0.09 0.00 -0.07 0.02 -0.00 0.37 0.26 0.00 0.57 -0.42 0.00 0.32 -0.31 -0.00 -0.10 0.09 -0.00 -0.07 0.18 0.00 0.02 0.04 -0.00 0.03 0.04 -0.00 0.03 0.04 0.00 0.03 0.08 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.17 -0.00 -0.00 -0.25 0.00 0.00 -0.18 0.00 0.00 0.27 0.00 -0.00 0.22 0.00 -0.00 -0.25 -0.00 -0.00 0.41 -0.00 0.00 0.21 -0.00 0.00 -0.43 0.00 -0.00 -0.30 0.00 -0.00 0.38 -0.00 -0.00 -0.03 0.10 0.13 0.04 -0.10 -0.13 0.04 0.00 -0.00 0.09 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.07 -0.07 -0.00 -0.06 -0.05 -0.00 0.03 0.00 0.00 -0.01 -0.04 0.00 0.01 0.06 -0.00 0.16 -0.03 0.00 -0.30 0.10 -0.00 0.10 -0.04 -0.00 -0.23 -0.15 -0.00 0.06 0.87 -0.00 -0.00 -0.02 -0.00 -0.03 -0.03 0.00 -0.03 -0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.00 0.01 -0.02 -0.00 -0.05 0.00 0.00 -0.04 -0.05 -0.00 -0.05 0.05 -0.00 -0.02 -0.12 0.00 -0.01 0.12 -0.00 0.03 0.00 0.00 -0.22 -0.16 0.00 -0.30 0.21 -0.00 0.41 -0.42 0.00 0.49 0.38 -0.00 0.04 0.07 -0.00 0.03 0.02 0.00 0.01 0.03 0.01 0.01 0.03 -0.01 0.04 0.06 0.00 -0.10 -0.12 -0.00 0.05 -0.10 -0.00 -0.07 -0.04 0.00 0.03 -0.09 -0.00 0.07 0.10 -0.00 0.04 0.08 0.00 0.03 -0.04 0.00 -0.10 0.02 -0.00 0.17 -0.03 0.00 -0.07 0.21 0.00 0.14 0.02 -0.00 -0.06 -0.09 0.00 -0.12 -0.05 0.00 -0.03 0.19 0.00 0.46 0.29 -0.05 0.46 0.29 0.05 -0.17 -0.35 0.00 -0.05 -0.07 -0.00 0.03 -0.06 0.00 0.01 -0.03 0.00 -0.12 0.25 0.00 -0.14 -0.22 0.00 0.00 0.02 -0.00 0.01 0.01 0.00 0.27 -0.01 -0.00 -0.11 0.30 0.00 -0.31 -0.16 0.00 0.05 0.02 0.00 -0.05 -0.04 -0.00 0.31 -0.04 -0.00 -0.04 0.12 0.00 0.33 0.19 -0.03 0.33 0.19 0.03 -0.15 -0.33 0.00 0.00 0.00 0.23 -0.00 0.00 -0.04 -0.00 -0.00 -0.08 -0.00 -0.00 0.02 0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.00 0.00 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.17 0.31 0.53 0.15 -0.31 -0.53 0.15 0.00 0.00 0.34 -0.00 -0.03 0.00 0.02 -0.05 -0.00 0.03 0.13 -0.00 0.11 0.05 0.00 -0.09 0.06 0.00 0.07 -0.08 -0.00 -0.09 -0.05 0.00 -0.02 -0.11 0.00 -0.32 -0.18 -0.00 0.34 -0.21 -0.00 -0.36 0.20 -0.00 0.35 0.17 -0.00 0.01 0.37 -0.00 -0.06 0.05 -0.00 0.19 0.08 -0.04 0.19 0.07 0.04 -0.14 -0.24 0.00 0.12 0.08 -0.00 -0.05 -0.00 0.00 0.29 -0.04 0.00 0.04 -0.01 -0.00 0.09 -0.04 0.00 -0.10 -0.14 0.00 -0.05 0.17 -0.00 -0.06 0.03 0.00 0.04 -0.02 0.00 -0.11 0.11 0.00 -0.15 -0.16 0.00 -0.26 0.11 -0.00 -0.09 -0.07 0.00 -0.16 0.01 0.00 0.22 0.00 -0.08 0.22 0.00 0.08 -0.33 -0.63 0.00 0.32 0.14 -0.00 -0.03 -0.05 0.00 -0.14 0.05 0.00 -0.10 -0.11 0.00 -0.10 0.07 -0.00 -0.04 0.11 -0.00 0.01 -0.12 0.00 0.08 0.03 -0.00 0.13 -0.00 -0.00 0.12 -0.07 0.00 0.21 -0.02 -0.00 0.17 -0.09 0.00 0.11 -0.07 0.00 -0.11 0.02 0.00 0.02 -0.23 -0.19 0.02 -0.23 0.19 -0.28 -0.60 0.00 -0.02 -0.00 0.00 0.02 -0.02 -0.00 0.02 0.26 -0.00 0.06 -0.09 -0.00 -0.08 -0.07 0.00 -0.09 -0.07 0.00 0.08 -0.08 0.00 0.02 0.25 -0.00 0.01 -0.17 -0.00 -0.02 -0.18 0.00 -0.01 -0.19 0.00 -0.01 -0.19 0.00 -0.01 -0.22 0.00 -0.07 -0.10 -0.00 0.30 0.33 0.20 0.30 0.33 -0.20 0.06 0.38 0.00 0.02 0.01 0.00 -0.02 0.01 -0.00 -0.01 -0.22 -0.00 0.40 0.11 -0.00 -0.38 0.15 -0.00 -0.39 0.17 0.00 0.42 0.14 -0.00 -0.03 -0.23 0.00 -0.04 -0.18 0.00 0.02 -0.16 0.00 0.03 -0.16 -0.00 -0.08 -0.15 0.00 -0.02 -0.07 -0.00 -0.01 -0.03 -0.00 0.06 0.12 0.08 0.06 0.12 -0.08 0.02 0.07 0.00 -0.06 -0.03 -0.00 0.02 -0.02 0.00 -0.04 0.09 0.00 0.08 0.02 -0.00 -0.02 -0.06 0.00 -0.00 -0.07 0.00 0.08 0.01 0.00 -0.04 0.09 -0.00 -0.07 -0.07 -0.00 -0.06 -0.07 0.00 -0.07 -0.07 0.00 -0.07 -0.08 0.00 -0.07 -0.08 0.00 0.09 0.13 0.00 -0.34 -0.39 -0.25 -0.34 -0.39 0.25 -0.07 -0.45 -0.00 -0.22 -0.08 0.00 0.01 0.02 0.00 0.38 0.02 -0.00 -0.06 -0.15 -0.00 -0.11 0.14 -0.00 -0.22 0.16 -0.00 -0.19 -0.16 0.00 0.16 0.02 -0.00 0.24 -0.07 -0.00 0.26 -0.03 0.00 0.21 -0.10 -0.00 0.22 0.00 0.00 0.26 -0.05 0.00 0.10 0.08 0.00 -0.30 -0.12 -0.05 -0.30 -0.12 0.05 0.02 -0.20 -0.00 -0.02 -0.02 -0.00 -0.01 0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.05 0.02 -0.00 0.34 -0.39 -0.36 0.34 -0.38 0.36 0.08 0.45 0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.48 -0.02 0.06 0.48 0.03 0.05 -0.00 -0.00 0.72 0.05 -0.02 -0.00 -0.04 0.05 0.00 -0.03 -0.46 0.00 0.16 0.22 0.00 -0.12 0.24 -0.00 0.09 -0.23 0.00 -0.14 -0.23 0.00 0.03 0.46 -0.00 -0.17 0.15 0.00 0.21 0.15 0.00 -0.20 -0.18 0.00 0.19 -0.19 0.00 0.00 -0.17 0.00 0.00 -0.01 -0.00 -0.00 0.03 0.03 -0.00 0.03 -0.03 0.01 -0.00 0.00 0.06 -0.02 -0.00 -0.01 0.01 0.00 -0.28 0.04 -0.00 0.41 0.11 -0.00 0.39 -0.17 0.00 -0.37 0.14 0.00 -0.36 -0.09 -0.00 0.14 -0.02 -0.00 -0.06 -0.22 -0.00 -0.07 0.18 -0.00 0.02 -0.20 -0.00 0.03 0.19 -0.00 0.27 -0.01 -0.00 -0.01 0.00 0.00 0.02 0.02 0.01 0.02 0.02 -0.01 -0.02 -0.03 -0.00 -0.31 0.71 0.00 0.21 -0.46 -0.00 0.00 -0.09 -0.00 0.03 0.03 0.00 0.03 0.01 -0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.01 0.02 -0.00 -0.05 0.05 0.00 0.02 0.05 -0.00 -0.02 -0.02 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.05 -0.00 -0.01 -0.15 -0.07 -0.01 -0.15 0.07 0.06 0.26 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 0.02 0.05 -0.00 0.05 0.06 -0.00 0.05 -0.08 0.00 -0.12 0.01 -0.00 -0.07 0.15 0.00 -0.15 -0.25 -0.00 -0.24 -0.36 0.00 -0.23 0.46 -0.00 0.63 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 0.02 -0.06 -0.00 -0.05 -0.10 0.00 0.06 0.09 -0.00 -0.03 0.09 -0.00 -0.04 -0.02 0.00 -0.14 0.27 0.00 0.30 0.48 0.00 -0.30 -0.46 0.00 0.20 -0.42 0.00 0.18 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.08 0.00 -0.06 -0.09 -0.00 -0.02 -0.07 0.00 0.03 -0.01 0.00 -0.10 0.02 -0.00 0.21 -0.41 -0.00 0.30 0.47 0.00 0.20 0.33 -0.00 -0.07 0.11 -0.00 0.53 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.05 -0.09 -0.00 -0.06 -0.07 -0.00 -0.04 -0.02 0.00 0.06 -0.10 0.00 0.06 0.01 -0.00 -0.25 0.48 0.00 0.25 0.38 0.00 0.11 0.15 -0.00 -0.26 0.52 -0.00 -0.28 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.07 -0.10 -0.00 0.03 0.03 0.00 -0.06 -0.09 0.00 -0.03 0.07 -0.00 -0.08 0.01 0.00 -0.27 0.51 0.00 -0.12 -0.17 -0.00 0.30 0.45 -0.00 0.15 -0.31 0.00 0.41 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.05 -0.00 0.12 -0.35 0.52 0.12 -0.35 -0.52 -0.41 0.12 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.09 0.14 -0.40 0.56 -0.14 0.40 0.56 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.08 0.05 0.00 0.05 -0.16 0.24 0.05 -0.16 -0.24 0.87 -0.23 -0.00 6 8 6 6 6 6 6 6 1 1 1 1 1 6 1 1 1 403.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 8 6 6 6 6 6 6 1 1 1 1 1 6 1 1 1 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 2.01410 2.01410 2.01410 2.01410 2.01410 12.00000 1.00783 1.00783 1.00783 125.08890 554.12132 1563.30323 2106.17171 0.99929 0.03774 0.0 -0.03774 0.99929 0.0 -0.0 -0.0 1.0 asymmetric 1 0.15631 0.05540 0.04112 3.25694 1.15444 0.85688 319435.0 89.79 209.22 268.51 308.34 515.81 524.04 559.61 652.85 770.54 836.22 847.55 860.03 953.70 966.95 1026.00 1117.60 1147.14 1179.68 1203.23 1206.47 1219.18 1251.17 1386.08 1401.55 1500.65 1502.19 1543.11 1820.39 1976.41 1991.12 2002.10 2070.32 2099.63 2111.59 2337.77 2370.43 2618.20 3364.90 3380.47 3394.29 3408.40 3418.12 4379.65 4492.66 4554.72 0.121666 0.136621 0.137897 0.072474 -384.494652 -384.479698 -384.478421 -384.543844 85.731 43.652 101.832 0.000 0.000 0.000 1.202 2.981 41.884 1.202 2.981 29.890 83.327 37.690 30.057 1 0.804 1.979 4.976 2 0.819 1.943 3.313 3 0.831 1.915 2.831 4 0.840 1.893 2.568 5 0.908 1.737 1.628 6 0.911 1.730 1.600 7 0.926 1.697 1.488 8 0.969 1.604 1.233 9 1.031 1.479 0.977 10 1.070 1.405 0.859 11 1.077 1.393 0.840 12 1.084 1.378 0.820 13 1.144 1.272 0.683 14 1.153 1.257 0.666 15 1.193 1.189 0.593 16 1.259 1.086 0.496 17 1.280 1.054 0.468 18 1.305 1.018 0.439 19 1.323 0.993 0.419 20 1.325 0.989 0.416 0.222049e-24 -24.653551 -56.766898 0.541559e+17 16.733646 38.530644 0.249818e-38 -38.602377 -88.885257 1 0.448063e+01 0.651339 1.499763 2 0.190550e+01 0.280010 0.644747 3 0.147406e+01 0.168514 0.388017 4 0.127616e+01 0.105906 0.243857 5 0.730711e+00 -0.136254 -0.313737 6 0.717710e+00 -0.144051 -0.331690 7 0.665671e+00 -0.176741 -0.406960 8 0.554871e+00 -0.255808 -0.589019 9 0.451302e+00 -0.345532 -0.795617 10 0.405424e+00 -0.392091 -0.902822 11 0.398182e+00 -0.399919 -0.920847 12 0.390408e+00 -0.408481 -0.940563 13 0.338165e+00 -0.470872 -1.084222 14 0.331545e+00 -0.479458 -1.103993 15 0.303992e+00 -0.517138 -1.190755 16 0.266730e+00 -0.573928 -1.321519 17 0.255930e+00 -0.591879 -1.362852 18 0.244635e+00 -0.611481 -1.407986 19 0.236831e+00 -0.625561 -1.440407 20 0.235781e+00 -0.627491 -1.444852 0.609284e+03 2.784820 6.412285 1 0.500844e+01 0.699702 1.611124 2 0.247001e+01 0.392699 0.904223 3 0.205655e+01 0.313139 0.721028 4 0.187062e+01 0.271985 0.626268 5 0.138540e+01 0.141576 0.325991 6 0.137470e+01 0.138209 0.318239 7 0.133254e+01 0.124679 0.287084 8 0.124691e+01 0.095837 0.220672 9 0.117355e+01 0.069503 0.160036 10 0.114371e+01 0.058318 0.134281 11 0.113918e+01 0.056592 0.130307 12 0.113436e+01 0.054753 0.126073 13 0.110362e+01 0.042819 0.098594 14 0.109993e+01 0.041367 0.095251 15 0.108516e+01 0.035493 0.081726 16 0.106670e+01 0.028041 0.064566 17 0.106169e+01 0.025999 0.059866 18 0.105664e+01 0.023926 0.055093 19 0.105325e+01 0.022533 0.051884 20 0.105280e+01 0.022348 0.051457 0.100000e+01 0.000000 0.000000 0.116913e+09 8.067862 18.576938 0.760264e+06 5.880964 13.541421 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1351 2.7729 0.0000 3.4997 -49.6571 -49.3539 -54.0010 6.8510 0.0003 -0.0002 1.3469 1.6501 -2.9970 6.8510 0.0003 -0.0002 -18.0232 1.8060 0.0001 -9.6620 14.1856 0.0000 9.0363 -0.8408 0.0001 0.0008 -1063.2104 -393.9733 -59.6298 26.4847 -0.0019 3.3161 -0.0003 0.0008 0.0013 -258.7197 -206.5394 -82.3962 -0.0009 0.0026 -1.1686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -384.6163185 5.109E-9 8.462E-6 0.1216664 0.1366205 1.0013941,1.226819,-2.2282132,-5.0935644,0.0002301,0.0001163 C01 [X(C8H8O1)] 0.839995 1.0909586 -0.0000197 2.0221699 0.0060247 0.0000078 0.0431221 1.1642147 -0.0000557 0.0000175 -0.0000467 0.2239565 -1.1192485 -0.1981779 0.0000124 -0.3849594 -1.0184578 0.0000273 0.0000111 0.0000378 -0.361183 -0.8752276 -0.0120001 0.0000007 0.096862 -0.1047329 0.0000037 -0.000021 0.0000188 -0.0220962 0.0772292 0.1787196 -0.0000048 -0.0975231 0.0232668 -0.0000109 0. -0.000032 -0.0859348 0.1579709 -0.1350054 0.0000042 0.0900118 0.010854 -0.0000007 0.0000177 -0.000028 -0.108792 -0.0934684 -0.2322874 -0.0000038 -0.1803718 0.0319028 0.0000069 -0.0000103 0.0000209 -0.1321205 -0.1877264 0.1820446 0.0000118 0.2074616 0.0791794 0.000025 0.0000276 0.0000446 -0.132768 0.1504013 0.0112251 -0.0000053 -0.0204079 0.0631711 -0.0000003 -0.0000081 -0.0000075 -0.0918904 0.1117026 -0.0848831 0.0000012 -0.0311879 0.0040151 0.0000007 0.0000025 0.0000045 0.1188077 0.0469043 0.102647 0.0000006 0.0882521 -0.0283236 -0.0000031 -0.0000111 0.0000018 0.1188645 0.0064193 0.0876822 0.0000046 0.100148 -0.0571369 -0.0000054 0.0000086 -0.0000003 0.1286536 0.0294381 -0.0726827 -0.0000048 -0.0916128 -0.0820727 -0.000012 -0.0000092 -0.0000167 0.1287879 -0.1214187 -0.011469 0.0000022 -0.0105418 0.0837492 -0.0000013 -0.0000043 -0.0000074 0.124085 -0.2280371 0.2139612 -0.0000048 0.2591058 -0.3208658 0.0000068 -0.0000107 -0.0000008 0.0040781 0.0632746 -0.0177757 -0.0680169 -0.0016063 0.0438518 -0.0576936 -0.0414768 -0.074402 -0.0051016 0.0632914 -0.0177177 0.067975 -0.0015698 0.0438973 0.057687 0.0414367 0.0744003 -0.0051017 -0.1036749 -0.0003053 0.00002 -0.0651826 0.0634874 0.0000257 0.0000296 0.0000127 0.0977549 132.3744821|1.4175269|109.3915115|-0.0000777|0.0005765|39.2212709 -0.000023272 -0.000029921 -0.000014139 0.000012449 0.000008546 0.000002878 0.000017399 0.000005446 0.000006207 -0.000008084 0.000001059 -0.000000380 -0.000002344 0.000006672 -0.000002393 0.000009905 0.000005944 0.000000314 -0.000001279 0.000002494 -0.000000193 -0.000000704 -0.000002378 0.000001401 0.000003549 -0.000000055 -0.000002647 0.000001516 -0.000004030 0.000001213 0.000003073 0.000003579 0.000000614 0.000000261 0.000002483 -0.000002301 -0.000000808 0.000007706 0.000000100 -0.000002362 0.000007299 0.000026671 -0.000004892 -0.000004901 -0.000005496 0.000000196 -0.000007556 -0.000005804 -0.000004602 -0.000002386 -0.000006043 112.08500000000001 AuxInfo=1/0/N:14,8,6,7,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3O1C3C3C3C3C3C3HHHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1;s14;s14;s14;/rC:-1.692,-.2018,0;-2.2095,-1.3054,.0001;-.2071,-.0554,0;.5719,-1.2173,0;.4269,1.1908,0;1.9565,-1.1366,0;1.8147,1.2725,0;2.5798,.11,0;.0621,-2.1789,0;-.1605,2.1079,0;2.5551,-2.0461,-.0001;2.3009,2.2466,.0001;3.6669,.1749,0;-2.5346,1.0459,-.0001;-2.3274,1.6639,.884;-2.3277,1.6639,-.8842;-3.591,.7627,.0002;