Gaussian 09 GINC-KIMIK2046 MALVAREZ Bitartekari zentralaren dobletea basehandiagoa erabiliz: EM64L-G09RevD.01 15-Feb-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13N2O3Zr)] RB3LYP GenECP Freq #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) freq 5D 7F scf=nosym empiricaldispersion=gd3 239.2998 1 1 AuxInfo=1/0/N:3,4,1,2,5;14,11;15,12;16,13;10/E:(1,2)(4,5);;;;/CRV:1.3,2.3,3.2;3*2-1;/rA:25C3NC3C3NHHHHZrOOOCCCHHHHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s2;s5;s1;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12667.inp" -scrdir="/scratch/" mem=3200mb nproc=4 #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) freq 5D 7F scf=nosym em 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,124=31,140=1/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,8=3,13=1,38=5,98=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=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Bitartekari zentralaren dobletea base handiagoa erabiliz: 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 12 14 12 12 14 1 1 1 1 90 16 16 16 12 12 12 1 1 1 1 1 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 89.9043000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 21363 LenC2= 4367 LenP2D= 13712. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 260 RedAO= T EigKep= 3.63D-05 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.002636 0.000758 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.988576e-09 (5D, 7F) 6 7 8 9 17 18 19 20 21 22 23 24 25 1 3 4 14 15 16 2 5 11 12 13 6-31+g* 10 sdd 1 6 No pseudopotential on this center. 2 7 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 8.2000000 4.0897280 150.26759100 18.97621600 0.00000000 0.00000000 P - G 2 2 7.1100000 3.5967980 99.62212400 14.16873300 0.00000000 0.00000000 D - G 2 2 5.3500000 2.4918210 35.04512400 6.11125900 0.00000000 0.00000000 F - G 2 2 7.5400000 3.7700000 -21.09377600 -3.08069400 0.00000000 0.00000000 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 25 25 25 1.00e+00 60 F Grimme-D3 -0.0168596176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 40. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 MxSgAt= 25 MxSgA2= 25. 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.2998 AuxInfo=1/0/N:3,4,1,2,5;14,11;15,12;16,13;10/E:(1,2)(4,5);;;;/CRV:1.3,2.3,3.2;3*2-1;/rA:25C3NC3C3NHHHHZrOOOCCCHHHHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s2;s5;s1;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.356179 0.000000 2.275797 1.383318 0.000000 2.274968 2.193064 1.362882 0.000000 1.355042 2.126459 2.194518 1.384068 0.000000 3.292991 2.168038 1.079242 2.226290 3.258995 0.000000 3.291702 3.257698 2.226569 1.079276 2.167860 2.782475 0.000000 2.085765 1.013095 2.132012 3.170659 3.102068 2.551055 4.213291 0.000000 2.090552 3.104152 3.168884 2.126284 1.012461 4.210435 2.540888 4.045980 0.000000 2.355680 3.315649 4.550645 4.598988 3.418325 5.473806 5.555474 3.412338 3.611293 0.000000 3.416665 4.473164 5.529856 5.344765 4.107274 6.484918 6.159717 4.690791 4.015644 1.923581 0.000000 3.265111 3.503888 4.887032 5.438116 4.599603 5.537538 6.502208 3.022179 5.110118 1.931932 3.262882 0.000000 3.415572 4.461692 5.521754 5.346510 4.115316 6.472886 6.164991 4.672307 4.034064 1.923466 3.219734 3.261151 0.000000 4.675488 5.701273 6.657553 6.381488 5.185440 7.593320 7.092698 5.932551 4.961906 3.330311 1.417530 4.475159 4.435627 0.000000 4.521710 4.459387 5.800230 6.559454 5.876070 6.259751 7.638048 3.724103 6.467125 3.331354 4.464211 1.418877 4.459760 5.506993 0.000000 4.674180 5.686440 6.646436 6.383858 5.195915 7.576355 7.100192 5.908487 4.986452 3.330210 4.434685 4.473984 1.417517 5.485310 5.502178 0.000000 4.728822 5.718581 6.492637 6.108086 5.014269 7.409753 6.708872 6.063664 4.741017 3.912851 2.055703 5.120595 5.105552 1.095376 6.195363 6.196786 0.000000 5.322559 6.465200 7.410167 7.015328 5.736906 8.395631 7.671671 6.745223 5.358792 3.806592 2.063994 5.116278 4.457361 1.095356 6.162296 5.270625 1.787365 0.000000 5.282445 6.148591 7.185631 7.080803 5.955844 8.046266 7.854022 6.218081 5.860744 3.791083 2.063823 4.487895 5.049965 1.095276 5.280790 6.114421 1.785882 1.790016 0.000000 4.820366 4.601034 5.876572 6.725530 6.153315 6.239153 7.795318 3.796881 6.802072 3.881909 5.301713 2.063747 4.686806 6.445833 1.095488 5.576902 7.129155 7.051182 6.303233 0.000000 4.748322 4.481551 5.743655 6.618009 6.078622 6.084849 7.686982 3.657114 6.748932 3.903641 4.782256 2.062623 5.309865 5.708140 1.095620 6.455354 6.270577 6.500235 5.374917 1.791653 0.000000 5.325825 5.434321 6.798516 7.465670 6.661844 7.311801 8.537436 4.764969 7.146892 3.726411 4.602374 2.064499 4.677726 5.476952 1.095204 5.585937 6.293063 6.021270 5.117692 1.785276 1.783619 0.000000 5.320089 6.452443 7.399815 7.015292 5.743295 8.380659 7.675632 6.725727 5.376597 3.805899 4.455373 5.115610 2.064017 5.269820 6.159211 1.095355 6.003530 4.844840 5.930109 6.364055 7.091482 6.110182 0.000000 4.727120 5.699820 6.478185 6.111191 5.027918 7.387733 6.718875 6.033815 4.773419 3.912688 5.105166 5.118588 2.055657 6.197681 6.189068 1.095378 6.782818 6.005860 6.923759 6.155687 7.109439 6.409480 1.787383 0.000000 5.282591 6.133919 7.175253 7.085189 5.968332 8.029164 7.863959 6.192358 5.886962 3.791594 5.048946 4.487400 2.063763 6.113647 5.275615 1.095280 6.922509 5.929280 6.596124 5.213430 6.311236 5.257784 1.789994 1.785943 0.000000 C6H13N2O3Zr(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.2998 AuxInfo=1/0/N:3,4,1,2,5;14,11;15,12;16,13;10/E:(1,2)(4,5);;;;/CRV:1.3,2.3,3.2;3*2-1;/rA:25C3NC3C3NHHHHZrOOOCCCHHHHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s2;s5;s1;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7213224 0.4273346 0.4077981 1 Closed 1 1 1 -618.218873379325 -618.281665985956 -0.062792606630 -618.612898471794 -0.331232485839 -618.273972555209 0.338925916586 -618.673841413582 -0.399868858373 -618.691701464621 -0.017860051039 -618.692362019867 -0.000660555246 -618.692513920331 -0.000151900464 -618.692531471724 -0.000017551393 -618.692532188895 -0.000000717171 -618.692532255023 -0.000000066128 -618.692532266653 -0.000000011630 -618.692532267596 -0.000000000942 -618.692532267629 -0.000000000033 -618.692532268 14 5.829224149384e+02 -2.927284669772e+03 9.697622481678e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247471 IEndB= 247471 NGot= 419430400 MDV= 419274920 LenX= 419274920 LenY= 419199403 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. MDV= 419429886 using IRadAn= 2. Defaulting to unpruned grid for atomic number 40. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.33D-14 1.28D-09 XBig12= 1.25D+02 6.97D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.33D-14 1.28D-09 XBig12= 2.45D+01 8.41D-01. 75 vectors produced by pass 2 Test12= 1.33D-14 1.28D-09 XBig12= 1.71D-01 7.77D-02. 75 vectors produced by pass 3 Test12= 1.33D-14 1.28D-09 XBig12= 7.20D-04 4.71D-03. 75 vectors produced by pass 4 Test12= 1.33D-14 1.28D-09 XBig12= 1.45D-06 1.97D-04. 66 vectors produced by pass 5 Test12= 1.33D-14 1.28D-09 XBig12= 1.32D-09 3.74D-06. 9 vectors produced by pass 6 Test12= 1.33D-14 1.28D-09 XBig12= 1.40D-12 1.83D-07. 3 vectors produced by pass 7 Test12= 1.33D-14 1.28D-09 XBig12= 1.33D-14 2.57D-08. 3 vectors produced by pass 8 Test12= 1.33D-14 1.28D-09 XBig12= 3.50D-16 6.08D-09. 3 vectors produced by pass 9 Test12= 1.33D-14 1.28D-09 XBig12= 5.09D-16 4.35D-09. 3 vectors produced by pass 10 Test12= 1.33D-14 1.28D-09 XBig12= 1.02D-15 3.71D-09. 3 vectors produced by pass 11 Test12= 1.33D-14 1.28D-09 XBig12= 5.45D-16 3.07D-09. 3 vectors produced by pass 12 Test12= 1.33D-14 1.28D-09 XBig12= 1.14D-15 4.66D-09. 3 vectors produced by pass 13 Test12= 1.33D-14 1.28D-09 XBig12= 6.51D-16 3.06D-09. 3 vectors produced by pass 14 Test12= 1.33D-14 1.28D-09 XBig12= 3.99D-16 3.45D-09. 2 vectors produced by pass 15 Test12= 1.33D-14 1.28D-09 XBig12= 1.64D-16 1.51D-09. 1 vectors produced by pass 16 Test12= 1.33D-14 1.28D-09 XBig12= 1.33D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 477 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.055 3.206 138.644 -0.033 -0.062 121.091 189.074 6.124 204.639 -0.059 -0.192 165.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5117.200S 2017-02-15T16:28:24.000+01:00 1.84291764e+00 -1.02631609e-01 8.97609633e-04 1.48054912e+02 3.20649994e+00 1.38644198e+02 -3.27652021e-02 -6.20127603e-02 1.21091129e+02 -2.5517 0.0005 0.0007 0.0007 3.6864 6.4107 17.0288 27.2233 38.1655 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4592 27.1556 38.0180 38.8084 42.3883 44.6417 51.5320 60.4181 61.9994 92.7467 137.7015 141.4625 192.2261 194.0134 208.0539 213.8462 216.0520 302.3319 485.8307 541.0682 541.4957 621.4757 661.0058 691.0527 748.7723 758.8001 870.3594 932.3902 958.8058 1092.0229 1136.4806 1139.4194 1139.9642 1144.4437 1174.1051 1175.2763 1176.1365 1177.4015 1178.5170 1178.6278 1186.2766 1230.1116 1294.5598 1419.3503 1453.9211 1473.8026 1489.0443 1489.6691 1491.9694 1510.1382 1510.6273 1511.8321 1512.0590 1512.4482 1512.9815 1632.9859 3041.8415 3042.7451 3043.9162 3120.1800 3122.6605 3122.8179 3123.5367 3124.3511 3124.5847 3304.4169 3321.5312 3630.4679 3638.6524 2.3022 1.2264 2.4350 1.2822 3.7521 1.0469 3.4853 2.9668 2.9839 4.1952 4.2129 4.6525 6.4196 6.0335 5.7120 7.1205 7.0543 10.1454 5.5216 7.0635 6.9350 3.6817 6.2869 1.2077 1.0961 1.2159 1.3374 6.2518 3.8896 1.6182 1.4723 7.6749 2.4873 11.8908 1.2619 1.2710 1.4896 1.2775 1.2780 1.2724 5.2205 2.6826 2.3756 2.4594 1.8585 3.1552 1.1344 1.1344 1.1300 1.0465 1.0464 1.0475 1.0472 1.0471 1.0481 2.9205 1.0274 1.0272 1.0276 1.1080 1.1073 1.1074 1.1074 1.1081 1.1081 1.0937 1.1100 1.0818 1.0840 0.0004 0.0005 0.0021 0.0011 0.0040 0.0012 0.0055 0.0064 0.0068 0.0213 0.0471 0.0549 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0.395411e+01 0.597049 1.374755 9 0.386726e+01 0.587404 1.352547 10 0.277148e+01 0.442712 1.019383 11 0.205986e+01 0.313837 0.722637 12 0.202133e+01 0.305636 0.703753 13 0.165424e+01 0.218599 0.503343 14 0.164500e+01 0.216166 0.497740 15 0.157831e+01 0.198192 0.456354 16 0.155354e+01 0.191324 0.440539 17 0.154449e+01 0.188786 0.434695 18 0.130290e+01 0.114910 0.264589 19 0.110607e+01 0.043783 0.100814 20 0.107928e+01 0.033136 0.076298 21 0.107911e+01 0.033065 0.076134 0.100000e+01 0.000000 0.000000 0.156300e+09 8.193958 18.867285 0.244792e+07 6.388797 14.710750 agoa erabiliz: ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -19.28033 -19.27622 -19.27619 -14.56197 -14.56129 -10.40165 -10.38414 -10.38340 -10.34386 -10.33877 -10.33873 -2.27302 -1.42017 -1.41913 -1.40462 -1.20447 -1.11086 -1.09839 -1.09632 -1.07462 -0.92737 -0.82612 -0.79127 -0.78398 -0.78391 -0.78209 -0.71180 -0.66033 -0.61292 -0.60958 -0.59942 -0.58704 -0.58083 -0.58052 -0.56801 -0.56562 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0.70921 0.71934 0.75080 0.75565 0.78148 0.78832 0.80031 0.81207 0.82633 0.83056 0.84305 0.85350 0.86092 0.86999 0.87146 0.89316 0.91390 0.93782 1.00286 1.00585 1.00794 1.02778 1.04277 1.06202 1.06671 1.09228 1.10189 1.11971 1.12974 1.15047 1.16839 1.18738 1.19177 1.19446 1.20787 1.21806 1.24827 1.29913 1.30501 1.32908 1.34380 1.35311 1.35901 1.37058 1.40873 1.41609 1.43590 1.44984 1.48078 1.52130 1.53360 1.63144 1.64854 1.66388 1.67204 1.67659 1.71624 1.74464 1.75016 1.76107 1.77233 1.77932 1.81214 1.81264 1.83328 1.87440 1.91415 1.95838 2.00670 2.00744 2.01103 2.03260 2.04645 2.05096 2.07381 2.08753 2.08860 2.10199 2.10418 2.11539 2.12741 2.17004 2.19653 2.22831 2.25362 2.26274 2.26786 2.28088 2.29128 2.29684 2.38266 2.51525 2.54777 2.57697 2.65128 2.70840 2.72075 2.78060 2.78820 2.84308 2.91336 24.89571 24.92182 24.92600 33.01178 1-A. Mulliken charges: 1 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 C N C C N H H H H Zr O O O C C C H H H H H H H H H -0.248734 -0.453474 -0.069780 -0.100444 -0.460889 0.250931 0.251629 0.457775 0.450976 1.616818 -0.511472 -0.543654 -0.511195 -0.356087 -0.350438 -0.355629 0.212777 0.215531 0.215685 0.214911 0.212216 0.218542 0.215486 0.212882 0.215637 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 11 12 13 14 15 16 C N C C N Zr O O O C C C -0.248734 0.004301 0.181151 0.151185 -0.009913 1.616818 -0.511472 -0.543654 -0.511195 0.287906 0.295231 0.288377 1.00000 4.6842 -0.2609 0.0023 4.6915 -43.7380 -61.7830 -76.9445 -1.2635 0.0233 -0.0548 17.0838 -0.9611 -16.1227 -1.2635 0.0233 -0.0548 77.4928 19.3128 1.1096 4.1393 -8.2417 -0.1437 -44.3955 -17.6481 -0.9486 -0.3166 -1600.4906 -906.1110 -836.9921 -10.5350 1.2344 -47.5002 -0.7192 -2.0309 0.8532 -404.1692 -505.7355 -307.2809 -0.8448 1.4044 38.4591 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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) 0 1-A -618.6925323 7.805E-9 2.327E-6 0.1995602 0.2169965 C01 [X(C6H13N2O3Zr1)] 1.843309 -0.0937076 0.0176191 -0.4904472 -0.0101811 -0.0020937 0.0219579 0.3160292 -0.019128 -0.004958 -0.0191726 -0.013561 -0.047177 0.0769853 -0.0040982 0.0853545 -0.4427594 0.0155537 -0.0039284 0.015123 -0.1868726 -0.1185 -0.1618138 0.0092256 0.1695455 0.1141318 -0.0087957 -0.0102806 -0.0105482 -0.0504415 -0.1256619 0.1741869 -0.0101201 -0.157753 0.1097878 -0.0106301 0.0086629 -0.0088557 -0.0615496 -0.0663043 -0.0459066 0.003013 -0.0586107 -0.4164965 0.0132289 0.0043985 0.0137964 -0.1785265 0.1042957 0.0115764 -0.0013787 0.0182026 0.1055213 0.0054645 -0.0017215 0.0054889 0.1966283 0.1043238 -0.0085379 -0.0001642 -0.0180009 0.1087227 0.0047569 0.0003598 0.004747 0.192867 0.244345 0.006725 -0.0004867 0.0131346 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