Gaussian 16 GINC-KIMIK2147 LMORAN ch3i-oh_6311+Gd AM64L-G16RevA.03 13-Jan-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 15 15 C1[X(CH4IO)] C1[X(CH4IO)] RB3LYP GenECP FOpt #p opt freq b3lyp/genecp scrf=(smd,solvent=dichloromethane) empiricaldispersion=gd3 scf=(maxcyc=1000,conver=8,nosym) 154.91457 -1 1 AuxInfo=1/0/N:1,7;5/CRV:;1.1/rA:7CHHHO1HI/rB:s1;s1;s1;;s5;s1;/rC:;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-5000.inp" -scrdir="/scratch/" mem=16000MB nprocshared=12 #p opt freq b3lyp/genecp scrf=(smd,solvent=dichloromethane) empiricald 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=9,74=-5,124=31/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,9=2,16=3,69=1/1 5/5=2,6=8,7=1000,38=5,53=9/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ch3i-oh_6311+Gd 1 2 3 4 5 6 7 12 1 1 1 16 1 127 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 126.9004000 0 1 1 1 0 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 4 5 2 3 4 7 5 5 5 6 1.0889 1.089 1.0889 2.1743 3.4202 3.4158 3.3976 0.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 2 2 2 3 3 4 1 1 1 2 2 3 3 4 1 1 1 1 1 1 2 3 4 5 5 5 5 5 3 4 7 4 7 7 5 5 5 3 4 4 6 6 111.3357 111.3679 107.483 111.3446 107.5006 107.5783 89.3253 89.5527 90.5149 30.507 30.5928 30.6097 153.6219 161.0124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A15 A16 2 2 5 5 6 6 3 3 -1 -2 184.1289 estimate D2E/DX2|estimate D2E/DX2 203.0076 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3 4 7 2 4 7 2 3 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 4 2 4 6 2 3 6 63.0475 -61.8718 -179.4681 -63.1869 61.7455 179.3395 62.5898 -62.3246 -179.8715 -31.4282 31.1424 31.4257 -31.0898 -171.5819 -31.144 31.0938 150.7826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 465 NPrTT= 1535 LenC2= 465 LenP2D= 1297. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 72 RedAO= T EigKep= 5.10D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Berny optimization. local minimum Step number 2 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00878 0.01631 0.02242 0.03066 0.03077 0.07175 0.07414 0.09392 0.09480 0.09540 0.11846 0.29606 0.30298 0.32573 0.50967 -7.29663596e-07 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2.05137 2.05127 2.05126 4.10511 6.46082 6.45244 6.41787 1.83246 1.94330 1.94385 1.87609 1.94326 1.87630 1.87721 1.55974 1.56382 1.58069 0.53095 0.53247 0.53272 2.68196 2.81046 3.21291 3.54171 1.10048 -1.07985 -3.13198 -1.10297 1.07769 3.12962 1.09250 -1.08786 -3.13923 -0.54836 0.54338 0.54837 -0.54257 -2.99334 -0.54341 0.54259 2.63017 -0.00005 -0.00007 -0.00006 0.00007 0.00002 0.00002 0.00001 -0.00027 -0.00003 -0.00004 0.00004 -0.00004 0.00004 0.00004 0.00005 0.00005 0.00006 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00000 -0.00005 0.00005 0.00000 0.00005 -0.00005 -0.00001 -0.00005 0.00005 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00019 0.00019 0.00019 0.00011 0.00007 0.00007 0.00008 0.00017 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00004 0.00004 0.00004 -0.00002 -0.00001 0.00002 0.00004 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00000 0.00000 0.00004 -0.00034 -0.00039 -0.00037 0.00049 0.00178 0.00169 0.00146 -0.00076 -0.00034 -0.00039 0.00045 -0.00035 0.00038 0.00033 0.00049 0.00054 0.00066 -0.00031 -0.00030 -0.00030 0.00063 0.00003 0.00033 -0.00045 -0.00044 0.00056 0.00010 0.00042 -0.00061 -0.00017 -0.00046 0.00053 0.00007 0.00001 -0.00002 -0.00000 0.00005 0.00045 0.00001 -0.00005 0.00118 -0.00016 -0.00020 -0.00018 0.00060 0.00185 0.00177 0.00153 -0.00059 -0.00034 -0.00039 0.00045 -0.00035 0.00038 0.00034 0.00047 0.00052 0.00063 -0.00026 -0.00026 -0.00026 0.00061 0.00002 0.00035 -0.00041 -0.00044 0.00056 0.00009 0.00042 -0.00061 -0.00016 -0.00046 0.00054 0.00007 0.00001 -0.00002 0.00000 0.00005 0.00042 0.00000 -0.00005 0.00123 2.05121 2.05107 2.05108 4.10570 6.46267 6.45421 6.41940 1.83187 1.94296 1.94346 1.87654 1.94291 1.87667 1.87755 1.56021 1.56434 1.58132 0.53069 0.53221 0.53246 2.68257 2.81048 3.21326 3.54130 1.10004 -1.07929 -3.13189 -1.10255 1.07709 3.12946 1.09203 -1.08732 -3.13916 -0.54835 0.54336 0.54837 -0.54252 -2.99293 -0.54340 0.54254 2.63140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000055 0.001752 0.000470 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.647875e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 4 5 2 3 4 7 5 5 5 6 1.0855 1.0855 1.0855 2.1723 3.4189 3.4145 3.3962 0.9697 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 2 2 2 3 3 4 1 1 1 2 2 3 3 4 1 1 1 1 1 1 2 3 4 5 5 5 5 5 3 4 7 4 7 7 5 5 5 3 4 4 6 6 111.3427 111.3743 107.4921 111.3404 107.5038 107.5561 89.3663 89.6006 90.5669 30.4211 30.5083 30.5224 153.665 161.0273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A15 2 5 6 3 -1 184.0861 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3 4 7 2 4 7 2 3 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 4 2 4 6 2 3 63.0531 -61.8708 -179.4493 -63.1956 61.7472 179.3139 62.5954 -62.3298 -179.8648 -31.4187 31.1335 31.4191 -31.087 -171.5059 -31.1349 31.0881 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 2 3 4 6 1 5 6-311+g* 7 S 2 1.00 7.2420000000e-01 4.6530000000e-01 -2.9731048000e+00 3.4827643000e+00 S 1 1.00 1.3360000000e-01 1.0000000000e+00 P 2 1.00 1.2900000000e+00 3.1800000000e-01 -2.0923770000e-01 1.1035347000e+00 P 1 1.00 1.0530000000e-01 1.0000000000e+00 P 1 1.00 3.0800000000e-02 1.0000000000e+00 D 1 1.00 2.9400000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 7 7 7 1.00e+00 60 F Grimme-D3 -0.0020258783 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 154.91457 AuxInfo=1/0/N:1,7;5/CRV:;1.1/rA:7CHHHO1HI/rB:s1;s1;s1;;s5;s1;/rC:;;;;;;; 0.000000 1.088941 0.000000 1.088975 1.798484 0.000000 1.088859 1.798733 1.798511 0.000000 3.577089 3.420158 3.415812 3.397566 0.000000 4.540090 4.377412 4.309089 4.329055 0.972836 0.000000 2.174276 2.708480 2.708759 2.709813 5.751272 6.713360 0.000000 CH4IO(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 154.91457 AuxInfo=1/0/N:1,7;5/CRV:;1.1/rA:7CHHHO1HI/rB:s1;s1;s1;;s5;s1;/rC:;;;;;;; 153.7780889 0.9334082 0.9333748 -18.96706 -10.18611 -0.80078 -0.72180 -0.61218 -0.41069 -0.41061 -0.33451 -0.29883 -0.24542 -0.24540 -0.16198 -0.16196 -0.02051 0.03027 0.06010 0.06013 0.06512 0.08384 0.09411 0.09418 0.14028 0.16145 0.16155 0.20425 0.20675 0.21065 0.26371 0.29608 0.37541 0.37557 0.44851 0.44857 0.47776 0.52108 0.52111 0.56059 0.56423 0.56472 0.59704 0.61911 0.61921 0.66736 0.70745 0.90422 1.12349 1.12365 1.17545 1.32717 1.32740 1.47842 1.61559 1.61564 1.64217 2.23916 2.42388 2.42399 2.45406 2.82815 2.93879 2.93966 2.98478 2.98486 3.11190 3.11208 3.47068 5.08516 5.08567 5.24238 11.82978 23.41823 49.91882 1-A. 18.2816 -0.3305 -0.0612 18.2847 -123.7676 -38.9702 -39.0326 2.0298 0.2673 0.0026 -56.5108 28.2866 28.2242 2.0298 0.2673 0.0026 462.7720 -0.4436 1.0085 33.1735 -11.9601 -1.1357 33.4611 -0.0915 -1.0460 -0.0157 -2910.0842 -72.6094 -72.7225 68.0339 6.5196 2.1164 -0.0226 -0.9732 0.0117 -287.2935 -288.7253 -24.1809 0.0546 1.6490 0.6246 0 0 0 0 0 0 0 154.91457 AuxInfo=1/0/N:1,7;5/CRV:;1.1/rA:7CHHHO1HI/rB:s1;s1;s1;;s5;s1;/rC:;;;;;;; 0.000000 1.085537 0.000000 1.085485 1.792865 0.000000 1.085479 1.793197 1.792792 0.000000 3.575654 3.418919 3.414485 3.396188 0.000000 4.535509 4.373264 4.305086 4.324709 0.969694 0.000000 2.172329 2.704625 2.704762 2.705516 5.747884 6.706821 0.000000 CH4IO(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 154.91457 AuxInfo=1/0/N:1,7;5/CRV:;1.1/rA:7CHHHO1HI/rB:s1;s1;s1;;s5;s1;/rC:;;;;;;; 154.7272702 0.9346403 0.9346071 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 75 75 75 75 75 MxSgAt= 7 MxSgA2= 7. Grimme-D3 -0.0020136460 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 465 NPrTT= 1535 LenC2= 465 LenP2D= 1301. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 72 RedAO= T EigKep= 5.04D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 75 75 75 75 75 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -126.955959672585 -126.117466014092 0.838493658493 -127.085283345654 -0.967817331561 -127.236434838640 -0.151151492986 -127.242433433085 -0.005998594445 -127.244572692050 -0.002139258964 -127.244793904762 -0.000221212712 -127.244800258724 -0.000006353963 -127.244800674124 -0.000000415399 -127.244800740703 -0.000000066579 -127.244800743802 -0.000000003099 -127.244800743849 -0.000000000047 -127.244800744 12 1.184582252246e+02 -3.906217352583e+02 9.902030342901e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2093684403 LenY= 2093678337 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 7.19252209e+00 -1.30041880e-01 -2.40916094e-02 1 2 3 4 5 6 7 6 1 1 1 8 1 53 -0.001352196 0.000000704 0.000048097 0.000554657 0.000955191 -0.002068025 0.000728592 -0.002306485 0.000210951 0.000542235 0.001343125 0.001830836 -0.003147619 0.000363246 -0.000289463 0.003104302 -0.000301760 0.000292395 -0.000429970 -0.000054021 -0.000024791 0.003147619 0.001359229 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -127.244825366678 -127.244826610579 -0.000001243901 -127.244833435129 -0.000006824550 -127.244834540636 -0.000001105507 -127.244834835123 -0.000000294487 -127.244834840815 -0.000000005692 -127.244834840904 -0.000000000089 -127.244834840907 -0.000000000003 -127.244834841 8 1.184784957789e+02 -3.907725260787e+02 9.908208618635e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2093684403 LenY= 2093678337 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /mnt/data/applications/G16/g16/l716.exe) PT244.500S 2020-01-13T19:19:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 C H H H O H I -0.828450 0.309088 0.309776 0.309727 -1.255630 0.274726 -0.119237 -1.00000 -18.96665 -10.18498 -0.80157 -0.72258 -0.61247 -0.41142 -0.41133 -0.33469 -0.29907 -0.24539 -0.24538 -0.16198 -0.16196 -0.02008 0.03032 0.06012 0.06014 0.06523 0.08401 0.09412 0.09420 0.14067 0.16227 0.16236 0.20450 0.20683 0.21116 0.26411 0.29620 0.37531 0.37547 0.44859 0.44864 0.47797 0.52113 0.52116 0.56151 0.56470 0.56510 0.59907 0.62040 0.62047 0.66841 0.70857 0.90506 1.12355 1.12370 1.17387 1.32695 1.32715 1.47861 1.61573 1.61576 1.64291 2.23979 2.42638 2.42654 2.45453 2.82902 2.93848 2.93936 2.98478 2.98486 3.11727 3.11739 3.47685 5.08530 5.08581 5.24506 11.83218 23.42076 49.91923 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 C H H H O H I -0.829557 0.309518 0.310234 0.310158 -1.257125 0.276215 -0.119443 -1.00000 7.18549034e+00 -1.29983714e-01 -2.62738204e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 18.2637 -0.3304 -0.0668 18.2668 -123.6124 -38.9623 -39.0250 2.0291 0.3003 0.0031 -56.4125 28.2376 28.1749 2.0291 0.3003 0.0031 461.6294 -0.3919 0.9945 33.1250 -11.9583 -1.3105 33.4129 -0.1454 -1.0388 -0.0188 -2901.9931 -72.5414 -72.6587 67.9760 7.5148 2.0409 -0.0235 -0.9155 0.0149 -286.8126 -288.2469 -24.1600 0.0712 1.6465 0.7011 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(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 -127.2448348 4.74E-9 1.211E-4 -41.6789959,20.7110044,20.9679916,-4.3233916,0.2624348,-0.0185197 C01 [X(C1H4I1O1)] 7.1719212 0.4608526 -0.0043919 0.000230415 0.000012686 -0.000008227 -0.000080912 0.000022398 -0.000082878 -0.000054726 -0.000121601 0.000010339 -0.000096524 0.000048325 0.000086160 -0.000333209 0.000112740 -0.000033690 0.000262555 -0.000052451 0.000038972 0.000072401 -0.000022096 -0.000010677 154.91457 AuxInfo=1/0/N:1,7;5/CRV:;1.1/rA:7CHHHO1HI/rB:s1;s1;s1;;s5;s1;/rC:;;;;;;; Gaussian 16 GINC-KIMIK2147 LMORAN ch3i-oh_6311+Gd AM64L-G16RevA.03 15 C1[X(CH4IO)] RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 154.91457 AuxInfo=1/0/N:1,7;5/CRV:;1.1/rA:7CHHHO1HI/rB:s1;s1;s1;;s5;s1;/rC:;;;;;;; ch3i-oh_6311+Gd Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 12 1 1 1 16 1 127 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 126.9004000 0 1 1 1 0 1 5 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5830.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-5001.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 4 5 2 3 4 7 5 5 5 6 1.0855 1.0855 1.0855 2.1723 3.4189 3.4145 3.3962 0.9697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 2 2 2 3 3 4 1 1 1 2 2 3 3 4 1 1 1 1 1 1 2 3 4 5 5 5 5 5 3 4 7 4 7 7 5 5 5 3 4 4 6 6 111.3427 111.3743 107.4921 111.3404 107.5038 107.5561 89.3663 89.6006 90.5669 30.4211 30.5083 30.5224 153.665 161.0273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A15 A16 2 2 5 5 6 6 3 3 -1 -2 184.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 202.925 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3 4 7 2 4 7 2 3 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 4 2 4 6 2 3 6 63.0531 -61.8708 -179.4493 -63.1956 61.7472 179.3139 62.5954 -62.3298 -179.8648 -31.4187 31.1335 31.4191 -31.087 -171.5059 -31.1349 31.0881 150.6978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00003 0.00009 0.00048 0.00059 0.00444 0.03341 0.05141 0.05329 0.06960 0.06980 0.13792 0.29163 0.29753 0.32122 0.48817 Angle between NR and scaled steps= 8.98 degrees. Angle between quadratic step and forces= 84.55 degrees. 1 2 3 4 0.02699603 0.00348275 0.00004275 0.00000005 0.00880281 0.00117019 0.00116856 0.00116856 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2.05137 2.05127 2.05126 4.10511 6.46082 6.45244 6.41787 1.83246 1.94330 1.94385 1.87609 1.94326 1.87630 1.87721 1.55974 1.56382 1.58069 0.53095 0.53247 0.53272 2.68196 2.81046 3.21291 3.54171 1.10048 -1.07985 -3.13198 -1.10297 1.07769 3.12962 1.09250 -1.08786 -3.13923 -0.54836 0.54338 0.54837 -0.54257 -2.99334 -0.54341 0.54259 2.63017 -0.00005 -0.00007 -0.00006 0.00007 0.00002 0.00002 0.00001 -0.00027 -0.00003 -0.00004 0.00004 -0.00004 0.00004 0.00004 0.00005 0.00005 0.00006 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00000 -0.00005 0.00005 0.00000 0.00005 -0.00005 -0.00001 -0.00005 0.00005 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 -0.00025 -0.00043 -0.00289 0.05310 -0.04636 -0.00056 -0.00060 -0.00117 0.00091 -0.00057 0.00063 0.00099 0.00299 -0.02426 0.02429 -0.00222 0.00174 -0.00058 0.07713 -0.02244 0.07491 -0.06157 0.02806 0.03014 0.02905 -0.01146 -0.01387 -0.01261 -0.01748 -0.01539 -0.01644 -0.00614 -0.00695 0.00623 -0.00051 0.06780 0.00674 0.00063 0.24429 -0.00070 0.00063 -0.00038 -0.00043 -0.00278 0.05301 -0.04636 -0.00056 -0.00071 -0.00121 0.00098 -0.00044 0.00060 0.00097 0.00296 -0.02428 0.02436 -0.00230 0.00159 -0.00070 0.08118 -0.02607 0.07888 -0.06085 0.02812 0.03014 0.02905 -0.01141 -0.01385 -0.01256 -0.01759 -0.01543 -0.01650 -0.00623 -0.00711 0.00613 -0.00052 0.06698 0.00687 0.00086 0.24139 2.05066 2.05189 2.05087 4.10468 6.45805 6.50545 6.37151 1.83189 1.94259 1.94264 1.87707 1.94281 1.87690 1.87817 1.56270 1.53955 1.60505 0.52865 0.53406 0.53201 2.76314 2.78438 3.29179 3.48086 1.12861 -1.04971 -3.10293 -1.11438 1.06384 3.11706 1.07491 -1.10329 3.12746 -0.55459 0.53627 0.55450 -0.54309 -2.92636 -0.53654 0.54345 2.87156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000055 0.107115 0.029163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.385397e-06 Grimme-D3 -0.0020136460 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.085537 0.000000 1.085485 1.792865 0.000000 1.085479 1.793197 1.792792 0.000000 3.575654 3.418919 3.414485 3.396188 0.000000 4.535509 4.373264 4.305086 4.324709 0.969694 0.000000 2.172329 2.704625 2.704762 2.705516 5.747884 6.706821 0.000000 CH4IO(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 154.91457 AuxInfo=1/0/N:1,7;5/CRV:;1.1/rA:7CHHHO1HI/rB:s1;s1;s1;;s5;s1;/rC:;;;;;;; 154.7272702 0.9346403 0.9346071 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 465 NPrTT= 1535 LenC2= 465 LenP2D= 1301. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 72 RedAO= T EigKep= 5.04D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 75 75 75 75 75 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -127.244834840907 -127.244834841 1 1.184784960594e+02 -3.907725260643e+02 9.908208589141e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2093684403 LenY= 2093678337 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. Defaulting to unpruned grid for atomic number 53. 2129 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14176342. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 3.20D-15 4.17D-09 XBig12= 6.57D+01 6.08D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.20D-15 4.17D-09 XBig12= 5.05D+00 5.58D-01. 21 vectors produced by pass 2 Test12= 3.20D-15 4.17D-09 XBig12= 5.48D-02 7.02D-02. 21 vectors produced by pass 3 Test12= 3.20D-15 4.17D-09 XBig12= 3.17D-04 4.87D-03. 21 vectors produced by pass 4 Test12= 3.20D-15 4.17D-09 XBig12= 6.06D-07 1.80D-04. 16 vectors produced by pass 5 Test12= 3.20D-15 4.17D-09 XBig12= 7.50D-10 7.29D-06. 4 vectors produced by pass 6 Test12= 3.20D-15 4.17D-09 XBig12= 7.41D-13 2.00D-07. 2 vectors produced by pass 7 Test12= 3.20D-15 4.17D-09 XBig12= 7.51D-16 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 127 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.421 -0.878 57.566 0.114 -0.012 57.627 96.251 -0.387 57.592 0.199 -0.005 57.586 (Enter /mnt/data/applications/G16/g16/l716.exe) PT321.500S 2020-01-13T19:20:16.000+01:00 -18.96665 -10.18498 -0.80157 -0.72258 -0.61247 -0.41142 -0.41133 -0.33469 -0.29907 -0.24539 -0.24538 -0.16198 -0.16196 -0.02008 0.03032 0.06012 0.06014 0.06523 0.08401 0.09412 0.09420 0.14067 0.16227 0.16236 0.20450 0.20683 0.21116 0.26411 0.29620 0.37531 0.37547 0.44859 0.44864 0.47797 0.52113 0.52116 0.56151 0.56470 0.56510 0.59907 0.62040 0.62047 0.66841 0.70857 0.90506 1.12355 1.12370 1.17387 1.32695 1.32715 1.47861 1.61573 1.61576 1.64291 2.23979 2.42638 2.42654 2.45453 2.82902 2.93848 2.93936 2.98478 2.98486 3.11727 3.11739 3.47685 5.08530 5.08581 5.24506 11.83218 23.42076 49.91923 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 C H H H O H I -0.829557 0.309518 0.310234 0.310158 -1.257125 0.276215 -0.119443 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 C O I 0.100353 -0.980910 -0.119443 -1.00000 7.18549071e+00 -1.29983712e-01 -2.62738223e-02 8.94206979e+01 -8.78365687e-01 5.75661887e+01 1.13978814e-01 -1.18824663e-02 5.76267734e+01 -58.3185 -6.6875 0.0005 0.0006 0.0008 8.0353 69.8168 73.9710 96.1568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.3976 68.5972 94.6333 98.6379 146.8005 515.0816 907.9421 910.1271 1291.6867 1460.2141 1462.0951 3093.6975 3208.3012 3209.6387 3688.6887 2.5236 2.5225 1.2507 1.1923 9.4684 5.3008 1.1229 1.1232 1.1369 1.0623 1.0613 1.0253 1.1109 1.1111 1.0672 0.0062 0.0070 0.0066 0.0068 0.1202 0.8286 0.5454 0.5482 1.1176 1.3345 1.3367 5.7816 6.7370 6.7440 8.5555 0.4927 0.7082 203.9361 202.9516 54.9838 27.1463 15.1605 15.8034 91.6356 10.7552 10.3631 15.5389 0.5293 0.5736 75.6075 -0.00 0.12 0.32 -0.03 0.12 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-0.00 0.00 0.00 -0.00 -0.07 -0.00 -0.25 0.08 0.39 0.25 0.08 -0.38 -0.00 0.75 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.15 0.38 0.52 0.14 -0.39 0.53 -0.29 -0.00 -0.14 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.00 0.00 -0.15 0.49 -0.28 -0.16 -0.48 -0.28 -0.16 -0.00 0.55 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 0.02 -0.21 0.63 -0.37 0.18 0.51 0.31 0.04 -0.01 -0.15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.10 0.07 -0.23 0.12 0.15 0.44 0.24 -0.23 -0.00 0.77 -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 -0.06 -0.01 -0.00 0.99 0.16 0.01 -0.00 -0.00 0.00 6 1 1 1 8 1 53 298.150 1.00000 1 2 3 4 5 6 7 6 1 1 1 8 1 53 12.00000 1.00783 1.00783 1.00783 15.99491 1.00783 126.90040 158.92661 11.66402 1930.94743 1931.01590 1.0 0.00144 1.3E-4 -0.00144 0.99999 0.00366 -1.3E-4 -0.00366 0.99999 asymmetric 1 7.42574 0.04486 0.04485 154.72727 0.93464 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0.787497e+08 7.896249 18.181785 0.746531e+05 4.873048 11.220607 ch3i-oh_6311+Gd ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 18.2637 -0.3304 -0.0668 18.2668 -123.6124 -38.9623 -39.0250 2.0291 0.3003 0.0031 -56.4125 28.2376 28.1749 2.0291 0.3003 0.0031 461.6294 -0.3919 0.9945 33.1249 -11.9583 -1.3105 33.4129 -0.1454 -1.0388 -0.0188 -2901.9931 -72.5414 -72.6587 67.9760 7.5148 2.0409 -0.0235 -0.9155 0.0149 -286.8126 -288.2469 -24.1600 0.0712 1.6465 0.7011 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -127.2448348 1.521E-9 1.211E-4 0.0460658 0.0529717 -41.6789953,20.711004,20.9679912,-4.3233916,0.2624346,-0.0185197 C01 [X(C1H4I1O1)] 7.1719215 0.4608526 -0.0043919 0.8789025 0.0463113 0.0001484 0.0374481 -0.0410163 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