Gaussian 09 GINC-G10 YOSHIMITSU Title Card Required AM64L-G09RevD.01 1-Jan-2022 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 24 24 C1[X(CH3Br4OSn)] C1[X(CH3Br4OSn)] RM062X GenECP FOpt #p opt freq genecp scrf=(smd,solvent=ch2cl2) m062x integral=ultrafine 466.3361 -1 1 AuxInfo=1/1/N:2,1;7;8;9;10;6/CRV:2-1;;;;;/rA:10OCHHHSn5BrBrBrBr/rB:s1;s2;s2;s2;s1;s6;s6;s6;s6;/rC:;;;;;;;;;; /opt/g09/g09 Output=YH_P05_J005_MeOSnBr4.log chk=YH_P05_J005_MeOSnBr4.chk nprocshared=8 mem=8GB #p opt freq genecp scrf=(smd,solvent=ch2cl2) m062x integral=ultrafine 1/14=-1,18=20,19=15,26=4,38=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=-55,75=-5/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=4/3(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=-55,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 16 12 1 1 1 118 79 79 79 79 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 0 0 1 1 1 0 3 3 3 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /opt/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 2 2 6 6 6 6 2 6 3 4 5 7 8 9 10 1.4165 2.0072 1.0973 1.0987 1.1011 2.6332 2.573 2.5746 2.5493 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 1 1 1 3 3 4 1 1 1 7 7 7 8 8 9 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 3 4 5 4 5 5 8 9 10 8 9 10 9 10 10 121.1341 108.1429 112.1503 113.0907 107.9796 107.2069 108.0415 90.604 92.0039 87.051 89.9637 89.916 90.5298 117.9779 120.6705 121.3498 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 A17 A18 1 1 6 6 7 7 8 8 -1 -2 180.5677 estimate D2E/DX2|estimate D2E/DX2 182.4761 D1 D2 D3 D4 D5 D6 6 6 6 2 2 2 1 1 1 1 1 1 2 2 2 6 6 6 3 4 5 8 9 10 163.4395 -77.6068 44.8771 -67.4795 50.5427 171.8393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 43 100 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. Berny optimization. local minimum Step number 22 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00062918 0.00000021 0.00000020 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 2.65999 3.79307 2.06878 2.07338 2.07461 4.97690 4.86155 4.86403 4.82582 2.11509 1.88228 1.96062 1.96512 1.88367 1.87873 1.89008 1.60261 1.60447 1.50979 1.57172 1.56685 1.57222 2.03792 2.11371 2.13155 3.17433 3.19143 3.05062 -1.15900 0.98047 -1.04737 0.99230 3.12295 -0.00020 -0.00001 0.00003 0.00008 0.00012 0.00004 -0.00008 -0.00006 -0.00001 0.00021 0.00002 0.00001 0.00015 -0.00006 -0.00006 -0.00007 0.00012 -0.00009 -0.00007 -0.00013 0.00007 0.00009 0.00010 0.00005 -0.00015 -0.00001 -0.00001 0.00005 -0.00001 0.00002 -0.00005 0.00006 -0.00009 -0.00016 -0.00002 0.00001 0.00006 0.00001 -0.00007 -0.00004 0.00003 0.00008 0.00018 -0.00020 -0.00008 0.00002 0.00016 0.00008 0.00004 -0.00005 0.00044 -0.00009 -0.00011 -0.00036 0.00017 0.00002 0.00005 -0.00007 -0.00016 0.00001 -0.00073 -0.00071 -0.00071 -0.00009 -0.00005 -0.00014 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 -0.00016 -0.00002 0.00001 0.00006 0.00001 -0.00007 -0.00004 0.00003 0.00008 0.00018 -0.00020 -0.00008 0.00002 0.00016 0.00008 0.00004 -0.00005 0.00044 -0.00009 -0.00011 -0.00036 0.00017 0.00002 0.00005 -0.00007 -0.00016 0.00001 -0.00073 -0.00071 -0.00071 -0.00009 -0.00005 -0.00014 2.65984 3.79305 2.06879 2.07344 2.07463 4.97683 4.86152 4.86406 4.82589 2.11527 1.88208 1.96053 1.96514 1.88382 1.87881 1.89012 1.60256 1.60491 1.50970 1.57161 1.56648 1.57239 2.03794 2.11376 2.13148 3.17416 3.19144 3.04989 -1.15971 0.97976 -1.04746 0.99224 3.12280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000089 0.001787 0.000629 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.099783e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 2 2 6 6 6 6 2 6 3 4 5 7 8 9 10 1.4076 2.0072 1.0948 1.0972 1.0978 2.6337 2.5726 2.5739 2.5537 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 1 1 1 3 3 4 1 1 1 7 7 7 8 8 9 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 3 4 5 4 5 5 8 9 10 8 9 10 9 10 10 121.1858 107.8467 112.335 112.5932 107.9261 107.6432 108.2939 91.8228 91.9293 86.5049 90.0528 89.7736 90.0816 116.7644 121.1067 122.1288 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 A17 1 6 7 8 -1 181.8756 -DE/DX|=|0.0 D1 D2 D3 D4 D5 6 6 6 2 2 1 1 1 1 1 2 2 2 6 6 3 4 5 8 9 174.7877 -66.4058 56.1771 -60.0098 56.8545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 (5D, 7F) 2 3 4 5 1 7 8 9 10 6-311G** 6 SDD 1 8 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 50 4 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 1.9697250 0.9723750 67.92534700 -7.47854600 0.00000000 0.00000000 P - G 2 2 1.9992100 0.9990420 56.60288000 -2.16177600 0.00000000 0.00000000 D - G 2 0.5003610 2.57633600 0.00000000 F - G 2 1.2308800 -10.10925300 0.00000000 7 35 No pseudopotential on this center. 8 35 No pseudopotential on this center. 9 35 No pseudopotential on this center. 10 35 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 10 10 10 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 466.3361 AuxInfo=1/1/N:2,1;7;8;9;10;6/CRV:2-1;;;;;/rA:10OCHHHSn5BrBrBrBr/rB:s1;s2;s2;s2;s1;s6;s6;s6;s6;/rC:;;;;;;;;;; 0.000000 1.416543 0.000000 2.044164 1.097273 0.000000 2.094629 1.098739 1.776381 0.000000 2.107749 1.101148 1.769575 1.780214 0.000000 2.007178 2.995919 3.910374 3.386116 3.137118 0.000000 4.639287 5.531929 6.502694 5.777732 5.436277 2.633228 0.000000 3.279947 3.654427 4.330784 4.432793 3.056523 2.573016 3.680452 0.000000 3.319440 3.483110 4.532968 3.024750 3.653048 2.574591 3.680019 4.411851 0.000000 3.162483 4.568080 5.098660 4.998850 5.107472 2.549321 3.681994 4.450999 4.467325 0.000000 CH3Br4OSn(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 466.3361 AuxInfo=1/1/N:2,1;7;8;9;10;6/CRV:2-1;;;;;/rA:10OCHHHSn5BrBrBrBr/rB:s1;s2;s2;s2;s1;s6;s6;s6;s6;/rC:;;;;;;;;;; 0.3489042 0.3353614 0.3164791 -485.29265 -485.29211 -485.29120 -485.27833 -63.28530 -63.28477 -63.28385 -63.27095 -57.11212 -57.11152 -57.11061 -57.11052 -57.11027 -57.11001 -57.10979 -57.10909 -57.10887 -57.09775 -57.09606 -57.09606 -19.57473 -10.54920 -8.97205 -8.97150 -8.97057 -8.95762 -6.79802 -6.79720 -6.79629 -6.79120 -6.79072 -6.79026 -6.78993 -6.78979 -6.78899 -6.78341 -6.77640 -6.77638 -2.82948 -2.82867 -2.82776 -2.82753 -2.82680 -2.82668 -2.82608 -2.82589 -2.82516 -2.82076 -2.82074 -2.82048 -2.82046 -2.81953 -2.81951 -2.81483 -2.81262 -2.81260 -2.80650 -2.80650 -1.06978 -0.83107 -0.81322 -0.81176 -0.79486 -0.73024 -0.55330 -0.48619 -0.48022 -0.46283 -0.39469 -0.39062 -0.35817 -0.33518 -0.33338 -0.33015 -0.32994 -0.32149 -0.32013 -0.30975 -0.30649 -0.29926 -0.29863 -0.05283 0.05375 0.05482 0.11846 0.12499 0.17505 0.18263 0.24623 0.30934 0.31636 0.32145 0.32692 0.33513 0.34162 0.34946 0.35990 0.36880 0.37462 0.39102 0.40918 0.41847 0.43343 0.46870 0.48778 0.50784 0.51645 0.55943 0.57326 0.58160 0.60703 0.62391 0.64353 0.65148 0.68895 0.69424 0.69897 0.71187 0.71314 0.71508 0.72092 0.72405 0.72596 0.73712 0.75602 0.75622 0.78160 0.79524 0.82631 0.84564 0.84843 0.88313 0.89363 0.91179 0.96033 0.98933 1.03021 1.10902 1.18396 1.42657 1.52190 1.53757 1.55577 1.57973 1.66934 1.71513 1.73622 1.93356 1.95655 1.95877 1.96862 1.97033 1.97261 1.98144 1.98700 2.00098 2.01658 2.02129 2.04004 2.08492 2.15224 2.15744 2.37323 2.45873 2.48394 2.52495 2.55252 2.81328 2.95534 2.99063 3.01827 3.21825 3.25917 3.82017 3.84540 4.03005 4.30986 4.31333 4.31631 4.31807 4.31960 4.32283 4.32676 4.32756 4.32908 4.33303 4.33848 4.34437 4.35016 4.37107 4.37275 4.37992 4.40132 4.40237 4.40497 4.42030 5.05168 5.09719 5.59450 6.56829 6.66008 6.66792 6.71114 7.57009 7.59073 7.59281 7.59590 7.59648 7.59961 7.60549 7.61498 7.62311 7.63652 7.63793 7.65588 13.95405 23.95612 48.16622 48.23036 48.23655 48.27137 49.98982 290.73710 290.74355 290.74622 290.75369 290.75400 290.75713 290.76007 290.77004 290.77625 290.80066 290.80194 290.819321020 .658141020 .74195 1020.749901020 .79096 1-A. 1.8877 -0.0821 0.5430 1.9660 -117.1476 -121.1255 -124.5546 0.0467 1.0268 -0.1456 3.7950 -0.1829 -3.6121 0.0467 1.0268 -0.1456 -0.7016 -6.2286 -15.9867 -19.1490 3.7247 3.3084 6.1986 1.6971 1.4313 -1.7183 -1547.4109 -1338.4503 -1353.8267 1.7592 -24.2349 -2.8209 -2.8994 -44.5196 2.5109 -486.8682 -474.7524 -439.9222 0.4765 -15.0807 0.7826 0 0 0 0 0 0 0 0 0 0 466.3361 AuxInfo=1/1/N:2,1;7;8;9;10;6/CRV:2-1;;;;;/rA:10OCHHHSn5BrBrBrBr/rB:s1;s2;s2;s2;s1;s6;s6;s6;s6;/rC:;;;;;;;;;; 0.000000 1.407607 0.000000 2.030856 1.094753 0.000000 2.087817 1.097184 1.772484 0.000000 2.091409 1.097839 1.769824 1.779114 0.000000 2.007204 2.989355 3.916719 3.284138 3.204377 0.000000 4.638843 5.534979 6.522668 5.652815 5.549599 2.633663 0.000000 3.312967 3.592625 4.439255 4.173676 2.960816 2.572623 3.683349 0.000000 3.316905 3.556408 4.510931 2.978764 3.965416 2.573933 3.675288 4.382622 0.000000 3.150450 4.554514 5.054751 5.043383 5.056276 2.553711 3.671072 4.464092 4.487542 0.000000 CH3Br4OSn(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 466.3361 AuxInfo=1/1/N:2,1;7;8;9;10;6/CRV:2-1;;;;;/rA:10OCHHHSn5BrBrBrBr/rB:s1;s2;s2;s2;s1;s6;s6;s6;s6;/rC:;;;;;;;;;; 0.3512101 0.3332422 0.3166112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 10 MxSgA2= 10. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 10 MxSgA2= 10. 1 7.42685686e-01 -3.23157673e-02 2.13614924e-01 1 2 3 4 5 6 7 8 9 10 8 6 1 1 1 50 35 35 35 35 0.006173060 -0.000872411 0.000528808 -0.003036707 0.000501955 -0.000301135 -0.001294697 -0.000450186 -0.001185302 -0.001213250 0.001308667 0.000121343 -0.001103638 -0.000762983 0.000814588 0.000802483 0.000310630 0.000206911 -0.000239057 -0.000134318 0.000068614 0.000212451 -0.000180625 -0.000210222 -0.000078344 0.000132906 -0.000301365 -0.000222301 0.000146365 0.000257759 0.006173060 0.001401137 (Enter /opt/g09/l716.exe) Closed 1 1 1 -10415.5090463751 -10415.5090463756 -0.000000000487 -10415.5090463756 0.000000000004 -10415.5090463757 -0.000000000058 -10415.5090464 4 1.040099403789e+04 -2.782734600447e+04 5.555973011987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=412769419. IVT= 212946 IEndB= 212946 NGot= 1073741824 MDV= 669069418 LenX= 669069418 LenY= 669005473 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. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /opt/g09/l716.exe) PT8264.299S Sat Jan 1 11:29:51 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O C H H H Sn Br Br Br Br -0.701450 -0.188539 0.136301 0.130697 0.120535 1.302745 -0.477313 -0.443239 -0.445726 -0.434011 -1.00000 -485.29235 -485.29218 -485.29196 -485.27813 -63.28500 -63.28483 -63.28460 -63.27075 -57.11176 -57.11159 -57.11142 -57.11024 -57.11007 -57.11003 -57.10986 -57.10983 -57.10957 -57.09755 -57.09587 -57.09586 -19.57577 -10.54749 -8.97173 -8.97156 -8.97134 -8.95742 -6.79745 -6.79730 -6.79726 -6.79093 -6.79077 -6.79051 -6.79018 -6.79001 -6.78955 -6.78321 -6.77622 -6.77617 -2.82892 -2.82876 -2.82874 -2.82703 -2.82686 -2.82683 -2.82634 -2.82616 -2.82596 -2.82070 -2.82068 -2.82054 -2.82052 -2.82007 -2.82004 -2.81464 -2.81243 -2.81239 -2.80630 -2.80630 -1.07375 -0.83119 -0.81296 -0.81239 -0.79471 -0.73040 -0.55433 -0.48853 -0.48217 -0.46432 -0.39466 -0.39099 -0.35779 -0.33411 -0.33304 -0.33082 -0.33019 -0.32176 -0.32095 -0.31059 -0.30648 -0.29924 -0.29836 -0.05303 0.05274 0.05535 0.11841 0.12566 0.17620 0.18742 0.24783 0.31203 0.31563 0.31684 0.32773 0.33420 0.34218 0.35330 0.35817 0.37226 0.38043 0.38860 0.41171 0.41813 0.43452 0.46866 0.48495 0.50707 0.51759 0.55920 0.56994 0.58788 0.60464 0.62947 0.64376 0.65764 0.68899 0.69322 0.69536 0.71232 0.71255 0.71504 0.71930 0.72383 0.72505 0.73425 0.75609 0.75734 0.76933 0.79418 0.82230 0.84357 0.84949 0.88291 0.90178 0.90894 0.96474 1.00152 1.02709 1.10412 1.18620 1.42739 1.52833 1.53386 1.54742 1.57057 1.67158 1.72392 1.73117 1.93367 1.95660 1.95831 1.96810 1.97069 1.97260 1.98191 1.98711 2.00740 2.01746 2.02218 2.03861 2.07751 2.15410 2.15828 2.37749 2.45628 2.47980 2.52983 2.54573 2.81703 2.95578 2.99199 3.03214 3.22167 3.26925 3.83009 3.85170 4.03381 4.30967 4.31233 4.31683 4.31835 4.31880 4.32101 4.32702 4.32776 4.32872 4.33411 4.33728 4.34125 4.34925 4.37118 4.37177 4.38033 4.40036 4.40166 4.40567 4.42041 5.05445 5.09558 5.60765 6.56509 6.65268 6.67380 6.71362 7.57056 7.58979 7.59306 7.59601 7.59665 7.59967 7.60490 7.61471 7.62537 7.63642 7.63879 7.65617 13.97229 23.96446 48.16409 48.22494 48.24100 48.27311 49.98869 290.73767 290.74198 290.74677 290.75377 290.75448 290.75761 290.75951 290.76946 290.77921 290.80014 290.80294 290.819781020 .655521020 .73520 1020.755351020 .79305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O C H H H Sn Br Br Br Br -0.695114 -0.192873 0.136394 0.127518 0.124426 1.302579 -0.477822 -0.442773 -0.444941 -0.437395 -1.00000 7.46808711e-01 3.45305093e-02 2.49839179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8982 0.0878 0.6350 2.0035 -117.6333 -120.9237 -124.3676 0.2714 1.4272 -0.3278 3.3416 0.0512 -3.3928 0.2714 1.4272 -0.3278 -0.5763 -2.1374 -15.2257 -19.5222 1.8480 2.2475 7.4675 -0.7505 1.1599 2.0246 -1555.5492 -1323.9706 -1360.6134 -1.8356 -25.2036 -5.3188 -4.0245 -40.7150 -5.5641 -485.1223 -476.3472 -439.9730 0.1813 -15.8277 -0.3867 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -10415.5090464 3.445E-9 1.091E-4 2.5492509,0.0689756,-2.6182265,0.1706734,0.885747,0.036417 C01 [X(C1H3Br4O1Sn1)] 0.7550187 0.0322298 0.2241499 0.000223058 0.000012845 -0.000074521 -0.000463945 0.000004283 0.000069081 0.000046110 0.000003391 0.000024516 0.000065125 -0.000053632 -0.000003303 0.000143369 0.000071780 -0.000034978 0.000078621 0.000079404 -0.000002659 0.000001119 0.000008281 -0.000054599 -0.000063139 -0.000079022 -0.000043400 -0.000058462 -0.000010499 0.000105030 0.000028143 -0.000036833 0.000014834 466.3361 AuxInfo=1/1/N:2,1;7;8;9;10;6/CRV:2-1;;;;;/rA:10OCHHHSn5BrBrBrBr/rB:s1;s2;s2;s2;s1;s6;s6;s6;s6;/rC:;;;;;;;;;; Gaussian 09 GINC-G10 YOSHIMITSU Title Card Required AM64L-G09RevD.01 24 C1[X(CH3Br4OSn)] RM062X GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/GenECP Freq 0 0 0 0 0 0 0 0 0 0 466.3361 AuxInfo=1/1/N:2,1;7;8;9;10;6/CRV:2-1;;;;;/rA:10OCHHHSn5BrBrBrBr/rB:s1;s2;s2;s2;s1;s6;s6;s6;s6;/rC:;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 16 12 1 1 1 118 79 79 79 79 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 0 0 1 1 1 0 3 3 3 3 (Enter /opt/g09/l101.exe) Structure from the checkpoint file: "YH_P05_J005_MeOSnBr4.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 2 2 6 6 6 6 2 6 3 4 5 7 8 9 10 1.4076 2.0072 1.0948 1.0972 1.0978 2.6337 2.5726 2.5739 2.5537 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 1 1 1 3 3 4 1 1 1 7 7 7 8 8 9 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 3 4 5 4 5 5 8 9 10 8 9 10 9 10 10 121.1858 107.8467 112.335 112.5932 107.9261 107.6432 108.2939 91.8228 91.9293 86.5049 90.0528 89.7736 90.0816 116.7644 121.1067 122.1288 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 A17 A18 1 1 6 6 7 7 8 8 -1 -2 181.8756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.8556 D1 D2 D3 D4 D5 D6 6 6 6 2 2 2 1 1 1 1 1 1 2 2 2 6 6 6 3 4 5 8 9 10 174.7877 -66.4058 56.1771 -60.0098 56.8545 178.9316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00074 0.00558 0.01608 0.02409 0.05449 0.06204 0.06476 0.08666 0.08808 0.09441 0.12102 0.12510 0.12794 0.13883 0.17882 0.18562 0.18686 0.19281 0.20519 0.28510 0.32670 0.33128 0.33736 0.39751 Angle between quadratic step and forces= 72.29 degrees. 1 2 3 0.01258268 0.00008310 0.00000000 0.00008024 0.00000335 0.00000335 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 2.65999 3.79307 2.06878 2.07338 2.07461 4.97690 4.86155 4.86403 4.82582 2.11509 1.88228 1.96062 1.96512 1.88367 1.87873 1.89008 1.60261 1.60447 1.50979 1.57172 1.56685 1.57222 2.03792 2.11371 2.13155 3.17433 3.19143 3.05062 -1.15900 0.98047 -1.04737 0.99230 3.12295 -0.00020 -0.00001 0.00003 0.00008 0.00012 0.00004 -0.00008 -0.00006 -0.00001 0.00021 0.00002 0.00001 0.00015 -0.00006 -0.00006 -0.00007 0.00012 -0.00009 -0.00007 -0.00013 0.00007 0.00009 0.00010 0.00005 -0.00015 -0.00001 -0.00001 0.00005 -0.00001 0.00002 -0.00005 0.00006 -0.00009 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 -0.00120 -0.00013 0.00018 0.00053 0.00031 0.00084 0.00048 -0.00151 -0.00105 0.00139 0.00047 0.00094 0.00043 -0.00147 -0.00013 -0.00038 -0.00160 -0.00011 0.00088 -0.00267 0.00129 0.00169 0.00672 0.00398 -0.01070 -0.00426 -0.00044 0.01816 0.01722 0.01776 0.00132 0.00796 -0.00276 -0.00120 -0.00013 0.00018 0.00053 0.00031 0.00084 0.00048 -0.00151 -0.00105 0.00139 0.00047 0.00094 0.00043 -0.00147 -0.00013 -0.00038 -0.00159 -0.00010 0.00088 -0.00266 0.00130 0.00170 0.00672 0.00398 -0.01070 -0.00426 -0.00045 0.01816 0.01722 0.01776 0.00132 0.00796 -0.00276 2.65879 3.79293 2.06896 2.07391 2.07492 4.97774 4.86203 4.86252 4.82476 2.11648 1.88275 1.96156 1.96555 1.88220 1.87860 1.88971 1.60101 1.60437 1.51068 1.56905 1.56814 1.57392 2.04464 2.11769 2.12085 3.17007 3.19099 3.06878 -1.14178 0.99823 -1.04605 1.00025 3.12019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000089 0.027819 0.012582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.747475e-06 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.407607 0.000000 2.030856 1.094753 0.000000 2.087817 1.097184 1.772484 0.000000 2.091409 1.097839 1.769824 1.779114 0.000000 2.007204 2.989355 3.916719 3.284138 3.204377 0.000000 4.638843 5.534979 6.522668 5.652815 5.549599 2.633663 0.000000 3.312967 3.592625 4.439255 4.173676 2.960816 2.572623 3.683349 0.000000 3.316905 3.556408 4.510931 2.978764 3.965416 2.573933 3.675288 4.382622 0.000000 3.150450 4.554514 5.054751 5.043383 5.056276 2.553711 3.671072 4.464092 4.487542 0.000000 CH3Br4OSn(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 466.3361 AuxInfo=1/1/N:2,1;7;8;9;10;6/CRV:2-1;;;;;/rA:10OCHHHSn5BrBrBrBr/rB:s1;s2;s2;s2;s1;s6;s6;s6;s6;/rC:;;;;;;;;;; 0.3512101 0.3332422 0.3166112 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -10415.5090463756 -10415.5090464 1 1.040099403527e+04 -2.782734600733e+04 5.555973017457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=412769419. IVT= 212946 IEndB= 212946 NGot= 1073741824 MDV= 669069418 LenX= 669069418 LenY= 669005473 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. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111 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. MDV= 1073741482 using IRadAn= 1. Defaulting to unpruned grid for atomic number 50. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=412561370. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.85D-14 3.03D-09 XBig12= 7.79D+01 4.07D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.85D-14 3.03D-09 XBig12= 7.66D+00 5.83D-01. 30 vectors produced by pass 2 Test12= 3.85D-14 3.03D-09 XBig12= 2.86D-01 1.51D-01. 30 vectors produced by pass 3 Test12= 3.85D-14 3.03D-09 XBig12= 2.11D-02 2.58D-02. 30 vectors produced by pass 4 Test12= 3.85D-14 3.03D-09 XBig12= 2.42D-04 3.73D-03. 30 vectors produced by pass 5 Test12= 3.85D-14 3.03D-09 XBig12= 1.26D-06 1.83D-04. 25 vectors produced by pass 6 Test12= 3.85D-14 3.03D-09 XBig12= 4.34D-09 1.13D-05. 4 vectors produced by pass 7 Test12= 3.85D-14 3.03D-09 XBig12= 1.41D-11 1.01D-06. 3 vectors produced by pass 8 Test12= 3.85D-14 3.03D-09 XBig12= 7.85D-14 6.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.93D-15 Solved reduced A of dimension 212 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.511 0.460 134.235 5.637 0.998 139.518 145.937 -0.147 139.906 -0.061 0.673 143.465 (Enter /opt/g09/l716.exe) PT2140.500S Sat Jan 1 11:34:28 2022 -485.29235 -485.29218 -485.29196 -485.27813 -63.28500 -63.28483 -63.28460 -63.27075 -57.11176 -57.11159 -57.11142 -57.11024 -57.11007 -57.11003 -57.10986 -57.10983 -57.10957 -57.09755 -57.09587 -57.09586 -19.57577 -10.54749 -8.97173 -8.97156 -8.97134 -8.95742 -6.79745 -6.79730 -6.79726 -6.79093 -6.79077 -6.79051 -6.79018 -6.79001 -6.78955 -6.78321 -6.77622 -6.77617 -2.82892 -2.82876 -2.82874 -2.82703 -2.82686 -2.82683 -2.82634 -2.82616 -2.82596 -2.82070 -2.82068 -2.82054 -2.82052 -2.82007 -2.82004 -2.81464 -2.81243 -2.81239 -2.80630 -2.80630 -1.07375 -0.83119 -0.81296 -0.81239 -0.79471 -0.73040 -0.55433 -0.48853 -0.48217 -0.46432 -0.39466 -0.39099 -0.35779 -0.33411 -0.33304 -0.33082 -0.33019 -0.32176 -0.32095 -0.31059 -0.30648 -0.29924 -0.29836 -0.05303 0.05274 0.05535 0.11841 0.12566 0.17620 0.18742 0.24783 0.31203 0.31563 0.31684 0.32773 0.33420 0.34218 0.35330 0.35817 0.37226 0.38043 0.38860 0.41171 0.41813 0.43452 0.46866 0.48495 0.50707 0.51759 0.55920 0.56994 0.58788 0.60464 0.62947 0.64376 0.65764 0.68899 0.69322 0.69536 0.71232 0.71255 0.71504 0.71930 0.72383 0.72505 0.73425 0.75609 0.75734 0.76933 0.79418 0.82230 0.84357 0.84949 0.88291 0.90178 0.90894 0.96474 1.00152 1.02709 1.10412 1.18620 1.42739 1.52833 1.53386 1.54742 1.57057 1.67158 1.72392 1.73117 1.93367 1.95660 1.95831 1.96810 1.97069 1.97260 1.98191 1.98711 2.00740 2.01746 2.02218 2.03861 2.07751 2.15410 2.15828 2.37749 2.45628 2.47980 2.52983 2.54573 2.81703 2.95579 2.99199 3.03214 3.22167 3.26925 3.83009 3.85170 4.03381 4.30967 4.31233 4.31683 4.31835 4.31880 4.32101 4.32702 4.32776 4.32872 4.33411 4.33728 4.34125 4.34925 4.37118 4.37177 4.38033 4.40036 4.40166 4.40567 4.42041 5.05445 5.09558 5.60765 6.56509 6.65268 6.67380 6.71362 7.57056 7.58979 7.59306 7.59601 7.59665 7.59967 7.60490 7.61471 7.62537 7.63642 7.63879 7.65617 13.97229 23.96446 48.16409 48.22494 48.24100 48.27311 49.98869 290.73767 290.74198 290.74677 290.75377 290.75448 290.75761 290.75951 290.76946 290.77921 290.80014 290.80294 290.819781020 .655521020 .73520 1020.755351020 .79305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O C H H H Sn Br Br Br Br -0.695114 -0.192872 0.136394 0.127518 0.124426 1.302579 -0.477822 -0.442773 -0.444941 -0.437395 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 7 8 9 10 O C Sn Br Br Br Br -0.695114 0.195466 1.302579 -0.477822 -0.442773 -0.444941 -0.437395 -1.00000 7.46809107e-01 3.45306455e-02 2.49840006e-01 1.45511036e+02 4.59520830e-01 1.34234549e+02 5.63671888e+00 9.97816052e-01 1.39517637e+02 -14.1198 -6.1857 -0.0039 0.0079 0.0095 10.9798 26.7223 39.6912 41.8334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7212 38.5737 41.1666 95.7203 97.2038 110.1854 124.6348 128.6975 157.1521 197.3297 202.5406 229.0671 237.7415 296.7369 517.4669 1089.5441 1171.7961 1197.5822 1475.8887 1489.4800 1499.1682 3010.5426 3065.1407 3089.5670 8.9916 1.6936 27.1560 35.5080 67.9362 32.6003 3.3023 3.0940 51.4615 44.7071 3.8403 64.7380 64.7389 4.0747 7.9233 8.7674 1.2837 1.3286 1.1220 1.0502 1.0464 1.0321 1.1039 1.1009 0.0035 0.0015 0.0271 0.1917 0.3782 0.2332 0.0302 0.0302 0.7488 1.0257 0.0928 2.0014 2.1559 0.2114 1.2500 6.1321 1.0386 1.1227 1.4399 1.3728 1.3856 5.5112 6.1104 6.1915 0.1149 2.8818 0.0391 3.4411 3.3293 9.4519 6.6965 8.2475 18.1947 26.5099 37.3345 116.3359 87.9776 49.4797 101.5623 238.0254 1.9003 0.9298 7.0126 7.6815 9.8943 83.1399 62.0469 52.4261 -0.06 -0.09 0.04 -0.05 -0.28 0.09 -0.07 0.04 0.03 -0.20 -0.46 0.43 0.11 -0.57 -0.17 -0.02 -0.02 0.01 -0.04 -0.10 0.04 -0.01 -0.04 0.04 0.14 0.08 -0.11 -0.04 0.17 -0.01 -0.02 -0.08 0.02 -0.02 0.16 0.02 -0.05 -0.29 0.11 0.17 0.40 -0.43 -0.20 0.54 0.40 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 0.00 -0.03 -0.01 0.03 0.00 -0.20 0.15 0.09 -0.21 0.10 0.24 -0.32 0.27 0.24 -0.22 0.03 0.45 -0.10 -0.03 0.15 -0.05 0.04 0.02 -0.16 0.11 0.08 0.29 -0.19 -0.19 0.12 0.18 -0.01 -0.09 -0.21 0.02 0.03 -0.07 -0.03 0.03 0.08 0.00 -0.02 0.53 -0.07 0.12 0.00 0.39 -0.01 -0.13 -0.31 0.07 -0.18 -0.03 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0.00 0.00 0.00 0.00 0.00 0.06 0.01 0.01 -0.14 -0.02 -0.21 0.31 -0.04 0.70 0.17 0.02 -0.51 0.22 0.09 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 0.01 -0.08 0.01 -0.02 0.14 0.74 0.09 -0.08 -0.11 0.08 -0.31 -0.47 -0.08 -0.27 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 -0.01 -0.09 0.02 -0.02 0.51 -0.28 -0.11 0.57 0.20 0.32 0.37 -0.16 0.06 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 -0.01 0.00 -0.03 -0.05 -0.01 0.24 0.62 -0.19 -0.13 0.00 -0.24 0.40 0.15 0.51 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 0.02 0.00 -0.05 0.31 -0.11 -0.09 -0.24 -0.31 0.58 -0.33 0.44 0.32 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 0.04 0.00 -0.01 -0.10 -0.07 -0.38 -0.24 0.55 0.17 -0.25 -0.50 0.38 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 0.02 -0.01 -0.03 -0.05 -0.28 0.62 0.22 0.26 0.50 -0.40 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 -0.09 0.23 0.16 0.88 -0.12 0.27 0.07 -0.09 -0.19 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 8 6 1 1 1 50 35 35 35 35 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 8 6 1 1 1 50 35 35 35 35 15.99491 12.00000 1.00783 1.00783 1.00783 117.90180 78.91834 78.91834 78.91834 78.91834 464.59353 5138.63718 5415.70507 5700.18079 0.9742 0.02454 0.22437 -0.03689 0.99802 0.05104 -0.22267 -0.058 0.97317 asymmetric 1 0.01686 0.01599 0.01519 0.35121 0.33324 0.31661 117166.1 37.01 55.50 59.23 137.72 139.85 158.53 179.32 185.17 226.11 283.91 291.41 329.58 342.06 426.94 744.52 1567.61 1685.95 1723.05 2123.47 2143.03 2156.97 4331.49 4410.05 4445.19 0.044626 0.057112 0.058056 -0.000622 -10415.464420 -10415.451934 -10415.450990 -10415.509668 35.838 34.605 123.499 0.000 0.000 0.000 0.889 2.981 44.297 0.889 2.981 33.428 34.061 28.644 45.775 1 0.593 1.985 6.135 2 0.594 1.981 5.331 3 0.594 1.981 5.202 4 0.603 1.952 3.540 5 0.603 1.951 3.510 6 0.606 1.941 3.266 7 0.610 1.928 3.027 8 0.611 1.925 2.965 9 0.621 1.895 2.584 10 0.637 1.844 2.158 11 0.639 1.836 2.110 12 0.652 1.797 1.886 13 0.656 1.783 1.820 14 0.690 1.680 1.435 15 0.872 1.211 0.616 0.193262e+01 0.286146 0.658875 0.649740e+21 20.812739 47.923104 0.108903e-14 -14.962962 -34.453492 1 0.805140e+01 0.905871 2.085846 2 0.536443e+01 0.729523 1.679790 3 0.502554e+01 0.701183 1.614533 4 0.214577e+01 0.331584 0.763499 5 0.211244e+01 0.324785 0.747844 6 0.185872e+01 0.269214 0.619887 7 0.163786e+01 0.214276 0.493389 8 0.158458e+01 0.199914 0.460320 9 0.128755e+01 0.109764 0.252741 10 0.101149e+01 0.004963 0.011428 11 0.983510e+00 -0.007221 -0.016628 12 0.860179e+00 -0.065411 -0.150615 13 0.825610e+00 -0.083225 -0.191632 14 0.642066e+00 -0.192421 -0.443065 15 0.312655e+00 -0.504935 -1.162656 0.366127e+06 5.563632 12.810737 1 0.856691e+01 0.932824 2.147907 2 0.588768e+01 0.769944 1.772862 3 0.555035e+01 0.744321 1.713861 4 0.270326e+01 0.431887 0.994457 5 0.267081e+01 0.426643 0.982381 6 0.242479e+01 0.384675 0.885747 7 0.221248e+01 0.344879 0.794113 8 0.216159e+01 0.334774 0.770846 9 0.188123e+01 0.274441 0.631923 10 0.162833e+01 0.211741 0.487552 11 0.160331e+01 0.205017 0.472070 12 0.149494e+01 0.174624 0.402087 13 0.146521e+01 0.165900 0.381999 14 0.131379e+01 0.118525 0.272913 15 0.108971e+01 0.037309 0.085908 0.100000e+01 0.000000 0.000000 0.393609e+09 8.595065 19.790868 0.450861e+07 6.654042 15.321498 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8982 0.0878 0.6350 2.0035 -117.6333 -120.9237 -124.3676 0.2715 1.4272 -0.3278 3.3416 0.0512 -3.3928 0.2715 1.4272 -0.3278 -0.5764 -2.1373 -15.2257 -19.5222 1.8480 2.2475 7.4675 -0.7505 1.1599 2.0246 -1555.5493 -1323.9706 -1360.6134 -1.8355 -25.2036 -5.3188 -4.0245 -40.7150 -5.5641 -485.1223 -476.3472 -439.9730 0.1813 -15.8277 -0.3867 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -10415.5090464 1.693E-9 1.091E-4 0.0446262 0.0571121 C01 [X(C1H3Br4O1Sn1)] 0.7550191 0.0322299 0.2241507 -1.7584437 -0.0270919 -0.2567309 -0.0367101 -0.9029156 0.0006606 -0.1043719 0.0040437 -1.0001659 0.963224 0.0148276 0.302956 0.0222152 0.3664004 0.0138636 -0.2063846 -0.0037188 0.2738216 -0.0668166 -0.0120539 -0.1216232 -0.0149848 0.0953379 -0.0315144 -0.1112959 -0.0246873 -0.1844597 -0.0645169 0.0527206 -0.0253028 0.1266841 -0.1279887 -0.0588878 0.0902506 -0.0891105 0.0508844 -0.0428153 -0.0426535 -0.0206231 -0.1083826 -0.1128296 0.0801036 0.1006861 0.1102163 0.0260493 3.1647574 0.004728 -0.0811447 -0.0008486 2.9595645 -0.000386 0.1693462 0.0133067 2.9043283 -0.833654 -0.0126184 -0.384614 -0.0106648 -0.553369 -0.0133222 -0.3767739 -0.0133074 -1.1235218 -0.6493265 -0.3327986 0.0307464 -0.2930778 -1.1929761 0.130568 0.0084743 0.1680653 -0.5289812 -0.7503466 0.3966815 0.075593 0.3584584 -1.0760606 -0.1607698 0.0546322 -0.1982475 -0.5552046 -0.9620618 -0.0417413 0.4807433 -0.0426891 -0.4551633 0.0396844 0.3754368 0.0334396 -0.8627504 145.9166969|0.2701934|134.0952664|5.4058839|0.623074|139.2512588 0.000223115 0.000012863 -0.000074512 -0.000463991 0.000004276 0.000069079 0.000046104 0.000003391 0.000024499 0.000065128 -0.000053622 -0.000003296 0.000143366 0.000071766 -0.000034969 0.000078636 0.000079385 -0.000002649 0.000001115 0.000008287 -0.000054598 -0.000063140 -0.000079013 -0.000043410 -0.000058464 -0.000010499 0.000105022 0.000028131 -0.000036834 0.000014834 466.3361 AuxInfo=1/1/N:2,1;7;8;9;10;6/CRV:2-1;;;;;/rA:10OCHHHSn5BrBrBrBr/rB:s1;s2;s2;s2;s1;s6;s6;s6;s6;/rC:;;;;;;;;;;