Gaussian 09 22-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 52 52 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methylbutanoate) nosymm scf=maxcyc=512 426.27329999999984 0 1 AuxInfo=1/0/N:43,29,14,16,13,17,3,7,34,38,4,6,35,37,24,15,12,2,33,5,36,22,26,1,25,47,50,27,48,49,51,52,28/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)(20,21)(26,27)(29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,28.1,29.1,30.1,31.1,32.1/rA:52nCC3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHHCHHHNO1O1NO1O1/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s14;s15;s12s16;s17;s16;s14;s13;s1;s22;s22;s24;s22;s26;s26;s28;s29;s29;s29;s1;s33;s34;s35;s36;s33s37;s38;s37;s35;s34;s15;s43;s43;s43;s5;s47;s47;s36;s50;s50;/rC:-.3314,.0144,-.3432;.254,1.4426,-.2051;.0625,2.1905,.9666;.6312,3.4523,1.1187;1.4028,3.9704,.0825;1.6287,3.2509,-1.0893;1.0585,1.9895,-1.2197;1.2663,1.4284,-2.1233;2.2438,3.6709,-1.875;.4816,4.0277,2.0235;-.5332,1.7873,1.7757;-1.5134,-.1831,.6327;-1.5261,-1.1712,1.6201;-2.6317,-1.3297,2.4597;-3.7583,-.5106,2.3445;-3.7391,.4886,1.3595;-2.6379,.6551,.5266;-2.6552,1.4471,-.2156;-4.5962,1.148,1.2467;-2.6129,-2.1119,3.2145;-.6787,-1.8349,1.742;-.9333,-.1139,-1.8349;-1.2588,.886,-2.1306;.0342,-.5551,-2.8424;.7889,-.8898,-3.6582;-2.1834,-1.0162,-1.9301;-2.2088,-2.2081,-1.7174;-3.2391,-.2841,-2.2912;-4.5059,-.9837,-2.32;-4.4541,-1.8315,-3.0061;-5.2319,-.2481,-2.6624;-4.75,-1.3329,-1.3137;.7898,-1.0161,-.0784;1.9222,-.6631,.6721;2.9189,-1.592,.9574;2.7779,-2.8934,.4846;1.6622,-3.2835,-.253;.6739,-2.3441,-.5248;-.2049,-2.6574,-1.0743;1.5723,-4.3043,-.6024;3.792,-1.315,1.5345;2.0422,.346,1.0448;-4.9467,-.669,3.2617;-4.9511,-1.6495,3.7476;-4.9355,.0926,4.0522;-5.8895,-.5526,2.7157;2.0009,5.3028,.232;2.68,5.7396,-.6988;1.7928,5.9155,1.2809;3.8251,-3.8791,.7773;3.6749,-5.0267,.3535;4.8011,-3.51,1.4337; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10066.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methyl 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 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 12 12 12 12 12 12 12 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 1 1 2 0 0 2 0 0 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 52 1.00e+00 60 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 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. NBasis= 840 RedAO= T EigKep= 1.23D-06 NBF= 840 NBsUse= 830 1.00D-06 EigRej= 8.97D-07 NBFU= 830 Grimme-D3 -0.0679742200 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 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 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 0 0 426.27329999999984 AuxInfo=1/0/N:43,29,14,16,13,17,3,7,34,38,4,6,35,37,24,15,12,2,33,5,36,22,26,1,25,47,50,27,48,49,51,52,28/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)(20,21)(26,27)(29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,28.1,29.1,30.1,31.1,32.1/rA:52nCC3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHHCHHHNO1O1NO1O1/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s14;s15;s12s16;s17;s16;s14;s13;s1;s22;s22;s24;s22;s26;s26;s28;s29;s29;s29;s1;s33;s34;s35;s36;s33s37;s38;s37;s35;s34;s15;s43;s43;s43;s5;s47;s47;s36;s50;s50;/rC:-.3314,.0144,-.3432;.254,1.4426,-.2051;.0625,2.1905,.9666;.6312,3.4523,1.1187;1.4028,3.9704,.0825;1.6287,3.2509,-1.0893;1.0585,1.9895,-1.2197;1.2663,1.4284,-2.1233;2.2438,3.6709,-1.875;.4816,4.0277,2.0235;-.5332,1.7873,1.7757;-1.5134,-.1831,.6327;-1.5261,-1.1712,1.6201;-2.6318,-1.3297,2.4597;-3.7583,-.5106,2.3445;-3.7391,.4886,1.3595;-2.6379,.6551,.5266;-2.6552,1.4471,-.2156;-4.5962,1.148,1.2467;-2.6129,-2.1118,3.2145;-.6787,-1.8349,1.742;-.9333,-.1139,-1.8349;-1.2588,.886,-2.1306;.0342,-.5551,-2.8424;.7889,-.8897,-3.6582;-2.1834,-1.0162,-1.9301;-2.2087,-2.2081,-1.7174;-3.2391,-.2841,-2.2912;-4.5059,-.9837,-2.32;-4.4541,-1.8315,-3.0061;-5.2319,-.2481,-2.6624;-4.75,-1.3329,-1.3137;.7898,-1.0161,-.0784;1.9222,-.6631,.6721;2.9189,-1.592,.9574;2.7779,-2.8934,.4846;1.6622,-3.2835,-.2531;.6739,-2.3441,-.5248;-.2049,-2.6574,-1.0743;1.5723,-4.3043,-.6024;3.792,-1.315,1.5345;2.0422,.346,1.0448;-4.9467,-.6689,3.2617;-4.9511,-1.6495,3.7476;-4.9355,.0926,4.0522;-5.8895,-.5527,2.7157;2.0009,5.3028,.232;2.68,5.7396,-.6988;1.7928,5.9156,1.2808;3.8251,-3.8791,.7773;3.6749,-5.0267,.3535;4.8011,-3.51,1.4337; 0.1214406 0.1091003 0.0778445 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 809 816 823 829 829 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -1540.99208367425 -1541.20791070300 -0.215827028745 -1541.79871869188 -0.590807988883 -1541.85093814391 -0.052219452028 -1541.87631353189 -0.025375387976 -1541.87984466678 -0.003531134890 -1541.88010601997 -0.000261353193 -1541.88014965227 -0.000043632294 -1541.88015267696 -0.000003024691 -1541.88015284320 -0.000000166246 -1541.88015292001 -0.000000076810 -1541.88015293264 -0.000000012632 -1541.88015293357 -0.000000000930 -1541.88015293337 0.000000000200 -1541.88015293328 0.000000000097 -1541.88015293381 -0.000000000538 -1541.88015293 16 1.535464534312e+03 -1.021019899743e+04 3.824720062497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2564943 IEndB= 2564943 NGot= 2952790016 MDV= 2951251244 LenX= 2951251244 LenY= 2950488242 Requested convergence on RMS density matrix=1.00D-08 within 512 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. PT13360.600S 2024-05-22T17:36:59.000 -19.14781 -14.57238 -14.56924 -14.34277 -10.34427 -10.26539 -10.26172 -10.25583 -10.25165 -10.24412 -10.24003 -10.23118 -10.22768 -10.21816 -10.21797 -10.21359 -10.21238 -10.21219 -10.21026 -10.20818 -10.20753 -10.20290 -10.20022 -10.19425 -10.19201 -10.18891 -10.18716 -10.17577 -1.25087 -1.24768 -1.14494 -1.07745 -1.07415 -1.05775 -0.94234 -0.92025 -0.90601 -0.88923 -0.86476 -0.82657 -0.82444 -0.79836 -0.78804 -0.78436 -0.76525 -0.76350 -0.73871 -0.72005 -0.70665 -0.66353 -0.65226 -0.64735 -0.63028 -0.61397 -0.61125 -0.60621 -0.58918 -0.58426 -0.58070 -0.56340 -0.55666 -0.55348 -0.55017 -0.54185 -0.53819 -0.52454 -0.52205 -0.51562 -0.50238 -0.49353 -0.48864 -0.48316 -0.47996 -0.47862 -0.47098 -0.46267 -0.46202 -0.45342 -0.44724 -0.44250 -0.43740 -0.43065 -0.42456 -0.41215 -0.40679 -0.40275 -0.39782 -0.39599 -0.39228 -0.38879 -0.38657 -0.37714 -0.37385 -0.36530 -0.36127 -0.35417 -0.35157 -0.34036 -0.33879 -0.33828 -0.33586 -0.33579 -0.31944 -0.31736 -0.31518 -0.29915 -0.29635 -0.28869 -0.28682 -0.27178 -0.26103 -0.11979 -0.11618 -0.06134 -0.04919 -0.03984 -0.03729 -0.02972 -0.02640 -0.02192 -0.01049 -0.00501 0.00358 0.00683 0.00973 0.01381 0.01870 0.02133 0.02485 0.02907 0.03088 0.03246 0.04234 0.04552 0.04734 0.04944 0.05259 0.05307 0.05721 0.06212 0.06620 0.06886 0.07398 0.07823 0.08121 0.08573 0.08770 0.08871 0.09211 0.09517 0.09611 0.10245 0.10418 0.10657 0.10858 0.11002 0.11101 0.11380 0.11533 0.11581 0.11934 0.12444 0.12752 0.12872 0.13025 0.13290 0.13512 0.13784 0.13992 0.14119 0.14384 0.14668 0.14834 0.15141 0.15459 0.15736 0.15968 0.16157 0.16361 0.16602 0.16635 0.16987 0.17075 0.17213 0.17591 0.18056 0.18126 0.18355 0.18533 0.18581 0.19079 0.19335 0.19475 0.19710 0.19735 0.20036 0.20407 0.20491 0.20635 0.20862 0.21075 0.21186 0.21660 0.21748 0.22008 0.22131 0.22457 0.22561 0.22631 0.22768 0.23115 0.23471 0.23559 0.23832 0.23973 0.24008 0.24483 0.24682 0.24999 0.25073 0.25489 0.25556 0.25815 0.25861 0.26092 0.26386 0.26878 0.26944 0.27264 0.27475 0.27732 0.27936 0.27960 0.28144 0.28342 0.28568 0.28592 0.29051 0.29288 0.29575 0.29686 0.29799 0.30043 0.30509 0.30769 0.30848 0.30982 0.31343 0.31569 0.32109 0.32255 0.32518 0.32743 0.33169 0.33399 0.33658 0.34176 0.34398 0.34785 0.34984 0.35332 0.35499 0.35810 0.36118 0.36315 0.36506 0.36773 0.37375 0.37515 0.37736 0.37993 0.38268 0.38683 0.39190 0.39501 0.39782 0.40246 0.40851 0.41130 0.41396 0.42417 0.42529 0.42736 0.43462 0.44039 0.44282 0.44683 0.45299 0.45828 0.45863 0.46502 0.47263 0.47587 0.48544 0.48816 0.49681 0.50233 0.51392 0.51937 0.52093 0.52460 0.52726 0.53082 0.53380 0.53681 0.54544 0.55394 0.56082 0.56487 0.56631 0.56881 0.58100 0.58292 0.58755 0.59956 0.60214 0.60289 0.60828 0.61509 0.61766 0.62301 0.62466 0.62910 0.63230 0.63531 0.63670 0.63830 0.64285 0.65416 0.65644 0.65773 0.66118 0.66398 0.66636 0.66943 0.67192 0.67428 0.68267 0.68321 0.68749 0.68910 0.69339 0.69834 0.70288 0.70399 0.70496 0.71273 0.71492 0.71750 0.72037 0.72488 0.72625 0.73307 0.74011 0.74183 0.74879 0.75464 0.75863 0.76432 0.76888 0.77366 0.77412 0.78341 0.78523 0.78845 0.79593 0.79768 0.80421 0.81388 0.81696 0.81973 0.82667 0.83160 0.83899 0.84006 0.84335 0.85679 0.86409 0.86915 0.87023 0.87746 0.88268 0.88973 0.89482 0.89532 0.89877 0.90360 0.90944 0.91500 0.91818 0.91927 0.93326 0.93855 0.94166 0.94588 0.95414 0.95964 0.96207 0.96593 0.97639 0.97994 0.98761 0.99531 1.00189 1.00466 1.00841 1.01513 1.02733 1.03185 1.03349 1.04244 1.04328 1.04986 1.05385 1.05997 1.06261 1.06684 1.06833 1.07648 1.07769 1.07850 1.08106 1.08891 1.09888 1.10790 1.11096 1.11186 1.11847 1.12604 1.12855 1.13319 1.14328 1.16465 1.16576 1.16760 1.17565 1.18129 1.18206 1.18720 1.19982 1.20493 1.21155 1.21589 1.21841 1.22915 1.23531 1.24340 1.25002 1.25736 1.26026 1.27290 1.28751 1.29150 1.30191 1.30525 1.30911 1.32179 1.32999 1.33985 1.35660 1.36285 1.37044 1.38109 1.38389 1.39078 1.40400 1.41056 1.41726 1.42961 1.43610 1.43876 1.44713 1.46521 1.46842 1.47462 1.48690 1.48933 1.49672 1.50871 1.51323 1.51691 1.52464 1.52691 1.53140 1.53873 1.54259 1.55120 1.55363 1.55770 1.55846 1.56119 1.56346 1.56911 1.57585 1.57801 1.58389 1.59032 1.59961 1.60242 1.60664 1.61328 1.61976 1.62281 1.62932 1.63749 1.64599 1.65271 1.67204 1.68018 1.68503 1.68815 1.69447 1.69703 1.71298 1.72015 1.72447 1.72567 1.73162 1.74466 1.74727 1.75407 1.76208 1.76964 1.77675 1.78471 1.78585 1.80015 1.80444 1.80659 1.81326 1.82122 1.82610 1.83580 1.84180 1.84726 1.85176 1.85394 1.86055 1.86843 1.87348 1.87790 1.88758 1.89297 1.89859 1.91156 1.91420 1.91916 1.93132 1.93320 1.94222 1.95306 1.95812 1.96285 1.97020 1.97482 1.98235 1.98596 1.98805 1.99821 2.00044 2.00373 2.00536 2.01245 2.01733 2.03173 2.04294 2.05592 2.05854 2.06413 2.07103 2.07557 2.08288 2.08871 2.09983 2.10464 2.11472 2.11946 2.12175 2.12675 2.13846 2.15564 2.17295 2.18057 2.18255 2.20584 2.21500 2.23942 2.25064 2.25203 2.25818 2.27117 2.27220 2.28698 2.29435 2.30562 2.30809 2.31489 2.32948 2.34437 2.36164 2.38629 2.40369 2.41346 2.42141 2.42931 2.43478 2.43679 2.44534 2.45873 2.46398 2.46483 2.47678 2.49066 2.49181 2.50124 2.51955 2.53139 2.54074 2.54907 2.55337 2.56569 2.58707 2.59437 2.61475 2.61773 2.63596 2.64147 2.64685 2.66011 2.66695 2.67789 2.68529 2.69491 2.70734 2.71269 2.72818 2.73581 2.73903 2.75092 2.75672 2.75921 2.76070 2.76547 2.76731 2.76934 2.77258 2.78427 2.79257 2.79431 2.79859 2.80523 2.81022 2.81217 2.81887 2.82000 2.82250 2.82941 2.83509 2.83945 2.84052 2.85232 2.86360 2.87092 2.87256 2.87576 2.88132 2.88519 2.88761 2.89396 2.89444 2.90093 2.90409 2.92284 2.92515 2.93227 2.93423 2.94246 2.95083 2.95418 2.96531 2.97154 2.98852 3.00477 3.03418 3.03879 3.05273 3.05858 3.06957 3.08074 3.09127 3.09550 3.09881 3.10548 3.12267 3.13765 3.15306 3.16645 3.17320 3.19407 3.20089 3.21204 3.22787 3.22890 3.23874 3.25060 3.26298 3.27683 3.30111 3.31031 3.31642 3.33577 3.34578 3.34780 3.36436 3.38570 3.40472 3.44426 3.46015 3.47227 3.48108 3.51246 3.52194 3.52393 3.54674 3.56321 3.56930 3.58128 3.59238 3.60134 3.61828 3.64360 3.66657 3.67317 3.67659 3.68899 3.72324 3.76090 3.76422 3.77293 3.79063 3.80357 3.80933 3.81342 3.82093 3.82739 3.83830 3.88068 3.92243 3.99725 4.00971 4.01753 4.01926 4.03656 4.04567 4.11462 4.12895 4.16157 4.16433 4.16992 4.18298 4.18734 4.19618 4.24474 4.31212 4.37294 4.43982 4.52125 4.52788 4.66348 4.72162 4.72658 4.82341 4.83157 4.84975 4.97552 4.97777 5.00011 5.00255 5.09200 5.09673 5.10179 5.14971 5.15649 5.16077 5.28772 5.39834 5.61445 5.72358 5.72838 5.88950 6.23446 6.23765 23.59233 23.64968 23.67627 23.78433 23.83529 23.84435 23.91101 23.93040 23.94067 23.94659 23.95244 23.95928 23.97107 23.99985 24.03070 24.04245 24.07160 24.07922 24.08936 24.09865 24.15495 24.16252 24.18186 24.35522 35.38295 35.38841 35.87603 49.87960 49.88243 49.89934 49.97985 49.98287 50.02009 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 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 C C C C C C C H H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H H C H H H N O O N O O 1.789489 0.471051 -0.492450 -0.296275 0.176075 -0.639812 -0.283260 0.158033 0.174677 0.174411 0.188040 0.591427 -0.675642 -0.461731 0.417874 -0.485553 -0.277740 0.149210 0.138356 0.134757 0.177915 0.868233 0.231971 -0.830959 -0.208346 -0.831539 -0.183436 0.063577 -0.216112 0.176957 0.173334 0.183645 0.491971 -0.279732 -0.402497 0.219559 -0.473060 -0.302250 0.192489 0.171440 0.171459 0.182827 -0.447723 0.151807 0.176715 0.155323 -0.230830 -0.026519 -0.026369 -0.220724 -0.033262 -0.026802 0.00000 -12.1328 1.4167 2.0641 12.3884 -192.6239 -257.6044 -195.5313 8.2652 -0.2579 -5.6907 22.6293 -42.3512 19.7219 8.2652 -0.2579 -5.6907 -275.4066 -165.3964 66.8208 -233.3139 72.8716 -36.0051 -66.6614 12.3570 -31.1782 18.1509 -7705.1748 -11188.5710 -3439.9610 519.5796 1.8886 -254.1204 -64.3878 151.5548 -97.2653 -3611.5435 -1684.3237 -1999.0548 162.7748 -128.5122 87.1611 GINC-KIMIK2115 EGARCIAP 2024-05-22T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1541.8801529 RMSD=6.099e-09 Dipole=-4.7733972,0.5573851,0.812076 Quadrupole=16.8243373,-31.4870945,14.6627573,6.1449428,-0.1917443,-4.2309031 PG=C01 [X(C24H19N3O6)] 0 -0.331407 0.014443 -0.34316 0 0.253992 1.442612 -0.205109 0 0.062515 2.190533 0.966591 0 0.631215 3.452276 1.118684 0 1.40284 3.970401 0.08246 0 1.628721 3.250931 -1.089272 0 1.058515 1.989474 -1.21966 0 1.266317 1.428416 -2.123314 0 2.243788 3.670866 -1.875008 0 0.481623 4.027652 2.023517 0 -0.533204 1.787258 1.77566 0 -1.51343 -0.183115 0.632666 0 -1.526129 -1.171193 1.620083 0 -2.631753 -1.329728 2.459671 0 -3.758287 -0.510593 2.344493 0 -3.739113 0.488602 1.359474 0 -2.63786 0.655093 0.526577 0 -2.655185 1.447078 -0.215593 0 -4.596218 1.148038 1.246665 0 -2.612879 -2.111845 3.214489 0 -0.678658 -1.834876 1.742042 0 -0.933286 -0.11392 -1.834893 0 -1.258816 0.886032 -2.130627 0 0.034205 -0.555052 -2.842443 0 0.788926 -0.889746 -3.65818 0 -2.183369 -1.016204 -1.930069 0 -2.208749 -2.208138 -1.717417 0 -3.239074 -0.284104 -2.291244 0 -4.505872 -0.983727 -2.319961 0 -4.454116 -1.831457 -3.006084 0 -5.231907 -0.24808 -2.66236 0 -4.750012 -1.33289 -1.31368 0 0.789813 -1.016061 -0.078393 0 1.922205 -0.663105 0.672066 0 2.91893 -1.592048 0.957372 0 2.777875 -2.893367 0.484632 0 1.662208 -3.283544 -0.253053 0 0.673929 -2.344087 -0.524782 0 -0.204864 -2.657365 -1.074345 0 1.572283 -4.304312 -0.602429 0 3.791981 -1.31496 1.534464 0 2.042191 0.346039 1.044843 0 -4.946738 -0.668949 3.261674 0 -4.951051 -1.649478 3.747606 0 -4.935466 0.092606 4.052213 0 -5.889466 -0.552652 2.71568 0 2.00088 5.302793 0.231996 0 2.680025 5.739628 -0.698837 0 1.792765 5.915551 1.280847 0 3.825113 -3.879126 0.777341 0 3.674928 -5.026685 0.353482 0 4.80115 -3.510012 1.433726