Gaussian 09 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 41 41 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generic,read) nosymm scf=maxcyc=512 332.22499999999985 0 2 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0033,-.0021,.4763;-.0065,-1.2649,-.2499;.6482,-1.3996,-1.5018;-.6575,-2.41,.2781;.6552,-2.6027,-2.1881;1.1808,-.552,-1.9184;-.6652,-3.6153,-.4042;-1.184,-2.3333,1.2227;-.0056,-3.7034,-1.634;1.1711,-2.7059,-3.1344;-1.1799,-4.4814,-.0078;-.0025,-.0027,1.9394;-.7095,.9771,2.6754;.7019,-.9834,2.6744;-.7114,.9687,4.0639;-1.2836,1.7299,2.1444;.7023,-.9767,4.0642;1.2708,-1.7402,2.1435;-.0021,-.0031,4.7883;-1.2807,1.7242,4.6002;1.2649,-1.7373,4.5999;-.0003,1.2618,-.2479;.6497,2.4064,.2823;-.6547,1.3984,-1.4998;.6567,3.613,-.3977;1.1759,2.3284,1.2269;-.6623,2.6028,-2.1839;-1.1866,.5513,-1.9182;-.0024,3.7029,-1.6276;-1.178,2.7073,-3.1302;1.1707,4.4788,.0005;.0205,.0196,6.296;.7621,.7415,6.6634;-.9504,.3185,6.7058;.2824,-.9593,6.7097;-.0025,4.9726,-2.3457;-.5764,5.0231,-3.4386;.5716,5.9353,-1.8259;-.0063,-4.9717,-2.3546;-.5807,-5.9351,-1.8364;.5674,-5.0204,-3.4477; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31278.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi 1/38=1,40=2/1 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=2203,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 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 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 41 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= 662 RedAO= T EigKep= 1.47D-06 NBF= 662 NBsUse= 654 1.00D-06 EigRej= 9.30D-07 NBFU= 654 Grimme-D3 -0.0418211549 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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 0 332.22499999999985 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0033,-.0021,.4763;-.0065,-1.2649,-.2499;.6482,-1.3996,-1.5018;-.6575,-2.41,.2781;.6552,-2.6027,-2.1881;1.1808,-.552,-1.9184;-.6652,-3.6153,-.4042;-1.184,-2.3333,1.2227;-.0057,-3.7034,-1.634;1.1711,-2.7059,-3.1344;-1.1799,-4.4814,-.0078;-.0025,-.0027,1.9394;-.7095,.9771,2.6754;.7019,-.9834,2.6744;-.7114,.9687,4.0639;-1.2836,1.7299,2.1443;.7023,-.9767,4.0642;1.2708,-1.7402,2.1435;-.0021,-.0031,4.7883;-1.2807,1.7242,4.6002;1.2649,-1.7373,4.5999;-.0003,1.2618,-.2479;.6497,2.4064,.2823;-.6547,1.3984,-1.4998;.6568,3.613,-.3978;1.1759,2.3284,1.2269;-.6623,2.6028,-2.1839;-1.1866,.5513,-1.9182;-.0024,3.7029,-1.6276;-1.178,2.7074,-3.1302;1.1707,4.4788,.0005;.0205,.0196,6.296;.7621,.7415,6.6634;-.9504,.3185,6.7058;.2824,-.9593,6.7097;-.0025,4.9726,-2.3457;-.5764,5.0231,-3.4386;.5716,5.9353,-1.8259;-.0063,-4.9717,-2.3546;-.5807,-5.9351,-1.8364;.5674,-5.0204,-3.4477; 0.000000 1.456748 0.000000 2.508051 1.419159 0.000000 2.503061 1.419073 2.427697 0.000000 3.780972 2.446252 1.385080 2.800456 0.000000 2.727478 2.168397 1.084300 3.414122 2.134067 0.000000 3.777390 2.445784 2.799754 1.385067 2.439435 3.883803 0.000000 2.717660 2.167081 3.413375 1.084069 3.884378 4.316423 2.135290 0.000000 4.260651 2.803921 2.398389 2.398781 1.398285 3.379290 1.398264 3.380288 0.000000 4.661225 3.432734 2.155293 3.882870 1.082729 2.473456 3.413589 4.966811 2.151913 0.000000 4.656539 3.432404 3.882196 2.155343 3.413358 4.966259 1.082746 2.475580 2.151501 4.295973 0.000000 1.463063 2.527088 3.770466 2.997341 4.922257 4.072414 4.356917 2.709507 5.144374 5.867540 5.023651 0.000000 2.508691 3.752063 4.994077 4.149909 6.191172 5.197553 5.529535 3.646094 6.401032 7.131254 6.100479 1.414743 0.000000 2.508348 3.022009 4.197193 3.102489 5.125204 4.637807 4.274791 2.736136 5.144066 6.076918 4.792868 1.413625 2.415728 0.000000 3.783519 4.908676 6.199577 5.074546 7.328738 6.456138 6.401553 4.381719 7.402267 8.298361 6.819276 2.441296 1.388568 2.781959 0.000000 2.724190 4.041277 5.178764 4.584000 6.426504 5.271256 5.953839 4.167571 6.740134 7.318930 6.574383 2.164449 1.085470 3.403690 2.142785 0.000000 3.784256 4.381404 5.582268 4.270556 6.460390 6.016728 5.366454 3.670490 6.356527 7.418172 5.692663 2.441389 2.781971 1.389822 2.404875 3.867194 0.000000 2.724722 2.754280 3.713768 2.765309 4.459333 4.233156 3.708801 2.688080 4.444478 5.366472 4.260093 2.163836 3.404175 1.085446 3.867254 4.308894 2.143598 0.000000 4.312015 5.193828 6.475999 5.154109 7.473966 6.832350 6.360075 4.420493 7.412081 8.452873 6.666750 2.848952 2.434274 2.434224 1.404398 3.411161 1.403037 3.410692 0.000000 4.649509 5.837904 7.121256 6.013292 8.279476 7.330198 7.343888 5.280142 8.363569 9.244473 7.729995 3.419867 2.142222 3.869159 1.087328 2.455833 3.393274 4.954512 2.157223 0.000000 4.650076 5.035896 6.142066 4.777690 6.870032 6.625757 5.682775 4.214044 6.658979 7.795281 5.893932 3.419599 3.869091 2.143109 3.393465 4.954360 1.087178 2.456375 2.155961 4.296692 0.000000 1.456727 2.526776 3.012670 3.767093 4.373643 2.734174 4.924718 4.060632 5.155084 5.044524 5.868080 2.526506 3.021559 3.751555 4.379913 2.754760 4.909091 4.043194 5.192667 5.035567 5.839261 0.000000 2.502999 3.767331 4.203475 4.990676 5.585201 3.725295 6.201730 5.168342 6.436762 6.171071 7.132633 2.995811 3.101191 4.149158 4.268507 2.768128 5.074535 4.587446 5.151158 4.778652 6.015814 1.419097 0.000000 2.508153 3.012614 3.086518 4.202982 4.265998 2.710791 5.132022 4.649497 5.144691 4.780292 6.088912 3.770457 4.196761 4.993735 5.580593 3.712837 6.200063 5.180037 6.475391 6.140651 7.122077 1.419172 2.427678 0.000000 3.777355 4.925019 5.132766 6.201644 6.468396 4.464785 7.348161 6.432140 7.449598 6.905248 8.309339 4.355425 4.273066 5.528730 5.363834 3.711253 6.401296 5.957541 6.356526 5.683351 7.346545 2.445829 1.385052 2.799758 0.000000 2.717594 4.060968 4.650041 5.168613 6.020762 4.265012 6.432600 5.225041 6.779688 6.660777 7.310876 2.707460 2.734830 3.645283 3.668728 2.692439 4.381622 4.171732 4.416701 4.216492 5.283456 2.167115 1.084066 3.413375 2.135226 0.000000 3.781036 4.373713 4.266354 5.584721 5.369627 3.663337 6.467700 6.020086 6.364046 5.696237 7.428944 4.921874 5.124225 6.190679 6.458150 4.458867 7.328938 6.428473 7.472485 6.868598 8.280696 2.446270 2.800410 1.385076 2.439417 3.884330 0.000000 2.727664 2.733930 2.710329 3.724604 3.662357 2.611858 4.463627 4.264464 4.424652 4.200883 5.383101 4.073050 4.637870 5.197458 6.015463 4.231145 6.456898 5.271399 6.832842 6.623702 7.330280 2.168413 3.414118 1.084298 3.883803 4.316454 2.134045 0.000000 4.260696 5.155339 5.145393 6.436498 6.364555 4.425943 7.449284 6.779087 7.406306 6.687367 8.425788 5.143408 5.142573 6.400374 6.353903 4.445440 7.402180 6.743191 7.409356 6.658415 8.365624 2.803989 2.398770 2.398419 1.398263 3.380244 1.398296 3.379301 0.000000 4.661306 5.044533 4.780561 6.170456 5.696049 4.201834 6.904299 6.659996 6.686586 5.901001 7.837613 5.867391 6.076018 7.130824 7.415913 5.365376 8.298601 7.320501 8.451740 7.793298 9.245356 3.432743 3.882824 2.155278 3.413571 4.966762 1.082729 2.473409 2.151912 0.000000 4.656475 5.868447 6.089798 7.132643 7.429882 5.384366 8.309522 7.310443 8.426352 7.838859 9.263415 5.021841 4.790850 6.099565 5.689832 4.263339 6.818761 6.578662 6.662247 5.895236 7.733209 3.432445 2.155333 3.882203 1.082749 2.475493 3.413348 4.966261 2.151499 4.295965 0.000000 5.819804 6.670809 7.950719 6.525168 8.902764 8.315665 7.653505 5.720646 8.760541 9.883575 7.838246 4.356769 3.815582 3.819258 2.533528 4.675689 2.537452 4.680113 1.508039 2.733951 2.740804 6.660842 6.500560 7.945563 7.623911 5.688727 8.890883 8.319434 8.737922 9.874900 7.800047 0.000000 6.278432 7.239467 8.442000 7.260773 9.462734 8.688852 8.424370 6.545452 9.444228 10.394629 8.692214 4.843010 4.257398 4.346383 2.996689 5.058029 3.116360 5.181380 2.157358 3.065216 3.264183 6.972689 6.595648 8.311242 7.623428 5.678468 9.152475 8.802116 8.837163 10.175595 7.650391 1.098206 0.000000 6.309223 7.195795 8.536481 6.988931 9.498000 8.926192 8.130697 6.095158 9.307008 10.510796 8.256120 4.870361 4.090956 4.547247 2.731189 4.786427 3.374474 5.475967 2.163202 2.553186 3.683542 7.081437 6.941241 8.281642 7.993585 6.211236 9.182995 8.630348 9.044269 10.124475 8.171180 1.095391 1.764510 0.000000 6.312871 6.972234 8.231356 6.659777 9.055892 8.684278 7.652436 5.843385 8.788062 10.037207 7.724484 4.873585 4.583518 4.057093 3.421218 5.525021 2.678636 4.736683 2.164888 3.754203 2.453894 7.308975 7.264517 8.592559 8.459376 6.455062 9.626817 8.881401 9.556519 10.601847 8.681825 1.094486 1.767709 1.775526 0.000000 5.719393 6.580213 6.460715 7.862328 7.605437 5.666036 8.829504 8.216177 8.705124 7.807624 9.809744 6.566231 6.455693 7.821234 7.590620 5.684844 8.773735 8.175393 8.697829 7.773782 9.740152 4.262687 3.730605 3.730363 2.465313 4.598276 2.465294 4.597082 1.458699 2.669900 2.669289 9.960565 9.982568 10.222031 10.829057 0.000000 6.395936 7.073347 6.819283 8.310943 7.825216 6.039930 9.156264 8.730046 8.929397 7.929973 10.122816 7.383145 7.332778 8.664955 8.529064 6.520380 9.691528 8.961916 9.657923 8.717883 10.663561 4.965853 4.711286 4.111387 3.571578 5.665642 2.727614 4.762514 2.313491 2.412403 3.895703 10.961534 11.053299 11.188534 11.811625 1.235473 0.000000 6.393972 7.393295 7.342460 8.693730 8.546072 6.516487 9.734668 8.985824 9.657836 8.760251 10.718260 7.054495 6.818115 8.254546 7.810427 6.073712 9.082183 8.669419 8.907357 7.903069 10.031925 4.965683 4.111388 4.710943 2.727608 4.763841 3.571593 5.664572 2.313488 3.896340 2.411654 10.063028 9.953898 10.327385 10.976069 1.235532 2.179658 0.000000 5.719374 4.262645 3.730348 3.730642 2.465279 4.597089 2.465335 4.598359 1.458724 2.669878 2.669308 6.567314 7.821972 6.457457 8.774021 8.172087 7.593583 5.683892 8.701063 9.737942 7.774485 6.579934 7.862633 6.459878 8.829847 8.216894 7.604764 5.664548 8.705055 7.806584 9.810400 9.987337 10.703027 10.534114 9.916812 9.944329 10.069610 10.935090 0.000000 6.393980 4.965632 4.710916 4.111416 3.571565 5.664559 2.727623 4.763939 2.313494 3.896297 2.411685 7.055842 8.255382 6.819959 9.082637 8.665593 7.813355 6.071658 8.911286 10.029175 7.902807 7.393006 8.693939 7.341657 9.734857 8.986445 8.545350 6.515153 9.657632 8.759179 10.718723 10.097352 10.891578 10.593068 9.926675 10.934904 11.074753 11.926199 1.235521 0.000000 6.395871 4.965801 4.111362 4.711314 2.727588 4.762520 3.571591 5.665704 2.313510 2.412375 3.895711 7.383985 8.665600 7.334544 9.691742 8.958979 8.532176 6.520467 9.660752 10.661752 8.719505 7.073035 8.311331 6.818317 9.156745 8.730884 7.824469 6.038183 8.929393 7.928781 10.123692 10.983674 11.639225 11.571545 10.942842 10.069728 10.108454 11.075089 1.235473 2.179656 0.000000 0.1966695 0.1299971 0.0809116 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= 658 658 660 660 661 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1181.00232941641 -1181.25981734774 -0.257487931324 -1181.67335598399 -0.413538636252 -1181.69860253712 -0.025246553134 -1181.72108997485 -0.022487437727 -1181.72489720104 -0.003807226188 -1181.72508112318 -0.000183922140 -1181.72513925073 -0.000058127548 -1181.72515939532 -0.000020144596 -1181.72517092831 -0.000011532985 -1181.72517441218 -0.000003483870 -1181.72517532481 -0.000000912627 -1181.72517552423 -0.000000199421 -1181.72517559983 -0.000000075596 -1181.72517560693 -0.000000007106 -1181.72517560822 -0.000000001285 -1181.72517560837 -0.000000000156 -1181.72517560852 -0.000000000148 -1181.72517560850 0.000000000019 -1181.72517560845 0.000000000051 -1181.72517561 20 0.7744 1.176756136005e+03 -6.924595521362e+03 2.480103126207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1706984 IEndB= 1706984 NGot= 5502926848 MDV= 5501957065 LenX= 5501957065 LenY= 5501483033 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. 0.7744 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 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 1 1 1 14 17 17 14 17 17 0.03719 -0.02361 0.01224 0.01189 -0.00757 -0.00153 -0.00756 -0.00154 0.00972 0.00076 0.00081 -0.02227 0.01259 0.01280 -0.00631 -0.00136 -0.00642 -0.00140 0.00770 0.00072 0.00073 -0.02362 0.01191 0.01223 -0.00756 -0.00154 -0.00757 -0.00153 0.00972 0.00076 0.00081 -0.00338 0.00349 0.00123 0.00060 -0.00548 0.00217 0.00215 -0.00548 0.00215 0.00218 41.80306 -26.54568 13.76553 13.37007 -8.51326 -6.83613 -8.49357 -6.88182 10.92872 3.39190 3.61827 -25.03116 14.15345 14.39082 -7.09902 -6.09039 -7.21481 -6.23596 8.65630 3.22518 3.24520 -26.55243 13.38722 13.74913 -8.49516 -6.89019 -8.51012 -6.83393 10.92744 3.38739 3.62095 -3.80131 15.57943 5.49385 2.66606 -1.77127 -1.31739 -1.30598 -1.77122 -1.30451 -1.31869 14.91637 -9.47216 4.91188 4.77077 -3.03774 -2.43930 -3.03072 -2.45560 3.89964 1.21031 1.29109 -8.93174 5.05030 5.13500 -2.53311 -2.17320 -2.57442 -2.22515 3.08878 1.15082 1.15797 -9.47457 4.77689 4.90603 -3.03128 -2.45859 -3.03662 -2.43852 3.89918 1.20871 1.29204 -1.35640 5.55913 1.96034 0.95132 -0.63203 -0.47008 -0.46601 -0.63202 -0.46548 -0.47054 13.94400 -8.85469 4.59169 4.45977 -2.83972 -2.28029 -2.83315 -2.29553 3.64543 1.13142 1.20692 -8.34950 4.72108 4.80026 -2.36798 -2.03154 -2.40660 -2.08009 2.88743 1.07580 1.08248 -8.85694 4.46550 4.58622 -2.83368 -2.29832 -2.83867 -2.27955 3.64500 1.12991 1.20782 -1.26798 5.19674 1.83255 0.88930 -0.59083 -0.43943 -0.43563 -0.59082 -0.43514 -0.43987 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 0.625064 -0.055166 0.034658 0.029629 -0.027388 -0.001775 -0.026530 -0.001580 0.080415 -0.002175 -0.002211 -0.025360 0.015315 0.016916 -0.022566 -0.001445 -0.023463 -0.001429 0.062562 -0.001379 -0.001352 -0.055218 0.029813 0.034729 -0.026628 -0.001594 -0.027368 -0.001777 0.080537 -0.002177 -0.002209 -0.000298 -0.000909 -0.000731 -0.000949 0.009673 0.068550 0.067546 0.009674 0.067463 0.068557 -0.312709 0.039956 -0.048843 -0.022349 0.024136 0.001432 0.017899 -0.002492 -0.051999 0.003289 0.001302 -0.007927 0.032171 0.032351 -0.003133 0.004009 -0.002126 0.004091 -0.004615 -0.000947 -0.000956 0.040031 -0.022558 -0.048946 0.018018 -0.002486 0.024162 0.001426 -0.052144 0.003292 0.001306 -0.000882 -0.000868 -0.000941 -0.000659 -0.007177 -0.046752 -0.054418 -0.007169 -0.054292 -0.046593 -0.312355 0.015210 0.014185 -0.007280 0.003252 0.000343 0.008631 0.004072 -0.028416 -0.001115 0.000909 0.033287 -0.047486 -0.049267 0.025699 -0.002564 0.025590 -0.002662 -0.057947 0.002327 0.002308 0.015187 -0.007256 0.014217 0.008611 0.004080 0.003207 0.000351 -0.028393 -0.001115 0.000904 0.001180 0.001777 0.001673 0.001609 -0.002496 -0.021798 -0.013128 -0.002505 -0.013171 -0.021963 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 0.002306 0.021972 -0.032525 -0.053005 0.014438 0.003179 0.017833 0.000081 -0.046179 0.001041 -0.000336 -0.040414 0.076201 0.078925 -0.030876 -0.004164 -0.030368 -0.004201 0.086236 -0.000941 -0.000967 0.021828 -0.052871 -0.032349 0.017775 0.000061 0.014314 0.003174 -0.045925 0.001034 -0.000344 0.002195 0.000602 -0.000324 -0.000262 -0.005123 -0.049977 -0.037087 -0.005136 -0.037191 -0.050253 0.000044 -0.043414 0.081456 0.070467 -0.029536 -0.002414 -0.026650 -0.004310 0.079865 -0.000190 -0.000970 0.000153 0.013376 -0.013659 0.002023 0.001058 -0.001859 -0.001171 -0.001959 0.000641 -0.000601 0.043402 -0.070535 -0.081504 0.026737 0.004319 0.029510 0.002416 -0.079931 0.000194 0.000974 0.000050 0.000750 -0.001004 0.000440 -0.010101 -0.076070 -0.082378 0.010091 0.082265 0.075974 -0.000023 0.016147 -0.024116 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-0.5584 -0.2313 0.7966 0.0717 0.9433 0.3242 -0.0498 0.0207 0.0291 -6.68 2.782 3.898 -2.384 0.993 1.391 -2.228 0.928 1.3 5 C 13 0.8765 -0.4724 0.0929 0.2099 0.5486 0.8093 0.4333 0.6898 -0.58 -0.0037 -0.0028 0.0065 -1.998 -1.481 3.478 -0.713 -0.528 1.241 -0.666 -0.494 1.16 6 H 1 0.8245 -0.3221 0.4654 -0.5627 -0.5541 0.6134 -0.0603 0.7676 0.6381 -0.0485 0.0201 0.0285 -6.513 2.695 3.818 -2.324 0.962 1.362 -2.173 0.899 1.274 7 C 13 0.8268 0.2951 0.4788 -0.3119 0.949 -0.0462 -0.468 -0.1112 0.8767 -0.004 -0.0025 0.0065 -2.159 -1.315 3.475 -0.771 -0.469 1.24 -0.72 -0.439 1.159 8 H 1 -0.5171 -0.4264 0.7421 0.0013 0.8667 0.4989 0.8559 -0.2589 0.4477 -0.0723 -0.0639 0.1362 -9.698 -8.573 18.271 -3.461 -3.059 6.519 -3.235 -2.86 6.094 9 C 13 0.9051 -0.242 0.3498 -0.3948 -0.1724 0.9024 0.158 0.9549 0.2516 -0.0025 -0.0013 0.0038 -1.348 -0.686 2.034 -0.481 -0.245 0.726 -0.45 -0.229 0.678 10 H 1 0.9164 -0.1559 0.3686 0.3702 0.6802 -0.6327 -0.1521 0.7163 0.6811 -0.0025 -0.0012 0.0037 -1.357 -0.625 1.982 -0.484 -0.223 0.707 -0.453 -0.208 0.661 11 H 1 0.7781 0.6282 -8.0E-4 -0.628 0.778 0.0184 0.0122 -0.0139 0.9998 -0.058 0.0247 0.0333 -7.781 3.314 4.467 -2.777 1.183 1.594 -2.596 1.105 1.49 12 C 13 -0.5359 0.6003 -0.5937 -0.5303 0.3078 0.7899 0.6569 0.7382 0.1535 -0.0552 -0.0488 0.1041 -7.412 -6.553 13.964 -2.645 -2.338 4.983 -2.472 -2.186 4.658 13 C 13 -0.5341 0.6026 0.593 0.5257 -0.3126 0.7912 0.6621 0.7343 -0.1499 -0.057 -0.0506 0.1075 -7.645 -6.785 14.43 -2.728 -2.421 5.149 -2.55 -2.263 4.813 14 C 13 0.8063 0.591 -0.0251 -0.5811 0.7992 0.1537 0.1109 -0.1094 0.9878 -0.0453 0.0194 0.0259 -6.074 2.599 3.475 -2.167 0.927 1.24 -2.026 0.867 1.159 15 C 13 0.8669 0.4139 -0.2777 0.1621 0.2928 0.9423 -0.4713 0.862 -0.1867 -0.0038 -0.0028 0.0066 -2.012 -1.504 3.516 -0.718 -0.537 1.255 -0.671 -0.502 1.173 16 H 1 0.8159 0.5777 0.0241 -0.5707 0.8112 -0.1276 -0.0933 0.0904 0.9915 -0.045 0.0193 0.0257 -6.042 2.588 3.453 -2.156 0.924 1.232 -2.015 0.863 1.152 17 C 13 0.8542 0.3855 0.3489 -0.2223 -0.3358 0.9153 -0.47 0.8594 0.2011 -0.0038 -0.003 0.0068 -2.029 -1.575 3.604 -0.724 -0.562 1.286 -0.677 -0.525 1.202 18 H 1 -0.5644 0.8255 -0.0014 0.0101 0.0086 0.9999 0.8254 0.5643 -0.0132 -0.0636 -0.058 0.1216 -8.531 -7.78 16.311 -3.044 -2.776 5.82 -2.846 -2.595 5.441 19 C 13 0.7841 0.6207 -0.0057 -0.5847 0.7416 0.329 0.2084 -0.2546 0.9443 -0.0021 -5.0E-4 0.0027 -1.136 -0.292 1.428 -0.405 -0.104 0.509 -0.379 -0.097 0.476 20 H 1 0.7749 0.6321 2.0E-4 -0.5985 0.7338 -0.3215 -0.2034 0.249 0.9469 -0.0021 -5.0E-4 0.0026 -1.142 -0.261 1.403 -0.408 -0.093 0.501 -0.381 -0.087 0.468 21 H 1 0.8778 -0.2139 -0.4286 0.4789 0.3723 0.795 0.0105 0.9031 -0.4292 -0.0817 0.0338 0.0479 -10.967 4.537 6.43 -3.913 1.619 2.294 -3.658 1.513 2.145 22 C 13 0.5492 -0.1459 0.8229 0.4395 0.8879 -0.1359 0.7108 -0.4363 -0.5518 -0.0618 -0.0552 0.117 -8.296 -7.406 15.702 -2.96 -2.643 5.603 -2.767 -2.471 5.238 23 C 13 0.5635 0.737 0.3732 0.3832 -0.6334 0.6723 0.7319 -0.2359 -0.6393 -0.0616 -0.0548 0.1164 -8.26 -7.354 15.614 -2.947 -2.624 5.571 -2.755 -2.453 5.208 24 C 13 0.8249 -0.3203 -0.4657 0.5619 0.5536 0.6146 -0.061 0.7687 -0.6367 -0.0486 0.0201 0.0285 -6.525 2.701 3.824 -2.328 0.964 1.364 -2.176 0.901 1.275 25 C 13 0.8253 0.3006 -0.4779 -0.3165 0.9473 0.0493 0.4676 0.1106 0.877 -0.0041 -0.0024 0.0065 -2.173 -1.307 3.48 -0.775 -0.466 1.242 -0.725 -0.436 1.161 26 H 1 0.8267 -0.2365 -0.5105 0.5581 0.2302 0.7972 0.071 0.944 -0.3222 -0.0497 0.0207 0.029 -6.667 2.776 3.892 -2.379 0.99 1.389 -2.224 0.926 1.298 27 C 13 0.8769 -0.4712 -0.0946 -0.2084 -0.5502 0.8086 0.4331 0.6894 0.5807 -0.0037 -0.0028 0.0065 -1.997 -1.479 3.476 -0.713 -0.528 1.24 -0.666 -0.493 1.16 28 H 1 0.5166 0.4248 0.7434 0.0011 0.8679 -0.4967 0.8562 -0.2574 -0.4479 -0.0723 -0.0639 0.1362 -9.698 -8.572 18.27 -3.46 -3.059 6.519 -3.235 -2.859 6.094 29 C 13 0.9054 -0.2405 -0.35 0.3946 0.1719 0.9026 0.1569 0.9553 -0.2505 -0.0025 -0.0013 0.0038 -1.348 -0.684 2.032 -0.481 -0.244 0.725 -0.45 -0.228 0.678 30 H 1 0.9165 -0.1541 -0.369 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