Gaussian 09 8-Sep-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 40 40 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 247.61230000000006 1 1 AuxInfo=1/0/N:14,25,4,18,20,3,8,22,13,1,2,11,7,24;31,29;37,35/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3;;/rA:40nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HClCHHHOHCHHHOHCHHH/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s22;s13;s25;s25;s25;;s29;s29;s31;s31;s31;;s35;s35;s37;s37;s37;/rC:.4305,1.1368,-.9784;1.5224,.6863,-.219;2.353,1.5997,.4428;.9818,3.4096,-.4244;3.1919,1.2581,1.0418;.7761,4.4737,-.494;1.572,-.7805,-.2439;-.3165,-.0056,-1.6177;-.1562,-.0417,-2.7;-1.3951,.0772,-1.4596;.3271,-1.2922,-.9564;.5821,-2.0186,-1.7354;-.7063,-1.9262,-.0757;-.7579,-1.6944,1.3046;.1818,-1.4385,1.7958;-1.347,-.5968,1.3433;-1.4258,-2.3345,1.8826;2.075,2.9619,.3326;2.7066,3.6822,.8439;.1523,2.4983,-1.0841;-.6986,2.8397,-1.6651;2.5384,-1.5545,.2633;3.4304,-1.1792,.7499;2.4629,-3.301,.2046;-1.7567,-2.7283,-.7524;-1.3471,-3.7475,-.8452;-2.6759,-2.7956,-.1658;-1.965,-2.3772,-1.7671;-1.9857,.6744,1.6885;-2.3096,1.1078,.8484;-1.0657,1.5531,2.3643;-1.5905,2.4648,2.6667;-.7176,1.0273,3.2554;-.2123,1.8099,1.7299;-2.9341,1.7119,-.5872;-3.0254,2.6776,-.5368;-4.2184,1.1339,-.8857;-4.9472,1.3431,-.0946;-4.5954,1.5033,-1.8448;-4.0606,.0554,-.9544; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26202.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp 6-311+G(d,p) scrf=(solvent=dichloromethane,pcm) nosymm empiri 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=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 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 12 12 12 12 1 1 12 12 1 1 12 1 12 12 1 1 1 12 1 12 1 12 1 35 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 34.9688527 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 0 1 0 1 0 1 3 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 40 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= 536 RedAO= T EigKep= 1.24D-06 NBF= 536 NBsUse= 533 1.00D-06 EigRej= 8.37D-07 NBFU= 533 Grimme-D3 -0.0471898161 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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 0 247.61230000000006 AuxInfo=1/0/N:14,25,4,18,20,3,8,22,13,1,2,11,7,24;31,29;37,35/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3;;/rA:40nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HClCHHHOHCHHHOHCHHH/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s22;s13;s25;s25;s25;;s29;s29;s31;s31;s31;;s35;s35;s37;s37;s37;/rC:.4305,1.1368,-.9784;1.5224,.6863,-.219;2.353,1.5997,.4428;.9818,3.4096,-.4244;3.1919,1.2581,1.0418;.7761,4.4737,-.494;1.572,-.7805,-.2439;-.3166,-.0056,-1.6177;-.1562,-.0417,-2.7;-1.3951,.0772,-1.4596;.3271,-1.2922,-.9564;.5821,-2.0186,-1.7354;-.7063,-1.9262,-.0757;-.7579,-1.6944,1.3046;.1818,-1.4385,1.7958;-1.347,-.5968,1.3433;-1.4258,-2.3345,1.8826;2.075,2.9619,.3326;2.7066,3.6822,.8439;.1523,2.4983,-1.0841;-.6986,2.8397,-1.6652;2.5384,-1.5544,.2633;3.4304,-1.1792,.7499;2.4629,-3.301,.2046;-1.7567,-2.7283,-.7524;-1.3471,-3.7475,-.8452;-2.6759,-2.7956,-.1658;-1.965,-2.3772,-1.7671;-1.9857,.6745,1.6885;-2.3096,1.1078,.8484;-1.0657,1.5531,2.3643;-1.5906,2.4648,2.6667;-.7176,1.0273,3.2554;-.2123,1.8099,1.7299;-2.9341,1.7119,-.5872;-3.0254,2.6776,-.5368;-4.2184,1.1339,-.8856;-4.9472,1.3431,-.0946;-4.5954,1.5033,-1.8448;-4.0606,.0554,-.9544; 0.000000 1.404247 0.000000 2.435147 1.400768 0.000000 2.403384 2.784037 2.430631 0.000000 3.423606 2.168807 1.085934 3.415155 0.000000 3.389512 3.870042 3.409434 1.086051 4.305244 0.000000 2.349134 1.467800 2.597442 4.235267 2.903937 5.319997 0.000000 1.507257 2.411797 3.734819 3.843535 4.580266 4.745540 2.460559 0.000000 2.167277 3.082705 4.343666 4.287748 5.186547 5.111192 3.092705 1.094735 0.000000 2.164985 3.228303 4.470472 4.222046 5.356478 4.997520 3.319214 1.093221 1.757190 0.000000 2.431276 2.426294 3.798029 4.776825 4.324806 5.801769 1.522947 1.583296 2.199365 2.257045 0.000000 3.248471 3.240383 4.579603 5.598523 5.026012 6.612736 2.176591 2.207626 2.320210 2.894434 1.095255 0.000000 3.389629 3.437022 4.696852 5.607337 5.156050 6.582688 2.555735 2.493719 3.277354 2.530501 1.498539 2.103153 0.000000 3.826251 3.631632 4.612057 5.662723 4.938293 6.605581 2.943013 3.403936 4.373830 3.344484 2.539914 3.338038 1.400604 0.000000 3.793440 3.220447 3.971791 5.391946 4.111035 6.367947 2.554566 3.735424 4.719883 3.921926 2.759909 3.600856 2.128168 1.090736 0.000000 3.399285 3.510046 4.396019 4.959720 4.912493 5.795965 3.327630 3.190410 4.251394 2.883189 2.928236 3.901441 2.047282 1.246294 1.802875 0.000000 4.866324 4.715256 5.641784 6.641750 5.910692 7.539772 3.990424 4.348135 5.279105 4.121596 3.495560 4.149880 2.125847 1.090818 1.842459 1.821158 0.000000 2.784575 2.405817 1.394623 1.403075 2.157156 2.157807 3.819759 4.281212 4.816252 4.855387 4.776372 5.595574 5.638829 5.536354 5.008873 5.039437 6.535283 0.000000 3.870425 3.392282 2.150066 2.158200 2.480135 2.478577 4.731399 5.366404 5.884059 5.926691 5.800657 6.607980 6.629359 6.412701 5.788133 5.915294 7.372663 1.085906 0.000000 1.393644 2.430870 2.825256 1.397748 3.911121 2.153945 3.670409 2.602659 3.026193 2.897765 3.796640 4.583784 4.618533 4.910546 4.877848 4.209520 5.886250 2.432857 3.412219 0.000000 2.155571 3.414928 3.910698 2.165184 4.996536 2.493234 4.503491 2.871201 3.109297 2.856326 4.315864 5.024743 5.024013 5.420450 5.572834 4.613113 6.315675 3.420381 4.312843 1.085467 0.000000 3.636991 2.507112 3.164679 5.247617 2.990576 6.325960 1.337974 3.753355 4.281362 4.593792 2.538978 2.835036 3.283488 3.459655 2.813431 4.144804 4.352610 4.540562 5.271432 4.892206 5.788413 0.000000 4.165310 2.838818 2.996187 5.332092 2.466241 6.367696 2.144790 4.584986 5.104790 5.453938 3.543270 3.872236 4.283915 4.256102 3.422599 4.849132 5.118578 4.377148 4.915869 5.256725 6.247598 1.083167 0.000000 5.022396 4.118545 4.907706 6.900826 4.692282 7.986211 2.710723 4.680417 5.091136 5.391342 3.153645 2.991016 3.465951 3.763598 3.347250 4.808797 4.344166 6.276185 7.016640 6.374315 7.155414 1.749164 2.394859 0.000000 4.446803 4.764064 6.086811 6.729066 6.602926 7.638753 3.890050 3.199377 3.684086 2.915810 2.538902 2.634340 1.484730 2.509559 3.451729 3.017143 2.684738 6.945308 7.972674 5.574210 5.740685 4.566933 5.617991 4.364495 0.000000 5.199413 5.318318 6.628865 7.538172 7.015629 8.498162 4.205453 3.957345 4.311742 3.874015 2.973848 2.739232 2.078367 3.030521 3.826712 3.836168 3.073049 7.623227 8.630510 6.427673 6.669602 4.597314 5.653753 3.977209 1.102249 0.000000 5.076874 5.454613 6.706661 7.207667 7.233414 8.054039 4.702320 3.931831 4.511717 3.401160 3.450153 3.698963 2.154835 2.655895 3.722390 2.979657 2.443644 7.481252 8.482546 6.071928 6.157523 5.377150 6.382653 5.176930 1.092588 1.770111 0.000000 4.325382 4.893218 6.272504 6.631238 6.906422 7.487941 4.168910 2.892128 3.097833 2.538449 2.662319 2.572353 2.156021 3.370298 4.264273 3.636832 3.689582 7.016856 8.084399 5.359119 5.369399 5.007946 6.072901 4.934310 1.093758 1.763268 1.801353 0.000000 3.628256 3.993199 4.607813 4.555338 5.250354 5.179313 4.302102 3.765543 4.808219 3.258201 4.026419 5.056605 3.393053 2.695634 3.028910 1.463988 3.066752 4.853921 5.637168 3.947803 4.194274 5.240861 5.800923 6.147886 4.193961 5.136219 3.994534 4.610262 0.000000 3.293347 4.000171 4.705958 4.213200 5.506935 4.759475 4.452572 3.360540 4.306913 2.687936 3.996142 4.981185 3.553863 3.235519 3.686278 2.019267 3.701408 4.788384 5.638233 3.424769 3.451436 5.561743 6.179585 6.529112 4.193353 5.231473 4.049661 4.370944 0.999282 0.000000 3.685830 3.758057 3.921917 3.926221 4.467978 4.482414 4.382396 4.341263 5.386787 4.111996 4.589364 5.681517 4.264789 3.429856 3.290781 2.396581 3.933836 3.997089 4.590735 3.777374 4.245753 5.201960 5.503277 6.377895 5.340563 6.202895 5.282572 5.772745 1.440526 2.010864 0.000000 4.374372 4.602291 4.609294 4.130926 5.193083 4.430278 5.385623 5.107031 6.094396 4.771261 5.560482 6.648291 5.252020 4.455042 4.374411 3.344253 4.865686 4.374027 4.823949 4.136162 4.438628 6.243300 6.493243 7.465706 6.219819 7.140356 6.072314 6.576027 2.078050 2.380080 1.094575 0.000000 4.388063 4.147938 4.203158 4.701453 4.498569 5.307237 4.555804 4.997457 6.076578 4.857233 4.920447 5.989592 4.451966 3.348891 3.003316 2.586520 3.699737 4.481543 4.958708 4.663915 5.243749 5.120527 5.324642 6.177174 5.589909 6.325351 5.491332 6.194572 2.046413 2.887007 1.091648 1.781787 0.000000 2.863804 2.840827 2.877787 2.936978 3.516629 3.608147 3.713483 3.809644 4.801673 3.817615 4.138891 5.224688 4.178917 3.571956 3.272936 2.688730 4.321115 2.917484 3.579195 2.919912 3.581006 4.586562 4.812946 5.967011 5.398392 6.229265 5.556472 5.730046 2.106156 2.380899 1.093880 1.790504 1.787390 0.000000 3.435735 4.587792 5.387617 4.271113 6.355072 4.626168 5.160851 3.295914 3.905873 2.408663 4.449241 5.253407 4.296578 4.462935 5.031148 3.402335 4.974758 5.243998 6.143869 3.223536 2.726016 6.429629 7.117034 7.408372 4.596656 5.691186 4.534563 4.364919 2.674782 1.677992 3.496736 3.599972 4.488524 3.575827 0.000000 3.809473 4.974793 5.572073 4.075000 6.569705 4.204640 5.760156 3.962975 4.506239 3.204840 5.212821 6.041860 5.175467 5.257979 5.715667 4.131971 5.790746 5.181764 5.980875 3.229460 2.590996 7.035996 7.629306 8.149498 5.556944 6.647733 5.496877 5.309343 3.169409 2.212452 3.677060 3.516588 4.735985 3.715361 0.971262 0.000000 4.649858 5.796716 6.720491 5.695047 7.657874 6.021039 6.132306 4.130211 4.601681 3.068694 5.152847 5.805564 4.728098 4.977122 5.759267 4.026000 5.243237 6.665822 7.578988 4.583052 3.988285 7.362150 8.156521 8.093027 4.581964 5.663304 4.282337 4.264124 3.438358 2.578959 4.547245 4.614803 5.423596 4.831882 1.439707 1.981941 0.000000 5.453740 6.504050 7.324422 6.287429 8.218470 6.535771 6.857933 5.057784 5.626643 4.010313 5.958579 6.675737 5.354766 5.360464 6.133314 4.335024 5.462078 7.219053 8.058091 5.321524 4.770397 8.034761 8.789667 8.750245 5.214235 6.279888 4.721491 5.052859 3.520945 2.810953 4.599614 4.488926 5.404812 5.095683 2.105058 2.381124 1.095703 0.000000 5.113218 6.382685 7.315920 6.062718 8.308713 6.284979 6.768697 4.542781 4.777562 3.524766 5.730133 6.262728 5.478713 5.905155 6.688043 5.012669 6.218417 7.166820 8.080597 4.910154 4.123498 8.042682 8.851050 8.780753 5.211366 6.254651 4.998428 4.688677 4.470100 3.554498 5.493429 5.505235 6.424647 5.664296 2.094086 2.356892 1.094795 1.792331 0.000000 4.619536 5.666472 6.743214 6.079201 7.617727 6.567078 5.738427 3.802833 4.277962 2.713028 4.589937 5.144502 3.993777 4.367287 5.271950 3.615069 4.550021 6.910116 7.885570 4.871662 4.422689 6.900796 7.780961 7.427350 3.619149 4.672979 3.266170 3.312109 3.416626 2.724609 4.714458 5.001864 5.462853 5.009305 2.036622 2.849853 1.092074 1.784151 1.781880 0.000000 0.4348240 0.3000216 0.2223847 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= 549 549 550 550 550 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1195.05619180708 -1195.25482518638 -0.198633379293 -1195.49925541052 -0.244430224149 -1195.52609579219 -0.026840381662 -1195.53446955539 -0.008373763201 -1195.53480014270 -0.000330587307 -1195.53485544464 -0.000055301949 -1195.53485792744 -0.000002482800 -1195.53485854965 -0.000000622204 -1195.53485860873 -0.000000059082 -1195.53485861272 -0.000000003986 -1195.53485861313 -0.000000000416 -1195.53485861312 0.000000000014 -1195.53485861311 0.000000000007 -1195.53485861314 -0.000000000035 -1195.53485861 15 1.190993486771e+03 -5.833960492595e+03 1.922939449335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 953782 IEndB= 953782 NGot= 5502926848 MDV= 5502297177 LenX= 5502297177 LenY= 5501989707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.81025 3.82929 3.87480 3.90536 4.00720 4.00872 4.02170 4.04565 4.11052 4.14252 4.20060 4.26531 4.31701 4.38129 4.50525 4.82336 5.05844 5.11165 5.40461 5.42613 5.57888 5.63961 9.78128 23.55965 23.73141 23.76570 23.83391 23.89024 23.90857 23.91566 23.92833 23.95860 23.96627 24.04308 24.04813 24.07014 24.15330 24.18486 25.87558 26.04344 26.53047 49.87168 49.91280 215.77416 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 C C C C H H C C H H C H C C H H H C H C H C H Cl C H H H O H C H H H O H C H H H 0.918266 0.483364 -0.265443 -0.253726 0.142755 0.153012 0.841993 -1.121310 0.217340 0.212523 0.017034 0.218403 0.568314 -1.116961 0.226239 0.344138 0.215955 -0.343162 0.153830 -0.485824 0.145805 -1.196049 0.210053 0.299114 -0.539930 0.238234 0.194944 0.195021 -0.302425 0.393319 -0.347041 0.168514 0.171098 0.183482 -0.461421 0.304498 -0.272036 0.163166 0.163852 0.161062 1.00000 -7.1343 0.8904 -0.5017 7.2071 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