Gaussian 09 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 81 (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=generic,read) nosymm scf=maxcyc=512 508.39679999999964 0 1 AuxInfo=1/0/N:74,78,67,69,25,27,65,66,23,24,3,4,13,14,5,7,15,17,47,48,33,34,49,52,35,38,61,71,29,64,22,2,12,9,19,1,46,32,57,43,60/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(32,33)(34,35)(37,38)(39,40)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3/rA:81nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCCHHCHHHHOHHNCCCHHCHHHHOHHOCHHC3C3C3C3HC3HC3HHCHHHCHHH/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;s25;s27;s19;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35s38;s38;s38;s9;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49s52;s52;s52;s1;s60;s61;s61;s61;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;s74;s74;s74;s29;s78;s78;s78;/rC:-.1406,.2982,-.9006;-1.4398,-.3576,-.4148;-2.6237,-.1391,-1.1397;-1.5542,-1.026,.8059;-3.8516,-.5945,-.6838;-2.5798,.4143,-2.0727;-2.7823,-1.5044,1.2694;-.6725,-1.1927,1.4155;-3.9615,-1.302,.5329;-4.7439,-.3757,-1.2621;-2.8032,-2.0455,2.2083;1.1465,-.2824,-.2809;2.2079,.5667,.0625;1.3595,-1.6587,-.1569;3.4152,.0649,.5335;2.0887,1.6378,-.059;2.5635,-2.1736,.3253;.57,-2.3537,-.4263;3.6219,-1.3203,.6845;4.2213,.7567,.7582;2.6615,-3.2481,.4288;.0198,.1887,-2.4278;.4906,1.2672,-3.1828;-.2303,-1.0227,-3.0863;.6972,1.1363,-4.5577;.6947,2.2114,-2.692;-.0207,-1.1482,-4.4576;-.6008,-1.8742,-2.5232;.4453,-.0692,-5.2219;1.0631,1.9912,-5.1228;-.2245,-2.1003,-4.9433;4.8712,-1.7979,1.1403;5.3735,-1.2314,2.4013;5.1132,-3.2384,1.0816;6.8493,-1.575,2.575;4.8042,-1.633,3.2584;5.2552,-.146,2.3999;6.5992,-3.5187,1.3011;4.5251,-3.784,1.8417;4.8262,-3.6142,.0944;7.2089,-1.2302,3.549;7.4375,-1.0825,1.7831;7.0584,-2.9831,2.5372;6.7789,-4.5971,1.3404;7.1781,-3.0925,.4654;-5.2276,-1.7313,.9818;-6.0477,-2.4967,.0299;-5.3209,-2.2958,2.3274;-7.4873,-2.5768,.5272;-5.6469,-3.519,-.0864;-6.0333,-2.0179,-.9509;-6.7872,-2.3891,2.7477;-4.8609,-3.2989,2.3811;-4.7965,-1.6423,3.0314;-8.0822,-3.2153,-.1325;-7.9299,-1.5671,.5397;-7.5524,-3.1568,1.8259;-6.8703,-2.8882,3.7176;-7.207,-1.3734,2.8343;-.216,1.7144,-.6327;-.5333,2.0932,.7129;-1.6132,1.9824,.8788;-.0186,1.4446,1.4324;-.0981,3.5239,.8884;1.0241,3.8511,1.655;-.7918,4.5567,.2441;1.4384,5.1787,1.7835;1.5825,3.0606,2.1513;-.3743,5.8795,.3689;-1.6599,4.3156,-.3646;.7464,6.2145,1.1449;2.3133,5.4119,2.3862;-.9246,6.6675,-.1409;1.173,7.6553,1.3032;1.054,8.2128,.3674;.5657,8.1658,2.0625;2.2198,7.7325,1.6148;.6406,-.2011,-6.7143;-.308,-.0692,-7.2521;1.3391,.5513,-7.0954;1.0274,-1.1909,-6.9818; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-89421.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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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 14 12 12 12 1 1 12 1 1 1 1 16 1 1 14 12 12 12 1 1 12 1 1 1 1 16 1 1 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 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 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 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 2 0 0 0 1 1 0 1 1 1 1 0 1 1 2 0 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 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 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 81 1.00e+00 60 T 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= 1142 RedAO= T EigKep= 1.08D-06 NBF= 1142 NBsUse= 1130 1.00D-06 EigRej= 8.65D-07 NBFU= 1130 Grimme-D3 -0.0928085893 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 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 0 508.39679999999964 AuxInfo=1/0/N:74,78,67,69,25,27,65,66,23,24,3,4,13,14,5,7,15,17,47,48,33,34,49,52,35,38,61,71,29,64,22,2,12,9,19,1,46,32,57,43,60/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(32,33)(34,35)(37,38)(39,40)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3/rA:81nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCCHHCHHHHOHHNCCCHHCHHHHOHHOCHHC3C3C3C3HC3HC3HHCHHHCHHH/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;s25;s27;s19;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35s38;s38;s38;s9;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49s52;s52;s52;s1;s60;s61;s61;s61;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;s74;s74;s74;s29;s78;s78;s78;/rC:-.1406,.2982,-.9006;-1.4398,-.3576,-.4148;-2.6237,-.1391,-1.1397;-1.5542,-1.026,.8059;-3.8516,-.5945,-.6838;-2.5798,.4143,-2.0727;-2.7823,-1.5044,1.2694;-.6725,-1.1927,1.4155;-3.9615,-1.302,.5329;-4.7439,-.3758,-1.2621;-2.8032,-2.0455,2.2083;1.1465,-.2824,-.2809;2.2079,.5667,.0625;1.3595,-1.6587,-.1569;3.4152,.0649,.5335;2.0887,1.6378,-.059;2.5635,-2.1736,.3253;.57,-2.3537,-.4263;3.6219,-1.3203,.6844;4.2213,.7567,.7582;2.6615,-3.2481,.4288;.0198,.1887,-2.4279;.4906,1.2672,-3.1828;-.2303,-1.0227,-3.0863;.6972,1.1364,-4.5577;.6947,2.2114,-2.692;-.0207,-1.1482,-4.4576;-.6008,-1.8742,-2.5232;.4453,-.0691,-5.2219;1.0631,1.9912,-5.1228;-.2245,-2.1003,-4.9433;4.8711,-1.7979,1.1403;5.3735,-1.2314,2.4013;5.1132,-3.2384,1.0816;6.8493,-1.575,2.575;4.8042,-1.633,3.2584;5.2552,-.146,2.3999;6.5992,-3.5187,1.3011;4.5251,-3.784,1.8417;4.8262,-3.6142,.0944;7.2089,-1.2302,3.549;7.4375,-1.0825,1.7831;7.0584,-2.9831,2.5372;6.7788,-4.5971,1.3404;7.1781,-3.0925,.4654;-5.2276,-1.7313,.9818;-6.0477,-2.4967,.0299;-5.3209,-2.2958,2.3273;-7.4873,-2.5768,.5273;-5.6469,-3.519,-.0864;-6.0333,-2.0178,-.9509;-6.7872,-2.3891,2.7477;-4.8609,-3.2989,2.3811;-4.7965,-1.6423,3.0314;-8.0822,-3.2153,-.1325;-7.9299,-1.5671,.5397;-7.5524,-3.1568,1.8259;-6.8703,-2.8882,3.7176;-7.207,-1.3734,2.8343;-.216,1.7144,-.6327;-.5333,2.0932,.7129;-1.6132,1.9824,.8788;-.0187,1.4446,1.4324;-.0981,3.5239,.8884;1.0241,3.8511,1.655;-.7918,4.5566,.2441;1.4384,5.1787,1.7835;1.5825,3.0606,2.1513;-.3743,5.8795,.3689;-1.6599,4.3156,-.3647;.7464,6.2145,1.1449;2.3133,5.4119,2.3861;-.9246,6.6675,-.1409;1.173,7.6553,1.3032;1.054,8.2128,.3674;.5657,8.1658,2.0625;2.2198,7.7325,1.6148;.6406,-.2011,-6.7143;-.308,-.0692,-7.2521;1.3391,.5513,-7.0954;1.0274,-1.1909,-6.9818; 0.0725793 0.0467094 0.0407704 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= 1034 1044 1053 1056 1060 MxSgAt= 81 MxSgA2= 81. 1 Closed 1 1 1 -1730.67195100732 -1731.10108488479 -0.429133877466 -1731.57190719563 -0.470822310846 -1731.59462872582 -0.022721530189 -1731.60181747809 -0.007188752264 -1731.60214532139 -0.000327843309 -1731.60219201322 -0.000046691826 -1731.60219436269 -0.000002349474 -1731.60219498461 -0.000000621918 -1731.60219504336 -0.000000058743 -1731.60219505235 -0.000000008991 -1731.60219505287 -0.000000000528 -1731.60219505279 0.000000000088 -1731.60219505264 0.000000000146 -1731.60219505289 -0.000000000255 -1731.60219505302 -0.000000000126 -1731.60219505260 0.000000000425 -1731.60219505265 -0.000000000051 -1731.60219505317 -0.000000000525 -1731.60219505 19 1.723646361376e+03 -1.307988529130e+04 5.098659018208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 4500349 IEndB= 4500349 NGot= 5502926848 MDV= 5500090340 LenX= 5500090340 LenY= 5498689668 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. PT18511.200S 2024-07-11T16:36:02.000 -10.24984 -10.22317 -10.22290 -10.22193 -10.22187 -10.21889 -10.21860 -10.21513 -10.20705 -10.20592 -10.20562 -10.20428 -10.18700 -10.18175 -10.18161 -10.18147 -10.17967 -10.17950 -10.17804 -10.17743 -10.17724 -10.17648 -10.17612 -10.17532 -10.17493 -10.17486 -10.17464 -10.17381 -10.17351 -10.17277 -10.17276 -10.17107 -10.16989 -10.16872 -10.16859 -10.16613 -1.05060 -1.04935 -1.03966 -0.95053 -0.94787 -0.87023 -0.86191 -0.85430 -0.85122 -0.80505 -0.78410 -0.78284 -0.78250 -0.76604 -0.75869 -0.75140 -0.74951 -0.74847 -0.74414 -0.72880 -0.70668 -0.69165 -0.68700 -0.66848 -0.66687 -0.66036 -0.63850 -0.61537 -0.61338 -0.61054 -0.60684 -0.60222 -0.59249 -0.57769 -0.57599 -0.57016 -0.56236 -0.54359 -0.54150 -0.51673 -0.50792 -0.50644 -0.49396 -0.48757 -0.48623 -0.48257 -0.48143 -0.47879 -0.47650 -0.47384 -0.46485 -0.46013 -0.45869 -0.45611 -0.45309 -0.45261 -0.45009 -0.44129 -0.43623 -0.43498 -0.43243 -0.42874 -0.42739 -0.42249 -0.42198 -0.42185 -0.41947 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0.35416 0.35530 0.35778 0.35878 0.36122 0.36311 0.36529 0.36638 0.36951 0.37219 0.37464 0.37736 0.37896 0.38351 0.38567 0.38670 0.38897 0.39465 0.40154 0.40250 0.40525 0.40868 0.41209 0.41353 0.42011 0.42083 0.42675 0.43035 0.43434 0.43643 0.44723 0.44848 0.45130 0.45751 0.46538 0.47389 0.47629 0.47905 0.48386 0.48616 0.49312 0.49522 0.49840 0.50006 0.50360 0.50703 0.51160 0.51378 0.51653 0.52034 0.52713 0.52783 0.52838 0.53849 0.53896 0.54093 0.54778 0.55054 0.55529 0.55790 0.56215 0.56362 0.56703 0.56811 0.56978 0.57211 0.57901 0.58049 0.58474 0.58623 0.59031 0.59397 0.59809 0.60089 0.60340 0.60594 0.60912 0.61210 0.61380 0.61517 0.62169 0.62402 0.62476 0.62773 0.63187 0.63282 0.63587 0.63910 0.64489 0.64558 0.64815 0.65478 0.65622 0.65816 0.66036 0.66251 0.66616 0.66934 0.66954 0.67219 0.67408 0.67739 0.68090 0.68181 0.68380 0.68729 0.68860 0.69195 0.69379 0.69541 0.69806 0.70098 0.70207 0.70378 0.70454 0.70998 0.71322 0.71470 0.71544 0.71750 0.71796 0.71919 0.72138 0.72374 0.72837 0.72892 0.73209 0.73454 0.73837 0.73939 0.74045 0.74387 0.74748 0.74949 0.75146 0.75471 0.75502 0.75582 0.75937 0.76077 0.76588 0.76855 0.77081 0.77219 0.77625 0.77903 0.78352 0.78379 0.78546 0.78835 0.79049 0.79612 0.79780 0.80287 0.80786 0.81087 0.81362 0.81473 0.81975 0.82535 0.82758 0.82994 0.83583 0.84255 0.84525 0.84866 0.85567 0.85911 0.86110 0.87002 0.87359 0.87712 0.87900 0.88617 0.88824 0.89289 0.89673 0.89805 0.90329 0.90464 0.91035 0.91483 0.91758 0.92155 0.92247 0.92552 0.92879 0.93251 0.93790 0.94054 0.94469 0.94939 0.95397 0.95695 0.95785 0.96106 0.97047 0.97284 0.97480 0.98437 0.98967 0.99092 0.99389 0.99857 1.00287 1.00712 1.01159 1.01576 1.01789 1.01964 1.02927 1.03212 1.03508 1.04175 1.04378 1.04557 1.05091 1.05498 1.05769 1.06304 1.06463 1.07049 1.07682 1.08361 1.08776 1.08869 1.09136 1.09469 1.10147 1.10459 1.10597 1.10943 1.11869 1.12018 1.12298 1.13931 1.14011 1.14756 1.15177 1.16340 1.17196 1.18083 1.18905 1.19222 1.19498 1.19678 1.20371 1.20880 1.21347 1.21375 1.22470 1.23178 1.23926 1.25878 1.26583 1.27506 1.27640 1.28068 1.29046 1.29911 1.30423 1.31239 1.32775 1.33039 1.33241 1.33924 1.34084 1.34834 1.35071 1.36196 1.36529 1.36877 1.37849 1.38603 1.38945 1.39047 1.40029 1.40695 1.41462 1.42645 1.43200 1.45029 1.46267 1.46939 1.47228 1.47597 1.47830 1.48453 1.48639 1.49463 1.49714 1.49978 1.50575 1.51292 1.51718 1.52280 1.52744 1.53228 1.53531 1.53769 1.53873 1.54265 1.54626 1.54741 1.55052 1.55316 1.55505 1.55767 1.56177 1.56498 1.56784 1.57197 1.57515 1.58010 1.58247 1.58360 1.58735 1.59064 1.59173 1.59309 1.59566 1.59893 1.60192 1.60235 1.60370 1.60731 1.61118 1.61373 1.61437 1.61580 1.61999 1.62037 1.62578 1.63019 1.63356 1.63627 1.63816 1.64011 1.64352 1.64419 1.65146 1.65776 1.66031 1.66591 1.66862 1.67326 1.67640 1.68191 1.68961 1.68981 1.69381 1.69856 1.70820 1.71269 1.71608 1.71757 1.72283 1.72556 1.72764 1.72802 1.73519 1.73594 1.73955 1.74018 1.74622 1.74939 1.75564 1.75802 1.76671 1.76962 1.77244 1.77630 1.78526 1.78997 1.79472 1.79847 1.80081 1.80341 1.80490 1.81347 1.81778 1.81926 1.82172 1.82895 1.83316 1.83842 1.84269 1.85231 1.85519 1.85952 1.86596 1.86696 1.87566 1.88067 1.89081 1.89480 1.89856 1.90304 1.90848 1.91078 1.91909 1.92346 1.92709 1.93061 1.93110 1.93956 1.94062 1.94289 1.94647 1.95227 1.95370 1.96361 1.96602 1.96933 1.97573 1.98004 1.98413 1.98817 1.99288 2.00422 2.00625 2.00721 2.01043 2.01759 2.02436 2.02532 2.02950 2.03226 2.04361 2.04446 2.05091 2.05478 2.06076 2.06539 2.06783 2.07135 2.07277 2.07502 2.07670 2.08123 2.08980 2.09058 2.09155 2.09966 2.10577 2.11219 2.12307 2.12772 2.13476 2.14206 2.14600 2.15027 2.15946 2.16759 2.17214 2.17678 2.18582 2.19443 2.20305 2.20757 2.21077 2.21240 2.22287 2.23499 2.23890 2.25424 2.25765 2.26177 2.26211 2.26642 2.27221 2.27825 2.28146 2.29170 2.29431 2.30330 2.31366 2.32011 2.32679 2.33015 2.33306 2.35208 2.35383 2.36966 2.38232 2.38528 2.39283 2.40653 2.40914 2.41058 2.41884 2.42318 2.42989 2.43101 2.43319 2.44096 2.44321 2.44394 2.44786 2.45070 2.46473 2.46635 2.47667 2.48080 2.48941 2.49645 2.49877 2.50299 2.50346 2.51111 2.51547 2.51690 2.51887 2.52917 2.54522 2.54918 2.55650 2.55754 2.56507 2.57197 2.58621 2.59150 2.59527 2.60175 2.60367 2.60815 2.60918 2.61906 2.62478 2.62847 2.63140 2.63918 2.65406 2.66187 2.66204 2.66780 2.68335 2.68571 2.69297 2.69828 2.70121 2.70210 2.70455 2.71060 2.72235 2.72914 2.73282 2.73392 2.73968 2.74368 2.74846 2.74872 2.75288 2.75875 2.76703 2.77208 2.77565 2.77887 2.78452 2.78697 2.79355 2.79458 2.80157 2.80501 2.80947 2.81269 2.82305 2.82581 2.83472 2.84137 2.84573 2.84811 2.85260 2.85569 2.86297 2.86799 2.87250 2.87827 2.88106 2.88683 2.88981 2.89707 2.89835 2.90133 2.91307 2.91698 2.92083 2.92367 2.92759 2.93306 2.93826 2.94161 2.94372 2.94484 2.94533 2.95224 2.95872 2.95967 2.96169 2.96296 2.97417 2.97696 2.98316 2.98774 2.99102 2.99600 3.00460 3.00986 3.02116 3.02204 3.02520 3.02919 3.03630 3.03915 3.05672 3.06459 3.07506 3.10025 3.10758 3.11078 3.12220 3.12598 3.13297 3.13971 3.17090 3.17455 3.17559 3.19062 3.19758 3.20192 3.20345 3.20732 3.21449 3.23013 3.23408 3.23652 3.24243 3.24675 3.26540 3.27595 3.28495 3.30271 3.31754 3.32753 3.34414 3.34658 3.34752 3.37436 3.38583 3.41217 3.42604 3.42865 3.44141 3.47074 3.49582 3.51052 3.51427 3.52953 3.55191 3.56101 3.57642 3.57866 3.58645 3.59234 3.59763 3.60762 3.61602 3.64202 3.64959 3.67458 3.71142 3.72286 3.73423 3.74147 3.75247 3.76391 3.76466 3.79662 3.79861 3.79966 3.80065 3.82143 3.82187 3.82580 3.82787 3.82949 3.83102 3.85316 3.87695 3.95792 3.97304 3.99921 4.01266 4.01544 4.01609 4.03351 4.04460 4.06569 4.06644 4.10182 4.14322 4.14620 4.15610 4.15856 4.16347 4.16631 4.17799 4.18262 4.19017 4.20684 4.22127 4.24862 4.27756 4.29861 4.31465 4.31870 4.32268 4.37876 4.42140 4.50512 4.85063 4.85165 4.85623 4.86790 4.88098 4.89165 5.04834 5.05671 5.10788 5.10873 5.26790 5.38890 5.38926 5.48252 5.65431 5.65525 5.74433 23.62217 23.64373 23.68104 23.69454 23.81859 23.81995 23.84261 23.86842 23.87079 23.89620 23.89665 23.92183 23.92652 23.92780 23.93179 23.93598 23.95610 23.96550 23.97536 23.98157 23.98916 23.99389 24.00427 24.01079 24.05705 24.07660 24.08316 24.08441 24.09782 24.10639 24.11833 24.12901 24.18240 24.18462 24.19247 24.19812 35.59737 35.60314 49.92028 49.92231 50.04570 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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 N C C C H H C H H H H O H H N C C C H H C H H H H O H H O C H H C C C C H C H C H H C H H H C H H H 0.863585 0.557290 -0.444091 -0.405462 -0.536857 0.144590 0.048562 0.155581 -0.420084 0.124637 0.132001 0.523987 -0.469681 -0.250920 -0.579267 0.154571 0.091030 0.131610 -0.580208 0.121725 0.132046 0.668205 -0.195607 -0.232713 -0.722933 0.157140 -0.858085 0.125406 0.543525 0.124585 0.125034 0.189521 -0.162192 0.039156 -0.260201 0.145304 0.162980 -0.516023 0.154975 0.160689 0.166661 0.142269 -0.208241 0.169770 0.147175 0.180329 -0.175857 0.034612 -0.255272 0.147610 0.162946 -0.507042 0.157977 0.160445 0.168228 0.142322 -0.207440 0.170490 0.146842 0.157982 -0.509505 0.196925 0.143025 0.166506 0.244993 -0.126864 -0.928665 0.141652 -0.541550 0.133899 0.792151 0.127723 0.131468 -0.552145 0.149017 0.171188 0.144701 -0.392986 0.169014 0.145894 0.148339 0.00000 -0.4216 0.3038 0.3321 0.6167 -249.6940 -233.4760 -236.5970 3.3174 3.9674 9.0898 -9.7717 6.4463 3.3253 3.3174 3.9674 9.0898 -9.2852 76.0221 -21.7993 62.5094 119.2747 -80.9556 -36.8022 -4.1806 -24.3828 34.6912 -22946.8295 -11057.9361 -7352.0685 -684.6301 -78.8839 -791.1905 378.2356 -508.7532 184.1051 -6057.5930 -4990.7366 -3375.2709 723.3353 -36.5203 67.8939 GINC-KIMIK2192 EGARCIAP 2024-07-11T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1731.6021951 RMSD=1.508e-09 Dipole=-0.1658772,0.1195234,0.1306649 Quadrupole=-7.2649847,4.7926711,2.4723136,2.4663849,2.9496711,6.7580512 PG=C01 [X(C36H40N2O3)] 0 -0.140565 0.298197 -0.900561 0 -1.439789 -0.357639 -0.414755 0 -2.623714 -0.139101 -1.1397 0 -1.554206 -1.02599 0.805857 0 -3.851561 -0.594504 -0.683819 0 -2.579792 0.414286 -2.072726 0 -2.78226 -1.504396 1.269401 0 -0.672458 -1.192694 1.415473 0 -3.96154 -1.302037 0.53289 0 -4.743878 -0.375753 -1.262075 0 -2.803225 -2.045515 2.208269 0 1.146513 -0.282388 -0.280878 0 2.207938 0.566738 0.06251 0 1.35954 -1.658704 -0.156917 0 3.415153 0.064861 0.533486 0 2.088681 1.637782 -0.059005 0 2.563523 -2.173568 0.325273 0 0.569961 -2.353684 -0.426336 0 3.621895 -1.320282 0.684448 0 4.22131 0.756689 0.758231 0 2.661487 -3.248085 0.428751 0 0.019834 0.188724 -2.427853 0 0.490589 1.267249 -3.182788 0 -0.230324 -1.02266 -3.086312 0 0.697242 1.136352 -4.557705 0 0.69468 2.2114 -2.691978 0 -0.020694 -1.148225 -4.457562 0 -0.600761 -1.874238 -2.523246 0 0.445301 -0.069148 -5.221948 0 1.063133 1.991173 -5.122828 0 -0.224508 -2.100263 -4.94329 0 4.871145 -1.797861 1.140306 0 5.373508 -1.231389 2.401266 0 5.113171 -3.238354 1.081553 0 6.849267 -1.574979 2.574967 0 4.804171 -1.633028 3.258435 0 5.255178 -0.146022 2.399895 0 6.599246 -3.518673 1.301091 0 4.525052 -3.784036 1.841734 0 4.826238 -3.614179 0.094367 0 7.208897 -1.230183 3.549021 0 7.437494 -1.082544 1.783142 0 7.058441 -2.983057 2.537244 0 6.778847 -4.59712 1.340357 0 7.178124 -3.092535 0.46536 0 -5.227628 -1.731283 0.981837 0 -6.047684 -2.496706 0.029935 0 -5.320892 -2.29579 2.327349 0 -7.487329 -2.576796 0.527253 0 -5.646915 -3.518988 -0.086393 0 -6.033264 -2.017849 -0.950869 0 -6.787243 -2.389084 2.747734 0 -4.860895 -3.298928 2.381067 0 -4.796486 -1.642266 3.031411 0 -8.082151 -3.215328 -0.132511 0 -7.929879 -1.567104 0.539741 0 -7.552387 -3.156798 1.825855 0 -6.870279 -2.888158 3.717636 0 -7.207048 -1.373437 2.834333 0 -0.215996 1.714433 -0.63266 0 -0.533331 2.093235 0.712927 0 -1.613221 1.982427 0.878808 0 -0.018654 1.444634 1.432374 0 -0.098128 3.523915 0.888422 0 1.024143 3.851109 1.654997 0 -0.79178 4.556647 0.244136 0 1.43836 5.17869 1.783456 0 1.582537 3.060551 2.15133 0 -0.374342 5.879495 0.368901 0 -1.659888 4.315592 -0.364653 0 0.746371 6.214488 1.144868 0 2.31334 5.41193 2.386148 0 -0.924609 6.667525 -0.140863 0 1.172961 7.655273 1.303181 0 1.054009 8.212778 0.36739 0 0.565737 8.165806 2.062483 0 2.219768 7.73246 1.614829 0 0.640567 -0.201062 -6.714305 0 -0.30798 -0.069237 -7.252083 0 1.339125 0.551251 -7.095428 0 1.027377 -1.190878 -6.981804