Gaussian 16 1-Nov-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=superfinegrid) scf=maxcycle=1000 567.9261063999995 0 1 AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;69,74,68,77,79,80,78,82,81,89,67;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);(5,6)(8,9);/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;11-1;/rA:91nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHOCCHHHHCHHCCCCFFHHHHHHNHH/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;s1;;s68;s68;s68;s69;s69;s69;s74;s74;s74;s67s68;s78;s78;s80;s79;s77;s77;s80;s79;s80;s79;s77;s89;s89;/rC:3.2663,-.5433,3.4982;5.1983,1.6332,3.6411;6.1987,-.2599,3.6692;6.264,-1.5834,6.2329;6.3504,-.5142,6.0367;4.963,.2944,3.5828;6.5526,1.9053,3.7697;6.9303,2.9101,3.8352;7.1855,.7098,3.7818;8.2276,.457,3.8636;6.4318,-1.6803,3.6849;6.5042,-2.3266,4.9275;7.2941,-1.9273,7.3152;7.1326,-1.3027,8.197;8.3145,-1.759,6.9631;7.2168,-2.9682,7.6362;6.7229,-3.704,4.9213;6.7757,-4.2419,5.859;6.8531,-4.4001,3.7269;7.0183,-5.4709,3.7431;6.7549,-3.7359,2.5129;6.8329,-4.2966,1.5901;6.5369,-2.358,2.4635;6.3532,-1.6572,1.1268;6.3047,-.5833,1.3098;5.0179,-2.0739,.4901;5.0045,-3.1433,.2675;4.853,-1.537,-.4459;4.1816,-1.8636,1.1599;7.5274,-1.9033,.1709;7.6075,-2.9554,-.1107;8.4768,-1.603,.6205;7.3904,-1.3283,-.7482;4.1399,2.6091,3.5903;3.8602,3.2257,2.3598;2.7752,4.0996,2.3145;2.5143,4.585,1.3837;2.0097,4.3479,3.4474;1.1626,5.0204,3.3871;2.3212,3.7369,4.6517;1.7162,3.9409,5.5259;3.3952,2.8503,4.7521;3.7093,2.184,6.0832;4.5644,1.5234,5.9404;4.1058,3.2227,7.1425;4.9546,3.8253,6.8105;4.3867,2.7252,8.0742;3.2797,3.9022,7.3647;2.5397,1.3151,6.5672;1.6476,1.9166,6.7567;2.8035,.8099,7.4992;2.2818,.5513,5.8311;4.6611,2.8941,1.1082;5.6665,2.606,1.4198;4.8137,4.0802,.1504;3.8651,4.3525,-.3172;5.5055,3.8191,-.6538;5.2054,4.9631,.6604;4.0416,1.6865,.3872;3.9718,.8231,1.0485;4.645,1.4069,-.4798;3.0337,1.9212,.0393;4.8309,-1.8425,6.726;4.0945,-1.5684,5.9679;4.6245,-1.2617,7.6284;4.6859,-2.8995,6.9623;1.6038,-1.3324,3.5891;.2257,-1.3515,1.5728;1.1601,-.6668,.5782;-.8129,-1.1997,1.2664;.4138,-2.43,1.5672;2.1669,-.6246,1.0019;.8397,.369,.4283;1.2259,-1.3809,-.7716;.2096,-1.5416,-1.1529;1.6716,-2.3723,-.6433;2.0302,-.6115,-1.8137;.4006,-.899,3.0369;-.6641,-1.5687,3.9124;.3374,.6297,3.1694;-.7928,1.1977,2.5351;-1.9868,-1.2698,3.5082;1.5621,.3733,-1.9679;3.0347,-.4234,-1.4262;.3007,.9196,4.2207;-.5575,-1.2376,4.9472;1.2196,1.076,2.7067;-.5448,-2.6522,3.8593;2.165,-1.3866,-3.0551;1.248,-1.5797,-3.4462;2.6726,-.8558,-3.7551;/R:/0/N:13,63,26,30,45,49,55,59,69,74,19,38,17,21,40,36,68,77,9,7,79,80,4,24,43,53,12,23,42,35,11,34,6,78,1,82,81,89,3,2,67/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(36,37)(39,40)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3 g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2884875.1.iqtc09bis.q/Gau-62121.inp" -scrdir="/scratch/2884875.1.iqtc09bis.q/" mem=13000MB nprocshared=6 #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=1,4-dioxane) nosymm cphf 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-7,124=31/1,2,3 4//1 5/5=2,6=6,7=1000,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 99/5=1,9=1/99 Title 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 82 83 84 85 86 87 88 89 90 91 63 14 14 12 1 12 12 1 12 1 12 12 12 1 1 1 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 16 12 12 1 1 1 1 12 1 1 12 12 12 12 19 19 1 1 1 1 1 1 14 1 1 62.9295992 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 3 2 2 0 1 0 0 1 0 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 1 1 1 0 1 1 0 0 0 0 1 1 1 1 1 1 1 1 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) 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= 2406 RedAO= T EigKep= 1.14D-06 NBF= 2406 NBsUse= 2373 1.00D-06 EigRej= 9.84D-07 NBFU= 2373 (5D, 7F) 5 8 10 14 15 16 18 20 22 25 27 28 29 31 32 33 37 39 41 44 46 47 48 50 51 52 54 56 57 58 60 61 62 64 65 66 70 71 72 73 75 76 83 84 85 86 87 88 90 91 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 4 6 7 9 11 12 13 17 19 21 23 24 26 30 34 35 36 38 40 42 43 45 49 53 55 59 63 68 69 74 77 78 79 80 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 2 3 89 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 67 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 81 82 S 6 1.00 3.5479100441e+04 5.3184728983e+03 1.2104810975e+03 3.4285518140e+02 1.1201943181e+02 4.0714740248e+01 2.1545014888e-04 1.6700686527e-03 8.6733211476e-03 3.5049933175e-02 1.1165320133e-01 2.5988506647e-01 S 2 1.00 1.6039678111e+01 6.5038186740e+00 3.9422966880e-01 2.4998238551e-01 S 1 1.00 1.5440477509e+00 1.0000000000e+00 S 1 1.00 6.1223452862e-01 1.0000000000e+00 S 1 1.00 2.4027979698e-01 1.0000000000e+00 S 1 1.00 9.0918446478e-02 1.0000000000e+00 P 4 1.00 8.0233900483e+01 1.8594010743e+01 5.6867902653e+00 1.9511006294e+00 6.3685999134e-03 4.4303143530e-02 1.6867248708e-01 3.6166346255e-01 P 1 1.00 6.6970211298e-01 4.4202901491e-01 P 1 1.00 2.1651300410e-01 2.4319875730e-01 P 1 1.00 5.9613282472e-02 1.0000000000e+00 D 1 1.00 3.1070000000e+00 1.0000000000e+00 D 1 1.00 8.5500000000e-01 1.0000000000e+00 D 1 1.00 1.8608388111e-01 1.0000000000e+00 F 1 1.00 1.9170000000e+00 1.0000000000e+00 1 S 8 1.00 3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01 2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01 S 4 1.00 4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00 -2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01 S 2 1.00 1.3741372006e+01 2.2431246833e+00 -2.2736061821e-01 7.1761210873e-01 S 1 1.00 8.9370549079e-01 1.0000000000e+00 S 1 1.00 1.0836699534e-01 1.0000000000e+00 S 1 1.00 3.8806178058e-02 1.0000000000e+00 P 6 1.00 2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00 2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01 P 3 1.00 3.7596171210e+01 5.1240690810e+00 2.0119996085e+00 -2.8991094530e-02 5.4919083831e-01 9.3793330488e-01 P 1 1.00 7.3860686002e-01 1.0000000000e+00 P 1 1.00 2.7110000000e-01 1.0000000000e+00 P 1 1.00 9.9540000000e-02 1.0000000000e+00 P 1 1.00 3.4015997020e-02 1.0000000000e+00 D 4 1.00 7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00 1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01 D 1 1.00 9.5362061236e-01 3.9427042447e-01 D 1 1.00 2.8420862520e-01 2.3091146816e-01 D 1 1.00 8.5000000000e-02 1.0000000000e+00 F 1 1.00 4.9360000000e+00 1.0000000000e+00 F 1 1.00 1.2090000000e+00 1.0000000000e+00 G 1 1.00 3.2450000000e+00 1.0000000000e+00 0.10000e-02 0.10000e-05 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 91 91 91 1.00e+00 60 T Grimme-D3 -0.1432615633 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 0 0 0 0 0 0 0 0 0 0 567.9261063999995 AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;69,74,68,77,79,80,78,82,81,89,67;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);(5,6)(8,9);/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;11-1;/rA:91nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHOCCHHHHCHHCCCCFFHHHHHHNHH/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;s1;;s68;s68;s68;s69;s69;s69;s74;s74;s74;s67s68;s78;s78;s80;s79;s77;s77;s80;s79;s80;s79;s77;s89;s89;/rC:3.2663,-.5433,3.4982;5.1983,1.6332,3.6411;6.1987,-.2599,3.6692;6.264,-1.5834,6.2329;6.3504,-.5142,6.0367;4.963,.2944,3.5828;6.5526,1.9053,3.7697;6.9303,2.9101,3.8353;7.1855,.7098,3.7818;8.2276,.457,3.8636;6.4318,-1.6803,3.6849;6.5042,-2.3266,4.9275;7.2941,-1.9273,7.3152;7.1326,-1.3026,8.197;8.3145,-1.759,6.9631;7.2168,-2.9682,7.6362;6.7229,-3.704,4.9213;6.7757,-4.2419,5.859;6.8531,-4.4001,3.7269;7.0182,-5.4709,3.7431;6.7548,-3.7359,2.5129;6.8329,-4.2966,1.5901;6.5369,-2.358,2.4635;6.3532,-1.6572,1.1268;6.3047,-.5833,1.3098;5.0179,-2.0739,.4901;5.0045,-3.1433,.2675;4.853,-1.537,-.4459;4.1816,-1.8636,1.1599;7.5274,-1.9033,.1709;7.6075,-2.9555,-.1107;8.4768,-1.603,.6205;7.3904,-1.3283,-.7482;4.1399,2.6091,3.5903;3.8602,3.2257,2.3598;2.7752,4.0996,2.3145;2.5143,4.585,1.3837;2.0098,4.3479,3.4474;1.1626,5.0204,3.3871;2.3212,3.7369,4.6517;1.7162,3.9408,5.5259;3.3953,2.8503,4.7521;3.7093,2.184,6.0832;4.5644,1.5234,5.9404;4.1058,3.2227,7.1425;4.9546,3.8253,6.8105;4.3867,2.7252,8.0742;3.2797,3.9022,7.3647;2.5397,1.3151,6.5672;1.6476,1.9166,6.7567;2.8035,.8099,7.4992;2.2818,.5512,5.8311;4.6611,2.8941,1.1082;5.6665,2.606,1.4197;4.8137,4.0802,.1504;3.8652,4.3525,-.3173;5.5055,3.8191,-.6538;5.2054,4.9631,.6604;4.0416,1.6865,.3872;3.9718,.8231,1.0485;4.645,1.4069,-.4798;3.0337,1.9212,.0393;4.8309,-1.8425,6.726;4.0944,-1.5684,5.9679;4.6245,-1.2617,7.6285;4.6859,-2.8995,6.9623;1.6038,-1.3324,3.5891;.2257,-1.3515,1.5728;1.1601,-.6668,.5782;-.8129,-1.1997,1.2664;.4138,-2.43,1.5672;2.1669,-.6246,1.0019;.8397,.369,.4282;1.2259,-1.3809,-.7716;.2096,-1.5416,-1.1529;1.6716,-2.3723,-.6433;2.0302,-.6115,-1.8137;.4006,-.899,3.0369;-.6641,-1.5687,3.9124;.3374,.6297,3.1694;-.7928,1.1976,2.5351;-1.9868,-1.2698,3.5082;1.5622,.3733,-1.9679;3.0347,-.4234,-1.4262;.3007,.9196,4.2207;-.5575,-1.2377,4.9472;1.2196,1.076,2.7067;-.5448,-2.6522,3.8593;2.165,-1.3866,-3.0551;1.248,-1.5797,-3.4462;2.6726,-.8558,-3.755;/R:/0/N:13,63,26,30,45,49,55,59,69,74,19,38,17,21,40,36,68,77,9,7,79,80,4,24,43,53,12,23,42,35,11,34,6,78,1,82,81,89,3,2,67/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(36,37)(39,40)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3 0.0875523 0.0729516 0.0641446 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2551 2536 2545 2548 2551 MxSgAt= 91 MxSgA2= 91. 1 Closed 1 1 1 -3403.98831158904 -3404.46297042217 -0.474658833136 -3406.09276239230 -1.629791970126 -3406.17543452447 -0.082672132166 -3406.36094360612 -0.185509081655 -3406.36884973944 -0.007906133314 -3406.37057956286 -0.001729823425 -3406.37074349352 -0.000163930661 -3406.37076738570 -0.000023892180 -3406.37076867465 -0.000001288947 -3406.37076891173 -0.000000237083 -3406.37076894802 -0.000000036287 -3406.37076896694 -0.000000018923 -3406.37076896360 0.000000003340 -3406.37076895158 0.000000012025 -3406.37076895317 -0.000000001593 -3406.37076894962 0.000000003554 -3406.37076893875 0.000000010870 -3406.37076893740 0.000000001342 -3406.37076893674 0.000000000664 -3406.37076894 20 3.394306490498e+03 -2.049863445509e+04 7.466644539692e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1689193293 LenY= 1681835637 Requested convergence on RMS density matrix=1.00D-06 within1000 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT355318.200S Thu Nov 2 09:14:36 2023 -24.64155 -24.63877 -19.05053 -14.39122 -14.39102 -14.28768 -10.23433 -10.22481 -10.22401 -10.22382 -10.22309 -10.21521 -10.21151 -10.19798 -10.19325 -10.19258 -10.19233 -10.19191 -10.18531 -10.18422 -10.18294 -10.18231 -10.17999 -10.17960 -10.17904 -10.17632 -10.17629 -10.17600 -10.17596 -10.16226 -10.16213 -10.16190 -10.16094 -10.15840 -10.15732 -10.15500 -10.15444 -10.14823 -10.14427 -10.13689 -4.26772 -2.76460 -2.75897 -2.75702 -1.16357 -1.15834 -1.05751 -0.95473 -0.93844 -0.87967 -0.87167 -0.86217 -0.82214 -0.82116 -0.79804 -0.79243 -0.78908 -0.77610 -0.75839 -0.73808 -0.73248 -0.73159 -0.73129 -0.68820 -0.68654 -0.68482 -0.68398 -0.68385 -0.66946 -0.66614 -0.64618 -0.63932 -0.63828 -0.61201 -0.60594 -0.59981 -0.58910 -0.58173 -0.57064 -0.55654 -0.54802 -0.54676 -0.53088 -0.52178 -0.51436 -0.49863 -0.49420 -0.48515 -0.47833 -0.47434 -0.47336 -0.47246 -0.46752 -0.46079 -0.46063 -0.45575 -0.45544 -0.45062 -0.44716 -0.44328 -0.44163 -0.43971 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1.16533 1.16663 1.16960 1.17355 1.17749 1.17856 1.17970 1.18039 1.18623 1.18831 1.18913 1.19424 1.19588 1.19903 1.19952 1.20208 1.20729 1.20910 1.20995 1.21307 1.21539 1.21747 1.21974 1.22093 1.22328 1.22629 1.22834 1.23318 1.23504 1.23636 1.24050 1.24324 1.24457 1.24569 1.24755 1.25096 1.25164 1.25467 1.25544 1.25657 1.26121 1.26296 1.26445 1.26908 1.27071 1.27231 1.27481 1.27780 1.27814 1.28091 1.28350 1.28415 1.28696 1.29005 1.29246 1.29360 1.29684 1.30089 1.30222 1.30471 1.30854 1.31028 1.31285 1.31485 1.31669 1.31917 1.32217 1.32275 1.32557 1.32898 1.32937 1.33329 1.33560 1.33778 1.34067 1.34397 1.34591 1.34751 1.34978 1.35127 1.35240 1.35806 1.36130 1.36264 1.36429 1.36504 1.36860 1.37004 1.37122 1.37189 1.37531 1.37654 1.38183 1.38367 1.38603 1.38873 1.38884 1.39313 1.39430 1.39595 1.39994 1.40150 1.40335 1.40476 1.40718 1.40880 1.41162 1.41246 1.41585 1.41877 1.42089 1.42451 1.42588 1.42875 1.43065 1.43125 1.43590 1.43635 1.43779 1.43998 1.44328 1.44399 1.44660 1.44851 1.45181 1.45415 1.45474 1.45792 1.45994 1.46080 1.46227 1.46367 1.46692 1.46806 1.47112 1.47396 1.47620 1.47862 1.47940 1.48290 1.48435 1.48553 1.48978 1.49198 1.49620 1.49652 1.49720 1.50280 1.50334 1.50490 1.51004 1.51286 1.51316 1.51469 1.51637 1.51914 1.52466 1.52750 1.53074 1.53126 1.53538 1.53875 1.54004 1.54231 1.54283 1.54476 1.54676 1.55111 1.55457 1.55731 1.56030 1.56199 1.56598 1.56821 1.56913 1.57110 1.57250 1.57710 1.57810 1.58004 1.58275 1.58616 1.58889 1.59085 1.59323 1.59501 1.60132 1.60307 1.60514 1.60876 1.60987 1.61397 1.61537 1.62051 1.62129 1.62517 1.62799 1.62935 1.63267 1.63576 1.63837 1.63980 1.64486 1.64773 1.64916 1.65020 1.65169 1.65780 1.65912 1.66218 1.66416 1.66676 1.66932 1.66991 1.67398 1.67622 1.68017 1.68462 1.68770 1.68976 1.69272 1.69422 1.69858 1.70133 1.70227 1.70305 1.70404 1.70774 1.71377 1.71695 1.72169 1.72344 1.72613 1.72678 1.72826 1.73177 1.73516 1.73597 1.74181 1.74401 1.74706 1.75256 1.75377 1.75527 1.75723 1.76196 1.76368 1.76514 1.76773 1.77106 1.77206 1.77542 1.77856 1.77986 1.78192 1.78665 1.78734 1.79157 1.79482 1.79694 1.79854 1.80336 1.80407 1.80662 1.81000 1.81081 1.81306 1.81370 1.81718 1.82088 1.82483 1.82902 1.83051 1.83409 1.83699 1.83900 1.84266 1.84354 1.84566 1.84701 1.85087 1.85400 1.85663 1.85790 1.86014 1.86321 1.86776 1.86938 1.87309 1.87553 1.87613 1.88040 1.88285 1.88460 1.88678 1.89111 1.89398 1.89699 1.90405 1.90575 1.90934 1.90978 1.91534 1.91733 1.92312 1.92469 1.93535 1.93870 1.94004 1.94410 1.94747 1.94984 1.95159 1.95778 1.95909 1.96152 1.96380 1.96692 1.97258 1.97313 1.98017 1.98371 1.98484 1.99232 1.99280 1.99529 2.00141 2.00330 2.01031 2.01043 2.01551 2.01977 2.02567 2.03100 2.03350 2.03520 2.03945 2.04523 2.04740 2.05262 2.05350 2.05598 2.05985 2.06693 2.07254 2.07645 2.08214 2.09159 2.09346 2.09443 2.10254 2.10645 2.10776 2.11311 2.11672 2.11880 2.12352 2.12991 2.13094 2.13142 2.13739 2.14129 2.14700 2.15012 2.16026 2.16226 2.16601 2.17071 2.17528 2.18163 2.18490 2.19037 2.19459 2.19897 2.20254 2.20663 2.21196 2.21535 2.21880 2.22000 2.22497 2.22754 2.23675 2.24439 2.24943 2.25148 2.26387 2.26445 2.27590 2.27697 2.27997 2.28799 2.29343 2.29480 2.29815 2.30094 2.30604 2.30879 2.31401 2.31932 2.31952 2.32429 2.32849 2.33639 2.33693 2.34233 2.34545 2.34631 2.35514 2.35916 2.36232 2.36707 2.36748 2.36978 2.37595 2.37816 2.38700 2.38825 2.39538 2.39945 2.40116 2.40572 2.40872 2.41338 2.41827 2.42512 2.42811 2.43091 2.44008 2.44349 2.44929 2.45237 2.45793 2.45948 2.46726 2.47500 2.47819 2.48275 2.48511 2.48755 2.49382 2.49892 2.50693 2.50825 2.51142 2.51723 2.52464 2.53695 2.54366 2.54578 2.56020 2.56401 2.56884 2.57884 2.58085 2.58801 2.59224 2.60088 2.60612 2.60749 2.61185 2.61992 2.62369 2.62642 2.63476 2.63512 2.64420 2.64985 2.65922 2.66247 2.66841 2.67719 2.68041 2.68753 2.68990 2.69480 2.69541 2.69662 2.69986 2.70450 2.70747 2.71522 2.73016 2.73494 2.74257 2.74702 2.75097 2.75758 2.76524 2.76953 2.77340 2.77644 2.77908 2.78416 2.78825 2.79075 2.79095 2.79581 2.80760 2.81120 2.81821 2.82245 2.82448 2.82769 2.83605 2.83747 2.84157 2.84458 2.84597 2.85069 2.85171 2.85422 2.85747 2.86421 2.86799 2.87115 2.87352 2.87793 2.88101 2.88240 2.88676 2.89061 2.89610 2.89664 2.89729 2.89870 2.90877 2.91142 2.91274 2.91680 2.91999 2.92257 2.92562 2.92874 2.93352 2.93672 2.93946 2.94072 2.94230 2.94626 2.94996 2.95228 2.95657 2.96332 2.96676 2.96874 2.97060 2.97449 2.97801 2.98113 2.98461 2.98585 2.99419 2.99518 3.00005 3.00218 3.00644 3.01088 3.01537 3.01865 3.02207 3.02476 3.02710 3.03147 3.03421 3.03616 3.03961 3.04588 3.04845 3.05131 3.05519 3.05963 3.06056 3.06226 3.06758 3.06964 3.07268 3.07878 3.07988 3.08269 3.08455 3.08969 3.09296 3.09456 3.10293 3.10361 3.10507 3.10969 3.11427 3.11831 3.11960 3.12044 3.12359 3.12513 3.12831 3.13238 3.13306 3.13517 3.13728 3.14064 3.14745 3.14787 3.15095 3.15479 3.15806 3.15834 3.15917 3.16324 3.16471 3.16628 3.16868 3.17369 3.17597 3.17876 3.18113 3.18318 3.18697 3.18888 3.19074 3.19220 3.19671 3.19995 3.20229 3.20328 3.20718 3.20763 3.21056 3.21327 3.21441 3.21803 3.22038 3.22458 3.22597 3.23077 3.23167 3.23291 3.23835 3.23897 3.24013 3.24450 3.24695 3.24945 3.25005 3.25405 3.25552 3.25817 3.26065 3.26343 3.26692 3.26950 3.27381 3.27629 3.27749 3.27966 3.28214 3.28769 3.28909 3.29225 3.29461 3.30071 3.30175 3.30342 3.30767 3.31052 3.31290 3.31587 3.31717 3.31911 3.32207 3.32582 3.32860 3.33157 3.33282 3.33512 3.33920 3.33976 3.34418 3.34558 3.34705 3.35259 3.35733 3.35892 3.36085 3.36403 3.36617 3.37006 3.37266 3.37522 3.37675 3.37931 3.38180 3.38498 3.38762 3.38818 3.39259 3.39458 3.39817 3.39965 3.40162 3.40414 3.40739 3.40949 3.41279 3.41680 3.41838 3.42108 3.42371 3.42556 3.42850 3.43157 3.43479 3.43681 3.43854 3.44143 3.44588 3.44660 3.45194 3.45290 3.45473 3.45696 3.46005 3.46284 3.46432 3.46748 3.46751 3.47102 3.47414 3.47648 3.47928 3.48033 3.48303 3.48499 3.48713 3.48859 3.49268 3.49594 3.49718 3.49975 3.50095 3.50487 3.50596 3.50874 3.50992 3.51708 3.52035 3.52174 3.52598 3.52746 3.52951 3.53189 3.53330 3.53853 3.54259 3.54348 3.54508 3.54753 3.54892 3.55140 3.55470 3.55647 3.55865 3.55940 3.56269 3.56637 3.56873 3.57063 3.57250 3.57421 3.57565 3.57863 3.57938 3.58493 3.58771 3.58909 3.59135 3.59649 3.59790 3.59971 3.60319 3.60453 3.60727 3.61069 3.61338 3.61565 3.61976 3.62016 3.62324 3.62601 3.62950 3.63170 3.63549 3.63809 3.64034 3.64228 3.64473 3.64762 3.64962 3.65341 3.65456 3.65643 3.65979 3.66175 3.66337 3.66621 3.66786 3.66958 3.67366 3.67511 3.67969 3.68068 3.68319 3.68664 3.69015 3.69082 3.69373 3.69733 3.70222 3.70420 3.70522 3.70653 3.70937 3.71199 3.71470 3.71609 3.72062 3.72125 3.72770 3.72950 3.73462 3.73939 3.74109 3.74314 3.74689 3.74865 3.75020 3.75434 3.76113 3.76507 3.76602 3.77155 3.77482 3.77553 3.77651 3.78456 3.78782 3.78860 3.79293 3.79766 3.79933 3.80327 3.80498 3.81377 3.81450 3.81620 3.81765 3.82181 3.82429 3.82915 3.83267 3.83488 3.83645 3.83975 3.84349 3.84710 3.84966 3.85216 3.85550 3.85838 3.86051 3.86845 3.86900 3.87180 3.87506 3.87903 3.88067 3.88262 3.88462 3.89239 3.89558 3.89947 3.90203 3.90640 3.90864 3.91041 3.91202 3.91891 3.92024 3.92162 3.92881 3.93220 3.93506 3.93574 3.94080 3.94439 3.94560 3.95186 3.95502 3.95827 3.95861 3.96247 3.96901 3.97264 3.97638 3.98523 3.98599 3.98710 3.99454 3.99955 4.00410 4.00796 4.00950 4.01176 4.01252 4.01994 4.02099 4.02551 4.02891 4.03269 4.03490 4.03949 4.04129 4.04993 4.05189 4.05306 4.05647 4.06291 4.06734 4.06922 4.07039 4.07475 4.07821 4.08251 4.08393 4.08821 4.09110 4.09357 4.09534 4.09776 4.10209 4.10807 4.10959 4.11196 4.11527 4.11656 4.11931 4.12503 4.12586 4.12766 4.13074 4.13274 4.13530 4.13638 4.13839 4.14164 4.14322 4.14705 4.14946 4.15127 4.15306 4.16319 4.16333 4.16669 4.16939 4.17444 4.17834 4.17934 4.17972 4.18335 4.18827 4.19072 4.19300 4.19597 4.19798 4.19912 4.20534 4.20718 4.21338 4.21679 4.21965 4.22403 4.22971 4.23059 4.23577 4.23929 4.24015 4.24242 4.24358 4.24792 4.24829 4.25301 4.25409 4.25608 4.25943 4.26066 4.26440 4.26723 4.26836 4.27207 4.27526 4.27795 4.27906 4.28159 4.28266 4.28498 4.28670 4.28811 4.29112 4.29588 4.29939 4.30030 4.30176 4.30418 4.30646 4.30902 4.30942 4.31339 4.31717 4.31809 4.31932 4.32490 4.32587 4.33066 4.33244 4.33383 4.33528 4.33552 4.34140 4.34184 4.34614 4.34749 4.35163 4.35361 4.35521 4.35824 4.36098 4.36381 4.36609 4.36839 4.37224 4.37454 4.37903 4.38019 4.38256 4.38671 4.38839 4.39161 4.39636 4.39931 4.40411 4.40662 4.40767 4.41183 4.41468 4.41824 4.42054 4.42443 4.42515 4.42750 4.42917 4.43344 4.43585 4.43962 4.43980 4.44921 4.45155 4.45282 4.45714 4.45901 4.45930 4.46472 4.46538 4.46800 4.47222 4.47591 4.48054 4.48554 4.48963 4.49087 4.49218 4.49808 4.49986 4.50126 4.50701 4.50994 4.51469 4.51596 4.51991 4.52270 4.52732 4.52951 4.53170 4.53626 4.53748 4.54585 4.54794 4.55290 4.55804 4.56372 4.56800 4.57064 4.57314 4.57707 4.57991 4.58124 4.58663 4.59491 4.59520 4.59918 4.60538 4.60776 4.61360 4.61648 4.61996 4.62051 4.62684 4.63236 4.63669 4.64091 4.64841 4.65319 4.65466 4.65657 4.65810 4.66793 4.67182 4.67374 4.67997 4.68514 4.68691 4.69023 4.69286 4.69595 4.69679 4.70209 4.70572 4.70984 4.71259 4.71704 4.72156 4.72730 4.72960 4.73421 4.73595 4.73851 4.74290 4.74884 4.75153 4.75413 4.75689 4.75823 4.76282 4.76847 4.77109 4.77283 4.77503 4.77743 4.78010 4.78545 4.79137 4.79317 4.79997 4.80191 4.80496 4.80962 4.81606 4.81758 4.82000 4.82399 4.82601 4.82886 4.83461 4.83783 4.84171 4.84626 4.85028 4.85300 4.85694 4.86186 4.86985 4.87297 4.88008 4.88364 4.88870 4.89211 4.90293 4.90598 4.90800 4.91415 4.91746 4.92039 4.92753 4.92940 4.93454 4.93569 4.94022 4.94357 4.95103 4.95809 4.95949 4.96081 4.96612 4.96758 4.97115 4.97693 4.98294 4.98598 4.99179 4.99464 4.99630 5.00524 5.00695 5.00930 5.01342 5.01804 5.02500 5.02845 5.03119 5.03550 5.03873 5.04148 5.04746 5.05491 5.05628 5.06338 5.06959 5.07352 5.08021 5.08491 5.08869 5.09454 5.09962 5.10258 5.11280 5.11659 5.12540 5.13116 5.13551 5.14141 5.14363 5.14755 5.15219 5.15670 5.15737 5.16177 5.16612 5.17098 5.17185 5.17359 5.18388 5.19237 5.19575 5.20476 5.20585 5.21200 5.21907 5.22512 5.22841 5.23225 5.24225 5.24916 5.25064 5.25637 5.26355 5.26499 5.26709 5.27259 5.27766 5.28528 5.29040 5.29359 5.31173 5.31564 5.32186 5.32493 5.33015 5.33727 5.33874 5.34263 5.34543 5.35669 5.35884 5.36289 5.36680 5.37080 5.37869 5.38213 5.38933 5.39285 5.39330 5.39773 5.40202 5.40373 5.40679 5.41149 5.41333 5.41702 5.41938 5.42109 5.42368 5.43018 5.43447 5.43820 5.44200 5.44328 5.44683 5.44965 5.45273 5.45788 5.46102 5.46545 5.47116 5.47731 5.48173 5.48255 5.48610 5.49236 5.49369 5.50421 5.50708 5.50766 5.51471 5.52051 5.52484 5.53547 5.53694 5.53953 5.54535 5.55142 5.55427 5.56170 5.56794 5.56840 5.57265 5.57983 5.58211 5.58519 5.58991 5.59319 5.59363 5.60130 5.60531 5.60759 5.61502 5.62162 5.62827 5.62957 5.64009 5.64323 5.64825 5.65174 5.65414 5.66351 5.66589 5.66817 5.67845 5.68201 5.69286 5.69464 5.69787 5.71011 5.71618 5.71709 5.72396 5.72741 5.73255 5.73423 5.73874 5.74186 5.74419 5.75089 5.75335 5.76338 5.76539 5.76695 5.77127 5.77508 5.77846 5.78133 5.78514 5.78598 5.79893 5.80120 5.80337 5.80904 5.81002 5.81466 5.81706 5.82375 5.83174 5.83359 5.84438 5.85341 5.86139 5.86495 5.86988 5.87512 5.88192 5.88640 5.88997 5.90144 5.91235 5.92070 5.92149 5.94215 5.94567 5.95227 5.96643 5.97048 5.98049 5.98691 5.99439 6.00347 6.01264 6.01963 6.02559 6.03408 6.03867 6.04053 6.05378 6.05957 6.06979 6.08228 6.08738 6.12249 6.13271 6.15722 6.21236 6.22351 6.26971 6.35853 6.39765 6.47437 6.53912 6.55360 6.56194 6.60696 6.67614 6.75346 6.83182 6.85084 6.89951 6.93122 6.94835 6.95409 6.97874 7.07999 7.08442 7.12687 7.13890 7.17204 7.29414 7.36337 7.36910 7.37967 7.43169 7.49091 7.53537 7.64388 8.64916 8.68898 8.71399 8.75053 8.94025 8.94643 8.96863 8.98195 9.38324 9.44253 12.99236 12.99307 12.99370 12.99471 12.99588 12.99652 12.99922 13.00539 13.05047 13.19371 13.21296 13.21806 13.23246 13.27183 13.32996 13.55727 23.22826 23.26691 23.27058 23.30429 23.30971 23.33616 23.35862 23.37577 23.38421 23.40966 23.46305 23.50055 23.54090 23.54438 23.56340 23.57084 23.58266 23.58686 23.64498 23.67022 23.70275 23.85489 23.88221 23.89024 23.89877 23.90294 23.91928 23.96168 23.99306 24.00446 24.02727 24.04463 24.11940 24.12485 33.07897 33.46254 33.65014 44.83226 57.86727 58.01587 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 82 83 84 85 86 87 88 89 90 91 Cu N N C H C C H C H C C C H H H C H C H C H C C H C H H H C H H H C C C H C H C H C C H C H H H C H H H C H C H H H C H H H C H H H O C C H H H H C H H C C C C F F H H H H H H N H H -1.445337 0.559727 0.453027 1.372364 0.033127 2.023285 -0.137849 0.017438 -0.161246 0.019184 -0.616943 0.236619 -1.321439 0.221833 0.227044 0.184613 -0.280010 -0.005073 -0.254318 0.097112 -0.280496 0.002742 0.156993 1.669656 0.079209 -0.987211 0.282017 0.111170 -0.120633 -1.373976 0.216014 0.215858 0.223838 -0.334013 0.053156 -0.152832 -0.020851 -0.138991 0.042931 -0.276886 -0.054783 0.213395 1.456477 0.221525 -1.313046 0.217189 0.211839 0.216585 -1.070316 0.218896 0.193483 -0.143689 1.535130 0.116148 -1.461297 0.178961 0.235025 0.255630 -1.111984 -0.012250 0.167725 0.268646 -0.939313 -0.092274 0.148524 0.253618 -0.488216 -0.846534 0.292465 0.079194 0.269645 -0.349165 0.201578 -0.306723 0.256951 0.024083 0.112319 1.788903 -0.434243 -0.002361 -0.544370 -0.450601 0.218816 -0.075960 0.141704 0.095116 -0.225072 0.154799 -0.646627 0.109212 0.124391 -0.00000 11.4859 4.0467 1.1613 12.2332 -201.9760 -249.9951 -235.9044 7.8707 43.5097 6.3199 27.3158 -20.7033 -6.6126 7.8707 43.5097 6.3199 -2549.9055 -33.1887 -2185.7027 -932.7228 25.2989 -562.0280 -802.1692 36.6790 -728.1106 -10.9475 -30299.4421 -8458.2164 -22549.4844 1152.1164 -8311.8413 567.7234 -486.2033 -8914.5267 -244.4023 -6516.1607 -8461.0713 -5258.7963 -100.5422 -3038.1155 252.1745 GINC-G1NODER29 ROOT 02-Nov-2023 0 Title 0 1 Version=ES64L-G16RevB.01 HF=-3406.3707689 RMSD=5.394e-07 Dipole=4.518895,1.5921009,0.4568876 Quadrupole=20.3086527,-15.3923648,-4.9162879,5.8516947,32.348383,4.6986546 PG=C01 [X(C34H50Cu1F2N3O1)] 0 3.266294 -0.543295 3.498157 0 5.19834 1.633222 3.641095 0 6.198663 -0.259923 3.669193 0 6.263954 -1.583434 6.232933 0 6.350362 -0.514163 6.036739 0 4.962976 0.294408 3.582834 0 6.55262 1.905328 3.769714 0 6.930329 2.910097 3.835254 0 7.185504 0.709798 3.781751 0 8.227556 0.456971 3.863624 0 6.43183 -1.68026 3.684861 0 6.504169 -2.326575 4.927479 0 7.294085 -1.927284 7.31517 0 7.132616 -1.302648 8.197006 0 8.314495 -1.758975 6.963119 0 7.216844 -2.968226 7.636219 0 6.722866 -3.703985 4.921326 0 6.77569 -4.241851 5.859017 0 6.853084 -4.400134 3.726881 0 7.018248 -5.470865 3.743148 0 6.754845 -3.735904 2.512883 0 6.83289 -4.296584 1.59014 0 6.536924 -2.358047 2.463518 0 6.353153 -1.657193 1.126823 0 6.304721 -0.583333 1.309846 0 5.017937 -2.073856 0.490134 0 5.004493 -3.143272 0.267541 0 4.853019 -1.53697 -0.445895 0 4.181566 -1.863579 1.159854 0 7.52739 -1.903285 0.170896 0 7.607536 -2.955454 -0.110703 0 8.476838 -1.602962 0.620519 0 7.390393 -1.328288 -0.748188 0 4.139868 2.609122 3.590256 0 3.860191 3.225743 2.359839 0 2.775155 4.099624 2.314462 0 2.514253 4.584951 1.3837 0 2.009753 4.347905 3.447379 0 1.162631 5.0204 3.387073 0 2.321185 3.73692 4.651705 0 1.716214 3.940847 5.525925 0 3.395254 2.850258 4.752079 0 3.709285 2.18398 6.083187 0 4.564432 1.523425 5.94042 0 4.105818 3.222665 7.14246 0 4.954613 3.825349 6.810524 0 4.38671 2.725204 8.074183 0 3.279724 3.902212 7.364663 0 2.539697 1.315054 6.567174 0 1.647553 1.916617 6.756712 0 2.803472 0.809931 7.499213 0 2.281804 0.551245 5.831087 0 4.661124 2.894106 1.108213 0 5.666492 2.605976 1.419745 0 4.813667 4.080196 0.150368 0 3.865154 4.352513 -0.317254 0 5.50546 3.819112 -0.653757 0 5.205396 4.963136 0.660396 0 4.041576 1.68651 0.387176 0 3.971814 0.823066 1.048493 0 4.645007 1.406923 -0.479847 0 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