Gaussian 16 31-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 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=ultrafine) 515.9225999999995 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;77,79,80,74,69,68,78,67;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);(2,3);/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;8-1;/rA:89nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHOCCHHHHCHHCCCCHHHHHHHHH/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;s77;s77;s77;s80;s80;s80;s79;s79;s79;/rC:3.2721,-.5473,3.4802;5.1876,1.6685,3.6237;6.1852,-.2249,3.668;6.2072,-1.5341,6.2415;6.2652,-.4652,6.034;4.9479,.3294,3.5734;6.5424,1.9393,3.7557;6.9207,2.9442,3.8166;7.1733,.7436,3.7785;8.2146,.4897,3.8664;6.42,-1.6442,3.6971;6.4701,-2.2834,4.9442;7.2476,-1.8397,7.3258;7.0679,-1.2146,8.2039;8.2625,-1.6432,6.9722;7.2017,-2.8807,7.6528;6.6938,-3.6601,4.9505;6.7289,-4.1922,5.8924;6.851,-4.3627,3.7632;7.0191,-5.4328,3.789;6.7755,-3.7054,2.5436;6.8745,-4.271,1.6258;6.5533,-2.329,2.4825;6.3926,-1.6344,1.1398;6.3397,-.5601,1.3178;5.0678,-2.0537,.4837;5.0635,-3.1222,.2549;4.9133,-1.509,-.4499;4.2223,-1.8518,1.144;7.5828,-1.883,.2047;7.6702,-2.9365,-.0699;8.5241,-1.5784,.6686;7.4606,-1.3126,-.7195;4.1424,2.6575,3.5791;3.8686,3.2846,2.3527;2.8201,4.2026,2.3236;2.5698,4.7039,1.3984;2.0798,4.4776,3.4672;1.2631,5.1881,3.4209;2.3774,3.8461,4.6644;1.7893,4.0673,5.5459;3.419,2.9198,4.7493;3.7201,2.2327,6.0727;4.5707,1.5675,5.9252;4.1181,3.2493,7.1525;4.9718,3.8531,6.8355;4.3926,2.7322,8.0754;3.2957,3.9295,7.3862;2.5394,1.3649,6.5313;1.6484,1.9701,6.7147;2.7881,.8468,7.4605;2.2871,.6123,5.782;4.6357,2.9175,1.0899;5.6388,2.6056,1.3862;4.8012,4.0862,.1132;3.8511,4.3766,-.3403;5.4698,3.7958,-.7004;5.2261,4.9655,.6028;3.9679,1.7186,.3968;3.8813,.8671,1.0717;4.5473,1.4091,-.4763;2.9618,1.979,.062;4.7818,-1.8257,6.7379;4.0376,-1.5776,5.9784;4.5621,-1.2422,7.6354;4.6641,-2.8839,6.9845;1.693,-1.4679,3.5416;.2625,-1.5144,1.5877;1.1485,-.7826,.5822;-.7873,-1.4042,1.2891;.4923,-2.5847,1.5542;2.1607,-.7113,.989;.7959,.2462,.4522;1.2087,-1.4658,-.7848;.1906,-1.6302,-1.1564;1.6538,-2.4599,-.6659;2.0032,-.6711,-1.8204;.4345,-1.0811,3.0688;-.6215,-1.8168,3.9111;.22,.4372,3.2181;2.0493,-1.1927,-2.7803;1.5505,.309,-1.9974;3.0289,-.5015,-1.4844;.2742,.7141,4.2731;1.0056,.9873,2.6957;-.7484,.7622,2.8237;-.488,-1.5642,4.9657;-1.6438,-1.5589,3.6168;-.4914,-2.8966,3.8071;/R:/0/N:77,13,63,26,30,45,49,55,59,79,80,74,69,19,38,17,21,40,36,68,9,7,4,24,43,53,12,23,42,35,11,34,6,78,1,3,2,67/E:(2,3,4,5,6,7,8,9)(10,11)(14,15)(16,17,18,19)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(36,37)/CRV:14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3 g16 /aplic/Gaussian/g16a03_iqtc05/g16/l1.exe "/scratch/2816770.1.iqtc05.q/Gau-31226.inp" -scrdir="/scratch/2816770.1.iqtc05.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=-5,124=31/1,2,3 4//1 5/5=2,6=6,38=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 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /aplic/Gaussian/g16a03_iqtc05/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= 2306 RedAO= T EigKep= 1.16D-06 NBF= 2306 NBsUse= 2275 1.00D-06 EigRej= 9.49D-07 NBFU= 2275 (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 81 82 83 84 85 86 87 88 89 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 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 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 89 89 89 1.00e+00 60 T Grimme-D3 -0.1367503563 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 0 515.9225999999995 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;77,79,80,74,69,68,78,67;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);(2,3);/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;8-1;/rA:89nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHOCCHHHHCHHCCCCHHHHHHHHH/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;s77;s77;s77;s80;s80;s80;s79;s79;s79;/rC:3.2721,-.5473,3.4802;5.1876,1.6685,3.6237;6.1852,-.2249,3.668;6.2072,-1.5341,6.2415;6.2652,-.4652,6.034;4.9479,.3294,3.5734;6.5424,1.9393,3.7557;6.9207,2.9442,3.8166;7.1733,.7436,3.7785;8.2146,.4897,3.8664;6.42,-1.6442,3.6971;6.4701,-2.2834,4.9442;7.2476,-1.8397,7.3258;7.0679,-1.2146,8.2039;8.2625,-1.6432,6.9722;7.2017,-2.8807,7.6528;6.6938,-3.6601,4.9504;6.7289,-4.1922,5.8924;6.8509,-4.3626,3.7632;7.0191,-5.4328,3.789;6.7755,-3.7054,2.5436;6.8745,-4.271,1.6258;6.5533,-2.329,2.4825;6.3926,-1.6345,1.1398;6.3397,-.5601,1.3178;5.0678,-2.0537,.4837;5.0635,-3.1222,.2549;4.9133,-1.509,-.4499;4.2223,-1.8517,1.144;7.5828,-1.883,.2047;7.6702,-2.9365,-.0699;8.5241,-1.5784,.6686;7.4606,-1.3126,-.7195;4.1424,2.6575,3.5791;3.8686,3.2846,2.3527;2.8201,4.2026,2.3236;2.5698,4.7039,1.3984;2.0798,4.4776,3.4672;1.2631,5.1881,3.4209;2.3774,3.8461,4.6644;1.7893,4.0673,5.5459;3.419,2.9199,4.7493;3.7201,2.2327,6.0727;4.5707,1.5675,5.9252;4.1181,3.2493,7.1525;4.9718,3.8531,6.8355;4.3926,2.7322,8.0754;3.2957,3.9295,7.3862;2.5394,1.3649,6.5313;1.6484,1.9701,6.7147;2.7881,.8468,7.4605;2.2871,.6123,5.782;4.6357,2.9175,1.0899;5.6388,2.6056,1.3862;4.8012,4.0862,.1132;3.8511,4.3766,-.3403;5.4698,3.7958,-.7004;5.2261,4.9655,.6028;3.9679,1.7186,.3968;3.8813,.8671,1.0717;4.5473,1.4091,-.4764;2.9618,1.979,.062;4.7818,-1.8258,6.7379;4.0376,-1.5776,5.9784;4.5621,-1.2422,7.6354;4.6641,-2.8839,6.9845;1.693,-1.4679,3.5416;.2625,-1.5144,1.5877;1.1485,-.7826,.5822;-.7873,-1.4041,1.2891;.4923,-2.5847,1.5542;2.1607,-.7113,.989;.7959,.2462,.4522;1.2087,-1.4658,-.7848;.1906,-1.6302,-1.1564;1.6538,-2.4599,-.6659;2.0032,-.6711,-1.8204;.4345,-1.0811,3.0688;-.6215,-1.8168,3.9111;.22,.4372,3.2181;2.0493,-1.1927,-2.7803;1.5505,.309,-1.9974;3.0289,-.5015,-1.4844;.2742,.7142,4.2731;1.0056,.9873,2.6957;-.7484,.7622,2.8237;-.488,-1.5642,4.9657;-1.6438,-1.5589,3.6167;-.4914,-2.8966,3.8071;/R:/0/N:77,13,63,26,30,45,49,55,59,79,80,74,69,19,38,17,21,40,36,68,9,7,4,24,43,53,12,23,42,35,11,34,6,78,1,3,2,67/E:(2,3,4,5,6,7,8,9)(10,11)(14,15)(16,17,18,19)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(36,37)/CRV:14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3 0.1030514 0.0887062 0.0765989 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2487 2470 2472 2480 2487 MxSgAt= 89 MxSgA2= 89. 1 Closed 1 1 1 -3149.97721033051 -3150.34785924124 -0.370648910730 -3152.05134229273 -1.703483051495 -3152.24254620661 -0.191203913882 -3152.41715958269 -0.174613376080 -3152.42737583182 -0.010216249130 -3152.42984792850 -0.002472096674 -3152.43004232824 -0.000194399741 -3152.43007295408 -0.000030625842 -3152.43007540289 -0.000002448814 -3152.43007562818 -0.000000225290 -3152.43007567221 -0.000000044020 -3152.43007568185 -0.000000009642 -3152.43007567829 0.000000003552 -3152.43007568635 -0.000000008053 -3152.43007568751 -0.000000001161 -3152.43007568970 -0.000000002195 -3152.43007568781 0.000000001892 -3152.43007568326 0.000000004555 -3152.43007568331 -0.000000000051 -3152.43007568 20 3.141326529866e+03 -1.847809225245e+04 6.661412758293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1690436474 LenY= 1683699854 Requested convergence on RMS density matrix=1.00D-06 within 128 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. PT1481125.500S Sat Jun 3 15:16:07 2023 -19.02812 -14.38665 -14.38627 -10.22941 -10.22090 -10.22074 -10.21999 -10.21983 -10.19045 -10.18964 -10.18920 -10.18904 -10.18259 -10.18120 -10.18086 -10.18020 -10.17970 -10.17780 -10.17743 -10.17419 -10.17373 -10.17357 -10.17352 -10.16030 -10.15977 -10.15975 -10.15961 -10.15474 -10.15309 -10.15277 -10.15092 -10.14685 -10.14456 -10.13634 -10.12822 -10.12511 -10.12137 -4.25899 -2.75591 -2.75012 -2.74799 -1.05289 -0.95068 -0.91218 -0.87672 -0.85922 -0.81924 -0.81847 -0.79502 -0.78975 -0.78573 -0.77649 -0.75516 -0.73505 -0.73203 -0.72973 -0.72874 -0.68950 -0.68527 -0.68320 -0.68243 -0.68100 -0.66315 -0.65541 -0.64228 -0.63676 -0.63527 -0.61198 -0.60295 -0.59693 -0.58622 -0.57823 -0.56022 -0.55330 -0.54517 -0.54397 -0.51872 -0.51123 -0.49951 -0.49590 -0.49160 -0.46937 -0.46424 -0.45787 -0.45471 -0.45244 -0.44722 -0.44448 -0.44060 -0.43869 -0.43705 -0.43534 -0.43073 -0.42740 -0.42557 -0.42018 -0.41752 -0.41557 -0.41520 -0.40926 -0.40649 -0.39137 -0.39013 -0.38800 -0.38754 -0.38730 -0.38583 -0.38474 -0.38094 -0.37980 -0.37643 -0.36981 -0.36463 -0.36259 -0.35620 -0.35563 -0.35045 -0.35008 -0.34655 -0.34416 -0.34084 -0.33829 -0.33814 -0.33485 -0.33284 -0.32966 -0.32905 -0.32585 -0.32310 -0.32271 -0.32115 -0.31830 -0.30242 -0.30143 -0.29798 -0.29422 -0.27400 -0.26266 -0.25814 -0.25053 -0.24888 -0.24781 -0.24204 -0.23867 -0.23783 -0.21949 -0.18760 -0.18281 -0.02395 -0.02127 -0.02094 -0.01615 -0.00831 -0.00284 0.00665 0.00731 0.00981 0.01244 0.02145 0.02312 0.02383 0.02681 0.02827 0.03671 0.03808 0.04102 0.04336 0.04414 0.04604 0.04707 0.05253 0.05390 0.05940 0.06157 0.06504 0.06623 0.06846 0.07030 0.07116 0.07209 0.07900 0.08122 0.08344 0.08380 0.08565 0.08871 0.09051 0.09312 0.09395 0.09466 0.09750 0.09995 0.10166 0.10566 0.10832 0.11089 0.11299 0.11566 0.11631 0.11776 0.12042 0.12279 0.12351 0.12443 0.12519 0.12563 0.12887 0.12923 0.13151 0.13586 0.13753 0.13952 0.14040 0.14267 0.14534 0.14714 0.14928 0.14987 0.15374 0.15393 0.15829 0.16057 0.16387 0.16683 0.16743 0.16959 0.17130 0.17304 0.17416 0.17520 0.17730 0.17973 0.18276 0.18415 0.18543 0.18907 0.18974 0.19162 0.19212 0.19612 0.19678 0.19740 0.20175 0.20241 0.20399 0.20574 0.20763 0.20803 0.20965 0.21175 0.21184 0.21304 0.21536 0.21703 0.21736 0.21882 0.22027 0.22216 0.22352 0.22439 0.22710 0.22744 0.22928 0.22973 0.23169 0.23322 0.23349 0.23595 0.23663 0.23756 0.23897 0.24075 0.24199 0.24341 0.24555 0.24721 0.24748 0.24790 0.24904 0.25030 0.25142 0.25264 0.25493 0.25508 0.25603 0.25795 0.26059 0.26173 0.26319 0.26364 0.26604 0.26683 0.26779 0.26958 0.27026 0.27307 0.27402 0.27542 0.27694 0.27797 0.27824 0.28083 0.28295 0.28494 0.28613 0.28731 0.29048 0.29092 0.29232 0.29375 0.29634 0.29751 0.29832 0.29943 0.29983 0.30124 0.30147 0.30369 0.30515 0.30615 0.30904 0.30928 0.31002 0.31115 0.31227 0.31310 0.31546 0.31662 0.31760 0.31947 0.31981 0.32107 0.32433 0.32514 0.32576 0.32751 0.32801 0.32903 0.33211 0.33262 0.33375 0.33494 0.33823 0.33834 0.33861 0.34060 0.34131 0.34343 0.34539 0.34669 0.34780 0.34883 0.35028 0.35244 0.35329 0.35412 0.35583 0.35628 0.35690 0.35966 0.36051 0.36144 0.36455 0.36506 0.36827 0.36993 0.37023 0.37195 0.37217 0.37513 0.37705 0.37871 0.37974 0.38094 0.38239 0.38395 0.38463 0.38652 0.38818 0.39020 0.39055 0.39144 0.39392 0.39538 0.39614 0.39723 0.39824 0.39973 0.40095 0.40252 0.40418 0.40573 0.40735 0.40995 0.41103 0.41291 0.41361 0.41476 0.41704 0.41796 0.41908 0.42112 0.42182 0.42481 0.42634 0.42731 0.42930 0.43037 0.43258 0.43448 0.43570 0.43710 0.43819 0.44030 0.44098 0.44175 0.44476 0.44579 0.44680 0.44807 0.45234 0.45390 0.45528 0.45751 0.45879 0.46148 0.46293 0.46432 0.46579 0.46698 0.46750 0.46958 0.47194 0.47342 0.47526 0.47807 0.47921 0.48141 0.48220 0.48323 0.48587 0.48718 0.48763 0.48954 0.49141 0.49317 0.49345 0.49453 0.49671 0.49943 0.50084 0.50392 0.50508 0.50789 0.50917 0.51046 0.51192 0.51343 0.51370 0.51565 0.51627 0.51819 0.51970 0.52061 0.52193 0.52352 0.52429 0.52546 0.52824 0.52984 0.53096 0.53112 0.53434 0.53583 0.53763 0.53934 0.54046 0.54185 0.54353 0.54483 0.54704 0.54743 0.54974 0.55291 0.55359 0.55561 0.55708 0.55870 0.56079 0.56180 0.56326 0.56392 0.56647 0.56765 0.56945 0.57021 0.57272 0.57426 0.57510 0.57611 0.57905 0.58017 0.58192 0.58342 0.58517 0.58594 0.58817 0.59033 0.59281 0.59380 0.59447 0.59598 0.59778 0.59914 0.60162 0.60306 0.60574 0.60666 0.60787 0.61070 0.61136 0.61279 0.61373 0.61552 0.61645 0.61943 0.62148 0.62343 0.62378 0.62500 0.62781 0.62969 0.63017 0.63174 0.63577 0.63614 0.63689 0.63810 0.63956 0.64150 0.64264 0.64334 0.64630 0.64732 0.64926 0.65005 0.65113 0.65257 0.65459 0.65503 0.65723 0.65851 0.65909 0.66120 0.66213 0.66254 0.66509 0.66607 0.66844 0.66911 0.66935 0.67165 0.67447 0.67487 0.67567 0.67628 0.67780 0.67901 0.68109 0.68346 0.68430 0.68593 0.68763 0.68876 0.69074 0.69275 0.69280 0.69346 0.69412 0.69646 0.69778 0.69918 0.70056 0.70090 0.70160 0.70391 0.70635 0.70797 0.70870 0.70989 0.71112 0.71179 0.71363 0.71452 0.71615 0.71774 0.71959 0.72177 0.72287 0.72401 0.72482 0.72751 0.72893 0.72952 0.73223 0.73265 0.73462 0.73547 0.73721 0.73782 0.73994 0.74107 0.74327 0.74500 0.74613 0.74887 0.74936 0.75038 0.75204 0.75395 0.75499 0.75726 0.75803 0.75984 0.76158 0.76257 0.76506 0.76573 0.76663 0.76918 0.77137 0.77186 0.77326 0.77628 0.77698 0.77965 0.78088 0.78287 0.78365 0.78571 0.78704 0.78815 0.78875 0.79258 0.79427 0.79701 0.79805 0.79868 0.80139 0.80237 0.80430 0.80673 0.80784 0.80959 0.81174 0.81412 0.81622 0.81665 0.81769 0.82043 0.82089 0.82307 0.82580 0.82715 0.82836 0.83100 0.83310 0.83376 0.83622 0.83985 0.84115 0.84301 0.84495 0.84545 0.84674 0.84831 0.84997 0.85262 0.85318 0.85823 0.86059 0.86137 0.86321 0.86500 0.86758 0.86823 0.87071 0.87226 0.87533 0.87586 0.87822 0.87947 0.88208 0.88602 0.88774 0.89032 0.89269 0.89328 0.89667 0.89726 0.89936 0.90162 0.90416 0.90523 0.90778 0.90971 0.91211 0.91376 0.91531 0.91911 0.92031 0.92188 0.92412 0.92799 0.93044 0.93052 0.93262 0.93640 0.93784 0.93992 0.94191 0.94374 0.94696 0.94739 0.95111 0.95586 0.95643 0.95938 0.96157 0.96244 0.96303 0.96853 0.96919 0.96962 0.97437 0.98003 0.98142 0.98222 0.98414 0.98581 0.98738 0.98876 0.99082 0.99201 0.99483 0.99772 0.99949 1.00189 1.00450 1.00704 1.01081 1.01269 1.01511 1.01872 1.02009 1.02583 1.02701 1.02909 1.03113 1.03337 1.03379 1.04044 1.04064 1.04375 1.04610 1.04831 1.04839 1.04950 1.05216 1.05403 1.05614 1.05982 1.06112 1.06533 1.06656 1.07079 1.07233 1.07456 1.07846 1.08090 1.08413 1.08984 1.09151 1.09531 1.09731 1.09808 1.09943 1.10206 1.10483 1.10869 1.10947 1.11313 1.11382 1.11723 1.11960 1.12320 1.12530 1.12855 1.13143 1.13264 1.13366 1.13832 1.14311 1.14478 1.14654 1.14833 1.14920 1.15410 1.15496 1.15777 1.16273 1.16337 1.16536 1.16651 1.17120 1.17571 1.17960 1.18175 1.18324 1.18509 1.18832 1.19152 1.19468 1.19739 1.19838 1.19996 1.20236 1.20443 1.21061 1.21269 1.21308 1.21761 1.22062 1.22448 1.22582 1.22937 1.23298 1.23427 1.23746 1.23772 1.24024 1.24197 1.24473 1.24871 1.25056 1.25286 1.25587 1.25797 1.25969 1.26065 1.26470 1.26650 1.26939 1.27157 1.27309 1.27604 1.28092 1.28302 1.28319 1.28705 1.28961 1.29062 1.29164 1.29669 1.29900 1.30175 1.30481 1.30546 1.30807 1.31176 1.31533 1.31783 1.32114 1.32317 1.32398 1.32846 1.33056 1.33164 1.33387 1.33570 1.33722 1.34039 1.34461 1.34544 1.34776 1.34940 1.35119 1.35264 1.35597 1.35984 1.36232 1.36381 1.36558 1.36933 1.36989 1.37165 1.37608 1.37675 1.38083 1.38158 1.38503 1.38611 1.38806 1.39028 1.39218 1.39594 1.39889 1.39939 1.40231 1.40544 1.40793 1.41065 1.41396 1.41590 1.41779 1.41879 1.42154 1.42429 1.42462 1.42852 1.43003 1.43272 1.43502 1.43734 1.43883 1.44377 1.44596 1.44834 1.45056 1.45284 1.45343 1.45483 1.45837 1.46022 1.46209 1.46394 1.46567 1.46802 1.46955 1.47128 1.47248 1.47459 1.47919 1.48101 1.48226 1.48513 1.48879 1.49192 1.49356 1.49476 1.50060 1.50401 1.50615 1.50697 1.50872 1.51185 1.51443 1.51795 1.52091 1.52274 1.52464 1.52832 1.53330 1.53341 1.53513 1.53908 1.54146 1.54302 1.54418 1.54644 1.54878 1.55159 1.55337 1.55552 1.56002 1.56263 1.56772 1.56809 1.57090 1.57663 1.57691 1.57869 1.58044 1.58494 1.58727 1.58790 1.58955 1.59081 1.59319 1.59791 1.60004 1.60214 1.60645 1.60787 1.61040 1.61464 1.61647 1.62070 1.62420 1.62778 1.62919 1.63268 1.63364 1.63641 1.63886 1.64064 1.64496 1.64720 1.65245 1.65407 1.65466 1.65752 1.66054 1.66353 1.66436 1.66558 1.67116 1.67537 1.67965 1.68148 1.68591 1.68625 1.68826 1.68944 1.69180 1.69585 1.69758 1.69924 1.70218 1.70570 1.70752 1.71097 1.71923 1.71984 1.72284 1.72469 1.72619 1.72764 1.73069 1.73265 1.73608 1.73720 1.73901 1.74525 1.74967 1.75153 1.75652 1.75874 1.75964 1.76128 1.76537 1.76647 1.77016 1.77238 1.77558 1.77789 1.78404 1.78528 1.78596 1.79013 1.79086 1.79369 1.79628 1.80154 1.80334 1.80717 1.80723 1.81015 1.81107 1.81366 1.81680 1.81918 1.82260 1.82545 1.82845 1.83167 1.83393 1.83863 1.84017 1.84317 1.84613 1.84907 1.85107 1.85381 1.85550 1.85739 1.86120 1.86241 1.86448 1.86625 1.87116 1.87627 1.87837 1.87980 1.88353 1.88454 1.89042 1.89349 1.89576 1.89896 1.90429 1.90899 1.91024 1.91223 1.91976 1.92274 1.92420 1.92817 1.93451 1.93730 1.94028 1.94398 1.94799 1.95124 1.95440 1.95478 1.95982 1.96265 1.96620 1.97082 1.97399 1.97535 1.98412 1.98620 1.99118 1.99200 1.99811 1.99961 2.00548 2.01315 2.01609 2.01936 2.02309 2.02961 2.03391 2.03680 2.04189 2.04919 2.05030 2.05208 2.05400 2.05857 2.06822 2.07016 2.07185 2.08222 2.08687 2.09269 2.09706 2.10178 2.10392 2.10732 2.11567 2.11761 2.12020 2.12547 2.12608 2.13004 2.13425 2.13715 2.14082 2.14706 2.14871 2.15392 2.16109 2.16247 2.16546 2.17134 2.18008 2.18190 2.19070 2.19531 2.20223 2.20537 2.20742 2.21070 2.21399 2.21768 2.22049 2.22579 2.22915 2.23152 2.23902 2.24380 2.25129 2.25752 2.26521 2.26722 2.27296 2.27555 2.27944 2.28338 2.29297 2.29730 2.30077 2.30637 2.30875 2.31415 2.31600 2.31837 2.32172 2.32657 2.32882 2.33263 2.33736 2.33972 2.34274 2.34802 2.35306 2.35906 2.36428 2.36945 2.37325 2.37706 2.37819 2.38538 2.39352 2.39607 2.39993 2.40562 2.40912 2.41659 2.42284 2.42669 2.43128 2.44000 2.44607 2.45572 2.45991 2.46023 2.46670 2.47060 2.47587 2.48103 2.49185 2.49311 2.49509 2.50315 2.50475 2.51209 2.51778 2.52120 2.52886 2.54065 2.55314 2.55379 2.57366 2.57683 2.57995 2.59186 2.60177 2.60556 2.60947 2.61503 2.62043 2.62326 2.63159 2.63737 2.64293 2.64681 2.65256 2.66380 2.66694 2.66734 2.68469 2.68807 2.69129 2.69288 2.69583 2.70077 2.71016 2.71550 2.72252 2.73040 2.73835 2.74131 2.74645 2.75399 2.76044 2.76673 2.77343 2.77442 2.77643 2.78494 2.78825 2.79044 2.79298 2.80284 2.81007 2.81418 2.81732 2.82401 2.82606 2.83124 2.83846 2.84333 2.84416 2.84978 2.85180 2.85214 2.86002 2.86252 2.86428 2.86861 2.87282 2.87716 2.88037 2.88357 2.88599 2.88878 2.89078 2.89439 2.89507 2.90149 2.90229 2.90899 2.91243 2.91301 2.91509 2.91570 2.92165 2.92279 2.92876 2.93038 2.93251 2.93564 2.94071 2.94215 2.94390 2.94867 2.94883 2.95747 2.96302 2.96376 2.96839 2.97083 2.97331 2.97792 2.97873 2.98112 2.98268 2.98587 2.99311 2.99810 3.00432 3.00823 3.01151 3.01473 3.01502 3.01624 3.02105 3.02605 3.03076 3.03204 3.03498 3.03504 3.03985 3.04422 3.04855 3.05148 3.05679 3.05997 3.06330 3.06379 3.06615 3.06861 3.07582 3.07737 3.08269 3.08374 3.08755 3.09492 3.09604 3.09775 3.10113 3.10447 3.10683 3.11004 3.11329 3.11879 3.12289 3.12469 3.12661 3.12860 3.13530 3.13612 3.13668 3.14169 3.14332 3.14820 3.14945 3.15124 3.15202 3.15691 3.15776 3.16123 3.16309 3.16556 3.16727 3.17296 3.17448 3.17708 3.17786 3.18216 3.18463 3.18619 3.18645 3.19086 3.19242 3.19699 3.20093 3.20226 3.20392 3.20591 3.20895 3.21097 3.21204 3.21754 3.21968 3.22079 3.22241 3.22396 3.22606 3.22815 3.23197 3.23544 3.23708 3.24083 3.24114 3.24626 3.24822 3.25014 3.25234 3.25671 3.25747 3.26123 3.26294 3.26561 3.27118 3.27322 3.27621 3.27812 3.28128 3.28496 3.28830 3.29148 3.29453 3.29550 3.29766 3.30054 3.30559 3.30796 3.31129 3.31341 3.31476 3.31822 3.32195 3.32312 3.32438 3.32597 3.32908 3.33456 3.33746 3.33847 3.34407 3.34554 3.34749 3.35202 3.35285 3.35323 3.36281 3.36394 3.36643 3.36943 3.37350 3.37536 3.37859 3.37900 3.38210 3.38341 3.38715 3.38929 3.39158 3.39314 3.39540 3.39664 3.40212 3.40555 3.40778 3.41079 3.41382 3.41548 3.41908 3.42031 3.42360 3.42566 3.42750 3.42925 3.43340 3.43793 3.44050 3.44288 3.44731 3.44844 3.45159 3.45399 3.45566 3.45849 3.46218 3.46490 3.46664 3.46828 3.47203 3.47437 3.47695 3.47858 3.48023 3.48220 3.48498 3.48688 3.48949 3.49521 3.49590 3.49961 3.50151 3.50536 3.50793 3.51103 3.51245 3.51374 3.51561 3.52070 3.52523 3.52637 3.52907 3.53141 3.53441 3.53533 3.54134 3.54261 3.54352 3.54714 3.54949 3.55187 3.55463 3.55722 3.55918 3.56125 3.56186 3.56653 3.56713 3.57007 3.57148 3.57371 3.57599 3.57698 3.58004 3.58284 3.58465 3.58980 3.59205 3.59506 3.59686 3.59817 3.60080 3.60282 3.60790 3.60948 3.61058 3.61377 3.61548 3.61759 3.62005 3.62227 3.62557 3.62632 3.62880 3.63320 3.63390 3.63845 3.64357 3.64367 3.64696 3.64977 3.65366 3.65507 3.65651 3.66019 3.66258 3.66310 3.66766 3.66899 3.66985 3.67249 3.68088 3.68139 3.68334 3.68388 3.68687 3.68927 3.69215 3.69383 3.69672 3.70204 3.70425 3.70773 3.70989 3.71062 3.71191 3.71361 3.71569 3.71997 3.72476 3.72796 3.73099 3.73678 3.73878 3.74248 3.74421 3.74578 3.75253 3.75503 3.76145 3.76428 3.76763 3.77281 3.77824 3.78028 3.78255 3.78619 3.78787 3.79250 3.79551 3.79905 3.80280 3.80615 3.80939 3.81190 3.81428 3.81703 3.81949 3.82392 3.82981 3.83076 3.83599 3.83723 3.84360 3.84537 3.84851 3.84891 3.85478 3.85587 3.86135 3.86637 3.86820 3.87280 3.88010 3.88201 3.88419 3.88762 3.88884 3.89347 3.89993 3.90391 3.90903 3.91240 3.91266 3.91528 3.92165 3.92304 3.92727 3.92794 3.93315 3.93793 3.94609 3.94745 3.94960 3.95394 3.95928 3.96257 3.96368 3.97002 3.97083 3.97770 3.97974 3.98519 3.98797 3.99346 3.99466 3.99713 4.00422 4.00953 4.01184 4.01237 4.01729 4.01979 4.02592 4.02818 4.03245 4.03604 4.04489 4.04562 4.04891 4.05316 4.05985 4.06058 4.06652 4.06702 4.07088 4.07692 4.08012 4.08479 4.08624 4.09198 4.09318 4.09514 4.09999 4.10377 4.10607 4.11067 4.11238 4.11529 4.11856 4.12088 4.12303 4.12450 4.12735 4.13176 4.13292 4.13375 4.13684 4.14031 4.14278 4.14478 4.14780 4.14881 4.15420 4.15511 4.15900 4.16037 4.16481 4.16772 4.17382 4.17427 4.17901 4.18069 4.18408 4.18616 4.18855 4.19000 4.19469 4.19818 4.20142 4.20431 4.20494 4.20816 4.21125 4.21539 4.22155 4.22413 4.22667 4.22914 4.23334 4.23434 4.23949 4.24094 4.24359 4.24494 4.24588 4.24999 4.25184 4.25350 4.25551 4.25904 4.26232 4.26259 4.26674 4.26917 4.27070 4.27482 4.27538 4.27911 4.28177 4.28326 4.28525 4.28796 4.28941 4.29132 4.29433 4.29617 4.29787 4.30107 4.30239 4.30478 4.30740 4.30803 4.30922 4.31381 4.31559 4.31967 4.32201 4.32622 4.32780 4.33108 4.33221 4.33503 4.33691 4.33889 4.34036 4.34260 4.34527 4.34606 4.35010 4.35111 4.35613 4.35817 4.36223 4.36300 4.36537 4.37050 4.37364 4.37568 4.37870 4.38319 4.38454 4.38545 4.39102 4.39248 4.39761 4.40062 4.40364 4.40532 4.40762 4.41027 4.41175 4.41621 4.41918 4.42045 4.42538 4.42703 4.43174 4.43596 4.43932 4.44203 4.44700 4.44998 4.45374 4.45515 4.45859 4.46160 4.46426 4.46685 4.46871 4.47553 4.47754 4.48049 4.48722 4.49123 4.49153 4.49395 4.49591 4.49875 4.50432 4.50481 4.50710 4.51373 4.51467 4.51995 4.52114 4.52289 4.52950 4.53271 4.53386 4.53891 4.54038 4.54916 4.55227 4.55899 4.56673 4.56822 4.57484 4.57656 4.57919 4.58264 4.58441 4.59251 4.59988 4.60659 4.60687 4.61297 4.61485 4.62149 4.63309 4.63789 4.63866 4.64352 4.64757 4.64975 4.65173 4.65674 4.66012 4.66586 4.66859 4.67237 4.67731 4.68379 4.68619 4.68807 4.69174 4.69305 4.69518 4.70330 4.70448 4.71105 4.71363 4.71603 4.72442 4.72518 4.72899 4.73409 4.73737 4.73767 4.74384 4.75053 4.75203 4.75464 4.75700 4.75793 4.76477 4.76727 4.76822 4.76979 4.77270 4.77934 4.78055 4.79074 4.79138 4.79360 4.79859 4.80069 4.80201 4.81210 4.81262 4.82068 4.82291 4.82688 4.83205 4.83314 4.84049 4.84064 4.84253 4.84800 4.85111 4.85147 4.85817 4.86045 4.86957 4.87197 4.87498 4.88267 4.89407 4.89636 4.89691 4.90091 4.90765 4.91120 4.91510 4.91677 4.92215 4.92617 4.93280 4.93924 4.93979 4.94212 4.94388 4.94949 4.95263 4.95761 4.95938 4.96306 4.96588 4.97183 4.97825 4.98366 4.98460 4.98771 4.99693 4.99956 5.00287 5.00611 5.01383 5.01677 5.02504 5.02745 5.03110 5.03565 5.03661 5.04547 5.04689 5.05453 5.05787 5.06481 5.06726 5.07821 5.07999 5.08517 5.08786 5.09825 5.10241 5.10426 5.10813 5.11494 5.12365 5.12848 5.13691 5.14254 5.14490 5.15027 5.15510 5.15747 5.16309 5.16661 5.16679 5.17372 5.17504 5.18194 5.18779 5.19723 5.20177 5.20983 5.21881 5.22145 5.22650 5.23027 5.23570 5.24119 5.24643 5.25561 5.26220 5.26549 5.26712 5.27372 5.27988 5.28251 5.28928 5.29822 5.30887 5.31806 5.31958 5.32985 5.33173 5.33635 5.33816 5.34561 5.35317 5.35695 5.35790 5.36237 5.37195 5.37677 5.38289 5.38657 5.39215 5.39401 5.39603 5.39928 5.40253 5.40353 5.40924 5.41200 5.41257 5.41548 5.42052 5.42426 5.42704 5.42796 5.42994 5.43513 5.43984 5.44210 5.44490 5.45102 5.45216 5.45582 5.45968 5.46342 5.46576 5.46744 5.46866 5.47659 5.47840 5.48298 5.48374 5.49284 5.49525 5.50075 5.50652 5.51096 5.51479 5.52106 5.52927 5.53208 5.53460 5.54357 5.54578 5.54865 5.55823 5.56037 5.56444 5.57382 5.57554 5.58059 5.58128 5.58586 5.58917 5.59208 5.59990 5.60291 5.60448 5.60694 5.61206 5.61953 5.62919 5.63269 5.64199 5.64411 5.64988 5.65524 5.65654 5.65943 5.66115 5.66910 5.67850 5.69044 5.69384 5.69830 5.70576 5.71093 5.71298 5.72420 5.72592 5.73180 5.73402 5.73937 5.74185 5.74416 5.74655 5.75378 5.75792 5.76445 5.76792 5.77062 5.77332 5.77926 5.77993 5.78444 5.78834 5.79067 5.79727 5.80480 5.80796 5.81030 5.81735 5.82356 5.82771 5.82953 5.83460 5.83771 5.84652 5.85400 5.85606 5.86364 5.86636 5.87283 5.88228 5.88720 5.89290 5.90273 5.90552 5.91754 5.92603 5.93744 5.94908 5.95784 5.97075 5.97481 5.98157 5.99213 5.99759 6.00476 6.01494 6.01853 6.03001 6.03401 6.04435 6.05517 6.06155 6.08400 6.08978 6.12773 6.14677 6.16042 6.22526 6.26067 6.36468 6.39807 6.49144 6.54430 6.55661 6.56423 6.61612 6.83780 6.86161 6.93206 7.21833 7.40217 7.64492 13.00141 13.00231 13.00270 13.00365 13.00503 13.00570 13.00837 13.01521 13.06397 13.20022 13.22109 13.22612 13.23832 13.27860 13.34147 13.57302 23.22216 23.25283 23.27133 23.30690 23.30903 23.33844 23.35812 23.36484 23.38304 23.40859 23.45966 23.49887 23.54167 23.56709 23.57123 23.58706 23.64135 23.66885 23.75913 23.85611 23.86699 23.89091 23.89683 23.90046 23.91276 23.94206 23.96487 23.99544 24.00215 24.01611 24.03221 24.04909 24.12237 24.12602 33.45864 33.65633 44.83141 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 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 H H H H H H H H H -1.692479 0.573056 0.500610 1.404693 0.043152 2.096310 -0.117512 0.016401 -0.162060 0.006698 -0.584845 0.223745 -1.330730 0.220208 0.222816 0.189285 -0.268779 -0.009935 -0.245191 0.095506 -0.295288 -0.006554 0.142009 1.672378 0.120149 -1.003982 0.280149 0.122441 -0.102333 -1.381817 0.215734 0.213679 0.222955 -0.415646 0.026945 -0.187331 -0.016877 -0.188878 0.055276 -0.237208 -0.046172 0.224880 1.468605 0.222422 -1.336147 0.216292 0.209622 0.215877 -1.006223 0.228146 0.185381 -0.189776 1.552948 0.105695 -1.466029 0.178478 0.238469 0.255156 -1.081416 -0.004184 0.193503 0.257124 -0.948602 -0.090297 0.157038 0.250660 -0.432594 -0.757368 0.262460 0.110392 0.174443 -0.364954 0.177931 -0.147328 0.217264 0.133233 -0.849512 2.219582 -1.444395 -1.030553 0.180382 0.175429 0.089182 0.122364 -0.081997 0.261733 0.165952 0.199841 0.210315 -0.00000 7.6524 4.2796 0.4961 8.7818 -187.2821 -236.1069 -235.1296 4.3357 28.5246 13.9374 32.2241 -16.6007 -15.6234 4.3357 28.5246 13.9374 -2604.9695 -56.9805 -2219.5042 -934.4129 4.8375 -568.5846 -851.6732 33.1436 -753.1661 8.6303 -30271.3779 -8532.3622 -22261.5570 1027.9714 -8791.6684 403.9229 -374.5886 -9341.0953 -135.6364 -6492.2270 -8362.8289 -5177.1208 -42.0146 -3208.8006 185.8338 GINC-G1NODEA1 G1FRANK 03-Jun-2023 0 Title 0 1 Version=ES64L-G16RevA.03 HF=-3152.4300757 RMSD=6.607e-07 Dipole=3.0106732,1.6837227,0.1951997 Quadrupole=23.9578269,-12.3422245,-11.6156024,3.223463,21.2073471,10.3621396 PG=C01 [X(C34H51Cu1N2O1)] 0 3.272111 -0.547285 3.480156 0 5.187566 1.668524 3.623698 0 6.185189 -0.224882 3.668003 0 6.207241 -1.534144 6.241522 0 6.265172 -0.465194 6.033973 0 4.947897 0.329388 3.573419 0 6.542426 1.939341 3.755715 0 6.92072 2.944186 3.816583 0 7.173301 0.743618 3.778473 0 8.214607 0.48971 3.866353 0 6.419984 -1.644214 3.697127 0 6.470057 -2.283395 4.944209 0 7.247644 -1.83971 7.325811 0 7.067944 -1.214615 8.203889 0 8.26254 -1.643186 6.972156 0 7.201701 -2.88071 7.652841 0 6.693769 -3.660132 4.950446 0 6.728917 -4.192205 5.892387 0 6.850949 -4.362646 3.763237 0 7.01906 -5.43276 3.789035 0 6.775511 -3.705409 2.543595 0 6.87447 -4.270975 1.625791 0 6.553326 -2.328986 2.482461 0 6.392556 -1.634453 1.139795 0 6.339683 -0.560091 1.317821 0 5.06775 -2.053719 0.483671 0 5.063477 -3.122226 0.254939 0 4.913323 -1.508959 -0.449883 0 4.222273 -1.851748 1.143996 0 7.582816 -1.882956 0.204717 0 7.670219 -2.936519 -0.069906 0 8.524059 -1.578427 0.668566 0 7.460573 -1.312599 -0.719451 0 4.142427 2.657479 3.579108 0 3.868606 3.284642 2.352685 0 2.820138 4.202628 2.323638 0 2.569799 4.703888 1.398372 0 2.079824 4.477589 3.467216 0 1.263114 5.188133 3.42088 0 2.377429 3.846088 4.664387 0 1.789282 4.067289 5.545922 0 3.418969 2.919851 4.749307 0 3.720061 2.23275 6.072682 0 4.570672 1.567485 5.925163 0 4.118052 3.249268 7.152488 0 4.971825 3.853078 6.835476 0 4.392642 2.732167 8.075376 0 3.2957 3.92948 7.386173 0 2.539439 1.364864 6.531321 0 1.648378 1.970127 6.714744 0 2.788074 0.84684 7.460531 0 2.287138 0.612333 5.781993 0 4.635719 2.917534 1.089942 0 5.638804 2.60557 1.386183 0 4.801239 4.086174 0.113216 0 3.851096 4.376639 -0.340333 0 5.469825 3.795822 -0.700435 0 5.22612 4.96547 0.602768 0 3.96793 1.718585 0.396813 0 3.88135 0.867114 1.071671 0 4.547326 1.409081 -0.476353 0 2.961775 1.979037 0.061995 0 4.781805 -1.825752 6.737884 0 4.03762 -1.577612 5.978422 0 4.56206 -1.242196 7.635424 0 4.664103 -2.883857 6.984528 0 1.693024 -1.467944 3.541558 0 0.262537 -1.514444 1.5877 0 1.148503 -0.782647 0.582238 0 -0.787311 -1.404147 1.289102 0 0.492327 -2.584669 1.554218 0 2.160743 -0.711286 0.988984 0 0.795917 0.246176 0.452239 0 1.208708 -1.465802 -0.784815 0 0.190572 -1.630185 -1.156386 0 1.653785 -2.459884 -0.665902 0 2.00319 -0.671051 -1.820355 0 0.43446 -1.081079 3.068753 0 -0.621537 -1.816752 3.91113 0 0.220048 0.437193 3.218073 0 2.049318 -1.192677 -2.780313 0 1.5505 0.309029 -1.997396 0 3.028905 -0.501533 -1.484378 0 0.274182 0.714152 4.273139 0 1.005612 0.987327 2.69575 0 -0.748356 0.762206 2.823718 0 -0.487976 -1.564239 4.965671 0 -1.643773 -1.558861 3.616747 0 -0.491409 -2.896611 3.807077