Gaussian 09 16-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=n,n-dimethylformamide) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(conver=6) 331.77339999999987 0 1 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-3.9556,-5.2354,-.1012;-2.5917,-5.368,.0747;-1.7761,-4.2132,.0808;-2.4201,-2.9644,-.0973;-4.5014,-3.9479,-.2702;-.3512,-4.2533,.2539;-1.6379,-1.7522,-.0986;-.2341,-1.8249,.0725;.3885,-3.1072,.2493;.4854,-.6083,.0623;1.5641,-.6233,.1915;-.1951,.5817,-.1102;-1.5926,.5542,-.271;.125,-5.2205,.3887;-4.6102,-6.1005,-.1113;-2.1358,-6.3452,.208;-5.5697,-3.8097,-.4106;1.4663,-3.1417,.3809;.3256,1.5332,-.123;-2.1572,1.4711,-.4072;-2.2979,-.5752,-.2659;-3.7607,-2.8446,-.269;-4.3585,-.7447,-.4641;-5.9984,.106,-.6553;-7.0926,.6631,-.789;-8.3579,1.3101,-.9417;-8.8606,1.6261,-2.2238;-9.139,1.6517,.1851;-10.0949,2.2579,-2.3689;-8.2722,1.3708,-3.101;-10.3724,2.2833,.0314;-8.7675,1.4154,1.1785;-10.8575,2.59,-1.2443;-10.4627,2.4925,-3.3646;-10.9576,2.537,.9118;-11.819,3.0828,-1.3608;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3504083.1.iqtc09.q/Gau-62656.inp" -scrdir="/scratch/3504083.1.iqtc09.q/" mem=5GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=n,n-dimethylformamide) 5D 7F nosymm emp 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,25=1,30=1,70=32201,72=148,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=6,38=5,53=148,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 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 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 12 12 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 0 0 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/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= 1102 RedAO= T EigKep= 1.15D-06 NBF= 1102 NBsUse= 1092 1.00D-06 EigRej= 8.46D-07 NBFU= 1092 (5D, 7F) 11 14 15 16 17 18 19 20 30 32 34 35 36 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 1 2 3 4 5 6 7 8 9 10 12 13 24 25 26 27 28 29 31 33 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 21 22 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 23 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 36 36 36 1.00e+00 60 F Grimme-D3 -0.0305509295 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 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 0 331.77339999999987 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-3.9556,-5.2354,-.1012;-2.5917,-5.368,.0747;-1.7761,-4.2132,.0808;-2.4201,-2.9644,-.0973;-4.5014,-3.9479,-.2702;-.3512,-4.2533,.2539;-1.6379,-1.7522,-.0986;-.2341,-1.8249,.0725;.3885,-3.1072,.2493;.4854,-.6083,.0623;1.5641,-.6233,.1915;-.1951,.5817,-.1102;-1.5926,.5542,-.271;.125,-5.2205,.3887;-4.6102,-6.1005,-.1113;-2.1358,-6.3452,.208;-5.5697,-3.8097,-.4106;1.4663,-3.1417,.3809;.3256,1.5332,-.123;-2.1572,1.4711,-.4072;-2.2979,-.5752,-.2659;-3.7606,-2.8446,-.269;-4.3585,-.7447,-.4641;-5.9984,.106,-.6553;-7.0926,.6631,-.789;-8.3579,1.3101,-.9417;-8.8606,1.6261,-2.2238;-9.1391,1.6517,.1851;-10.0949,2.2579,-2.3689;-8.2722,1.3708,-3.101;-10.3724,2.2833,.0314;-8.7675,1.4154,1.1785;-10.8575,2.59,-1.2443;-10.4627,2.4925,-3.3646;-10.9576,2.537,.9118;-11.819,3.0828,-1.3608;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3 0.000000 1.381651 0.000000 2.414179 1.413765 0.000000 2.741348 2.415822 1.416294 0.000000 1.408578 2.404780 2.760613 2.308453 0.000000 3.752678 2.508868 1.435958 2.462711 4.194340 0.000000 4.183813 3.743511 2.471428 1.442687 3.612488 2.834721 0.000000 5.050832 4.255756 2.842832 2.470994 4.778515 2.437962 1.416073 0.000000 4.850095 3.744750 2.436631 2.833491 4.988778 1.364094 2.462409 1.436341 0.000000 6.415561 5.667752 4.255609 3.744184 6.010987 3.744682 2.417235 1.413511 2.507728 0.000000 7.198897 6.308419 4.904751 4.630128 6.932273 4.104762 3.407568 2.166017 2.748633 1.086477 0.000000 6.926748 6.416899 5.052433 4.186385 6.251964 4.851184 2.743878 2.413838 3.751985 1.381630 2.153526 0.000000 6.255541 6.015837 4.783904 3.618806 5.360021 4.992889 2.313267 2.761124 4.195389 2.404346 3.400789 1.407046 0.000000 4.109993 2.738755 2.173402 3.435628 4.843320 1.086435 3.921036 3.429091 2.134204 4.637713 4.821163 5.832338 6.060728 0.000000 1.084935 2.155387 3.410425 3.825162 2.161262 4.656701 5.267136 6.120841 5.837562 7.494008 8.259154 8.009076 7.308686 4.842206 0.000000 2.153883 1.086525 2.165886 3.406436 3.401796 2.750108 4.630118 4.905904 4.105937 6.309067 6.813945 7.200672 6.937345 2.531620 2.506892 0.000000 2.175705 3.396018 3.846560 3.276101 1.086332 5.279372 4.448563 5.713269 6.035686 6.865675 7.836267 6.947032 5.905961 5.921123 2.501674 4.313205 0.000000 5.832018 4.638601 3.427965 3.919670 6.056971 2.134185 3.434648 2.172651 1.086315 2.735293 2.527448 4.106708 4.841677 2.473857 6.776423 4.823578 7.111806 0.000000 8.008925 7.495089 6.122099 5.269560 7.305054 5.838156 3.827505 3.410083 4.655745 2.155482 2.506708 1.084744 2.158654 6.776020 9.090444 8.260627 7.961392 4.838449 0.000000 6.950100 6.869774 5.717894 4.454068 5.905818 6.038814 3.279353 3.846037 5.279391 3.395284 4.311984 2.174707 1.085335 7.114681 7.964517 7.840489 6.287384 5.918515 2.499782 0.000000 4.949010 4.813911 3.691598 2.398333 4.028735 4.193887 1.359749 2.436310 3.727363 2.802813 3.889287 2.405079 1.331508 5.279958 5.991695 5.791768 4.603036 4.601584 3.368712 2.055905 0.000000 2.404543 2.802174 2.435946 1.356806 1.328872 3.725898 2.393405 3.686844 4.189624 4.810415 5.787852 4.947534 4.031425 4.601711 3.368617 3.888696 2.055280 5.275525 5.990322 4.605982 2.700020 0.000000 4.523324 4.978710 4.358524 2.969764 3.212254 5.374480 2.924097 4.297173 5.350203 4.874395 5.960042 4.383932 3.061797 6.392377 5.373381 6.062895 3.296085 6.355172 5.219749 3.123828 2.077072 2.192115 0.000000 5.745411 6.488696 6.084803 4.747937 4.338529 7.191721 4.772432 6.122478 7.206577 6.562392 7.644604 5.848235 4.445140 8.182730 6.383084 7.568547 3.946628 8.206226 6.504805 4.084030 3.782740 3.723260 1.857209 0.000000 6.716041 7.574851 7.266339 5.955620 5.314522 8.408623 6.005264 7.346476 8.441518 7.730932 8.806479 6.931300 5.525356 9.385999 7.236579 8.641770 4.740016 9.439221 7.498613 5.015574 4.979532 4.865810 3.092290 1.235113 0.000000 7.932846 8.881458 8.652914 7.364949 6.555150 9.822876 7.432794 8.766578 9.870683 9.104552 10.171932 8.237337 6.840328 10.787903 8.345836 9.931822 5.853918 10.866574 8.724801 6.225717 6.382363 6.232914 4.521633 2.664460 1.429349 0.000000 8.697376 9.669591 9.465697 8.189963 7.340877 10.635661 8.252070 9.570746 10.680188 9.877639 10.934738 8.980532 7.601718 11.594947 9.068069 10.708846 6.607979 11.668816 9.423787 6.946898 7.193635 7.058223 5.383863 3.600488 2.472255 1.412944 0.000000 8.624494 9.599855 9.413896 8.156792 7.284952 10.587770 8.242194 9.560213 10.650135 9.887041 10.942264 9.012613 7.639456 11.536546 8.983101 10.630029 6.551469 11.639949 9.470360 7.009214 7.208591 7.024995 5.386789 3.599930 2.472753 1.413017 2.425116 0.000000 9.948948 10.973779 10.820261 9.556927 8.614090 12.008923 9.630921 10.948244 12.063983 11.228028 12.279596 10.291615 8.921416 12.960573 10.248979 12.000040 7.818373 13.052849 10.684297 8.214205 8.558123 8.400446 6.749004 4.934402 3.748747 2.439697 1.394119 2.793534 0.000000 8.442359 9.368348 9.138103 7.878065 7.107789 10.277608 7.923477 9.213847 10.309464 9.519464 10.562702 8.649166 7.300182 11.231069 8.841361 10.399168 6.432654 11.283827 9.100367 6.682789 6.893278 6.792974 5.171603 3.570937 2.690271 2.161820 1.086624 3.410083 2.155200 0.000000 9.885470 10.912556 10.775108 9.528595 8.566599 11.966662 9.622486 10.939073 12.037476 11.236288 12.286296 10.319547 8.953501 12.908515 10.174081 11.929962 7.770776 13.027142 10.725290 8.266817 8.570658 8.372612 6.751314 4.933973 3.749043 2.439689 2.793441 1.394124 2.416379 3.880066 0.000000 8.308083 9.239794 9.042448 7.816680 7.004490 10.189389 7.905397 9.194666 10.254242 9.537213 10.576988 8.708791 7.370355 11.123662 8.685390 10.254202 6.328677 11.230939 9.186508 6.798042 6.921311 6.731385 5.177169 3.570096 2.691228 2.161994 3.410138 1.086623 3.880156 4.308290 2.155161 0.000000 10.496618 11.549633 11.424163 10.166479 9.170196 12.627683 10.255125 11.579369 12.694923 11.857428 12.910577 10.909036 9.535707 13.575208 10.762811 12.570437 8.343342 13.688288 11.288697 8.811765 9.178361 8.991757 7.346107 5.488936 4.253826 2.824477 2.424088 2.424163 1.398797 3.408432 1.398831 3.408469 0.000000 10.616588 11.643460 11.501933 10.253622 9.305409 12.682365 10.322818 11.622280 12.734399 11.883607 12.922763 10.939205 9.591930 13.626339 10.893863 12.657275 8.507925 13.713973 11.305487 8.875241 9.256154 9.109624 7.493531 5.741607 4.619327 3.420345 2.149116 3.880684 1.087158 2.475019 3.403680 4.967306 2.159036 0.000000 10.510140 11.540292 11.426083 10.206513 9.226740 12.610977 10.308907 11.607044 12.689716 11.897777 12.934395 10.986337 9.645365 13.537959 10.767690 12.538468 8.429575 13.670474 11.374860 8.962245 9.276987 9.063764 7.497315 5.741025 4.619821 3.420387 3.880611 2.149143 3.403665 4.967235 1.087177 2.474979 2.159038 4.305225 0.000000 11.515708 12.594491 12.496808 11.247456 10.206228 13.709013 11.341273 12.662929 13.781560 12.924735 13.973271 11.955565 10.590575 14.651463 11.741478 13.605658 9.352147 14.774194 12.305423 9.841575 10.258216 10.062985 8.432809 6.575637 5.340528 3.911179 3.408649 3.408808 2.160868 4.305665 2.161054 4.305809 1.086702 2.490696 2.490912 0.000000 0.5287461 0.0973575 0.0846712 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1170 1170 1170 1170 1170 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2507.53990436449 -2511.49254716221 -3.952642797723 -2504.65911812061 6.833429041601 -2519.43970747724 -14.780589356626 -2519.36430376304 0.075403714196 -2520.05651321856 -0.692209455517 -2520.14165610442 -0.085142885860 -2520.22741469615 -0.085758591728 -2520.43156308450 -0.204148388350 -2520.43968473979 -0.008121655296 -2520.44189469891 -0.002209959118 -2520.44267999793 -0.000785299019 -2520.44274056432 -0.000060566385 -2520.44274492259 -0.000004358278 -2520.44274534242 -0.000000419826 -2520.44274540023 -0.000000057810 -2520.44274540826 -0.000000008029 -2520.44274541029 -0.000000002032 -2520.44274541092 -0.000000000627 -2520.44274541 19 2.512763833799e+03 -9.943517690163e+03 2.923039096567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 4831915 IEndB= 4831915 NGot= 671088640 MDV= 667869798 LenX= 667869798 LenY= 666273366 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. PT35840.800S Fri Jan 16 13:16:27 2026 -14.35092 -14.34402 -10.23186 -10.23027 -10.22679 -10.22477 -10.20752 -10.20672 -10.20369 -10.20261 -10.19766 -10.19309 -10.19235 -10.19228 -10.19165 -10.17564 -10.17561 -10.17505 -10.17501 -10.17327 -10.13930 -10.13404 -4.25394 -2.75113 -2.74650 -2.74274 -0.98069 -0.95460 -0.86233 -0.85715 -0.82098 -0.81561 -0.76967 -0.76145 -0.75813 -0.74501 -0.69779 -0.67036 -0.65917 -0.64917 -0.61595 -0.61068 -0.60291 -0.56635 -0.55077 -0.53155 -0.52861 -0.49630 -0.49472 -0.48192 -0.47607 -0.45324 -0.44966 -0.44696 -0.43662 -0.43250 -0.42891 -0.41841 -0.41833 -0.41499 -0.40817 -0.38153 -0.37982 -0.37104 -0.36497 -0.35714 -0.35023 -0.34435 -0.31977 -0.31694 -0.31607 -0.31483 -0.30096 -0.27204 -0.26142 -0.25903 -0.24844 -0.23874 -0.23278 -0.23139 -0.22125 -0.21224 -0.19015 -0.07905 -0.07213 -0.03244 -0.03143 -0.01558 -0.00394 0.00307 0.01023 0.01432 0.01755 0.02416 0.03414 0.03697 0.03873 0.03924 0.04133 0.05473 0.05750 0.05940 0.05953 0.06622 0.07083 0.08041 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3.96767 3.97033 3.97814 3.98480 3.99865 4.01112 4.01668 4.01712 4.02463 4.02817 4.03182 4.03998 4.04014 4.05896 4.06218 4.07456 4.08531 4.09287 4.09432 4.09589 4.10581 4.11323 4.12797 4.13289 4.14496 4.15152 4.15524 4.16020 4.16253 4.17504 4.18512 4.19059 4.20537 4.21170 4.22036 4.22535 4.23790 4.23828 4.24174 4.24607 4.26029 4.26501 4.27376 4.28188 4.28407 4.28913 4.30457 4.30856 4.31180 4.31491 4.34659 4.35106 4.35635 4.35937 4.36281 4.36733 4.37694 4.38210 4.39075 4.39313 4.40171 4.40760 4.40834 4.41072 4.42772 4.44381 4.45278 4.46461 4.47299 4.48023 4.48282 4.48468 4.48846 4.50680 4.51501 4.52111 4.52748 4.54643 4.56093 4.58430 4.59441 4.60158 4.64041 4.67349 4.67700 4.69806 4.70295 4.70566 4.71680 4.72256 4.72377 4.72450 4.73098 4.74604 4.75323 4.75929 4.76024 4.79683 4.79773 4.80601 4.82137 4.82362 4.83363 4.85183 4.85908 4.86665 4.86970 4.87160 4.88327 4.92536 4.92722 4.94069 4.95916 4.96608 4.97503 4.97824 4.98012 5.00726 5.01933 5.02159 5.03259 5.04292 5.06829 5.08233 5.13221 5.13441 5.13994 5.14784 5.15733 5.18269 5.20206 5.20324 5.21153 5.21970 5.24892 5.25581 5.26352 5.26758 5.26944 5.27778 5.28628 5.30971 5.31612 5.32300 5.32562 5.34457 5.36877 5.37693 5.38684 5.39364 5.40522 5.41568 5.42032 5.44418 5.44441 5.45758 5.48756 5.51968 5.53407 5.55458 5.58874 5.60267 5.61615 5.62689 5.64228 5.64448 5.64631 5.69391 5.73978 5.75364 5.75516 5.77246 5.77836 5.86521 5.86760 5.89792 5.93503 6.01528 6.03003 6.03411 6.04064 6.07394 6.08810 6.10941 6.14303 6.16830 6.19255 6.21725 6.30564 6.40925 6.62558 6.70198 6.93239 13.00324 13.00477 13.00701 13.00724 13.00748 13.00779 13.00840 13.02106 13.02474 13.18607 13.19617 13.21586 13.25771 13.27478 13.33902 13.56371 22.89453 23.05736 23.08239 23.14033 23.16476 23.19561 23.20975 23.23695 23.25797 23.31911 23.33939 23.37747 23.38385 23.39363 23.42629 23.68958 23.75229 23.98953 24.07054 24.23353 32.90491 32.99444 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 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H -0.245913 -0.167312 0.355411 0.535893 -0.082688 -0.116467 0.289800 0.307402 -0.145184 -0.169371 0.135310 -0.256162 -0.018759 0.145580 0.199110 0.134665 0.163820 0.145349 0.199019 0.174594 -0.838298 -0.771845 -0.051882 -0.145671 0.188974 0.391708 -0.251447 -0.256774 -0.238958 0.134759 -0.235699 0.133505 -0.173122 0.171762 0.172019 0.186875 0.00000 12.9200 -7.7390 1.8338 15.1717 -214.0837 -93.6754 -140.6790 19.2403 -9.1925 -1.5649 -64.6044 55.8040 8.8004 19.2403 -9.1925 -1.5649 2284.6974 127.5506 158.5868 501.8242 85.0534 118.9303 586.7163 157.2561 65.2247 0.0838 -29192.0447 -4495.9885 -695.0901 128.5607 -1781.3788 1477.5123 201.4499 -1312.2759 207.1206 -4971.5605 -4357.6701 -1180.5291 11.8404 -460.0817 86.9296 GINC-G8NODER20 ROOT 16-Jan-2026 0 Title 0 1 Version=ES64L-G09RevD.01 HF=-2520.4427454 RMSD=5.570e-07 Dipole=5.0831302,-3.0447384,0.7214913 Quadrupole=-48.0317638,41.4888724,6.5428914,14.3046813,-6.8343821,-1.1634946 PG=C01 [X(C20H13Cu1N2)] 0 -3.955619 -5.235361 -0.101191 0 -2.591651 -5.368004 0.07475 0 -1.776093 -4.213205 0.080813 0 -2.420083 -2.964435 -0.09734 0 -4.50141 -3.94787 -0.270223 0 -0.351171 -4.253299 0.253915 0 -1.637933 -1.75217 -0.098563 0 -0.234112 -1.824917 0.072481 0 0.388499 -3.107166 0.249309 0 0.485437 -0.608299 0.062322 0 1.564097 -0.623295 0.191549 0 -0.195062 0.58168 -0.110226 0 -1.592618 0.554213 -0.271043 0 0.12505 -5.220457 0.38867 0 -4.610181 -6.100537 -0.111333 0 -2.135781 -6.345225 0.208008 0 -5.569732 -3.809669 -0.410598 0 1.466266 -3.141744 0.380851 0 0.325552 1.533241 -0.123005 0 -2.157246 1.471062 -0.407185 0 -2.297897 -0.575153 -0.265879 0 -3.760645 -2.844617 -0.26898 0 -4.358531 -0.744656 -0.464084 0 -5.998376 0.105974 -0.655293 0 -7.092563 0.663085 -0.789031 0 -8.357888 1.310143 -0.941694 0 -8.860618 1.62611 -2.223817 0 -9.139052 1.651724 0.185126 0 -10.094873 2.257892 -2.368851 0 -8.272241 1.370814 -3.100965 0 -10.372364 2.283304 0.031407 0 -8.767525 1.415362 1.178529 0 -10.857504 2.590007 -1.24425 0 -10.462666 2.492524 -3.364636 0 -10.95758 2.536988 0.911816 0 -11.819 3.082825 -1.360773