Gaussian 16 25-Nov-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 137 137 302 302 3061 (5D, 7F) def2TZVP 405 C1[X(C88H48Ni)] RwB97XD def2TZVP SP #P wB97XD/def2TZVP Integral(Grid=Ultrafine) maxdisk=100GB SCRF(SMD, Solvent=Acetonitrile) 1115.6350000000014 0 1 AuxInfo=1/0/N:62,65,61,66,55,64,56,63,38,41,37,40,4,5,39,42,36,29,3,10,1,2;50,53,49,54,47,52,48,51,22,35,19,33,7,6,21,34,20,32,18,15,17,16;46,59,45,60,44,57,43,58,25,26,24,23,8,9,31,28,30,27,11,12,14,13;121,124,120,125,119,122,118,123,112,113,111,110,104,105,117,115,116,114,106,107,109,108;103/E:4*(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22);/CRV:4*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3;/rA:137C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHNiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s4;;s6;;s8;s2s5;s8;s9;s12;s11s13;s6;s15;s16;s7s17;s17;s18;s20;s19s21;s13;s14;s24;s23;s12;s26s27;s10;s11;s25s30;s15;s16;s32;s33s34;s3;s1;s37;s36s38;s2;s40;s29s41;s30;s31;s43;s44s45;s21;s20;s48;s47s49;s32;s34;s52;s51s53;s39;s36;s28;s27;s57;s58s59;s56;s55s61;s29;s42;s64;s63s65;s57;s59;s60;s58;s63;s66;s65;s64;s55;s62;s61;s56;s51;s54;s53;s52;s47;s50;s48;s49;s43;s45;s46;s44;s25;s24;s23;s26;s22;s19;s33;s35;s38;s37;s40;s41;s4s5s6s7s8s9;s103;s103s104;s104;s105;s107;s106s108;s108;s109;s111;s110;s107;s113s114;s106;s112s116;s116;s117;s118;s119s120;s115;s114;s122;s123s124;s122;s124;s125;s123;s118;s120;s121;s119;s112;s111;s110;s113;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /share/programs/G16_SLATER/g16/l1.exe "/scratch/aartigas.124685/Gau-104237.inp" -scrdir="/scratch/aartigas.124685/" nproc=16 mem=30GB #P wB97XD/def2TZVP Integral(Grid=Ultrafine) maxdisk=100GB SCRF(SMD, So 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,72=2,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5,53=2/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 OPT 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 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 58 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /share/programs/G16_SLATER/g16/l101.exe) 0.10000e-02 0.10000e-05 F 3508 A 3061 A 4974 3508 17848.0457032449 137 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Grimme-D2 -0.2178685618 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 C88H48Ni C1 1 C1 1 C1 1 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 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 1115.6350000000014 AuxInfo=1/0/N:62,65,61,66,55,64,56,63,38,41,37,40,4,5,39,42,36,29,3,10,1,2;50,53,49,54,47,52,48,51,22,35,19,33,7,6,21,34,20,32,18,15,17,16;46,59,45,60,44,57,43,58,25,26,24,23,8,9,31,28,30,27,11,12,14,13;121,124,120,125,119,122,118,123,112,113,111,110,104,105,117,115,116,114,106,107,109,108;103/E:4*(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22);/CRV:4*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3;/rA:137C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHNiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s4;;s6;;s8;s2s5;s8;s9;s12;s11s13;s6;s15;s16;s7s17;s17;s18;s20;s19s21;s13;s14;s24;s23;s12;s26s27;s10;s11;s25s30;s15;s16;s32;s33s34;s3;s1;s37;s36s38;s2;s40;s29s41;s30;s31;s43;s44s45;s21;s20;s48;s47s49;s32;s34;s52;s51s53;s39;s36;s28;s27;s57;s58s59;s56;s55s61;s29;s42;s64;s63s65;s57;s59;s60;s58;s63;s66;s65;s64;s55;s62;s61;s56;s51;s54;s53;s52;s47;s50;s48;s49;s43;s45;s46;s44;s25;s24;s23;s26;s22;s19;s33;s35;s38;s37;s40;s41;s4s5s6s7s8s9;s103;s103s104;s104;s105;s107;s106s108;s108;s109;s111;s110;s107;s113s114;s106;s112s116;s116;s117;s118;s119s120;s115;s114;s122;s123s124;s122;s124;s125;s123;s118;s120;s121;s119;s112;s111;s110;s113;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0301266 0.0258871 0.0256786 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= 3144 3108 3121 3134 3144 MxSgAt= 137 MxSgA2= 137. 1 Closed 1 1 1 -4871.65565648479 -4876.11187275855 -4.456216273757 -4875.61712545966 0.494747298890 -4848.82484812053 26.792277339122 -4888.52065250622 -39.695804385690 -4890.12207755975 -1.601425053523 -4890.51879671394 -0.396719154192 -4890.57347446877 -0.054677754830 -4890.60587694698 -0.032402478206 -4890.60857637361 -0.002699426634 -4890.60912541664 -0.000549043027 -4890.60924339305 -0.000117976411 -4890.60928239421 -0.000039001159 -4890.60929033912 -0.000007944916 -4890.60929285249 -0.000002513363 -4890.60929363934 -0.000000786855 -4890.60929384436 -0.000000205022 -4890.60929390037 -0.000000056007 -4890.60929390742 -0.000000007054 -4890.60929390981 -0.000000002387 -4890.60929391146 -0.000000001652 -4890.60929391065 0.000000000815 -4890.60929391045 0.000000000196 -4890.60929391069 -0.000000000240 -4890.60929391039 0.000000000302 -4890.60929391 25 4.869907904100e+03 -4.715422124136e+04 1.954590126759e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4001832785 LenY= 3989523213 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3941736.500S 2022-11-28T12:46:42.000 -300.11376 -35.97146 -31.37974 -31.37310 -31.36975 -10.32806 -10.32626 -10.32586 -10.32264 -10.32161 -10.32048 -10.32031 -10.31796 -10.31793 -10.31613 -10.31538 -10.31455 -10.31422 -10.31387 -10.31335 -10.31322 -10.31312 -10.31184 -10.30718 -10.30601 -10.30418 -10.30372 -10.30318 -10.30315 -10.30242 -10.30182 -10.30164 -10.30162 -10.30149 -10.30148 -10.30139 -10.30130 -10.30129 -10.30105 -10.30087 -10.30059 -10.30044 -10.29996 -10.29844 -10.29488 -10.29388 -10.29344 -10.29335 -10.29310 -10.29286 -10.29248 -10.29242 -10.29235 -10.29203 -10.29199 -10.29195 -10.29117 -10.29101 -10.29097 -10.29097 -10.29030 -10.29016 -10.28982 -10.28976 -10.28973 -10.28962 -10.28946 -10.28943 -10.28927 -10.28917 -10.28912 -10.28899 -10.28895 -10.28888 -10.28888 -10.28884 -10.28861 -10.28845 -10.28838 -10.28831 -10.28827 -10.28822 -10.28821 -10.28794 -10.28780 -10.28776 -10.28762 -10.28722 -10.28722 -10.28707 -10.28699 -10.28662 -10.28656 -4.15944 -2.74570 -2.73825 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3.65211 3.65370 3.65415 3.65633 3.65787 3.65849 3.65988 3.66183 3.66216 3.66356 3.66438 3.66611 3.66868 3.67031 3.67086 3.67196 3.67362 3.67386 3.67598 3.67872 3.67998 3.68095 3.68205 3.68388 3.68566 3.68698 3.68948 3.69098 3.69249 3.69427 3.69596 3.69673 3.69877 3.70124 3.70266 3.70355 3.70502 3.70649 3.70714 3.71062 3.71158 3.71384 3.71709 3.71724 3.71880 3.72031 3.72200 3.72354 3.72465 3.72645 3.73171 3.73358 3.73412 3.73436 3.73732 3.73942 3.74068 3.74391 3.74482 3.74707 3.74787 3.75074 3.75370 3.75560 3.75749 3.76037 3.76269 3.76489 3.76678 3.76985 3.77100 3.77190 3.77220 3.77769 3.77911 3.78053 3.78185 3.78530 3.78820 3.79001 3.79109 3.79475 3.79638 3.79886 3.80182 3.80281 3.80700 3.80799 3.81084 3.81542 3.81629 3.81836 3.82365 3.82626 3.83112 3.83373 3.83427 3.83717 3.84165 3.84295 3.84597 3.84679 3.84807 3.85536 3.85847 3.85935 3.86410 3.86659 3.86795 3.86977 3.87237 3.87566 3.87631 3.87883 3.87899 3.88279 3.88788 3.89074 3.89139 3.89271 3.89646 3.89897 3.90139 3.90415 3.90599 3.90892 3.91070 3.91294 3.91454 3.92004 3.92096 3.92610 3.93008 3.93092 3.93235 3.93298 3.93798 3.93927 3.94100 3.94202 3.94750 3.94893 3.95002 3.95426 3.95520 3.95726 3.96041 3.96241 3.96639 3.96892 3.97075 3.97351 3.97483 3.97941 3.98096 3.98379 3.98495 3.98655 3.99003 3.99293 3.99401 3.99728 3.99823 4.00480 4.00584 4.00639 4.01029 4.01107 4.01626 4.01801 4.01912 4.02262 4.02744 4.02893 4.03225 4.03852 4.04426 4.04707 4.04843 4.05363 4.05493 4.05893 4.06404 4.06567 4.06893 4.07387 4.07419 4.07874 4.08023 4.08363 4.08791 4.09173 4.09539 4.09703 4.10266 4.10520 4.11051 4.11516 4.11874 4.12070 4.12334 4.12469 4.13147 4.13345 4.13646 4.13726 4.13956 4.14021 4.14476 4.14721 4.14772 4.15179 4.15424 4.15600 4.15724 4.15852 4.16169 4.16643 4.16844 4.16989 4.17200 4.17484 4.17564 4.18006 4.18161 4.18571 4.18819 4.18968 4.19336 4.19839 4.20065 4.20753 4.20863 4.21206 4.21959 4.22397 4.22437 4.22649 4.23004 4.23320 4.23565 4.23734 4.24166 4.24406 4.24781 4.25023 4.25083 4.25155 4.25426 4.25661 4.25888 4.26047 4.26353 4.26802 4.27042 4.27185 4.27214 4.27348 4.27710 4.27831 4.28015 4.28204 4.28286 4.28536 4.28613 4.28881 4.29038 4.29046 4.29229 4.29471 4.29843 4.29923 4.30291 4.30416 4.30593 4.30703 4.30828 4.30994 4.31194 4.31260 4.31382 4.31478 4.31528 4.31720 4.31765 4.32104 4.32243 4.32692 4.32879 4.32944 4.33368 4.33507 4.33604 4.33752 4.33992 4.34149 4.34454 4.34951 4.35180 4.35299 4.35742 4.35984 4.36172 4.36441 4.36462 4.36775 4.36846 4.37296 4.37378 4.37756 4.37974 4.38139 4.38537 4.38784 4.39096 4.39405 4.39561 4.39768 4.39943 4.40049 4.40360 4.40533 4.40713 4.40814 4.40986 4.41132 4.41186 4.41343 4.41451 4.41711 4.41803 4.42081 4.42201 4.42312 4.42443 4.42582 4.42850 4.42989 4.43068 4.43156 4.43301 4.43429 4.43833 4.43841 4.43904 4.44415 4.44649 4.44872 4.45185 4.45394 4.45639 4.46097 4.46295 4.46341 4.46758 4.47040 4.47494 4.47644 4.47896 4.48158 4.48332 4.48660 4.48978 4.49379 4.49449 4.50024 4.50576 4.51067 4.51606 4.52024 4.52129 4.52289 4.52478 4.52921 4.53115 4.53362 4.53428 4.54001 4.54234 4.54337 4.54844 4.55277 4.55380 4.56815 4.57304 4.57817 4.57951 4.58331 4.58664 4.58993 4.59171 4.59821 4.60168 4.60689 4.61094 4.61533 4.61664 4.61793 4.63221 4.63846 4.64106 4.64221 4.64339 4.64599 4.65021 4.65169 4.65365 4.65584 4.65843 4.66081 4.66323 4.66616 4.67114 4.67226 4.67697 4.68208 4.68604 4.68866 4.69607 4.70358 4.70428 4.71250 4.71623 4.72111 4.72926 4.73226 4.73315 4.73918 4.74038 4.74994 4.75305 4.75531 4.76607 4.77090 4.77278 4.78169 4.78767 4.79176 4.79390 4.79711 4.80315 4.80533 4.81299 4.82246 4.82853 4.82897 4.83209 4.83412 4.83708 4.84184 4.84400 4.84661 4.84896 4.85544 4.85687 4.85932 4.86484 4.86749 4.87513 4.87682 4.87940 4.88619 4.89204 4.89808 4.90508 4.90946 4.91392 4.91781 4.92238 4.92815 4.93172 4.93389 4.93550 4.93857 4.94305 4.94407 4.94909 4.95020 4.95380 4.95853 4.96052 4.96818 4.97097 4.97502 4.97829 4.98719 4.99053 4.99930 5.00224 5.00507 5.01027 5.01192 5.02163 5.02533 5.02771 5.03200 5.03453 5.03969 5.04346 5.04518 5.04583 5.05154 5.05532 5.05912 5.06335 5.06740 5.07332 5.07624 5.07785 5.08060 5.08129 5.08752 5.09537 5.09675 5.10349 5.10854 5.11275 5.13377 5.14232 5.14390 5.14753 5.15181 5.15736 5.16202 5.16887 5.17628 5.17952 5.18485 5.18896 5.19812 5.19876 5.20235 5.20726 5.20852 5.21193 5.22037 5.22387 5.22582 5.22836 5.23291 5.24233 5.25421 5.26095 5.26979 5.27591 5.28772 5.29288 5.29350 5.30654 5.31101 5.31678 5.32398 5.33061 5.33998 5.34545 5.35333 5.35521 5.36070 5.36530 5.36564 5.36807 5.37012 5.37242 5.37407 5.37649 5.37929 5.37976 5.38786 5.38830 5.39066 5.39103 5.40754 5.42251 5.42677 5.43065 5.43660 5.43940 5.44449 5.44513 5.44679 5.45639 5.47096 5.49196 5.50394 5.50967 5.51568 5.52135 5.53650 5.54486 5.55062 5.55490 5.56485 5.57160 5.58358 5.58651 5.59443 5.60289 5.60773 5.61239 5.61532 5.63567 5.64981 5.66891 5.67443 5.69849 5.70712 5.71828 5.72109 5.73218 5.73535 5.73872 5.74129 5.75305 5.75604 5.76023 5.76768 5.77956 5.79210 5.80035 5.81221 5.82282 5.83006 5.84823 5.85924 5.86740 5.87979 5.88709 5.90609 5.91975 5.92755 5.93382 5.94422 5.95225 5.95680 5.96486 5.97394 6.00017 6.00834 6.02295 6.04717 6.07629 6.09042 6.09559 6.09778 6.10354 6.10877 6.11677 6.17362 6.42307 6.43056 6.43805 6.44852 22.35740 22.36850 22.55777 22.58055 22.64064 22.65824 22.67100 22.69500 22.71752 22.72592 22.74869 22.75615 22.77018 22.77383 22.78173 22.78989 22.80741 22.81185 22.82425 22.82589 22.82802 22.83366 22.84122 22.85164 22.87032 22.87941 22.88374 22.88642 22.88897 22.89105 22.89933 22.91936 22.92297 22.93024 22.98443 22.98846 23.00247 23.02448 23.04105 23.05043 23.05467 23.06505 23.06589 23.08312 23.08905 23.09687 23.10253 23.10468 23.10784 23.11686 23.12523 23.13147 23.13604 23.14561 23.14919 23.16684 23.17493 23.17924 23.19030 23.19853 23.23049 23.24602 23.26661 23.27067 23.30123 23.30880 23.31143 23.33416 23.33475 23.34457 23.37307 23.40169 23.50845 23.52857 23.55936 23.57906 23.58480 23.62896 23.63498 23.70538 23.84432 23.84585 23.84691 23.85414 24.17687 24.18550 24.21315 24.25988 1-A. 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 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ni C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.291786 0.120618 0.011371 0.141832 -0.246450 0.156216 -0.424486 0.171555 -0.224051 0.222460 0.321819 -0.060924 0.216267 0.126427 0.089872 0.227964 0.147569 0.208757 -0.301541 0.133479 0.103770 -0.298880 -0.239081 -0.283510 -0.307146 -0.330719 0.162591 0.135778 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