Gaussian 09 6-Sep-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP SP #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 567.6049109999999 1 1 AuxInfo=1/0/N:14,18,43,4,36,38,3,9,8,1,2,7,12,41,40,42;23,27,31,22;55,54;48,50;62,60;35/E:(1,2);(1,2,3);;;;/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3;;2.3;;;/rA:65nC3C3C3C3HHC3C3CHHCHCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HClCOCHHHHCHOHHHO3CHHHHOHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;;s14;s14;s14;;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;s12s14s18;s41;s42;s43;s43;s43;;s47;s48;s48;s48;s50;;s53;s54;s55;s55;s55;s54;;s60;s60;s62;s62;s62;/rC:2.8969,.9907,-.4537;1.9974,.0204,.0256;2.4905,-1.1541,.6053;4.761,-.401,.1654;1.811,-1.8932,1.019;5.8323,-.572,.2236;.6084,.4968,-.193;-.458,-.3151,-.3592;2.1437,2.1883,-.9835;2.1014,2.1651,-2.0802;2.6097,3.1396,-.7117;.7084,2.0136,-.4075;-.047,2.3388,-1.1261;1.4023,2.4137,2.0564;2.452,2.4019,1.7576;1.2834,3.1091,2.894;1.1458,1.411,2.4052;-.9771,2.7726,1.3719;-1.2453,1.7442,1.6229;-1.1111,3.3906,2.2658;-1.6703,3.1109,.5987;-.7609,-4.7096,-.1602;-1.3066,-5.3772,1.4626;-1.3361,-6.4715,1.4341;-.61,-5.0525,2.241;-2.3021,-4.9919,1.7011;.8363,-5.5606,-.4801;.7114,-6.6465,-.4166;1.1986,-5.2931,-1.4768;1.575,-5.2357,.2584;-1.9248,-5.4507,-1.3732;-2.9307,-5.0577,-1.1997;-1.6137,-5.1805,-2.3865;-1.9375,-6.5411,-1.2744;-.6097,-2.3723,-.2539;3.8721,-1.3582,.6687;4.2587,-2.2653,1.1257;4.2724,.7842,-.3976;4.9592,1.5338,-.784;-2.0277,.4948,-.8282;.4796,2.8248,.9075;.8449,4.2432,.6797;.2823,4.9224,-.4606;-.8085,4.8543,-.4629;.6833,4.521,-1.3945;.58,5.9684,-.3618;4.5685,3.426,.8417;4.4491,4.3156,1.4663;4.2189,4.0158,2.4944;3.4176,5.1668,.9238;5.3739,4.8938,1.4528;2.5707,4.6651,.8226;3.0715,6.2575,1.8179;2.6591,6.983,2.4685;2.6376,8.2984,1.8321;2.0671,8.2597,.9012;3.6723,8.5809,1.6416;2.1789,8.9888,2.5389;1.6684,6.6364,2.648;.3637,6.0558,2.6767;.3997,5.2891,2.0525;-.1397,5.6486,3.964;.4866,4.8697,4.4127;-1.1667,5.2863,3.8624;-.1309,6.5339,4.6013;/R:/0/N:14,18,43,23,27,31,4,36,38,3,9,1,2,12,7,8,41,35,40,42,22;55,54;48,50;62,60/E:(1,2)(4,5,6);;;/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.2,21.4;2.3;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-191202.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldis 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 single point 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 12 12 12 12 1 1 12 12 12 1 1 12 1 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 35 12 16 12 1 1 1 1 12 1 16 1 1 1 16 12 1 1 1 1 16 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 34.9688527 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 0 0 0 1 1 1 1 0 1 0 1 1 1 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 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. (5D, 7F) 1 2 3 4 7 8 9 12 14 18 23 27 31 36 38 41 43 48 55 62 5 6 10 11 13 15 16 17 19 20 21 24 25 26 28 29 30 32 33 34 37 39 44 45 46 47 49 51 52 53 56 57 58 59 61 63 64 65 22 42 50 54 60 40 6-311+G(d,p) 35 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 15 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 17 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 8 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 8 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 8 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 1 No pseudopotential on this center. 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 65 65 65 1.00e+00 60 T Grimme-D3 -0.0868187348 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 567.6049109999999 AuxInfo=1/0/N:14,18,43,4,36,38,3,9,8,1,2,7,12,41,40,42;23,27,31,22;55,54;48,50;62,60;35/E:(1,2);(1,2,3);;;;/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3;;2.3;;;/rA:65nC3C3C3C3HHC3C3CHHCHCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HClCOCHHHHCHOHHHO3CHHHHOHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;;s14;s14;s14;;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;s12s14s18;s41;s42;s43;s43;s43;;s47;s48;s48;s48;s50;;s53;s54;s55;s55;s55;s54;;s60;s60;s62;s62;s62;/rC:2.8968,.9906,-.4537;1.9974,.0203,.0256;2.4905,-1.1541,.6053;4.761,-.401,.1654;1.811,-1.8932,1.019;5.8323,-.572,.2236;.6084,.4968,-.193;-.458,-.3151,-.3592;2.1437,2.1883,-.9835;2.1014,2.1651,-2.0802;2.6097,3.1396,-.7117;.7084,2.0136,-.4075;-.047,2.3388,-1.1261;1.4023,2.4137,2.0563;2.452,2.4019,1.7576;1.2834,3.1091,2.894;1.1458,1.411,2.4052;-.9771,2.7726,1.3718;-1.2453,1.7442,1.6229;-1.1111,3.3906,2.2658;-1.6703,3.1109,.5987;-.7609,-4.7096,-.1602;-1.3066,-5.3772,1.4626;-1.3361,-6.4715,1.4341;-.61,-5.0525,2.241;-2.3021,-4.9919,1.7011;.8363,-5.5605,-.4801;.7114,-6.6465,-.4166;1.1986,-5.2931,-1.4768;1.575,-5.2357,.2584;-1.9248,-5.4507,-1.3732;-2.9307,-5.0577,-1.1997;-1.6137,-5.1805,-2.3865;-1.9375,-6.5411,-1.2744;-.6097,-2.3723,-.2539;3.8721,-1.3582,.6687;4.2587,-2.2653,1.1257;4.2724,.7842,-.3976;4.9592,1.5338,-.784;-2.0277,.4948,-.8282;.4796,2.8248,.9075;.8449,4.2432,.6797;.2823,4.9224,-.4606;-.8085,4.8543,-.4629;.6833,4.521,-1.3945;.58,5.9684,-.3618;4.5685,3.426,.8417;4.4491,4.3156,1.4663;4.2189,4.0158,2.4944;3.4176,5.1668,.9238;5.3739,4.8938,1.4528;2.5707,4.6651,.8226;3.0715,6.2575,1.8179;2.659,6.983,2.4685;2.6376,8.2984,1.8321;2.0671,8.2596,.9012;3.6723,8.5809,1.6416;2.179,8.9888,2.5389;1.6685,6.6363,2.648;.3637,6.0558,2.6767;.3996,5.2891,2.0525;-.1397,5.6486,3.964;.4866,4.8698,4.4127;-1.1667,5.2863,3.8624;-.1309,6.5339,4.6013;/R:/0/N:14,18,43,23,27,31,4,36,38,3,9,1,2,12,7,8,41,35,40,42,22;55,54;48,50;62,60/E:(1,2)(4,5,6);;;/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.2,21.4;2.3;; 0.2593350 0.0536770 0.0484754 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 815 815 819 822 824 MxSgAt= 65 MxSgA2= 65. 1 Closed 1 1 1 -2022.16913757699 -2022.66847110926 -0.499333532277 -2023.50457418440 -0.836103075131 -2023.53402110477 -0.029446920375 -2023.56761535931 -0.033594254538 -2023.56931642679 -0.001701067480 -2023.56947304122 -0.000156614436 -2023.56948662803 -0.000013586809 -2023.56948857978 -0.000001951746 -2023.56948878996 -0.000000210176 -2023.56948880519 -0.000000015233 -2023.56948880635 -0.000000001158 -2023.56948880622 0.000000000129 -2023.56948880644 -0.000000000226 -2023.56948880647 -0.000000000030 -2023.56948880627 0.000000000206 -2023.56948881 16 1.926686252226e+03 -1.131200568106e+04 4.053810768701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370069 IEndB= 2370069 NGot= 5502926848 MDV= 5501350462 LenX= 5501350462 LenY= 5500573420 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. PT8969.100S Wed Sep 6 18:59:12 2023 -19.18109 -10.26577 -10.25914 -10.24468 -10.24321 -10.24126 -10.22289 -10.20223 -10.19356 -10.19325 -10.19232 -10.19138 -10.19052 -10.19026 -10.19000 -10.18759 -10.18703 -10.18643 -10.18589 -10.18240 -10.17719 -9.45703 -7.22074 -7.21252 -7.21181 -6.59389 -4.75495 -4.75494 -4.75244 -4.16796 -2.35607 -2.33492 -2.33461 -1.12531 -1.08094 -1.07511 -1.06336 -0.89586 -0.85328 -0.83530 -0.80629 -0.79648 -0.77420 -0.74773 -0.73711 -0.72566 -0.72453 -0.72340 -0.71963 -0.71790 -0.71778 -0.70579 -0.65296 -0.63361 -0.62313 -0.59424 -0.58683 -0.57452 -0.56796 -0.55667 -0.55489 -0.54678 -0.52111 -0.50363 -0.49758 -0.49647 -0.49190 -0.48259 -0.48117 -0.47776 -0.47521 -0.47291 -0.47063 -0.46712 -0.45854 -0.45340 -0.45298 -0.44251 -0.43803 -0.43474 -0.42884 -0.42680 -0.42677 -0.42300 -0.41800 -0.41250 -0.41211 -0.40722 -0.40428 -0.39633 -0.39295 -0.38606 -0.38237 -0.37931 -0.37543 -0.37041 -0.36947 -0.36269 -0.36127 -0.35692 -0.35185 -0.34449 -0.33909 -0.33729 -0.32570 -0.32142 -0.31653 -0.31550 -0.30800 -0.30705 -0.28981 -0.28053 -0.26539 -0.25226 -0.22398 -0.05599 -0.03093 -0.02222 -0.01986 -0.01770 -0.01439 -0.00389 -0.00003 0.00071 0.00563 0.00761 0.01278 0.01599 0.01770 0.02091 0.02209 0.02399 0.02511 0.03399 0.03455 0.03705 0.03772 0.04043 0.04201 0.04535 0.04699 0.04887 0.05213 0.05348 0.05723 0.05896 0.06105 0.06276 0.06674 0.06881 0.07182 0.07326 0.07437 0.07876 0.07994 0.08156 0.08618 0.08744 0.09000 0.09118 0.09234 0.09573 0.09726 0.09953 0.10100 0.10193 0.10300 0.10437 0.10671 0.11009 0.11250 0.11349 0.11732 0.12006 0.12279 0.12446 0.12769 0.13154 0.13309 0.13535 0.13730 0.13927 0.14080 0.14129 0.14361 0.14540 0.14736 0.14865 0.14978 0.15336 0.15528 0.15561 0.15920 0.16070 0.16220 0.16335 0.16532 0.16888 0.17064 0.17146 0.17436 0.17687 0.17982 0.18049 0.18443 0.18736 0.18889 0.18984 0.19224 0.19603 0.19775 0.19913 0.20215 0.20549 0.20765 0.20854 0.21127 0.21214 0.21454 0.21549 0.21686 0.21794 0.22155 0.22262 0.22770 0.22987 0.23125 0.23492 0.23655 0.24001 0.24176 0.24747 0.24828 0.24934 0.25149 0.25212 0.25475 0.25653 0.25947 0.26081 0.26192 0.26649 0.26725 0.26814 0.27062 0.27127 0.27516 0.27921 0.28158 0.28335 0.28507 0.28739 0.29111 0.29420 0.29677 0.29790 0.29981 0.30084 0.30407 0.30603 0.30868 0.31145 0.31630 0.31766 0.31879 0.32251 0.32842 0.33259 0.33352 0.33515 0.33951 0.34210 0.34583 0.34823 0.35448 0.35789 0.36333 0.36705 0.36840 0.37290 0.37893 0.38477 0.39323 0.39820 0.40291 0.40384 0.40732 0.41623 0.41846 0.42384 0.42768 0.43121 0.43206 0.43752 0.43895 0.44527 0.45286 0.45662 0.46835 0.46995 0.47517 0.48228 0.49124 0.49337 0.49759 0.50495 0.50690 0.50981 0.51859 0.51898 0.52302 0.52406 0.52726 0.53089 0.53245 0.53971 0.54267 0.54369 0.54684 0.55077 0.55381 0.56051 0.56299 0.56717 0.57084 0.57450 0.57773 0.58370 0.58961 0.59532 0.59772 0.60155 0.60625 0.61201 0.61751 0.61970 0.62093 0.62354 0.62676 0.63186 0.63482 0.63660 0.64282 0.64422 0.64774 0.64927 0.65477 0.65556 0.65862 0.66269 0.66306 0.66794 0.67207 0.67583 0.67666 0.67845 0.68414 0.68523 0.68880 0.69687 0.70220 0.70366 0.70866 0.71086 0.71229 0.71749 0.71901 0.72343 0.72448 0.73027 0.73232 0.73576 0.73648 0.74804 0.75211 0.75517 0.75772 0.76531 0.77372 0.77695 0.78172 0.78590 0.78600 0.79318 0.79837 0.80085 0.80397 0.81198 0.82174 0.82616 0.82967 0.83604 0.84147 0.84397 0.85033 0.85064 0.86040 0.86461 0.86893 0.87781 0.88655 0.89361 0.89861 0.90528 0.91049 0.92463 0.92647 0.93336 0.94210 0.95287 0.95448 0.95839 0.96272 0.96781 0.96802 0.97932 0.98053 0.98368 0.99035 0.99522 1.00029 1.00538 1.01254 1.02182 1.02438 1.03029 1.03559 1.03933 1.04440 1.05062 1.05609 1.05921 1.06748 1.07902 1.08472 1.08805 1.09341 1.10444 1.10911 1.11417 1.11818 1.12322 1.13105 1.13219 1.14885 1.15340 1.16392 1.16826 1.17925 1.19160 1.21228 1.22293 1.22901 1.23118 1.23751 1.24588 1.25249 1.25955 1.26835 1.28384 1.28600 1.29235 1.30037 1.31706 1.32324 1.33248 1.34734 1.35440 1.36045 1.36376 1.38597 1.39555 1.41016 1.41481 1.42110 1.42993 1.43204 1.43575 1.43921 1.44576 1.45572 1.45879 1.46137 1.46787 1.47101 1.47628 1.47987 1.49541 1.50286 1.50407 1.51003 1.51410 1.51849 1.52358 1.52840 1.53045 1.53396 1.54071 1.54697 1.55213 1.55577 1.56194 1.56391 1.56430 1.56597 1.56756 1.57102 1.57507 1.57732 1.57910 1.58103 1.58900 1.59500 1.60047 1.60472 1.60612 1.60977 1.61211 1.61800 1.62326 1.62727 1.63242 1.64119 1.64289 1.64480 1.65110 1.65439 1.65864 1.66287 1.67171 1.67375 1.67638 1.68368 1.68962 1.69666 1.70244 1.70539 1.71285 1.72179 1.72237 1.72923 1.73394 1.73904 1.74599 1.75000 1.75229 1.75503 1.76292 1.76617 1.77181 1.77839 1.78803 1.79766 1.80613 1.80774 1.81123 1.81812 1.82215 1.82809 1.83866 1.84714 1.86456 1.86645 1.87666 1.88290 1.88930 1.89251 1.89487 1.90827 1.91744 1.92211 1.93063 1.93642 1.94637 1.95288 1.96553 1.96860 1.96969 1.97686 1.97825 1.98431 1.99351 2.00001 2.01010 2.01416 2.01806 2.02321 2.03566 2.03610 2.04680 2.05480 2.07322 2.08073 2.08719 2.09976 2.10787 2.12383 2.13063 2.13327 2.14234 2.14685 2.15128 2.16066 2.16414 2.16684 2.18699 2.19986 2.20505 2.21153 2.22141 2.22487 2.22744 2.23138 2.23570 2.25514 2.27010 2.29573 2.30136 2.30924 2.31831 2.32922 2.33935 2.34885 2.36107 2.37177 2.37576 2.39417 2.39662 2.40021 2.40360 2.40976 2.41763 2.43009 2.43464 2.43650 2.44121 2.44532 2.44859 2.45188 2.45335 2.47391 2.48041 2.48178 2.48442 2.48998 2.49132 2.49638 2.49842 2.50412 2.50747 2.50875 2.51682 2.52229 2.52403 2.52917 2.53604 2.53799 2.54714 2.56276 2.56520 2.57048 2.57320 2.57373 2.57885 2.59553 2.59767 2.60606 2.61115 2.61937 2.62591 2.63914 2.64656 2.65124 2.65285 2.67189 2.67864 2.68649 2.68772 2.68930 2.69460 2.70607 2.71056 2.71654 2.72539 2.74420 2.74565 2.75178 2.76036 2.77290 2.77990 2.78234 2.79570 2.79710 2.80968 2.81837 2.82691 2.83197 2.84088 2.84545 2.86381 2.86528 2.87685 2.88103 2.89761 2.90878 2.91340 2.92668 2.92915 2.93741 2.94485 2.94742 2.97308 2.98656 2.98909 3.00080 3.01256 3.01626 3.03128 3.04890 3.06571 3.08658 3.09591 3.10838 3.12086 3.12843 3.14192 3.14732 3.15102 3.16423 3.16501 3.16916 3.18294 3.18718 3.21830 3.23038 3.23858 3.24802 3.25746 3.26771 3.27742 3.28039 3.28316 3.30228 3.34433 3.36619 3.39220 3.41473 3.42688 3.48811 3.54893 3.56966 3.59295 3.60286 3.68031 3.69888 3.71995 3.72145 3.72397 3.74477 3.74680 3.74859 3.75706 3.76041 3.76469 3.76824 3.77202 3.78156 3.78422 3.79386 3.80734 3.81250 3.83634 3.85128 3.85984 3.87466 3.92184 3.94575 3.97423 4.02068 4.02274 4.03530 4.04809 4.06249 4.10521 4.12343 4.16425 4.20008 4.28437 4.31570 4.34689 4.44052 4.84300 5.00699 5.02542 5.13448 5.25222 5.34131 5.36435 5.45937 5.59646 5.61937 5.62608 5.67768 5.74330 7.18655 9.82349 14.00218 14.01171 14.10066 23.55093 23.67435 23.76131 23.86666 23.86872 23.88540 23.90236 23.91219 23.91390 23.92175 23.93772 23.94687 23.97201 23.98677 23.99683 24.02536 24.06407 24.09074 24.16610 24.17020 25.98161 26.33153 26.61833 43.72824 43.79906 44.03238 49.83311 49.88112 49.93163 49.98601 88.05670 163.36378 215.82553 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 C C C C H H C C C H H C H C H H H C H H H P C H H H C H H H C H H H Au C H C H Cl C O C H H H H C H O H H H O C H H H H O H C H H H 0.319018 0.500998 -0.084949 -0.344372 0.140078 0.143935 0.252506 -0.893113 -1.306498 0.196031 0.161648 0.094980 0.182910 -0.560133 0.195875 0.157344 0.192429 -0.366742 0.192184 0.143757 0.189532 0.633292 -0.731014 0.188041 0.201980 0.207960 -0.697866 0.185215 0.208809 0.204318 -0.670013 0.205246 0.203693 0.184042 0.554717 -0.249249 0.143163 -0.345630 0.132531 0.391458 -0.566626 -0.154057 -0.297214 0.191485 0.200287 0.192079 0.159631 -0.319228 0.172332 -0.475277 0.176791 0.385366 0.514720 -0.497499 -0.297681 0.184979 0.184258 0.184539 0.526127 -0.501097 0.371486 -0.305616 0.167324 0.172094 0.172681 1.00000 8.0959 13.8081 8.5374 18.1410 -169.0742 17.2776 -174.4854 53.1950 10.4108 43.7850 -60.3135 126.0382 -65.7247 53.1950 10.4108 43.7850 -365.7493 290.9354 -188.8502 93.7182 -20.0824 -41.2470 -160.1722 -18.9453 197.8586 62.9978 -5116.0531 -8642.9567 -2123.3218 -1579.8185 -374.4124 426.5952 294.0414 -553.3218 -1363.6727 -3019.6706 -1365.5428 -2587.3871 -396.2177 359.3349 -621.1629 GINC-KIMIK6010 EGARCIA 2023-09-06T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-2023.5694888 RMSD=5.311e-09 Dipole=1.4634695,3.5278128,2.3775563 Quadrupole=-44.841616,93.7063391,-48.8647231,39.5491587,7.7401895,32.5531009 PG=C01[X(C20H38Au1Cl1O4P1)] 0 2.896848 0.990647 -0.453669 0 1.997427 0.020348 0.025557 0 2.490465 -1.154092 0.605303 0 4.760979 -0.401004 0.165433 0 1.810973 -1.893167 1.01904 0 5.832314 -0.571999 0.223587 0 0.608384 0.496775 -0.192958 0 -0.457988 -0.315057 -0.359207 0 2.143721 2.188344 -0.983503 0 2.101379 2.165072 -2.080217 0 2.609706 3.139633 -0.711734 0 0.708362 2.013594 -0.40753 0 -0.047002 2.338752 -1.126071 0 1.402336 2.413723 2.056346 0 2.452015 2.401877 1.757623 0 1.283441 3.109127 2.89402 0 1.145781 1.411039 2.405218 0 -0.977056 2.772557 1.371848 0 -1.245267 1.744243 1.622912 0 -1.111061 3.390605 2.265777 0 -1.670304 3.110878 0.598743 0 -0.760935 -4.709631 -0.160196 0 -1.306571 -5.377151 1.462616 0 -1.336142 -6.471492 1.434084 0 -0.610037 -5.052455 2.240969 0 -2.30208 -4.991938 1.70114 0 0.836285 -5.560545 -0.480132 0 0.711398 -6.646537 -0.416599 0 1.198596 -5.293135 -1.476793 0 1.575016 -5.235726 0.258381 0 -1.924847 -5.450677 -1.373243 0 -2.9307 -5.057734 -1.199723 0 -1.613689 -5.180517 -2.386456 0 -1.937461 -6.541088 -1.274364 0 -0.609733 -2.37233 -0.25394 0 3.872102 -1.358247 0.668723 0 4.258738 -2.265294 1.125688 0 4.272388 0.784236 -0.397602 0 4.959175 1.533806 -0.784009 0 -2.02772 0.494781 -0.828185 0 0.479603 2.824809 0.907543 0 0.844912 4.24319 0.679691 0 0.282271 4.922365 -0.460571 0 -0.808543 4.854306 -0.462914 0 0.683344 4.521006 -1.394531 0 0.579962 5.968351 -0.36181 0 4.568516 3.426002 0.84172 0 4.449134 4.315556 1.466279 0 4.218874 4.015843 2.494397 0 3.417635 5.166815 0.923809 0 5.373875 4.893824 1.452773 0 2.570733 4.665065 0.822618 0 3.071455 6.257516 1.817858 0 2.659048 6.983017 2.468496 0 2.637575 8.298416 1.832084 0 2.067078 8.259646 0.901159 0 3.67226 8.580918 1.641563 0 2.178951 8.988757 2.538906 0 1.668451 6.636349 2.647973 0 0.363702 6.055807 2.676666 0 0.399646 5.289108 2.052544 0 -0.139701 5.648618 3.964047 0 0.486582 4.869754 4.41269 0 -1.166667 5.286322 3.862448 0 -0.130868 6.533896 4.601284