Gaussian 09 12-May-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP SP #p nosymm b3lyp genecp scrf=(pcm,solvent=dichloromethane) empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 771.7868110000007 1 1 AuxInfo=1/0/N:47,48,49,50,51,52,85,81,83,75,53,78,79,55,45,56,46,42,43,44,41;15,19,30,31,32,34,3,9,1,29,36,6,24,25,12,2,8,39,27,26,13,14;40/E:(1,2,3,4,5,6)(8,9)(12,13)(19,20);(1,2)(3,4)(5,6)(13,14)(19,20)(21,22);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.5,19.1,20.1;/rA:88CCCHHCHC5CHHCOOCHHHCHHHHC3C3O1O1HC3C3C3C3HC3HC3HHClAuP4C3CCC3C3CCCCCCC3HC3C3HHHHHHHHHHHHHHHHHHC3HHC3C3HC3HC3HC3HHH/rB:s1;;s3;s3;s2s3;s6;s1s2s6;s2;s9;s9;s3s9;;;s13;s15;s15;s15;s14;s19;s19;s19;s1;s12s13;s12s14;s25;s24;s8;s8;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s1;s40;s41;s41;s41;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53s55;s53;s55;s56;s56;s75;s78;s78;s79;s79;s81s83;s81;s83;s85;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-37979.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p nosymm b3lyp genecp scrf=(pcm,solvent=dichloromethane) 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 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 12 12 12 1 1 12 1 12 12 1 1 12 16 16 12 1 1 1 12 1 1 1 1 12 12 16 16 1 12 12 12 12 1 12 1 12 1 1 35 197 31 12 12 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12 12 1 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 34.9688527 196.9666000 30.9737634 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 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 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 0 0 1 1 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 0 1 0 0 0 0 1 0 1 0 1 1 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 8 9 12 15 19 24 25 29 30 31 32 34 36 42 43 44 45 46 47 48 49 50 51 52 53 55 56 75 78 79 81 83 85 4 5 7 10 11 16 17 18 20 21 22 23 28 33 35 37 38 54 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 76 77 80 82 84 86 87 88 41 13 14 26 27 39 6-311+G(d,p) 40 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 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 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 17 No pseudopotential on this center. 40 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 41 15 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 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 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 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. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 6 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 6 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 6 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 6 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 6 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 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 88 88 88 1.00e+00 60 T Grimme-D3 -0.1437012984 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 771.7868110000007 AuxInfo=1/0/N:47,48,49,50,51,52,85,81,83,75,53,78,79,55,45,56,46,42,43,44,41;15,19,30,31,32,34,3,9,1,29,36,6,24,25,12,2,8,39,27,26,13,14;40/E:(1,2,3,4,5,6)(8,9)(12,13)(19,20);(1,2)(3,4)(5,6)(13,14)(19,20)(21,22);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,17.5,19.1,20.1;/rA:88CCCHHCHC5CHHCOOCHHHCHHHHC3C3O1O1HC3C3C3C3HC3HC3HHClAuP4C3CCC3C3CCCCCCC3HC3C3HHHHHHHHHHHHHHHHHHC3HHC3C3HC3HC3HC3HHH/rB:s1;;s3;s3;s2s3;s6;s1s2s6;s2;s9;s9;s3s9;;;s13;s15;s15;s15;s14;s19;s19;s19;s1;s12s13;s12s14;s25;s24;s8;s8;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s1;s40;s41;s41;s41;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53s55;s53;s55;s56;s56;s75;s78;s78;s79;s79;s81s83;s81;s83;s85;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0725310 0.0544859 0.0374418 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= 1198 1201 1201 1201 1201 MxSgAt= 88 MxSgA2= 88. 1 Closed 1 1 1 -2673.27439072318 -2673.91418934437 -0.639798621189 -2675.03324820474 -1.119058860371 -2675.08725053090 -0.054002326164 -2675.13913444399 -0.051883913091 -2675.14126899802 -0.002134554030 -2675.14144747547 -0.000178477447 -2675.14146342564 -0.000015950167 -2675.14146627955 -0.000002853911 -2675.14146672857 -0.000000449019 -2675.14146675081 -0.000000022243 -2675.14146675485 -0.000000004038 -2675.14146675625 -0.000000001408 -2675.14146675535 0.000000000900 -2675.14146675560 -0.000000000247 -2675.14146675602 -0.000000000418 -2675.14146675557 0.000000000449 -2675.14146675686 -0.000000001291 -2675.14146675531 0.000000001552 -2675.14146675601 -0.000000000704 -2675.14146676 20 2.575207061774e+03 -1.915980712414e+04 7.426878083152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 5185326 IEndB= 5185326 NGot= 5502926848 MDV= 5499470335 LenX= 5499470335 LenY= 5497758163 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. PT31789.300S 2023-05-12T11:36:31.000 -19.15150 -10.34489 -10.34200 -10.29688 -10.27483 -10.26196 -10.25627 -10.25485 -10.24566 -10.24306 -10.23382 -10.22875 -10.22442 -10.22343 -10.22278 -10.22177 -10.21650 -10.21568 -10.21294 -10.21216 -10.21211 -10.21134 -10.20542 -10.20245 -10.19879 -10.19654 -10.19637 -10.19277 -10.19266 -10.19199 -10.19118 -10.19006 -10.18139 -10.18108 -10.18019 -10.17926 -10.17800 -10.17698 -9.48734 -7.25189 -7.24224 -7.24182 -6.59365 -4.75488 -4.75427 -4.75222 -4.16863 -2.35596 -2.33682 -2.33580 -1.15174 -1.14257 -1.06184 -1.05937 -0.97703 -0.91747 -0.89369 -0.87901 -0.86972 -0.86173 -0.84618 -0.82819 -0.79992 -0.79107 -0.78972 -0.78702 -0.77737 -0.76525 -0.76390 -0.75833 -0.74425 -0.71475 -0.71203 -0.70999 -0.70416 -0.70304 -0.68252 -0.67777 -0.66022 -0.64803 -0.64234 -0.62433 -0.62161 -0.62113 -0.61163 -0.59771 -0.59615 -0.58711 -0.57440 -0.57049 -0.55537 -0.54837 -0.54092 -0.53451 -0.52375 -0.51691 -0.51590 -0.51041 -0.50984 -0.50251 -0.49582 -0.49127 -0.48801 -0.48641 -0.48488 -0.48041 -0.47520 -0.47342 -0.47254 -0.46888 -0.46753 -0.46312 -0.46018 -0.45791 -0.45413 -0.45152 -0.44701 -0.44083 -0.43825 -0.43723 -0.43513 -0.43266 -0.42856 -0.42444 -0.42082 -0.41267 -0.41192 -0.41032 -0.40553 -0.40456 -0.40083 -0.39839 -0.39799 -0.39327 -0.39294 -0.39051 -0.38980 -0.38753 -0.38701 -0.38605 -0.38445 -0.38328 -0.37083 -0.36941 -0.36338 -0.36283 -0.35523 -0.35445 -0.35275 -0.34958 -0.34652 -0.34209 -0.34060 -0.33574 -0.33331 -0.33179 -0.32032 -0.31312 -0.31290 -0.31087 -0.31021 -0.29363 -0.28925 -0.27979 -0.27670 -0.27400 -0.27074 -0.26449 -0.25543 -0.09374 -0.05963 -0.05491 -0.05040 -0.04430 -0.04032 -0.03427 -0.03211 -0.02657 -0.02212 -0.01874 -0.01181 -0.00944 -0.00532 -0.00114 0.00140 0.00458 0.00613 0.00838 0.00966 0.01265 0.01625 0.01780 0.01928 0.02108 0.02479 0.02692 0.02867 0.02979 0.03237 0.03348 0.03660 0.03842 0.04107 0.04320 0.04568 0.04619 0.04795 0.04888 0.05479 0.05508 0.05564 0.05801 0.05961 0.06351 0.06404 0.06526 0.06701 0.06894 0.06983 0.07136 0.07349 0.07578 0.07757 0.07830 0.08114 0.08344 0.08474 0.08643 0.08865 0.09037 0.09304 0.09397 0.09587 0.09777 0.09835 0.09897 0.10102 0.10411 0.10529 0.10557 0.10660 0.10768 0.10840 0.11095 0.11391 0.11445 0.11745 0.11912 0.12067 0.12266 0.12536 0.12643 0.12742 0.12806 0.13039 0.13319 0.13401 0.13572 0.13666 0.13868 0.14108 0.14249 0.14313 0.14449 0.14639 0.14713 0.14819 0.15029 0.15156 0.15420 0.15567 0.15732 0.15953 0.16095 0.16168 0.16285 0.16302 0.16491 0.16696 0.16970 0.16997 0.17210 0.17381 0.17671 0.17736 0.17835 0.17966 0.18061 0.18283 0.18422 0.18512 0.18616 0.18769 0.18806 0.18879 0.19049 0.19299 0.19387 0.19441 0.19514 0.19679 0.19880 0.20085 0.20260 0.20531 0.20753 0.20831 0.20854 0.20914 0.21122 0.21234 0.21348 0.21577 0.21727 0.21964 0.22087 0.22154 0.22224 0.22365 0.22472 0.22574 0.22716 0.22810 0.22939 0.23193 0.23339 0.23498 0.23564 0.23801 0.23898 0.24037 0.24232 0.24323 0.24561 0.24649 0.24689 0.24826 0.25139 0.25248 0.25479 0.25638 0.25934 0.25988 0.26086 0.26150 0.26429 0.26536 0.26802 0.26908 0.26974 0.27135 0.27238 0.27354 0.27656 0.27725 0.27868 0.28101 0.28149 0.28412 0.28543 0.28633 0.28745 0.28825 0.28835 0.29162 0.29410 0.29680 0.29787 0.30009 0.30209 0.30406 0.30589 0.30700 0.30876 0.31002 0.31230 0.31421 0.31478 0.31719 0.31797 0.32080 0.32166 0.32525 0.32679 0.32749 0.32895 0.33085 0.33256 0.33394 0.33540 0.33650 0.33874 0.33895 0.34338 0.34542 0.34584 0.34894 0.35033 0.35335 0.35514 0.35765 0.35926 0.36260 0.36320 0.36577 0.36858 0.37053 0.37210 0.37407 0.37503 0.37724 0.37872 0.38161 0.38448 0.38526 0.38907 0.39259 0.39490 0.39889 0.40037 0.40250 0.40333 0.40926 0.41082 0.41175 0.41552 0.41789 0.42133 0.42678 0.43188 0.43356 0.43772 0.44001 0.44132 0.44903 0.45132 0.45517 0.45663 0.45873 0.46302 0.46628 0.47224 0.47686 0.47934 0.48585 0.48593 0.49211 0.49495 0.49725 0.50016 0.50309 0.50863 0.51239 0.51434 0.51964 0.52115 0.52580 0.52821 0.52926 0.53017 0.53245 0.53467 0.54003 0.54325 0.54417 0.54875 0.55112 0.55430 0.55481 0.55803 0.55865 0.56261 0.56466 0.56685 0.57089 0.57277 0.57493 0.58047 0.58184 0.58607 0.58735 0.58858 0.59163 0.59310 0.59366 0.60010 0.60357 0.60435 0.60991 0.61118 0.61299 0.61571 0.61816 0.62007 0.62568 0.62735 0.63315 0.63393 0.63544 0.63701 0.63934 0.64108 0.64448 0.64914 0.65012 0.65400 0.65464 0.65625 0.65975 0.66219 0.66434 0.66586 0.66812 0.67043 0.67409 0.67717 0.67810 0.68002 0.68118 0.68372 0.68701 0.68770 0.69012 0.69501 0.69753 0.69996 0.70216 0.70535 0.70850 0.70960 0.71039 0.71308 0.71758 0.71888 0.72219 0.72357 0.72502 0.72761 0.72938 0.73088 0.73136 0.73642 0.73824 0.74120 0.74228 0.74309 0.74713 0.74821 0.75057 0.75300 0.75445 0.75542 0.75982 0.76267 0.76563 0.76656 0.76808 0.77143 0.77191 0.77557 0.77834 0.77989 0.78277 0.78364 0.78732 0.79045 0.79213 0.79752 0.79940 0.80111 0.80353 0.80465 0.80982 0.81272 0.81586 0.81996 0.82123 0.82405 0.82704 0.82874 0.83470 0.83570 0.83732 0.84007 0.84265 0.84673 0.84754 0.85372 0.85589 0.85901 0.86310 0.86461 0.86636 0.86790 0.87534 0.87712 0.88056 0.88258 0.88786 0.88865 0.88939 0.89592 0.90043 0.90371 0.90595 0.91029 0.91172 0.91686 0.92758 0.93036 0.93187 0.93701 0.94184 0.94879 0.94961 0.95118 0.95408 0.96223 0.96619 0.96971 0.97394 0.97792 0.97965 0.98676 0.99158 0.99799 1.00071 1.00701 1.00735 1.01500 1.01752 1.02312 1.02847 1.02988 1.03157 1.03654 1.04301 1.04673 1.04743 1.05493 1.05690 1.06458 1.06538 1.07080 1.07188 1.07455 1.08120 1.08431 1.08629 1.09247 1.09878 1.10199 1.10703 1.11180 1.11308 1.11542 1.11859 1.12719 1.13406 1.13817 1.14543 1.14871 1.15178 1.15486 1.16424 1.16733 1.17456 1.17738 1.18317 1.18885 1.19215 1.19380 1.20294 1.20442 1.20996 1.21222 1.21718 1.23278 1.23672 1.24419 1.24745 1.24828 1.25464 1.25939 1.26992 1.27470 1.27914 1.28305 1.28847 1.29478 1.29798 1.30223 1.31382 1.31408 1.31981 1.32168 1.32315 1.33561 1.34660 1.35491 1.35727 1.36691 1.36993 1.37310 1.37945 1.38835 1.39155 1.39371 1.40556 1.40826 1.40869 1.41509 1.42150 1.42714 1.43231 1.43572 1.43816 1.44901 1.44914 1.46150 1.46522 1.46987 1.47272 1.48204 1.48729 1.49118 1.49278 1.49442 1.50032 1.50579 1.50796 1.50986 1.51114 1.51313 1.51835 1.51953 1.52033 1.52460 1.52895 1.53242 1.53498 1.53698 1.53770 1.54105 1.54548 1.54826 1.54901 1.55150 1.55417 1.55656 1.55961 1.56664 1.56995 1.57153 1.57332 1.57678 1.57898 1.58229 1.58708 1.58937 1.59110 1.59362 1.60175 1.60435 1.61002 1.61310 1.61520 1.62032 1.62241 1.62366 1.62828 1.63548 1.63747 1.64297 1.64704 1.65113 1.65436 1.65628 1.65745 1.66608 1.67045 1.67263 1.67611 1.67791 1.68247 1.68578 1.68671 1.68945 1.69064 1.69359 1.69598 1.70631 1.70986 1.71300 1.71587 1.71840 1.72137 1.72337 1.72865 1.73317 1.73426 1.73817 1.74185 1.74853 1.75040 1.75403 1.75632 1.76613 1.76747 1.76913 1.77481 1.78020 1.78248 1.78394 1.78586 1.78809 1.79283 1.79367 1.79734 1.80457 1.81050 1.81179 1.82359 1.82657 1.82996 1.83028 1.83793 1.84225 1.84907 1.85411 1.85934 1.86419 1.87051 1.87451 1.87617 1.87820 1.88024 1.88218 1.89169 1.89780 1.90231 1.90287 1.91134 1.91303 1.92382 1.92615 1.92942 1.93534 1.93647 1.94090 1.94288 1.94659 1.94865 1.95485 1.95887 1.96219 1.96632 1.96764 1.97168 1.97614 1.97818 1.98193 1.98645 1.99394 1.99496 1.99729 2.00275 2.00570 2.01180 2.01417 2.01443 2.02354 2.02819 2.03155 2.03949 2.04294 2.04771 2.05752 2.06116 2.06580 2.07113 2.07166 2.08104 2.08479 2.08745 2.09061 2.09662 2.10494 2.11104 2.11565 2.11660 2.12218 2.12400 2.13140 2.13188 2.13872 2.14514 2.15061 2.15868 2.16419 2.16975 2.17336 2.18234 2.18464 2.19640 2.19877 2.20994 2.21878 2.22261 2.23247 2.24069 2.24317 2.25105 2.25299 2.26560 2.27202 2.27465 2.28313 2.28843 2.29071 2.29515 2.30062 2.30810 2.31684 2.32484 2.32512 2.32821 2.33605 2.34079 2.34976 2.36466 2.37218 2.37410 2.38133 2.40164 2.41214 2.41933 2.42296 2.42429 2.42568 2.42960 2.43189 2.43619 2.44158 2.44615 2.44774 2.45607 2.45627 2.46124 2.46713 2.47365 2.47733 2.47900 2.49587 2.50688 2.50999 2.51736 2.51918 2.52385 2.52795 2.52902 2.53156 2.53639 2.53962 2.54440 2.54725 2.54948 2.55395 2.55500 2.56160 2.56695 2.56810 2.57196 2.57324 2.57731 2.58342 2.58814 2.59490 2.59838 2.60338 2.60635 2.61206 2.62309 2.62571 2.62911 2.63372 2.64120 2.65214 2.65496 2.66289 2.66884 2.67801 2.68659 2.69590 2.70466 2.70766 2.71137 2.71620 2.72457 2.72867 2.73997 2.74101 2.74606 2.75042 2.75222 2.75547 2.75882 2.76242 2.76483 2.76865 2.77184 2.77755 2.77900 2.78395 2.78945 2.79211 2.79441 2.79896 2.80345 2.80748 2.80904 2.81481 2.81948 2.82327 2.82719 2.83019 2.83218 2.83630 2.84261 2.84467 2.84742 2.85158 2.85816 2.86750 2.87263 2.87402 2.87670 2.87888 2.88349 2.89291 2.89436 2.89784 2.90398 2.91574 2.91765 2.91984 2.92521 2.92807 2.92968 2.93528 2.94214 2.95009 2.95864 2.96696 2.96935 2.97488 2.97950 2.99490 2.99954 3.00775 3.02224 3.02366 3.03104 3.03716 3.04202 3.04387 3.05401 3.06044 3.06631 3.07664 3.08418 3.08610 3.09350 3.09898 3.10957 3.12124 3.12426 3.14122 3.14416 3.15587 3.16181 3.17121 3.17830 3.18376 3.19014 3.19794 3.20923 3.21014 3.21499 3.21747 3.22443 3.22913 3.24049 3.24843 3.25462 3.27437 3.28040 3.30396 3.31864 3.34232 3.34400 3.34956 3.35733 3.36260 3.36648 3.38702 3.39510 3.40213 3.43178 3.43726 3.45856 3.46180 3.49706 3.52982 3.53641 3.55726 3.55936 3.56872 3.57407 3.59097 3.59492 3.62244 3.62827 3.63798 3.64224 3.66970 3.70504 3.70779 3.70963 3.74364 3.76143 3.76541 3.76846 3.77405 3.77639 3.77825 3.78244 3.78536 3.79140 3.79370 3.80295 3.81371 3.82546 3.83840 3.83901 3.84341 3.84472 3.85651 3.86449 3.87912 3.90022 3.96620 3.98601 3.99176 4.01705 4.02550 4.03844 4.05284 4.06905 4.08767 4.12267 4.12534 4.13789 4.14763 4.15623 4.16944 4.17472 4.18598 4.21229 4.21945 4.23304 4.24544 4.26426 4.27569 4.36843 4.37436 4.38347 4.49248 4.82195 4.83183 4.83614 5.02680 5.08514 5.12229 5.14918 5.21814 5.25485 5.39552 5.41770 5.61341 5.62930 5.85551 5.89612 7.36549 9.77293 14.22529 14.24170 14.28203 23.58603 23.59975 23.67997 23.74298 23.75319 23.77168 23.77618 23.82034 23.84616 23.88492 23.90143 23.90762 23.91004 23.92386 23.92811 23.92940 23.94583 23.95007 23.96222 23.96585 23.97205 23.97582 23.98684 23.98860 24.00114 24.00565 24.01009 24.03371 24.03853 24.04513 24.06191 24.06932 24.08104 24.10941 24.14373 24.16152 24.18080 25.86653 26.13059 26.65000 43.87769 43.99487 44.15874 49.89096 49.91994 49.99994 50.02748 88.22141 163.57048 215.76599 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 C C C H H C H C C H H C O O C H H H C H H H H C C O O H C C C C H C H C H H Cl Au P C C C C C C C C C C C C H C C H H H H H H H H H H H H H H H H H H C H H C C H C H C H C H H H -1.027826 0.419425 -0.806182 0.233697 0.210154 0.072572 0.233444 -0.438668 -0.510461 0.230867 0.249478 -0.127070 0.125807 0.047464 -0.159565 0.185966 0.185085 0.185561 -0.182158 0.179259 0.179407 0.179296 0.167057 -0.525285 0.322504 -0.242311 -0.126602 0.232144 0.366667 -0.536764 -0.380741 -0.630904 0.168933 -0.564085 0.148748 0.729939 0.170700 0.166346 0.418820 1.139071 0.411301 0.807352 -0.183218 0.005583 -0.360414 0.479266 -0.465429 -0.644177 -0.501769 -0.619503 -0.666469 -0.301820 -0.383449 0.150323 -0.485064 1.464977 0.180232 0.168617 0.168832 0.170622 0.174178 0.170921 0.167546 0.173252 0.169742 0.176069 0.162744 0.166905 0.169050 0.173359 0.185482 0.171109 0.160174 0.178791 -0.341047 0.148051 0.141829 -0.623219 -0.693536 0.154657 -0.507631 0.142543 -0.084443 0.144049 -0.435647 0.149749 0.164890 0.154845 1.00000 -4.6269 1.6886 1.2843 5.0901 -272.4960 -213.9947 -265.4446 -12.7702 -26.1527 9.8101 -21.8509 36.6504 -14.7995 -12.7702 -26.1527 9.8101 -268.3880 -1003.0302 -263.7675 -196.9733 -302.4757 -87.8553 -49.8179 -321.7695 -21.1794 4.6346 -15565.8545 -18859.6180 -4028.6691 492.9083 31.8110 811.3015 -178.3293 166.9260 -1099.0172 -5925.7447 -2962.7796 -4147.6410 -417.0212 -117.4284 153.6923 GINC-KIMIK6013 EGARCIA 2023-05-12T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-2675.1414668 RMSD=2.203e-09 Dipole=-2.0578083,-1.4031263,-0.1910403 Quadrupole=-16.2456143,27.2487125,-11.0030982,-9.4943194,-19.4439038,7.2936065 PG=C01[X(C37H44Au1Cl1O4P1)] 0 0.789462 0.359768 -1.215103 0 0.287268 -0.982531 -1.414627 0 0.749947 -3.282815 -0.815611 0 1.350812 -3.735946 -0.024638 0 0.711241 -3.983882 -1.655284 0 1.322906 -1.969337 -1.295737 0 2.20577 -1.960938 -1.927765 0 1.536168 -0.68983 -0.209871 0 -1.016802 -1.54741 -0.947211 0 -1.622278 -1.702675 -1.852862 0 -1.575079 -0.869732 -0.298396 0 -0.685666 -2.927912 -0.310959 0 -1.97466 -2.662402 1.64852 0 -1.459247 -5.136398 -0.079143 0 -2.151365 -2.506899 3.077014 0 -1.626766 -1.613286 3.423061 0 -3.225481 -2.408707 3.225025 0 -1.765354 -3.385836 3.597779 0 -2.321438 -6.252592 -0.402023 0 -3.360868 -5.995917 -0.185037 0 -2.218812 -6.511947 -1.458168 0 -1.983827 -7.070638 0.23237 0 1.570517 0.639446 -1.924031 0 -0.717034 -2.80449 1.22177 0 -1.690755 -4.001038 -0.746024 0 -2.541846 -3.854157 -1.596257 0 0.261687 -2.788249 1.940979 0 1.010823 -0.857631 0.722881 0 3.011139 -0.466333 0.032265 0 3.483846 -0.804751 1.307659 0 3.905623 0.024155 -0.923763 0 4.82934 -0.637309 1.633419 0 2.800681 -1.207558 2.049651 0 5.253602 0.19305 -0.610182 0 3.572288 0.277491 -1.925224 0 5.702784 -0.136775 0.668779 0 5.191685 -0.895467 2.622268 0 5.944806 0.577207 -1.351861 0 7.40153 0.078894 1.068181 0 -0.371636 1.877089 -0.388615 0 -1.855303 3.386669 0.674653 0 -1.17126 5.035418 1.156134 0 -3.286883 3.75198 -0.531417 0 -2.419707 2.533422 2.299165 0 -1.97314 5.901054 1.926458 0 0.134009 5.45988 0.809671 0 -4.303375 4.807185 -0.056084 0 -4.017957 2.429977 -0.839454 0 -2.617219 4.278014 -1.820807 0 -2.534382 1.011096 2.04383 0 -1.284315 2.760978 3.320472 0 -3.757922 3.019195 2.887576 0 -1.519318 7.147848 2.347671 0 -2.973385 5.601825 2.206465 0 0.575146 6.722409 1.242537 0 1.119845 4.667276 0.011408 0 -3.843229 5.792135 0.057996 0 -5.087236 4.898836 -0.818076 0 -4.791374 4.538677 0.883104 0 -4.726945 2.599887 -1.658894 0 -3.324977 1.641369 -1.153682 0 -4.591256 2.068405 0.01917 0 -2.055499 5.19955 -1.63377 0 -1.936467 3.541777 -2.260888 0 -3.396431 4.506002 -2.558541 0 -3.225076 0.764081 1.233774 0 -1.560879 0.569663 1.807961 0 -2.907427 0.532162 2.957189 0 -1.479753 2.149612 4.209893 0 -0.311759 2.459208 2.912818 0 -1.215411 3.805878 3.634963 0 -3.938306 2.481294 3.826631 0 -3.761538 4.084189 3.127665 0 -4.60212 2.806545 2.225588 0 -0.233715 7.563339 2.002148 0 -2.167815 7.785361 2.941073 0 1.578042 7.038607 0.970809 0 1.144617 4.755872 -1.387884 0 2.107261 3.911831 0.663867 0 0.138136 8.532631 2.321244 0 2.130501 4.091181 -2.121844 0 0.393237 5.350058 -1.899024 0 3.091744 3.246888 -0.070172 0 2.099342 3.850225 1.748629 0 3.106254 3.338272 -1.464353 0 2.140598 4.17193 -3.205385 0 3.846336 2.659191 0.443821 0 3.878372 2.829269 -2.033634