Gaussian 09 5-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) 492.17571099999986 1 1 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.1924,-2.8489,.3308;.9401,-2.3653,-.1072;-.0423,-3.281,-.5225;1.446,-5.1264,-.0642;-1.0045,-2.9064,-.8609;1.647,-6.1936,-.0438;.6822,-.9207,-.0993;1.5208,.0845,-.1097;3.2435,-1.8607,.7685;2.9853,-1.4592,1.7566;4.2113,-2.3653,.8712;3.3774,-.7284,-.2367;3.284,-1.0358,-1.2792;4.1516,.4,-.0189;4.5964,.8494,1.3325;4.1571,1.8333,1.5473;5.6848,.9924,1.3293;4.333,.1632,2.1375;4.546,1.2764,-1.1623;5.6413,1.2694,-1.2539;4.2541,2.3165,-.9715;4.1137,.9511,-2.1109;-3.475,.693,.0978;-3.86,1.5609,1.6686;-4.8892,1.9343,1.652;-3.1703,2.3998,1.7985;-3.7362,.8698,2.507;-3.8545,1.9163,-1.2167;-4.8811,2.2816,-1.1099;-3.7343,1.4463,-2.1968;-3.1582,2.7563,-1.1418;-4.7745,-.5926,-.0628;-4.6594,-1.3283,.738;-4.667,-1.1004,-1.0255;-5.7682,-.1372,.0003;-1.3005,-.1357,-.0097;.2092,-4.6514,-.5088;-.5576,-5.3456,-.8398;2.429,-4.2251,.3505;3.3931,-4.5938,.6918;1.4843,1.5409,-.0563;1.4286,2.294,-1.2426;1.4611,2.2023,1.1857;1.3398,3.6848,-1.185;1.4456,1.7813,-2.1993;1.3758,3.5937,1.2359;1.4948,1.6169,2.0994;1.3155,4.3361,.0523;1.2899,4.2594,-2.1051;1.352,4.0972,2.1978;1.2491,5.4193,.0941;/R:/0/N:15,19,24,28,32,48,44,46,4,37,42,43,39,3,12,9,8,14,41,1,2,7,36,23/E:(1,2)(3,4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27546.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 12 12 12 12 1 1 12 12 12 1 1 12 1 12 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 12 12 12 12 1 12 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 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 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 1 1 0 0 0 1 1 0 1 0 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 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 0.0000000 0.0000000 0.0000000 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 15 19 24 28 32 37 39 41 42 43 44 46 48 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 45 47 49 50 51 23 6-311+G(d,p) 36 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 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 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 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 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 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 1 No pseudopotential on this center. 46 6 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 1 No pseudopotential on this center. 51 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 51 51 51 1.00e+00 60 F Grimme-D3 -0.0599074625 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 0 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.1924,-2.8489,.3308;.9401,-2.3653,-.1072;-.0423,-3.281,-.5225;1.446,-5.1264,-.0642;-1.0045,-2.9064,-.8609;1.647,-6.1936,-.0438;.6822,-.9207,-.0993;1.5208,.0845,-.1097;3.2435,-1.8607,.7685;2.9853,-1.4592,1.7565;4.2113,-2.3653,.8712;3.3774,-.7284,-.2367;3.284,-1.0358,-1.2791;4.1516,.4,-.0189;4.5964,.8494,1.3325;4.1571,1.8333,1.5473;5.6848,.9924,1.3293;4.333,.1632,2.1375;4.546,1.2764,-1.1623;5.6413,1.2694,-1.2539;4.2541,2.3165,-.9715;4.1137,.9511,-2.1109;-3.475,.693,.0978;-3.86,1.5609,1.6686;-4.8892,1.9343,1.652;-3.1703,2.3998,1.7985;-3.7362,.8698,2.507;-3.8545,1.9163,-1.2167;-4.8811,2.2816,-1.1099;-3.7343,1.4463,-2.1968;-3.1582,2.7563,-1.1418;-4.7745,-.5926,-.0628;-4.6594,-1.3283,.738;-4.667,-1.1004,-1.0255;-5.7681,-.1372,.0003;-1.3005,-.1357,-.0097;.2092,-4.6514,-.5088;-.5576,-5.3456,-.8398;2.429,-4.2251,.3505;3.3931,-4.5938,.6918;1.4842,1.5409,-.0563;1.4286,2.2939,-1.2426;1.4611,2.2023,1.1857;1.3398,3.6847,-1.185;1.4456,1.7813,-2.1993;1.3758,3.5937,1.2359;1.4948,1.6169,2.0994;1.3155,4.3361,.0523;1.2899,4.2594,-2.1051;1.352,4.0972,2.1978;1.2491,5.4193,.0941;/R:/0/N:15,19,24,28,32,48,44,46,4,37,42,43,39,3,12,9,8,14,41,1,2,7,36,23/E:(1,2)(3,4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 0.2126000 0.1533201 0.0973092 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= 728 728 728 728 728 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1329.21007017564 -1330.00867393650 -0.798603760863 -1330.50978222924 -0.501108292733 -1328.97092440523 1.538857824009 -1331.73615503582 -2.765230630592 -1331.83696548225 -0.100810446429 -1331.87366238801 -0.036696905757 -1331.87934411163 -0.005681723622 -1331.88003307829 -0.000688966666 -1331.88004181527 -0.000008736978 -1331.88004629646 -0.000004481183 -1331.88004650728 -0.000000210822 -1331.88004657846 -0.000000071183 -1331.88004658555 -0.000000007086 -1331.88004658692 -0.000000001375 -1331.88004658703 -0.000000000113 -1331.88004658699 0.000000000048 -1331.88004658710 -0.000000000114 -1331.88004658707 0.000000000034 -1331.88004659 19 1.236817017347e+03 -7.788517391052e+03 2.852664150486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1671772 IEndB= 1671772 NGot= 5502926848 MDV= 5501817099 LenX= 5501817099 LenY= 5501271717 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. PT8123.500S Tue Sep 5 15:45:45 2023 -10.21127 -10.21078 -10.20740 -10.20548 -10.20504 -10.20466 -10.20207 -10.20105 -10.20074 -10.19830 -10.19708 -10.19599 -10.19595 -10.19591 -10.19499 -10.19430 -10.19307 -10.19178 -6.60436 -4.76530 -4.76530 -4.76330 -4.17664 -2.36518 -2.34437 -2.34385 -0.90017 -0.88736 -0.86772 -0.82688 -0.80512 -0.80332 -0.78453 -0.77546 -0.74911 -0.74295 -0.73319 -0.72388 -0.72374 -0.68025 -0.65683 -0.63399 -0.62074 -0.61070 -0.58180 -0.56862 -0.56190 -0.53798 -0.51356 -0.50563 -0.50138 -0.48453 -0.48133 -0.48013 -0.47647 -0.46847 -0.45920 -0.45904 -0.45876 -0.44917 -0.44860 -0.43831 -0.43245 -0.43230 -0.42969 -0.42675 -0.42030 -0.41768 -0.40924 -0.40778 -0.39946 -0.39313 -0.38440 -0.38400 -0.37785 -0.37709 -0.37464 -0.37118 -0.36272 -0.35387 -0.34961 -0.33061 -0.31870 -0.31819 -0.30792 -0.29030 -0.28347 -0.27561 -0.27036 -0.26479 -0.25150 -0.12111 -0.06316 -0.05508 -0.04441 -0.03536 -0.02600 -0.02195 -0.01921 -0.00919 0.00209 0.00477 0.00790 0.01008 0.01375 0.01901 0.02106 0.02587 0.02823 0.03115 0.03220 0.03430 0.03586 0.03735 0.03858 0.04217 0.04417 0.05049 0.05186 0.05523 0.05952 0.06045 0.06166 0.06608 0.06938 0.07159 0.07459 0.07580 0.08111 0.08424 0.08601 0.08768 0.09209 0.09627 0.09689 0.09729 0.09906 0.09985 0.10228 0.10296 0.11064 0.11272 0.11509 0.11836 0.12015 0.12198 0.12571 0.12621 0.12919 0.13034 0.13205 0.13280 0.13544 0.13980 0.14244 0.14702 0.14962 0.15139 0.15264 0.15426 0.15581 0.15921 0.16059 0.16413 0.16738 0.16976 0.17160 0.17371 0.17652 0.17833 0.17971 0.18160 0.18305 0.18553 0.18841 0.18986 0.19087 0.19484 0.19524 0.19883 0.20106 0.20315 0.20448 0.20641 0.21283 0.21367 0.21590 0.21747 0.21949 0.22086 0.22266 0.22509 0.22591 0.22818 0.22976 0.23185 0.23477 0.24043 0.24505 0.24879 0.24967 0.25111 0.25340 0.25858 0.26044 0.26190 0.26721 0.26998 0.27275 0.27627 0.27940 0.28069 0.28343 0.28614 0.28733 0.29175 0.29540 0.29731 0.29807 0.30176 0.30473 0.30549 0.30693 0.30953 0.31372 0.31577 0.32121 0.32245 0.32623 0.32880 0.33094 0.33499 0.33935 0.34169 0.34378 0.35414 0.35740 0.36129 0.36381 0.36922 0.37591 0.37868 0.38735 0.39336 0.40099 0.40697 0.41305 0.42248 0.43964 0.44259 0.44802 0.45622 0.46478 0.47963 0.48732 0.49587 0.49936 0.50503 0.50983 0.51464 0.51948 0.52095 0.52375 0.52664 0.52998 0.53283 0.53566 0.54116 0.54311 0.54624 0.55008 0.55414 0.56446 0.56654 0.56865 0.56965 0.57858 0.58182 0.58756 0.59128 0.59558 0.60012 0.60516 0.61142 0.61767 0.61988 0.62353 0.63069 0.63294 0.63484 0.63953 0.64018 0.64196 0.65134 0.65559 0.66043 0.66264 0.66617 0.66756 0.67379 0.67980 0.68124 0.68796 0.68946 0.69134 0.69683 0.69871 0.70078 0.70234 0.70787 0.71208 0.71571 0.71918 0.72182 0.72329 0.72674 0.73073 0.73508 0.73890 0.74406 0.74709 0.74858 0.75490 0.75825 0.76219 0.76421 0.76781 0.77291 0.77815 0.78434 0.78996 0.79428 0.79644 0.80064 0.80646 0.81190 0.81410 0.82160 0.82517 0.83799 0.83933 0.84172 0.84769 0.85013 0.85556 0.87336 0.87880 0.88228 0.88370 0.89254 0.90900 0.91171 0.91911 0.92737 0.93076 0.93758 0.94627 0.95557 0.95847 0.96266 0.97167 0.97997 0.98588 0.99321 0.99498 0.99708 1.01367 1.01866 1.02714 1.03119 1.03462 1.04114 1.04939 1.05069 1.06533 1.06774 1.07998 1.08243 1.08724 1.09604 1.10335 1.10372 1.11776 1.12708 1.13742 1.14575 1.15230 1.17031 1.18073 1.18849 1.21629 1.22138 1.23444 1.23723 1.25656 1.26574 1.28174 1.30538 1.31487 1.32592 1.33163 1.35126 1.37546 1.38969 1.39634 1.41142 1.41581 1.42299 1.42506 1.42951 1.43826 1.44734 1.45837 1.46198 1.47109 1.47805 1.48319 1.49368 1.50668 1.50692 1.51251 1.51904 1.52888 1.53404 1.53904 1.54850 1.55319 1.55684 1.55899 1.55953 1.56146 1.56289 1.56912 1.57173 1.57637 1.57821 1.58312 1.59078 1.59363 1.60484 1.61005 1.61493 1.61847 1.62752 1.63155 1.63670 1.64915 1.65382 1.65557 1.66294 1.67134 1.68273 1.68690 1.69268 1.69835 1.70555 1.71335 1.71764 1.71879 1.72681 1.73494 1.74092 1.74267 1.75039 1.75456 1.75867 1.77301 1.78068 1.78279 1.79858 1.80274 1.80374 1.81518 1.81870 1.82116 1.83216 1.85159 1.85632 1.87375 1.87962 1.88362 1.89148 1.90012 1.90659 1.91441 1.91727 1.92134 1.93109 1.93619 1.93828 1.94809 1.95141 1.95305 1.95968 1.97334 1.97429 1.98153 1.99289 1.99774 2.00797 2.01141 2.01375 2.02066 2.02336 2.03119 2.04213 2.04874 2.06135 2.06702 2.08239 2.11887 2.12842 2.12893 2.13778 2.14158 2.15814 2.15878 2.16526 2.18360 2.18448 2.19346 2.22037 2.22102 2.22709 2.23160 2.24607 2.28557 2.29581 2.31153 2.31685 2.32920 2.34354 2.35673 2.37293 2.39477 2.40032 2.40309 2.40515 2.41893 2.42224 2.43585 2.43623 2.43754 2.44414 2.45232 2.45977 2.47479 2.47737 2.49210 2.49319 2.50121 2.50163 2.51185 2.51335 2.52057 2.52751 2.52987 2.54433 2.55955 2.56795 2.57256 2.58491 2.59049 2.59731 2.61380 2.61922 2.63011 2.65041 2.65298 2.65586 2.66308 2.67061 2.67416 2.68210 2.68279 2.69649 2.70194 2.71310 2.71899 2.74028 2.74101 2.76076 2.76305 2.77375 2.78241 2.78548 2.79009 2.79219 2.80573 2.81252 2.81425 2.82461 2.83470 2.83815 2.84065 2.85028 2.85732 2.86485 2.87580 2.88403 2.89560 2.90445 2.91648 2.92652 2.92989 2.93835 2.94341 2.95497 2.95845 2.97906 2.99028 3.01282 3.02531 3.04761 3.07031 3.08860 3.10090 3.11555 3.11927 3.14426 3.16521 3.17256 3.20807 3.21165 3.23680 3.27425 3.28207 3.28859 3.32506 3.35610 3.36184 3.38381 3.38612 3.42605 3.46415 3.49093 3.49677 3.52697 3.55226 3.57778 3.60447 3.63049 3.68333 3.69426 3.71645 3.72038 3.72848 3.74298 3.74368 3.74639 3.76154 3.79480 3.80185 3.82384 3.83078 3.86831 3.97226 4.00574 4.02110 4.03536 4.05015 4.12031 4.13881 4.16846 4.20138 4.25429 4.28505 4.41446 4.51931 4.81882 4.83430 7.18929 13.99680 14.01066 14.08916 23.52616 23.64897 23.72379 23.74966 23.89519 23.90606 23.91232 23.91576 23.91896 23.93805 23.94480 23.94916 23.96727 23.98027 24.03057 24.03672 24.06619 24.07264 24.10559 24.15646 24.16270 24.32961 43.75493 43.86272 44.02604 88.06448 163.36824 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 C C C C H H C C C H H C H C 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 C C C C H C H C H H H 0.417921 0.716906 -0.220351 -0.375156 0.148535 0.150584 -0.293801 0.327824 -0.849567 0.190834 0.179262 -0.180334 0.179225 0.611065 -0.771116 0.208998 0.189358 0.170738 -0.648186 0.192212 0.205393 0.172437 0.505200 -0.692326 0.190847 0.209138 0.212062 -0.701566 0.190982 0.212193 0.208873 -0.685977 0.210501 0.210101 0.191384 0.477086 -0.372073 0.147067 -0.080146 0.135594 1.111671 -0.398295 -0.750090 -0.479148 0.153607 -0.482345 0.155079 -0.065589 0.153993 0.155262 0.154134 1.00000 1.2084 4.2578 0.5883 4.4649 -82.4408 -136.8290 -157.7422 -2.2196 2.6300 0.1803 43.2299 -11.1584 -32.0715 -2.2196 2.6300 0.1803 -176.3298 16.1436 -9.0669 -42.4182 39.0531 11.3439 -59.9662 34.6872 -6.5202 -13.1111 -6002.6388 -5276.0265 -861.6482 181.7326 -10.5806 222.2663 6.4918 -37.7474 -25.5432 -2135.3409 -1337.7347 -1164.1416 -34.9941 33.1682 124.5158 GINC-KIMIK6007 EGARCIA 2023-09-05T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1331.8800466 RMSD=2.496e-09 Dipole=-0.35417,1.6695497,0.1770779 Quadrupole=32.140368,-8.2959632,-23.8444047,-1.6502375,1.955365,0.1340204 PG=C01 [X(C22H27Au1P1)] 0 2.192412 -2.848929 0.330777 0 0.940134 -2.365258 -0.10717 0 -0.042251 -3.281011 -0.52246 0 1.445989 -5.126381 -0.064223 0 -1.004515 -2.906388 -0.860905 0 1.647011 -6.193643 -0.043813 0 0.682159 -0.920694 -0.09934 0 1.520785 0.084479 -0.109715 0 3.243544 -1.860727 0.768485 0 2.985267 -1.459192 1.756547 0 4.211263 -2.365287 0.871165 0 3.377435 -0.72835 -0.236728 0 3.284028 -1.035803 -1.279145 0 4.151618 0.400011 -0.018926 0 4.596423 0.849359 1.332494 0 4.15711 1.833269 1.547253 0 5.684788 0.99238 1.329287 0 4.33303 0.163235 2.13748 0 4.546031 1.27639 -1.162275 0 5.641263 1.26938 -1.253877 0 4.254068 2.316457 -0.971543 0 4.113747 0.951064 -2.11092 0 -3.474992 0.693007 0.097761 0 -3.859978 1.560905 1.668591 0 -4.889218 1.934311 1.651982 0 -3.170291 2.399762 1.798504 0 -3.736161 0.869791 2.507028 0 -3.854468 1.916279 -1.216717 0 -4.881107 2.281597 -1.109911 0 -3.734341 1.446315 -2.196792 0 -3.158193 2.756281 -1.141814 0 -4.774455 -0.592554 -0.062812 0 -4.659416 -1.328274 0.738031 0 -4.667035 -1.100402 -1.025483 0 -5.768146 -0.137219 0.000282 0 -1.30052 -0.135684 -0.0097 0 0.209244 -4.65137 -0.508766 0 -0.557615 -5.345597 -0.839788 0 2.428972 -4.225059 0.350457 0 3.393104 -4.593797 0.691812 0 1.484245 1.540916 -0.056254 0 1.428606 2.293948 -1.242581 0 1.461136 2.202274 1.185656 0 1.339777 3.684745 -1.185007 0 1.44563 1.781295 -2.199339 0 1.375808 3.593681 1.235891 0 1.494801 1.616922 2.099373 0 1.315549 4.336096 0.052259 0 1.289905 4.259385 -2.105096 0 1.35201 4.097247 2.197755 0 1.249068 5.419279 0.094135