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:15,19,48,44,46,7,37,42,43,39,5,12,1,9,2,14,41,4,3;25,29,33,24;23/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:51nC2C3C3C3C3HC3HCHHC3HC3CHHHCHHHAuP4CHHHCHHHCHHHC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;s2;s23;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;s5s7;s37;s4s7;s39;s1;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:-1.3569,-.5453,-.236;-.8112,.6204,-.1124;-1.3721,1.9747,-.0959;-2.5745,2.2577,-.7815;-.7157,3.0034,.6025;.2078,2.7757,1.1277;-2.425,4.5752,-.0474;-2.8385,5.5795,-.0369;-3.2907,1.1796,-1.5648;-2.7348,.992,-2.4932;-4.2768,1.5482,-1.8756;-3.4685,-.1583,-.8778;-3.4973,-1.0032,-1.5617;-3.8734,-.4079,.4087;-4.1978,-1.8114,.8349;-3.6414,-2.0808,1.7418;-3.9824,-2.5508,.0604;-5.2644,-1.8728,1.0894;-4.0426,.6349,1.479;-4.944,.418,2.0634;-4.1082,1.6502,1.0897;-3.1962,.5922,2.1773;1.2986,.2759,-.0399;3.6045,-.0254,.0484;4.5128,1.4568,.6347;4.3091,2.2959,-.0364;5.5895,1.2595,.655;4.171,1.7187,1.6401;4.3637,-.4415,-1.5694;3.9234,-1.3676,-1.9495;5.4451,-.5708,-1.4555;4.1656,.3623,-2.2838;4.1196,-1.3816,1.1728;3.7823,-1.1595,2.1891;5.2092,-1.4888,1.1646;3.6587,-2.3178,.8456;-1.2417,4.2926,.6389;-.7278,5.072,1.1937;-3.0789,3.5616,-.7504;-4.0012,3.783,-1.2816;-1.2062,-1.9763,-.1987;-1.3358,-2.7585,-1.3628;-.9065,-2.6012,1.0296;-1.1629,-4.1382,-1.2971;-1.563,-2.2768,-2.3086;-.726,-3.9816,1.0844;-.8089,-1.9916,1.9223;-.8583,-4.751,-.0756;-1.2607,-4.7372,-2.1973;-.4898,-4.4572,2.0314;-.7249,-5.8278,-.0295;/R:/0/N:15,19,25,29,33,48,44,46,7,37,42,43,39,5,12,9,1,14,41,4,3,2,23,24/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-335783.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 12 1 12 1 12 1 1 12 1 12 12 1 1 1 12 1 1 1 197 31 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 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 196.9666000 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 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 0 1 0 1 0 1 1 0 1 0 0 1 1 1 0 1 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 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 5 7 9 12 14 15 19 25 29 33 37 39 41 42 43 44 46 48 6 8 10 11 13 16 17 18 20 21 22 26 27 28 30 31 32 34 35 36 38 40 45 47 49 50 51 24 6-311+G(d,p) 23 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 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 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 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 24 15 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 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 -0.0612948581 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:15,19,48,44,46,7,37,42,43,39,5,12,1,9,2,14,41,4,3;25,29,33,24;23/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:51nC2C3C3C3C3HC3HCHHC3HC3CHHHCHHHAuP4CHHHCHHHCHHHC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;s2;s23;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;s5s7;s37;s4s7;s39;s1;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:-1.3569,-.5453,-.236;-.8112,.6204,-.1124;-1.3721,1.9747,-.0959;-2.5745,2.2577,-.7815;-.7157,3.0034,.6025;.2078,2.7757,1.1277;-2.425,4.5752,-.0474;-2.8385,5.5795,-.0369;-3.2907,1.1796,-1.5648;-2.7348,.992,-2.4932;-4.2768,1.5482,-1.8756;-3.4685,-.1583,-.8778;-3.4973,-1.0032,-1.5617;-3.8734,-.4079,.4087;-4.1978,-1.8114,.8349;-3.6414,-2.0808,1.7418;-3.9824,-2.5508,.0604;-5.2644,-1.8728,1.0894;-4.0426,.6349,1.479;-4.944,.418,2.0634;-4.1082,1.6502,1.0897;-3.1962,.5922,2.1773;1.2985,.2759,-.0399;3.6045,-.0254,.0484;4.5128,1.4568,.6346;4.3091,2.2959,-.0364;5.5895,1.2595,.655;4.171,1.7187,1.6401;4.3637,-.4415,-1.5694;3.9234,-1.3676,-1.9495;5.4451,-.5708,-1.4555;4.1656,.3623,-2.2838;4.1196,-1.3816,1.1728;3.7823,-1.1595,2.1891;5.2092,-1.4888,1.1646;3.6587,-2.3178,.8456;-1.2417,4.2926,.6389;-.7278,5.072,1.1937;-3.0789,3.5616,-.7504;-4.0012,3.783,-1.2816;-1.2062,-1.9763,-.1987;-1.3358,-2.7585,-1.3628;-.9065,-2.6012,1.0296;-1.1629,-4.1382,-1.2971;-1.563,-2.2768,-2.3086;-.726,-3.9816,1.0844;-.8089,-1.9916,1.9223;-.8584,-4.751,-.0757;-1.2607,-4.7372,-2.1973;-.4898,-4.4572,2.0314;-.7249,-5.8278,-.0295;/R:/0/N:15,19,25,29,33,48,44,46,7,37,42,43,39,5,12,9,1,14,41,4,3,2,23,24/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 0.2155554 0.1504046 0.0986259 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 -1329.48424411816 -1330.27302807114 -0.788783952974 -1331.48664846856 -1.213620397424 -1331.76223422780 -0.275585759244 -1331.86480379353 -0.102569565724 -1331.88421924736 -0.019415453829 -1331.88582989707 -0.001610649715 -1331.88608916908 -0.000259272012 -1331.88610614617 -0.000016977089 -1331.88610800823 -0.000001862055 -1331.88610823678 -0.000000228557 -1331.88610825899 -0.000000022201 -1331.88610826380 -0.000000004810 -1331.88610826408 -0.000000000280 -1331.88610826416 -0.000000000089 -1331.88610826432 -0.000000000151 -1331.88610826429 0.000000000021 -1331.88610826 17 1.236830590688e+03 -7.792537240942e+03 2.854512554026e+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. PT6482.300S Tue Sep 5 16:41:22 2023 -10.21598 -10.21502 -10.21100 -10.21031 -10.21009 -10.20725 -10.20428 -10.20395 -10.20314 -10.19758 -10.19740 -10.19734 -10.19733 -10.19557 -10.19366 -10.19319 -10.18749 -10.18613 -6.60701 -4.76792 -4.76791 -4.76602 -4.18060 -2.36949 -2.34836 -2.34767 -0.90034 -0.89014 -0.85649 -0.82782 -0.80512 -0.80270 -0.78904 -0.77970 -0.75005 -0.74496 -0.72547 -0.72517 -0.71966 -0.67670 -0.66188 -0.63803 -0.62470 -0.61655 -0.58359 -0.57397 -0.55261 -0.53417 -0.51423 -0.50277 -0.49801 -0.48757 -0.48239 -0.47855 -0.47090 -0.46528 -0.46068 -0.46050 -0.45686 -0.45315 -0.45114 -0.43531 -0.43402 -0.43352 -0.43018 -0.42584 -0.41907 -0.41568 -0.40544 -0.40242 -0.39940 -0.39095 -0.38754 -0.38134 -0.37958 -0.37869 -0.37457 -0.36831 -0.36026 -0.35459 -0.34948 -0.33457 -0.32226 -0.32173 -0.31153 -0.29408 -0.28847 -0.27979 -0.27447 -0.26038 -0.25307 -0.11048 -0.07211 -0.04647 -0.03824 -0.03464 -0.02907 -0.02324 -0.02028 -0.01099 -0.00253 0.00203 0.00624 0.00736 0.01420 0.01973 0.02131 0.02570 0.02767 0.02869 0.03162 0.03389 0.03448 0.03697 0.03912 0.04114 0.04478 0.05101 0.05193 0.05636 0.05739 0.05956 0.06320 0.06576 0.06998 0.07148 0.07490 0.07987 0.08038 0.08307 0.08561 0.08589 0.09188 0.09274 0.09577 0.09592 0.09769 0.09936 0.10265 0.10549 0.10851 0.11216 0.11599 0.11666 0.12117 0.12298 0.12466 0.12762 0.12929 0.13017 0.13180 0.13389 0.13519 0.14025 0.14318 0.14665 0.14781 0.14907 0.14997 0.15486 0.15553 0.16007 0.16090 0.16222 0.16531 0.16715 0.16921 0.17107 0.17453 0.17674 0.18106 0.18148 0.18575 0.18889 0.19098 0.19367 0.19448 0.19725 0.19792 0.20067 0.20458 0.20528 0.20606 0.20790 0.21081 0.21255 0.21495 0.21590 0.21821 0.22105 0.22310 0.22674 0.22772 0.22851 0.23081 0.23380 0.23609 0.23616 0.24050 0.24153 0.24679 0.24873 0.25333 0.25688 0.25888 0.26207 0.26638 0.26812 0.27157 0.27386 0.27551 0.27955 0.28149 0.28427 0.28818 0.29070 0.29227 0.29508 0.29714 0.29823 0.29945 0.30653 0.31230 0.31338 0.31395 0.31772 0.32031 0.32410 0.32635 0.33175 0.33227 0.33502 0.33684 0.34223 0.34722 0.35137 0.35277 0.35659 0.36036 0.36636 0.37238 0.37691 0.38695 0.39348 0.40228 0.40791 0.41172 0.42444 0.42955 0.43771 0.43973 0.46465 0.46778 0.47489 0.47732 0.48878 0.50015 0.50258 0.50637 0.51034 0.51384 0.51758 0.52357 0.52777 0.53213 0.53508 0.53643 0.53894 0.54158 0.54560 0.54904 0.55520 0.55739 0.56217 0.56391 0.56771 0.57637 0.58537 0.58870 0.59514 0.59698 0.60727 0.61006 0.61271 0.61873 0.61991 0.62313 0.62668 0.63104 0.63558 0.63736 0.64239 0.64747 0.65001 0.65309 0.65853 0.66326 0.66552 0.66949 0.67444 0.67822 0.68141 0.68609 0.68803 0.69204 0.69317 0.69671 0.70170 0.70321 0.70853 0.71048 0.71682 0.71853 0.72208 0.72404 0.72801 0.73193 0.73611 0.74005 0.74376 0.74912 0.75739 0.76032 0.76087 0.76288 0.76718 0.77202 0.77618 0.78110 0.78981 0.79053 0.79592 0.80261 0.80694 0.81060 0.81484 0.82189 0.82405 0.82906 0.83777 0.84268 0.84596 0.84947 0.85152 0.85640 0.86854 0.87259 0.87460 0.88795 0.89145 0.90326 0.90989 0.91319 0.92718 0.93288 0.93470 0.94580 0.94930 0.95622 0.95906 0.96206 0.96947 0.97590 0.98789 0.99692 0.99769 1.01157 1.01491 1.02716 1.02897 1.02967 1.03098 1.03908 1.05419 1.05501 1.06864 1.07393 1.07616 1.08409 1.08728 1.09842 1.11352 1.11550 1.11995 1.12664 1.13516 1.13838 1.15012 1.16762 1.17494 1.19413 1.21092 1.22395 1.23758 1.25114 1.25695 1.28458 1.29531 1.30742 1.31168 1.33345 1.35446 1.37414 1.38210 1.39772 1.40752 1.42205 1.42321 1.42869 1.43177 1.43539 1.43822 1.45992 1.46730 1.47490 1.48505 1.48896 1.49660 1.50690 1.50958 1.51133 1.51822 1.52704 1.54066 1.54698 1.54808 1.55404 1.55614 1.55737 1.55940 1.56060 1.56309 1.56646 1.57102 1.57691 1.57871 1.58308 1.59090 1.59369 1.59929 1.60428 1.61471 1.62436 1.62750 1.63161 1.63957 1.64821 1.64969 1.65218 1.65870 1.67343 1.67524 1.69069 1.70427 1.71065 1.71315 1.72108 1.72117 1.73342 1.73598 1.73862 1.74244 1.74450 1.74832 1.75691 1.75757 1.76491 1.76963 1.78120 1.78875 1.79722 1.80384 1.80571 1.81000 1.81336 1.81814 1.83629 1.85011 1.87307 1.87802 1.88088 1.88849 1.89400 1.89818 1.90045 1.91488 1.92199 1.92815 1.93396 1.93877 1.94331 1.94857 1.95570 1.95985 1.96468 1.96617 1.97401 1.98888 1.99747 2.00690 2.01166 2.01526 2.01932 2.03198 2.04084 2.04494 2.05282 2.05965 2.06559 2.10059 2.11272 2.12995 2.13419 2.13713 2.14200 2.15512 2.15961 2.16356 2.17531 2.19245 2.20161 2.21837 2.22034 2.22193 2.23985 2.25150 2.28502 2.29410 2.30386 2.32162 2.33723 2.35812 2.36791 2.37309 2.39073 2.39630 2.39940 2.41032 2.41512 2.42509 2.43464 2.43539 2.43793 2.44380 2.45822 2.46911 2.47256 2.47822 2.48981 2.49142 2.49537 2.49895 2.51018 2.51471 2.52348 2.53526 2.54263 2.55002 2.56785 2.56885 2.57720 2.58261 2.61028 2.61437 2.62226 2.63038 2.64077 2.64982 2.65353 2.65550 2.67095 2.67717 2.68099 2.68491 2.69847 2.70399 2.70902 2.71545 2.73164 2.73729 2.74183 2.74615 2.75878 2.76338 2.76705 2.78919 2.79393 2.80440 2.80563 2.81225 2.82219 2.83011 2.83305 2.83704 2.84537 2.85320 2.85630 2.86851 2.87642 2.88327 2.89027 2.90553 2.90724 2.92615 2.93293 2.93568 2.94286 2.95412 2.97821 2.98296 2.99933 3.02355 3.03124 3.05986 3.06980 3.08172 3.10281 3.11219 3.14169 3.15207 3.15774 3.17403 3.18230 3.20463 3.25022 3.27279 3.27893 3.31385 3.31441 3.33629 3.36004 3.37204 3.37568 3.41889 3.43298 3.46242 3.49123 3.53735 3.54218 3.56805 3.60184 3.63198 3.67313 3.69237 3.71524 3.71751 3.72426 3.74179 3.74438 3.76042 3.76666 3.78726 3.80416 3.83425 3.85193 3.87160 3.97127 4.00030 4.01672 4.02254 4.05171 4.12144 4.13812 4.16111 4.20768 4.25389 4.30218 4.41155 4.48230 4.81457 4.83117 7.18554 13.99480 14.00778 14.08441 23.53266 23.64865 23.72222 23.75660 23.87708 23.90611 23.90938 23.91629 23.92512 23.93023 23.94067 23.95879 23.96730 23.98418 24.02164 24.03664 24.06664 24.07258 24.12407 24.15190 24.16170 24.41398 43.75952 43.84786 44.01666 88.04205 163.36413 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 C H C H C H H C H C C H H H C H H H Au P C H H H C H H H C H H H C H C H C C C C H C H C H H H 0.586217 -0.207075 0.293590 0.692373 -0.085455 0.145976 -0.414165 0.150551 -1.209164 0.199884 0.181732 0.146346 0.173269 0.366022 -0.619361 0.192508 0.168412 0.183673 -0.743488 0.170448 0.198228 0.193751 0.528260 0.514796 -0.700300 0.212125 0.193455 0.211488 -0.687986 0.210778 0.193083 0.211447 -0.691225 0.211963 0.191925 0.210460 -0.419723 0.148865 -0.123770 0.137902 1.328033 -0.700065 -0.746234 -0.377908 0.165972 -0.441136 0.159593 -0.178758 0.157078 0.156553 0.159056 1.00000 2.2787 -2.9242 0.3945 3.7281 -95.6081 -134.6008 -154.8323 0.1861 3.9258 1.3785 32.7390 -6.2537 -26.4852 0.1861 3.9258 1.3785 287.7461 -28.8018 6.4684 33.6529 19.3009 1.6567 59.9990 -18.8537 9.5483 6.9380 -6459.7037 -4928.4828 -998.1504 167.8887 -61.1011 149.5812 76.5804 -28.9903 0.5503 -2140.4187 -1370.0303 -1084.1707 -54.5240 40.6165 109.6437 GINC-KIMIK6014 EGARCIA 2023-09-05T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1331.8861083 RMSD=4.959e-09 Dipole=1.706733,-1.0606743,0.1851502 Quadrupole=24.3406169,-4.6495093,-19.6911076,0.1383756,2.9187281,1.024857 PG=C01 [X(C22H27Au1P1)] 0 -1.356899 -0.545268 -0.236019 0 -0.811161 0.620435 -0.112417 0 -1.372065 1.974728 -0.095875 0 -2.57445 2.257716 -0.781544 0 -0.715749 3.003358 0.602506 0 0.207794 2.775671 1.127669 0 -2.424978 4.575215 -0.047411 0 -2.838506 5.579492 -0.036899 0 -3.29071 1.179634 -1.564819 0 -2.734788 0.992045 -2.493182 0 -4.276798 1.548225 -1.875594 0 -3.4685 -0.15835 -0.877782 0 -3.497288 -1.00317 -1.561701 0 -3.873367 -0.407918 0.408742 0 -4.197847 -1.811425 0.83493 0 -3.641357 -2.0808 1.741802 0 -3.982421 -2.550802 0.060411 0 -5.264386 -1.872801 1.089382 0 -4.042582 0.634852 1.479 0 -4.943969 0.418024 2.063367 0 -4.108169 1.650222 1.089688 0 -3.196217 0.592231 2.177302 0 1.298549 0.27594 -0.03989 0 3.604504 -0.025415 0.048412 0 4.512817 1.45683 0.634649 0 4.309096 2.295902 -0.036431 0 5.589457 1.25947 0.655033 0 4.170965 1.718661 1.640066 0 4.363702 -0.441544 -1.569444 0 3.923401 -1.367626 -1.949503 0 5.44505 -0.57083 -1.455498 0 4.165574 0.362308 -2.283802 0 4.119569 -1.38157 1.172831 0 3.782265 -1.159462 2.189088 0 5.209225 -1.488797 1.164594 0 3.658723 -2.317805 0.845624 0 -1.241686 4.292607 0.638931 0 -0.727801 5.072005 1.193674 0 -3.078877 3.561566 -0.750426 0 -4.001172 3.782999 -1.281628 0 -1.206177 -1.976263 -0.198739 0 -1.335848 -2.758526 -1.36277 0 -0.906549 -2.601218 1.029604 0 -1.162912 -4.138204 -1.297105 0 -1.563006 -2.276844 -2.308633 0 -0.726006 -3.981555 1.084413 0 -0.808858 -1.991582 1.922308 0 -0.858351 -4.751029 -0.075651 0 -1.260668 -4.737235 -2.197262 0 -0.489758 -4.457201 2.031416 0 -0.724929 -5.827761 -0.029452