Gaussian 09 17-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RM06L GenECP SP #p m06l genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 432.1222109999999 1 1 AuxInfo=1/0/N:37,41,33,29,31,27,28,1,4,6,11,26,9,5;14,15,16,13;12/E:(1,2)(4,5)(6,7);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,11.3,12.3,14.3;;/rA:44CHHC3C3CHHCHC3AuP4CCCHHHHHHHHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s6;s1s6;s9;s9;s4;s12;s13;s13;s13;s16;s16;s16;s14;s14;s14;s15;s15;s15;s5;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s11;s37;s37;s37;s11;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30290.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p m06l genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldisp 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=-53,124=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 12 1 1 12 12 12 1 1 12 1 12 197 31 12 12 12 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 196.9666000 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 1 1 0 1 0 3 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 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 (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 4 5 6 9 11 14 15 16 26 27 28 29 31 33 37 41 2 3 7 8 10 17 18 19 20 21 22 23 24 25 30 32 34 35 36 38 39 40 42 43 44 13 6-311+G(d,p) 12 SDD 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 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 6 No pseudopotential on this center. 12 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 13 15 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 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 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 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 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 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 44 44 44 1.00e+00 60 F Grimme-D3 -0.0031165056 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 0 432.1222109999999 AuxInfo=1/0/N:37,41,33,29,31,27,28,1,4,6,11,26,9,5;14,15,16,13;12/E:(1,2)(4,5)(6,7);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,11.3,12.3,14.3;;/rA:44CHHC3C3CHHCHC3AuP4CCCHHHHHHHHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s6;s1s6;s9;s9;s4;s12;s13;s13;s13;s16;s16;s16;s14;s14;s14;s15;s15;s15;s5;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s11;s37;s37;s37;s11;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.104727 0.000000 1.109180 1.764187 0.000000 1.500333 2.220862 2.179405 0.000000 2.384638 3.104495 3.211114 1.369968 0.000000 2.537587 3.191797 3.383245 2.417737 1.527582 0.000000 3.268790 3.633203 4.240040 3.163955 2.185153 1.105601 0.000000 3.343871 4.138583 3.975491 3.186845 2.199672 1.105970 1.764650 0.000000 1.673907 2.223938 2.356278 2.503785 2.456390 1.543711 2.193785 2.193602 0.000000 2.268720 2.292977 2.979678 3.279983 3.255629 2.236768 2.392928 2.947702 1.098469 0.000000 2.272946 2.997260 2.258211 3.244397 3.390076 2.589244 3.421612 2.709623 1.442676 2.127381 0.000000 3.061539 3.473351 3.185849 2.054065 3.111271 4.430567 5.129637 5.087049 4.470607 5.190709 4.946524 0.000000 5.279159 5.535698 5.172338 4.390090 5.356791 6.744730 7.416946 7.340707 6.777633 7.467437 7.122491 2.336317 0.000000 6.267016 6.735648 5.928275 5.418425 6.301529 7.635139 8.457016 8.017142 7.670654 8.501740 7.719521 3.525559 1.842840 0.000000 6.503148 6.703280 6.632281 5.373974 6.046148 7.543384 8.043607 8.148102 7.866921 8.517997 8.428464 3.496637 1.843094 2.916367 0.000000 5.952705 5.924755 5.723878 5.437643 6.600652 7.852617 8.478551 8.570689 7.592862 8.111359 7.906767 3.528063 1.842995 2.911165 2.915667 0.000000 5.704335 5.679190 5.292176 5.430799 6.696835 7.819205 8.519973 8.509879 7.366880 7.875827 7.514212 3.682388 2.439181 3.130020 3.884346 1.102292 0.000000 7.039904 7.028077 6.789119 6.469192 7.584990 8.883375 9.509904 9.571553 8.672037 9.208983 8.960416 4.496599 2.455201 3.058132 3.054955 1.103596 1.801626 0.000000 5.852077 5.640468 5.770508 5.394536 6.543435 7.755490 8.261005 8.578617 7.481535 7.873450 7.957758 3.658782 2.441118 3.882602 3.147890 1.102281 1.792818 1.801931 0.000000 6.024936 6.522113 5.505095 5.399326 6.384950 7.584258 8.485116 7.929879 7.435697 8.271045 7.301646 3.670349 2.438140 1.102269 3.884994 3.137862 2.956441 3.400240 4.159269 0.000000 7.295198 7.694704 6.951545 6.454799 7.340095 8.701635 9.494337 9.102064 8.736779 9.539776 8.799959 4.495884 2.456714 1.103728 3.065078 3.052280 3.378686 2.788004 4.064143 1.801874 0.000000 6.376192 6.980545 6.110167 5.371286 6.049656 7.400892 8.232716 7.663293 7.620678 8.530378 7.663549 3.661185 2.439940 1.102240 3.140083 3.881466 4.155563 4.063911 4.759359 1.792545 1.802297 0.000000 6.606939 6.943323 6.801622 5.320187 5.772824 7.298795 7.793989 7.797005 7.815858 8.541007 8.383676 3.628277 2.439195 3.142551 1.102339 3.884678 4.758555 4.062968 4.169942 4.163419 3.404108 2.966997 0.000000 7.492649 7.669596 7.539779 6.419599 7.130396 8.624367 9.142558 9.212654 8.903823 9.555001 9.405253 4.475058 2.458589 3.064595 1.103619 3.060959 4.066389 2.789469 3.403924 4.073161 2.803196 3.397666 1.802710 0.000000 6.422168 6.468928 6.689832 5.328861 5.971665 7.436024 7.804909 8.148050 7.765493 8.300513 8.487083 3.626767 2.438122 3.884673 1.102324 3.142003 4.165973 3.392139 2.975521 4.758276 4.071717 4.162440 1.792001 1.801697 0.000000 3.820340 4.469330 4.592662 2.552694 1.477514 2.597905 2.901988 2.918453 3.858306 4.596028 4.750052 3.602864 5.506383 6.391099 5.780102 6.981713 7.274915 7.853576 6.949938 6.688935 7.361582 5.953712 5.275001 6.857631 5.714177 0.000000 4.864555 5.599704 5.586503 3.765025 2.515473 3.032115 3.209615 2.865060 4.501530 5.243695 5.244938 4.893952 6.703967 7.369598 6.894918 8.276857 8.558976 9.108876 8.309872 7.658469 8.334884 6.775780 6.241970 7.932872 6.903631 1.416676 0.000000 4.535145 5.002739 5.283881 3.112005 2.527289 3.848867 4.029280 4.313740 4.942926 5.593522 5.897364 3.405352 4.870252 5.916006 4.749876 6.367685 6.858976 7.139753 6.275128 6.424491 6.764823 5.506668 4.198609 5.812864 4.584448 1.418568 2.427230 0.000000 6.182837 6.878493 6.893689 4.967856 3.807642 4.414208 4.460511 4.215142 5.896615 6.604728 6.638973 5.759837 7.250357 7.836215 7.117690 8.918059 9.328394 9.644406 8.967364 8.271823 8.705429 7.128369 6.311176 8.087736 7.138110 2.455657 1.403582 2.802890 0.000000 4.864568 5.667454 5.532800 4.031237 2.737462 2.715798 2.939216 2.184517 4.174703 4.920797 4.759893 5.440131 7.394049 7.965934 7.775277 8.922694 9.090484 9.799690 8.985028 8.125258 8.979790 7.376293 7.161370 8.815915 7.822045 2.181018 1.095041 3.427198 2.157617 0.000000 5.924769 6.399186 6.648711 4.491127 3.813438 5.008304 5.079790 5.305569 6.237654 6.882987 7.163494 4.561771 5.598249 6.488463 5.068188 7.180608 7.796967 7.810998 7.121777 7.144715 7.217089 5.936099 4.301890 6.023097 4.930324 2.455394 2.803543 1.400592 2.427533 3.898422 0.000000 4.241227 4.537628 4.964554 2.855875 2.740409 4.152524 4.357123 4.819162 4.966791 5.539173 5.958369 2.750725 4.114614 5.411783 4.002378 5.458563 5.994996 6.250543 5.267996 5.941898 6.218697 5.189509 3.659870 5.090289 3.699288 2.173624 3.421353 1.096202 3.898701 4.336573 2.165363 0.000000 6.636944 7.226917 7.356900 5.268323 4.321343 5.245317 5.266614 5.273566 6.648111 7.326996 7.488888 5.627564 6.768591 7.438243 6.305919 8.433798 8.992629 9.060639 8.445643 8.040945 8.192183 6.744503 5.442235 7.218544 6.270420 2.843867 2.435634 2.435127 1.404469 3.419419 1.407251 3.426514 0.000000 7.023639 7.760145 7.706062 5.896411 4.679354 5.051126 5.052364 4.651830 6.557047 7.253572 7.203071 6.772393 8.254143 8.719274 8.121566 9.952412 10.339677 10.665052 10.036399 9.127830 9.582910 7.945199 7.268430 9.060970 8.183146 3.442467 2.165060 3.898458 1.095595 2.473472 3.423650 4.994217 2.172043 0.000000 6.616592 6.990187 7.315620 5.171902 4.688827 5.957882 6.002241 6.338333 7.098067 7.699722 8.052632 4.884574 5.508993 6.459956 4.633368 7.016677 7.760202 7.533170 6.913974 7.244511 7.050906 5.957430 3.854164 5.496057 4.411130 3.442879 3.899150 2.162971 3.423124 4.994064 1.095763 2.486453 2.174456 4.333263 0.000000 7.726998 8.304674 8.435306 6.344047 5.416675 6.311086 6.285027 6.289557 7.733337 8.399342 8.561924 6.570526 7.488480 8.074136 6.819859 9.167670 9.794063 9.708270 9.192334 8.752827 8.739039 7.324086 5.882713 7.639259 6.796277 3.939208 3.429236 3.428260 2.173728 4.321995 2.176057 4.330981 1.095343 2.507271 2.509540 0.000000 3.155975 3.518900 2.859094 4.438319 4.777462 3.929270 4.585475 4.081827 2.544900 2.668096 1.484128 5.960699 8.005621 8.581071 9.448247 8.522387 7.978297 9.577048 8.546670 8.030662 9.622744 8.655073 9.524427 10.375684 9.488660 6.185575 6.713456 7.275902 8.110822 6.198362 8.579909 7.230472 8.954586 8.657814 9.432561 10.032177 0.000000 4.119632 4.518110 3.905570 5.295575 5.417777 4.355669 4.922295 4.277777 3.170459 3.217083 2.090851 6.921356 9.002189 9.503369 10.414507 9.593687 9.052997 10.642194 9.637288 8.944196 10.560034 9.503045 10.423928 11.357134 10.471417 6.742179 7.068200 7.942099 8.443486 6.403522 9.185303 8.013980 9.414165 8.867986 10.100517 10.467462 1.112095 0.000000 3.533351 3.930946 2.886224 4.785975 5.329767 4.714861 5.490558 4.840506 3.360550 3.622571 2.154414 6.000721 7.843695 8.248999 9.418552 8.258451 7.602304 9.270467 8.383754 7.581670 9.256432 8.382110 9.549180 10.274998 9.551107 6.728839 7.314576 7.746664 8.692205 6.846254 9.056738 7.639710 9.483723 9.261863 9.869328 10.557044 1.104217 1.766217 0.000000 3.196584 3.199567 3.060982 4.626646 5.037991 4.177615 4.639641 4.551719 2.672829 2.370123 2.169676 6.151383 8.194401 8.961342 9.597443 8.544630 8.010809 9.621067 8.437119 8.449534 9.973536 9.128843 9.759054 10.528935 9.522898 6.488642 7.132360 7.487519 8.534811 6.694473 8.831184 7.335488 9.303001 9.140330 9.630498 10.391375 1.100508 1.791414 1.816881 0.000000 3.045911 4.028697 2.825694 3.487970 3.502851 2.999558 4.015561 2.687115 2.529992 3.460553 1.483794 4.931099 6.960442 7.237446 8.267454 7.969525 7.591873 8.951139 8.204928 6.794595 8.331326 7.021367 8.091130 9.206699 8.500924 4.608916 4.891277 5.804307 6.200771 4.340121 6.942260 6.022114 7.117968 6.670681 7.871977 8.142750 2.564310 2.877943 2.779823 3.506297 0.000000 3.727212 4.655624 3.193495 4.272393 4.485822 4.086987 5.100555 3.770546 3.450391 4.287756 2.167457 5.423746 7.244994 7.308621 8.691383 8.152554 7.653224 9.091959 8.487540 6.721015 8.371764 7.134546 8.563357 9.558064 9.017165 5.571711 5.860695 6.696478 7.119930 5.317163 7.821031 6.859803 8.011592 7.560603 8.715830 9.013991 2.688357 2.927182 2.484432 3.741746 1.099486 0.000000 3.857798 4.813882 3.838224 4.148778 3.799032 3.033859 3.922183 2.346448 2.938013 3.787861 2.103518 5.726882 7.794888 8.047102 8.971935 8.921807 8.607146 9.893749 9.144681 7.669323 9.145168 7.716749 8.687549 9.937618 9.195196 4.702231 4.664359 6.023484 5.919663 3.906308 7.039215 6.417554 7.000981 6.224325 8.043849 7.980213 3.135052 3.087149 3.533583 4.068680 1.111534 1.792408 0.000000 2.798832 3.890825 2.665738 2.778166 2.807864 2.781520 3.880246 2.564331 2.690776 3.764556 2.145848 4.048499 6.041316 6.302811 7.271156 7.201741 6.924828 8.153162 7.478940 5.956429 7.403857 6.019486 7.038369 8.212642 7.547516 3.782219 4.160996 4.890929 5.423979 3.792158 6.001060 5.120330 6.231848 5.981359 6.901126 7.251808 3.422825 3.908548 3.584268 4.231799 1.107784 1.820073 1.765393 0.000000 0.2961734 0.1903029 0.1268832 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= 600 600 600 600 600 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1137.18834895625 -1138.02045107053 -0.832102114284 -1138.11286362747 -0.092412556935 -1132.97826728176 5.134596345708 -1139.60079418521 -6.622526903446 -1139.89170440256 -0.290910217350 -1139.93782659780 -0.046122195243 -1139.95507516713 -0.017248569329 -1139.96022001410 -0.005144846972 -1139.96038477818 -0.000164764083 -1139.96047247143 -0.000087693245 -1139.96047567778 -0.000003206353 -1139.96047637665 -0.000000698869 -1139.96047645968 -0.000000083031 -1139.96047647732 -0.000000017641 -1139.96047647788 -0.000000000561 -1139.96047647827 -0.000000000388 -1139.96047647815 0.000000000118 -1139.96047647812 0.000000000035 -1139.96047647826 -0.000000000137 -1139.96047648 20 1.045418908923e+03 -6.021422860968e+03 2.131256582832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1149599 IEndB= 1149599 NGot= 2952790016 MDV= 2952030990 LenX= 2952030990 LenY= 2951657058 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. PT4969.900S 2023-07-17T17:49:53.000 -10.09960 -10.08823 -10.08351 -10.07952 -10.07683 -10.07679 -10.07670 -10.07195 -10.07129 -10.07116 -10.07045 -10.07018 -10.06516 -6.55821 -4.66847 -4.66846 -4.66542 -4.08134 -2.29306 -2.27659 -2.27597 -0.87294 -0.83474 -0.80243 -0.75769 -0.74523 -0.72452 -0.71894 -0.70757 -0.69278 -0.68275 -0.68258 -0.61418 -0.58667 -0.57429 -0.53998 -0.53884 -0.51495 -0.49012 -0.48237 -0.46546 -0.45210 -0.44132 -0.43250 -0.42730 -0.41813 -0.41791 -0.41710 -0.40956 -0.40585 -0.39848 -0.39438 -0.39274 -0.39252 -0.38528 -0.38147 -0.37917 -0.37295 -0.36141 -0.35684 -0.35075 -0.34697 -0.34090 -0.34002 -0.32396 -0.31974 -0.30067 -0.28366 -0.27469 -0.27299 -0.26414 -0.25567 -0.24877 -0.23151 -0.21151 -0.14924 -0.07435 -0.05209 -0.03396 -0.02750 -0.02290 -0.01243 -0.00015 0.00021 0.00694 0.00735 0.01232 0.01618 0.02013 0.02221 0.02427 0.02734 0.03111 0.03224 0.03529 0.03820 0.03915 0.04483 0.04668 0.05077 0.05372 0.05982 0.06190 0.06644 0.06768 0.07067 0.07250 0.07462 0.07720 0.08010 0.08207 0.08579 0.08918 0.09073 0.09148 0.09319 0.09662 0.09773 0.09862 0.10415 0.10768 0.11101 0.11241 0.11447 0.11691 0.11859 0.12238 0.12543 0.12630 0.12784 0.12963 0.13296 0.13435 0.13475 0.13832 0.14259 0.14738 0.14924 0.15250 0.15495 0.16004 0.16144 0.16498 0.16622 0.16908 0.17163 0.17662 0.17692 0.17932 0.18215 0.18402 0.18732 0.18946 0.19199 0.19776 0.19900 0.20002 0.20285 0.20695 0.20998 0.21150 0.21626 0.21942 0.22173 0.22323 0.22430 0.22700 0.23242 0.23270 0.23838 0.24051 0.24487 0.24900 0.25169 0.25626 0.25889 0.26286 0.26434 0.26614 0.26804 0.27159 0.27356 0.27592 0.27963 0.28702 0.29148 0.29666 0.29802 0.30280 0.30717 0.31076 0.31392 0.31820 0.32124 0.32724 0.33057 0.33527 0.33750 0.34042 0.34571 0.35168 0.36434 0.36674 0.37377 0.39460 0.40559 0.41086 0.41912 0.42835 0.43699 0.44209 0.44812 0.45731 0.46778 0.47674 0.48294 0.49585 0.49941 0.50707 0.50976 0.51058 0.51272 0.51772 0.52085 0.52390 0.52579 0.53111 0.53740 0.54113 0.54335 0.54673 0.55597 0.56140 0.56588 0.57746 0.58265 0.58778 0.59141 0.59557 0.59852 0.59966 0.60845 0.61103 0.61153 0.62036 0.62374 0.62807 0.63018 0.63268 0.63948 0.64162 0.64595 0.64923 0.65216 0.65848 0.66053 0.66647 0.66797 0.67787 0.68196 0.68313 0.69209 0.69657 0.70040 0.70426 0.70807 0.71240 0.71545 0.72528 0.72650 0.73211 0.73624 0.73927 0.74551 0.76056 0.76273 0.76956 0.77285 0.78200 0.79151 0.79847 0.80409 0.81061 0.81768 0.82182 0.83157 0.83286 0.83986 0.84659 0.85409 0.86266 0.87965 0.88668 0.89786 0.90580 0.91352 0.92296 0.93226 0.93665 0.94319 0.96122 0.97351 0.97879 0.98675 0.99463 1.00318 1.00719 1.00915 1.01101 1.02721 1.03474 1.04506 1.07196 1.07807 1.08497 1.09533 1.09765 1.10100 1.14019 1.15053 1.15434 1.17908 1.20907 1.21271 1.21848 1.22798 1.23869 1.25314 1.26517 1.29674 1.30500 1.31710 1.33913 1.36193 1.37367 1.38466 1.39307 1.40198 1.41411 1.41946 1.42246 1.42502 1.42721 1.44200 1.44611 1.46982 1.47368 1.48562 1.49968 1.50428 1.50689 1.52421 1.53203 1.54642 1.54699 1.54945 1.55826 1.56075 1.56191 1.56333 1.56686 1.57025 1.58016 1.58341 1.59074 1.59442 1.60222 1.61411 1.62204 1.63139 1.63211 1.63964 1.64513 1.65230 1.66146 1.66248 1.66783 1.68274 1.69533 1.70976 1.72126 1.72817 1.73446 1.73752 1.75063 1.75361 1.75924 1.76931 1.77286 1.78343 1.80567 1.81257 1.81718 1.82719 1.82983 1.83216 1.84493 1.85777 1.87160 1.89967 1.91736 1.91830 1.92729 1.93153 1.94147 1.94532 1.95188 1.95436 1.96323 1.97106 1.98948 1.99306 2.00158 2.01109 2.01650 2.03782 2.04231 2.04274 2.04523 2.06253 2.06952 2.08303 2.10197 2.10866 2.12688 2.14471 2.15745 2.15957 2.16836 2.17760 2.18290 2.18755 2.19972 2.21407 2.24676 2.24897 2.25185 2.25897 2.28917 2.31263 2.31544 2.33045 2.34101 2.35007 2.36303 2.37487 2.37624 2.40089 2.40907 2.41694 2.41881 2.42170 2.42462 2.45656 2.45766 2.46668 2.47376 2.47704 2.48486 2.48782 2.49302 2.49640 2.50385 2.50672 2.51033 2.52620 2.53467 2.55293 2.55601 2.58793 2.59341 2.60090 2.61177 2.62195 2.63792 2.64928 2.65278 2.67385 2.67954 2.68647 2.69947 2.70503 2.71206 2.71732 2.72461 2.74174 2.74592 2.75605 2.76252 2.77787 2.79125 2.80535 2.81213 2.83741 2.84633 2.85879 2.86720 2.87528 2.87765 2.89214 2.90348 2.91666 2.92651 2.94524 2.95234 2.95793 2.96999 2.97275 3.00046 3.00641 3.01197 3.07252 3.07553 3.11348 3.13614 3.14411 3.20276 3.22133 3.24413 3.25258 3.28184 3.31457 3.32465 3.32726 3.34784 3.37629 3.40214 3.50873 3.51430 3.52440 3.54704 3.57587 3.68746 3.70519 3.71301 3.71634 3.73463 3.73948 3.74133 3.75405 3.76324 3.76896 3.78544 3.79955 3.83867 3.89158 3.97948 4.00490 4.03766 4.12511 4.16639 4.18411 4.30694 4.36222 4.48847 4.53126 4.89483 7.19128 14.14813 14.16010 14.24152 23.69442 23.81481 23.85138 23.92634 23.98646 24.00601 24.00694 24.00855 24.01439 24.04074 24.04565 24.05616 24.11626 24.13380 24.17475 24.23893 24.26277 44.10170 44.17953 44.39652 88.79686 163.94950 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 C H H C C C H H C H C Au P C C C H H H H H H H H H C C C C H C H C H H H C H H H C H H H -0.841101 0.215556 0.181303 -0.362344 0.341725 -0.837965 0.174682 0.108553 0.661708 0.189592 0.319678 0.178168 0.558416 -0.610697 -0.580660 -0.620676 0.194716 0.171725 0.194558 0.194045 0.170309 0.195310 0.192048 0.170400 0.196224 1.115046 -0.303483 0.034116 -0.647537 0.145569 -0.448076 0.128415 -0.380254 0.161865 0.161590 0.162475 -0.470512 0.221061 0.205271 0.183574 -0.651852 0.194346 0.229723 0.203393 1.00000 -1.9730 -10.6613 3.0935 11.2750 -129.4674 -82.6926 -71.1872 7.0399 -11.7443 -38.3499 -35.0184 11.7565 23.2619 7.0399 -11.7443 -38.3499 -6.0607 -96.1485 -202.5583 -32.8451 -5.1823 -63.5690 -36.0802 -86.7992 69.3951 11.8086 -724.9782 -3296.2604 -5401.6224 -68.7011 234.4113 16.9717 -208.5400 88.2287 -84.5840 -780.9082 -1075.5870 -1262.4641 31.3288 -47.6531 0.3500 GINC-KIMIK6003 EGARCIA 2023-07-17T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1139.9604765 RMSD=4.389e-09 Dipole=-0.7257932,-3.8340481,0.120986 Quadrupole=-26.0352916,8.7406599,17.2946317,5.2339578,-8.7316112,-28.5122378 PG=C01 [X(C17H25Au1P1)] 0 0.680423 -2.448771 1.532279 0 1.714459 -2.8092 1.386392 0 0.037096 -3.141961 0.952712 0 0.426788 -1.01064 1.188118 0 0.240068 -0.235116 2.3019 0 0.239635 -1.042975 3.598384 0 1.047409 -0.710359 4.276042 0 -0.701054 -0.922648 4.167415 0 0.443647 -2.517073 3.187947 0 1.321871 -3.000108 3.63743 0 -0.689972 -3.402181 3.07478 0 0.321556 -0.49512 -0.797417 0 0.186417 0.141002 -3.041401 0 -1.519775 0.132215 -3.737743 0 0.803223 1.851098 -3.344911 0 1.157406 -0.91397 -4.19935 0 0.781583 -1.949002 -4.14922 0 1.06299 -0.537028 -5.23227 0 2.218022 -0.905756 -3.899268 0 -1.934647 -0.886465 -3.665842 0 -1.506744 0.451652 -4.794155 0 -2.15541 0.816837 -3.152769 0 0.209377 2.562345 -2.74773 0 0.722584 2.108255 -4.415118 0 1.857199 1.916605 -3.028744 0 0.067935 1.231389 2.354641 0 -0.69515 1.83356 3.385205 0 0.675099 2.084368 1.397503 0 -0.877247 3.224429 3.433842 0 -1.174038 1.209956 4.147372 0 0.495344 3.472493 1.447042 0 1.310534 1.644932 0.619829 0 -0.287591 4.050851 2.463344 0 -1.482958 3.662503 4.2348 0 0.980256 4.108122 0.697687 0 -0.426577 5.136599 2.503469 0 -0.516527 -4.873715 3.159281 0 -0.98488 -5.190699 4.116841 0 -1.075505 -5.399577 2.365362 0 0.537996 -5.188197 3.173439 0 -2.04204 -2.837118 2.841841 0 -2.755741 -3.571047 2.440783 0 -2.425091 -2.476167 3.820868 0 -1.989982 -1.938033 2.196767