Gaussian 09 16-Oct-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) 408.10081099999985 1 1 AuxInfo=1/0/N:35,31,33,29,30,10,7,2,6,28,4,3;12,13,14,11;1/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3;;/rA:38AuC3CCHCCHHCP4CCCHHHHHHHHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s3s4;s3;s7;s7;s4s7;s1;s11;s11;s11;s14;s14;s14;s12;s12;s12;s13;s13;s13;s10;s10;s6;s6;s2;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6454.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 38 197 12 12 12 1 12 12 1 1 12 31 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 196.9666000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 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 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 3 0 0 0 1 0 0 1 1 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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) 2 3 4 6 7 10 12 13 14 28 29 30 31 33 35 5 8 9 15 16 17 18 19 20 21 22 23 24 25 26 27 32 34 36 37 38 11 6-311+G(d,p) 1 SDD 1 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 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 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 15 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 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 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 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 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 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 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 38 38 38 1.00e+00 60 F Grimme-D3 -0.0388417312 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 0 408.10081099999985 AuxInfo=1/0/N:35,31,33,29,30,10,7,2,6,28,4,3;12,13,14,11;1/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3;;/rA:38AuC3CCHCCHHCP4CCCHHHHHHHHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s3s4;s3;s7;s7;s4s7;s1;s11;s11;s11;s14;s14;s14;s12;s12;s12;s13;s13;s13;s10;s10;s6;s6;s2;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.052152 0.000000 3.038546 1.411735 0.000000 4.154387 2.595392 1.704703 0.000000 4.313879 2.826959 2.449423 1.095115 0.000000 4.521717 2.630542 1.550776 1.469200 2.239595 0.000000 3.417351 2.625516 1.543440 2.230456 3.167648 2.497819 0.000000 4.231258 3.417600 2.221558 2.973508 4.021423 2.809878 1.102543 0.000000 2.834384 2.786794 2.212808 3.033384 3.777958 3.481225 1.100826 1.798976 0.000000 4.280055 3.304370 2.245118 1.524883 2.334260 2.508486 1.562620 2.263259 2.237946 0.000000 2.345910 4.397758 5.287257 6.304558 6.411928 6.808976 5.267710 5.975341 4.352077 6.114105 0.000000 3.521357 5.399510 6.535650 7.619057 7.597572 7.992151 6.812118 7.508737 6.002253 7.679490 1.841091 0.000000 3.523829 5.428463 6.021573 7.206384 7.548375 7.568385 5.656447 6.085222 4.639042 6.733951 1.840991 2.919742 0.000000 3.505425 5.395477 6.165205 6.773038 6.725047 7.606181 5.953660 6.780926 4.998198 6.418097 1.841293 2.917944 2.920536 0.000000 3.637440 5.344646 6.225329 6.659049 6.434292 7.572531 6.207125 7.140041 5.369056 6.485657 2.437996 3.140131 3.888270 1.102201 0.000000 4.480073 6.435379 7.213529 7.864055 7.827335 8.676692 6.948832 7.718029 5.949732 7.456745 2.450325 3.062033 3.065578 1.103322 1.801955 0.000000 3.640903 5.364539 5.899972 6.371352 6.398957 7.301738 5.448983 6.254113 4.463967 5.804813 2.439537 3.887189 3.145593 1.102193 1.793607 1.802335 0.000000 3.651657 5.346970 6.596276 7.529129 7.353422 7.964245 7.045553 7.843499 6.326985 7.752868 2.437952 1.102137 3.887802 3.141854 2.964779 3.398091 4.163944 0.000000 4.493192 6.439539 7.520770 8.574889 8.558894 9.004097 7.668933 8.340509 6.782872 8.524490 2.451929 1.103594 3.067517 3.063173 3.396110 2.797148 4.071257 1.802140 0.000000 3.665041 5.370565 6.517463 7.775221 7.831565 7.945416 6.896397 7.487859 6.159266 7.918392 2.438032 1.102014 3.142612 3.886342 4.162095 4.069019 4.760994 1.792722 1.802567 0.000000 3.670078 5.403368 5.997179 7.368581 7.786612 7.516004 5.742089 6.038545 4.820906 6.993876 2.438171 3.140231 1.102239 3.888375 4.760829 4.070711 4.168620 4.161891 3.398421 2.963911 0.000000 4.494476 6.462450 7.095789 8.223779 8.515645 8.644464 6.704709 7.138587 5.661722 7.716749 2.450921 3.067971 1.103594 3.062914 4.070281 2.798120 3.397445 4.074911 2.806117 3.403285 1.802287 0.000000 3.654711 5.393218 5.741699 6.833675 7.269771 7.256329 5.111678 5.472317 4.045614 6.154300 2.438558 3.888328 1.102124 3.148301 4.169226 3.406247 2.974983 4.761504 4.075976 4.163413 1.793370 1.802260 0.000000 4.208563 3.660237 2.945302 2.189853 2.585804 3.447492 2.227202 3.069684 2.417323 1.100036 5.765300 7.384137 6.470244 5.770851 5.791941 6.792896 5.075791 7.422233 8.154865 7.770680 6.897462 7.369348 5.868771 0.000000 5.347030 4.299724 3.086769 2.209058 3.021118 2.917766 2.279366 2.524283 3.036377 1.104514 7.130094 8.737443 7.613589 7.387927 7.490789 8.398125 6.695276 8.842728 9.560846 8.962258 7.856342 8.586372 6.943968 1.799000 0.000000 5.259701 3.505315 2.231504 2.218245 3.139374 1.097755 2.648530 2.525158 3.730497 2.740464 7.469828 8.736674 8.011700 8.302135 8.372446 9.347206 7.916163 8.808279 9.720620 8.644902 7.903534 9.100169 7.599973 3.816980 2.777683 0.000000 4.918686 2.878718 2.265109 2.180730 2.511905 1.092112 3.505983 3.834067 4.408952 3.495254 7.261532 8.245334 8.161476 8.124190 7.988620 9.199223 7.937248 8.111739 9.302768 8.138087 8.055416 9.231006 7.970655 4.336719 3.913205 1.845619 0.000000 3.024960 1.468072 2.506249 3.266130 3.142611 3.068524 3.959032 4.672514 4.245183 4.394801 5.226627 5.820262 6.458874 6.241021 5.995449 7.255441 6.386491 5.546925 6.912604 5.701185 6.364205 7.437511 6.598310 4.772014 5.317239 4.057950 2.756749 0.000000 4.193142 2.516479 3.100291 3.905114 3.924702 3.168042 4.621690 5.076764 5.100846 5.139558 6.371086 6.837176 7.432347 7.550260 7.358328 8.535634 7.707040 6.610205 7.939304 6.531017 7.163795 8.437852 7.583963 5.737143 5.895572 3.972356 2.511805 1.421656 0.000000 3.392386 2.504434 3.676478 4.068637 3.580970 4.219884 5.001840 5.855889 5.135827 5.204487 5.248072 5.572272 6.766405 6.026375 5.550306 7.005420 6.314645 5.043618 6.635316 5.593006 6.802673 7.627562 7.032281 5.333984 6.179155 5.281548 3.842459 1.421277 2.444770 0.000000 5.299748 3.797579 4.459925 5.040064 4.859526 4.336633 5.995651 6.457398 6.471907 6.389044 7.329209 7.520277 8.505418 8.482923 8.173237 9.433985 8.748757 7.149970 8.616174 7.169585 8.214455 9.456008 8.765620 6.944180 7.115154 5.121128 3.471310 2.449902 1.401078 2.812459 0.000000 4.466920 2.734940 2.911297 3.919226 4.219685 2.852113 4.319792 4.546136 4.900218 5.011170 6.667243 7.264127 7.487259 7.949786 7.893917 8.926922 8.023591 7.189271 8.349006 6.881113 7.122947 8.536718 7.551207 5.766339 5.649399 3.402308 2.307645 2.179260 1.094710 3.436767 2.167323 0.000000 4.709144 3.789012 4.866078 5.140252 4.553694 5.130067 6.282242 7.075533 6.495615 6.419203 6.405080 6.432221 7.957436 7.181311 6.612353 8.100264 7.564873 5.774453 7.472278 6.371173 7.931756 8.770492 8.313764 6.594407 7.325591 6.167235 4.499366 2.449073 2.814471 1.398738 2.436769 3.908709 0.000000 3.037656 2.708945 3.910886 4.176608 3.603498 4.662038 5.000770 5.969618 4.954667 5.104128 4.631529 5.018275 6.283247 5.154824 4.578252 6.134111 5.454486 4.420056 6.024449 5.242763 6.483251 7.072522 6.545612 5.006962 6.137870 5.732143 4.489335 2.175411 3.435747 1.095892 3.908175 4.339298 2.169985 0.000000 5.520508 4.296165 5.187825 5.560500 5.118823 5.184574 6.707863 7.337227 7.071315 6.939659 7.355602 7.354267 8.751651 8.330748 7.856827 9.250718 8.694171 6.793008 8.419785 7.113410 8.572856 9.618882 9.100613 7.311634 7.745346 6.105210 4.352071 2.828768 2.433390 2.432352 1.405918 3.425364 1.408247 3.428445 0.000000 6.222854 4.676248 5.167362 5.768829 5.680418 4.858338 6.673822 6.993968 7.225811 7.113014 8.245304 8.395033 9.311344 9.484615 9.217845 10.421755 9.746030 8.071152 9.484006 7.949583 8.928467 10.273710 9.568840 7.768352 7.742757 5.477378 3.924914 3.439449 2.163094 3.907042 1.094922 2.490741 3.430255 5.002574 2.173118 0.000000 5.316960 4.665214 5.781547 5.918031 5.202042 6.075270 7.126461 7.986793 7.264458 7.156684 6.747223 6.605292 8.414796 7.333570 6.632206 8.193465 7.790914 5.801527 7.575789 6.643929 8.471856 9.138029 8.829952 7.201249 8.078800 7.137702 5.469957 3.439176 3.909380 2.162327 3.429647 5.003626 1.094922 2.496787 2.174662 4.335985 0.000000 6.559049 5.391052 6.260987 6.562220 6.068483 6.159926 7.787537 8.397859 8.165809 7.976742 8.291999 8.135520 9.714537 9.245124 8.717520 10.129398 9.661583 7.508419 9.171328 7.866615 9.515512 10.545293 10.114907 8.345167 8.750724 7.045162 5.256952 3.923743 3.424763 3.423358 2.171688 4.328440 2.173485 4.331963 1.094976 2.504024 2.505024 0.000000 0.4656261 0.2171908 0.1647622 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= 535 535 535 535 535 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1059.75401248634 -1059.63657183152 0.117440654823 -1061.26317313674 -1.626601305221 -1061.37812614211 -0.114953005377 -1061.40619742639 -0.028071284281 -1061.41073676464 -0.004539338250 -1061.41117381056 -0.000437045913 -1061.41123065322 -0.000056842665 -1061.41124202115 -0.000011367923 -1061.41124251106 -0.000000489913 -1061.41124262719 -0.000000116132 -1061.41124262984 -0.000000002647 -1061.41124263105 -0.000000001206 -1061.41124263122 -0.000000000171 -1061.41124263124 -0.000000000025 -1061.41124263123 0.000000000014 -1061.41124263126 -0.000000000028 -1061.41124263113 0.000000000122 -1061.41124263 18 9.672170856430e+02 -5.328854099246e+03 1.850665234226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 910735 IEndB= 910735 NGot= 5502926848 MDV= 5502325976 LenX= 5502325976 LenY= 5502032754 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. PT2680.700S 2023-10-16T09:46:44.000 -10.22187 -10.21201 -10.21092 -10.20960 -10.20771 -10.20750 -10.20483 -10.20477 -10.19988 -10.19965 -10.19922 -6.60278 -4.76379 -4.76377 -4.76147 -4.18663 -2.37540 -2.35419 -2.35191 -0.94467 -0.88537 -0.80964 -0.80123 -0.77479 -0.76822 -0.73870 -0.72204 -0.72164 -0.68472 -0.63365 -0.63178 -0.59913 -0.58106 -0.56724 -0.54614 -0.51672 -0.49802 -0.48581 -0.47780 -0.47478 -0.46127 -0.45802 -0.45786 -0.44920 -0.44545 -0.43195 -0.43136 -0.43081 -0.42532 -0.41699 -0.40236 -0.39371 -0.38347 -0.37866 -0.37763 -0.37420 -0.37027 -0.35654 -0.35350 -0.33590 -0.32540 -0.32487 -0.31205 -0.30112 -0.28946 -0.28346 -0.26047 -0.12753 -0.04752 -0.04190 -0.02888 -0.02437 -0.01900 -0.00674 0.00122 0.00542 0.01131 0.01734 0.02156 0.02281 0.02640 0.02854 0.02933 0.03080 0.03566 0.03986 0.04078 0.04310 0.04798 0.05256 0.05529 0.06307 0.06842 0.07067 0.07227 0.07406 0.07739 0.08080 0.08351 0.08638 0.09065 0.09269 0.09347 0.09667 0.09938 0.10104 0.10695 0.10923 0.11196 0.11482 0.11941 0.12092 0.12343 0.12637 0.12674 0.13066 0.13395 0.13493 0.13708 0.13836 0.14333 0.14449 0.14832 0.14981 0.15415 0.15589 0.16242 0.16399 0.16648 0.17197 0.17331 0.17624 0.17778 0.18028 0.18326 0.18692 0.19469 0.19733 0.19913 0.20112 0.20350 0.20484 0.20742 0.21084 0.21308 0.21876 0.22511 0.22607 0.22818 0.23579 0.23766 0.24149 0.24707 0.25026 0.25316 0.25423 0.26227 0.26253 0.26689 0.27102 0.27323 0.27489 0.27818 0.28038 0.28307 0.28677 0.29165 0.29356 0.29670 0.30287 0.30847 0.31238 0.31519 0.31922 0.32225 0.32445 0.32787 0.33164 0.34193 0.34948 0.35264 0.36200 0.37111 0.37695 0.39506 0.40303 0.40746 0.41681 0.42589 0.43355 0.45887 0.46504 0.47281 0.47659 0.49750 0.50283 0.50779 0.50944 0.51151 0.51456 0.52033 0.52252 0.53319 0.53430 0.53843 0.54510 0.54663 0.55339 0.56512 0.57132 0.59014 0.59692 0.60203 0.60576 0.60972 0.61594 0.62216 0.62627 0.62872 0.63401 0.63751 0.63873 0.64836 0.64856 0.65416 0.65766 0.65981 0.66569 0.66760 0.67243 0.67953 0.68291 0.68542 0.68766 0.69206 0.69403 0.70286 0.71038 0.71309 0.71722 0.72195 0.73106 0.73440 0.73712 0.74305 0.75416 0.75558 0.76815 0.78057 0.78558 0.79159 0.80376 0.80845 0.81186 0.81714 0.82713 0.83166 0.83768 0.84611 0.85277 0.87054 0.87923 0.88795 0.89234 0.90398 0.92215 0.93114 0.94198 0.94688 0.95612 0.95811 0.96836 0.98764 0.99563 1.00245 1.01918 1.02815 1.03033 1.04034 1.04918 1.05549 1.07153 1.08421 1.08966 1.10316 1.12150 1.13118 1.13717 1.16809 1.18281 1.19770 1.22229 1.22722 1.23646 1.25548 1.27945 1.30612 1.32638 1.33704 1.36298 1.37547 1.38452 1.41587 1.41913 1.42277 1.42422 1.42993 1.45221 1.46378 1.46961 1.48392 1.49615 1.50608 1.51609 1.52716 1.53676 1.54223 1.54989 1.55214 1.55279 1.55359 1.55893 1.56168 1.57360 1.57570 1.58212 1.58937 1.60409 1.61628 1.62206 1.62611 1.62966 1.63132 1.64468 1.64712 1.66366 1.69042 1.69401 1.70632 1.70843 1.71672 1.72155 1.72418 1.74070 1.74220 1.74502 1.75232 1.76521 1.77868 1.78599 1.80003 1.80228 1.80771 1.82353 1.83090 1.86097 1.87570 1.87778 1.89134 1.89382 1.89593 1.90341 1.92260 1.93157 1.93650 1.94891 1.95263 1.96525 1.97159 1.98729 1.99536 2.00101 2.00338 2.01387 2.01675 2.02407 2.05463 2.07560 2.08198 2.08960 2.12057 2.12862 2.13491 2.14948 2.15300 2.15716 2.17481 2.20126 2.20913 2.20977 2.25251 2.26477 2.28508 2.28679 2.31271 2.33801 2.36663 2.37254 2.38531 2.39398 2.40729 2.41889 2.42059 2.42202 2.44183 2.45055 2.45412 2.47402 2.47879 2.47969 2.49009 2.49295 2.49499 2.50961 2.55183 2.55942 2.56372 2.58775 2.59263 2.60229 2.62796 2.63448 2.64871 2.65107 2.66873 2.67851 2.68185 2.68298 2.69283 2.70773 2.71211 2.72444 2.74111 2.74847 2.76137 2.78314 2.79522 2.79852 2.80379 2.81015 2.82192 2.82629 2.85083 2.85684 2.87788 2.89301 2.90161 2.91216 2.92745 2.93286 2.93868 2.96797 2.98587 3.00133 3.02566 3.06799 3.09806 3.14216 3.15596 3.16895 3.18195 3.24873 3.26229 3.26712 3.31030 3.31942 3.35011 3.43711 3.45523 3.46586 3.50680 3.54713 3.62274 3.64441 3.67362 3.69698 3.69943 3.72300 3.72482 3.74103 3.74842 3.87913 3.91005 3.95290 3.98263 4.01620 4.10870 4.12432 4.16627 4.25509 4.34638 4.57132 4.79410 7.18473 13.99500 14.00369 14.09021 23.53622 23.71199 23.80904 23.84588 23.85512 23.88228 23.88442 23.89048 23.89987 23.90982 23.93735 23.98143 24.03281 24.03665 24.11856 43.73104 43.82742 44.03241 88.04829 163.36493 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 Au C C C H C C H H C P C C C H H H H H H H H H H H H H C C C C H C H C H H H 0.460398 -0.621581 0.296410 0.022394 0.214048 -0.448186 -0.199077 0.178573 0.176025 -0.515794 0.514374 -0.679276 -0.671442 -0.714528 0.208890 0.191173 0.209163 0.208171 0.189357 0.209694 0.208371 0.189549 0.207272 0.187459 0.187273 0.199164 0.204148 1.645357 -1.062493 -0.150344 -0.282845 0.174350 -0.341277 0.154186 -0.224469 0.158028 0.157396 0.160090 1.00000 1.9489 0.6846 0.0284 2.0659 -115.1354 -68.8888 -104.4922 0.6647 5.8232 6.6634 -18.9632 27.2833 -8.3201 0.6647 5.8232 6.6634 -149.9564 -156.0770 -210.4340 -62.3823 -52.0962 -73.1565 -23.4099 0.4678 -91.0512 4.1581 -1008.8868 -4475.1287 -2927.5336 -274.8022 -455.3433 -329.7711 -624.0007 -351.6968 -407.2671 -1011.8765 -628.3829 -1221.4081 -215.9997 -190.5481 -42.0172 GINC-KIMIK6012 EGARCIA 2023-10-16T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1061.4112426 RMSD=1.632e-09 Dipole=-0.1032254,-0.5197553,-1.3593157 Quadrupole=-14.0987001,20.2844565,-6.1857564,0.4941978,4.3294373,4.9540755 PG=C01 [X(C15H21Au1P1)] 0 0.135635 -0.508533 0.310881 0 0.236347 1.472979 0.835089 0 -0.263251 2.486444 -0.011248 0 0.978232 3.432931 -0.696007 0 2.014604 3.315882 -0.362078 0 -0.042378 4.008078 0.190621 0 -0.770763 2.274315 -1.453344 0 -1.754462 2.736398 -1.638863 0 -0.805729 1.211032 -1.73623 0 0.447364 3.035148 -2.069039 0 0.049802 -2.786434 -0.243278 0 0.275709 -3.914436 1.194148 0 -1.536939 -3.312777 -1.014292 0 1.351568 -3.288212 -1.444937 0 2.344158 -3.076712 -1.01496 0 1.267104 -4.365523 -1.667618 0 1.234058 -2.707985 -2.374645 0 1.250311 -3.710681 1.666737 0 0.238077 -4.966499 0.862988 0 -0.522752 -3.729528 1.930832 0 -2.364117 -3.122714 -0.311025 0 -1.501311 -4.387716 -1.26159 0 -1.707835 -2.72783 -1.93261 0 1.136895 2.361894 -2.599468 0 0.210745 3.899912 -2.714132 0 -0.833699 4.630961 -0.246293 0 0.305894 4.330818 1.174112 0 0.843795 1.801855 2.130497 0 0.188917 2.665287 3.050674 0 2.067018 1.192519 2.520964 0 0.746791 2.912921 4.311814 0 -0.783994 3.09297 2.788145 0 2.644406 1.487128 3.760438 0 2.564749 0.506388 1.826365 0 1.982461 2.341661 4.66308 0 0.217147 3.55738 5.021042 0 3.602796 1.034348 4.034908 0 2.422905 2.549001 5.643892