Gaussian 09 18-Jul-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) 455.5645109999999 0 1 AuxInfo=1/0/N:15,18,4,36,38,3,9,8,14,1,2,12,7,40;23,27,31,22;35/E:;(1,2,3);/CRV:1.3,3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;/rA:40nC3C3C3C3HHC3C3CHHCHC3C3HHCHHHP4CHHHCHHHCHHHAuC3HC3HCl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;/rC:.4127,3.2544,1.5708;.0789,1.953,1.1497;-.4641,1.0486,2.0729;-.2967,2.7362,3.8143;-.7602,.0523,1.7577;-.449,3.0339,4.8483;.3629,1.81,-.2966;.4275,.6453,-.975;.9638,4.0647,.4234;2.0531,4.1702,.5144;.55,5.0784,.3798;.614,3.2256,-.8453;1.4549,3.2159,-1.5431;-.6013,3.7871,-1.5746;-.4927,4.2729,-2.8158;.4506,4.253,-3.3563;-1.3464,4.6986,-3.3388;-1.9139,3.792,-.828;-1.8316,4.3249,.1278;-2.7066,4.2635,-1.4168;-2.2262,2.7685,-.5853;-.0479,-3.5471,.298;.3544,-4.7849,-.9993;.2186,-5.801,-.6143;-.2994,-4.6321,-1.8627;1.392,-4.6525,-1.3191;-1.7494,-3.9926,.8324;-1.7926,-5.0438,1.1362;-2.0443,-3.3586,1.6735;-2.4464,-3.8239,.0063;1.0092,-4.0266,1.7229;2.0607,-3.8761,1.4622;.7693,-3.3948,2.5831;.8453,-5.077,1.9853;.1987,-1.3142,-.3747;-.644,1.4438,3.4;-1.0708,.7445,4.1145;.2315,3.6481,2.8947;.4919,4.6565,3.2075;.8245,.8006,-2.7568;/R:/0/N:15,18,23,27,31,4,36,38,3,9,14,1,2,12,7,8,35,40,22/E:(3,4,5)/CRV:1.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-98251.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 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 35 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 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 34.9688527 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 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 18 23 27 31 36 38 5 6 10 11 13 16 17 19 20 21 24 25 26 28 29 30 32 33 34 37 39 22 40 6-311+G(d,p) 35 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 6 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 15 No pseudopotential on this center. 23 6 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 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 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 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 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 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 17 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 40 40 40 1.00e+00 60 F Grimme-D3 -0.0463361686 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 0 455.5645109999999 AuxInfo=1/0/N:15,18,4,36,38,3,9,8,14,1,2,12,7,40;23,27,31,22;35/E:;(1,2,3);/CRV:1.3,3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;/rA:40nC3C3C3C3HHC3C3CHHCHC3C3HHCHHHP4CHHHCHHHCHHHAuC3HC3HCl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;/rC:.4127,3.2544,1.5708;.0789,1.953,1.1497;-.4641,1.0486,2.0729;-.2967,2.7362,3.8143;-.7602,.0523,1.7577;-.449,3.0339,4.8483;.3629,1.81,-.2966;.4275,.6453,-.975;.9638,4.0647,.4234;2.0531,4.1702,.5144;.55,5.0784,.3798;.614,3.2256,-.8453;1.4549,3.2159,-1.5431;-.6013,3.7871,-1.5746;-.4927,4.2729,-2.8158;.4506,4.2531,-3.3563;-1.3464,4.6986,-3.3388;-1.9139,3.792,-.828;-1.8316,4.3249,.1278;-2.7067,4.2635,-1.4168;-2.2262,2.7685,-.5853;-.048,-3.5471,.298;.3544,-4.7849,-.9993;.2186,-5.801,-.6143;-.2994,-4.6321,-1.8627;1.392,-4.6525,-1.3191;-1.7495,-3.9926,.8324;-1.7926,-5.0438,1.1362;-2.0443,-3.3586,1.6735;-2.4464,-3.8238,.0064;1.0092,-4.0266,1.7229;2.0607,-3.8761,1.4622;.7693,-3.3948,2.5831;.8453,-5.077,1.9853;.1987,-1.3143,-.3747;-.644,1.4438,3.4;-1.0708,.7445,4.1145;.2315,3.6481,2.8947;.4919,4.6565,3.2075;.8245,.8006,-2.7568;/R:/0/N:15,18,23,27,31,4,36,38,3,9,14,1,2,12,7,8,35,40,22/E:(3,4,5)/CRV:1.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4 0.000000 1.407910 0.000000 2.426130 1.401786 0.000000 2.409432 2.802607 2.430715 0.000000 3.415260 2.164861 1.086150 3.412851 0.000000 3.396132 3.889326 3.412407 1.086746 4.305628 0.000000 2.361292 1.480866 2.622632 4.265290 2.927715 5.350482 0.000000 3.645347 2.519161 3.201157 5.275810 3.038157 6.354940 1.349455 0.000000 1.508853 2.401987 3.722354 3.853812 4.566374 4.757976 2.441912 3.733025 0.000000 2.155308 3.035896 4.302191 4.297346 5.139785 5.131711 3.014082 4.157615 1.098159 0.000000 2.182746 3.253092 4.487075 4.242545 5.373744 5.014623 3.342832 4.637092 1.095765 1.761287 0.000000 2.424592 2.426072 3.797000 4.772934 4.328312 5.795184 1.538825 2.590317 1.560782 2.193631 2.222038 0.000000 3.283914 3.277119 4.631947 5.656918 5.080421 6.671518 2.173141 2.825954 2.197537 2.345677 2.825832 1.092818 0.000000 3.347438 3.353861 4.563116 5.498869 5.007850 6.468737 2.543983 3.359912 2.553198 3.399516 2.610063 1.524515 2.134357 0.000000 4.593427 4.629699 5.856288 6.808743 6.229175 7.763815 3.625503 4.170708 3.557790 4.193158 3.456593 2.490917 2.555469 1.337344 0.000000 5.027360 5.072663 6.370265 7.367262 6.727949 8.343328 3.916292 4.322796 3.819038 4.190132 3.827379 2.717949 2.317722 2.120842 1.087330 0.000000 5.411447 5.451240 6.586838 7.491299 6.921424 8.402699 4.529922 5.016288 4.460170 5.165550 4.191429 3.497161 3.642813 2.120905 1.087842 1.851466 0.000000 3.384729 3.356268 4.247712 5.028052 4.690681 5.911145 3.065054 3.924993 3.149889 4.205040 3.030607 2.590632 3.491758 1.510060 2.490484 3.492202 2.729089 0.000000 2.874887 3.212478 4.048084 4.297667 4.696759 5.085401 3.364616 4.456383 2.823007 3.906942 2.510656 2.852413 3.850110 2.168187 3.234285 4.165635 3.520302 1.097467 0.000000 4.435588 4.436754 5.248086 5.958630 5.621468 6.772079 4.086168 4.807256 4.110757 5.137466 3.807577 3.525691 4.293271 2.164305 2.618932 3.705358 2.394476 1.094282 1.776360 0.000000 3.442209 2.998156 3.623378 4.804245 3.875143 5.723062 2.775919 3.420837 3.588048 4.635390 3.738277 2.888507 3.829941 2.157922 3.200561 4.128860 3.475781 1.097286 1.756925 1.776904 0.000000 6.934849 5.567124 4.944113 7.204575 3.948894 8.010965 5.405677 4.407144 7.679748 8.001098 8.646568 6.900381 7.168397 7.589703 8.428881 8.628117 9.105134 7.655843 8.073328 8.427047 6.738810 0.000000 8.440302 7.077705 6.643693 8.953306 5.678221 9.796622 6.632282 5.430756 8.983917 9.239618 9.961149 8.016230 8.094382 8.644304 9.276907 9.340717 9.914759 8.873428 9.435970 9.561299 7.992782 1.837685 0.000000 9.317298 7.953380 7.389503 9.631285 6.391067 10.408704 7.619042 6.459776 9.948065 10.201173 10.929732 9.038255 9.148497 9.670918 10.336158 10.423827 10.959633 9.829491 10.357991 10.511706 8.911454 2.446107 1.095055 0.000000 8.630924 7.251352 6.912830 9.301644 5.938333 10.189608 6.662804 5.400719 9.080573 9.416257 10.002214 7.975844 8.048028 8.429590 8.957969 9.040997 9.504594 8.639616 9.302589 9.226388 7.753272 2.430886 1.093748 1.786944 0.000000 8.475213 7.173031 6.888673 9.154044 6.019475 10.025328 6.623374 5.395877 8.899966 9.035431 9.913899 7.930648 7.871816 8.675602 9.244200 9.183972 9.950927 9.081837 9.647747 9.813463 8.288602 2.431118 1.093766 1.786769 1.776723 0.000000 7.598598 6.228488 5.348376 7.501913 4.265679 8.196962 6.277533 5.432869 8.511677 9.010620 9.368838 7.778391 8.238496 8.224092 9.121794 9.506603 9.648718 7.961389 8.347680 8.610381 6.924535 1.838244 2.899840 3.039156 3.126512 3.864309 0.000000 8.597203 7.242817 6.305563 8.362870 5.236625 8.990737 7.326303 6.461620 9.543078 10.003678 10.417237 8.837531 9.270793 9.314128 10.203405 10.566271 10.730293 9.052299 9.422882 9.694318 8.011446 2.446781 3.039333 2.771816 3.375352 4.040255 1.095091 0.000000 7.055361 5.744144 4.698929 6.691993 3.645519 7.313515 6.032444 5.399570 8.106511 8.649488 8.921099 7.534070 8.112577 7.980768 8.988892 9.458281 9.514580 7.576581 7.840245 8.251338 6.532651 2.431655 3.864217 4.039843 4.143824 4.736867 1.093808 1.786618 0.000000 7.792490 6.407542 5.651647 7.883865 4.575470 8.629153 6.302757 5.403310 8.604192 9.187371 9.400402 7.732170 8.196247 7.989397 8.794245 9.216067 9.221276 7.679886 8.172801 8.215764 6.622476 2.431893 3.127206 3.375875 2.959082 4.144450 1.093837 1.786702 1.776918 0.000000 7.306899 6.078604 5.296296 7.198173 4.446242 7.857732 6.209845 5.426212 8.195043 8.350836 9.214921 7.703658 7.957288 8.632564 9.577959 9.729453 10.358483 8.728219 8.964447 9.612040 7.872017 1.837943 2.900816 3.039176 3.864765 3.129299 2.899076 3.038013 3.126146 3.863814 0.000000 7.319208 6.164699 5.567804 7.403492 4.845308 8.093943 6.189324 5.389830 8.083167 8.101867 9.145266 7.606032 7.726213 8.662162 9.551296 9.586060 10.401083 8.935432 9.175316 9.862533 8.168244 2.431081 3.129966 3.377979 4.146941 2.964093 3.863651 4.039601 4.142926 4.736696 1.093754 0.000000 6.735237 5.579464 4.639585 6.343595 3.860431 6.924124 5.962226 5.394384 7.768250 7.947100 8.757712 7.457079 7.822822 8.410986 9.462263 9.688489 10.249257 8.395531 8.508017 9.312951 7.549675 2.431580 3.864971 4.039331 4.736883 4.146877 3.125090 3.372797 2.957165 4.142923 1.093833 1.776472 0.000000 8.352873 7.120864 6.264631 8.105235 5.379497 8.698159 7.271255 6.456233 9.274887 9.440987 10.285743 8.774937 9.032881 9.661171 10.595369 10.758158 11.345115 9.704999 9.950451 10.556337 8.808736 2.446549 3.038833 2.770397 4.039289 3.376145 3.039415 2.771439 3.376421 4.040044 1.095047 1.786934 1.786838 0.000000 4.970194 3.607374 3.465978 5.847986 2.708141 6.826816 3.129581 2.062201 5.491384 5.857334 6.446576 4.583077 4.844104 5.301303 6.136246 6.320456 6.879492 5.544568 6.014521 6.374836 4.753224 2.344974 3.529856 4.493195 3.670248 3.668783 3.525005 4.489734 3.661280 3.665997 3.523296 3.661182 3.660940 4.488423 0.000000 2.782281 2.417847 1.396391 1.400873 2.155688 2.159598 3.848822 4.574615 4.279509 4.799385 4.874231 4.772881 5.655152 5.499097 6.831112 7.398497 7.516575 5.000335 4.518689 5.950441 4.487923 5.906522 7.690769 8.327436 8.045637 7.973743 6.113047 6.966558 5.291918 6.520259 5.955700 6.274676 5.106538 6.836661 4.750303 0.000000 3.869249 3.401861 2.151511 2.157806 2.475907 2.483205 4.759130 5.306461 5.365390 5.869806 5.946294 5.796077 6.670546 6.468717 7.798343 8.392705 8.441740 5.867467 5.412214 6.756909 5.245983 5.833506 7.665296 8.177272 8.076538 8.044698 5.802851 6.549452 4.872509 6.295952 5.727889 6.179849 4.781709 6.488009 5.099298 1.087054 0.000000 1.393063 2.437526 2.813608 1.398703 3.899486 2.158050 3.685130 4.902037 2.610902 3.042419 2.910673 3.783140 4.623623 4.548326 5.790076 6.283964 6.515301 4.299063 3.517066 5.253608 4.350232 7.654532 9.289460 10.079627 9.564364 9.381000 8.158283 9.096059 7.467512 8.446505 7.802445 7.874721 7.070285 8.793800 5.942619 2.425048 3.408081 0.000000 2.156674 3.422587 3.901061 2.162885 4.986864 2.492169 4.516419 5.795494 2.885109 3.150600 2.859614 4.299695 5.056820 4.981900 6.115331 6.576265 6.799605 4.777113 3.872071 5.636443 5.033740 8.721037 10.337179 11.137383 10.611919 10.390331 9.245143 10.178698 8.545606 9.528795 8.824265 8.849444 8.080296 9.816326 6.969097 3.413090 4.309187 1.087489 0.000000 4.991840 4.140625 5.004773 6.941416 4.842755 8.027925 2.698986 1.832046 4.559352 4.854341 5.311573 3.095011 2.775593 3.514258 3.714223 3.524010 4.499542 4.490837 5.272265 5.124109 4.230236 5.384730 5.874304 6.966955 5.619345 5.667924 6.517824 7.494141 6.719806 6.302311 6.588143 6.418669 6.791066 7.552097 3.246347 6.362155 7.128154 6.356044 7.109980 0.000000 0.3807445 0.1508475 0.1180901 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= 588 588 588 588 588 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1558.77525005430 -1559.17718525526 -0.401935200956 -1559.93165583303 -0.754470577770 -1559.95432937740 -0.022673544365 -1559.98752170449 -0.033192327093 -1559.98866825045 -0.001146545959 -1559.98879570294 -0.000127452490 -1559.98880709306 -0.000011390121 -1559.98880916061 -0.000002067552 -1559.98880928700 -0.000000126387 -1559.98880930264 -0.000000015643 -1559.98880930361 -0.000000000971 -1559.98880930371 -0.000000000101 -1559.98880930388 -0.000000000168 -1559.98880930384 0.000000000038 -1559.98880930 15 1.464980225655e+03 -7.315304286919e+03 2.449702645668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1096175 IEndB= 1096175 NGot= 5502926848 MDV= 5502201934 LenX= 5502201934 LenY= 5501847314 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. PT3404.100S 2023-07-18T11:31:21.000 -10.18476 -10.18204 -10.18189 -10.18179 -10.18021 -10.17848 -10.17727 -10.17655 -10.17585 -10.17538 -10.17444 -10.16094 -10.15369 -9.44443 -7.20811 -7.19998 -7.19922 -6.58780 -4.74888 -4.74887 -4.74630 -4.16075 -2.34877 -2.32771 -2.32736 -0.88148 -0.84029 -0.81977 -0.79094 -0.78342 -0.76195 -0.71638 -0.71251 -0.71241 -0.70961 -0.68394 -0.62962 -0.61760 -0.58059 -0.56950 -0.53978 -0.52461 -0.48054 -0.47496 -0.46938 -0.46452 -0.45235 -0.44791 -0.44771 -0.43577 -0.43173 -0.42357 -0.42164 -0.42142 -0.41137 -0.40679 -0.40308 -0.39706 -0.37711 -0.37326 -0.36826 -0.36378 -0.36205 -0.35382 -0.35315 -0.34773 -0.33710 -0.33203 -0.31650 -0.31184 -0.30781 -0.30069 -0.29933 -0.28181 -0.27512 -0.26053 -0.24905 -0.23719 -0.21067 -0.04782 -0.02182 -0.01450 -0.01009 -0.00941 0.00291 0.00556 0.01332 0.01755 0.02224 0.02583 0.03296 0.03611 0.03680 0.03886 0.04199 0.04361 0.04492 0.04930 0.05392 0.05534 0.05803 0.06310 0.06381 0.06984 0.07218 0.07326 0.08003 0.08334 0.08591 0.09057 0.09346 0.09563 0.09675 0.09999 0.10390 0.10485 0.10697 0.11188 0.11469 0.11667 0.11910 0.12004 0.12275 0.12660 0.13044 0.13297 0.13592 0.14141 0.14429 0.14483 0.14728 0.15179 0.15355 0.15426 0.15634 0.15844 0.16203 0.16542 0.17214 0.17358 0.17573 0.17876 0.17942 0.18502 0.18695 0.18982 0.19169 0.19508 0.19984 0.20137 0.20298 0.20713 0.21237 0.21540 0.21749 0.22166 0.22261 0.22584 0.22750 0.22940 0.23402 0.23688 0.23749 0.24312 0.24622 0.24901 0.25379 0.25727 0.26184 0.26527 0.26616 0.27078 0.27352 0.27835 0.28294 0.28632 0.29211 0.29476 0.29936 0.30047 0.30164 0.30562 0.31003 0.31524 0.31764 0.31829 0.32427 0.32835 0.32967 0.33307 0.33858 0.34385 0.34542 0.35576 0.36783 0.37180 0.37522 0.38139 0.38504 0.40273 0.40501 0.40639 0.41277 0.41856 0.42189 0.43210 0.45036 0.45981 0.47550 0.49354 0.49599 0.50103 0.50911 0.51390 0.51522 0.52129 0.52292 0.52582 0.53134 0.53766 0.54188 0.54554 0.54856 0.55371 0.55777 0.56388 0.57243 0.57806 0.58143 0.58504 0.59253 0.60664 0.60838 0.61660 0.62528 0.63040 0.63344 0.63429 0.64554 0.64634 0.65162 0.65324 0.65726 0.66304 0.66538 0.66921 0.67137 0.67695 0.68498 0.68844 0.69439 0.69929 0.70539 0.70825 0.71044 0.71564 0.72068 0.73093 0.73414 0.73635 0.74105 0.74527 0.74644 0.75006 0.75502 0.75792 0.77116 0.78007 0.78464 0.79148 0.79708 0.80452 0.81237 0.81902 0.82864 0.83521 0.83841 0.84507 0.85306 0.85448 0.87032 0.87352 0.88312 0.88800 0.90200 0.90399 0.90967 0.92518 0.92642 0.94313 0.94538 0.95476 0.96337 0.96635 0.97233 0.97351 0.98815 0.99341 1.00011 1.01177 1.02506 1.03015 1.03737 1.04293 1.04819 1.05888 1.07981 1.09014 1.09232 1.09765 1.10330 1.10753 1.11447 1.13091 1.13299 1.14935 1.15086 1.17999 1.21412 1.22217 1.23288 1.23513 1.25717 1.26016 1.27750 1.31320 1.32665 1.34635 1.35771 1.36899 1.38942 1.40486 1.41603 1.43381 1.43725 1.44060 1.44400 1.45204 1.46354 1.47332 1.48036 1.49777 1.51663 1.52249 1.53304 1.55486 1.55814 1.56441 1.56634 1.57042 1.57103 1.57304 1.57809 1.58655 1.58770 1.58964 1.59677 1.59928 1.60720 1.61816 1.63036 1.64299 1.64519 1.65138 1.65620 1.66057 1.67286 1.68185 1.69096 1.70687 1.72118 1.72591 1.72933 1.73279 1.74027 1.75342 1.75718 1.76434 1.77491 1.78073 1.79708 1.80638 1.81293 1.82099 1.82420 1.82864 1.84843 1.85391 1.87500 1.88784 1.89680 1.90090 1.91317 1.91743 1.93621 1.93717 1.94866 1.96012 1.96689 1.97827 1.98327 2.00741 2.00921 2.01943 2.02192 2.02574 2.03743 2.04087 2.05263 2.06844 2.09057 2.09981 2.12035 2.14029 2.14770 2.15137 2.16825 2.17196 2.18847 2.22374 2.22453 2.22983 2.23385 2.24078 2.27178 2.28498 2.30230 2.30562 2.31939 2.33100 2.35046 2.38513 2.40213 2.40368 2.42165 2.43312 2.43492 2.44077 2.44269 2.44571 2.45908 2.48190 2.48805 2.48989 2.49631 2.50022 2.50882 2.51702 2.51846 2.52367 2.55033 2.56516 2.57459 2.58242 2.59228 2.60058 2.61417 2.62404 2.64299 2.64888 2.65491 2.65999 2.67056 2.68912 2.69310 2.69550 2.70551 2.72333 2.73950 2.74569 2.75601 2.77046 2.77944 2.78949 2.80409 2.80576 2.83153 2.83398 2.84888 2.85396 2.86962 2.88669 2.90972 2.91577 2.92098 2.93529 2.95386 2.96184 2.97199 2.98426 2.98840 3.00673 3.03750 3.05153 3.09621 3.12822 3.13631 3.15887 3.18324 3.19049 3.23321 3.26718 3.28075 3.28608 3.33697 3.36965 3.40489 3.41265 3.42724 3.49421 3.55468 3.59368 3.65743 3.67184 3.70313 3.72588 3.72976 3.75140 3.75418 3.76355 3.76985 3.78367 3.80254 3.82351 3.86687 4.02927 4.04914 4.11202 4.17133 4.20130 4.30771 4.32685 4.36791 4.47735 4.85141 7.18227 9.82205 14.00662 14.01543 14.10417 23.53001 23.67689 23.74673 23.87643 23.91601 23.91947 23.92686 23.93653 23.96389 23.98299 24.00692 24.06877 24.09642 24.17429 24.18293 24.26630 25.94298 26.29704 26.60557 43.72769 43.81306 44.03729 88.06375 163.35691 215.82222 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 C C C C H H C C C H H C H C C H H C H H H P C H H H C H H H C H H H Au C H C H Cl 0.339943 0.134553 -0.119948 -0.231136 0.149920 0.140694 0.398643 -1.072083 -1.232815 0.176691 0.171977 -0.061994 0.141440 0.372864 -0.510275 0.125522 0.125990 -0.657384 0.162689 0.145295 0.163285 0.626802 -0.650525 0.181960 0.203674 0.204293 -0.719922 0.183341 0.202721 0.208670 -0.719703 0.208138 0.203567 0.183684 0.512749 -0.247680 0.138367 -0.250991 0.132516 0.534469 0.00000 -1.3095 -9.1291 4.8820 10.4350 -147.4858 -107.9733 -153.0001 2.9011 0.6183 0.0297 -11.3327 28.1798 -16.8471 2.9011 0.6183 0.0297 -3.1838 -345.2441 3.5940 5.3890 -74.0510 -20.3816 -14.6538 -74.9144 19.0367 4.2622 -788.4075 -7488.7462 -3085.8612 68.8454 106.4547 114.1161 106.1814 52.2279 97.0738 -1445.3911 -680.1797 -1810.4869 -21.6708 55.5867 20.7588 GINC-KIMIK6010 EGARCIA 2023-07-18T00:00:00.000 0 single point 0 1 Version=EM64L-G09RevD.01 HF=-1559.9888093 RMSD=5.225e-09 Dipole=-0.5152016,-3.5916489,1.9207408 Quadrupole=-8.4255931,20.9509636,-12.5253706,2.1568921,0.4597122,0.0221061 PG=C01 [X(C16H21Au1Cl1P1)] 0 0.412709 3.254365 1.570765 0 0.078914 1.953022 1.149698 0 -0.464095 1.048642 2.072867 0 -0.29673 2.736161 3.814316 0 -0.760208 0.052286 1.757728 0 -0.449033 3.033851 4.848338 0 0.362932 1.81004 -0.296626 0 0.427516 0.645305 -0.975043 0 0.963799 4.064676 0.423449 0 2.053084 4.170176 0.514444 0 0.550033 5.078377 0.379756 0 0.613987 3.225641 -0.845287 0 1.45491 3.215857 -1.543143 0 -0.601335 3.787124 -1.574585 0 -0.492737 4.272893 -2.815844 0 0.450581 4.253055 -3.356256 0 -1.346391 4.6986 -3.338768 0 -1.913923 3.791988 -0.828013 0 -1.831604 4.324891 0.127849 0 -2.706653 4.263527 -1.416812 0 -2.226238 2.768469 -0.585312 0 -0.047951 -3.547101 0.297979 0 0.3544 -4.784904 -0.999342 0 0.218604 -5.801007 -0.614323 0 -0.299435 -4.632129 -1.862733 0 1.391962 -4.652519 -1.319129 0 -1.749452 -3.992601 0.832361 0 -1.792643 -5.043798 1.136243 0 -2.044306 -3.35855 1.673465 0 -2.446381 -3.823849 0.006351 0 1.009235 -4.026553 1.722942 0 2.060737 -3.876064 1.462184 0 0.769262 -3.394813 2.583051 0 0.845319 -5.07699 1.985317 0 0.198666 -1.314252 -0.374679 0 -0.643979 1.443781 3.40005 0 -1.070762 0.744462 4.11454 0 0.231487 3.648099 2.894682 0 0.491919 4.656543 3.207489 0 0.824492 0.800592 -2.756809