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) 460.1323109999999 0 1 AuxInfo=1/0/N:41,15,19,46,37,4,3,39,7,9,8,2,1,12,14,45;24,28,32,23;36/E:(2,3);(1,2,3);/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3;;/rA:49nC3C3C3C3HHC3C3CHHCHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHHHOCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;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;s41;s14;s45;s46;s46;s46;/rC:2.1645,-1.9896,.3059;.8623,-1.6538,-.1297;.0072,-2.7037,-.5151;1.704,-4.3539,-.0163;-.995,-2.4646,-.8648;2.0324,-5.3891,.0286;.4429,-.2288,-.161;1.3975,.7463,-.2309;3.0645,-.8536,.702;2.7967,-.5185,1.7169;4.1091,-1.1697,.7245;2.885,.3293,-.2708;3.0816,-.0607,-1.2846;4.0162,1.3872,-.0555;4.0274,1.9548,1.372;4.7487,2.7729,1.4692;4.2876,1.1819,2.1008;3.0422,2.3474,1.6366;4.0089,2.5162,-1.1017;4.9939,2.9933,-1.1325;3.285,3.2995,-.8752;3.7955,2.1169,-2.0988;-3.9217,.5761,.1307;-4.4165,1.6145,1.5672;-5.5029,1.7523,1.5894;-3.928,2.5908,1.4966;-4.0933,1.1299,2.4931;-4.6698,1.4404,-1.3114;-5.7437,1.5917,-1.1588;-4.5119,.8432,-2.2143;-4.1821,2.4104,-1.4462;-4.9496,-.9384,.3147;-4.6441,-1.4767,1.2167;-4.7942,-1.5908,-.5495;-6.0111,-.6785,.3878;-1.6043,.1693,-.0506;.4197,-4.0367,-.4651;-.2621,-4.8251,-.7746;2.5692,-3.3242,.366;3.5755,-3.5581,.7084;1.0041,2.198,-.3911;-.0774,2.3117,-.2697;1.4917,2.8609,.3324;1.2636,2.5732,-1.3901;5.2097,.5946,-.3153;6.4543,1.1021,.125;6.5487,1.0962,1.22;7.2183,.4389,-.2917;6.6546,2.123,-.2319;/R:/0/N:41,15,19,46,24,28,32,4,37,39,3,9,8,1,2,12,7,14,36,45,23/E:(2,3)(5,6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,19.2,21.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-98726.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 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 1 1 1 16 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 1.0078250 1.0078250 1.0078250 15.9949146 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 1 1 1 0 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 (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 46 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 42 43 44 47 48 49 23 45 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 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 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 49 49 49 1.00e+00 60 F Grimme-D3 -0.0558009033 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 0 460.1323109999999 AuxInfo=1/0/N:41,15,19,46,37,4,3,39,7,9,8,2,1,12,14,45;24,28,32,23;36/E:(2,3);(1,2,3);/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3;;/rA:49nC3C3C3C3HHC3C3CHHCHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHHHOCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;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;s41;s14;s45;s46;s46;s46;/rC:2.1645,-1.9896,.3059;.8623,-1.6538,-.1297;.0072,-2.7037,-.5151;1.704,-4.3539,-.0163;-.995,-2.4647,-.8648;2.0324,-5.3891,.0286;.4429,-.2288,-.1609;1.3975,.7463,-.2309;3.0645,-.8536,.702;2.7967,-.5185,1.7169;4.1091,-1.1697,.7245;2.885,.3293,-.2708;3.0816,-.0607,-1.2846;4.0162,1.3872,-.0555;4.0273,1.9548,1.372;4.7487,2.773,1.4692;4.2876,1.1819,2.1008;3.0422,2.3474,1.6366;4.0089,2.5163,-1.1017;4.9939,2.9933,-1.1325;3.285,3.2995,-.8752;3.7955,2.1169,-2.0988;-3.9217,.5761,.1307;-4.4165,1.6145,1.5672;-5.5029,1.7523,1.5894;-3.928,2.5908,1.4966;-4.0933,1.1299,2.4931;-4.6698,1.4404,-1.3114;-5.7437,1.5917,-1.1588;-4.5119,.8432,-2.2143;-4.1821,2.4104,-1.4462;-4.9496,-.9384,.3147;-4.6441,-1.4767,1.2167;-4.7942,-1.5908,-.5495;-6.0111,-.6785,.3878;-1.6043,.1693,-.0506;.4197,-4.0367,-.4651;-.2621,-4.8251,-.7746;2.5692,-3.3242,.366;3.5755,-3.5581,.7084;1.0041,2.198,-.3911;-.0774,2.3117,-.2697;1.4917,2.8608,.3324;1.2636,2.5732,-1.3901;5.2097,.5946,-.3153;6.4543,1.1021,.1251;6.5487,1.0962,1.22;7.2183,.4389,-.2917;6.6546,2.123,-.2319;/R:/0/N:41,15,19,46,24,28,32,4,37,39,3,9,8,1,2,12,7,14,36,45,23/E:(2,3)(5,6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,19.2,21.4 0.000000 1.413535 0.000000 2.416150 1.407868 0.000000 2.430129 2.830452 2.418822 0.000000 3.402667 2.155765 1.088013 3.401940 0.000000 3.413322 3.917451 3.407075 1.087010 4.302947 0.000000 2.506404 1.485752 2.537792 4.315904 2.749864 5.402839 0.000000 2.891678 2.461146 3.730471 5.113882 4.054111 6.173634 1.366361 0.000000 1.502530 2.486314 3.775128 3.823499 4.640016 4.699974 2.829799 2.491786 0.000000 2.134182 2.905245 4.187851 4.348342 4.982862 5.211258 3.024944 2.711321 1.101799 0.000000 2.151560 3.392002 4.551440 4.058652 5.500397 4.754014 3.887181 3.454967 1.091618 1.769587 0.000000 2.495860 2.836181 4.188166 4.836515 4.817995 5.789388 2.507439 1.545373 1.542047 2.162762 2.176267 0.000000 2.663045 2.966019 4.126746 4.683804 4.751214 5.587272 2.872915 2.144292 2.139078 3.049539 2.514359 1.103870 0.000000 3.868119 4.381775 5.746190 6.189319 6.372052 7.061216 3.923092 2.701671 2.549611 2.874029 2.674809 1.563659 2.116706 0.000000 4.490581 5.029361 6.436187 6.864748 7.053947 7.727704 4.468357 3.308456 3.043497 2.784000 3.191914 2.577980 3.466123 1.536213 0.000000 5.541989 6.103813 7.510869 7.891056 8.115995 8.721977 5.496149 4.269446 4.071457 3.834754 4.063012 3.531626 4.288587 2.186675 1.095064 0.000000 4.217593 4.974844 6.345324 6.465482 7.070906 7.249721 4.678394 3.738895 2.756045 2.293857 2.730584 2.884220 3.802518 2.182921 1.093689 1.772791 0.000000 4.620710 4.886861 6.273354 7.030648 6.761023 7.966104 4.077313 2.959086 3.334698 2.877505 3.786837 2.781306 3.786018 2.175715 1.093005 1.766686 1.767713 0.000000 5.068159 5.313672 6.603467 7.327299 7.064276 8.226718 4.597443 3.272686 3.937132 4.315498 4.114740 2.595412 2.744781 1.539287 2.536677 2.687513 3.480491 2.908843 0.000000 5.907968 6.298486 7.596324 8.127125 8.107217 8.965669 5.660128 4.335428 4.678278 5.027849 4.643432 3.505227 3.606455 2.166895 2.878389 2.622498 3.772757 3.448798 1.094864 0.000000 5.534071 5.564253 6.849302 7.862065 7.179424 8.824881 4.586601 3.239889 4.447989 4.640541 4.817887 3.057364 3.391180 2.205349 2.721983 2.813492 3.787572 2.697159 1.090347 1.755065 0.000000 5.030598 5.167153 6.332300 7.112144 6.742557 7.998448 4.527421 3.334411 4.147662 4.743717 4.344119 2.714077 2.431982 2.180966 3.482360 3.750999 4.330489 3.817629 1.095136 1.771449 1.776668 0.000000 6.607176 5.284600 5.158522 7.481568 4.336201 8.428800 4.447782 5.334142 7.153833 6.989306 8.239789 6.822962 7.173213 7.981342 8.162640 9.043947 8.464106 7.341736 8.256922 9.323388 7.769504 8.179204 0.000000 7.608528 6.436402 6.523197 8.694191 5.853257 9.643948 5.477075 6.147273 7.925000 7.523437 9.008230 7.638167 8.195174 8.590364 8.452958 9.238624 8.731207 7.494954 8.883856 9.886569 8.253325 9.007130 1.840265 0.000000 8.627721 7.421099 7.392290 9.581337 6.642789 10.498364 6.507016 7.206961 8.998804 8.605555 10.083495 8.708710 9.232588 9.667011 9.534870 10.302959 9.820457 8.565931 9.914595 10.914699 9.257157 10.009761 2.451814 1.095317 0.000000 7.714729 6.603752 6.896770 9.068471 6.303716 10.067813 5.459254 5.894712 7.835261 7.412038 8.906952 7.392948 7.993833 8.183406 7.981755 8.678685 8.357482 6.975914 8.351743 9.309935 7.625991 8.532564 2.434120 1.093955 1.786580 0.000000 7.326328 6.259914 6.368694 8.365246 5.813421 9.278754 5.428416 6.141328 7.640466 7.126826 8.700352 7.548301 8.195637 8.504405 8.239075 9.051449 8.390287 7.289130 8.971620 9.959619 8.395953 9.181124 2.432530 1.093941 1.786353 1.776109 0.000000 7.815885 6.447878 6.299400 8.710672 5.380841 9.662155 5.499983 6.201681 8.314795 8.291924 9.382257 7.706610 7.895467 8.776425 9.116208 9.910337 9.588801 8.305919 8.747585 9.789243 8.180764 8.528646 1.840251 2.894952 3.034143 3.123898 3.860494 0.000000 8.804027 7.431853 7.206815 9.598069 6.252280 10.517089 6.525705 7.250693 9.328848 9.255336 10.404366 8.765667 8.979599 9.824189 10.100052 10.880846 10.555632 9.250870 9.796502 10.828725 9.193217 9.599776 2.452396 3.032026 2.763427 3.368466 4.034111 1.095237 0.000000 7.677928 6.281981 5.990868 8.395104 5.013189 9.311287 5.469555 6.234126 8.293760 8.409753 9.327947 7.665215 7.703481 8.813894 9.328254 10.151402 9.806462 8.611453 8.754495 9.805789 8.283660 8.405273 2.432820 3.860462 4.034361 4.143166 4.734652 1.093945 1.786458 0.000000 7.918958 6.610447 6.676239 9.080000 5.853415 10.081069 5.478036 5.947975 8.233030 8.202913 9.288391 7.460350 7.674298 8.378141 8.691705 9.401636 9.264315 7.854889 8.198937 9.199850 7.541534 8.009624 2.432981 3.125542 3.375282 2.959329 4.143217 1.093991 1.786484 1.776180 0.000000 7.191354 5.872665 5.326828 7.486328 4.399986 8.284856 5.459813 6.589521 8.023959 7.883390 9.070976 7.958101 8.235872 9.269902 9.490779 10.448189 9.644336 8.741495 9.705462 10.790096 9.337315 9.572735 1.839651 2.893159 3.028335 3.859557 3.123593 2.895120 3.033709 3.124332 3.860678 0.000000 6.888333 5.671406 5.112659 7.077863 4.315633 7.829023 5.415995 6.598324 7.750866 7.518869 8.772425 7.884262 8.243100 9.209801 9.327017 10.312500 9.360863 8.595310 9.807790 10.880723 9.489950 9.753637 2.432144 3.119338 3.361970 4.139552 2.954157 3.860324 4.033311 4.143807 4.734414 1.093961 0.000000 7.022397 5.672447 4.928833 7.081326 3.911168 7.833506 5.425264 6.625737 7.991837 7.994248 9.003878 7.920510 8.056700 9.313161 9.699650 10.685701 9.858598 9.038691 9.729687 10.824044 9.449592 9.483134 2.432965 3.859654 4.031530 4.735268 4.141402 3.127977 3.376509 2.962287 4.145872 1.093911 1.776308 0.000000 8.280410 6.961513 6.413757 8.555298 5.469957 9.328213 6.492887 7.569647 9.082723 8.908908 10.137709 8.977167 9.265858 10.247401 10.424640 11.351419 10.604679 9.626935 10.621901 11.700535 10.190057 10.496013 2.450668 3.031773 2.758796 4.032025 3.373537 3.029290 2.759976 3.366571 4.031182 1.095236 1.786859 1.786491 0.000000 4.357954 3.068279 3.326721 5.604009 2.823453 6.642867 2.088509 3.062042 4.838457 4.792253 5.919201 4.497539 4.851159 5.750904 6.076779 7.032013 6.353639 5.401932 6.174203 7.258190 5.863753 6.094760 2.359778 3.551642 4.516000 3.695588 3.686236 3.550013 4.515109 3.686450 3.689939 3.542848 3.681819 3.677270 4.508954 0.000000 2.798060 2.446721 1.396201 1.396919 2.152261 2.161851 3.820040 4.887524 4.299932 4.773752 4.821488 5.017711 4.854498 6.520804 7.231035 8.297763 6.984163 7.214651 7.498567 8.413626 7.886593 7.206383 6.362385 7.710680 8.532863 8.165462 7.470720 7.524470 8.375396 7.154967 7.981505 6.247941 5.918083 5.759704 7.304734 4.686004 0.000000 3.885355 3.426006 2.154109 2.159316 2.473253 2.495611 4.690368 5.838734 5.387044 5.840453 5.892156 6.060242 5.843021 7.577201 8.305112 9.374106 8.065537 8.256979 8.499673 9.427693 8.865808 8.149228 6.586711 8.013196 8.735904 8.578662 7.798599 7.679364 8.448115 7.229323 8.256540 6.185911 5.863330 5.572361 7.182999 5.222059 1.087349 0.000000 1.395830 2.439062 2.779374 1.398241 3.867375 2.160095 3.792040 4.277596 2.542045 3.122221 2.672401 3.721989 3.692895 4.946546 5.568263 6.568262 5.125155 5.831346 6.191719 6.930723 6.776901 6.097939 7.576163 8.639015 9.613783 8.858830 8.291660 8.827084 9.777259 8.612005 9.041553 7.888386 7.494513 7.619848 8.978877 5.458541 2.412203 3.401507 0.000000 2.147787 3.419031 3.867739 2.158947 4.955740 2.489153 4.653229 4.914648 2.752356 3.295860 2.447349 4.067871 4.055582 5.023301 5.571033 6.483624 4.991353 6.001721 6.353101 6.951351 7.044087 6.335205 8.580936 9.558503 10.554287 9.733102 9.163667 9.851352 10.809916 9.660199 10.022280 8.927215 8.494224 8.689324 10.014820 6.426483 3.400760 4.304881 1.088397 0.000000 4.400998 3.863323 5.003657 6.599825 5.095231 7.667996 2.501527 1.512580 3.840901 3.877687 4.714557 2.654082 3.196259 3.137255 3.508215 4.220540 4.245391 2.878862 3.103964 4.135213 2.578744 3.273278 5.212172 5.792993 6.816345 5.295698 5.953466 5.797773 6.818420 5.965444 5.296776 6.766322 6.927593 6.928276 7.621989 3.322002 6.262483 7.146696 5.789401 6.399506 0.000000 4.884560 4.077771 5.022166 6.904167 4.899973 7.990173 2.595573 2.151096 4.564541 4.496340 5.534936 3.564481 4.078920 4.202106 4.435260 5.150490 5.094030 3.656146 4.175094 5.189065 3.556385 4.287471 4.236917 4.763230 5.762425 4.245666 5.015760 4.788977 5.780704 5.059942 4.271173 5.885918 6.116928 6.128316 6.677041 2.639980 6.370826 7.157064 6.258715 6.982465 1.094230 0.000000 4.896992 4.581690 5.821214 7.226263 5.998131 8.273236 3.299917 2.190300 4.050613 3.878130 4.821818 2.951904 3.698356 2.948724 2.886402 3.450808 3.709893 2.090180 2.917438 3.798492 2.206013 3.430967 5.879242 6.163191 7.192586 5.549964 6.233563 6.533248 7.495730 6.826411 5.963114 7.478348 7.566013 7.752894 8.295906 4.120233 7.025745 7.960877 6.278248 6.759169 1.095666 1.768074 0.000000 4.950508 4.429149 5.494552 7.075693 5.545888 8.124161 3.167920 2.167791 4.400372 4.643545 5.155366 2.986096 3.202139 3.280942 3.956040 4.512394 4.823579 3.517936 2.760989 3.762697 2.208825 2.668486 5.760935 6.475193 7.438861 5.940275 6.771936 6.041027 7.079502 6.085121 5.448442 7.337720 7.622216 7.398785 8.164285 3.974651 6.727420 7.579030 6.290254 6.880495 1.098220 1.766869 1.761202 0.000000 4.041930 4.897855 6.163133 6.071762 6.939599 6.783633 4.839788 3.816146 2.780964 3.345338 2.324848 2.340182 2.428437 1.456114 2.468845 2.853509 2.651907 3.403003 2.398579 2.543276 3.366707 2.738341 9.142248 9.861396 10.941987 9.527122 9.732381 9.965487 11.030984 9.908443 9.632351 10.293609 10.184983 10.242458 11.314601 6.832357 6.664434 7.715215 4.774181 4.578540 4.501478 5.559095 4.402145 4.543316 0.000000 5.290939 6.239391 7.513921 7.235542 8.318221 7.854817 6.163577 5.081807 3.955768 4.305622 3.319643 3.673397 3.835878 2.461385 2.858687 2.740023 2.933290 3.934212 3.079756 2.700180 3.984190 3.611795 10.389303 10.978004 12.064055 10.577841 10.810202 11.221537 12.275180 11.215959 10.831180 11.586604 11.446232 11.586001 12.594652 8.114310 7.948061 9.002872 5.894395 5.508632 5.583170 6.654465 5.269126 5.603881 1.414437 0.000000 5.438723 6.459053 7.761546 7.396200 8.598439 7.992270 6.398699 5.363087 4.026123 4.114849 3.366230 4.029087 4.430809 2.850488 2.667854 2.472562 2.428059 3.746257 3.722560 3.398611 4.460501 4.431357 10.539738 10.982936 12.075091 10.586437 10.717944 11.505687 12.530299 11.584300 11.134940 11.712016 11.484722 11.790378 12.711828 8.303325 8.170150 9.242765 6.008822 5.546586 5.878086 6.899401 5.429096 6.076737 2.098091 1.099032 0.000000 5.638805 6.693582 7.869306 7.311266 8.730218 7.807837 6.809436 5.829239 4.462263 4.949907 3.645143 4.334732 4.283382 3.347924 3.904828 3.827176 3.855439 4.979972 3.907899 3.489946 4.898395 4.218677 11.148810 11.840838 12.926388 11.492142 11.669813 11.973668 13.042032 11.893604 11.627094 12.260633 12.110366 12.185489 13.293850 8.830000 8.141389 9.159715 6.017290 5.499671 6.459092 7.532228 6.248910 6.420286 2.014778 1.094113 1.779201 0.000000 6.112652 6.915595 8.219840 8.155098 8.942215 8.824121 6.642370 5.434400 4.756159 5.065454 4.270363 4.174789 4.317744 2.744796 3.082703 2.635999 3.453871 4.073188 2.812656 2.080017 3.626590 3.414718 10.694952 11.227829 12.298728 10.733067 11.132343 11.396164 12.444277 11.413118 10.908342 12.013720 11.946418 12.040279 12.986609 8.488776 8.767592 9.819004 6.835216 6.529951 5.653191 6.734717 5.245776 5.532376 2.105008 1.099943 1.781414 1.776947 0.000000 0.3694725 0.1154566 0.0930715 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= 659 659 659 660 660 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1254.14191077136 -1254.50335014493 -0.361439373575 -1255.35805283758 -0.854702692652 -1255.44446568370 -0.086412846120 -1255.46606667040 -0.021600986693 -1255.46783720663 -0.001770536236 -1255.46800657958 -0.000169372949 -1255.46801877643 -0.000012196843 -1255.46802030851 -0.000001532080 -1255.46802035451 -0.000000046007 -1255.46802037446 -0.000000019949 -1255.46802037564 -0.000000001175 -1255.46802037585 -0.000000000216 -1255.46802037597 -0.000000000116 -1255.46802037585 0.000000000115 -1255.46802038 15 1.160836427472e+03 -6.958417467310e+03 2.515113265477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1403073 IEndB= 1403073 NGot= 5502926848 MDV= 5501996716 LenX= 5501996716 LenY= 5501540416 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. PT4874.200S 2023-07-18T12:20:40.000 -10.18185 -10.18178 -10.17283 -10.17116 -10.17033 -10.16987 -10.16788 -10.16724 -10.16641 -10.16417 -10.15899 -10.15828 -10.15470 -10.15437 -10.15035 -6.58131 -4.74245 -4.74245 -4.73961 -4.14929 -2.33572 -2.31678 -2.31662 -1.02812 -0.86076 -0.82052 -0.78667 -0.77818 -0.76018 -0.73982 -0.71317 -0.70912 -0.70905 -0.69607 -0.67993 -0.66892 -0.62425 -0.58762 -0.57920 -0.56422 -0.55102 -0.50875 -0.49236 -0.48861 -0.46471 -0.46088 -0.45792 -0.45328 -0.44652 -0.44454 -0.44435 -0.42714 -0.42589 -0.41858 -0.41845 -0.41827 -0.40801 -0.40386 -0.40178 -0.39924 -0.39160 -0.38787 -0.37794 -0.37104 -0.36976 -0.36239 -0.35926 -0.35867 -0.34957 -0.34041 -0.33621 -0.32988 -0.31805 -0.31641 -0.30378 -0.29581 -0.29154 -0.28983 -0.26929 -0.26243 -0.25731 -0.24325 -0.23148 -0.20027 -0.03096 -0.01679 -0.01388 -0.00871 -0.00267 0.00388 0.01353 0.01681 0.02325 0.02553 0.03016 0.03481 0.03613 0.03886 0.04181 0.04509 0.04647 0.04788 0.04971 0.05474 0.05566 0.05711 0.06229 0.06559 0.06904 0.07231 0.07490 0.07693 0.08307 0.08549 0.08867 0.09016 0.09225 0.09402 0.09890 0.10060 0.10277 0.10517 0.10760 0.11134 0.11227 0.11352 0.11700 0.11929 0.12041 0.12437 0.12989 0.13343 0.13579 0.13886 0.14016 0.14225 0.14472 0.14660 0.14945 0.15249 0.15591 0.15764 0.15903 0.16023 0.16231 0.16561 0.16845 0.17045 0.17529 0.17742 0.17977 0.18238 0.18594 0.18866 0.19235 0.19521 0.19632 0.19909 0.20427 0.20522 0.20663 0.21075 0.21394 0.21487 0.21965 0.22054 0.22195 0.22493 0.22870 0.23057 0.23127 0.23403 0.23910 0.24347 0.24760 0.25146 0.25200 0.25753 0.26251 0.26402 0.26687 0.26746 0.27406 0.27560 0.27801 0.28030 0.28652 0.28692 0.29091 0.29165 0.29477 0.29642 0.29947 0.30054 0.30267 0.30498 0.30716 0.31182 0.31344 0.31548 0.32080 0.32880 0.33105 0.33301 0.33509 0.33822 0.34128 0.34593 0.34903 0.35603 0.35892 0.35984 0.36724 0.37627 0.38451 0.38698 0.39365 0.39811 0.40405 0.41114 0.41663 0.41695 0.42761 0.43106 0.44278 0.44893 0.45135 0.46541 0.47104 0.47449 0.48624 0.49247 0.50480 0.50812 0.51317 0.51886 0.52254 0.52683 0.53214 0.53392 0.53857 0.54216 0.54558 0.54786 0.54844 0.55307 0.55834 0.56637 0.56727 0.57349 0.57778 0.57952 0.58400 0.60283 0.61325 0.61615 0.62604 0.62868 0.63191 0.63504 0.63958 0.64353 0.64715 0.65114 0.65431 0.65837 0.66244 0.66622 0.66851 0.67291 0.67763 0.67921 0.68284 0.68613 0.68872 0.69412 0.70104 0.70688 0.70795 0.70881 0.71661 0.71867 0.72003 0.72744 0.73169 0.73538 0.74246 0.74686 0.74876 0.75136 0.76059 0.76460 0.76627 0.77144 0.77272 0.78276 0.78478 0.78809 0.80329 0.80494 0.81253 0.81542 0.81996 0.82551 0.83148 0.84097 0.84563 0.84872 0.85687 0.86752 0.87295 0.88344 0.90129 0.90463 0.91383 0.92289 0.93294 0.94306 0.94912 0.95556 0.96631 0.96868 0.97558 0.98073 0.98876 0.99016 1.00106 1.00801 1.02497 1.02620 1.04514 1.04613 1.04760 1.05105 1.06616 1.07729 1.08410 1.09740 1.10394 1.11254 1.12271 1.12792 1.14402 1.14664 1.15822 1.17498 1.20347 1.20696 1.22428 1.23385 1.23578 1.24177 1.24623 1.26401 1.29577 1.31270 1.32412 1.33259 1.34868 1.35891 1.37376 1.40096 1.41188 1.41669 1.42073 1.43622 1.43742 1.44077 1.44567 1.44783 1.45399 1.47282 1.47760 1.48953 1.49984 1.50543 1.51730 1.51950 1.52537 1.53127 1.54564 1.55641 1.56434 1.56804 1.57168 1.57351 1.57429 1.57538 1.57793 1.58613 1.58924 1.59152 1.59259 1.60211 1.60388 1.61008 1.61307 1.61827 1.61893 1.62395 1.63481 1.64254 1.64581 1.65993 1.66108 1.66937 1.67597 1.68979 1.69186 1.70395 1.71159 1.71739 1.72363 1.72691 1.73039 1.73725 1.74186 1.75026 1.75370 1.75567 1.76222 1.76530 1.77795 1.78443 1.79988 1.80301 1.80931 1.81277 1.82098 1.82817 1.83663 1.84350 1.84968 1.86540 1.88062 1.88529 1.89483 1.90917 1.92032 1.92431 1.94266 1.94974 1.95716 1.96007 1.97664 1.97978 1.98463 1.99031 1.99697 2.00967 2.02288 2.02611 2.02829 2.03058 2.04525 2.05078 2.06069 2.06809 2.08634 2.10485 2.12164 2.12674 2.15020 2.15115 2.15684 2.17119 2.17565 2.18552 2.20534 2.20945 2.21381 2.23209 2.23362 2.23953 2.25153 2.27057 2.28142 2.29823 2.30458 2.31011 2.32303 2.34354 2.36255 2.36753 2.39317 2.39985 2.42782 2.43095 2.43779 2.44191 2.44277 2.44763 2.44940 2.45970 2.48235 2.48297 2.48721 2.49200 2.49743 2.50179 2.50764 2.51524 2.51956 2.52246 2.52959 2.54077 2.55034 2.55428 2.56224 2.57848 2.58412 2.58968 2.59438 2.59780 2.61141 2.61905 2.62746 2.63147 2.65204 2.65542 2.66281 2.66626 2.68470 2.68795 2.69699 2.69974 2.70457 2.70976 2.72447 2.72991 2.73847 2.74641 2.75329 2.75610 2.78310 2.79110 2.79785 2.81517 2.83100 2.83693 2.84182 2.85656 2.85949 2.86903 2.88797 2.89415 2.90512 2.92755 2.93784 2.94518 2.94913 2.96078 2.96721 2.97977 3.00624 3.02651 3.04819 3.06682 3.08832 3.09468 3.10785 3.12941 3.14137 3.14791 3.18431 3.19251 3.22569 3.24082 3.24664 3.27659 3.28364 3.29054 3.31162 3.32486 3.35752 3.39168 3.41473 3.46767 3.51203 3.55067 3.59086 3.59948 3.66709 3.70522 3.72935 3.73293 3.75388 3.75641 3.76857 3.77074 3.77804 3.79422 3.80186 3.80708 3.81284 3.84755 3.85276 3.87409 3.89761 3.96153 4.03169 4.04807 4.09934 4.11051 4.18424 4.20705 4.26125 4.28382 4.37081 4.42449 4.56484 4.85966 5.18257 5.40049 5.71609 7.19523 14.01182 14.02584 14.11563 23.59070 23.72754 23.76031 23.86334 23.91967 23.92345 23.92850 23.93938 23.94739 23.96327 23.97729 23.98650 23.99201 24.00732 24.05897 24.09933 24.15988 24.18602 43.76554 43.87181 44.07661 49.98788 88.08766 163.37148 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 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 H H H O C H H H 0.433374 0.902407 -0.149009 -0.384546 0.133330 0.133465 0.035100 -0.878259 -0.855644 0.163493 0.147202 0.358696 0.161322 -0.452972 -0.443446 0.166614 0.172967 0.153346 -0.460712 0.140129 0.148020 0.159066 0.593909 -0.696416 0.178050 0.201344 0.202428 -0.713157 0.180293 0.202508 0.200859 -0.683172 0.203425 0.203133 0.177774 0.178188 -0.397625 0.131462 -0.353542 0.122242 -0.283683 0.146703 0.138341 0.162006 -0.111191 -0.202179 0.146990 0.155420 0.131949 0.00000 -8.0124 4.3963 1.4473 9.2531 -109.5254 -152.0287 -157.7299 3.2119 5.1167 0.7526 30.2360 -12.2674 -17.9686 3.2119 5.1167 0.7526 -343.0389 40.6455 1.4819 -73.4323 68.9508 35.3037 -86.9840 22.8518 -2.6830 -5.7610 -9248.2104 -3525.6614 -685.4161 32.3205 116.8745 -39.2010 17.8879 2.2638 -9.3682 -2247.1448 -1876.0738 -766.3895 -0.5551 25.6934 2.5320 GINC-KIMIK6010 EGARCIA 2023-07-18T00:00:00.000 0 single point 0 1 Version=EM64L-G09RevD.01 HF=-1255.4680204 RMSD=6.618e-09 Dipole=-3.1523054,1.7296287,0.5694052 Quadrupole=22.4797055,-9.1205115,-13.3591941,2.3879662,3.8041471,0.5595298 PG=C01 [X(C18H28Au1O1P1)] 0 2.164466 -1.989637 0.305922 0 0.862327 -1.653826 -0.129677 0 0.007201 -2.703738 -0.515082 0 1.703957 -4.353875 -0.016315 0 -0.994968 -2.464654 -0.864752 0 2.032374 -5.389111 0.028617 0 0.442929 -0.22884 -0.160947 0 1.39747 0.746304 -0.230869 0 3.064519 -0.853589 0.702024 0 2.796677 -0.518505 1.716884 0 4.109127 -1.169689 0.724476 0 2.884986 0.329316 -0.270813 0 3.081636 -0.060685 -1.284597 0 4.016157 1.387194 -0.055466 0 4.027348 1.954785 1.372002 0 4.74868 2.772951 1.469209 0 4.287641 1.181921 2.100758 0 3.04221 2.347382 1.636634 0 4.008874 2.516251 -1.101689 0 4.993868 2.993288 -1.132489 0 3.284996 3.29954 -0.875161 0 3.795461 2.116927 -2.098844 0 -3.92168 0.576079 0.130707 0 -4.416503 1.614502 1.567162 0 -5.502893 1.752277 1.589376 0 -3.92805 2.59081 1.496634 0 -4.093305 1.129901 2.493127 0 -4.669771 1.440439 -1.311432 0 -5.743732 1.591668 -1.158847 0 -4.511938 0.843188 -2.214258 0 -4.182136 2.410415 -1.446243 0 -4.949638 -0.938438 0.31471 0 -4.644093 -1.476723 1.216731 0 -4.794208 -1.590779 -0.549544 0 -6.011079 -0.678548 0.387798 0 -1.604307 0.169302 -0.050586 0 0.419679 -4.036682 -0.465092 0 -0.262149 -4.825126 -0.7746 0 2.56916 -3.32416 0.366032 0 3.575477 -3.558094 0.70839 0 1.00414 2.19803 -0.391126 0 -0.077378 2.311719 -0.26975 0 1.491697 2.860849 0.332367 0 1.263585 2.57318 -1.390144 0 5.209662 0.594551 -0.315331 0 6.454298 1.102071 0.125053 0 6.548704 1.096236 1.220007 0 7.218282 0.438933 -0.291672 0 6.654589 2.123039 -0.231854