Gaussian 16 19-Aug-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 126 126 (5D, 7F) def2QZVP RM06L def2QZVP SP #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp integral(superfine) guess=read geom=checkpoint sp scrf(smd,solvent=dichloromethane) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1011.8702610000016 AuxInfo=1/0/N:1;2;3;4;5;6;8;12;16;17;20;27;28;30;31;35;36;37;42;43;50;52;53;54;55;56;57;58;59;60;61;63;65;67;69;71;73;76;79;85;86;87;88;89;94;95;96;97;98;105;106;107;108;110;112;116;117;118;119;121;123;47;25;26;93;102;51;7;9;10;11;13;14;15;18;19;21;22;23;24;29;32;33;34;38;39;40;41;44;45;46;48;49;62;64;66;68;70;72;74;75;77;78;80;81;82;83;84;90;91;92;99;100;101;103;104;109;111;113;114;115;120;122;124;125;126/rA:126nC0C0C0C0C0C0H0C0H0H0H0C0H0H0H0C0C0H0H0C0H0H0H0H0N0N0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0C0C0H0H0H0IrH0H0C0P0C0C0C0C0C0C0C0C0C0C0H0C0H0C0H0C0H0C0H0C0H0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0C0H0H0H0N0C0C0C0C0C0H0H0H0N0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5119,3.7314,2.0748;1.4995,3.4439,1.119;2.8554,3.3882,1.4432;3.2069,3.5815,2.7823;2.2569,3.801,3.774;.9117,3.8779,3.3986;.1568,4.0833,4.1542;2.6556,3.969,5.2079;2.5061,4.9994,5.5441;2.0535,3.336,5.8664;3.7063,3.7219,5.3681;-.9155,3.918,1.6674;-1.5532,4.0772,2.5383;-1.026,4.7866,1.0083;-1.2987,3.0579,1.1125;1.1674,4.288,-1.1735;.5311,3.8551,-2.2819;1.6716,5.2134,-.9494;.3607,4.3241,-3.2367;3.9173,3.0655,.4376;4.2756,2.0383,.573;3.5702,3.1556,-.5922;4.7841,3.7187,.5603;4.2581,3.5263,3.056;1.0731,3.2674,-.2384;.0579,2.5854,-2.0045;-1.1307,.3662,-4.7386;-3.0159,1.4042,-3.6865;-.7201,-.2991,-5.4951;-.2514,1.0462,-3.8983;1.2285,.924,-4.0719;1.7527,.9785,-3.1172;1.4992,-.0166,-4.5565;1.6178,1.7342,-4.6995;-.8006,1.8794,-2.9205;-2.1768,2.0997,-2.8159;-2.7162,3.0522,-1.7984;-2.1937,4.0135,-1.8256;-3.7776,3.2397,-1.9551;-2.5927,2.6536,-.7854;-4.09,1.561,-3.6132;-2.514,.5271,-4.6478;-3.4255,-.2018,-5.5871;-3.3195,.173,-6.6097;-3.1969,-1.2707,-5.6199;-4.4741,-.0864,-5.3066;.0657,.2326,-.0743;-1.3062,.3819,-.8031;.811,-.022,-1.4154;.384,2.1878,-.7267;-.3617,-2.0821,-.0757;-.2528,-2.8945,1.5543;-1.9815,-2.6176,-.7736;.68,-3.1055,-1.1964;-1.3721,-3.0141,2.385;1.0118,-3.183,2.0833;-2.5181,-3.873,-.465;-2.593,-1.8503,-1.7689;1.0262,-4.427,-.902;.9367,-2.608,-2.4781;-1.2308,-3.4341,3.7031;-2.3587,-2.7634,2.0052;1.1521,-3.5924,3.4036;1.8922,-3.0855,1.4531;-3.6654,-4.3274,-1.1033;-2.0345,-4.5062,.2727;-3.734,-2.3142,-2.4148;-2.179,-.8838,-2.0427;1.6349,-5.2255,-1.8651;.8067,-4.8462,.0749;1.5258,-3.4142,-3.4422;.6509,-1.5897,-2.7271;.0292,-3.7219,4.2168;-2.1094,-3.5283,4.333;2.1392,-3.8175,3.7952;-4.2795,-3.5476,-2.0779;-4.0745,-5.2983,-.8447;-4.1977,-1.7016,-3.1822;1.8802,-4.7246,-3.1381;1.9003,-6.2493,-1.6222;1.7144,-3.0146,-4.4342;.1364,-4.049,5.2456;-5.173,-3.9057,-2.5781;2.3417,-5.3543,-3.8917;-.5426,-.1005,3.1977;-2.3968,1.0663,2.5064;-.777,.1677,4.5369;-2.687,1.3986,3.8356;-1.8598,.9719,4.8609;-.1276,-.2599,5.2926;-3.5978,1.9447,4.0531;-2.0867,1.2211,5.8923;-1.2741,.3782,2.1799;3.2732,-.7942,.8685;2.1867,.5626,2.3751;4.1728,-1.1866,1.8676;3.0518,.2353,3.4075;4.0549,-.6877,3.154;4.9911,-1.8463,1.6028;2.9311,.7065,4.3768;4.7557,-.984,3.9275;2.2374,.0415,1.1386;.2849,-.7402,2.9181;1.3921,1.2791,2.5471;3.5585,-1.213,-.5151;3.5294,-.273,-1.5491;4.0473,-2.498,-.7836;4.0155,-.5999,-2.8094;3.1638,.7282,-1.3377;4.5095,-2.8288,-2.0482;4.0568,-3.2453,.0054;4.5109,-1.874,-3.0606;4.0262,.1498,-3.5938;4.8719,-3.8322,-2.2441;4.8961,-2.1243,-4.0436;-3.4011,1.3655,1.47;-3.6944,.4065,.4957;-4.1818,2.5278,1.5277;-4.7454,.5988,-.3916;-3.1135,-.5085,.4646;-5.2302,2.7203,.639;-3.9616,3.289,2.2706;-5.5201,1.7517,-.3179;-4.9689,-.1677,-1.1269;-5.8243,3.6263,.6945;-6.3494,1.8964,-1.003; g16 Output=IrH2PhPy2IMesPPh3_2_13_optbbt_r_qzsolv.log nprocshared=20 mem=90GB oldchk=IrH2PhPy2IMesPPh3_2_13_optbbt_r chk=IrH2PhPy2IMesPPh3_2_13_optbbt_r_qzsolv #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp integral(s 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=45,7=101,11=2,14=-4,24=110,25=1,30=1,70=32201,72=9,74=-53,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,7=500,8=3,13=1,38=6,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 [Ir(H)2(PhPy)2(IMes)(PPh3)] Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 12 12 12 12 12 12 1 12 1 1 1 12 1 1 1 12 12 1 1 12 1 1 1 1 14 14 12 12 1 12 12 1 1 1 12 12 12 1 1 1 1 12 12 1 1 1 193 1 1 12 31 12 12 12 12 12 12 12 12 12 12 1 12 1 12 1 12 1 12 1 12 1 12 1 1 12 1 1 12 1 1 1 1 1 12 12 12 12 12 1 1 1 14 12 12 12 12 12 1 1 1 14 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 192.9633000 1.0078250 1.0078250 12.0000000 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 2 2 0 0 1 0 0 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 3 1 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 1 1 0 0 0 0 0 1 1 1 2 0 0 0 0 0 1 1 1 2 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1150.3800000 1.0000000 1.0000000 3.6000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 126 1.00e+00 60 T 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0.0439369 0.0404607 0.0358429 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 5985 5964 5964 5971 5985 MxSgAt= 126 MxSgA2= 126. 1 Closed 1 1 1 -3025.34408205654 -3025.41996997755 -0.075887921008 -3025.62661212141 -0.206642143865 -3025.61340547843 0.013206642983 -3025.64147147344 -0.028065995009 -3025.64252067976 -0.001049206323 -3025.64258593984 -0.000065260085 -3025.64260552757 -0.000019587726 -3025.64260734232 -0.000001814746 -3025.64260785971 -0.000000517395 -3025.64260791315 -0.000000053444 -3025.64260791933 -0.000000006179 -3025.64260792375 -0.000000004420 -3025.64260792542 -0.000000001668 -3025.64260792480 0.000000000624 -3025.64260792530 -0.000000000506 -3025.64260792558 -0.000000000276 -3025.64260792545 0.000000000129 -3025.64260793 18 2.943509409521e+03 -3.118121286662e+04 1.310802382709e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 11983587332 LenY= 11935666326 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. 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7.11945 7.12257 7.12429 7.12641 7.13137 7.13300 7.13803 7.14133 7.14280 7.14757 7.14995 7.15328 7.15773 7.15949 7.16305 7.16433 7.16723 7.17058 7.17203 7.17413 7.17789 7.18006 7.18272 7.18515 7.18749 7.19115 7.19354 7.19614 7.19759 7.20029 7.20044 7.20491 7.20583 7.20851 7.21020 7.21162 7.21475 7.21721 7.21899 7.22009 7.22126 7.22186 7.22398 7.22647 7.22800 7.22977 7.23211 7.23411 7.23453 7.23739 7.23855 7.24021 7.24463 7.24693 7.24874 7.25329 7.25585 7.25629 7.25978 7.26040 7.26419 7.26548 7.26672 7.27040 7.27184 7.27533 7.27640 7.27768 7.28582 7.28669 7.28800 7.28968 7.29639 7.29755 7.29860 7.30022 7.30232 7.30492 7.30535 7.30699 7.31082 7.31429 7.31580 7.31770 7.32156 7.32311 7.32559 7.32812 7.33184 7.33465 7.33597 7.33695 7.34022 7.34394 7.34584 7.34998 7.35280 7.35630 7.35664 7.36205 7.36486 7.36836 7.36895 7.37002 7.37376 7.37705 7.37824 7.37999 7.38244 7.38634 7.38723 7.38812 7.39076 7.39347 7.39489 7.39912 7.39973 7.40352 7.40463 7.40624 7.40918 7.41046 7.41555 7.41578 7.41859 7.42008 7.42150 7.42330 7.42378 7.42765 7.42956 7.43084 7.43478 7.43921 7.44142 7.44480 7.44556 7.44860 7.44866 7.45104 7.45464 7.45593 7.45783 7.45840 7.46104 7.46566 7.46776 7.46878 7.47136 7.47993 7.48137 7.48571 7.48785 7.49110 7.49708 7.49780 7.50090 7.50217 7.50439 7.51058 7.51353 7.51674 7.52271 7.52730 7.53306 7.53940 7.54493 7.54767 7.55357 7.56163 7.56559 7.57021 7.57159 7.57462 7.57576 7.57989 7.58269 7.58572 7.58763 7.58977 7.59612 7.59814 7.60258 7.60626 7.60656 7.60921 7.61245 7.61578 7.61764 7.62016 7.62141 7.62304 7.62535 7.63008 7.63175 7.63281 7.63759 7.63948 7.64150 7.64606 7.65004 7.65381 7.65710 7.65824 7.66182 7.66210 7.66752 7.66842 7.67313 7.67368 7.67609 7.67813 7.68145 7.68326 7.68488 7.68761 7.69080 7.69297 7.69588 7.69667 7.70236 7.70398 7.70599 7.70865 7.71124 7.71422 7.71677 7.71881 7.72072 7.72282 7.72414 7.72719 7.72955 7.73254 7.73492 7.73531 7.73639 7.73943 7.74219 7.74314 7.74658 7.74798 7.75011 7.75133 7.75275 7.75341 7.75490 7.75790 7.75886 7.76256 7.76371 7.76490 7.76722 7.76953 7.77201 7.77279 7.77525 7.77694 7.77819 7.77982 7.78245 7.78358 7.78437 7.78667 7.78872 7.79145 7.79368 7.79522 7.79867 7.80250 7.80466 7.80633 7.80783 7.80949 7.81549 7.81943 7.82136 7.82252 7.82742 7.82857 7.82949 7.83310 7.83577 7.83764 7.84290 7.84373 7.84600 7.84816 7.85053 7.85277 7.85486 7.85677 7.85716 7.86036 7.86195 7.86512 7.86995 7.87098 7.87372 7.87686 7.87861 7.88185 7.88340 7.88774 7.88995 7.89219 7.89410 7.89681 7.90023 7.90342 7.90531 7.90754 7.91125 7.91346 7.91590 7.91858 7.92028 7.92301 7.92599 7.92763 7.92898 7.93100 7.93448 7.93703 7.93768 7.94103 7.94311 7.94429 7.94850 7.95066 7.95141 7.95235 7.95585 7.95693 7.96070 7.96391 7.96766 7.97116 7.97415 7.97442 7.97625 7.97974 7.98101 7.98358 7.98821 7.98964 7.99087 7.99204 8.00038 8.00319 8.00367 8.00769 8.01098 8.01230 8.01568 8.01661 8.01894 8.02403 8.02582 8.02998 8.03095 8.03556 8.03815 8.04152 8.04461 8.04934 8.04955 8.05318 8.05429 8.05759 8.05848 8.05954 8.06368 8.06710 8.07271 8.07670 8.08009 8.08213 8.08540 8.08607 8.08817 8.08887 8.09154 8.09612 8.09965 8.10253 8.10489 8.10715 8.11020 8.11264 8.11491 8.11716 8.12281 8.12357 8.12764 8.13098 8.13578 8.14164 8.14387 8.14617 8.14700 8.15224 8.15609 8.15808 8.16066 8.16522 8.16563 8.17107 8.17336 8.17448 8.17694 8.17815 8.18254 8.18585 8.18767 8.18924 8.19192 8.19558 8.19677 8.19721 8.20024 8.20510 8.20810 8.21050 8.21192 8.21753 8.21860 8.22544 8.22780 8.23042 8.23618 8.23753 8.23947 8.24134 8.24279 8.24698 8.24811 8.24924 8.25099 8.25424 8.25718 8.26030 8.26301 8.26475 8.26825 8.27046 8.27148 8.27410 8.27555 8.27880 8.28120 8.28322 8.28718 8.29012 8.29068 8.29286 8.29484 8.29677 8.29733 8.29915 8.30182 8.30381 8.30495 8.30687 8.31172 8.31556 8.31765 8.32076 8.32280 8.32382 8.32599 8.32793 8.33040 8.33314 8.33453 8.33706 8.34235 8.34612 8.34636 8.34795 8.35025 8.35179 8.35404 8.35701 8.35841 8.36163 8.36304 8.36530 8.36923 8.36957 8.37324 8.37519 8.37924 8.38014 8.38394 8.38635 8.39017 8.39258 8.39338 8.39841 8.39898 8.40213 8.40338 8.40724 8.41176 8.41351 8.41616 8.41670 8.41910 8.42100 8.42251 8.42808 8.42989 8.43384 8.43485 8.43770 8.44199 8.44399 8.44979 8.45002 8.45382 8.45711 8.45895 8.46361 8.46574 8.46799 8.46970 8.47119 8.47664 8.47850 8.48245 8.48400 8.48459 8.48758 8.49073 8.49252 8.49356 8.49733 8.49906 8.50055 8.50172 8.50512 8.50592 8.50634 8.50864 8.51316 8.51379 8.51557 8.51785 8.52052 8.52344 8.52468 8.52804 8.52884 8.53299 8.53590 8.53885 8.54266 8.54608 8.54928 8.54971 8.55126 8.55292 8.55467 8.55826 8.56203 8.56425 8.56634 8.56678 8.56852 8.56962 8.57164 8.57430 8.57594 8.57725 8.57879 8.58076 8.58113 8.58250 8.58560 8.58680 8.58881 8.58978 8.59033 8.59200 8.59341 8.59522 8.59749 8.59860 8.59930 8.60140 8.60320 8.60507 8.60779 8.61010 8.61193 8.61340 8.61553 8.61676 8.61758 8.61876 8.62195 8.62399 8.62620 8.62746 8.62949 8.63012 8.63181 8.63263 8.63541 8.63594 8.63729 8.63912 8.64052 8.64076 8.64227 8.64469 8.64688 8.64915 8.65128 8.65298 8.65428 8.65596 8.65732 8.65869 8.65995 8.66219 8.66489 8.66671 8.66877 8.67083 8.67253 8.67326 8.67618 8.67774 8.67998 8.68126 8.68215 8.68388 8.68649 8.68740 8.68795 8.68943 8.69310 8.69534 8.69638 8.69788 8.69963 8.70233 8.70268 8.70396 8.70714 8.70804 8.70901 8.71110 8.71402 8.71634 8.71797 8.71975 8.72025 8.72245 8.72276 8.72435 8.72696 8.72763 8.72889 8.73163 8.73379 8.73483 8.73804 8.73909 8.74049 8.74176 8.74322 8.74411 8.74648 8.74725 8.74980 8.75157 8.75222 8.75286 8.75592 8.75840 8.75946 8.76058 8.76213 8.76449 8.76589 8.76759 8.76930 8.77030 8.77273 8.77443 8.77528 8.77615 8.77726 8.78146 8.78276 8.78510 8.78584 8.78785 8.78937 8.79133 8.79469 8.79512 8.79697 8.79815 8.79928 8.80034 8.80276 8.80387 8.80514 8.80668 8.80969 8.81339 8.81360 8.81513 8.81812 8.81949 8.82235 8.82273 8.82430 8.82642 8.82893 8.83083 8.83261 8.83464 8.83534 8.83681 8.83730 8.84191 8.84278 8.84604 8.85023 8.85157 8.85260 8.85432 8.85736 8.85952 8.86280 8.86542 8.86723 8.86806 8.86896 8.87600 8.87676 8.87975 8.88224 8.88433 8.88659 8.88844 8.88992 8.89149 8.89396 8.90008 8.90069 8.90393 8.90647 8.90803 8.91240 8.91329 8.91406 8.91557 8.91746 8.91952 8.92230 8.92446 8.92602 8.92835 8.93317 8.93417 8.93770 8.93850 8.93904 8.94307 8.94486 8.94590 8.94744 8.95049 8.95271 8.95503 8.95662 8.95937 8.96219 8.96415 8.96509 8.96729 8.96813 8.96896 8.97121 8.97416 8.97806 8.98130 8.98273 8.98365 8.98555 8.98733 8.98841 8.99352 8.99452 8.99644 8.99881 9.00008 9.00120 9.00315 9.00492 9.00589 9.00677 9.01074 9.01233 9.01416 9.01672 9.01931 9.02087 9.02431 9.02577 9.02629 9.02718 9.02927 9.03226 9.03552 9.03568 9.03698 9.03968 9.04244 9.04299 9.04549 9.04596 9.05116 9.05221 9.05507 9.05732 9.05977 9.06061 9.06204 9.06453 9.06768 9.07057 9.07140 9.07378 9.07720 9.07752 9.07998 9.08257 9.08422 9.08899 9.09328 9.09349 9.09572 9.09772 9.10124 9.10322 9.10420 9.10850 9.10968 9.11485 9.11624 9.11948 9.12044 9.12251 9.12781 9.13144 9.13278 9.13488 9.13863 9.14053 9.14397 9.14789 9.15205 9.15582 9.15875 9.16065 9.16222 9.16334 9.16767 9.17204 9.17401 9.17805 9.18002 9.18374 9.18461 9.18764 9.19123 9.19289 9.19599 9.19980 9.20129 9.20561 9.20663 9.21211 9.21481 9.21558 9.21864 9.22017 9.22244 9.22361 9.22841 9.23032 9.23272 9.23824 9.24320 9.24466 9.24909 9.25075 9.25347 9.26233 9.26610 9.26911 9.27144 9.27388 9.27616 9.28123 9.28289 9.28452 9.28876 9.29095 9.29595 9.29935 9.30149 9.30355 9.30427 9.31124 9.31616 9.31658 9.32010 9.32177 9.32391 9.32923 9.32986 9.33302 9.33585 9.34017 9.34056 9.34611 9.34803 9.35147 9.35277 9.35895 9.36294 9.36674 9.36786 9.37235 9.37274 9.37785 9.37909 9.38030 9.38517 9.38809 9.39031 9.39666 9.39968 9.40334 9.40652 9.40868 9.41306 9.41586 9.42017 9.42586 9.42859 9.43460 9.43813 9.44296 9.44380 9.44744 9.44951 9.45688 9.45716 9.46747 9.48228 9.48824 9.49709 9.50178 9.50712 9.51017 9.51877 9.52575 9.53460 9.53575 9.54489 9.55569 9.55962 9.57276 9.58471 9.58683 9.59367 9.60293 9.60705 9.62165 9.63097 9.63604 9.63954 9.64593 9.64955 9.65902 9.66769 9.67146 9.68257 9.69232 9.69808 9.69928 9.70217 9.70899 9.71669 9.71957 9.72179 9.72715 9.72832 9.73569 9.73787 9.75405 9.75770 9.76542 9.76808 9.77351 9.77818 9.77917 9.78793 9.78995 9.79341 9.79803 9.80223 9.80706 9.81159 9.81222 9.82005 9.82578 9.82869 9.83791 9.83904 9.84100 9.84913 9.85363 9.86554 9.86916 9.87473 9.88007 9.88388 9.88732 9.88876 9.89163 9.89338 9.89828 9.90084 9.90340 9.90684 9.90878 9.91518 9.91593 9.91864 9.92064 9.92442 9.92903 9.93383 9.93530 9.93787 9.94245 9.95172 9.95262 9.95965 9.96747 9.98098 9.98539 9.98947 9.99268 9.99842 10.00170 10.00815 10.01884 10.02188 10.02402 10.02585 10.02942 10.03558 10.03729 10.03962 10.04139 10.04986 10.05469 10.05590 10.05851 10.06377 10.06691 10.06811 10.06940 10.07230 10.07893 10.08326 10.08952 10.09132 10.09346 10.09728 10.09891 10.10367 10.10449 10.10756 10.10858 10.11219 10.11346 10.11714 10.12240 10.12490 10.12765 10.12961 10.13363 10.13704 10.14187 10.14563 10.14718 10.15133 10.16217 10.16542 10.18384 10.19621 10.19909 10.20562 10.21253 10.21493 10.21892 10.22273 10.22343 10.22484 10.22838 10.23098 10.23525 10.24001 10.24139 10.24181 10.24882 10.25231 10.25341 10.25743 10.26343 10.26913 10.27856 10.28671 10.29278 10.29370 10.30090 10.30447 10.30681 10.31191 10.31270 10.31681 10.31877 10.32549 10.32736 10.32851 10.33230 10.33464 10.33957 10.34223 10.34572 10.34653 10.34995 10.35423 10.35618 10.35821 10.36214 10.36254 10.36616 10.36877 10.37057 10.37277 10.37645 10.38092 10.38271 10.38440 10.39040 10.39826 10.40096 10.40278 10.40780 10.40798 10.41333 10.41632 10.41797 10.42351 10.42523 10.43202 10.43665 10.44275 10.44974 10.45470 10.46093 10.46288 10.46807 10.47209 10.47602 10.47895 10.48101 10.49104 10.49523 10.49801 10.50420 10.51243 10.52529 10.52589 10.53075 10.53358 10.54479 10.55395 10.55628 10.55982 10.56304 10.56532 10.58051 10.58194 10.58629 10.59156 10.59242 10.59535 10.59698 10.59722 10.60211 10.60467 10.60830 10.60922 10.61370 10.61525 10.61964 10.62514 10.62891 10.63096 10.63852 10.64344 10.64444 10.65615 10.66036 10.66498 10.66690 10.66794 10.66905 10.67071 10.67533 10.67988 10.68859 10.69201 10.69327 10.69836 10.70497 10.70824 10.71115 10.71799 10.73884 10.75817 10.76682 10.77682 10.78633 10.79145 10.80251 10.80359 10.82462 10.82786 10.84339 10.84643 10.85011 10.86148 10.86294 10.86653 10.86919 10.87238 10.88049 10.89309 10.89681 10.90448 10.91666 10.92715 10.92785 10.94076 10.96006 10.97088 10.98030 10.99692 11.00848 11.01677 11.02115 11.02152 11.02680 11.02934 11.03730 11.04017 11.04210 11.04497 11.05493 11.06149 11.07010 11.07107 11.07954 11.08822 11.09000 11.09088 11.09673 11.10362 11.10452 11.11424 11.13202 11.18123 11.18915 11.19102 11.19760 11.21030 11.22337 11.24089 11.26205 11.27524 11.27847 11.29347 11.29594 11.40833 11.41513 11.75872 11.76192 11.87032 11.93477 11.94671 11.95689 11.97203 11.98547 11.98968 12.07419 12.07781 12.08325 12.09247 12.21328 12.23383 12.23962 12.26507 12.30168 12.34835 12.36471 12.43296 12.45586 12.47126 12.47925 12.48822 12.51862 12.52184 12.54225 12.55782 12.57450 12.58033 12.62914 12.63590 12.65058 12.67501 12.68799 12.70126 12.76064 12.79717 12.88303 12.89496 12.90882 12.92352 12.92631 12.94377 12.94753 12.96341 13.00846 13.01809 13.02238 13.02529 13.03485 13.04690 13.05294 13.05880 13.06862 13.07113 13.09040 13.09692 13.13835 13.18867 13.19482 13.20026 13.20211 13.22125 13.33854 13.35284 13.36595 13.38834 13.39246 13.40118 13.41524 13.42589 13.59982 13.62194 13.68853 13.71323 13.72276 13.75353 18.99695 19.14606 19.22981 21.64499 28.34580 28.40115 28.42926 28.44336 28.49431 28.50762 28.52021 28.54959 28.62508 28.66870 28.77895 28.80008 28.81298 28.81869 28.82361 28.83396 28.84428 28.84902 28.85185 28.85821 28.86373 28.86686 28.87651 28.88004 28.88561 28.89317 28.90809 28.97270 29.00739 29.10462 29.13019 29.14688 29.16384 29.17483 29.17803 29.18563 29.19173 29.20661 29.31586 29.31926 29.32124 29.32821 29.33493 29.34061 29.34295 29.36931 29.37676 29.45607 29.47239 29.48985 29.50204 29.54913 29.56684 29.59821 29.60951 29.61551 29.61992 29.62424 29.63117 29.65433 29.65646 38.33247 38.40696 38.55575 38.67146 43.57186 44.18910 46.27107 65.78807 72.18786 149.12367 149.18904 149.21858 149.23133 149.29128 149.30109 149.31937 149.33253 149.39625 149.41073 149.51859 149.56175 149.57811 149.58668 149.59237 149.59713 149.60277 149.60768 149.61191 149.62277 149.63056 149.63529 149.64297 149.65089 149.65658 149.66661 149.68770 149.71023 149.74398 149.82895 149.83953 149.85980 149.86373 149.86650 149.87782 149.88249 149.88845 149.90745 150.00628 150.01100 150.01526 150.01953 150.02913 150.03346 150.04242 150.09861 150.10700 150.19121 150.20927 150.22596 150.23975 150.26042 150.28323 150.31948 150.32279 150.33220 150.33680 150.34436 150.35190 150.36671 150.37007 199.62785 199.70946 199.87490 200.01268 376.32637 384.99755 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 C C C C C C H C H H H C H H H C C H H C H H H H N N C C H C C H H H C C C H H H H C C H H H Ir H H C P C C C C C C C C C C H C H C H C H C H C H C H H C H H C H H H H H C C C C C H H H N C C C C C H H H N H H C C C C H C H C H H H C C C C H C H C H H H -0.719645 -0.014853 -0.590638 0.289640 -0.737102 0.343689 0.161807 0.051917 0.131402 0.077084 0.137498 0.796296 0.105684 -0.126363 -0.227129 -0.025878 0.075840 0.350095 0.332486 0.346096 -0.040473 0.071529 0.135866 0.206860 -0.353651 -0.547374 0.302231 0.364966 0.219282 -0.538922 0.359684 -0.038350 0.077468 0.036807 -0.012995 -0.697901 0.695045 -0.048344 0.149758 -0.296987 0.176606 -0.712847 0.060027 0.126421 0.076096 0.118302 1.421785 -0.421249 -0.341266 -0.702582 -0.140983 -0.454945 -0.328325 -0.424389 -0.057188 -0.428505 -0.075023 -0.389952 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9.8210 GINC-NODE003 QSB14101 2024-08-20T00:00:00.000 0 [Ir(H)2(PhPy)2(IMes)(PPh3)] 1 1 Version=ES64L-G16RevC.01 HF=-3025.6426079 RMSD=8.332e-10 Dipole=1.0326369,1.2314913,1.7969255 Quadrupole=-6.6360181,-6.1922595,12.8282776,-6.0136659,7.8703514,3.6246927 PG=C01 [X(C61H59Ir1N4P1)] 0 0.5118901932 3.7313718342 2.0748293536 0 1.4995253117 3.4439092841 1.1190017475 0 2.8553928993 3.3881552054 1.443212872 0 3.2068763343 3.5814690317 2.7823330753 0 2.2568584015 3.8010454263 3.7739869815 0 0.9116755172 3.8778879057 3.3985549532 0 0.1568039431 4.0832825319 4.1541771462 0 2.6556243557 3.9690093764 5.2078714177 0 2.5061212648 4.9993657777 5.5440987781 0 2.0534604462 3.3359567555 5.8663512184 0 3.7063211011 3.7219313936 5.3680554553 0 -0.9155399387 3.9179578999 1.6673865461 0 -1.5531893755 4.0771808184 2.538323399 0 -1.0260471927 4.786555505 1.0083104514 0 -1.2986561732 3.0579501256 1.1125039756 0 1.1673893916 4.2880138759 -1.1734755031 0 0.5311215619 3.8550647267 -2.2818682862 0 1.6715811158 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