Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 104 104 (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 0 857.7238610000011 AuxInfo=1/0/N:1;2;3;4;5;6;8;12;16;17;20;27;28;30;31;35;36;37;42;43;48;50;51;52;53;54;55;56;57;58;59;61;63;65;67;69;71;74;77;83;84;85;86;87;89;93;94;101;47;25;26;97;102;49;7;9;10;11;13;14;15;18;19;21;22;23;24;29;32;33;34;38;39;40;41;44;45;46;60;62;64;66;68;70;72;73;75;76;78;79;80;81;82;88;90;91;92;95;96;98;99;100;103;104/rA:104nC0C0C0C0C0C0H0C0H0H0H0C0H0H0H0C0C0H0H0C0H0H0H0H0N0N0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0C0C0H0H0H0IrC0P0C0C0C0C0C0C0C0C0C0C0H0C0H0C0H0C0H0C0H0C0H0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0C0H0C0H0H0H0C0C0H0H0N0H0H0H0C0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3611,3.6494,2.4069;.6399,3.5925,1.0321;1.9017,3.8844,.5123;2.9118,4.2222,1.4202;2.679,4.3043,2.7897;1.394,4.0159,3.2622;1.1917,4.0822,4.329;3.7701,4.6796,3.7439;4.6963,4.9277,3.2248;3.4859,5.5412,4.3536;3.9874,3.8634,4.4403;-1.0092,3.342,2.9286;-.9915,3.1699,4.006;-1.7062,4.1659,2.7416;-1.4383,2.4571,2.4484;-1.3229,4.3701,-.2201;-2.2692,3.8174,-1.0074;-1.1684,5.3818,.1159;-3.123,4.2434,-1.5074;2.187,3.9001,-.9596;1.3395,3.5663,-1.5596;2.445,4.9106,-1.2899;3.0454,3.2672,-1.204;3.9018,4.4534,1.0347;-.4618,3.3467,.1425;-1.97,2.471,-1.1097;-3.3291,.3074,-3.7956;-4.8126,.2478,-1.9142;-3.0814,.0053,-4.8106;-2.4865,1.2028,-3.1403;-1.2971,1.7937,-3.8324;-1.061,1.2471,-4.7464;-1.4868,2.8349,-4.1152;-.4084,1.7941,-3.1969;-2.8213,1.561,-1.8305;-3.9901,1.1208,-1.2036;-4.3363,1.5563,.187;-4.6256,2.612,.2218;-5.1684,.974,.5839;-3.4878,1.4344,.8683;-5.7209,-.1151,-1.4394;-4.4901,-.1878,-3.1985;-5.3548,-1.1796,-3.9135;-5.3206,-1.0411,-4.9957;-5.023,-2.2038,-3.7106;-6.3965,-1.1129,-3.5949;.1388,.2989,-.3325;-.8461,2.1529,-.3988;1.1135,-1.861,-.4878;1.3369,-2.6695,1.1406;.1635,-3.0806,-1.4621;2.7847,-1.8628,-1.2345;.2151,-3.1902,1.799;2.5754,-2.6982,1.7883;.2566,-4.449,-1.1809;-.6166,-2.6642,-2.5451;3.179,-2.818,-2.1744;3.7032,-.8817,-.8393;.3306,-3.7082,3.0827;-.7522,-3.1958,1.3043;2.686,-3.2196,3.074;3.464,-2.3308,1.2841;-.4302,-5.375,-1.9571;.8675,-4.793,-.352;-1.3011,-3.593,-3.3196;-.6975,-1.6073,-2.7787;4.4644,-2.7899,-2.7064;2.4812,-3.5826,-2.4999;4.9893,-.8641,-1.3624;3.41,-.1286,-.1104;1.5641,-3.7183,3.7263;-.5489,-4.1056,3.5787;3.6564,-3.2484,3.5589;-1.2127,-4.9492,-3.0253;-.3523,-6.4318,-1.7257;-1.9064,-3.253,-4.154;5.3709,-1.8181,-2.3012;4.7558,-3.5327,-3.441;5.6934,-.1038,-1.0411;1.6525,-4.1265,4.7274;-1.7505,-5.6739,-3.6273;6.3724,-1.8008,-2.7173;-1.4363,-.5635,.6828;-1.3729,-.4922,2.0963;-2.5168,-1.259,.1353;-2.3644,-1.036,2.9188;-3.502,-1.8112,.951;-2.5937,-1.3739,-.9417;-3.441,-1.6895,2.3401;-2.2643,-.9651,3.9976;-4.3313,-2.3454,.4951;-4.2184,-2.1198,2.9616;1.9937,.7091,2.5619;1.5246,.5491,4.0121;2.4103,1.6977,2.353;2.1169,-.15,4.6029;.7766,.4767,1.7955;1.2835,.8973,-1.554;1.6378,1.1491,-.8148;-.5926,.0241,-1.709;-.1298,.0324,2.6068;.1816,-.0015,3.9036;1.4469,1.5006,4.5453;2.7469,-.0407,2.2857; g16 Output=IrHH2PhOxIMesPPh3_24_optbbt_qzsolv.log nprocshared=20 mem=90GB oldchk=IrHH2PhOxIMesPPh3_24_optbbt chk=IrHH2PhOxIMesPPh3_24_optbbt_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 IrHH2PhOxIMesPPh3 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 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 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 12 1 1 1 12 12 1 1 14 1 1 1 12 16 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 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 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 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 0 1 1 1 0 0 1 1 2 1 1 1 0 0 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 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 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 104 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 0.0610354 0.0554420 0.0435448 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= 5036 5021 5029 5035 5036 MxSgAt= 104 MxSgA2= 104. 1 Closed 1 1 1 -2544.88843912858 -2544.95223165913 -0.063792530545 -2545.13187582891 -0.179644169777 -2545.12225596923 0.009619859675 -2545.13845325431 -0.016197285078 -2545.13954231763 -0.001089063317 -2545.13958271999 -0.000040402361 -2545.13960329371 -0.000020573725 -2545.13960484259 -0.000001548879 -2545.13960519167 -0.000000349084 -2545.13960521626 -0.000000024584 -2545.13960522213 -0.000000005872 -2545.13960522357 -0.000000001439 -2545.13960522452 -0.000000000948 -2545.13960522415 0.000000000369 -2545.13960522400 0.000000000151 -2545.13960522 16 2.465282013017e+03 -2.317593213550e+04 9.509527117358e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12015126857 LenY= 11982960945 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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65.77286 72.19013 149.04075 149.11738 149.21394 149.23904 149.29137 149.36869 149.41502 149.47545 149.50431 149.52757 149.54944 149.55561 149.56085 149.57900 149.58789 149.59721 149.60170 149.62386 149.63211 149.67704 149.74122 149.81181 149.81541 149.83397 149.83802 149.84956 149.86271 149.86816 149.89045 149.97860 149.99390 150.00068 150.01157 150.03530 150.09113 150.09377 150.14685 150.18413 150.18997 150.20123 150.20780 150.29879 150.31333 150.31476 150.31797 150.32549 150.33062 150.33937 199.81074 199.84569 200.02750 256.12892 376.30422 385.00817 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 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 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 C H H H C C H H N H H H C O H H -0.847281 -0.054091 -0.363166 0.288935 -0.775409 0.285313 0.176576 0.072109 0.161767 0.127906 0.069628 0.494718 0.086976 0.017667 -0.049718 0.038349 0.008827 0.353451 0.337015 0.094141 0.074241 0.144293 0.043195 0.241652 -0.423546 -0.486441 0.280885 0.316218 0.224964 -0.589074 0.297543 0.141945 0.023290 0.049019 0.120199 -0.844380 0.434058 0.034961 0.080739 -0.059866 0.216155 -0.741432 -0.046875 0.167090 0.110992 0.164523 0.685382 -0.598906 -0.241547 -0.312000 -0.525400 -0.337452 -0.174331 0.080374 0.031537 -0.178372 0.047025 -0.284282 0.022551 0.131155 -0.095096 0.127573 -0.009019 0.168081 -0.049815 0.179901 -0.113362 0.185217 -0.031805 0.158481 -0.088792 0.224926 0.234583 -0.045690 0.219571 0.158370 -0.106723 0.205954 0.242285 0.211251 0.202585 0.202020 -1.064531 -0.458716 -0.305487 0.212621 0.249086 0.245648 0.023286 0.206088 0.161671 0.165570 0.433969 0.489634 -0.056063 0.172184 -1.213369 0.216374 0.228412 0.255087 0.461964 -0.518179 0.018050 0.052412 1.00000 2.6791 4.2520 1.0294 5.1300 -278.5090 -275.2997 -288.5045 4.5062 17.3392 12.5686 2.2621 5.4713 -7.7334 4.5062 17.3392 12.5686 85.7471 94.0992 -4.0512 1.7898 22.0832 -41.8352 35.7284 -3.0715 -21.7839 17.3197 -12259.9322 -13771.3431 -10209.8341 264.9178 -1623.7008 181.6193 -1038.2740 -1197.8439 -1158.5879 -4398.2116 -3651.6342 -3836.0249 -255.0327 -383.2560 154.4561 GINC-NODE052 QSB14101 2024-08-22T00:00:00.000 0 IrHH2PhOxIMesPPh3 1 1 Version=ES64L-G16RevC.01 HF=-2545.1396052 RMSD=2.832e-09 Dipole=1.1271668,1.7359234,0.2413935 Quadrupole=1.6818159,4.0677863,-5.7496022,3.3502255,12.8913019,9.3444772 PG=C01 [X(C48H50Ir1N3O1P1)] 0 0.3611187647 3.6493926412 2.4068662434 0 0.6398841819 3.5924596543 1.0321008804 0 1.9016527212 3.8843521614 0.5123474515 0 2.9117665247 4.2221766562 1.4201657291 0 2.6790352367 4.304266691 2.789670698 0 1.3940095593 4.015887781 3.2621525884 0 1.1916891861 4.0822225105 4.3289532489 0 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