Gaussian 16 22-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 98 98 (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=chloroform) 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 0 837.691161000001 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;87;88;89;90;92;94;47;25;26;98;85;86;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;91;93;95;96;97/rA:98nC0C0C0C0C0C0H0C0H0H0H0C0H0H0H0C0C0H0H0C0H0H0H0H0N0N0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0C0C0H0H0H0IrH0H0C0P0C0C0C0C0C0C0C0C0C0C0H0C0H0C0H0C0H0C0H0C0H0C0H0H0C0H0H0C0H0H0H0H0H0O0O0C0C0C0C0H0C0H0C0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.364,-1.8636,2.1726;-3.1182,-2.2621,.8553;-3.9887,-1.9737,-.1973;-5.1419,-1.2487,.1021;-5.4303,-.8264,1.3993;-4.5296,-1.1427,2.4189;-4.7401,-.8201,3.4355;-6.6857,-.0677,1.7037;-6.4874,.8038,2.3333;-7.1835,.2741,.7947;-7.3995,-.6918,2.2499;-2.3973,-2.1924,3.2678;-2.7181,-1.7653,4.218;-2.2945,-3.2735,3.4067;-1.3962,-1.8086,3.0437;-1.7941,-4.3564,.6366;-.5135,-4.6626,.3288;-2.6344,-4.979,.895;.0019,-5.6064,.2643;-3.6773,-2.4112,-1.595;-4.4504,-2.0861,-2.2914;-2.7205,-2.0009,-1.9356;-3.5963,-3.5002,-1.6711;-5.8319,-1.0078,-.7028;-1.9045,-2.9794,.5715;.1322,-3.4616,.0828;3.2685,-3.485,-1.8773;3.7913,-3.0332,.4196;3.5897,-3.6218,-2.9074;1.9093,-3.5581,-1.5835;.8874,-3.7952,-2.6509;.3718,-4.7513,-2.5176;.1156,-3.0186,-2.6395;1.3465,-3.8044,-3.6401;1.5243,-3.3651,-.2521;2.4417,-3.097,.7671;1.9805,-2.839,2.1673;1.3221,-3.6318,2.5351;2.8241,-2.7545,2.8526;1.4056,-1.9067,2.2213;4.5216,-2.8201,1.1964;4.2241,-3.2311,-.8908;5.6795,-3.1765,-1.2393;6.1071,-4.1827,-1.2951;5.8423,-2.7091,-2.2137;6.2547,-2.6233,-.4942;-.3666,-.3843,.0128;-1.8298,-.3379,-.4933;-1.1487,-.2141,1.3561;-.7153,-2.4012,.2269;-.3202,1.9676,-.0327;.8838,2.6296,-1.2412;-1.9106,2.7558,-.4517;.1783,2.7314,1.5484;.6282,2.4613,-2.6086;2.107,3.1734,-.8406;-1.9817,3.9456,-1.1831;-3.0904,2.173,.0254;-.0726,4.0821,1.8089;.864,1.966,2.4955;1.5675,2.8518,-3.5525;-.3128,2.0222,-2.9308;3.051,3.5551,-1.7907;2.3236,3.302,.2162;-3.2139,4.5375,-1.4382;-1.0745,4.4092,-1.5594;-4.3175,2.7719,-.2287;-3.0485,1.2472,.5928;.3608,4.6564,2.9969;-.6141,4.6841,1.0846;1.2987,2.5453,3.6826;1.0496,.9129,2.3005;2.7837,3.3976,-3.1446;1.3519,2.7306,-4.6092;3.9958,3.98,-1.4676;-4.382,3.9524,-.9623;-3.2596,5.4579,-2.0104;-5.2261,2.3096,.143;1.0482,3.8897,3.9335;.1587,5.7037,3.1942;1.8278,1.9444,4.4148;3.5191,3.6987,-3.8835;-5.3418,4.4153,-1.165;1.3827,4.3401,4.8619;2.0938,-.2063,.1003;1.1253,-.5205,-1.791;3.3986,-.0274,-1.8205;3.4269,-.1096,-3.2112;4.5245,.2949,-1.0646;4.6262,.1427,-3.8584;2.5244,-.3648,-3.7525;5.7109,.5501,-1.7321;4.4499,.3432,.0146;5.7629,.4749,-3.1236;4.6744,.085,-4.9397;6.5999,.8063,-1.1674;6.6965,.6747,-3.6382;2.1622,-.2735,-1.1406; g16 Output=IrH2k2PhNO2IMesPPh3_r_qzsolv_CHCl3.log nprocshared=10 mem=45GB oldchk=IrH2k2PhNO2IMesPPh3_r chk=IrH2k2PhNO2IMesPPh3_r_qzsolv_CHCl3 #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=7,74=-53,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,7=500,8=3,13=1,38=6,53=7/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 [IrH2(k2-PhNO2)(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 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 16 16 12 12 12 12 1 12 1 12 1 1 1 14 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 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 0 1 0 1 0 1 1 1 2 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 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 98 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 Chloroform 4.711300 2.090627 0.0698651 0.0532839 0.0394675 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= 4884 4884 4884 4884 4884 MxSgAt= 98 MxSgA2= 98. 1 Closed 1 1 1 -2503.30060943641 -2503.33157353390 -0.030964097493 -2503.53866623642 -0.207092702518 -2503.52113339745 0.017532838971 -2503.54165090818 -0.020517510733 -2503.54264654866 -0.000995640475 -2503.54268522027 -0.000038671614 -2503.54272110531 -0.000035885042 -2503.54272661745 -0.000005512135 -2503.54272722761 -0.000000610161 -2503.54272731478 -0.000000087175 -2503.54272732703 -0.000000012249 -2503.54272733111 -0.000000004081 -2503.54272733172 -0.000000000605 -2503.54272733167 0.000000000043 -2503.54272733187 -0.000000000193 -2503.54272733219 -0.000000000324 -2503.54272733 17 2.424174143889e+03 -2.176929307505e+04 8.843474652076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6039797760 LenX= 5981671567 LenY= 5952646411 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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12.14859 12.17005 12.18430 12.21552 12.22721 12.24067 12.24935 12.28388 12.30534 12.34942 12.35870 12.37284 12.38581 12.40894 12.42596 12.46087 12.50836 12.51507 12.57964 12.59776 12.60714 12.61882 12.66247 12.67051 12.69909 12.73953 12.80871 12.83106 12.84295 12.86177 12.88010 12.88216 12.89848 12.91043 12.92449 12.92952 12.94568 12.96108 12.97342 13.00299 13.00770 13.04876 13.06228 13.09085 13.10337 13.11560 13.13183 13.14876 13.30021 13.30903 13.31685 13.33351 13.35577 13.48297 13.55327 13.59040 13.59193 13.63660 13.64442 13.65949 13.67602 13.71399 13.94688 14.76717 14.98472 15.12920 15.25598 18.92155 19.08409 19.16633 21.62113 28.23130 28.27678 28.38737 28.42577 28.43748 28.47560 28.57882 28.71067 28.72397 28.74700 28.77299 28.78188 28.78869 28.79843 28.80152 28.80681 28.81938 28.82122 28.84073 28.84415 29.06990 29.09420 29.11712 29.12402 29.13081 29.13808 29.14252 29.19377 29.27940 29.29025 29.29616 29.30024 29.34799 29.35875 29.43721 29.43783 29.44543 29.44943 29.57134 29.58570 29.58983 29.59664 29.60075 29.60332 29.61146 38.29518 38.50193 38.65382 42.20990 44.30915 46.00004 48.73510 48.91816 65.61538 72.16767 149.00233 149.05125 149.17546 149.22095 149.22695 149.27754 149.30459 149.44130 149.48059 149.50531 149.53099 149.53904 149.55052 149.55196 149.56363 149.57376 149.57973 149.58639 149.60165 149.61524 149.78449 149.80494 149.81262 149.81582 149.82795 149.83280 149.84012 149.88649 149.96497 149.97531 149.98725 149.99041 150.07557 150.08757 150.16759 150.16870 150.17605 150.17922 150.29864 150.30190 150.30627 150.30785 150.30995 150.31213 150.32382 199.59931 199.81698 199.99328 256.01207 256.21392 376.27979 384.97235 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 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 O O C C C C H C H C H H H N -0.765914 0.185151 -0.747375 0.290425 -0.783079 0.304526 0.210658 0.025844 0.091157 0.107241 0.134520 0.351515 0.154814 0.018090 0.003733 -0.017248 -0.027555 0.319522 0.331304 0.382759 0.160262 0.010834 0.011240 0.238418 -0.398435 -0.418185 0.292417 0.269150 0.172095 -0.766110 0.311873 0.047853 0.023307 0.165304 0.016878 -0.685822 0.455922 -0.018793 0.170581 -0.015834 0.237969 -0.764053 0.088990 0.161789 0.045552 0.082178 0.011888 0.252946 0.345688 -0.466725 -0.364173 -0.690730 -0.402009 -0.392963 0.090574 0.097276 0.055947 -0.189975 0.032175 -0.162168 -0.034843 0.111800 -0.056530 0.214494 -0.100462 0.177445 -0.057663 0.251793 -0.094922 0.176158 -0.043768 0.246903 -0.087891 0.243285 0.182799 -0.025039 0.213967 0.078995 -0.087097 0.211316 0.219142 0.187510 0.201589 0.199190 -0.414050 -0.407980 -1.243375 0.159282 0.074522 0.053405 0.176158 0.005557 0.257726 0.041683 0.212805 0.220315 0.233440 0.619122 1.00000 5.8073 -2.0072 -3.4402 7.0420 -232.5830 -267.6532 -278.8293 2.6033 -23.9757 -2.1430 27.1055 -7.9647 -19.1408 2.6033 -23.9757 -2.1430 24.6186 -15.1831 133.2619 -74.0979 39.3601 -46.8304 62.4842 37.3009 68.7812 14.2562 -15676.7607 -13052.6716 -6485.1725 376.2259 1439.6558 480.4385 87.4928 1837.6330 96.2156 -5173.3725 -3697.8389 -3306.8779 -127.1893 793.2197 277.0632 GINC-NODE015 QSB14101 2024-10-22T00:00:00.000 0 [IrH2(k2-PhNO2)(IMes)(PPh3)] 1 1 Version=ES64L-G16RevC.01 HF=-2503.5427273 RMSD=8.297e-10 Dipole=1.9705902,-0.7234637,-0.9559344 Quadrupole=20.1522766,-5.9215366,-14.23074,1.9355033,-17.825359,-1.5932507 PG=C01 [X(C45H46Ir1N3O2P1)] 0 -3.3640180226 -1.8635676517 2.1725797637 0 -3.1181892462 -2.2621314221 0.8552563729 0 -3.988687094 -1.9737292606 -0.1973279338 0 -5.1419170123 -1.2486659523 0.1020768366 0 -5.4303030119 -0.8263511114 1.3992928606 0 -4.5296092855 -1.1427390688 2.4188590372 0 -4.7401177574 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0 -5.2260649322 2.3096100273 0.1429569406 0 1.0482059099 3.8896808394 3.9334499334 0 0.1586692066 5.7036645959 3.1942238608 0 1.8277835715 1.9444335561 4.4148189093 0 3.5190771674 3.6986843298 -3.883538452 0 -5.3418137079 4.4153051437 -1.1649840846 0 1.3826773741 4.3400997722 4.8618885928 0 2.0937766723 -0.2062723852 0.1003097042 0 1.125301933 -0.5205451931 -1.7909866577 0 3.3986256623 -0.0274330609 -1.8205171859 0 3.4268659827 -0.1095558628 -3.2111710168 0 4.5244901451 0.29493868 -1.0646010883 0 4.6261993245 0.142717693 -3.8584177956 0 2.5243543881 -0.3648021383 -3.7524498951 0 5.7108570391 0.5500855603 -1.7321372561 0 4.4499422684 0.3432027366 0.014634778 0 5.7629033998 0.4749413474 -3.1236435384 0 4.67442124 0.0850048475 -4.9397403101 0 6.59988304 0.8063447282 -1.167379175 0 6.6965268223 0.6746741477 -3.6382061438 0 2.1622029976 -0.2735299782 -1.1405657784