Gaussian 16 19-Aug-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 105 105 (5D, 7F) def2QZVP RM06L def2QZVP SP #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp guess=read geom=checkpoint integral(superfine) 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 0 865.7458610000011 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;90;94;95;96;97;99;101;47;25;26;105;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;89;91;92;93;98;100;102;103;104/rA:105nC0C0C0C0C0C0H0C0H0H0H0C0H0H0H0C0C0H0H0C0H0H0H0H0N0N0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0C0C0H0H0H0IrH0H0C0P0C0C0C0C0C0C0C0C0C0C0H0C0H0C0H0C0H0C0H0C0H0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2943,-4.1368,-1.6378;1.1081,-3.7361,-.3116;2.1036,-3.8729,.6637;3.3117,-4.4444,.2746;3.5472,-4.8555,-1.0392;2.5319,-4.6833,-1.9807;2.7,-4.9949,-3.0086;4.8773,-5.4175,-1.4334;5.5976,-4.6138,-1.6236;5.3009,-6.0425,-.6448;4.8132,-6.0144,-2.3443;.1949,-4.0144,-2.6477;-.5141,-4.8459,-2.5714;-.3822,-3.096,-2.5116;.592,-4.0223,-3.6639;-1.1402,-4.352,.3829;-2.2429,-3.7351,.8521;-.9114,-5.3923,.2223;-3.1947,-4.119,1.1792;1.8717,-3.4147,2.0695;2.7099,-3.681,2.7139;1.745,-2.3266,2.1151;.9631,-3.8508,2.4969;4.0926,-4.5731,1.0204;-.2109,-3.3579,.112;-1.9667,-2.3812,.8641;-3.9842,-.3673,3.2157;-4.8015,.0103,.9966;-4.0438,-.1857,4.2863;-2.989,-1.2156,2.7355;-1.9981,-1.8588,3.6549;-2.0709,-2.9511,3.6342;-.9724,-1.6073,3.3649;-2.1497,-1.5363,4.6852;-2.937,-1.4399,1.3554;-3.8397,-.8482,.466;-3.8078,-1.1276,-1.0069;-2.9078,-1.6658,-1.31;-4.6676,-1.7336,-1.3095;-3.8612,-.199,-1.5834;-5.5069,.4867,.3195;-4.897,.2572,2.3651;-5.9497,1.1784,2.8994;-5.8367,2.1866,2.4889;-6.9526,.8375,2.6285;-5.9079,1.2536,3.9872;-.0149,-.1556,.2064;-1.5188,.1555,.0624;-.2612,-.0613,1.7748;-.6994,-2.1124,.4025;.0319,2.1979,.1484;-.4293,2.7447,-1.539;-1.2842,2.9832,1.1631;1.4699,3.1827,.7005;-1.7857,2.6843,-1.887;.5041,3.0216,-2.5424;-1.5684,4.3396,.9554;-1.9529,2.2971,2.1754;1.8437,4.406,.1379;2.1509,2.7113,1.8275;-2.1946,2.9102,-3.1956;-2.5276,2.466,-1.122;.0931,3.2473,-3.8522;1.5618,3.0783,-2.3079;-2.5034,4.9928,1.7439;-1.0569,4.8875,.1685;-2.8805,2.9606,2.9749;-1.7505,1.2442,2.34;2.8939,5.1348,.687;1.312,4.8002,-.7228;3.1833,3.4531,2.3865;1.865,1.7574,2.2653;-1.2561,3.1926,-4.1831;-3.251,2.8736,-3.4424;.8326,3.4717,-4.6141;-3.1587,4.3038,2.7621;-2.7165,6.0421,1.5702;-3.3852,2.4184,3.7682;3.5615,4.663,1.8125;3.1812,6.0813,.2414;3.6982,3.0828,3.2668;-1.5751,3.3761,-5.2035;-3.8817,4.8172,3.3876;4.3718,5.2405,2.2444;1.756,-.3327,-2.4353;-.5085,-.3248,-2.9212;2.0611,-.4288,-3.7918;-.2749,-.3967,-4.2835;-1.5174,-.276,-2.5245;1.0387,-.4621,-4.7292;3.1023,-.4604,-4.093;-1.1103,-.3999,-4.9734;1.2642,-.527,-5.7882;2.8437,-.2311,-1.425;3.2861,1.0203,-.988;3.5048,-1.3743,-.9728;4.3512,1.1272,-.1026;2.8106,1.9191,-1.3611;4.5608,-1.2679,-.0739;3.2051,-2.3425,-1.3511;4.985,-.0186,.365;4.6837,2.1093,.2157;5.0615,-2.1681,.269;5.8182,.0632,1.0549;.475,-.3029,-2.005; g16 Output=IrH2PhPyIMesPPh3_2_08_optbbt_r_rot_8tst_qzsolv.log nprocshared=20 mem=90GB oldchk=IrH2PhPyIMesPPh3_2_08_optbbt_r_rot_8tst chk=IrH2PhPyIMesPPh3_2_08_optbbt_r_rot_8tst_qzsolv #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp guess=read 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)(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 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 1 12 1 1 1 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 12.0000000 12.0000000 12.0000000 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 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 1 0 1 1 1 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 3.6000000 3.6000000 3.6000000 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 4.5500000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 105 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 0.0637554 0.0498491 0.0401494 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= 4970 4921 4961 4969 4970 MxSgAt= 105 MxSgA2= 105. 1 Closed 1 1 1 -2545.88637601087 -2545.95064189947 -0.064265888599 -2546.08055224067 -0.129910341200 -2546.11929735810 -0.038745117430 -2546.13860928319 -0.019311925098 -2546.13898014074 -0.000370857546 -2546.13906749573 -0.000087354989 -2546.13908292640 -0.000015430673 -2546.13908490932 -0.000001982919 -2546.13908560220 -0.000000692879 -2546.13908565565 -0.000000053453 -2546.13908565972 -0.000000004073 -2546.13908566126 -0.000000001539 -2546.13908566221 -0.000000000942 -2546.13908566204 0.000000000169 -2546.13908566189 0.000000000147 -2546.13908566 16 2.466269132900e+03 -2.320781620434e+04 9.523041185066e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12013481801 LenY= 11980494009 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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28.62189 28.73291 28.74631 28.78257 28.79037 28.79219 28.81100 28.81800 28.82346 28.83811 28.84758 28.84950 28.86496 28.89318 28.96367 29.03695 29.09771 29.11903 29.13692 29.14785 29.15656 29.16186 29.17136 29.20297 29.30057 29.31058 29.31579 29.31877 29.32355 29.36138 29.37102 29.44204 29.45152 29.45911 29.46890 29.53972 29.58162 29.59045 29.61056 29.61294 29.62149 29.62187 29.67067 38.39247 38.51624 38.69889 43.22232 44.72218 45.99798 65.69567 72.20354 149.06529 149.13618 149.16644 149.19303 149.25475 149.28330 149.34358 149.38469 149.46496 149.50458 149.53511 149.55358 149.56250 149.57372 149.58428 149.58835 149.59525 149.60138 149.60863 149.62466 149.64907 149.70061 149.81186 149.82678 149.83555 149.84272 149.84976 149.85156 149.86246 149.87098 149.92347 149.98912 150.00002 150.00574 150.01112 150.01380 150.09205 150.09875 150.17584 150.18707 150.19382 150.20399 150.25120 150.29932 150.30826 150.31904 150.32211 150.33264 150.35725 150.38537 199.69959 199.83029 200.04450 376.30436 385.02444 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 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 H C H H H C C C C H C H C H H H N -0.683617 -0.029903 -0.688169 0.215667 -0.747276 0.296985 0.256499 0.017265 0.086371 0.158379 0.169385 0.381338 0.026040 -0.078170 0.123476 0.001407 0.073172 0.314872 0.328555 0.528852 0.160252 -0.044625 -0.017725 0.171239 -0.421262 -0.414727 0.298663 0.244674 0.207494 -0.717754 0.428777 -0.008643 -0.013616 0.162391 0.029568 -0.453332 0.210971 0.050996 0.111307 -0.002142 0.220630 -0.859100 0.074175 0.060294 0.115192 0.139180 0.489189 0.109201 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Version=ES64L-G16RevC.01 HF=-2546.1390857 RMSD=1.985e-09 Dipole=0.0756485,-1.4968477,-1.6478422 Quadrupole=0.2137046,3.0367659,-3.2504706,-3.5694786,-4.6700896,0.9727977 PG=C01 [X(C50H50Ir1N3P1)] 0 1.2942924258 -4.1368407967 -1.63782511 0 1.1080798694 -3.736117069 -0.3116460451 0 2.1035575599 -3.8728606788 0.6637345268 0 3.3117300739 -4.4444297213 0.2746348969 0 3.5471920266 -4.8555101428 -1.0392412398 0 2.5318758397 -4.6833265604 -1.9806845927 0 2.700019947 -4.9949050897 -3.0085694547 0 4.877301552 -5.4175362904 -1.4334175599 0 5.5975530954 -4.6137662888 -1.6235884709 0 5.3009223605 -6.0424994655 -0.6447512665 0 4.8132011167 -6.0144482169 -2.344259265 0 0.1948932792 -4.0144277549 -2.6476543409 0 -0.5141179236 -4.8458902949 -2.5713664397 0 -0.3822270616 -3.0959672515 -2.511549731 0 0.591996275 -4.0223206398 -3.6638755389 0 -1.1402154587 -4.3519821394 0.3829302078 0 -2.2429064887 -3.735067174 0.8521037429 0 -0.9114415419 -5.392289287 0.2222916771 0 -3.194737267 -4.1190144059 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