Gaussian 16 21-Oct-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=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 0 0 0 0 0 0 867.741861000001 AuxInfo=1/0/N:4;5;10;12;13;14;15;16;17;23;24;25;26;27;28;29;32;33;34;35;36;37;40;44;48;52;56;60;64;65;66;67;69;71;75;76;77;79;81;85;86;87;88;90;92;96;98;100;102;1;8;9;97;104;3;2;6;7;11;18;19;20;21;22;30;31;38;39;41;42;43;45;46;47;49;50;51;53;54;55;57;58;59;61;62;63;68;70;72;73;74;78;80;82;83;84;89;91;93;94;95;99;101;103/rA:104nIrH0P0C0C0H0H0N0N0C0H0C0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0C0H0H0C0C0C0C0C0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0N0C0H0C0H0C0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2082,-.2387,.3115;.3714,-.3481,1.8276;-.679,2.0418,.7243;.5812,-4.4531,.8652;-.2494,-4.5315,-.1965;1.0595,-5.2139,1.459;-.6514,-5.3756,-.7317;.7639,-3.1067,1.1303;-.5575,-3.2322,-.5589;.0653,-2.3264,.2524;-1.5592,-.5224,1.1197;.8121,.2624,-2.4827;-.4509,.1963,-1.8393;-1.5732,.5237,-2.6082;-1.4658,.862,-3.9534;-.2251,.8637,-4.5854;.9082,.5725,-3.8459;-1.3964,-.556,-.7156;-2.5607,.5071,-2.1572;-2.3635,1.1114,-4.5117;-.1424,1.1134,-5.6376;1.8985,.6181,-4.288;2.0276,.196,-1.685;-1.3314,-2.931,-1.7334;-2.7094,-2.732,-1.6141;-.6613,-2.8766,-2.9608;-3.4177,-2.4433,-2.7801;-1.4181,-2.5954,-4.0945;-2.7929,-2.3705,-4.0252;-4.4891,-2.2717,-2.7104;-.9145,-2.5278,-5.0555;1.6778,-2.6472,2.1408;1.1875,-2.3194,3.41;3.0365,-2.5957,1.8211;2.1048,-1.8694,4.355;3.9167,-2.1529,2.8103;3.4717,-1.7779,4.0767;1.7443,-1.5962,5.3439;4.9787,-2.1029,2.5813;3.5315,-3.0084,.468;2.9515,-2.5477,-.3387;4.5789,-2.7361,.3314;3.4539,-4.091,.3237;4.4323,-1.3194,5.1299;5.4202,-1.1125,4.7164;4.0777,-.4164,5.6326;4.5561,-2.0817,5.9051;-.2653,-2.4685,3.737;-.5575,-3.5235,3.7636;-.4955,-2.0408,4.7139;-.9,-1.9834,2.9897;.8155,-3.1097,-3.0489;1.3597,-2.5544,-2.2788;1.0665,-4.167,-2.9102;1.2049,-2.8021,-4.0201;-3.4005,-2.8458,-.29;-2.8699,-2.3043,.4982;-4.4191,-2.4592,-.3442;-3.4655,-3.8897,.0351;-3.5786,-2.0648,-5.2624;-3.9564,-2.982,-5.7257;-4.4455,-1.4368,-5.0466;-2.9664,-1.5582,-6.0117;.6662,3.0954,.0916;1.6819,3.533,.9481;.8008,3.3024,-1.2874;2.8043,4.1745,.4352;1.5933,3.3755,2.0193;1.9258,3.9411,-1.7942;.0241,2.9635,-1.967;2.9302,4.377,-.9349;3.5804,4.5199,1.1101;2.0159,4.0969,-2.8645;3.8058,4.8789,-1.3326;-1.1311,3.9003,2.7451;-.8135,1.6389,3.5227;-1.3012,4.3278,4.0537;-1.1932,4.6194,1.9324;-.9896,2.0714,4.834;-.625,.5919,3.3155;-1.2304,3.4128,5.1015;-1.4932,5.3756,4.2576;-.9399,1.354,5.647;-1.3676,3.7482,6.1239;-2.2231,2.6409,-.0478;-2.3239,3.8794,-.6857;-3.3616,1.8333,.0555;-3.5351,4.2877,-1.2355;-1.4578,4.5291,-.7595;-4.5715,2.2505,-.4825;-3.2962,.8699,.5546;-4.658,3.4748,-1.1388;-3.5995,5.2479,-1.7361;-5.4482,1.6176,-.3921;-5.6011,3.7974,-1.5668;-.8788,2.5502,2.4684;1.8447,.1248,-.3385;4.2854,.3809,-1.4648;5.254,.4425,-1.9564;2.9156,.2654,.4539;2.7283,.244,1.523;4.1829,.4142,-.0777;5.0474,.5332,.5629;3.2278,.2848,-2.2636; g16 Output=TS_PhPm_10_optbbt_r_qzsolv_CHCl3.log nprocshared=10 mem=45GB oldchk=TS_PhPm_10_optbbt_r chk=TS_PhPm_10_optbbt_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 TS_PhPm_10 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 99 100 101 102 103 104 193 1 31 12 12 1 1 14 14 12 1 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 12 1 1 12 12 12 12 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 14 12 1 12 1 12 1 14 192.9633000 1.0078250 30.9737634 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 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 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 3 1 1 0 0 1 1 2 2 0 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 2 0 1 0 1 0 1 2 1150.3800000 1.0000000 12.9400000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 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 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 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 4.5500000 (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 Chloroform 4.711300 2.090627 0.0592004 0.0552582 0.0437383 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= 5112 5069 5085 5092 5112 MxSgAt= 104 MxSgA2= 104. 1 Closed 1 1 1 -2561.89787876110 -2561.96188065878 -0.064001897681 -2562.14454820438 -0.182667545596 -2562.13771762644 0.006830577939 -2562.14914754515 -0.011429918706 -2562.15003329683 -0.000885751686 -2562.15008721281 -0.000053915972 -2562.15010942546 -0.000022212658 -2562.15011138277 -0.000001957309 -2562.15011197074 -0.000000587963 -2562.15011202500 -0.000000054268 -2562.15011203393 -0.000000008926 -2562.15011203805 -0.000000004122 -2562.15011203904 -0.000000000991 -2562.15011203933 -0.000000000286 -2562.15011203861 0.000000000719 -2562.15011203865 -0.000000000040 -2562.15011203891 -0.000000000264 -2562.15011204 18 2.482063123368e+03 -2.352038246126e+04 9.666321750042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6039797760 LenX= 5974543206 LenY= 5941956234 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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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 Ir H P C C H H N N C H C C C C C C H H H H H C C C C C C C H H C C C C C C H H C H H H C H H H C H H H C H H H C H H H C H H H C C C C H C H C H H H C C C H C H C H H H C C C C H C H C H H H C N C H C H C H N 0.388892 0.099688 -0.664978 -0.002986 -0.005356 0.344174 0.348816 -0.476554 -0.406384 -0.476587 0.453145 -0.544015 -1.249490 -0.141074 0.313546 0.019311 0.142994 0.142799 0.219162 0.139953 0.203556 0.272789 0.780205 0.005390 -0.658886 -0.762671 0.318086 0.371076 -0.764303 0.237908 0.170496 0.116692 -0.704765 -0.840004 0.240939 0.359329 -0.674755 0.228182 0.219127 0.467349 -0.097567 0.088874 0.031141 -0.025810 0.156553 0.119747 0.126980 0.480355 -0.009784 0.109491 -0.049701 0.505522 -0.054095 0.010292 0.066846 0.372512 -0.037688 0.163869 0.010618 0.027889 0.156846 0.138585 0.089536 -0.183443 0.038751 -0.321550 -0.044679 0.199055 0.029750 0.186189 -0.104143 0.232621 0.241043 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