Gaussian 16 18-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 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 0 857.723861000001 AuxInfo=1/0/N:4;5;10;12;13;14;15;16;17;23;24;25;26;27;28;31;32;33;34;35;36;39;43;47;51;55;59;63;64;65;66;68;70;74;75;76;78;80;84;85;86;87;89;91;95;97;98;101;1;8;9;96;102;3;2;6;7;11;18;19;20;21;22;29;30;37;38;40;41;42;44;45;46;48;49;50;52;53;54;56;57;58;60;61;62;67;69;71;72;73;77;79;81;82;83;88;90;92;93;94;99;100;103;104/rA:104nIrH0P0C0C0H0H0N0N0C0H0C0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0C0C0C0C0C0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0N0C0C0H0H0C0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2884,-.2665,.1974;1.3625,.001,-.8912;.4435,2.0711,.3826;1.8423,-4.1906,-.2788;.5676,-4.5448,-.0194;2.7258,-4.783,-.4481;.1095,-5.5106,.1051;1.8801,-2.8078,-.2903;-.1621,-3.3671,.1116;.6454,-2.2716,-.0415;1.4527,-.3348,1.2699;-3.488,.4464,-.2869;-3.7085,1.6988,.2875;-4.6401,1.8421,1.3077;-5.3669,.7422,1.7496;-5.1612,-.5029,1.1668;-4.2268,-.6535,.1492;-3.1605,2.5675,-.0573;-4.8012,2.8194,1.7492;-6.1024,.8584,2.5384;-5.7364,-1.3613,1.4974;-4.0732,-1.6231,-.3157;-1.5582,-3.4056,.4427;-2.0314,-2.7712,1.6;-2.4037,-4.1937,-.3537;-3.3251,-3.0671,2.0235;-3.7006,-4.429,.1006;-4.1676,-3.9167,1.3101;-3.6894,-2.5986,2.9341;-4.3594,-5.0435,-.5084;3.1032,-2.0636,-.4382;3.9135,-1.8998,.689;3.4529,-1.553,-1.6929;5.1081,-1.1969,.531;4.6461,-.8412,-1.7924;5.4909,-.6579,-.6963;5.751,-1.0606,1.3972;4.9302,-.4311,-2.7587;2.5931,-1.7861,-2.896;2.7849,-1.0401,-3.6695;2.7886,-2.7698,-3.337;1.5313,-1.7552,-2.6453;6.7731,.1022,-.8446;7.3171,.1676,.0992;7.4344,-.373,-1.5745;6.5936,1.1211,-1.201;3.5066,-2.4506,2.0198;4.1814,-2.1149,2.8074;2.4923,-2.1354,2.2843;3.5098,-3.5454,2.0261;-1.9627,-4.7677,-1.6688;-1.5664,-5.7833,-1.5712;-2.809,-4.8293,-2.3552;-1.1827,-4.1662,-2.1417;-1.227,-1.7531,2.3449;-.1848,-2.0378,2.4969;-1.2556,-.7761,1.8084;-1.6688,-1.5355,3.3197;-5.5461,-4.2379,1.7989;-6.3066,-3.9819,1.055;-5.6558,-5.3074,1.9996;-5.7828,-3.7058,2.7217;.3557,2.7721,-1.313;1.5139,2.8015,-2.099;-.8655,3.1023,-1.9098;1.4492,3.1565,-3.4419;2.4741,2.5479,-1.658;-.9279,3.4642,-3.2511;-1.7789,3.0876,-1.325;.2292,3.4878,-4.0232;2.3584,3.1838,-4.0334;-1.8844,3.7318,-3.6895;.1822,3.774,-5.0685;2.2248,3.9331,1.5321;3.2103,1.8476,.8322;3.4751,4.3885,1.9331;1.3599,4.5747,1.665;4.4597,2.3105,1.23;3.1151,.8507,.4125;4.5954,3.579,1.7829;3.5715,5.3776,2.3679;5.327,1.6681,1.1156;5.5698,3.9345,2.1007;-.7414,3.0217,1.3935;-1.1567,4.321,1.0831;-1.2042,2.422,2.5688;-2.0304,4.9972,1.9281;-.7935,4.8082,.1829;-2.0627,3.1055,3.42;-.8796,1.4143,2.8182;-2.4818,4.3922,3.0974;-2.349,6.0039,1.6786;-2.4107,2.6318,4.3319;-3.157,4.9258,3.7581;2.0783,2.6567,.9794;-1.3396,-.1152,-1.402;-.8883,-.2134,-2.7984;-2.1263,.1326,-3.6254;-.0551,.4794,-2.9615;-2.5149,-.6982,-4.2178;-2.5699,.2597,-1.428;-3.1293,.46,-2.6297;-2.0001,1.0032,-4.2699;-.5184,-1.2261,-2.9859; g16 Output=IrH2PhOxIMesPPh3_3_optbbt_rot_12ts2_r_qzsolv_CHCl3.log nprocshared=10 mem=45GB oldchk=IrH2PhOxIMesPPh3_3_optbbt_rot_12ts2_r chk=IrH2PhOxIMesPPh3_3_optbbt_rot_12ts2_r_qzsolv_CHCl3 #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=7,74=-53,116=-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 IrH2PhOxIMesPPh3_3_opt rot ts 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 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 12 1 1 12 16 1 1 192.9633000 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 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 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 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 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 0 1 1 0 0 1 1 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 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 3.6000000 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= 5 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 0.0638547 0.0521137 0.0391757 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 4891 4840 4851 4862 4891 MxSgAt= 104 MxSgA2= 104. 1 Closed 1 1 1 -2544.87817965799 -2544.94178458826 -0.063604930272 -2545.10496697334 -0.163182385077 -2545.10530511496 -0.000338141619 -2545.12808452729 -0.022779412331 -2545.12840930325 -0.000324775961 -2545.12847368929 -0.000064386040 -2545.12848444949 -0.000010760199 -2545.12848572640 -0.000001276912 -2545.12848636479 -0.000000638391 -2545.12848640864 -0.000000043845 -2545.12848641320 -0.000000004562 -2545.12848641462 -0.000000001421 -2545.12848641464 -0.000000000018 -2545.12848641481 -0.000000000176 -2545.12848641456 0.000000000251 -2545.12848641 16 2.465370558707e+03 -2.287698162701e+04 9.359909395577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6039797760 LenX= 5975386431 LenY= 5943220519 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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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 C H H C O H H 0.270810 0.104022 -0.153114 0.044572 -0.100214 0.343276 0.335936 -0.411465 -0.259831 -0.625524 0.365131 -0.385395 -0.169755 -0.069872 0.075013 -0.042427 -0.053672 0.193469 0.130511 0.206020 0.003695 0.160749 0.093424 -0.702939 -0.654296 0.293504 0.179752 -0.681512 0.161963 0.237065 0.019974 -0.730665 -0.578736 0.306702 0.239619 -0.764512 0.204514 0.233737 0.366811 0.141858 0.001055 -0.076314 0.074189 0.119874 0.118587 0.065720 0.338150 0.166996 0.024305 0.038959 0.098135 0.092804 0.182831 0.042275 0.414745 0.138929 -0.157499 0.194214 0.050421 0.067780 0.128117 0.111604 -0.405089 0.041992 -0.105561 0.003262 0.168854 -0.031563 0.074143 -0.102232 0.215055 0.221166 0.213765 0.038479 -0.255656 -0.087840 0.184839 -0.114019 0.029145 -0.006175 0.202995 0.148819 0.203821 -0.784617 0.010832 -0.071061 -0.003885 0.232368 -0.037577 0.249607 -0.079723 0.217318 0.208806 0.204423 -0.355263 -0.898849 0.128998 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