Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 103 103 (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 0 855.731161000001 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;99;101;1;8;9;96;103;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;98;100;102/rA:103nIrH0P0C0C0H0H0N0N0C0H0C0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0C0C0C0C0C0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0N0C0H0C0H0C0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1346,-.3467,.0199;1.2106,-.8691,-1.0824;1.0848,1.8159,-.2344;-.0002,-4.6349,.341;-1.3183,-4.3997,.521;.5692,-5.5493,.3294;-2.1482,-5.0631,.6985;.6034,-3.4041,.1518;-1.4919,-3.028,.4395;-.3105,-2.3918,.2039;1.4007,-.6225,.9493;-2.5744,1.0014,.1273;-1.5341,.7,1.0336;-1.684,1.2177,2.3277;-2.7969,1.9573,2.7132;-3.8115,2.2133,1.7991;-3.6934,1.7413,.5017;-.3598,-.3243,1.5429;-.9068,1.035,3.0641;-2.8667,2.3316,3.7289;-4.6851,2.7879,2.0864;-4.4681,1.9605,-.2258;-2.7712,-2.3939,.6088;-3.132,-1.9491,1.888;-3.6271,-2.3017,-.4895;-4.3753,-1.3447,2.0325;-4.8601,-1.6759,-.2925;-5.2479,-1.1873,.9526;-4.6669,-.9745,3.0123;-5.5361,-1.5777,-1.139;2.0227,-3.254,-.0318;2.8274,-3.09,1.0996;2.5388,-3.2848,-1.3279;4.1969,-2.9389,.8976;3.9165,-3.1278,-1.4767;4.7607,-2.9568,-.3801;4.842,-2.8091,1.763;4.3397,-3.1418,-2.4781;1.6374,-3.4698,-2.5083;2.1822,-3.3484,-3.4449;1.181,-4.4651,-2.5171;.8149,-2.7471,-2.4927;6.2418,-2.8202,-.5583;6.5104,-2.6413,-1.6008;6.647,-2.0036,.0449;6.7603,-3.7303,-.2415;2.2317,-3.0732,2.4734;3.0004,-2.937,3.2344;1.501,-2.2646,2.5818;1.7017,-4.0044,2.6982;-3.2645,-2.89,-1.8184;-3.5162,-3.9558,-1.8531;-3.8115,-2.4045,-2.628;-2.1961,-2.81,-2.0321;-2.2203,-2.1394,3.0602;-2.5882,-1.6015,3.9346;-2.1366,-3.1974,3.3317;-1.2027,-1.7942,2.8533;-6.5701,-.5113,1.1422;-7.2399,-1.1159,1.7608;-6.4541,.4489,1.6536;-7.0753,-.332,.1917;.0031,2.9104,-1.2092;.0463,2.8574,-2.6077;-.9944,3.669,-.5872;-.8735,3.5696,-3.3664;.8081,2.2606,-3.1024;-1.914,4.3789,-1.3512;-1.0568,3.7016,.4971;-1.8539,4.3335,-2.7399;-.8235,3.529,-4.4495;-2.677,4.9707,-.8557;-2.5671,4.8952,-3.3342;3.1595,3.0438,-1.6714;3.5453,.7418,-1.0583;4.4228,3.1028,-2.2446;2.5209,3.9221,-1.6934;4.8119,.8088,-1.6287;3.2102,-.1829,-.5994;5.2511,1.9847,-2.2251;4.761,4.0239,-2.7068;5.4528,-.0664,-1.6093;6.2375,2.0329,-2.674;1.4237,2.7221,1.3179;1.5399,4.1167,1.3236;1.6753,2.0164,2.4971;1.8786,4.7886,2.491;1.36,4.6831,.4148;2.02,2.6915,3.6626;1.6054,.9328,2.5001;2.1171,4.078,3.6629;1.9601,5.8702,2.4836;2.2143,2.132,4.5716;2.3834,4.6048,4.5729;2.705,1.8581,-1.0816;-1.3068,-.0526,-1.5778;-3.2242,.8125,-2.3051;-4.1682,1.3248,-2.2228;-1.3839,-.2545,-2.8932;-.5769,-.7573,-3.4039;-2.5798,.2686,-3.3944;-2.927,.2593,-4.4142;-2.4329,.6096,-1.2211; g16 Output=TS_PhPz_CHAct_4_optbbt_qzsolv.log nprocshared=20 mem=90GB oldchk=TS_PhPz_CHAct_4_optbbt chk=TS_PhPz_CHAct_4_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 TS_PhPz_CHAct_4 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 99 100 101 102 103 193 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 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 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 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 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 103 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 0.0657408 0.0558425 0.0424539 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= 4988 4947 4960 4967 4988 MxSgAt= 103 MxSgA2= 103. 1 Closed 1 1 1 -2523.76674742693 -2523.83038760843 -0.063640181501 -2524.01561023899 -0.185222630567 -2524.01229566159 0.003314577409 -2524.01725890782 -0.004963246234 -2524.01739420220 -0.000135294384 -2524.01747363400 -0.000079431798 -2524.01749245567 -0.000018821671 -2524.01749433119 -0.000001875514 -2524.01749466333 -0.000000332138 -2524.01749468806 -0.000000024733 -2524.01749469478 -0.000000006727 -2524.01749469685 -0.000000002070 -2524.01749469716 -0.000000000306 -2524.01749469727 -0.000000000106 -2524.01749469669 0.000000000578 -2524.01749470 16 2.444115779837e+03 -2.303998273189e+04 9.458269456079e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12015919282 LenY= 11984149150 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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13.00548 13.01574 13.04734 13.05112 13.08000 13.08380 13.10377 13.12715 13.13537 13.15356 13.18258 13.21665 13.32267 13.33146 13.35334 13.36825 13.37684 13.38102 13.60124 13.61897 13.65268 13.65627 13.67834 13.69202 19.07432 19.14273 19.19012 21.66787 28.26287 28.30680 28.42272 28.45186 28.49240 28.64050 28.69134 28.74040 28.75340 28.76077 28.78190 28.79569 28.80427 28.80967 28.81113 28.83620 28.84517 28.85826 28.86852 28.90591 28.96597 29.08719 29.12023 29.13162 29.13896 29.14927 29.15336 29.17004 29.19781 29.26887 29.29828 29.30317 29.31629 29.31771 29.36347 29.38885 29.45201 29.45744 29.45847 29.47264 29.50498 29.59652 29.59862 29.60387 29.60480 29.61378 29.61790 29.63919 38.35570 38.52819 38.54347 38.68485 46.10971 46.12569 47.02331 65.90012 72.20601 149.03427 149.08137 149.20756 149.24927 149.29522 149.36605 149.47261 149.48979 149.51063 149.52422 149.54049 149.55140 149.56638 149.57686 149.58087 149.58508 149.60138 149.62506 149.65775 149.68658 149.74448 149.80699 149.80793 149.83778 149.84407 149.84558 149.86082 149.87711 149.90984 149.98703 149.99105 150.00602 150.00891 150.02835 150.09094 150.12174 150.18318 150.18839 150.19629 150.20418 150.21069 150.31185 150.31768 150.31924 150.32458 150.32883 150.33396 150.35568 199.64925 199.85699 199.86223 200.02685 376.30849 385.03479 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 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 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 0.379658 0.210303 -0.475177 -0.032691 0.032717 0.340362 0.340097 -0.384916 -0.444010 -0.681949 0.366321 -0.745727 -1.161993 0.150934 0.251541 0.101107 0.166147 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