Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 7s6p5d1f 10s7p1d 4s1p 3s2p1d 3s2p1d 6s3p2d1f 4s3p1d 2s1p 0 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 C C C C C C C C N Pt C C P H H H H H H H H C C H C C H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 2 3 1 1 4 5 5 5 5 5 5 5 5 1 1 5 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 1 Pt ECP Def2-ECP 9 Pt 1 408.20826099999994 AuxInfo=1/0/N:25,26,22,23,1,2,6,7,8,4,12,3,5,9,13;11;10;30;43/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.2,12.3,13.3;1.3;;;/rA:43nC3C3C3C3C3C3CCNPtCCP4HHHHHHHHCCHCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s4;s10;s5;s10s12;s2;s6;s1;s12;s12;s7;s7;s8;s13;s13;s8;s9;s9;s11;s11;s11;s10;s25;s25;s25;s26;s26;s26;s23;s23;s23;s22;s22;s22;s10;/rC:-.5005,3.9977,-.1159;.7337,3.3612,-.2078;.8405,1.9694,-.3217;-.3247,1.1653,-.3677;-1.5667,1.8353,-.2179;-1.6551,3.2258,-.0994;2.2252,1.3717,-.3419;2.4762,.4311,.8329;3.6095,-.4485,.6443;-.3947,-.9374,-.5604;1.2729,-1.2635,-2.0014;-2.8184,.9984,-.0865;-2.2245,-.5437,.7031;1.6509,3.9576,-.1821;-2.6345,3.7003,.0152;-.5581,5.0861,-.0323;-3.2381,.7115,-1.0663;-3.6108,1.5023,.4902;2.3813,.8063,-1.2704;2.9625,2.1883,-.3454;2.5607,1.0239,1.7746;-3.6111,-1.7262,.7191;-1.95,-.1197,2.453;1.582,-.2066,.9478;4.8705,.2425,.5603;3.6348,-1.5036,1.6223;1.1591,-.3889,-2.655;2.2088,-1.2188,-1.4253;1.3225,-2.1459,-2.6618;.2498,-2.2331,-1.3605;5.6802,-.4765,.364;4.8639,.966,-.2685;5.1282,.7965,1.4924;4.4569,-2.2041,1.4045;3.7751,-1.1357,2.6654;2.6893,-2.0676,1.5904;-2.8833,.1935,2.9449;-1.53,-.9902,2.9761;-1.2168,.6989,2.4882;-4.4852,-1.3027,1.2358;-3.8799,-1.9762,-.3165;-3.2977,-2.6484,1.2281;-.5524,-2.6083,-.7026;/R:/0/N:25,26,22,23,11,1,2,6,7,8,12,3,5,4,9,13,10/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,16.4,17.5 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 1161 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-22_dneb_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1634.2409798452 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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