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:-.9549,3.7234,-.3764;.2802,3.0893,-.4635;.3915,1.6976,-.5797;-.7713,.8896,-.6258;-2.0162,1.5594,-.4909;-2.108,2.9495,-.3731;1.7805,1.1106,-.6168;2.0628,.1626,.5449;3.1814,-.7243,.3081;-.8399,-1.2153,-.7929;.8394,-1.5654,-2.213;-3.2709,.7242,-.3883;-2.7037,-.8172,.4209;1.1956,3.688,-.4336;-3.089,3.4227,-.2695;-1.0144,4.8109,-.2878;-3.6609,.4352,-1.3799;-4.08,1.2304,.1626;1.9284,.5539,-1.5519;2.5105,1.9345,-.6256;2.1876,.7493,1.4865;-4.0862,-2.0032,.3785;-2.5062,-.3893,2.1804;1.1689,-.4684,.6899;4.446,-.0459,.189;3.2282,-1.7988,1.2645;.718,-.7159,-2.8973;1.7733,-1.4916,-1.6366;.903,-2.4695,-2.8431;-.186,-2.527,-1.5586;5.2396,-.7694,-.0536;4.4154,.6944,-.6232;4.7461,.4857,1.1221;4.0338,-2.5034,1.005;3.4074,-1.4528,2.3089;2.2759,-2.3518,1.2532;-3.4621,-.0719,2.6239;-2.115,-1.2578,2.7291;-1.775,.4286,2.2487;-4.983,-1.5861,.8617;-4.3129,-2.2489,-.6684;-3.7909,-2.9279,.8946;-.9955,-2.8883,-.9057;/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_dhs_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1632.4056960526 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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