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:-.9559,3.721,-.3853;.2796,3.0873,-.4687;.392,1.6955,-.5824;-.7702,.8869,-.6296;-2.0158,1.5562,-.4985;-2.1087,2.9464,-.3831;1.7814,1.1092,-.6154;2.0617,.1638,.5488;3.1815,-.7228,.3163;-.8373,-1.2184,-.7933;.8452,-1.57,-2.2091;-3.2703,.7204,-.3971;-2.7039,-.8194,.4158;1.1946,3.6866,-.4379;-3.0901,3.4192,-.2824;-1.0163,4.8085,-.2986;-3.658,.4295,-1.3891;-4.0808,1.2271,.1511;1.9315,.5507,-1.5491;2.511,1.9336,-.6244;2.1841,.7525,1.4895;-4.0858,-2.0061,.3724;-2.5105,-.3884,2.175;1.1679,-.4674,.6932;4.4459,-.0438,.1988;3.2268,-1.7954,1.2749;.7247,-.7221,-2.8954;1.7778,-1.4944,-1.6309;.9109,-2.4754,-2.8371;-.181,-2.5312,-1.5552;5.2405,-.7673,-.0406;4.4166,.6948,-.615;4.7435,.4899,1.1315;4.0334,-2.5,1.0186;3.4034,-1.4473,2.3191;2.2749,-2.3491,1.2625;-3.4675,-.0706,2.6159;-2.1202,-1.2559,2.7261;-1.7798,.4299,2.2436;-4.9838,-1.5887,.8529;-4.31,-2.2537,-.6746;-3.7911,-2.9298,.8907;-.992,-2.8918,-.9038;/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_nebtsh_noew_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1632.3866360071 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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