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:-.6482,4.0096,-.0167;.6531,3.517,-.0045;.915,2.1473,-.1502;-.1482,1.2438,-.3503;-1.4671,1.7524,-.2716;-1.7141,3.1191,-.1196;2.3187,1.6523,.0813;2.4077,.8182,1.3624;1.9991,-.5715,1.187;.0629,-.8349,-.6469;1.4128,-.5486,-2.2298;-2.6,.7552,-.2755;-1.9323,-.7381,.5791;1.4907,4.207,.1391;-2.7432,3.4878,-.0756;-.8327,5.0816,.0895;-2.8538,.4323,-1.3006;-3.5159,1.1442,.1989;2.6819,1.0522,-.7652;3.0003,2.5115,.1762;3.4398,.8543,1.772;-3.2018,-2.0358,.3705;-2.0658,-.3021,2.3514;1.7554,1.2775,2.1207;3.0922,-1.3675,.6619;1.5084,-1.147,2.4226;1.5401,.5198,-2.4543;2.396,-.9951,-2.0119;1.0361,-1.0353,-3.1424;-.5579,-1.8809,-1.6267;2.7458,-2.3851,.4355;3.471,-.9293,-.2701;3.9352,-1.4241,1.3835;1.1568,-2.173,2.2414;2.29,-1.1802,3.2121;.6642,-.5559,2.8002;-3.1112,-.0972,2.6295;-1.6798,-1.123,2.972;-1.4612,.5985,2.5322;-4.1857,-1.6994,.7319;-3.2749,-2.297,-.6948;-2.9013,-2.9366,.9249;.2273,-2.4562,-.8205;/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-23_qcits_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1705.8801251573 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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