Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 7s4p1d 7s6p5d1f 4s1p 3s2p1d 3s2p1d 3s2p1d 6s3p2d1f 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 C N N C C B N N C C C Pt N N C C C H H H H H H H H H H H H C H H H 1 2 2 1 1 3 2 2 1 1 1 4 2 2 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 1 5 5 5 1 Pt ECP Def2-ECP 11 Pt 1 410.0362 AuxInfo=1/0/N:5,10,16,1,9,15,4,11,17,6,2,8,14,3,7,13;30;12;29/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11-1,12-1,13.2;;;/rA:33nC3NNC3C3B4NNC3C3C3PtNN2C3C3C3HHHHHHHHHHHHC5HH2H/rB:s1;s2;s3;s1s4;s3;s6;s7;s8;s9;s7s10;s2s8;s6;s13;s14;s15;s13s16;s15;s17;s16;s6;s11;s4;s10;s5;s9;s1;;s12;s12s28;s30;s12s30;s30;/rC:-.2572,3.2032,.4416;-.2258,1.8779,.2941;.9035,1.4249,.8562;1.5974,2.4586,1.3622;.8893,3.6271,1.1218;1.3393,-.0594,.7929;.2049,-.9358,1.3728;-1.0528,-.8667,.9232;-1.7738,-1.7562,1.6047;-.9579,-2.4317,2.5213;.2967,-1.8702,2.3361;-1.6125,.6024,-.5678;1.6191,-.444,-.6611;.6809,-.2581,-1.5937;1.1924,-.6856,-2.7408;2.5034,-1.1655,-2.5527;2.7329,-.9881,-1.1987;.6057,-.6288,-3.6575;3.6031,-1.2056,-.5829;3.1845,-1.5756,-3.2941;2.3373,-.2092,1.4676;1.2489,-2.0691,2.8221;2.5514,2.2888,1.8555;-1.242,-3.2108,3.2233;1.1627,4.6406,1.4014;-2.8407,-1.862,1.4168;-1.1,3.7732,.0584;-2.319,-.8692,-2.3885;-2.0097,1.7118,-1.5821;-3.0015,-.7204,-1.5382;-3.1228,-1.6635,-.9905;-3.1677,.2758,-.568;-3.97,-.4088,-1.9556;/R:/0/N:16,5,10,15,17,4,11,1,9,30,6,14,13,3,7,2,8,12,32/E:(2,3)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.5,11.4,12.2,18.5,19.2 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 1087 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-25_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 345 ENuc 1553.6170851936 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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