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:-.9584,3.7203,-.3863;.2775,3.0875,-.4698;.3908,1.6957,-.5829;-.771,.8863,-.6295;-2.017,1.5548,-.4983;-2.1107,2.9451,-.3835;1.7805,1.1103,-.6162;2.0618,.1649,.5479;3.1819,-.7211,.3147;-.8367,-1.2192,-.7921;.8457,-1.5697,-2.2081;-3.2708,.7183,-.3963;-2.7033,-.8207,.4172;1.1922,3.6874,-.4394;-3.0924,3.4173,-.2827;-1.0194,4.8079,-.3001;-3.6587,.4267,-1.388;-4.0816,1.2247,.152;1.9307,.5519,-1.5499;2.5096,1.9351,-.6254;2.1844,.7536,1.4885;-4.0844,-2.0084,.3747;-2.5098,-.3888,2.1763;1.1684,-.4668,.6926;4.4459,-.0415,.1967;3.2282,-1.7938,1.2733;.7244,-.7219,-2.8944;1.7783,-1.4932,-1.63;.9118,-2.475,-2.8361;-.1793,-2.5317,-1.5532;5.2408,-.7646,-.0432;4.4159,.6972,-.617;4.7438,.4922,1.1292;4.035,-2.498,1.0165;3.4051,-1.4457,2.3174;2.2766,-2.3479,1.2613;-3.467,-.0715,2.6172;-2.1188,-1.2557,2.7276;-1.7797,.4301,2.2443;-4.9826,-1.5914,.8552;-4.3087,-2.2566,-.6722;-3.7889,-2.9317,.8932;-.9902,-2.8924,-.901;/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_4_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1632.4226018417 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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