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:-.9562,3.7211,-.384;.2794,3.0875,-.4678;.3917,1.6958,-.5818;-.7705,.8871,-.6289;-2.0161,1.5563,-.4974;-2.1089,2.9466,-.3818;1.7811,1.1095,-.6156;2.062,.1636,.5481;3.1816,-.723,.3145;-.8375,-1.2181,-.7928;.845,-1.5697,-2.2089;-3.2705,.7206,-.396;-2.704,-.8193,.4166;1.1944,3.6869,-.4371;-3.0903,3.4193,-.2807;-1.0165,4.8087,-.2971;-3.6583,.4298,-1.388;-4.081,1.2271,.1525;1.9308,.5514,-1.5495;2.5107,1.9339,-.6246;2.185,.7519,1.4889;-4.0857,-2.0062,.3731;-2.5105,-.3887,2.1759;1.1683,-.4677,.6927;4.446,-.044,.1965;3.2275,-1.7959,1.2728;.7246,-.7216,-2.8949;1.7776,-1.4942,-1.6306;.9104,-2.475,-2.8371;-.1814,-2.5307,-1.5548;5.2404,-.7674,-.0437;4.4162,.6949,-.617;4.7442,.4893,1.1291;4.034,-2.5004,1.0157;3.4048,-1.4482,2.3169;2.2756,-2.3496,1.2607;-3.4676,-.071,2.6168;-2.1202,-1.2562,2.7268;-1.7798,.4296,2.2446;-4.9837,-1.589,.8537;-4.31,-2.2536,-.674;-3.7909,-2.93,.8911;-.9918,-2.8914,-.903;/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_cc_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1632.3961381898 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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