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:-.9565,3.7208,-.3859;.2792,3.0873,-.469;.3917,1.6955,-.5824;-.7705,.8867,-.6295;-2.0161,1.5559,-.4986;-2.1091,2.9461,-.3836;1.7811,1.1094,-.6156;2.0618,.1635,.5482;3.182,-.7224,.3154;-.8373,-1.2187,-.7926;.8456,-1.5702,-2.2078;-3.2705,.72,-.3971;-2.7041,-.8195,.4163;1.1941,3.6867,-.4383;-3.0906,3.4188,-.283;-1.0169,4.8084,-.2994;-3.6582,.4288,-1.3891;-4.0812,1.2267,.151;1.9314,.5512,-1.5494;2.5106,1.9339,-.6243;2.1837,.7518,1.4892;-4.0858,-2.0064,.3731;-2.5108,-.388,2.1754;1.1683,-.4682,.6921;4.4461,-.0427,.1986;3.2276,-1.7956,1.2734;.7254,-.7221,-2.894;1.7778,-1.4946,-1.6291;.9114,-2.4754,-2.836;-.1808,-2.5314,-1.5542;5.2411,-.7657,-.0411;4.4167,.6963,-.6148;4.7433,.4905,1.1316;4.0347,-2.4996,1.0168;3.4039,-1.448,2.3178;2.276,-2.3497,1.2605;-3.468,-.0703,2.6161;-2.1204,-1.2551,2.7267;-1.7803,.4305,2.2437;-4.9839,-1.589,.8535;-4.31,-2.2543,-.6738;-3.791,-2.93,.8916;-.9917,-2.8919,-.9024;/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_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1632.3977493239 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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