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:-.7927,3.7831,-.3868;.5106,3.2961,-.375;.779,1.9283,-.5279;-.2802,1.0208,-.7314;-1.6014,1.5241,-.6531;-1.8548,2.8889,-.4961;2.1856,1.4395,-.3015;2.2829,.6026,.9773;1.8806,-.7889,.8007;-.062,-1.0591,-1.0185;1.2821,-.7815,-2.6074;-2.7293,.5212,-.6562;-2.0524,-.9587,.2141;1.3443,3.9894,-.2251;-2.8856,3.253,-.4515;-.982,4.8536,-.2751;-2.9765,.1898,-1.6801;-3.6494,.9071,-.1875;2.5489,.8445,-1.1517;2.8624,2.3023,-.2055;3.3164,.6422,1.3832;-3.3173,-2.2651,.0328;-2.1721,-.49,1.9787;1.631,1.0572,1.7389;2.974,-1.5787,.2672;1.4027,-1.3695,2.0388;1.4117,.285,-2.8396;2.2646,-1.2301,-2.391;.8994,-1.2727,-3.5152;-.6864,-2.1159,-1.985;2.6296,-2.5968,.0393;3.3462,-1.1362,-.6653;3.8208,-1.6353,.9842;1.0609,-2.3991,1.8593;2.1898,-1.3948,2.8232;.5547,-.7874,2.4219;-3.2129,-.2638,2.2576;-1.7947,-1.3038,2.6139;-1.5534,.4049,2.138;-4.2999,-1.932,.4007;-3.3994,-2.5358,-1.0297;-3.0061,-3.1594,.592;.1078,-2.6805,-1.1837;/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_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1706.4756558233 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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