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:-.6808,3.9334,.0585;.6155,3.4342,-.0136;.8641,2.0823,-.292;-.2143,1.2034,-.528;-1.5263,1.7109,-.3542;-1.7576,3.0615,-.0857;2.2754,1.5769,-.1436;2.4962,.9172,1.219;1.891,-.4005,1.3475;-.0381,-.8571,-1.011;1.3966,-.525,-2.5068;-2.6751,.7284,-.3914;-1.9768,-.8289,.3036;1.462,4.1063,.1586;-2.7822,3.4326,.0191;-.8525,4.9942,.2547;-2.998,.5055,-1.4235;-3.5555,1.0808,.1713;2.5313,.8582,-.9317;2.9832,2.4155,-.2352;3.5857,.8584,1.4352;-3.2662,-2.111,.1405;-1.9059,-.5008,2.0965;2.0619,1.5709,1.9914;2.7354,-1.4305,.7729;1.5958,-.7221,2.7236;1.6028,.545,-2.6447;2.3371,-1.056,-2.2822;1.0403,-.9192,-3.4718;-.6627,-1.6615,-2.1575;2.2501,-2.4116,.8696;2.8993,-1.249,-.2969;3.7288,-1.4778,1.2737;1.0629,-1.6832,2.7799;2.5113,-.8074,3.3493;.9546,.0529,3.1689;-2.8914,-.2005,2.4844;-1.5616,-1.3987,2.6273;-1.1809,.3079,2.2624;-4.2105,-1.8023,.6146;-3.4427,-2.3119,-.9257;-2.9124,-3.0401,.6089;.1653,-2.4508,-1.204;/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_degsm_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1695.4477095632 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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