Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 7s4p1d 7s6p5d1f 4s1p 3s2p1d 3s2p1d 3s2p1d 6s3p2d1f 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 C N N C C B N N C C C Pt N N C C C H H H H H H H H H H H H C H H H 1 2 2 1 1 3 2 2 1 1 1 4 2 2 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 1 5 5 5 1 Pt ECP Def2-ECP 11 Pt 1 410.0362 AuxInfo=1/0/N:5,10,16,1,9,15,4,11,17,6,2,8,14,3,7,13;30;12;29/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11-1,12-1,13.2;;;/rA:33nC3NNC3C3B4NNC3C3C3PtNN2C3C3C3HHHHHHHHHHHHC5HH2H/rB:s1;s2;s3;s1s4;s3;s6;s7;s8;s9;s7s10;s2s8;s6;s13;s14;s15;s13s16;s15;s17;s16;s6;s11;s4;s10;s5;s9;s1;;s12;s12s28;s30;s12s30;s30;/rC:-.2582,3.2025,.4413;-.226,1.8772,.2941;.9037,1.4251,.856;1.5972,2.4593,1.3615;.8882,3.6272,1.1209;1.3402,-.0591,.7926;.2067,-.9364,1.3732;-1.0511,-.869,.9236;-1.7708,-1.7598,1.6047;-.954,-2.4342,2.5213;.2998,-1.8709,2.3363;-1.6119,.6002,-.5665;1.6192,-.4437,-.6615;.6806,-.2581,-1.5937;1.1919,-.6853,-2.7411;2.5031,-1.1648,-2.5535;2.7331,-.9872,-1.1997;.6049,-.6286,-3.6577;3.6036,-1.2045,-.5842;3.1841,-1.5745,-3.2953;2.3387,-.2083,1.4667;1.2523,-2.0685,2.8223;2.5515,2.2902,1.8545;-1.2369,-3.2138,3.2232;1.1611,4.641,1.4002;-2.8375,-1.8671,1.4167;-1.1015,3.7719,.0582;-2.3096,-.8871,-2.3711;-2.009,1.71,-1.5805;-3.0075,-.7168,-1.5373;-3.1579,-1.6534,-.9856;-3.1677,.2751,-.563;-3.9603,-.3886,-1.9766;/R:/0/N:16,5,10,15,17,4,11,1,9,30,6,14,13,3,7,2,8,12,32/E:(2,3)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.5,11.4,12.2,18.5,19.2 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 1087 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-25_nebtsh_4_freq HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 345 ENuc 1553.5494440780 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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