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:-.259,3.2026,.441;-.2265,1.8773,.2939;.9032,1.4254,.856;1.5964,2.4598,1.3616;.8872,3.6276,1.1209;1.34,-.0587,.7929;.2066,-.9361,1.3733;-1.0511,-.8691,.9233;-1.7708,-1.7599,1.6044;-.9541,-2.4341,2.5213;.2995,-1.8705,2.3366;-1.6119,.6,-.5669;1.6195,-.4434,-.6611;.6812,-.2579,-1.5937;1.1929,-.6854,-2.7408;2.5039,-1.1649,-2.5527;2.7335,-.9871,-1.1988;.6061,-.6287,-3.6576;3.6037,-1.2044,-.583;3.1851,-1.5749,-3.2941;2.3384,-.2076,1.4672;1.252,-2.0679,2.8228;2.5506,2.2909,1.8548;-1.2371,-3.2137,3.2231;1.1598,4.6414,1.4002;-2.8375,-1.8676,1.4161;-1.1023,3.7718,.0578;-2.3093,-.8867,-2.3723;-2.0091,1.7097,-1.581;-3.0069,-.7175,-1.538;-3.1561,-1.6545,-.9866;-3.1677,.2744,-.5639;-3.9603,-.3902,-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_noew_freq HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 345 ENuc 1553.5396197163 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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