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:-.2597,3.2026,.4414;-.227,1.8773,.2942;.9029,1.4256,.8561;1.596,2.4601,1.3617;.8865,3.6277,1.1212;1.34,-.0584,.7928;.2068,-.9361,1.3732;-1.0509,-.8694,.9232;-1.7704,-1.7605,1.6043;-.9534,-2.4345,2.5211;.3001,-1.8705,2.3364;-1.6122,.5998,-.5668;1.6196,-.443,-.6613;.6813,-.2575,-1.5939;1.193,-.6849,-2.741;2.504,-1.1645,-2.5528;2.7336,-.9867,-1.1989;.6063,-.6283,-3.6577;3.6038,-1.2041,-.5831;3.1852,-1.5745,-3.2942;2.3385,-.2071,1.467;1.2526,-2.0678,2.8225;2.5502,2.2913,1.8547;-1.2362,-3.2142,3.2228;1.1589,4.6416,1.4006;-2.837,-1.8683,1.416;-1.1033,3.7717,.0584;-2.3088,-.8873,-2.372;-2.0096,1.7095,-1.5806;-3.0067,-.718,-1.538;-3.1562,-1.6549,-.9865;-3.1678,.2737,-.5637;-3.96,-.3907,-1.977;/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_5_freq HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 345 ENuc 1553.5309618115 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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