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:-.9583,3.7213,-.3825;.2774,3.0882,-.468;.3902,1.6965,-.5822;-.7718,.8873,-.6277;-2.0174,1.556,-.4944;-2.1107,2.9462,-.3786;1.7797,1.1108,-.6178;2.0624,.1647,.5454;3.1819,-.7216,.3102;-.8381,-1.2179,-.7918;.8423,-1.5683,-2.2103;-3.2713,.7197,-.3912;-2.7029,-.82,.4205;1.1922,3.6879,-.4386;-3.0922,3.4185,-.2762;-1.019,4.8088,-.2954;-3.6606,.4288,-1.3826;-4.0812,1.2259,.1585;1.9287,.553,-1.552;2.509,1.9355,-.6273;2.1863,.7528,1.4862;-4.0843,-2.0074,.3792;-2.5068,-.3893,2.1795;1.169,-.4669,.6909;4.446,-.0422,.1909;3.2291,-1.7948,1.268;.7204,-.7201,-2.8961;1.7757,-1.4925,-1.6334;.9073,-2.4734,-2.8389;-.1826,-2.5301,-1.5552;5.2403,-.7653,-.0505;4.4151,.697,-.6222;4.7452,.4908,1.1234;4.0355,-2.4991,1.0098;3.4076,-1.4474,2.3121;2.2774,-2.3487,1.2569;-3.4633,-.0722,2.6221;-2.1151,-1.2566,2.7297;-1.7765,.4294,2.247;-4.9817,-1.5905,.8613;-4.3102,-2.2549,-.6675;-3.7883,-2.9311,.8967;-.992,-2.8912,-.902;/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-22_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1632.4207872350 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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