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:-.7977,3.7839,-.3685;.5066,3.2995,-.3527;.7786,1.9332,-.5124;-.2776,1.0248,-.727;-1.6003,1.5249,-.6528;-1.8573,2.8881,-.4888;2.1849,1.4458,-.2815;2.2769,.6014,.9928;1.8778,-.7897,.806;-.0534,-1.0529,-1.0258;1.2987,-.7627,-2.6058;-2.726,.5197,-.6683;-2.0508,-.9643,.1963;1.338,3.9936,-.1942;-2.8891,3.2499,-.4476;-.9899,4.8533,-.2513;-2.9668,.1941,-1.6956;-3.6495,.9007,-.2024;2.5537,.8565,-1.1333;2.8597,2.3092,-.1768;3.3081,.6403,1.4045;-3.3121,-2.272,-.0005;-2.1813,-.5073,1.9632;1.6202,1.0503,1.7536;2.9754,-1.5746,.2738;1.3943,-1.3782,2.0382;1.4272,.3055,-2.8307;2.281,-1.2104,-2.3868;.922,-1.2491,-3.5185;-.6702,-2.1045,-2.0024;2.6338,-2.5919,.038;3.352,-1.126,-.654;3.8183,-1.6342,.9952;1.0553,-2.4073,1.851;2.1773,-1.4067,2.8266;.5434,-.7998,2.4201;-3.224,-.2846,2.2377;-1.8062,-1.3246,2.5953;-1.565,.3875,2.1318;-4.2972,-1.9435,.3647;-3.3881,-2.5356,-1.0652;-3.0018,-3.1696,.5541;.1208,-2.6729,-1.1999;/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_nebtsh_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1706.4966925970 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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