Orca 5.0.4 RELEASE 1 2 3 4 5 6 7s4p1d 7s4p1d 10s7p1d 4s1p 7s4p1d 7s6p5d1f 3s2p1d 3s2p1d 4s3p1d 2s1p 3s2p1d 5s3p2d1f 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 C C N C C C C C P H H H C C H H H C C H H H H H H H H H H H H C O Ru H O H H N 1 1 2 1 1 1 1 1 3 4 4 4 1 1 4 4 4 1 1 4 4 4 4 4 4 4 4 4 4 4 4 1 5 6 4 5 4 4 2 1 Ru ECP Def2-ECP 33 Ru 1 336.1843609999999 AuxInfo=1/1/N:13,14,18,19,6,7,5,1,8,2,4,3,39,9;32,33;36;34;35/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.1,2.1;;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHOHHN4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8;s1s13s14s34;/rC:-1.9905,1.4296,-.7703;-2.0523,-.022,-.3947;-.8608,-.5575,-.1017;-.7248,-1.8551,.2181;-1.841,-2.6927,.2098;-3.0892,-2.157,-.0968;-3.2058,-.7996,-.3918;.6548,-2.2814,.6106;1.926,-1.1753,-.1829;-4.1728,-.3501,-.6238;-1.729,-3.7493,.4583;-3.9748,-2.7967,-.0967;-.6618,3.4231,-.6014;-1.3647,2.2741,1.4241;.8248,-3.3592,.4693;-2.9802,1.9122,-.6551;-1.698,1.4827,-1.8323;2.3834,-2.0134,-1.741;3.3816,-1.3987,.8922;3.1451,-1.4082,-2.2543;2.7705,-3.0304,-1.5736;1.4939,-2.0489,-2.3857;4.2191,-.8133,.4859;3.1039,-.9888,1.8733;3.6808,-2.4536,.9861;-1.5512,3.332,1.6631;-2.2946,1.7159,1.6077;-.5781,1.8254,2.0608;-1.5594,4.072,-.6228;.1228,3.9248,-.0213;-.2881,3.2709,-1.6224;2.2404,1.8146,-.4037;3.1679,2.486,-.5956;.7935,.7266,-.1682;.6178,.8112,-1.7839;.7923,.4356,1.96;1.5336,.9311,2.3221;.7693,-2.0197,1.6784;-.9555,2.1266,.0059;/R:/0/N:13,14,18,19,6,7,5,1,8,32,2,4,3,39,33,36,9,34/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,11.3,12.3,14.4,15.1,17.4 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 1155 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-11_dhs_freq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 378 ENuc 1823.2649063317 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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