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=1/0/N:13,14,18,19,6,7,5,1,2,4,8,3,39,36,9,38;32,33;34;35/E:(1,2)(3,4);;;/CRV:5.3,6.3,7.3,9.3,10.3,12-1,16.2;1.1,2.1;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHO3HH2N4/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;s8s36;s1s13s14s34;/rC:-2.2173,1.3133,-.8184;-2.2899,-.1403,-.4529;-1.0934,-.6718,-.1924;-.9324,-1.9494,.2253;-2.067,-2.78,.2808;-3.3125,-2.2524,-.0278;-3.4473,-.9036,-.3803;.4081,-2.2628,.7025;1.678,-1.321,-.2078;-4.4228,-.4621,-.5878;-1.9585,-3.821,.5887;-4.198,-2.8905,.0239;-.9107,3.3168,-.614;-1.6283,2.1589,1.3669;.5975,-3.3116,.9632;-3.2024,1.8038,-.703;-1.9152,1.3897,-1.8753;2.048,-2.1365,-1.8014;3.2061,-1.5722,.7602;2.8192,-1.5613,-2.3353;2.3898,-3.1729,-1.6574;1.132,-2.1297,-2.4082;4.0298,-1.0143,.2919;3.0434,-1.1722,1.77;3.4764,-2.6369,.8278;-2.5919,2.7017,1.4168;-1.7097,1.1727,1.8408;-.8673,2.7205,1.9231;-1.8202,3.9487,-.6313;-.1366,3.8253,-.0256;-.534,3.1816,-1.6355;2.0074,1.7308,-.1134;2.9399,2.4217,-.1393;.5558,.6218,-.1224;.548,.8402,-1.7045;.311,-.0407,2.0138;1.0647,.1987,2.5629;.4134,-1.3123,1.6498;-1.1854,2.0087,-.0217;/R:/0/N:13,14,18,19,6,7,5,1,32,2,4,8,3,39,33,36,9,34,38/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.2,10.3,11.3,14.4,15.1,16.3,17.4,19.2 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 1155 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-11_qcits_freq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 378 ENuc 1828.2229966293 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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