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:-1.9608,1.4217,-.8423;-2.0375,-.0309,-.4737;-.8427,-.5641,-.2093;-.6849,-1.8412,.2112;-1.8219,-2.6688,.2691;-3.0652,-2.1397,-.0449;-3.1964,-.7925,-.4034;.6551,-2.1564,.6882;1.9266,-1.2185,-.2235;-4.1702,-.3496,-.6166;-1.7162,-3.7084,.5828;-3.9527,-2.7755,.008;-.6533,3.4245,-.6384;-1.374,2.2706,1.3428;.844,-3.2049,.9506;-2.9448,1.9156,-.7317;-1.6552,1.4935,-1.8984;2.2907,-2.0303,-1.8204;3.4537,-1.4801,.7431;3.0569,-1.4505,-2.3567;2.6369,-3.0658,-1.6812;1.3719,-2.0245,-2.4232;4.2798,-.9228,.2783;3.2918,-1.0862,1.7555;3.7191,-2.5466,.8036;-2.3355,2.8171,1.3906;-1.4598,1.2854,1.818;-.6115,2.8302,1.8989;-1.5622,4.0572,-.6554;.1215,3.9329,-.0509;-.2781,3.289,-1.6605;2.2618,1.8345,-.1296;3.1936,2.5263,-.1561;.8093,.7271,-.1389;.8058,.9452,-1.721;.5602,.0674,1.997;1.3114,.3069,2.5493;.662,-1.2049,1.6341;-.9294,2.1171,-.0449;/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_nebtsh_cc_freq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 378 ENuc 1828.1912352760 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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