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:-1.9609,1.4212,-.8427;-2.0374,-.0313,-.4736;-.8426,-.5642,-.2089;-.6845,-1.8412,.212;-1.8214,-2.669,.2701;-3.0647,-2.1402,-.044;-3.1962,-.793,-.403;.6555,-2.1558,.6894;1.9268,-1.2182,-.2229;-4.1701,-.3504,-.6163;-1.7155,-3.7084,.5842;-3.9522,-2.7761,.0091;-.6537,3.4243,-.6394;-1.3742,2.2708,1.3421;.8447,-3.2041,.9524;-2.945,1.915,-.7323;-1.6553,1.4926,-1.8989;2.2899,-2.0309,-1.8196;3.4544,-1.4794,.743;3.0557,-1.4514,-2.3567;2.6363,-3.0664,-1.6801;1.3708,-2.0255,-2.4218;4.2804,-.9228,.2771;3.2932,-1.0843,1.7551;3.7194,-2.5459,.8044;-2.3359,2.8171,1.3897;-1.4598,1.2859,1.8177;-.6119,2.8309,1.898;-1.5627,4.0568,-.6565;.121,3.9329,-.0521;-.2786,3.2886,-1.6615;2.2618,1.8348,-.1307;3.1935,2.5266,-.1575;.8093,.7272,-.1391;.8054,.9447,-1.7214;.5605,.0686,1.997;1.3124,.3074,2.5488;.6609,-1.204,1.6348;-.9296,2.1171,-.0456;/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_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 378 ENuc 1828.2027351253 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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