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:-2.2182,1.3134,-.8176;-2.2904,-.1401,-.4526;-1.0939,-.672,-.1931;-.9327,-1.9497,.2242;-2.0677,-2.7801,.2803;-3.3127,-2.252,-.0279;-3.4479,-.9035,-.3797;.4078,-2.2632,.7011;1.6783,-1.3214,-.2085;-4.4235,-.4615,-.5857;-1.9594,-3.8214,.5871;-4.1983,-2.8903,.0235;-.9108,3.3169,-.6147;-1.6279,2.1593,1.3661;.5973,-3.3121,.9613;-3.2032,1.8038,-.7022;-1.9178,1.39,-1.8748;2.0483,-2.1397,-1.8003;3.2058,-1.5709,.7606;2.8204,-1.5669,-2.3357;2.3883,-3.1762,-1.6542;1.1325,-2.1319,-2.4073;4.0293,-1.0124,.2925;3.042,-1.1695,1.7695;3.4775,-2.635,.8302;-2.5915,2.7024,1.4156;-1.7095,1.1732,1.8403;-.866,2.7206,1.9211;-1.82,3.9491,-.6295;-.1358,3.8248,-.027;-.536,3.1833,-1.6372;2.0071,1.7308,-.1111;2.9385,2.423,-.1349;.5558,.6214,-.1229;.548,.8408,-1.705;.3119,-.0414,2.0128;1.0672,.1963,2.5603;.4131,-1.3131,1.6486;-1.1854,2.0085,-.0225;/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_dneb_freq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 378 ENuc 1828.2285130327 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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