Orca 5.0.4 RELEASE 1 2 3 4 5 6 7s4p1d 4s1p 7s4p1d 7s6p5d1f 10s7p1d 7s4p1d 3s2p1d 2s1p 3s2p1d 5s3p2d1f 4s3p1d 3s2p1d 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 39 40 41 42 43 44 45 46 47 48 49 C C C C C C C C C C C C C H H H H H H H N Ru C H H C H H P P C H H H C H H H C H H H C H H H C O H H 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 4 1 2 2 1 2 2 5 5 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 6 2 2 1 Ru ECP Def2-ECP 21 Ru 1 433.2376219999999 AuxInfo=1/0/N:31,35,39,43,12,6,13,5,11,1,7,26,23,8,4,10,2,9,3,21,30,29;47,48;22;49;50/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(21,22);;;;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1;1.1,2.1;;;/rA:50nC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHNRuCHHCHHP4P4CHHHCHHHCHHHCHHHC2O1H0H/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s11;s8s12;s1;s5;s6;s7;s11;s12;s13;s3s9;s21;s2;s23;s23;s10;s26;s26;s22s23;s22s26;s30;s31;s31;s31;s30;s35;s35;s35;s29;s39;s39;s39;s29;s43;s43;s43;s22;s47;;s22;/rC:-3.8785,.7897,-.7012;-2.5549,.4147,-.9119;-1.5261,1.2472,-.4124;-1.8576,2.3018,.4731;-3.2018,2.645,.6878;-4.2053,1.924,.0584;-.74,2.771,1.2432;.5166,2.8669,.5827;.7535,1.8156,-.3441;2.0693,1.5875,-.8374;3.0661,2.4856,-.5037;2.816,3.5737,.3606;1.5705,3.737,.9319;-4.678,.1642,-1.1085;-3.4468,3.4659,1.3665;-5.2526,2.1998,.1986;-.9282,3.396,2.1218;4.077,2.33,-.8914;3.6264,4.2641,.604;1.3887,4.5361,1.6548;-.2156,.8849,-.5797;.401,-.6835,.9595;-2.1627,-.9302,-1.4275;-1.3571,-.8624,-2.1758;-3.017,-1.4791,-1.8533;2.3291,.2948,-1.5408;1.573,.1135,-2.3205;3.3316,.264,-1.995;-1.4407,-1.876,.0159;2.1534,-1.1332,-.3473;3.7809,-1.2081,.478;3.7704,-2.0124,1.2278;4.5941,-1.3841,-.2425;3.9401,-.2548,1.0014;2.2179,-2.573,-1.4814;3.1463,-2.5752,-2.0739;2.157,-3.5017,-.8963;1.3574,-2.5313,-2.1639;-2.8896,-2.0701,1.1227;-3.7491,-2.528,.6078;-2.598,-2.6959,1.9791;-3.1746,-1.079,1.5028;-1.2628,-3.574,-.6574;-.8776,-4.2328,.1348;-2.2243,-3.9684,-1.0208;-.5381,-3.5739,-1.4826;.8548,-1.9295,2.1956;1.1369,-2.7355,2.9811;-.3397,1.0037,1.8561;1.4871,.3185,1.6282;/R:/0/N:31,35,39,43,12,6,13,5,11,1,7,26,23,47,8,4,10,2,9,3,21,48,30,29,22;49/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)(23,24);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.4,24.4,25.5; 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 1544 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-10_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 500 ENuc 2944.0950592647 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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