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:-3.8784,.7834,-.7087;-2.5536,.4114,-.9171;-1.5276,1.245,-.4136;-1.8632,2.2972,.473;-3.2085,2.6374,.6853;-4.2091,1.9157,.0522;-.7483,2.7672,1.2465;.5097,2.8667,.5891;.7507,1.8175,-.339;2.068,1.5929,-.8298;3.0624,2.4924,-.4924;2.8081,3.5785,.3733;1.5611,3.7383,.9421;-4.6758,.1571,-1.119;-3.4567,3.4566,1.365;-5.2573,2.1892,.1906;-.9397,3.3902,2.1259;4.0745,2.3395,-.8781;3.6166,4.2702,.6196;1.3761,4.5358,1.666;-.2161,.8854,-.5786;.4,-.6845,.9593;-2.1575,-.9317,-1.4343;-1.3503,-.8609,-2.1807;-3.0097,-1.4815,-1.8632;2.3319,.3019,-1.5349;1.5777,.1205,-2.3166;3.3354,.2738,-1.987;-1.437,-1.879,.0089;2.1564,-1.1284,-.3443;3.7821,-1.2012,.4848;3.7715,-2.0068,1.2332;4.5974,-1.3743,-.2341;3.938,-.2485,1.01;2.2266,-2.5661,-1.4806;3.1565,-2.5656,-2.0706;2.166,-3.496,-.8972;1.3678,-2.525,-2.1652;-2.8881,-2.0783,1.1118;-3.7453,-2.5372,.594;-2.5971,-2.7051,1.9677;-3.1762,-1.0886,1.493;-1.2539,-3.5751,-.6675;-.8692,-4.2348,.1241;-2.2137,-3.9708,-1.0341;-.5273,-3.5717,-1.4911;.8533,-1.9319,2.1941;1.1351,-2.7389,2.9788;-.3458,.9996,1.8572;1.4824,.3185,1.6325;/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_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 500 ENuc 2944.1050793992 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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