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:-3.8782,.7865,-.7057;-2.554,.4127,-.9149;-1.5266,1.246,-.4139;-1.8601,2.3,.4715;-3.2048,2.6419,.6848;-4.2068,1.9203,.0539;-.7438,2.7699,1.243;.5136,2.867,.5841;.7524,1.8162,-.3427;2.0689,1.5894,-.8347;3.0646,2.4883,-.4996;2.8126,3.5759,.3648;1.5664,3.7379,.9347;-4.6767,.1604,-1.1141;-3.4513,3.4624,1.3634;-5.2546,2.1952,.193;-.9335,3.3944,2.1217;4.0761,2.3337,-.8862;3.6221,4.2669,.6093;1.383,4.5366,1.6577;-.2156,.8848,-.5798;.4006,-.6836,.9597;-2.16,-.9317,-1.4304;-1.3535,-.8631,-2.1777;-3.0133,-1.4812,-1.8574;2.3307,.2971,-1.5382;1.5755,.1154,-2.3188;3.3336,.2673,-1.9913;-1.4391,-1.8773,.0137;2.1548,-1.1313,-.3454;3.7815,-1.2052,.4818;3.7708,-2.0097,1.2313;4.5957,-1.3802,-.2379;3.9393,-.2519,1.0056;2.2218,-2.5707,-1.4798;3.1508,-2.572,-2.0713;2.1611,-3.4997,-.8951;1.362,-2.5296,-2.1632;-2.8893,-2.0722,1.1187;-3.7479,-2.5304,.6027;-2.5984,-2.698,1.9753;-3.1752,-1.0814,1.4986;-1.2593,-3.575,-.6595;-.8745,-4.2336,.1331;-2.2201,-3.9701,-1.024;-.5337,-3.5744,-1.484;.854,-1.9296,2.1958;1.1358,-2.7357,2.9814;-.3427,1.0026,1.8558;1.485,.3191,1.6303;/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_nebtsh_cc_freq HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 500 ENuc 2944.1072671194 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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