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:-3.8809,.7861,-.6915;-2.5573,.4123,-.9048;-1.5283,1.2455,-.4072;-1.859,2.2994,.4795;-3.2031,2.6414,.6969;-4.2071,1.9199,.0691;-.7404,2.7692,1.2476;.5149,2.8664,.5848;.7509,1.8158,-.343;2.0659,1.5891,-.8389;3.0627,2.4877,-.5066;2.8133,3.5752,.3588;1.5688,3.7371,.9325;-4.6806,.1599,-1.0973;-3.4475,3.4618,1.3764;-5.2544,2.1947,.2114;-.9274,3.3937,2.1269;4.073,2.3331,-.8962;3.6237,4.266,.6012;1.3877,4.5356,1.6562;-.2179,.8844,-.5775;.4035,-.6833,.9615;-2.1649,-.9324,-1.421;-1.3608,-.8641,-2.1709;-3.0195,-1.4821,-1.845;2.3254,.2968,-1.5433;1.5678,.1152,-2.3217;3.327,.2668,-1.9994;-1.4395,-1.877,.0215;2.1529,-1.1315,-.3498;3.7823,-1.2062,.4718;3.7737,-2.0108,1.2213;4.594,-1.3816,-.2506;3.9423,-.2531,.9953;2.2152,-2.571,-1.4843;3.1421,-2.5728,-2.0791;2.1561,-3.4999,-.8992;1.353,-2.5296,-2.1647;-2.8861,-2.0712,1.1313;-3.7464,-2.5297,.6182;-2.5924,-2.6966,1.9872;-3.1707,-1.0802,1.5116;-1.2618,-3.5752,-.651;-.8745,-4.2332,.1408;-2.2238,-3.9706,-1.0121;-.5389,-3.5753,-1.4778;.8607,-1.9316,2.1938;1.145,-2.74,2.9762;-.3374,1.0026,1.8594;1.4904,.3188,1.6287;/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_dhs_freq HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 500 ENuc 2944.2489243337 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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