Orca 5.0.4 RELEASE 1 2 3 4 7s4p1d 7s6p5d1f 10s7p1d 4s1p 3s2p1d 5s3p2d1f 4s3p1d 2s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C Rh P P H H H H H H H H H H H 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 1 Rh ECP Def2-ECP 5 Rh 1 224.906522 AuxInfo=1/0/N:1,5,2,4,3;7;8;6/E:(1,2)(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3;;;/rA:19nC3C3C3C3C3RhP4P4HHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s6;s8;s8;s8;s7;s7;s7;s3;s4;s2;s1;s5;/rC:-1.5432,-.4372,-.7795;-2.8777,-.0605,-.5653;-3.309,-.1133,.7488;-2.3448,-.6643,1.6256;-1.1134,-.9562,1.0878;.2678,-.143,-.1795;2.5479,-.5294,.1281;.0909,1.9813,.2553;.914,2.6094,1.2333;.2299,2.9805,-.7517;-1.1806,2.3729,.7577;3.3901,-.6974,-1.0109;3.3839,.4265,.7758;3.0646,-1.655,.8392;-4.3072,.1934,1.0703;-2.5683,-.871,2.6764;-3.5341,.1957,-1.4009;-1.2437,-.766,-1.8019;-.3845,-1.4738,1.7294;/R:/0/N:3,2,4,1,5,7,8,6/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,7.4 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 557 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-12_degsm_freq HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 192 ENuc 634.4637981135 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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