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:-1.3603,-.3977,-1.1179;-2.6979,-.0195,-.9126;-3.1902,-.2251,.3644;-2.2826,-.9091,1.2077;-1.0286,-1.1602,.7006;.4029,-.1636,-.3593;2.658,-.4519,.1687;.0484,1.8605,.3503;.745,2.3717,1.4831;.2097,3.0078,-.4808;-1.2881,2.0928,.7781;3.6671,-.2638,-.8223;3.2634,.3971,1.1403;3.2145,-1.6614,.6871;-4.1964,.0644,.676;-2.5671,-1.2478,2.2084;-3.3141,.354,-1.7347;-1.021,-.6083,-2.1574;-.3491,-1.783,1.3015;/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_qcits_freq HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 192 ENuc 637.6724704532 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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