Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 4s1p 7s4p1d 7s4p1d 7s6p5d1f 3s2p1d 2s1p 3s2p1d 3s2p1d 5s3p2d1f 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 C C C C C C H H H H C O N O C H H H Pd O C H H H O O C O C H H H H H H C O C H H H 1 1 1 1 1 1 2 2 2 2 1 3 4 3 1 2 2 2 5 3 1 2 2 2 3 3 1 3 1 2 2 2 2 2 2 1 3 1 2 2 2 1 Pd ECP Def2-ECP 18 Pd 1 388.5615999999998 AuxInfo=1/0/N:15,5,4,6,3,1,2,11,13,12,14;29,27,28,26;38,36,25,37;21,20;19/E:;;(3,4);;/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,10.1;2.3,4-1;2.3,3-1,4.1;;/rA:41nC3C3C3C3C3C3HHHHC3O1NOCHHHPdOCHHHOOC3OCHHHHHHC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s11;s13;s14;s15;s15;s15;s1;;s20;s21;s21;s21;s19;s19;s26;s27;s27;s29;s29;s29;s28;s13;s20;s25;s36;s36;s38;s38;s38;/rC:1.1559,-.8255,-.6921;1.9729,.2975,-.9921;2.7472,.2381,-2.1736;2.7532,-.8946,-2.9649;1.9785,-2.0146,-2.6064;1.1965,-2.0061,-1.4636;3.3643,1.1109,-2.4007;3.3709,-.9285,-3.8645;1.9731,-2.8994,-3.2487;.5704,-2.8574,-1.1862;2.1986,1.4897,-.099;2.807,2.4692,-.4713;1.6272,1.3855,1.1467;1.9921,2.2998,2.0937;1.2135,3.4728,1.9908;.138,3.2453,2.0913;1.5346,4.1169,2.8203;1.3991,3.986,1.0343;-.4053,.2372,-.5925;1.3281,-1.3911,1.1761;2.4131,-2.2599,1.4017;2.2739,-2.7927,2.3555;2.5134,-2.9978,.5877;3.3365,-1.6653,1.4539;-1.9637,-.8358,.4605;-1.9428,1.789,-1.0004;-3.1491,1.7856,-.7728;-3.7771,.8219,-.1625;-4.0296,2.9222,-1.1893;-4.819,2.5468,-1.8567;-4.5287,3.3424,-.304;-3.44,3.6937,-1.6955;-3.1251,.0925,.1133;1.4561,.4522,1.5297;.406,-1.8785,1.2639;-1.9073,-1.968,1.0463;-.8546,-2.5512,1.3517;-3.231,-2.6089,1.3742;-3.8188,-1.9326,2.0126;-3.8051,-2.7611,.4483;-3.0812,-3.5669,1.8844;/R:/0/N:29,38,15,4,5,3,6,27,36,2,1,11,13,28,37,12,14,26,25,19;21,20/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.3; 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 1327 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-13_dhs_freq HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 420 ENuc 2220.0677440676 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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