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:1.1575,-.8296,-.6911;1.9768,.2913,-.993;2.7475,.2303,-2.1768;2.7481,-.9021,-2.9686;1.9714,-2.0201,-2.6083;1.1927,-2.01,-1.4633;3.3665,1.1015,-2.4052;3.3632,-.9373,-3.8699;1.9617,-2.9046,-3.2509;.565,-2.8596,-1.1844;2.2085,1.4824,-.1;2.8189,2.4602,-.4737;1.6402,1.3795,1.1471;2.0108,2.2921,2.0934;1.2357,3.4676,1.9933;.1597,3.2435,2.097;1.5614,4.1104,2.8222;1.4201,3.9807,1.0365;-.4005,.2373,-.5866;1.3335,-1.3963,1.1763;2.417,-2.2678,1.3985;2.2791,-2.8007,2.3525;2.5133,-3.0056,.584;3.342,-1.6756,1.4486;-1.9587,-.833,.4692;-1.9351,1.7935,-.989;-3.1409,1.7925,-.7585;-3.7695,.8293,-.1481;-4.0197,2.9318,-1.171;-4.813,2.5591,-1.8352;-4.5138,3.3531,-.2834;-3.4299,3.7018,-1.6791;-3.1185,.0982,.1253;1.4675,.4464,1.5301;.4105,-1.8813,1.2666;-1.9036,-1.9652,1.0551;-.8515,-2.5509,1.3578;-3.228,-2.6029,1.3864;-3.8133,-1.9246,2.0248;-3.804,-2.7553,.4617;-3.0791,-3.5606,1.8976;/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_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 420 ENuc 2220.0617655619 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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