Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s6p5d1f 4s1p 7s4p1d 7s4p1d 3s2p1d 6s3p2d1f 2s1p 3s2p1d 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 C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H 1 1 1 1 1 2 1 1 3 1 3 3 1 3 3 3 4 5 1 3 3 3 1 1 1 1 3 1 3 1 3 3 3 3 3 3 3 3 1 W ECP Def2-ECP 5 W 1 406.01729999999986 AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.3451,.9865,.0844;-2.417,2.0705,.0586;-1.4705,1.8582,1.0828;-1.8469,.6727,1.8016;-2.9977,.145,1.1835;-1.2736,.0788,-.4861;.6801,-1.5449,-.2722;-.4693,-1.8564,-1.1311;-.2691,-1.9292,-2.2032;-1.8158,-2.0231,-.6643;-1.988,-2.4616,.3272;-2.5558,-2.3354,-1.4065;1.9918,-1.9515,-.9378;2.0538,-1.5801,-1.9686;2.8598,-1.5747,-.3774;2.0328,-3.0527,-.9727;-1.3117,.6393,-2.1748;-1.4945,1.2008,-3.2061;.6018,-2.1451,1.1255;.5126,-3.2372,1.0226;1.5101,-1.9286,1.7036;-.2641,-1.7939,1.7043;.9913,.2548,-.0742;1.5921,.9149,-1.1755;1.4381,.6386,1.21;2.5057,1.9455,-.9991;1.3146,.6219,-2.1905;2.3733,1.6533,1.388;1.0188,.1583,2.0953;2.9039,2.3228,.2858;2.9165,2.4562,-1.8734;2.6851,1.9283,2.3989;3.6343,3.1232,.4249;-3.5312,-.756,1.4812;-.6127,2.492,1.3001;-1.3473,.2694,2.6806;-4.1969,.8547,-.5804;-2.4098,2.8846,-.6652;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8 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 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-17_nebtsh_cc_freq HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 379 ENuc 1632.9972076347 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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