Orca 5.0.4 RELEASE 1 2 3 4 7s4p1d 7s4p1d 4s1p 14s9p5d1f 3s2p1d 3s2p1d 2s1p 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 N N C H H C C C H C H C H C H C H H H C H H H C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H H 1 1 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 4 2 2 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 375.23280999999986 AuxInfo=1/0/N:24,37,41,33,31,35,29,27,28,2;3,16,20,12,10,14,8,6,7,1;52,49,47,50,46,51,48;45/E:2*(2,3);(3,4)(5,6);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:65nN4N4CHHC3C3C3HC3HC3HC3HCHHHCHHHC5HHC3C3C3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHH2H/rB:;;s3;s3;s3;s1s6;s7;s8;s8;s10;s10;s12;s6s12;s14;s1;s16;s16;s16;s1;s20;s20;s20;;s24;s24;s24;s2s27;s28;s29;s29;s31;s31;s33;s27s33;s35;s2;s37;s37;s37;s2;s41;s41;s41;s1s2s3s24;;s46;s45s46;s47;s49;s48s50;s45s48;s46;s46;s47;s47;s49;s49;s50;s50;s51;s51;s52;s24s45;s52;/rC:.7158,2.3143,.3018;1.4512,-1.8906,-.5586;-.1045,.7852,-1.9382;.8759,1.1494,-2.2739;-.5879,.214,-2.7409;-1.0049,1.7722,-1.3442;-.6394,2.4938,-.1704;-1.5575,3.3288,.4837;-1.2571,3.8851,1.3718;-2.8505,3.4659,.0019;-3.5562,4.1218,.5149;-3.2332,2.7755,-1.1553;-4.2438,2.8946,-1.5525;-2.3334,1.9471,-1.802;-2.6355,1.4172,-2.7083;.9614,2.7455,1.6785;.8902,3.8418,1.7778;1.9801,2.4499,1.9585;.2512,2.2785,2.3711;1.7017,2.9726,-.5733;1.4763,2.7811,-1.6265;2.7069,2.5963,-.3455;1.673,4.0631,-.4106;1.7268,-.5396,1.9851;2.0324,.0327,2.8712;1.6019,-1.5854,2.297;2.6922,-.338,.8786;2.5405,-.9584,-.3944;3.4278,-.6568,-1.44;3.3088,-1.1377,-2.4101;4.4731,.2331,-1.2499;5.1585,.4481,-2.0718;4.6555,.8313,.0005;5.4928,1.5125,.1667;3.7767,.553,1.0337;3.9345,1.0074,2.0151;1.6788,-3.1528,.1644;.7645,-3.7602,.1421;1.968,-2.9789,1.2047;2.4899,-3.7216,-.3203;1.1396,-2.228,-1.9527;1.0162,-1.3213,-2.5514;.1978,-2.7908,-1.978;1.9257,-2.864,-2.3946;.2315,.0358,.1559;-1.6314,-2.2855,1.2985;-2.058,-3.1592,.1325;-1.6699,-.857,.9528;-3.4283,-2.7567,-.3964;-3.4545,-1.2647,-.6998;-3.0167,-.4623,.5089;-1.1129,-.0123,2.0037;-.6149,-2.5389,1.6356;-2.3016,-2.4538,2.165;-1.3161,-3.0624,-.6771;-2.0474,-4.2129,.4512;-3.6829,-3.345,-1.2907;-4.1969,-2.9904,.3607;-2.7799,-1.0355,-1.5433;-4.4611,-.9383,-1.0018;-3.0041,.6124,.2876;-3.7202,-.6192,1.3499;-1.6091,.9676,2.0033;.3886,-.1522,2.0401;-1.1958,-.4572,3.008;/R:/0/N:16,20,37,41,49,12,33,10,31,47,50,14,35,8,29,46,51,3,52,6,27,7,28,24,1,2,48,45,64/E:(1,2)(3,4)(10,11)(16,17)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3,24.5,25.4,26.4,27.4,28.7,29.2 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 1819 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-1_nebtsh_noew_freq HFTyp RHF Charge 1 Mult 1 NEL 222 Dim 594 ENuc 3437.8625068082 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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