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:.6338,2.1611,.34;1.3942,-2.0218,-.5127;-.1753,.6249,-1.8989;.811,.9799,-2.227;-.6561,.0529,-2.7026;-1.0763,1.616,-1.3141;-.7197,2.337,-.1371;-1.6433,3.1702,.5118;-1.3497,3.7258,1.4026;-2.9328,3.3074,.0207;-3.6427,3.9619,.5297;-3.3061,2.6193,-1.1409;-4.3134,2.7393,-1.5462;-2.4013,1.7921,-1.7819;-2.6962,1.2645,-2.692;.875,2.6014,1.7143;.7947,3.6976,1.8076;1.896,2.316,1.9962;.1688,2.1325,2.4095;1.62,2.8178,-.5363;1.3961,2.6223,-1.5891;2.6256,2.4441,-.3061;1.589,3.9088,-.3774;1.6708,-.6503,2.0206;1.9627,-.0456,2.8897;1.5898,-1.6906,2.3641;2.6342,-.4534,.9095;2.4845,-1.0877,-.3557;3.3729,-.7985,-1.403;3.2554,-1.2892,-2.3683;4.4188,.093,-1.221;5.1054,.2986,-2.0443;4.5997,.7048,.0225;5.4368,1.3879,.1825;3.7185,.4381,1.0573;3.8742,.9037,2.0337;1.6192,-3.2779,.222;.7081,-3.89,.1899;1.8909,-3.0958,1.2655;2.44,-3.8458,-.2472;1.0877,-2.3737,-1.9046;.9638,-1.4738,-2.5131;.1477,-2.9396,-1.9266;1.8768,-3.0122,-2.3372;.1448,-.12,.2002;-1.7254,-2.4325,1.306;-2.1637,-3.279,.1248;-1.7601,-.9967,.9918;-3.5369,-2.8586,-.3823;-3.5585,-1.3605,-.6546;-3.1066,-.5833,.5657;-1.1848,-.1824,2.0569;-.7074,-2.6963,1.6313;-2.3898,-2.617,2.1738;-1.428,-3.1678,-.6887;-2.1552,-4.3394,.4204;-3.8031,-3.4264,-1.2864;-4.2992,-3.105,.3772;-2.8897,-1.1181,-1.4988;-4.5658,-1.0232,-.942;-3.0866,.4954,.3637;-3.8052,-.75,1.4088;-1.6658,.8049,2.0824;.3195,-.3127,2.0806;-1.2678,-.6492,3.0511;/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_degsm_freq HFTyp RHF Charge 1 Mult 1 NEL 222 Dim 594 ENuc 3436.6185074968 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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