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:.6303,2.1892,.3234;1.3621,-2.0129,-.527;-.2244,.6574,-1.9005;.7468,1.0226,-2.2616;-.7235,.0798,-2.6892;-1.114,1.6511,-1.2987;-.7289,2.3768,-.1342;-1.6323,3.2222,.5268;-1.317,3.7801,1.4085;-2.9301,3.3669,.0602;-3.6237,4.033,.5769;-3.3329,2.6712,-1.0866;-4.3477,2.7948,-1.471;-2.4475,1.8313,-1.739;-2.7662,1.2961,-2.6365;.8918,2.6172,1.6982;.8274,3.7137,1.8002;1.9117,2.3158,1.9676;.1856,2.1521,2.3966;1.6097,2.8423,-.5629;1.3759,2.6455,-1.6134;2.6164,2.4659,-.3414;1.584,3.9336,-.405;1.6272,-.6761,2.0238;1.9278,-.1093,2.9152;1.5021,-1.7243,2.327;2.5953,-.4663,.9217;2.4481,-1.0784,-.3561;3.3379,-.769,-1.3973;3.2229,-1.244,-2.371;4.3819,.1204,-1.1981;5.0716,.3403,-2.0151;4.559,.7112,.0567;5.3947,1.3924,.2304;3.6779,.4253,1.0855;3.8327,.8721,2.0706;1.5937,-3.2779,.1899;.6787,-3.8843,.1744;1.8931,-3.1067,1.2278;2.3994,-3.846,-.3047;1.0512,-2.3434,-1.9226;.9252,-1.4339,-2.5166;.1107,-2.9082,-1.9509;1.8382,-2.9757,-2.3679;.1414,-.088,.1884;-1.7124,-2.4139,1.3316;-2.1253,-3.2959,.1671;-1.7593,-.9875,.9787;-3.4952,-2.9072,-.3728;-3.5308,-1.4163,-.6809;-3.108,-.6067,.5286;-1.2109,-.1353,2.0278;-.6965,-2.6591,1.6763;-2.3868,-2.5818,2.1949;-1.3788,-3.1951,-.6376;-2.1075,-4.3483,.4898;-3.738,-3.5001,-1.2671;-4.2684,-3.1463,.3778;-2.8499,-1.1846,-1.5187;-4.5369,-1.0989,-.994;-3.1055,.4671,.3041;-3.8131,-.7683,1.3675;-1.7043,.8462,2.0131;.2881,-.2845,2.074;-1.3053,-.5709,3.035;/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_qcits_freq HFTyp RHF Charge 1 Mult 1 NEL 222 Dim 594 ENuc 3438.1274983555 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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