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:.7162,2.3142,.3027;1.4509,-1.8907,-.5589;-.1038,.786,-1.938;.8768,1.1501,-2.2734;-.587,.2152,-2.7411;-1.0042,1.7729,-1.3439;-.6389,2.494,-.1697;-1.5571,3.3288,.4845;-1.2568,3.8847,1.3729;-2.85,3.4662,.0025;-3.5558,4.1219,.5157;-3.2325,2.7762,-1.1549;-4.243,2.8955,-1.5523;-2.3326,1.948,-1.8018;-2.6346,1.4184,-2.7084;.9615,2.7449,1.6796;.8904,3.8412,1.7793;1.9802,2.4491,1.9597;.2511,2.2778,2.3719;1.7023,2.9728,-.572;1.4771,2.7816,-1.6253;2.7075,2.5963,-.3442;1.6737,4.0632,-.4089;1.7264,-.5404,1.9851;2.032,.0316,2.8715;1.6012,-1.5863,2.2967;2.6919,-.3387,.8788;2.5403,-.9587,-.3944;3.4277,-.6571,-1.4398;3.3088,-1.1377,-2.4101;4.4731,.2326,-1.2494;5.1587,.4478,-2.0711;4.6555,.8304,.0012;5.4929,1.5115,.1677;3.7766,.5521,1.0342;3.9344,1.0062,2.0157;1.6782,-3.1532,.1638;.7638,-3.7604,.1412;1.9673,-2.9796,1.2042;2.4893,-3.722,-.321;1.1393,-2.2277,-1.9531;1.0161,-1.3209,-2.5516;.1973,-2.7903,-1.9786;1.9252,-2.8638,-2.3951;.2316,.0358,.1558;-1.632,-2.2856,1.2977;-2.0585,-3.159,.1315;-1.6701,-.857,.9522;-3.4286,-2.7561,-.3976;-3.4544,-1.2641,-.7008;-3.0167,-.4619,.5081;-1.1132,-.0126,2.0035;-.6156,-2.5393,1.635;-2.3024,-2.4539,2.164;-1.3164,-3.0623,-.6779;-2.0483,-4.2127,.4501;-3.6831,-3.3442,-1.2921;-4.1974,-2.9898,.3592;-2.7795,-1.0348,-1.5441;-4.4609,-.9373,-1.003;-3.0039,.6128,.287;-3.7204,-.619,1.349;-1.6093,.9674,2.0033;.3883,-.1527,2.0401;-1.1963,-.4578,3.0076;/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_4_freq HFTyp RHF Charge 1 Mult 1 NEL 222 Dim 594 ENuc 3437.8783179627 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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