Orca 5.0.3 RELEASE 1 2 3 4 5 11s6p2d1f 5s1p 11s6p2d1f 7s7p5d1f 11s6p2d1f 5s3p2d1f 3s1p 5s3p2d1f 6s4p3d1f 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 C H C H C H C C C N C N C H C C C H C N C H C C Y N C C C H H O O C O O N C C C H H C H H O O O O H H H C H H H H C H H 1 2 1 2 1 2 1 1 1 3 1 3 1 2 1 1 1 2 1 3 1 2 1 1 4 3 1 1 1 2 2 5 5 1 5 5 3 1 1 1 2 2 1 2 2 5 5 5 5 2 2 2 1 2 2 2 2 1 2 2 1 Y ECP Def2-ECP 24 Y 1 1 Y ECP Def2-ECP 24 Y 1 587.20205 AuxInfo=1/0/N:3,21,13,5,24,1,19,11,16,53,58,27,28,38,39,8,23,7,17,9,15,29,34,40,43,10,20,12,26,37,32,33,35,36,46,47,48,49;25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)(29,30)(31,32,33,34,35,36,37,38);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26-1,27-1,28-1,31-1,32.1,33.1,34-1,35-1,36.1,37.1,38-1;/rA:60nC3HC3HC3HC3C3C3NC3NC3HC3C3C3HC3NC3HC3C3YN4CCC3HHOO1C3O1ON4CCC3HHC3HHOO1O1OHHHCHHHHCHH/rB:s1;s1;s3;s3;s5;s1;s5;s7;s7s8;s9;s9;s11;s11;s12;s13s15;s15;s16;s17;s17;s19;s19;s20;s21s23;s10s12s20;s25;s26;s26;s27;s27;s27;s25s29;s29;s28;s34;s25s34;s25;s37;s37;s38;s38;s38;s39;s39;s39;s25s40;s40;s43;s25s43;s13;s21;s24;s8s26;s28;s53;s53;s28;s23s37;s58;s58;/rC:5.5964,-1.3827,8.2895;5.1754,-1.6823,7.3412;6.5399,-.2698,8.2392;6.8336,.1573,7.2864;6.982,.266,9.3673;7.6363,1.1303,9.3128;5.2598,-1.9522,9.4719;6.5736,-.2798,10.7176;4.2398,-2.9508,9.6176;5.8385,-1.5233,10.6906;3.4711,-3.3726,8.5849;4.0239,-3.4034,10.9475;2.3388,-4.3192,8.7654;3.6046,-3.0266,7.5711;2.8879,-4.2228,11.1966;2.0924,-4.6611,10.1921;2.6675,-4.5915,12.5696;1.2412,-5.3039,10.3554;1.5559,-5.3612,13.0009;3.6392,-4.221,13.4419;1.4843,-5.7887,14.3174;.7529,-5.6637,12.3495;3.5796,-4.7015,14.7052;2.5238,-5.4845,15.1734;5.6303,-2.8378,12.7955;7.3045,-.921,12.8945;8.5654,-1.2942,13.58;6.6973,.2866,13.5089;8.8727,-2.6905,13.192;8.5301,-1.2178,14.6816;9.4128,-.6181,13.3111;7.8556,-3.478,12.7874;9.982,-3.1643,13.3765;5.1927,.2526,13.4231;4.5536,1.2497,13.7169;4.5352,-.9031,13.1858;5.9339,-4.5624,14.6128;7.081,-4.1983,15.4681;6.1231,-5.941,14.0607;6.929,-2.7628,15.7841;8.0502,-4.3692,14.9672;7.1242,-4.8134,16.3976;6.152,-5.9659,12.5568;7.0684,-6.4075,14.4209;5.3116,-6.631,14.3838;6.2182,-2.0315,14.9014;7.1902,-2.3195,16.8906;6.3091,-7.0314,11.9829;6.0251,-4.8443,11.8246;2.5174,-5.2425,8.1753;.6519,-6.3917,14.6572;2.53,-5.8574,16.1888;7.7532,-.5328,11.5422;6.9587,.4114,14.5831;8.3838,.3899,11.5779;8.3474,-1.3388,11.0483;7.0885,1.1757,12.9698;4.744,-4.4886,15.5129;4.7995,-5.2171,16.3566;4.5944,-3.4829,15.9551;/R:/0/N:3,21,13,5,24,1,19,11,16,53,58,27,28,38,39,8,23,7,17,9,15,29,34,40,43,10,20,12,26,37,33,35,47,48,32,36,46,49,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)(29,30)(31,32,33,34)(35,36,37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.4,30.4,31.1,32.1,33.1,34.1,39.9 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 Density functional embedding theory OFF NL short-range parameter 6.400000 RI-approximation to the Coulomb term is turned on functions 2182 IntName lig3_opt_S_pbe HFTyp RHF Charge -1 Mult 1 NEL 282 Dim 1344 ENuc 5022.3736938555 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. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 9.490e-06 Time for diagonalization 0.645 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.286 sec Total time needed 0.939 sec 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 Density functional embedding theory OFF NL short-range parameter 6.400000 RI-approximation to the Coulomb term is turned on functions 2182 IntName lig3_opt_S_pbe HFTyp RHF Charge -1 Mult 1 NEL 282 Dim 1344 ENuc 4960.5705019768 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 1 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. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 1.054e-05 Time for diagonalization 0.653 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.297 sec Total time needed 0.957 sec 6 1 6 1 6 1 6 6 6 7 6 7 6 1 6 6 6 1 6 7 6 1 6 6 39 7 6 6 6 1 1 8 8 6 8 8 7 6 6 6 1 1 6 1 1 8 8 8 8 1 1 1 6 1 1 1 1 6 1 1 587.20205 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-1 1 RKS PBE D3BJ DEF2-TZVP OPT maxcore 10000 587.20205 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587.20205 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587.20205 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587.20205 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587.20205 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587.20205 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587.20205 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587.20205 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587.20205 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587.20205 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587.20205 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587.20205 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587.20205 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