Orca 5.0.3 RELEASE 1 2 3 4 5 7s7p5d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s1p 6s4p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s1p 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 Y N C C C C C C O O C N C N N H C N C C C C C O O H H H H H H H C C C H H H N C C C N N C C O N C C H O N C C H C C O H O 1 2 3 3 3 3 3 3 4 4 3 2 3 2 2 5 3 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 3 3 3 5 5 5 2 3 3 3 2 2 3 3 4 2 3 3 5 4 2 3 3 5 3 3 4 5 4 1 Y ECP Def2-ECP 0 Y 1 1 Y ECP Def2-ECP 0 Y 1 693.2676500000005 AuxInfo=1/0/N:7,22,6,20,4,21,5,17,3,19,11,13,8,23,2,18,12,15,14,9,10,24,25;33,54,34,50,35,57,40,49,41,55,42,45,46,58,44,53,48,39,43,47,52,59,61;1/E:2*(20,21)(22,23);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.2,20.1,21-1,22-1,23.1;/rA:61nYN2C3C3C3C3C3C3O1OC3N2C3N2NHC3N2C3C3C3C3C3OO1HHHHHHHC3C3C3HHHNC3C3C3N2N2C3C3O1N2C3C3HON2C3C3HC3C3OHO1/rB:;s2;s3;s2;s5;s4s6;s3;s8;s1s8;s5;s11;s12;s13;s11s14;s15;s13;s17;s18;s17;s19;s20s21;s19;s1s23;s23;s22;s20;s21;s4;s7;s6;;s32;s33;s33;s34;s35;;s38;s34;s35;s39s40;s39;s40s41;s43;s41;s46;s42s45;s45;s49;s50;s1s46;s49;s50;s53;s54;s54s55;s55;s1s58;s57;s58;/rC:1.4894,5.5821,.1155;3.3318,5.0604,2.1762;3.0691,5.4993,3.4198;3.9931,5.3759,4.5158;4.581,4.5073,2.0418;5.5554,4.3754,3.0517;5.2531,4.8087,4.312;1.81,6.1311,3.505;1.4226,6.5561,4.579;1.0843,6.2996,2.3537;4.9649,4.3407,.755;3.8158,4.2192,-.063;4.3425,3.57,-1.0367;5.6711,3.1164,-.8878;5.9873,3.3525,.4158;7.0014,3.3234,.7051;3.7155,3.5846,-2.2064;2.5373,4.2587,-2.1336;1.8728,4.2608,-3.2988;4.3045,3.0126,-3.3787;2.345,3.6554,-4.5176;3.5963,3.0444,-4.5555;.7058,5.002,-3.2096;.4406,5.6503,-2.0335;.0116,5.1322,-4.1988;4.0227,2.6176,-5.4706;5.3033,2.5608,-3.394;1.7888,3.694,-5.4443;3.7807,5.7369,5.5103;6.0111,4.7329,5.0926;6.559,3.988,2.8531;.7397,12.0782,2.0235;.858,11.0321,1.7238;-.2338,10.3034,1.3347;2.0776,10.3652,1.7631;-1.2142,10.7904,1.3554;2.9275,10.9424,2.1064;-2.9593,9.552,.6908;-2.3889,8.7479,.3081;-.0625,8.9422,.9611;2.1679,8.9823,1.3473;-1.1753,8.155,.8694;-3.0287,7.6209,-.118;1.1175,8.2514,.8963;-2.0144,6.6426,-.2404;3.358,8.2329,1.365;4.387,8.7108,1.8174;-.8654,6.9082,.2445;-2.2088,5.401,-.6687;-3.4832,4.969,-1.0581;-4.3591,5.628,-1.0588;3.312,6.9682,.8473;-1.0792,4.6682,-.594;-3.6443,3.6809,-1.4298;-1.2742,3.4145,-.939;-4.6236,3.3112,-1.7382;-2.519,2.8919,-1.358;-.1134,2.659,-.773;1.0488,3.3037,-.4259;-2.6277,1.853,-1.6233;-.1753,1.4519,-.9111;/R:/0/N:7,22,33,54,6,20,34,50,4,21,35,57,5,17,40,49,3,19,41,55,11,13,42,45,8,23,46,58,2,18,44,53,12,48,15,14,39,43,9,25,47,61,10,24,52,59,1/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,15)(14,16)(17,19)(18,20)(21,23)(22,24)(25,27)(26,28)(29,31)(30,32)(33,34)(35,37)(36,38)(39,41)(40,42)(43,45)(44,46)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2,31.2,32.2,33.2,34.2,36.2,38.2,39.1,40.1,41.1,42.1,47.4 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 2497 RIJ-COSX (HFX calculated with COS-X)) on IntName ligando29_opt_S_b3lyp HFTyp RHF Charge -1 Mult 1 NEL 328 Dim 1550 ENuc 6266.1545956312 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 9.711e-06 Time for diagonalization 0.660 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.360 sec Total time needed 1.024 sec Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 2497 RIJ-COSX (HFX calculated with COS-X)) on IntName ligando29_opt_S_b3lyp HFTyp RHF Charge -1 Mult 1 NEL 328 Dim 1550 ENuc 6234.2564898894 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 8.379e-06 Time for diagonalization 0.651 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.369 sec Total time needed 1.024 sec 39 7 6 6 6 6 6 6 8 8 6 7 6 7 7 1 6 7 6 6 6 6 6 8 8 1 1 1 1 1 1 1 6 6 6 1 1 1 7 6 6 6 7 7 6 6 8 7 6 6 1 8 7 6 6 1 6 6 8 1 8 693.2676500000005 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-1 1 RKS B3LYP D3BJ DEF2-TZVP OPT maxcore 10000 693.2676500000005 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H H N C C C N N C C O N C C H O N C C H C C O H O 9.5940 7.2252 5.9180 6.1884 5.9142 6.1790 6.0474 5.7117 8.4213 8.4977 5.6538 7.1909 5.7186 7.2074 7.0915 0.7791 5.8889 7.2430 5.9150 6.1956 6.1907 6.0197 5.7167 8.5057 8.4191 0.9037 0.8925 0.8800 0.8762 0.9008 0.9175 0.9007 6.0472 6.1794 6.1888 0.9172 0.8762 0.7789 7.0911 5.9108 5.9141 5.6565 7.2077 7.2218 5.7232 5.7135 8.4201 7.1915 5.8853 6.1945 0.8924 8.4937 7.2459 6.0197 5.9157 0.9032 6.1914 5.7137 8.5037 0.8799 8.4189 11.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 8.0000 6.0000 7.0000 6.0000 7.0000 7.0000 1.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 7.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 8.0000 7.0000 6.0000 6.0000 1.0000 8.0000 7.0000 6.0000 6.0000 1.0000 6.0000 6.0000 8.0000 1.0000 8.0000 1.4060 -0.2252 0.0820 -0.1884 0.0858 -0.1790 -0.0474 0.2883 -0.4213 -0.4977 0.3462 -0.1909 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