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 WB88 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.190000 ScalDFX 0.350000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.460000 Range separation parameter mu (erf(mu*r12)/r12) 0.330000 RI-approximation to the Coulomb term is turned on functions 2497 RIJ-COSX (HFX calculated with COS-X)) on IntName ligando29_opt_S_camb3 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 0.784 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.388 sec Total time needed 1.174 sec Method DFT(GTOs) Exchange WB88 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.190000 ScalDFX 0.350000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.460000 Range separation parameter mu (erf(mu*r12)/r12) 0.330000 RI-approximation to the Coulomb term is turned on functions 2497 RIJ-COSX (HFX calculated with COS-X)) on IntName ligando29_opt_S_camb3 HFTyp RHF Charge -1 Mult 1 NEL 328 Dim 1550 ENuc 6260.5326726531 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. 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-1 1 RKS CAM-B3LYP D3BJ DEF2-TZVP OPT 693.2676500000005 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122.4626 122.7317 122.9876 123.0403 123.1392 123.2612 123.4023 123.5644 123.6150 123.6746 123.7848 123.8276 124.0210 124.1192 124.1584 124.1980 124.4180 124.6065 124.7143 124.7623 125.1990 125.3635 125.5573 125.6289 126.3729 126.4532 126.5812 126.6701 127.2438 127.3953 128.0141 128.1312 128.6134 128.7931 129.0572 129.1106 129.2299 129.3179 129.3910 129.7266 130.1179 130.1356 130.2409 130.3399 130.8573 131.0440 131.5022 131.6330 132.1695 132.2135 132.2911 132.6879 132.8628 133.0242 133.2860 133.4070 133.6315 133.7288 134.4883 134.5054 135.0104 135.1028 135.4146 135.4501 136.1448 136.2005 136.4028 136.4167 136.7418 136.8879 137.4314 137.5266 137.5943 137.7482 138.0410 138.1383 138.2575 138.4642 138.6457 138.7949 138.9125 139.1698 139.5706 139.6334 139.8153 139.8978 140.0404 140.1610 140.7723 140.7825 141.1801 141.2556 141.5749 141.6499 141.7971 141.9124 142.4709 142.5111 142.5952 142.6481 143.1868 143.2503 143.4653 143.5583 143.8623 143.9188 144.6558 144.7247 144.7622 144.8609 145.6620 145.7523 145.7622 145.8291 145.8835 146.0567 146.0994 146.1345 146.1837 146.2390 146.2529 146.4144 146.7335 146.7986 146.9219 146.9488 147.0558 147.1479 147.2541 147.3268 147.3646 147.4190 147.7752 147.8525 148.0076 148.0516 148.1772 148.4401 148.5217 148.7136 148.8951 149.0050 149.1318 149.2721 149.3774 149.4414 149.6698 149.6987 150.2016 150.2704 150.9079 151.0533 151.2265 151.5851 151.7234 151.9019 152.1659 152.2565 152.5723 152.6716 152.7687 152.8798 153.2246 153.3389 153.7770 154.0444 154.3067 154.7446 155.0932 155.2914 155.9551 156.0830 156.2679 156.3257 156.5464 156.6183 156.7969 157.2269 157.7447 157.9153 158.2783 158.8604 159.0280 159.1783 159.2134 159.2851 159.4487 159.7526 159.7995 160.0456 160.1765 160.2398 161.6205 161.8166 162.6013 162.8822 163.3257 163.7465 163.8269 163.9041 164.4459 164.7265 164.7784 164.9606 165.7450 165.9248 166.2233 166.3546 166.7453 167.5361 167.7635 167.9113 168.4714 169.9937 170.1621 170.5382 171.2430 171.5325 172.2974 172.4612 172.6958 173.0544 173.2821 173.4687 173.5911 173.7600 173.8606 173.8848 175.9662 176.4733 177.0043 177.1212 177.7298 178.6729 178.7406 178.7753 180.0133 181.0887 181.1138 181.4733 181.5430 182.1723 182.3147 182.4425 182.6395 182.7686 182.8330 182.9285 183.1600 183.5323 184.1125 184.2423 185.4623 185.5182 186.0620 186.6848 190.1927 190.4732 190.6924 190.7340 192.5746 192.6490 192.6916 193.1393 193.2930 193.3102 193.6446 194.0412 194.6162 194.7907 196.9870 197.0413 197.5012 197.5628 202.3838 202.4155 202.9150 203.1685 203.2500 203.3699 204.5729 205.3252 207.4484 207.5227 208.1008 208.1286 518.5700 616.2557 616.3659 616.5710 616.6789 620.2557 620.3131 620.6545 620.7428 622.5790 622.6583 622.8274 622.8856 632.6525 632.9508 633.8520 633.9637 637.1862 637.5636 637.7221 637.8732 638.9553 639.4959 647.4711 647.5753 648.1425 648.4801 650.6612 651.1085 882.3383 883.5107 883.7984 884.0783 897.8084 898.0981 899.2848 899.6493 901.3237 902.0236 1200.7983 1201.0210 1202.1725 1202.7042 1207.0133 1207.3621 1208.3634 1210.2880 1771.0799 -1.0000000 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 1.354656 -0.219657 0.071771 -0.201365 0.098368 -0.182173 -0.068474 0.260808 -0.407916 -0.486462 0.318170 -0.189438 0.250012 -0.189203 -0.097122 0.229404 0.116801 -0.235351 0.077563 -0.200701 -0.203985 -0.039121 0.247907 -0.487136 -0.403704 0.113807 0.127230 0.139062 0.142941 0.116710 0.103284 0.117247 -0.068243 -0.183093 -0.201358 0.103321 0.143319 0.229939 -0.098930 0.119405 0.079879 0.302447 -0.189029 -0.212354 0.232847 0.262759 -0.405775 -0.190792 0.127395 -0.202435 0.127487 -0.473997 -0.236174 -0.038181 0.076968 0.114494 -0.205548 0.261934 -0.484702 0.139118 -0.404635 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 0.282270 0.281072 -0.148304 -0.089307 -0.165468 -0.112879 -0.118843 -0.568791 0.019640 0.077780 -0.241117 0.248359 -0.282931 0.052354 0.158606 0.182617 -0.160929 0.271052 -0.154536 -0.099333 -0.095520 -0.120818 -0.565417 0.069892 0.021501 0.142902 0.150886 0.155872 0.157380 0.144331 0.141227 0.144438 -0.118400 -0.112403 -0.088503 0.141306 0.157614 0.182782 0.159102 -0.164394 -0.146470 -0.240197 0.052939 0.282817 -0.283028 -0.566299 0.021840 0.247960 -0.161970 -0.099224 0.150874 0.079021 0.269794 -0.120524 -0.155312 0.143029 -0.095385 -0.564960 0.072900 0.155804 0.021303 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 9.6453 7.2197 5.9282 6.2014 5.9016 6.1822 6.0685 5.7392 8.4079 8.4865 5.6818 7.1894 5.7500 7.1892 7.0971 0.7706 5.8832 7.2354 5.9224 6.2007 6.2040 6.0391 5.7521 8.4871 8.4037 0.8862 0.8728 0.8609 0.8571 0.8833 0.8967 0.8828 6.0682 6.1831 6.2014 0.8967 0.8567 0.7701 7.0989 5.8806 5.9201 5.6976 7.1890 7.2124 5.7672 5.7372 8.4058 7.1908 5.8726 6.2024 0.8725 8.4740 7.2362 6.0382 5.9230 0.8855 6.2055 5.7381 8.4847 0.8609 8.4046 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 1.3547 -0.2197 0.0718 -0.2014 0.0984 -0.1822 -0.0685 0.2608 -0.4079 -0.4865 0.3182 -0.1894 0.2500 -0.1892 -0.0971 0.2294 0.1168 -0.2354 0.0776 -0.2007 -0.2040 -0.0391 0.2479 -0.4871 -0.4037 0.1138 0.1272 0.1391 0.1429 0.1167 0.1033 0.1172 -0.0682 -0.1831 -0.2014 0.1033 0.1433 0.2299 -0.0989 0.1194 0.0799 0.3024 -0.1890 -0.2124 0.2328 0.2628 -0.4058 -0.1908 0.1274 -0.2024 0.1275 -0.4740 -0.2362 -0.0382 0.0770 0.1145 -0.2055 0.2619 -0.4847 0.1391 -0.4046 2.7583 2.9239 3.7357 4.0241 3.9470 3.9579 3.8844 4.5304 2.0973 1.9082 3.8417 2.9451 4.0481 3.0714 3.4448 0.9578 3.8930 2.9276 3.7294 3.9638 4.0100 3.7869 4.5520 1.9212 2.1018 0.9734 0.9936 1.0082 1.0065 0.9734 0.9787 0.9732 3.8832 3.9579 4.0232 0.9784 1.0067 0.9576 3.4393 3.9316 3.7258 3.8641 3.0674 2.9321 4.0695 4.5260 2.0992 2.9510 3.8859 3.9656 0.9929 1.9309 2.9242 3.7882 3.7338 0.9730 4.0113 4.5232 1.9116 1.0079 2.1000 2.7583 2.9239 3.7357 4.0241 3.9470 3.9579 3.8844 4.5304 2.0973 1.9082 3.8417 2.9451 4.0481 3.0714 3.4448 0.9578 3.8930 2.9276 3.7294 3.9638 4.0100 3.7869 4.5520 1.9212 2.1018 0.9734 0.9936 1.0082 1.0065 0.9734 0.9787 0.9732 3.8832 3.9579 4.0232 0.9784 1.0067 0.9576 3.4393 3.9316 3.7258 3.8641 3.0674 2.9321 4.0695 4.5260 2.0992 2.9510 3.8859 3.9656 0.9929 1.9309 2.9242 3.7882 3.7338 0.9730 4.0113 4.5232 1.9116 1.0079 2.1000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.1120 0.3788 0.2608 0.1322 0.3948 0.1311 0.2580 0.4068 0.1306 0.4026 1.4142 1.3001 1.4248 0.9077 -0.1351 1.4124 0.9549 1.4017 1.0466 1.4452 0.9431 0.9780 2.0063 1.5483 1.4168 1.2861 1.2306 1.7640 1.0453 1.1230 0.9192 1.2864 1.4441 1.4017 1.4396 0.9076 -0.1352 1.4031 0.9526 1.3876 0.9561 0.9810 1.5520 2.0181 0.9773 1.4435 1.4126 0.9439 1.4013 0.9543 1.4246 0.9194 1.2824 1.1213 1.0493 1.2969 1.4092 0.9068 -0.1324 1.4255 1.7618 1.2375 1.0479 2.0063 1.5446 1.4415 1.2874 0.9527 1.4025 1.4007 0.9803 1.3893 1.4376 0.9099 -0.1352 0.9561 1.5330 2.0156 0 1 0 9 0 11 0 17 0 23 0 43 0 47 0 51 0 52 0 58 1 2 1 4 2 3 2 7 2 8 3 6 3 28 4 5 4 10 5 6 5 30 6 29 7 8 7 9 10 11 10 14 11 12 12 13 12 16 13 14 14 15 16 17 16 19 17 18 18 20 18 22 18 24 19 21 19 26 20 21 20 27 21 25 22 23 22 24 31 32 32 33 32 34 33 35 33 39 34 36 34 40 37 38 38 41 38 42 39 41 39 43 40 43 40 45 40 46 41 47 42 44 44 47 44 48 45 46 45 51 48 49 48 52 49 50 49 53 52 54 53 55 53 56 54 56 54 57 54 60 56 59 57 58 57 60 -0.096360772 -2263.463323172218 1.80270 -1.45417 0.34853 1.27114 -0.70654 0.56460 9.33108 -8.18405 1.14703 1.32511 3.36817