Orca 6.1.0 RELEASE 1 2 3 4 5 6 7s7p5d2f1g 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s4p3d2f1g 6s5p4d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 Ru Br N O O N Br C C C C C H H H H H H H C C C H H H C H H H 1 2 3 4 4 3 2 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 6 6 6 5 6 6 6 1 Ru ECP Def2-ECP 0 Ru 1 428.98649999999986 AuxInfo=1/1/N:11,12,10,8,9,4,5;26,20,3;22,21,6;2;7;1/E:(1,2)(4,5)(6,7);;;;;/CRV:3.3,4.3,5.3,6-1,7-1;2*2.2,3.1;;;/rA:29nRuBrN2OON2BrC3C3C3CCHHHHHHHC2C2CHHHCHHH/rB:s1;s1;s1;s1;s1;s1;s4;s5;s8s9;s8;s9;s10;s11;s11;s11;s12;s12;s12;s3;s6;s21;s22;s22;s22;s20;s26;s26;s26;/rC:.1367,-.1506,-.0397;.1894,-.1758,-2.5282;-.0425,-2.1499,-.0574;.2888,1.8357,-.0224;-1.8551,-.0958,-.0485;2.1435,-.1789,-.0312;.1654,-.2176,2.4481;-.6993,2.6368,-.0192;-2.5494,.9699,-.042;-2.0469,2.2725,-.0281;-.3267,4.0861,-.0046;-4.0296,.7497,-.0505;-2.7697,3.0755,-.024;-1.2009,4.7331,-.0018;.287,4.3087,-.88;.2807,4.2925,.8792;-4.3028,.1728,-.9365;-4.5823,1.6864,-.0446;-4.3104,.1572,.8229;-.1947,-3.2846,-.0679;3.2879,-.1437,-.0264;4.7282,-.096,-.0218;5.1254,-1.0154,.4097;5.0634,.7559,.5709;5.092,.0102,-1.0444;-.3861,-4.7128,-.0828;.2828,-5.1643,-.8163;-1.4193,-4.9409,-.3469;-.1678,-5.1207,.9049;/R:/0/N:22,26,11,12,21,20,10,8,9,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.2,6.2,7.3,8.3,9.3,12.2,13.2 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 NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 985 RIJ-COSX (HFX calculated with COS-X)) on IntName inp_epr.orca HFTyp UHF Charge 0 Mult 2 NEL 183 Dim 737 ENuc 2220.4190883727 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 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 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 44 35 7 8 8 7 35 6 6 6 6 6 1 1 1 1 1 1 1 6 6 6 1 1 1 6 1 1 1 428.98649999999986 AuxInfo=1/1/N:11,12,10,8,9,4,5;26,20,3;22,21,6;2;7;1/E:(1,2)(4,5)(6,7);;;;;/CRV:3.3,4.3,5.3,6-1,7-1;2*2.2,3.1;;;/rA:29nRuBrN2OON2BrC3C3C3CCHHHHHHHC2C2CHHHCHHH/rB:s1;s1;s1;s1;s1;s1;s4;s5;s8s9;s8;s9;s10;s11;s11;s11;s12;s12;s12;s3;s6;s21;s22;s22;s22;s20;s26;s26;s26;/rC:.1367,-.1506,-.0397;.1894,-.1758,-2.5282;-.0425,-2.1499,-.0574;.2888,1.8357,-.0224;-1.8551,-.0958,-.0485;2.1435,-.1789,-.0312;.1654,-.2176,2.4481;-.6993,2.6368,-.0192;-2.5494,.9699,-.042;-2.0469,2.2725,-.0281;-.3267,4.0861,-.0046;-4.0296,.7497,-.0505;-2.7697,3.0755,-.024;-1.2009,4.7331,-.0018;.287,4.3087,-.88;.2807,4.2925,.8792;-4.3028,.1728,-.9365;-4.5823,1.6864,-.0446;-4.3104,.1572,.8229;-.1947,-3.2846,-.0679;3.2879,-.1437,-.0264;4.7282,-.096,-.0218;5.1254,-1.0154,.4096;5.0634,.7559,.5709;5.092,.0102,-1.0444;-.3861,-4.7128,-.0828;.2828,-5.1643,-.8163;-1.4193,-4.9409,-.3469;-.1678,-5.1207,.9049;/R:/0/N:22,26,11,12,21,20,10,8,9,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.2,6.2,7.3,8.3,9.3,12.2,13.2 0 2 UKS PBE0 def2-TZVPP TightSCF CPCM(chloroform) maxcore 6826 %pal nprocs 12 tddft nroots 50 428.98649999999986 AuxInfo=1/1/N:11,12,10,8,9,4,5;26,20,3;22,21,6;2;7;1/E:(1,2)(4,5)(6,7);;;;;/CRV:3.3,4.3,5.3,6-1,7-1;2*2.2,3.1;;;/rA:29nRuBrN2OON2BrC3C3C3CCHHHHHHHC2C2CHHHCHHH/rB:s1;s1;s1;s1;s1;s1;s4;s5;s8s9;s8;s9;s10;s11;s11;s11;s12;s12;s12;s3;s6;s21;s22;s22;s22;s20;s26;s26;s26;/rC:.1367,-.1506,-.0397;.1894,-.1758,-2.5282;-.0425,-2.1499,-.0574;.2888,1.8357,-.0224;-1.8551,-.0958,-.0485;2.1435,-.1789,-.0312;.1654,-.2176,2.4481;-.6993,2.6368,-.0192;-2.5494,.9699,-.042;-2.0469,2.2725,-.0281;-.3267,4.0861,-.0046;-4.0296,.7497,-.0505;-2.7697,3.0755,-.024;-1.2009,4.7331,-.0018;.287,4.3087,-.88;.2807,4.2925,.8792;-4.3028,.1728,-.9365;-4.5823,1.6864,-.0446;-4.3104,.1572,.8229;-.1947,-3.2846,-.0679;3.2879,-.1437,-.0264;4.7282,-.096,-.0218;5.1254,-1.0154,.4097;5.0634,.7559,.5709;5.092,.0102,-1.0444;-.3861,-4.7128,-.0828;.2828,-5.1643,-.8163;-1.4193,-4.9409,-.3469;-.1678,-5.1207,.9049;/R:/0/N:22,26,11,12,21,20,10,8,9,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.2,6.2,7.3,8.3,9.3,12.2,13.2 Epsilon 4.8030 Refrac 1.4459 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Ru Br N O C H 2.4000 2.2200 1.8600 1.8240 2.0400 1.3200 Element-dependent radii Solvent: CHLOROFORM Calculating surface done! ( 0.0s) Cavity surface points 3028 Cavity Volume 2244.5698 Cavity Surface-area 1204.3278 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -5853.05009773130223 2220.41908837270239 -8073.43437870651360 -12593.54045332776150 4520.10607462124790 -0.03479409120660 -11635.91155261560743 5782.86145488430520 2.01213735507838 92.000021244466 91.000023597207 183.000044841673 -201.523908340604 -7.334499433521 -208.858407774125 0.757663 0.5 0.750000 0.007663 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-13.4464 -13.1986 -13.1831 -13.1772 -13.1080 -12.9451 -12.4009 -12.1780 -11.5936 -11.3072 -11.1962 -11.0730 -10.8717 -10.7826 -10.7306 -10.3297 -10.3198 -10.0587 -9.3090 -8.7282 -8.4739 -8.0761 -8.0046 -7.6563 -7.5345 -7.1234 -6.9012 -6.5981 -6.4347 -1.5286 -1.2874 -0.0868 0.2388 0.3464 0.3741 0.4953 0.6206 1.0269 1.2398 1.7440 UP 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -13148.8761 -13148.8755 -1703.7471 -1703.7467 -1534.2777 -1534.2773 -1534.2438 -1534.2435 -1534.2423 -1534.2419 -523.1697 -523.1682 -392.7245 -392.7237 -280.5893 -280.5887 -280.3966 -280.3950 -279.4299 -279.4289 -278.0425 -278.0417 -277.8853 -237.5628 -237.5624 -177.8878 -177.8874 -177.7608 -177.7605 -177.7372 -177.7369 -83.9289 -71.3912 -71.3908 -71.3620 -71.3616 -71.3413 -71.3409 -71.2352 -71.2348 -71.2336 -71.2332 -52.1594 -52.1093 -51.9685 -29.5530 -29.2239 -26.7473 -26.7008 -22.1948 -21.9998 -21.9950 -21.0792 -20.1174 -19.9227 -19.7887 -16.6678 -15.8728 -15.1875 -14.8229 -14.5009 -13.7961 -13.4495 -13.4413 -13.1772 -13.1683 -13.1660 -13.1093 -12.8460 -12.3467 -12.1776 -11.5670 -11.3058 -11.0045 -10.8727 -10.8589 -10.7728 -10.6783 -10.3270 -10.2455 -9.9131 -9.2603 -8.4542 -8.0054 -7.9349 -7.7802 -7.5160 -7.4354 -6.8427 -6.5671 -6.1832 -3.4011 -1.2753 -1.2584 0.2664 0.3459 0.3989 0.4109 0.5291 0.6261 1.0288 1.2467 DOWN -0.0000000 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 Ru Br N O O N Br C C C C C H H H H H H H C C C H H H C H H H -0.065215 -0.416260 0.237851 -0.350406 -0.349907 0.238578 -0.416128 0.408636 0.407969 -0.385412 -0.272548 -0.272191 0.109382 0.101874 0.117773 0.117700 0.117530 0.101857 0.117593 -0.097407 -0.097917 -0.117521 0.145300 0.147737 0.147633 -0.117346 0.146234 0.147514 0.147096 0.848538 0.054581 -0.021185 0.025018 0.024978 -0.021096 0.054641 -0.018668 -0.018619 0.047874 0.000517 0.000510 -0.002986 -0.000379 -0.000810 -0.000807 -0.000806 -0.000378 -0.000806 0.014176 0.014030 -0.000573 -0.000035 0.000268 0.001198 -0.000542 0.000432 -0.000133 0.001064 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 Ru Br N O O N Br C C C C C H H H H H H H C C C H H H C H H H -0.491350 -0.093836 0.176507 0.159141 0.159297 0.176576 -0.093593 -0.252517 -0.252534 -0.077955 0.031924 0.031960 0.025511 0.024467 0.032395 0.032374 0.032373 0.024454 0.032389 -0.046351 -0.046415 0.040745 0.054853 0.055848 0.056124 0.040737 0.055318 0.055681 0.055876 0.800802 0.062787 -0.005469 0.027079 0.027019 -0.005469 0.062859 -0.006966 -0.006945 0.028393 -0.001745 -0.001744 0.002268 -0.000123 -0.000512 -0.000511 -0.000510 -0.000124 -0.000510 0.008052 0.007996 0.000830 -0.000033 0.000146 0.000741 0.000841 0.000270 -0.000094 0.000671 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 Ru Br N O O N Br C C C C C H H H H H H H C C C H H H C H H H 16.0652 35.4163 6.7621 8.3504 8.3499 6.7614 35.4161 5.5914 5.5920 6.3854 6.2725 6.2722 0.8906 0.8981 0.8822 0.8823 0.8825 0.8981 0.8824 6.0974 6.0979 6.1175 0.8547 0.8523 0.8524 6.1173 0.8538 0.8525 0.8529 16.0000 35.0000 7.0000 8.0000 8.0000 7.0000 35.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 6.0000 1.0000 1.0000 1.0000 -0.0652 -0.4163 0.2379 -0.3504 -0.3499 0.2386 -0.4161 0.4086 0.4080 -0.3854 -0.2725 -0.2722 0.1094 0.1019 0.1178 0.1177 0.1175 0.1019 0.1176 -0.0974 -0.0979 -0.1175 0.1453 0.1477 0.1476 -0.1173 0.1462 0.1475 0.1471 5.6601 0.9965 3.4195 2.1601 2.1598 3.4192 0.9968 3.7417 3.7429 3.9442 3.9617 3.9616 1.0127 1.0130 1.0049 1.0050 1.0051 1.0130 1.0051 3.8282 3.8287 3.8751 0.9964 0.9960 0.9963 3.8747 0.9963 0.9960 0.9964 5.0735 0.9894 3.4193 2.1585 2.1583 3.4190 0.9897 3.7414 3.7426 3.9424 3.9617 3.9616 1.0127 1.0130 1.0049 1.0050 1.0051 1.0130 1.0051 3.8280 3.8285 3.8751 0.9964 0.9960 0.9963 3.8747 0.9963 0.9960 0.9964 0.5865 0.0071 0.0002 0.0015 0.0015 0.0002 0.0071 0.0003 0.0003 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0199 0.6862 0.6686 0.6678 0.6865 1.0201 2.7572 1.3575 1.3587 2.7569 1.3397 0.9903 1.3394 0.9905 0.9782 0.9932 0.9648 0.9648 0.9648 0.9934 0.9648 0.9782 0.9785 0.9530 0.9520 0.9515 0.9524 0.9523 0.9518 0 1 0 2 0 3 0 4 0 5 0 6 2 19 3 7 4 8 5 20 7 9 7 10 8 9 8 11 9 12 10 13 10 14 10 15 11 16 11 17 11 18 19 25 20 21 21 22 21 23 21 24 25 26 25 27 25 28 1 0.013689 84 90 b b 91 91 b b 0.054346 0.922465 -0.23312135 0.96045025 2 0.018270 89 b 91 b 0.962341 0.98098976 3 0.082268 84 91 84 90 a a b b 92 92 93 93 a a b b 0.032389 0.367139 0.031660 0.544799 0.17996987 -0.60591976 0.17793199 -0.73810490 4 0.082337 83 88 b b 91 91 b b 0.011008 0.968676 -0.10491667 0.98421362 5 0.095468 89 89 a b 92 93 a b 0.404082 0.557505 -0.63567463 0.74666282 6 0.100748 91 86 a b 92 91 a b 0.015164 0.977420 0.12314017 -0.98864556 7 0.102514 85 90 87 a a b 92 92 91 a a b 0.012771 0.037417 0.929356 -0.11301034 -0.19343424 0.96403135 8 0.102971 84 91 84 86 90 a a b b b 92 92 93 91 93 a a b b b 0.031473 0.528516 0.018573 0.017887 0.379567 0.17740524 -0.72699081 -0.13628220 -0.13374237 0.61609032 9 0.107644 84 90 b b 91 91 b b 0.917917 0.061672 0.95807989 0.24833926 10 0.111417 80 89 83 85 a a b b 92 92 91 91 a a b b 0.012305 0.027762 0.083247 0.833452 0.11092711 -0.16661817 0.28852543 0.91293582 11 0.111844 73 82 88 90 91 87 a a a a a b 92 92 92 92 94 91 a a a a a b 0.010803 0.082258 0.104064 0.726688 0.017199 0.035864 0.10393782 0.28680718 0.32259008 -0.85246008 -0.13114427 -0.18937921 12 0.115699 89 83 85 a b b 92 91 91 a b b 0.015526 0.886667 0.062828 0.12460153 0.94162994 -0.25065601 13 0.123561 88 90 83 85 88 a a b b b 93 93 92 92 92 a a b b b 0.113144 0.435693 0.012650 0.013682 0.388534 -0.33636882 -0.66007019 -0.11247419 0.11697006 -0.62332469 14 0.125572 89 85 89 a b b 92 91 93 a b b 0.519100 0.050231 0.397826 -0.72048603 -0.22412271 -0.63073440 15 0.125636 89 89 89 a b b 94 94 95 a b b 0.460839 0.391042 0.092244 -0.67885129 -0.62533346 0.30371713 16 0.127943 84 91 84 90 90 a a b b b 94 94 94 94 95 a a b b b 0.063221 0.403764 0.037886 0.359202 0.083263 0.25143799 -0.63542441 -0.19464239 0.59933467 -0.28855377 17 0.129458 82 89 b b 91 92 b b 0.947752 0.020508 -0.97352559 -0.14320715 18 0.136951 84 91 84 90 a a b b 93 93 92 92 a a b b 0.012847 0.160606 0.010366 0.792954 0.11334469 -0.40075689 -0.10181373 0.89047964 19 0.143764 89 82 89 a b b 93 91 92 a b b 0.023390 0.024756 0.935898 -0.15293794 0.15734064 -0.96741827 20 0.148490 89 89 89 a b b 94 94 95 a b b 0.485133 0.377643 0.088889 0.69651516 -0.61452669 0.29814240 21 0.151251 91 90 a b 93 92 a b 0.804618 0.159338 -0.89700495 -0.39917207 22 0.152568 85 88 90 83 88 a a a b b 92 92 92 93 93 a a a b b 0.036056 0.514466 0.076694 0.039092 0.313446 0.18988463 0.71726312 0.27693751 0.19771630 -0.55986284 23 0.155472 81 89 90 89 a a a b 93 93 94 92 a a a b 0.010122 0.890707 0.051289 0.025302 0.10060602 -0.94377275 -0.22647084 0.15906749 24 0.155622 84 91 80 81 88 89 90 90 a a b b b b b b 94 94 91 91 93 91 94 95 a a b b b b b b 0.012440 0.158171 0.016055 0.573873 0.018885 0.010141 0.134315 0.028136 0.11153543 -0.39770744 0.12670657 -0.75754426 0.13742178 -0.10070260 -0.36648999 0.16773743 25 0.159097 84 88 90 91 80 81 85 88 90 90 a a a a b b b b b b 94 92 92 94 91 91 93 93 94 95 a a a a b b b b b b 0.011948 0.050421 0.012977 0.175664 0.145135 0.336549 0.011034 0.035761 0.148586 0.030576 0.10930573 0.22454518 0.11391597 -0.41912272 0.38096646 0.58012845 -0.10504128 0.18910448 -0.38546865 0.17485891 26 0.161100 73 82 84 88 89 90 91 82 a a a a a a a b 94 94 92 94 93 94 92 91 a a a a a a a b 0.011148 0.096450 0.014258 0.044645 0.060641 0.722579 0.012658 0.012547 0.10558623 0.31056480 0.11940652 0.21129354 0.24625363 -0.85004656 0.11250837 -0.11201501 27 0.161344 88 90 91 80 85 88 90 a a a b b b b 92 92 94 91 93 93 94 a a a b b b b 0.235399 0.032340 0.014240 0.109475 0.012299 0.561566 0.013103 0.48517895 0.17983306 0.11933248 -0.33086935 0.11090221 0.74937675 0.11446721 28 0.163938 87 88 90 86 88 a a a b b 92 93 93 93 92 a a a b b 0.704926 0.031191 0.083789 0.122161 0.039922 -0.83959886 -0.17660870 0.28946409 0.34951576 -0.19980596 29 0.165018 82 87 88 90 86 88 a a a a b b 93 92 93 93 93 92 a a a a b b 0.012433 0.116065 0.220827 0.407579 0.048224 0.159392 0.11150233 -0.34068364 0.46992265 -0.63841922 0.21959874 0.39923885 30 0.165540 82 85 88 90 91 80 81 85 90 90 a a a a a b b b b b 92 92 92 92 94 91 91 93 94 95 a a a a a b b b b b 0.030864 0.055191 0.067182 0.010028 0.094540 0.540993 0.036261 0.031401 0.073244 0.014846 0.17568199 0.23492823 -0.25919498 0.10013936 -0.30747389 -0.73552201 0.19042340 0.17720290 -0.27063613 0.12184490 31 0.166509 86 87 a b 92 93 a b 0.585825 0.399237 -0.76539237 0.63185211 32 0.173702 84 90 91 84 90 a a a b b 92 94 92 93 93 a a a b b 0.669611 0.013664 0.051105 0.222505 0.020545 -0.81829754 -0.11689503 -0.22606514 -0.47170410 -0.14333616 33 0.175642 82 85 80 83 85 88 a a b b b b 92 92 91 93 93 93 a a b b b b 0.012448 0.344181 0.124549 0.182507 0.277806 0.028017 -0.11157165 -0.58666907 -0.35291464 -0.42720873 -0.52707350 -0.16738280 34 0.177437 86 87 a b 92 93 a b 0.401589 0.590429 -0.63371038 -0.76839387 35 0.178144 87 88 86 88 a a b b 92 93 93 92 a a b b 0.137011 0.099467 0.708763 0.036196 -0.37015021 0.31538362 -0.84188070 -0.19025313 36 0.181543 83 87 88 90 79 85 86 88 a a a a b b b b 92 92 93 93 91 92 93 92 a a a a b b b b 0.018975 0.032958 0.438187 0.011321 0.045763 0.012590 0.107099 0.273757 0.13774985 -0.18154221 -0.66195678 -0.10639935 -0.21392203 0.11220319 -0.32725963 0.52321834 37 0.183764 82 85 90 80 83 85 88 a a a b b b b 92 92 92 91 93 93 93 a a a b b b b 0.050767 0.128723 0.015033 0.010783 0.206341 0.534500 0.024304 0.22531570 -0.35877956 0.12260795 0.10384001 -0.45424820 0.73109517 -0.15589773 38 0.185399 83 87 81 82 86 a a b b b 93 93 91 92 92 a a b b b 0.365472 0.109020 0.016035 0.370081 0.107454 0.60454301 0.33018116 0.12663104 -0.60834287 0.32780207 39 0.186942 84 91 84 90 90 a a b b b 92 92 93 93 97 a a b b b 0.224408 0.013306 0.689661 0.037469 0.016439 0.47371721 0.11535325 -0.83045848 -0.19356901 -0.12821531 40 0.190443 87 b 92 b 0.988971 0.99447008 41 0.192840 83 87 82 86 a a b b 93 93 92 92 a a b b 0.086154 0.383944 0.068252 0.455430 0.29351936 0.61963250 0.26125054 -0.67485520 42 0.194382 79 89 90 91 78 89 90 90 a a a a b b b b 96 97 95 98 95 97 96 98 a a a a b b b b 0.015986 0.251152 0.011807 0.035008 0.013154 0.517474 0.013619 0.033687 -0.12643627 -0.50115084 0.10865822 0.18710377 0.11469004 0.71935658 -0.11670179 0.18354137 43 0.194412 84 89 91 73 84 85 89 89 90 a a a b b b b b b 95 96 95 91 96 92 95 97 96 a a a b b b b b b 0.013358 0.025298 0.133589 0.018870 0.016712 0.014574 0.013753 0.011170 0.664478 0.11557647 -0.15905274 -0.36549843 -0.13736679 -0.12927680 -0.12072362 -0.11727273 0.10568633 0.81515493 44 0.195389 91 84 84 90 a b b b 97 93 97 97 a b b b 0.029219 0.015799 0.015192 0.887590 0.17093661 -0.12569272 -0.12325677 0.94212016 45 0.196479 83 87 82 86 a a b b 93 93 92 92 a a b b 0.080967 0.407556 0.133007 0.365951 0.28454681 -0.63840098 -0.36470152 -0.60493870 46 0.196920 89 89 90 90 a b b b 95 96 94 95 a b b b 0.011692 0.045731 0.162344 0.726757 0.10812974 0.21384745 -0.40291935 -0.85250045 47 0.196971 82 85 88 79 83 85 88 a a a b b b b 93 93 93 91 92 92 92 a a a b b b b 0.052733 0.090700 0.022806 0.078367 0.148703 0.526698 0.018179 0.22963613 -0.30116439 -0.15101702 -0.27994181 0.38562089 -0.72573952 -0.13482823 48 0.197094 78 84 91 79 84 89 90 90 a a a b b b b b 93 93 93 92 92 97 92 98 a a a b b b b b 0.020653 0.322535 0.018307 0.022351 0.506939 0.013334 0.016000 0.032804 -0.14371106 0.56792181 0.13530350 0.14950379 -0.71199638 -0.11547403 -0.12649191 0.18111989 49 0.198284 86 a 93 a 0.983763 -0.99184810 50 0.198606 73 82 90 80 85 89 90 a a a b b b b 92 92 92 91 93 96 95 a a a b b b b 0.018292 0.731739 0.061974 0.011344 0.086083 0.035821 0.018172 0.13524635 0.85541740 0.24894549 0.10650681 -0.29339967 -0.18926399 -0.13480267 0-2A -> 1-2A|0-2A -> 2-2A|0-2A -> 3-4A|0-2A -> 4-2A|0-2A -> 5-4A|0-2A -> 6-2A|0-2A -> 7-2A|0-2A -> 8-2A|0-2A -> 9-2A|0-2A -> 10-2A|0-2A -> 11-2A|0-2A -> 12-2A|0-2A -> 13-4A|0-2A -> 14-2A|0-2A -> 15-4A|0-2A -> 16-4A|0-2A -> 17-2A|0-2A -> 18-4A|0-2A -> 19-4A|0-2A -> 20-2A|0-2A -> 21-2A|0-2A -> 22-4A|0-2A -> 23-2A|0-2A -> 24-2A|0-2A -> 25-2A|0-2A -> 26-2A|0-2A -> 27-2A|0-2A -> 28-4A|0-2A -> 29-2A|0-2A -> 30-2A|0-2A -> 31-4A|0-2A -> 32-4A|0-2A -> 33-4A|0-2A -> 34-2A|0-2A -> 35-2A|0-2A -> 36-2A|0-2A -> 37-4A|0-2A -> 38-4A|0-2A -> 39-2A|0-2A -> 40-2A|0-2A -> 41-2A|0-2A -> 42-4A|0-2A -> 43-4A|0-2A -> 44-4A|0-2A -> 45-4A|0-2A -> 46-2A|0-2A -> 47-4A|0-2A -> 48-4A|0-2A -> 49-2A|0-2A -> 50-2A 0.372501 0.497145 2.238639 2.240504 2.597803 2.741481 2.789545 2.801985 2.929154 3.031821 3.043437 3.148328 3.362258 3.416992 3.418724 3.481501 3.522723 3.726635 3.912006 4.040627 4.115749 4.151594 4.230613 4.234703 4.329254 4.383755 4.390384 4.460978 4.490381 4.504573 4.530953 4.726672 4.779467 4.828303 4.847545 4.940025 5.000477 5.044975 5.086948 5.182206 5.247447 5.289414 5.290221 5.316793 5.346455 5.358464 5.359846 5.363209 5.395589 5.404332 3004.4 4009.7 18055.8 18070.9 20952.7 22111.5 22499.2 22599.5 23625.2 24453.3 24547.0 25393.0 27118.4 27559.9 27573.9 28080.2 28412.7 30057.3 31552.5 32589.9 33195.8 33484.9 34122.2 34155.2 34917.8 35357.4 35410.8 35980.2 36217.4 36331.8 36544.6 38123.2 38549.0 38942.9 39098.1 39844.0 40331.6 40690.5 41029.0 41797.3 42323.5 42662.0 42668.5 42882.8 43122.1 43218.9 43230.1 43257.2 43518.4 43588.9 3328.4 2493.9 553.8 553.4 477.3 452.3 444.5 442.5 423.3 408.9 407.4 393.8 368.8 362.8 362.7 356.1 352.0 332.7 316.9 306.8 301.2 298.6 293.1 292.8 286.4 282.8 282.4 277.9 276.1 275.2 273.6 262.3 259.4 256.8 255.8 251.0 247.9 245.8 243.7 239.2 236.3 234.4 234.4 233.2 231.9 231.4 231.3 231.2 229.8 229.4 0.000189544 0.000043239 0.000001866 0.035685338 0.000007031 0.000000026 0.061798654 0.000001370 0.001640561 0.006858145 0.014954255 0.000793263 0.000025918 0.000020718 0.000027247 0.000120664 0.000000020 0.016349203 0.000000456 0.000188354 0.065719219 0.003423352 0.000002462 0.000909564 0.005463688 0.000001457 0.022639091 0.004955215 0.021975698 0.001780663 0.000075028 0.000000525 0.007782987 0.001235240 0.005996518 0.072609009 0.010586687 0.000076092 0.000000331 0.000000242 0.001350721 0.006119384 0.010555395 0.000003194 0.000001644 0.000003713 0.001760180 0.001265571 0.000000391 0.003313456 0.02077 0.00355 0.00003 0.65011 0.00011 0.00000 0.90425 0.00002 0.02286 0.09233 0.20056 0.01028 0.00031 0.00025 0.00033 0.00141 0.00000 0.17907 0.00000 0.00190 0.65176 0.03366 0.00002 0.00877 0.05151 0.00001 0.21047 0.04534 0.19976 0.01614 0.00068 0.00000 0.06647 0.01044 0.05049 0.59993 0.08642 0.00062 0.00000 0.00000 0.01051 0.04722 0.08144 0.00002 0.00001 0.00003 0.01340 0.00963 0.00000 0.02503 -0.10673 0.00168 -0.00391 -0.53974 0.00703 0.00019 -0.00404 -0.00007 0.11195 0.20411 0.00242 -0.06805 0.01391 0.00955 0.01379 -0.00059 0.00014 0.28336 -0.00115 0.03079 -0.54087 -0.00122 0.00113 -0.00219 -0.00328 -0.00280 -0.00252 -0.15837 0.33273 -0.00051 -0.01709 -0.00020 0.00108 -0.06822 -0.16701 0.57578 0.00172 -0.00014 0.00047 0.00095 0.00093 -0.17219 0.18805 -0.00130 0.00176 0.00093 0.08500 0.06573 0.00118 0.00024 -0.09684 0.00217 0.00433 0.59898 -0.00781 -0.00004 -0.00784 -0.00005 0.10163 -0.22509 0.00363 0.07519 0.01097 -0.01249 0.01162 0.00024 0.00019 -0.31428 0.00167 0.03089 0.59934 -0.00102 -0.00242 0.00090 -0.00262 -0.00017 -0.00369 -0.14232 0.29836 0.00027 0.01959 0.00050 0.00205 0.07608 -0.15032 0.51799 0.00256 -0.00041 -0.00034 -0.00075 0.00124 0.13256 0.21465 0.00308 0.00026 0.00119 0.07858 -0.07287 -0.00124 0.00033 0.00109 -0.05952 -0.00010 0.00297 -0.00000 0.00059 0.95088 0.00447 0.00103 -0.00121 -0.44782 -0.00020 0.00078 0.00054 0.00017 0.03761 0.00042 -0.00146 0.00080 0.00075 0.00252 0.18345 -0.00408 0.09360 0.22693 0.00239 0.45875 -0.00225 0.00539 -0.12702 0.00050 -0.00206 -0.25780 0.00091 -0.00194 0.00963 -0.29395 0.02481 0.00152 -0.00066 -0.10249 0.00028 -0.00176 0.00365 0.00306 -0.00510 0.00202 -0.00033 -0.00013 0.15819 -5853.036408584693 -11.883301415 13.466538612 1.583237198 13.222664206 -14.973591059 -1.750926853 0.038472944 -0.048589311 -0.010116367 SCF 2.360611617 6.000197888