Orca 3.0.1 RELEASE 1 2 3 7s4p1d 7s4p1d 4s1p 3s2p1d 3s2p1d 2s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C H H H H N C H H H C H H H 1 2 2 2 2 2 2 2 3 3 3 3 1 2 3 3 3 2 3 3 3 136.1097 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 457 IntName run HFTyp RHF Charge 0 Mult 1 NEL 78 Dim 204 ENuc 537.6657478952 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 LIBINT DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 3.111e-04 Time for diagonalization 0.038 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.042 sec Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 457 IntName run HFTyp RHF Charge 0 Mult 1 NEL 78 Dim 204 ENuc 538.1557096158 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 LIBINT DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 3.086e-04 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.017 sec 0 1 BP86 SVP veryTightSCF Opt freq PAL NPROCS 8 END cis Nroots 3 Iroot 1 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 2.43461 -2.16290 0.27171 0.15457 -0.14361 0.01096 17.12240 -15.21923 1.90317 1.92250 4.88660 -458.037256883753 -458.036890952687 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-0.142431 0.088315 -0.486820 0.625111 0.538851 -0.012238 0.015617 0.012752 0.101687 -0.102008 0.063959 0.000153 -0.000095 0.000243 0.001623 -0.000035 0.001761 -0.005070 -0.001383 -0.016301 -0.015091 0.003611 -0.001092 0.000232 -0.002944 -0.000775 0.000211 -0.001227 0.001568 -0.001276 0.014061 -0.003878 -0.000048 0.001225 -0.012497 0.000405 -0.000078 0.000020 -0.000000 -0.000000 0.000001 0.000360 0.000479 -0.000091 0.000177 0.000013 -0.000067 -0.000070 -0.000044 0.000013 -0.000069 0.000387 -0.000183 -0.000009 -0.000091 -0.000036 0.000046 0.000030 -0.000007 0.000006 0.000002 -0.000005 -0.000309 -0.000373 0.000078 -0.000481 0.000947 0.000688 -0.001014 0.000276 0.000674 0.003023 -0.002722 0.001823 -0.002838 -0.002687 0.000409 -0.023536 -0.023667 -0.058613 0.157640 0.038693 0.565247 0.162389 -0.058734 0.014064 -0.025971 0.317741 0.105588 -0.009157 -0.018884 0.065057 -0.054926 0.269456 -0.076957 -0.018502 0.039820 -0.604839 0.201907 -0.070001 -0.084358 0.000021 0.000002 0.000218 -0.000092 -0.000052 -0.000854 -0.000975 0.001407 0.001087 0.000835 -0.000826 0.000486 0.000654 -0.000817 0.000417 -0.000425 0.000523 0.000430 0.000029 -0.000004 0.000208 -0.000054 -0.000002 -0.000337 -0.009199 0.008965 -0.005353 0.011141 -0.014408 -0.012779 0.004434 -0.005251 -0.004278 -0.007436 0.007413 -0.005091 -0.000048 0.000039 -0.000195 0.024989 0.021655 0.059648 -0.161783 -0.038309 -0.588471 -0.167835 0.061007 -0.017327 0.024576 -0.292026 -0.098906 -0.009636 -0.016810 0.064400 -0.050302 0.242508 -0.070843 -0.021230 0.038114 -0.608102 0.195416 -0.069053 -0.084409 -0.000098 0.000080 -0.000164 -0.002561 0.002716 -0.000719 0.010129 -0.013428 -0.013698 0.053074 -0.052654 0.036212 0.002775 -0.002850 0.001287 0.007775 -0.010211 -0.009970 -0.000784 0.001136 0.001582 0.000346 -0.000389 -0.000047 -0.614771 0.614574 -0.390038 -0.107642 0.139017 0.122979 -0.097489 0.125323 0.109046 -0.023548 0.023427 -0.015885 0.000113 -0.000109 0.000074 -0.000207 -0.000227 -0.000363 0.000897 0.000162 0.003281 0.002073 -0.000630 0.000251 -0.000217 0.003307 0.001044 0.000146 0.000193 -0.000437 0.000571 -0.003182 0.000966 0.000140 -0.000255 0.003544 -0.002568 0.000847 0.001038 -0.000002 0.000049 0.000287 -0.001374 0.001786 0.001633 -0.001177 0.001811 0.003092 -0.011191 0.011203 -0.006966 0.011039 -0.010654 0.009393 0.041756 -0.054050 -0.048922 -0.000948 0.000718 -0.002062 0.000212 -0.000250 -0.000086 0.123713 -0.123921 0.077397 0.019276 -0.024839 -0.021762 -0.489024 0.627513 0.539693 -0.110913 0.110445 -0.073563 0.000044 -0.000062 -0.000121 0.000291 0.000290 0.000361 -0.000751 -0.000197 -0.002982 -0.003189 0.000980 -0.000288 0.000205 -0.004389 -0.001418 -0.000195 -0.000244 0.000415 -0.000657 0.003807 -0.001084 -0.000134 0.000159 -0.002915 0.003185 -0.000868 -0.001330 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 59.77 63.44 95.44 123.02 132.89 186.21 278.24 281.70 287.27 445.17 452.13 452.89 475.83 502.25 541.14 627.97 634.12 648.94 708.96 750.50 781.12 886.91 893.85 912.61 947.02 1011.43 1027.47 1048.58 1080.33 1108.59 1150.70 1183.49 1187.27 1222.24 1279.11 1299.72 1334.13 1334.77 1343.48 1369.97 1389.96 1411.66 1422.93 1437.92 1459.90 1630.64 2141.87 2962.05 2965.48 3057.26 3061.48 3080.12 3085.85 3093.85 3100.06 3131.14 3136.18 1.328041 0.293674 0.685390 0.730486 3.140540 4.741608 0.537918 0.039312 0.235773 7.270782 1.468738 0.143868 19.610772 0.106329 0.096426 0.343579 0.316234 3.710455 33.072552 0.287504 0.019051 0.207372 0.019559 29.239867 7.082411 0.428293 50.609942 0.056548 3.962892 31.502728 0.676763 74.342420 4.693428 0.007338 40.608986 0.154787 17.636819 18.262073 1.642076 0.355375 20.229709 7.197553 0.373482 54.336360 2.157076 26.530878 46.728992 85.551606 158.992940 15.561328 100.941583 2.688896 3.017965 37.217189 12.651509 3.166693 2.128144 0.885458 0.727003 -0.124387 0.135398 -0.524328 -0.020520 0.613263 -0.548508 -0.091852 0.490411 -0.698102 -0.051355 1.332335 1.153446 -0.187047 1.391960 -1.664133 -0.186320 -0.539665 -0.490226 0.079739 -0.119489 -0.041675 -0.152636 -0.063310 0.006637 -0.481374 1.667220 -2.107100 -0.226472 0.241759 -0.004871 1.187547 -0.055898 -0.333959 -0.170924 3.331041 2.869646 -0.529210 -0.243337 -0.217045 -0.002683 -0.185044 0.242776 0.056953 0.107497 -0.094308 0.568445 0.393827 -0.391961 -0.086613 1.376916 1.337015 -0.164162 -4.178163 -3.903508 0.614924 -0.060670 -0.011362 -0.532629 -0.080552 -0.043964 -0.103101 -0.307790 -0.332448 0.045994 -0.001693 -0.052348 0.129676 -0.691651 -0.084496 -5.362308 0.375984 0.008864 2.634572 -0.477967 -0.443388 0.056989 -5.295669 -4.684619 0.787518 0.068218 -0.224434 0.039040 1.287810 -1.515264 -0.091724 0.636946 0.109477 5.575396 -0.102592 0.054021 -0.814444 -6.406351 -5.693698 0.939623 -1.912954 0.967568 0.312804 0.042369 -0.056360 -0.048641 0.907832 0.081012 6.307001 -0.276713 0.216742 -0.176748 0.209402 -0.807948 -4.115846 1.376490 -0.824876 3.960673 0.794122 0.892592 -0.463385 -0.109042 -0.197154 -0.551919 -2.718065 3.556272 0.441318 -2.188561 -1.502060 0.389317 -0.088299 0.007960 0.604667 1.118268 0.041646 7.285884 -0.962098 1.107803 -0.064917 -0.722580 -0.048289 -5.099650 -0.960038 -0.065325 -6.767795 4.570712 3.534278 -7.222817 9.785809 7.729952 1.865133 -2.620855 2.948270 -0.012228 -6.857896 7.291432 0.863640 0.882248 -0.708742 1.186684 0.132702 -0.314517 -1.703360 -3.958153 -4.600549 0.620613 0.109222 0.332128 3.539671 1.209791 -1.204792 0.501571 0.570276 -0.794957 -1.082115 136.1097 -458.10140788 537.66574790 -995.76715577 -1683.00686216 687.23970638 -910.54208615 452.44067828 2.01251154 39.000008215623 39.000008215623 78.000016431246 -63.307016613689 -2.806024501049 -66.113041114738 SINGLET 1 0.064151 38 a 39 a 0.999921 0.99996062 2 0.099525 38 a 40 a 0.999278 0.99963869 3 0.145652 38 a 41 a 0.998238 -0.99911857 1 2 3 14079.5 21843.2 31966.8 710.3 457.8 312.8 0.000019677 0.000219036 0.001660098 0.00046 0.00330 0.01710 -0.01264 -0.00651 0.03023 0.01139 -0.01137 0.00266 -0.01306 0.05594 0.12718 SINGLET 1 0.064584 38 a 39 a 0.999448 0.99972394 2 0.099665 38 a 40 a 0.999177 0.99958852 3 0.145824 38 a 41 a 0.998233 0.99911612 1 2 3 14174.5 21873.9 32004.7 705.5 457.2 312.5 0.001249406 0.000245543 0.001653411 0.02902 0.00370 0.01701 -0.01743 -0.01424 0.02984 -0.01034 -0.00016 0.00343 -0.16914 0.05910 0.12691 SINGLET 1 0.064168 38 a 39 a 0.999927 0.99996372 2 0.099525 38 a 40 a 0.999275 0.99963726 3 0.145663 38 a 41 a 0.998239 -0.99911917 1 2 3 14083.2 21843.1 31969.3 710.1 457.8 312.8 0.000010971 0.000224284 0.001661112 0.00026 0.00338 0.01711 -0.00927 -0.00729 0.03020 0.01114 -0.01014 0.00266 0.00682 0.05678 0.12723 SINGLET 1 0.064162 38 a 39 a 0.999927 0.99996344 2 0.099529 38 a 40 a 0.999271 -0.99963540 3 0.145656 38 a 41 a 0.998241 0.99911996 1 2 3 14081.9 21844.1 31967.8 710.1 457.8 312.8 0.000010173 0.000229921 0.001659706 0.00024 0.00347 0.01709 -0.00941 0.00714 0.03022 0.01101 0.01022 0.00255 0.00529 -0.05753 0.12717 SINGLET 1 0.063903 38 a 39 a 0.999903 -0.99995140 2 0.099490 38 a 40 a 0.999193 0.99959649 3 0.145389 38 a 41 a 0.998303 0.99915102 1 2 3 14025.2 21835.6 31909.1 713.0 458.0 313.4 0.000014959 0.000367434 0.001623929 0.00035 0.00554 0.01675 -0.00953 0.00593 -0.03067 0.00732 0.01190 0.00067 -0.01438 -0.07323 -0.12575 SINGLET 1 0.063408 38 a 39 a 0.999872 -0.99993593 2 0.099290 38 a 40 a 0.999143 0.99957127 3 0.144953 38 a 41 a 0.998392 0.99919553 1 2 3 13916.5 21791.6 31813.5 718.6 458.9 314.3 0.000035702 0.000492827 0.001577229 0.00084 0.00745 0.01632 0.00784 -0.00693 0.03033 -0.00315 -0.01474 -0.00383 0.02781 0.08473 0.12404 SINGLET 1 0.062758 38 a 39 a 0.999850 -0.99992513 2 0.098977 38 a 40 a 0.999123 0.99956161 3 0.144444 38 a 41 a 0.998495 0.99924702 1 2 3 13773.8 21722.9 31701.9 726.0 460.3 315.4 0.000051919 0.000598362 0.001521577 0.00124 0.00907 0.01580 0.00454 -0.00959 -0.02923 0.00142 -0.01860 0.00651 0.03490 0.09290 -0.12208 SINGLET 1 0.062635 38 a 39 a 0.999837 0.99991833 2 0.098840 38 a 40 a 0.999124 -0.99956196 3 0.144392 38 a 41 a 0.998518 -0.99925897 1 2 3 13746.8 21692.8 31690.4 727.4 461.0 315.6 0.000072380 0.000624132 0.001510476 0.00173 0.00947 0.01569 0.00433 0.01036 -0.02863 0.00254 0.02041 0.00676 0.04133 -0.09459 -0.12176 SINGLET 1 0.062053 38 a 39 a 0.999810 0.99990506 2 0.098379 38 a 40 a 0.999163 -0.99958163 3 0.144012 38 a 41 a 0.998610 -0.99930461 1 2 3 13619.1 21591.7 31607.1 734.3 463.1 316.4 0.000128006 0.000650337 0.001454522 0.00309 0.00992 0.01515 0.00227 0.01484 0.02614 0.00632 0.02652 -0.00699 0.05522 -0.09483 0.12007 SINGLET 1 0.061357 38 a 39 a 0.999818 0.99990914 2 0.097939 38 a 40 a 0.999221 -0.99961038 3 0.143566 38 a 41 a 0.998695 -0.99934741 1 2 3 13466.3 21495.1 31509.1 742.6 465.2 317.4 0.000139219 0.000649982 0.001388229 0.00340 0.00995 0.01450 -0.00135 -0.01979 0.02312 0.01032 -0.03159 -0.00623 0.05740 0.09255 0.11803 SINGLET 1 0.060975 38 a 39 a 0.999783 0.99989139 2 0.097574 38 a 40 a 0.999281 -0.99964035 3 0.143305 38 a 41 a 0.998749 0.99937423 1 2 3 13382.4 21415.1 31451.9 747.2 467.0 317.9 0.000248879 0.000608476 0.001345350 0.00612 0.00935 0.01408 -0.00041 0.02456 0.01973 0.01210 0.03709 -0.00325 0.07730 -0.08588 0.11697 SINGLET 1 0.061281 38 a 39 a 0.999746 -0.99987321 2 0.097738 38 a 40 a 0.999279 -0.99963925 3 0.143474 38 a 41 a 0.998726 -0.99936259 1 2 3 13449.6 21451.0 31489.0 743.5 466.2 317.6 0.000319361 0.000578321 0.001361227 0.00782 0.00888 0.01423 0.00276 -0.02353 -0.02044 0.01051 -0.03669 0.00335 0.08774 0.08352 -0.11748 SINGLET 1 0.061126 38 a 39 a 0.999757 -0.99987872 2 0.097705 38 a 40 a 0.999300 -0.99965017 3 0.143367 38 a 41 a 0.998744 0.99937173 1 2 3 13415.7 21443.8 31465.4 745.4 466.3 317.8 0.000315609 0.000562878 0.001344330 0.00774 0.00864 0.01407 0.00192 -0.02552 -0.01933 0.01137 -0.03808 0.00266 0.08725 0.08087 -0.11698 SINGLET 1 0.061031 38 a 39 a 0.999757 0.99987868 2 0.097695 38 a 40 a 0.999314 0.99965704 3 0.143303 38 a 41 a 0.998762 -0.99938071 1 2 3 13394.7 21441.5 31451.4 746.6 466.4 318.0 0.000334070 0.000562671 0.001327102 0.00821 0.00864 0.01389 -0.00162 -0.02708 0.01802 -0.01209 -0.03958 -0.00164 -0.08979 0.07962 0.11646 SINGLET 1 0.061031 38 a 39 a 0.999754 -0.99987710 2 0.097683 38 a 40 a 0.999321 -0.99966064 3 0.143309 38 a 41 a 0.998767 0.99938316 1 2 3 13394.7 21438.9 31452.7 746.6 466.4 317.9 0.000347553 0.000551384 0.001323589 0.00854 0.00847 0.01385 -0.00184 0.02763 0.01770 -0.01218 0.04007 -0.00132 -0.09160 -0.07809 0.11636 SINGLET 1 0.061021 38 a 39 a 0.999749 0.99987450 2 0.097654 38 a 40 a 0.999328 -0.99966407 3 0.143318 38 a 41 a 0.998778 0.99938902 1 2 3 13392.5 21432.6 31454.6 746.7 466.6 317.9 0.000372669 0.000552233 0.001315832 0.00916 0.00848 0.01377 0.00213 0.02848 -0.01706 0.01253 0.04116 0.00071 0.09486 -0.07731 -0.11610 SINGLET 1 0.060993 38 a 39 a 0.999747 -0.99987355 2 0.097613 38 a 40 a 0.999335 0.99966767 3 0.143307 38 a 41 a 0.998790 -0.99939476 1 2 3 13386.3 21423.6 31452.2 747.0 466.8 317.9 0.000391100 0.000548186 0.001309237 0.00962 0.00842 0.01370 -0.00241 0.02926 0.01668 -0.01287 0.04214 -0.00038 -0.09720 -0.07610 0.11587 SINGLET 1 0.060940 38 a 39 a 0.999744 0.99987211 2 0.097543 38 a 40 a 0.999341 -0.99967041 3 0.143273 38 a 41 a 0.998807 -0.99940318 1 2 3 13374.9 21408.2 31444.9 747.7 467.1 318.0 0.000421573 0.000553628 0.001300505 0.01038 0.00851 0.01362 -0.00310 -0.02998 -0.01654 -0.01338 -0.04363 0.00031 -0.10094 0.07557 -0.11551 SINGLET 1 0.060917 38 a 39 a 0.999741 0.99987062 2 0.097481 38 a 40 a 0.999346 0.99967272 3 0.143240 38 a 41 a 0.998815 0.99940725 1 2 3 13369.7 21394.5 31437.6 748.0 467.4 318.1 0.000447191 0.000549442 0.001300088 0.01101 0.00845 0.01361 0.00423 0.02998 0.01764 0.01357 0.04460 -0.00148 0.10397 -0.07461 0.11533 SINGLET 1 0.060873 38 a 39 a 0.999749 -0.99987443 2 0.097447 38 a 40 a 0.999351 -0.99967527 3 0.143200 38 a 41 a 0.998822 -0.99941080 1 2 3 13360.0 21387.1 31428.7 748.5 467.6 318.2 0.000448141 0.000545904 0.001300935 0.01104 0.00840 0.01363 0.00487 -0.02929 -0.01945 0.01392 -0.04504 0.00351 0.10405 0.07427 -0.11505 SINGLET 1 0.060890 38 a 39 a 0.999754 0.99987719 2 0.097509 38 a 40 a 0.999345 0.99967269 3 0.143221 38 a 41 a 0.998818 0.99940902 1 2 3 13363.8 21400.7 31433.4 748.3 467.3 318.1 0.000427641 0.000554024 0.001303568 0.01053 0.00852 0.01365 -0.00462 -0.02878 0.02032 -0.01384 -0.04468 -0.00443 -0.10160 0.07549 0.11498 SINGLET 1 0.060842 38 a 39 a 0.999761 -0.99988035 2 0.097527 38 a 40 a 0.999345 -0.99967249 3 0.143200 38 a 41 a 0.998823 0.99941148 1 2 3 13353.3 21404.6 31428.8 748.9 467.2 318.2 0.000417570 0.000560111 0.001298415 0.01029 0.00861 0.01360 -0.00418 0.02875 0.02015 -0.01414 0.04471 -0.00431 -0.10039 -0.07609 0.11479 SINGLET 1 0.060875 38 a 39 a 0.999758 0.99987908 2 0.097557 38 a 40 a 0.999345 0.99967261 3 0.143227 38 a 41 a 0.998822 -0.99941078 1 2 3 13360.4 21411.3 31434.7 748.5 467.0 318.1 0.000422250 0.000556958 0.001299074 0.01040 0.00856 0.01361 -0.00430 -0.02876 0.02013 -0.01401 -0.04467 -0.00427 -0.10094 0.07577 0.11481 SINGLET 1 0.060882 38 a 39 a 0.999758 -0.99987875 2 0.097561 38 a 40 a 0.999347 -0.99967353 3 0.143235 38 a 41 a 0.998823 0.99941128 1 2 3 13362.1 21412.2 31436.5 748.4 467.0 318.1 0.000426588 0.000553437 0.001298666 0.01051 0.00851 0.01360 -0.00439 0.02879 0.02008 -0.01404 0.04473 -0.00423 -0.10146 -0.07536 0.11480 SINGLET 1 0.060888 38 a 39 a 0.999758 0.99987882 2 0.097567 38 a 40 a 0.999349 -0.99967436 3 0.143243 38 a 41 a 0.998824 0.99941193 1 2 3 13363.3 21413.6 31438.1 748.3 467.0 318.1 0.000428993 0.000550755 0.001298090 0.01057 0.00847 0.01359 0.00441 0.02884 0.01996 0.01408 0.04477 -0.00412 0.10174 -0.07504 0.11479 SINGLET 1 0.060895 38 a 39 a 0.999758 0.99987915 2 0.097577 38 a 40 a 0.999350 0.99967499 3 0.143251 38 a 41 a 0.998825 -0.99941244 1 2 3 13364.9 21415.6 31439.9 748.2 466.9 318.1 0.000429713 0.000548861 0.001297625 0.01058 0.00844 0.01359 0.00440 0.02885 0.01989 0.01412 0.04479 -0.00406 0.10181 -0.07482 0.11478 SINGLET 1 0.060906 38 a 39 a 0.999760 0.99987976 2 0.097592 38 a 40 a 0.999351 0.99967559 3 0.143263 38 a 41 a 0.998826 -0.99941287 1 2 3 13367.4 21418.9 31442.6 748.1 466.9 318.0 0.000428842 0.000547197 0.001297057 0.01056 0.00841 0.01358 -0.00436 -0.02886 -0.01981 -0.01416 -0.04479 0.00399 -0.10170 0.07464 -0.11477 SINGLET 1 0.060917 38 a 39 a 0.999761 0.99988055 2 0.097608 38 a 40 a 0.999352 -0.99967604 3 0.143276 38 a 41 a 0.998827 -0.99941317 1 2 3 13369.8 21422.4 31445.4 748.0 466.8 318.0 0.000426930 0.000546215 0.001296343 0.01051 0.00839 0.01357 -0.00431 -0.02884 -0.01973 -0.01420 -0.04478 0.00392 -0.10145 0.07454 -0.11475 SINGLET 1 0.060929 38 a 39 a 0.999763 0.99988149 2 0.097624 38 a 40 a 0.999353 0.99967638 3 0.143290 38 a 41 a 0.998827 0.99941321 1 2 3 13372.4 21426.1 31448.6 747.8 466.7 318.0 0.000423507 0.000545575 0.001295717 0.01043 0.00838 0.01356 -0.00423 -0.02883 0.01968 -0.01423 -0.04475 -0.00385 -0.10102 0.07449 0.11473 SINGLET 1 0.060941 38 a 39 a 0.999766 -0.99988279 2 0.097641 38 a 40 a 0.999353 -0.99967662 3 0.143306 38 a 41 a 0.998826 -0.99941306 1 2 3 13374.9 21429.8 31452.1 747.7 466.6 317.9 0.000418393 0.000545759 0.001294947 0.01030 0.00838 0.01355 0.00413 -0.02878 -0.01962 0.01425 -0.04471 0.00377 0.10039 0.07454 -0.11470 SINGLET 1 0.060948 38 a 39 a 0.999768 0.99988412 2 0.097652 38 a 40 a 0.999354 0.99967670 3 0.143318 38 a 41 a 0.998826 0.99941262 1 2 3 13376.6 21432.2 31454.6 747.6 466.6 317.9 0.000412507 0.000546687 0.001294374 0.01015 0.00840 0.01355 0.00403 0.02874 -0.01958 0.01425 0.04466 0.00366 0.09966 -0.07468 -0.11468 SINGLET 1 0.060948 38 a 39 a 0.999770 0.99988523 2 0.097650 38 a 40 a 0.999354 0.99967671 3 0.143320 38 a 41 a 0.998824 0.99941194 1 2 3 13376.5 21431.7 31455.1 747.6 466.6 317.9 0.000407479 0.000548013 0.001294193 0.01003 0.00842 0.01355 0.00399 0.02870 -0.01957 0.01420 0.04462 0.00354 0.09905 -0.07485 -0.11467 SINGLET 1 0.060938 38 a 39 a 0.999771 0.99988552 2 0.097631 38 a 40 a 0.999354 0.99967672 3 0.143307 38 a 41 a 0.998823 -0.99941121 1 2 3 13374.3 21427.6 31452.2 747.7 466.7 317.9 0.000405653 0.000548699 0.001294906 0.00999 0.00843 0.01355 0.00407 0.02870 -0.01964 0.01409 0.04461 0.00347 0.09884 -0.07494 -0.11470 SINGLET 1 0.060923 38 a 39 a 0.999770 0.99988497 2 0.097605 38 a 40 a 0.999354 0.99967674 3 0.143284 38 a 41 a 0.998822 0.99941079 1 2 3 13371.1 21421.8 31447.3 747.9 466.8 318.0 0.000407460 0.000548588 0.001296197 0.01003 0.00843 0.01357 -0.00422 -0.02874 -0.01978 -0.01395 -0.04463 0.00349 -0.09909 0.07492 -0.11474 SINGLET 1 0.060913 38 a 39 a 0.999768 0.99988424 2 0.097586 38 a 40 a 0.999354 0.99967687 3 0.143266 38 a 41 a 0.998822 -0.99941095 1 2 3 13368.8 21417.6 31443.2 748.0 466.9 318.0 0.000410736 0.000547910 0.001297206 0.01011 0.00842 0.01358 -0.00436 -0.02878 -0.01992 -0.01387 -0.04467 0.00359 -0.09951 0.07482 -0.11477 SINGLET 1 0.060912 38 a 39 a 0.999768 0.99988388 2 0.097581 38 a 40 a 0.999354 0.99967711 3 0.143259 38 a 41 a 0.998823 0.99941133 1 2 3 13368.7 21416.6 31441.8 748.0 466.9 318.0 0.000412598 0.000546624 0.001297625 0.01016 0.00840 0.01359 0.00442 0.02884 -0.02003 0.01383 0.04469 0.00369 0.09975 -0.07466 -0.11477 SINGLET 1 0.060918 38 a 39 a 0.999768 -0.99988400 2 0.097588 38 a 40 a 0.999355 -0.99967751 3 0.143260 38 a 41 a 0.998824 0.99941180 1 2 3 13370.0 21418.0 31442.0 747.9 466.9 318.0 0.000412714 0.000544981 0.001297597 0.01016 0.00838 0.01359 -0.00443 0.02888 0.02012 -0.01382 0.04469 -0.00381 -0.09976 -0.07447 0.11475 SINGLET 1 0.060928 38 a 39 a 0.999769 -0.99988467 2 0.097600 38 a 40 a 0.999356 0.99967795 3 0.143267 38 a 41 a 0.998825 -0.99941223 1 2 3 13372.3 21420.8 31443.4 747.8 466.8 318.0 0.000410618 0.000543728 0.001297205 0.01011 0.00836 0.01358 -0.00438 -0.02889 0.02022 -0.01383 -0.04468 -0.00394 -0.09949 0.07433 0.11470 SINGLET 1 0.060937 38 a 39 a 0.999771 0.99988549 2 0.097611 38 a 40 a 0.999357 0.99967831 3 0.143272 38 a 41 a 0.998825 0.99941241 1 2 3 13374.2 21423.2 31444.6 747.7 466.8 318.0 0.000407774 0.000542920 0.001296867 0.01004 0.00834 0.01358 0.00432 0.02889 0.02031 0.01384 0.04466 -0.00403 0.09913 -0.07426 0.11467 SINGLET 1 0.060943 38 a 39 a 0.999772 -0.99988617 2 0.097618 38 a 40 a 0.999357 0.99967853 3 0.143276 38 a 41 a 0.998825 -0.99941235 1 2 3 13375.4 21424.6 31445.4 747.6 466.8 318.0 0.000405306 0.000542626 0.001296703 0.00998 0.00834 0.01358 0.00427 0.02888 -0.02039 0.01385 0.04464 0.00410 0.09882 -0.07424 -0.11464 SINGLET 1 0.060947 38 a 39 a 0.999773 0.99988660 2 0.097621 38 a 40 a 0.999357 0.99967857 3 0.143277 38 a 41 a 0.998825 0.99941210 1 2 3 13376.3 21425.3 31445.8 747.6 466.7 318.0 0.000403538 0.000542755 0.001296672 0.00993 0.00834 0.01358 -0.00423 -0.02886 0.02044 -0.01385 -0.04463 -0.00413 -0.09860 0.07426 0.11463 SINGLET 1 0.060947 38 a 39 a 0.999774 -0.99988689 2 0.097619 38 a 40 a 0.999357 0.99967863 3 0.143275 38 a 41 a 0.998824 -0.99941186 1 2 3 13376.3 21424.9 31445.3 747.6 466.7 318.0 0.000402853 0.000543017 0.001296794 0.00991 0.00834 0.01358 -0.00422 0.02883 -0.02051 -0.01386 0.04463 0.00418 -0.09851 -0.07430 -0.11462 SINGLET 1 0.060946 38 a 39 a 0.999774 -0.99988695 2 0.097616 38 a 40 a 0.999357 -0.99967864 3 0.143273 38 a 41 a 0.998823 0.99941156 1 2 3 13376.2 21424.2 31444.7 747.6 466.8 318.0 0.000402927 0.000543114 0.001297051 0.00992 0.00835 0.01358 0.00422 -0.02881 -0.02055 0.01386 -0.04464 0.00421 0.09852 0.07432 -0.11463 SINGLET 1 0.060945 38 a 39 a 0.999774 0.99988684 2 0.097612 38 a 40 a 0.999357 0.99967859 3 0.143270 38 a 41 a 0.998823 0.99941122 1 2 3 13376.0 21423.3 31444.1 747.6 466.8 318.0 0.000403774 0.000543424 0.001297380 0.00994 0.00835 0.01358 0.00424 0.02878 0.02060 0.01386 0.04465 -0.00424 0.09863 -0.07436 0.11463 SINGLET 1 0.060944 38 a 39 a 0.999773 -0.99988659 2 0.097607 38 a 40 a 0.999357 0.99967853 3 0.143266 38 a 41 a 0.998822 -0.99941092 1 2 3 13375.6 21422.4 31443.2 747.6 466.8 318.0 0.000405271 0.000543604 0.001297714 0.00997 0.00835 0.01359 0.00427 -0.02876 0.02063 0.01386 -0.04467 -0.00425 0.09882 0.07437 0.11465 SINGLET 1 0.060942 38 a 39 a 0.999772 0.99988622 2 0.097604 38 a 40 a 0.999357 -0.99967846 3 0.143262 38 a 41 a 0.998822 0.99941067 1 2 3 13375.2 21421.6 31442.3 747.7 466.8 318.0 0.000407355 0.000543777 0.001298008 0.01003 0.00836 0.01359 0.00432 -0.02874 -0.02065 0.01387 -0.04470 0.00426 0.09907 0.07439 -0.11466 SINGLET 1 0.060942 38 a 39 a 0.999772 0.99988575 2 0.097603 38 a 40 a 0.999357 0.99967842 3 0.143259 38 a 41 a 0.998821 0.99941047 1 2 3 13375.2 21421.3 31441.8 747.7 466.8 318.0 0.000409751 0.000543644 0.001298293 0.01009 0.00835 0.01359 0.00437 0.02872 -0.02068 0.01386 0.04472 0.00427 0.09937 -0.07436 -0.11466 SINGLET 1 0.060941 38 a 39 a 0.999770 0.99988524 2 0.097603 38 a 40 a 0.999357 0.99967832 3 0.143256 38 a 41 a 0.998821 -0.99941039 1 2 3 13375.0 21421.3 31441.1 747.7 466.8 318.1 0.000412451 0.000543876 0.001298340 0.01015 0.00836 0.01359 0.00443 0.02871 -0.02067 0.01387 0.04475 0.00426 0.09970 -0.07437 -0.11467 SINGLET 1 0.060941 38 a 39 a 0.999769 -0.99988468 2 0.097605 38 a 40 a 0.999357 -0.99967829 3 0.143254 38 a 41 a 0.998821 -0.99941045 1 2 3 13375.0 21421.7 31440.6 747.7 466.8 318.1 0.000415473 0.000543824 0.001298195 0.01023 0.00836 0.01359 0.00449 -0.02871 -0.02064 0.01388 -0.04479 0.00422 0.10007 0.07435 -0.11467 SINGLET 1 0.060945 38 a 39 a 0.999768 -0.99988424 2 0.097611 38 a 40 a 0.999357 -0.99967836 3 0.143256 38 a 41 a 0.998821 0.99941055 1 2 3 13375.9 21423.1 31441.0 747.6 466.8 318.1 0.000417805 0.000543206 0.001298081 0.01028 0.00835 0.01359 -0.00455 0.02871 0.02063 -0.01388 0.04480 -0.00421 -0.10035 -0.07427 0.11467 SINGLET 1 0.064196 38 a 39 a 0.996577 -0.99828689 2 0.098480 38 a 40 a 0.998923 -0.99946160 3 0.144491 38 a 41 a 0.998745 0.99937232 1 2 3 14089.5 21613.8 31712.1 709.7 462.7 315.3 0.008049608 0.000461053 0.001354971 0.18809 0.00702 0.01407 0.07237 -0.05711 0.02216 -0.00774 -0.01562 -0.00509 0.42754 0.05931 0.11640 SINGLET 1 0.061657 38 a 39 a 0.999950 0.99997508 2 0.097332 38 a 40 a 0.999472 -0.99973580 3 0.143649 38 a 41 a 0.998788 0.99939380 1 2 3 13532.1 21361.9 31527.3 739.0 468.1 317.2 0.000041929 0.000359244 0.001371645 0.00102 0.00554 0.01432 -0.01118 0.03975 0.02138 0.00862 0.03818 -0.00397 -0.02865 -0.04999 0.11769 SINGLET 1 0.061519 38 a 39 a 0.999974 0.99998694 2 0.097111 38 a 40 a 0.999508 -0.99975387 3 0.143390 38 a 41 a 0.998800 0.99939998 1 2 3 13501.9 21313.5 31470.5 740.6 469.2 317.8 0.000006783 0.000293784 0.001367703 0.00017 0.00454 0.01431 0.00276 -0.04031 -0.02114 -0.00612 -0.04060 0.00350 -0.01097 0.03556 -0.11768 SINGLET 1 0.061478 38 a 39 a 0.999978 -0.99998888 2 0.096859 38 a 40 a 0.999533 0.99976630 3 0.143207 38 a 41 a 0.998802 0.99940092 1 2 3 13493.0 21258.0 31430.2 741.1 470.4 318.2 0.000013135 0.000250397 0.001382072 0.00032 0.00388 0.01448 0.00184 -0.04416 -0.02086 0.00190 -0.04157 0.00276 0.01771 0.01414 -0.11846 SINGLET 1 0.061432 38 a 39 a 0.999982 -0.99999093 2 0.096790 38 a 40 a 0.999535 0.99976732 3 0.143150 38 a 41 a 0.998800 0.99939969 1 2 3 13482.8 21243.0 31417.7 741.7 470.7 318.3 0.000003188 0.000249047 0.001385694 0.00008 0.00386 0.01452 0.00193 -0.04616 -0.02028 -0.00003 -0.04126 0.00209 0.00861 0.00511 -0.11876 SINGLET 1 0.061410 38 a 39 a 0.999983 0.99999126 2 0.096794 38 a 40 a 0.999534 -0.99976720 3 0.143148 38 a 41 a 0.998799 -0.99939936 1 2 3 13477.9 21243.9 31417.3 742.0 470.7 318.3 0.000000445 0.000246432 0.001384113 0.00001 0.00382 0.01450 0.00140 -0.04643 -0.01972 -0.00060 -0.04068 0.00137 0.00293 0.00287 -0.11880 SINGLET 1 0.061397 38 a 39 a 0.999982 0.99999108 2 0.096821 38 a 40 a 0.999534 0.99976684 3 0.143165 38 a 41 a 0.998800 0.99939998 1 2 3 13475.2 21249.7 31421.0 742.1 470.6 318.3 0.000000232 0.000250117 0.001379682 0.00001 0.00387 0.01446 -0.00075 -0.04707 0.01842 0.00097 -0.04069 -0.00012 0.00204 0.00188 0.11881 SINGLET 1 0.061417 38 a 39 a 0.999982 0.99999114 2 0.096846 38 a 40 a 0.999534 -0.99976700 3 0.143190 38 a 41 a 0.998801 0.99940035 1 2 3 13479.5 21255.2 31426.6 741.9 470.5 318.2 0.000000176 0.000249994 0.001377521 0.00000 0.00387 0.01443 0.00042 0.04687 -0.01720 -0.00093 0.04079 -0.00115 -0.00181 -0.00339 -0.11888 SINGLET 1 0.061445 38 a 39 a 0.999983 -0.99999134 2 0.096846 38 a 40 a 0.999535 -0.99976727 3 0.143202 38 a 41 a 0.998800 -0.99940000 1 2 3 13485.7 21255.2 31429.3 741.5 470.5 318.2 0.000000125 0.000249514 0.001378475 0.00000 0.00386 0.01444 -0.00043 0.04640 -0.01641 0.00062 0.04099 -0.00196 -0.00157 -0.00558 -0.11902 SINGLET 1 0.061452 38 a 39 a 0.999983 0.99999136 2 0.096827 38 a 40 a 0.999535 -0.99976739 3 0.143196 38 a 41 a 0.998801 -0.99940052 1 2 3 13487.1 21251.0 31427.9 741.4 470.6 318.2 0.000000565 0.000249162 0.001383127 0.00001 0.00386 0.01449 -0.00051 -0.04614 0.01621 0.00041 -0.04107 0.00200 -0.00365 0.00665 0.11925 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 -381.4040 -381.1849 -271.4771 -271.3927 -270.9333 -270.8483 -270.8401 -270.6161 -270.6100 -270.5708 -270.5646 -22.9578 -22.1054 -21.3116 -19.0995 -19.0103 -17.6459 -16.6427 -15.3867 -14.7151 -13.9494 -12.5118 -12.0891 -11.4683 -11.2394 -10.9713 -10.5951 -10.5913 -9.9079 -9.6475 -9.2826 -9.2150 -9.1180 -8.5137 -8.3982 -7.9401 -7.0850 -6.5167 -4.3844 -2.7122 -1.7715 -0.4927 0.5171 0.6680 1.1170 1.6664 1.9482 2.1373 2.5705 2.5968 2.6292 2.9633 3.0828 3.6419 3.6862 3.8531 5.1850 5.8480 5.9963 6.1599 6.4587 6.8226 7.7814 7.8984 9.0193 9.4432 9.7696 10.4817 10.6657 10.8751 11.1568 11.1854 11.8698 12.2058 12.2335 13.0252 13.2185 13.8659 13.9516 14.1869 15.1164 15.2802 15.4116 15.4266 15.7873 16.1644 16.1916 16.4140 16.4181 16.5635 16.5776 16.6320 16.9998 17.0426 17.5241 17.7277 17.8619 18.2884 18.5472 19.5717 19.6854 21.0301 21.5891 22.3404 22.7874 23.0094 23.6457 23.7135 24.9748 25.4383 25.5858 27.3428 28.1445 29.0835 29.2765 29.7342 31.2535 31.5472 31.5651 31.5946 32.2207 32.8697 34.0984 34.4886 34.9663 37.5060 38.2210 39.1896 39.5574 40.0601 40.7912 41.3096 42.0950 42.7863 43.8894 43.9739 44.2333 44.5576 45.0539 45.4447 45.6138 45.7669 45.8370 46.4393 46.5368 47.1012 47.4259 47.8571 48.2429 48.6683 49.0591 49.6224 49.9987 50.6980 50.7663 50.9763 52.3065 52.9983 53.4355 53.6298 55.0087 55.5963 55.6303 56.9108 57.4214 58.1471 58.3947 58.9383 59.0701 59.3019 59.6773 60.1900 60.7319 60.9260 61.4828 63.5270 64.2128 64.5327 64.7005 66.8665 67.6715 68.5695 68.6064 69.4405 70.2486 70.8261 72.9417 73.2915 73.9152 74.3399 75.1813 75.3532 76.4793 76.6151 77.7732 78.5603 79.8696 80.3241 81.5529 82.6826 83.4229 86.1634 89.6178 94.9887 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C H H H H N C H H H C H H H 0.033793 0.062011 0.023251 0.025242 0.017270 0.029417 -0.111897 -0.096840 0.014760 0.007444 0.013730 0.008665 -0.360300 0.092868 0.044163 0.013129 0.016373 0.095208 0.015916 0.045469 0.010327 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C H H H H N C H H H C H H H -0.067781 0.049638 -0.028526 0.007871 -0.029253 0.008522 -0.072748 -0.027867 0.042523 0.044794 0.042622 0.044732 -0.140127 0.010163 0.030684 0.009556 0.012263 0.010569 0.011537 0.030949 0.009880 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C H H H H N C H H H C H H H 6.9662 5.9380 5.9767 5.9748 5.9827 5.9706 6.1119 6.0968 0.9852 0.9926 0.9863 0.9913 7.3603 5.9071 0.9558 0.9869 0.9836 5.9048 0.9841 0.9545 0.9897 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 0.0338 0.0620 0.0233 0.0252 0.0173 0.0294 -0.1119 -0.0968 0.0148 0.0074 0.0137 0.0087 -0.3603 0.0929 0.0442 0.0131 0.0164 0.0952 0.0159 0.0455 0.0103 3.1021 3.9704 3.8325 3.8318 3.8365 3.8275 3.9517 4.0551 0.9855 0.9918 0.9854 0.9920 3.1222 3.9416 0.9942 0.9797 0.9822 3.9391 0.9819 0.9955 0.9813 3.1021 3.9704 3.8325 3.8318 3.8365 3.8275 3.9517 4.0551 0.9855 0.9918 0.9854 0.9920 3.1222 3.9416 0.9942 0.9797 0.9822 3.9391 0.9819 0.9955 0.9813 -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 2.9188 1.3717 1.3738 0.1010 0.9731 1.3620 0.9763 1.3300 0.9696 1.3613 0.9775 1.3289 0.9687 1.1582 1.0228 1.0218 0.9669 0.9610 0.9609 0.9611 0.9679 0.9605 0 7 1 2 1 4 1 6 1 12 2 3 2 9 3 6 3 8 4 5 4 11 5 6 5 10 6 7 12 13 12 17 13 14 13 15 13 16 17 18 17 19 17 20 SINGLET 1 0.061445 38 a 39 a 0.999983 0.99999135 2 0.096804 38 a 40 a 0.999535 -0.99976746 3 0.143185 38 a 41 a 0.998800 -0.99939960 1 2 3 13485.7 21246.0 31425.4 741.5 470.7 318.2 0.000000798 0.000249289 0.001382547 0.00002 0.00386 0.01448 -0.00057 -0.04612 0.01619 0.00031 -0.04110 0.00192 -0.00437 0.00685 0.11924 -458.038341795543 2.43461 -1.54256 0.89205 0.15457 -0.10118 0.05339 17.12240 -10.87319 6.24921 6.31278 16.04582 298.15 1.00 146.19 -458.03834167 0.16338796 0.00832959 0.00141627 0.00141627 -457.86379158 0.01116213 0.16338796 0.17455009 -457.86379158 0.00094421 -457.86284737 -457.86284737 -0.04829089 -457.91113826 0.12720341