Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 4s3p2d 4s3p2d 4s3p2d 3s2p 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 S S C N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H 1 1 2 3 3 4 4 2 2 2 2 2 2 2 2 2 2 3 3 2 3 2 2 3 2 2 5 5 5 5 5 5 5 5 5 5 5 5 372.34019999999987 AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:38nS1S1CNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;s3;s3;s3;/rC:3.8454,-1.4865,-4.0896;-5.8378,-.0193,-1.0317;1.8155,.4809,5.5321;.1863,-3.532,-1.4834;-1.1664,1.3588,-.228;1.5802,.9046,-.4399;-2.2972,-3.255,.0587;-.1722,-1.3765,.3545;2.1307,-.6267,3.2916;1.6607,-1.0368,2.057;1.3005,.0333,4.199;.3394,-.81,1.6681;-.016,.2538,3.8152;-.4888,-.1625,2.5747;-1.5908,-.9995,-.0101;-2.5791,-2.0137,-.1195;-2.0174,.297,-.2953;-3.8614,-1.6909,-.4295;-3.2899,.599,-.6147;-4.173,-.4102,-.6551;1.8401,-2.4628,-2.6518;2.6384,-1.3971,-2.8242;.9513,-2.4055,-1.6464;2.562,-.2797,-2.0959;.8209,-1.3107,-.7917;1.6509,-.1987,-1.0903;.2061,-4.1645,-2.2677;-.7046,-3.4618,-.9923;-.1537,1.1968,-.2572;-1.5047,2.2027,-.6622;-.2542,-2.4444,.586;3.166,-.8209,3.5595;2.3335,-1.5429,1.3715;-.6918,.7611,4.4981;-1.5247,.0203,2.3119;2.2,-.362,6.115;1.03,.9626,6.118;2.6388,1.194,5.4239; 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 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4364 RIJ-COSX (HFX calculated with COS-X)) on IntName 3e-f-anion_methanol__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 202 Dim 714 ENuc 2543.4015484746 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 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 6.648e-07 Time for diagonalization 0.069 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.047 sec Total time needed 0.120 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end -4 1 maxcore 10000 %cpcm SMD true SMDSolvent "methanol" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 372.34019999999987 AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:38nS1S1CNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;s3;s3;s3;/rC:3.8454,-1.4865,-4.0896;-5.8378,-.0193,-1.0317;1.8155,.4809,5.5321;.1863,-3.532,-1.4834;-1.1664,1.3588,-.228;1.5802,.9046,-.4399;-2.2972,-3.255,.0587;-.1722,-1.3765,.3545;2.1307,-.6267,3.2916;1.6607,-1.0368,2.057;1.3005,.0333,4.199;.3394,-.81,1.6681;-.016,.2538,3.8152;-.4888,-.1625,2.5747;-1.5908,-.9995,-.0101;-2.5791,-2.0137,-.1195;-2.0174,.297,-.2953;-3.8614,-1.6909,-.4295;-3.2899,.599,-.6147;-4.173,-.4102,-.6551;1.8401,-2.4628,-2.6518;2.6384,-1.3971,-2.8242;.9513,-2.4055,-1.6464;2.562,-.2797,-2.0959;.8209,-1.3107,-.7917;1.6509,-.1987,-1.0903;.2061,-4.1645,-2.2677;-.7046,-3.4618,-.9923;-.1537,1.1968,-.2572;-1.5047,2.2027,-.6622;-.2542,-2.4444,.586;3.166,-.8209,3.5595;2.3335,-1.5429,1.3715;-.6918,.7611,4.4981;-1.5247,.0203,2.3119;2.2,-.362,6.115;1.03,.9626,6.118;2.6388,1.194,5.4239; Epsilon 32.6130 Refrac 1.3288 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S C N O H 2.4900 1.8500 1.8900 1.5200 1.2000 Solvent: METHANOL Soln 1.3288 Soln25 1.3265 Sola 0.4300 Solb 0.4700 Solg 31.7700 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2048 GEPOL Volume 2712.2016 GEPOL Surface-area 1399.6927 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1891.55064139 2543.40154847 -4434.95218987 -7745.53896902 3310.58677915 -0.89821323 -3775.85536787 1884.30472648 2.00384541 100.999957536796 100.999957536796 201.999915073592 -145.412110172404 -7.041823807877 -152.453933980281 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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11.2209 11.2807 11.3150 11.4818 11.5475 11.6153 11.7560 11.8327 11.8909 11.9349 12.0314 12.1035 12.3440 12.3594 12.4472 12.5549 12.5972 12.7403 12.8397 12.9134 12.9812 13.1161 13.1921 13.3106 13.3277 13.4301 13.5973 13.6402 13.8302 13.9702 14.0683 14.1505 14.2749 14.3590 14.5315 14.6303 14.6513 14.8200 14.9037 14.9591 15.1693 15.2421 15.3317 15.4371 15.4985 15.6960 15.7787 15.8114 15.9422 16.0254 16.1396 16.2718 16.2935 16.3893 16.5259 16.6504 16.7322 16.7809 16.9051 17.0613 17.1754 17.2351 17.2769 17.3832 17.4832 17.5303 17.5748 17.6632 17.7317 17.7844 17.7921 17.9016 17.9888 18.1159 18.2331 18.3240 18.4104 18.5775 18.6354 18.6851 18.7096 18.9274 18.9719 19.1175 19.1944 19.2263 19.3932 19.4526 19.5019 19.6572 19.7870 19.8810 19.9490 20.0545 20.2401 20.3630 20.4018 20.6278 20.7013 20.7627 20.9775 21.0401 21.0679 21.2171 21.3559 21.4647 21.5968 21.7249 21.8045 21.8493 21.9697 22.0592 22.1142 22.2714 22.4573 22.5021 22.5835 22.6799 22.7765 22.8529 22.9235 23.1075 23.1782 23.4052 23.4747 23.6706 23.7112 23.7474 23.8629 23.9972 24.0472 24.2320 24.2348 24.3319 24.4863 24.6805 24.7796 24.8932 24.9523 25.1332 25.1750 25.2309 25.3021 25.4107 25.6916 25.7545 25.8707 25.9228 26.0176 26.2426 26.3548 26.4129 26.6079 26.6658 26.8863 27.0513 27.1411 27.2279 27.2573 27.4238 27.6191 27.8726 28.0087 28.1322 28.2079 28.3089 28.4497 28.6523 28.7449 28.8170 28.9223 29.0084 29.1120 29.1917 29.3532 29.5410 29.7921 29.8856 30.0271 30.2283 30.3309 30.3983 30.4889 30.6966 30.7608 30.8671 31.0205 31.1283 31.1753 31.4083 31.4959 31.6062 31.7426 31.9471 32.0052 32.3060 32.3663 32.5756 32.6183 32.8616 33.0565 33.2403 33.5062 33.7107 33.9958 34.0894 34.3278 34.4593 34.8404 35.0449 35.1422 35.4437 35.5927 35.7703 35.8123 36.1541 36.4067 36.5624 36.7882 37.0982 37.2617 37.4662 37.5834 37.6484 37.9340 37.9914 38.2249 38.2775 38.7345 38.8718 39.0921 39.2178 39.3811 39.5371 39.7822 40.0790 40.3115 40.4353 40.5763 40.7472 40.9027 40.9703 41.1031 41.3846 41.4749 41.7801 41.8430 42.1518 42.4009 42.4726 42.6989 42.7640 42.9860 43.1314 43.2240 43.5176 43.7443 43.8105 44.0200 44.1293 44.2211 44.3780 44.5454 44.7542 44.8260 45.0184 45.1349 45.2370 45.5025 45.6436 45.7719 45.9260 46.0211 46.2016 46.2976 46.4218 46.6129 46.9113 46.9955 47.0674 47.5052 47.7075 47.9153 48.1029 48.1879 48.2995 48.3429 48.5705 48.6905 49.1247 49.1942 49.3280 49.4917 49.7955 49.9251 50.0618 50.2447 50.4353 50.6430 50.8434 50.9496 51.2680 51.5851 51.7097 51.7577 52.1342 52.2221 52.6081 52.6874 52.8241 53.0140 53.3691 53.4702 53.7375 53.8489 54.0309 54.1481 54.4411 54.5351 54.6421 54.8944 55.0017 55.1979 55.3020 55.5671 55.8903 56.0720 56.2116 56.3786 56.4666 56.7096 56.9589 57.1834 57.3096 57.5096 57.5674 57.8359 57.9156 58.2475 58.6605 58.7818 58.8809 59.1147 59.2811 59.3480 59.5440 59.8435 60.1952 60.3913 60.6636 60.8030 61.0312 61.2325 61.4821 61.9399 62.1377 62.2874 62.4134 62.4790 62.6134 62.9030 63.2233 63.3195 63.5886 63.8611 63.9055 64.3787 64.4174 64.6873 65.0672 65.4137 65.6456 65.9059 66.1854 66.3332 66.6357 66.8198 66.9438 67.1911 67.4717 67.7639 67.8917 68.2962 68.4919 68.6736 68.9082 69.1594 69.1755 69.5585 69.7986 70.0080 70.1966 70.3886 70.7438 70.8608 71.2929 71.4279 71.5637 71.7055 72.0587 72.2140 72.4405 72.7919 72.8947 73.2747 73.5558 74.2443 74.6376 74.8584 75.3034 75.4363 76.3016 76.4067 76.5806 77.1866 77.3985 77.8809 78.4283 78.5864 79.2016 79.3581 80.1355 80.6712 81.6871 81.9139 82.6484 82.9043 83.1760 83.7176 84.3173 84.7356 85.0901 85.9575 86.1905 87.0229 87.8740 88.7698 89.4008 90.1140 91.2796 91.6762 93.4406 93.7732 94.8512 96.0895 96.3081 96.8505 97.4401 98.6481 99.1842 100.0883 100.7690 101.2485 102.0140 102.7081 103.4476 105.5156 105.8810 106.9696 108.1014 109.9060 118.4751 121.9413 128.1738 139.1768 -4.0000000 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 S S C N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H -0.655821 -0.657846 0.731654 -0.225538 -0.162324 -1.221998 -1.155529 0.980464 -0.060472 1.197089 0.112829 1.208109 -0.544083 0.937384 0.151026 0.854061 0.315147 -0.826809 -0.764857 -0.025573 -0.726025 0.026620 0.172300 -0.840279 1.117672 1.004593 -0.029905 -0.134026 -0.077530 -0.062730 -0.456345 -0.908698 -1.072242 -0.914480 -1.050446 0.041519 -0.322415 0.045506 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 S S C N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H 0.052109 0.051382 0.161309 0.286759 0.291279 -0.067835 -0.094469 -0.117611 0.027195 0.032735 -0.252575 -0.153674 0.026066 0.035536 -0.106232 -0.516882 -0.358063 -0.065294 -0.034493 -0.932821 -0.035743 -0.931376 -0.348331 -0.060794 -0.097009 -0.511933 -0.023746 -0.132175 -0.148993 -0.023309 0.008941 0.018190 0.017629 0.013565 0.004459 -0.002477 -0.009313 -0.002009 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 S S C N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H 16.6558 16.6578 5.2683 7.2255 7.1623 9.2220 9.1555 5.0195 6.0605 4.8029 5.8872 4.7919 6.5441 5.0626 5.8490 5.1459 5.6849 7.8268 7.7649 6.0256 7.7260 5.9734 5.8277 7.8403 4.8823 4.9954 1.0299 1.1340 1.0775 1.0627 1.4563 1.9087 2.0722 1.9145 2.0504 0.9585 1.3224 0.9545 16.0000 16.0000 6.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6558 -0.6578 0.7317 -0.2255 -0.1623 -1.2220 -1.1555 0.9805 -0.0605 1.1971 0.1128 1.2081 -0.5441 0.9374 0.1510 0.8541 0.3151 -0.8268 -0.7649 -0.0256 -0.7260 0.0266 0.1723 -0.8403 1.1177 1.0046 -0.0299 -0.1340 -0.0775 -0.0627 -0.4563 -0.9087 -1.0722 -0.9145 -1.0504 0.0415 -0.3224 0.0455 1.3504 1.3429 3.1249 2.9676 2.9314 1.2214 1.0991 1.4423 1.6317 -2.2930 5.6353 4.8828 3.7748 -0.9984 3.6954 -0.3994 0.7736 2.0033 1.9274 3.1133 2.0818 3.0667 -0.4737 1.7944 1.6261 0.1233 0.8611 1.0878 0.9559 0.8853 0.6312 0.1960 -0.3386 0.0066 -0.5026 0.7948 0.7161 0.7860 1.3504 1.3429 3.1249 2.9676 2.9314 1.2214 1.0991 1.4423 1.6317 -2.2930 5.6353 4.8828 3.7748 -0.9984 3.6954 -0.3994 0.7736 2.0033 1.9274 3.1133 2.0818 3.0667 -0.4737 1.7944 1.6261 0.1233 0.8611 1.0878 0.9559 0.8853 0.6312 0.1960 -0.3386 0.0066 -0.5026 0.7948 0.7161 0.7860 -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 1.2367 0.1134 1.2155 -1.1180 -0.1360 2.0244 0.3982 0.8681 0.2323 0.8303 0.1316 0.1298 1.0268 -0.3737 1.0232 1.0829 -0.1051 0.3367 -0.1448 -0.2806 0.9208 1.0102 1.0725 0.2720 -0.1872 -0.1392 0.1915 0.7276 0.1724 -0.1517 0.2288 0.7026 0.1476 0.4273 -1.3385 -0.1021 1.8526 0.1520 -0.7221 0.9587 -0.1983 -0.4416 -0.7170 1.7109 -0.3185 0.6181 -0.3536 -0.1531 -0.7918 3.0556 0.7082 -1.3604 -0.7999 0.1761 0.1348 -0.1485 -0.5884 1.1240 0.1896 -1.2165 0.8309 0.2016 -1.3321 -0.2218 0.1353 -0.1176 0.2697 -2.6241 -0.2037 1.3824 2.0562 -0.5976 -0.1091 0.5876 -0.3639 0.6929 -0.3586 0.1497 0.5286 0.1870 -1.7128 0.6165 -0.1106 -0.1212 0.4063 -0.1240 1.6317 1.7892 2.8619 0.2355 0.1432 0.1734 -1.0445 1.2907 0.1736 0.1995 -0.1829 0.2972 -2.8748 0.1408 -0.4597 0.2621 0.9279 0.6003 0.4819 0.1758 0.1119 -0.2372 0.4580 0.2904 -0.1243 -0.1341 -0.3911 -0.1537 0.1203 -0.1316 0.1839 -0.1066 0.1421 1.1461 1.2062 1.2147 0.3101 0.1422 0.4396 -0.4844 1.1871 0.2334 -0.1774 -0.1274 -0.9287 -0.1815 -0.1808 1.0172 -0.4652 -0.2400 -0.2923 -0.1554 0.2632 -0.1856 -0.1426 0.2241 0.1579 -0.1139 -0.1067 0 21 1 16 1 19 2 8 2 9 2 10 2 13 2 35 2 36 2 37 3 7 3 14 3 22 3 24 3 26 3 27 4 5 4 7 4 13 4 14 4 16 4 28 4 29 5 7 5 11 5 14 5 16 5 25 5 28 6 7 6 14 6 15 6 27 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 15 7 16 7 22 7 24 7 25 7 28 7 30 7 32 7 34 8 9 8 10 8 11 8 12 8 13 8 15 8 22 8 31 8 32 8 34 9 10 9 11 9 12 9 13 9 15 9 16 9 24 9 25 9 32 9 34 10 11 10 12 10 13 10 16 10 31 10 32 10 33 10 34 10 35 10 36 10 37 11 12 11 13 11 16 11 28 11 30 11 31 11 32 11 34 12 13 12 15 12 31 12 32 12 33 12 34 12 36 13 14 13 15 13 33 13 34 13 36 14 15 14 16 14 17 14 18 14 22 14 25 14 27 14 28 14 30 14 34 15 16 15 17 15 19 16 17 16 18 16 19 16 22 16 28 17 18 17 19 18 19 20 21 20 22 20 23 20 24 21 22 21 23 21 24 21 25 22 23 22 24 22 30 22 32 23 24 23 25 24 25 24 27 24 28 24 30 24 32 25 28 25 32 27 30 28 29 35 37 SINGLET 1 0.144183 99 100 100 100 100 a a a a a 105 101 102 103 104 a a a a a 0.057434 0.021331 0.749274 0.014292 0.118094 0.23965445 0.14605104 0.86560600 -0.11954953 0.34364760 2 0.144587 96 100 100 a a a 101 101 102 a a a 0.020773 0.942973 0.018534 0.14412870 -0.97106785 0.13613951 3 0.147446 96 100 100 100 a a a a 103 102 103 104 a a a a 0.015100 0.053819 0.866789 0.024742 0.12288174 -0.23198982 -0.93101529 0.15729653 4 0.150457 97 97 99 99 99 100 100 a a a a a a a 102 104 102 103 104 105 108 a a a a a a a 0.032376 0.012397 0.212575 0.039331 0.078836 0.527500 0.012889 -0.17993466 -0.11134327 -0.46105872 0.19832099 -0.28077681 -0.72629166 -0.11353130 5 0.153674 97 98 98 98 98 98 98 a a a a a a a 102 102 103 104 105 108 109 a a a a a a a 0.010078 0.337079 0.078231 0.113799 0.327070 0.036301 0.043317 0.10038833 -0.58058508 0.27969823 -0.33734164 0.57190034 0.19052820 -0.20812810 6 0.154020 97 97 97 97 97 97 97 97 97 98 99 99 99 a a a a a a a a a a a a a 101 102 103 104 105 107 108 109 110 102 102 104 105 a a a a a a a a a a a a a 0.014385 0.287411 0.033774 0.149606 0.221683 0.038201 0.014225 0.019716 0.017105 0.016134 0.050792 0.024309 0.039160 -0.11993662 -0.53610695 0.18377741 -0.38678988 -0.47083247 -0.19544982 -0.11926904 -0.14041243 -0.13078580 -0.12701917 0.22537103 0.15591419 0.19788865 7 0.157186 97 97 97 97 97 97 97 98 99 99 99 99 a a a a a a a a a a a a 101 102 103 106 108 111 112 106 103 106 111 112 a a a a a a a a a a a a 0.019688 0.019805 0.133730 0.359503 0.010469 0.140122 0.073768 0.024983 0.036329 0.067303 0.022978 0.012849 0.14031407 -0.14072863 -0.36569114 -0.59958605 -0.10231808 -0.37432844 0.27160178 -0.15806110 0.19060113 0.25942852 0.15158608 -0.11335349 8 0.158039 97 98 98 98 98 98 98 98 98 98 100 100 a a a a a a a a a a a a 106 101 102 103 106 107 108 110 111 112 106 107 a a a a a a a a a a a a 0.021748 0.018613 0.010580 0.015722 0.399981 0.115774 0.042123 0.043776 0.111091 0.095844 0.044834 0.014533 -0.14747100 -0.13642764 0.10285720 0.12538832 0.63244076 -0.34025529 -0.20523802 0.20922628 -0.33330386 0.30958672 0.21173963 -0.12055441 9 0.159255 94 97 99 99 100 100 a a a a a a 101 101 101 102 104 106 a a a a a a 0.015086 0.088870 0.802802 0.010244 0.022471 0.025100 -0.12282576 0.29811143 0.89599205 -0.10121338 -0.14990435 -0.15842849 10 0.159488 96 99 99 99 99 100 100 100 100 100 a a a a a a a a a a 102 101 103 105 108 102 103 104 106 109 a a a a a a a a a a 0.010531 0.051367 0.038379 0.031454 0.028255 0.100097 0.037406 0.389027 0.161639 0.068743 0.10262015 0.22664369 0.19590458 0.17735193 0.16809289 -0.31638165 0.19340611 0.62372046 0.40204363 0.26218971 11 0.159870 98 99 99 99 99 100 100 100 100 100 100 a a a a a a a a a a a 106 103 105 111 112 102 103 104 106 107 109 a a a a a a a a a a a 0.027912 0.034064 0.036466 0.021597 0.016764 0.032547 0.025804 0.125601 0.480028 0.087240 0.021079 -0.16706923 0.18456513 -0.19096109 0.14696083 -0.12947714 0.18040896 -0.16063710 -0.35440206 0.69284086 -0.29536358 -0.14518532 12 0.161814 97 97 99 99 100 100 100 a a a a a a a 102 103 102 103 105 106 107 a a a a a a a 0.040106 0.061687 0.285348 0.426543 0.032317 0.055658 0.015284 -0.20026394 -0.24836862 -0.53417979 -0.65310227 0.17976994 0.23591970 -0.12362820 13 0.164552 96 96 97 97 97 98 99 99 100 100 100 100 100 100 a a a a a a a a a a a a a a 102 104 101 103 105 101 101 105 104 105 106 107 109 110 a a a a a a a a a a a a a a 0.011739 0.012234 0.086400 0.017305 0.024624 0.066711 0.015472 0.103920 0.137863 0.010225 0.041255 0.291124 0.028190 0.063970 0.10834766 0.11060943 -0.29393833 -0.13154911 0.15691960 -0.25828514 0.12438621 0.32236595 -0.37129960 -0.10112074 0.20311233 0.53955919 0.16789953 0.25292210 14 0.164650 97 97 98 99 99 99 100 100 100 a a a a a a a a a 101 103 101 101 103 105 104 107 110 a a a a a a a a a 0.482601 0.012496 0.228495 0.051962 0.012665 0.034167 0.030457 0.052925 0.017952 -0.69469484 -0.11178438 -0.47801193 0.22795255 0.11253696 -0.18484186 0.17451936 -0.23005510 -0.13398587 15 0.165065 97 98 98 99 a a a a 101 101 106 101 a a a a 0.274066 0.664254 0.011545 0.017832 0.52351266 -0.81501756 -0.10744811 -0.13353621 16 0.165441 97 97 99 99 99 99 100 100 a a a a a a a a 102 103 102 103 104 109 105 107 a a a a a a a a 0.047111 0.034117 0.251918 0.246026 0.010661 0.012487 0.294880 0.011617 0.21705105 -0.18470660 0.50191463 -0.49601054 0.10325134 -0.11174459 -0.54302872 -0.10778376 17 0.166980 96 97 99 99 100 100 100 100 100 100 100 100 a a a a a a a a a a a a 102 105 105 109 104 105 106 107 108 109 110 111 a a a a a a a a a a a a 0.010012 0.017534 0.101616 0.010647 0.030935 0.012070 0.052169 0.342737 0.022259 0.075537 0.154328 0.035902 -0.10005973 -0.13241464 -0.31877301 0.10318377 0.17588375 -0.10986264 0.22840504 0.58543727 0.14919574 -0.27483961 -0.39284636 0.18947744 18 0.167416 98 98 98 98 a a a a 102 103 105 106 a a a a 0.325118 0.556502 0.012848 0.016549 -0.57019086 -0.74599085 -0.11335096 0.12864417 19 0.168786 97 97 98 99 99 99 99 100 100 100 100 100 100 100 a a a a a a a a a a a a a a 102 103 103 102 104 106 109 105 108 110 111 112 113 115 a a a a a a a a a a a a a a 0.033112 0.017400 0.025213 0.040006 0.102619 0.064101 0.059087 0.033134 0.288142 0.033257 0.054371 0.094820 0.013476 0.032015 0.18196715 0.13190866 0.15878584 -0.20001452 0.32034274 0.25318262 0.24307717 -0.18202854 0.53678835 0.18236415 -0.23317595 -0.30792785 0.11608693 0.17892865 20 0.169113 97 97 97 97 97 97 97 97 99 99 100 100 100 100 a a a a a a a a a a a a a a 102 103 104 105 106 109 110 111 102 103 107 108 110 112 a a a a a a a a a a a a a a 0.269854 0.291794 0.011914 0.025812 0.131825 0.012998 0.017638 0.017499 0.023161 0.017859 0.013068 0.047742 0.010013 0.010533 0.51947448 0.54017947 -0.10915018 -0.16066262 -0.36307762 -0.11400701 -0.13280716 -0.13228245 -0.15218589 -0.13363868 0.11431460 -0.21850039 -0.10006635 0.10262893 21 0.170612 97 98 98 98 98 98 98 98 98 98 99 100 a a a a a a a a a a a a 105 102 103 104 105 108 109 111 113 116 106 111 a a a a a a a a a a a a 0.011082 0.230287 0.221558 0.028300 0.111858 0.072856 0.133804 0.012521 0.010705 0.019457 0.016073 0.034485 -0.10527270 0.47988200 -0.47069906 -0.16822595 0.33445169 0.26991892 -0.36579277 -0.11189762 0.10346278 0.13948934 0.12677945 0.18570077 22 0.170833 97 97 97 97 97 97 97 97 97 97 97 99 99 99 100 100 100 100 a a a a a a a a a a a a a a a a a a 102 103 104 105 106 107 108 109 110 112 114 103 106 107 107 108 111 112 a a a a a a a a a a a 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