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 38 39 40 41 42 S S N N O O C C C C N N C N C C N C C H H H H H H H H H C C C C C C C H H H H H C H H 1 1 2 2 3 3 4 4 4 4 2 2 4 2 4 4 2 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 5 5 5 5 5 4 5 5 384.3508999999998 AuxInfo=1/0/N:34,30,33,29,32,35,41,31,7,8,18,10,16,9,19,13,15,4,3,12,14,11,17,6,5,2,1/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1/rA:43nS1S1NNO1O1CC3C3C3NNC3NC3C3NC3C3HHHHHHHHHC3C3C3C3C3C3C3HHHHHC3HH/rB:;;;;;;s7;s6s8;s4s8;s9;s10;s2s11s12;;s1s14;s3s14;s15;s7s16;s5s17s18;s14;s12;s3;s3;s4;s4;s17;s11;s7;;s29;s29;s31;s32;s30s33;s31;s29;s30;s34;s33;s32;s7s35;s35;s41;/rC:-3.8565,-4.0285,-3.056;5.6871,-.7921,-.1606;-1.3797,-.0429,-1.5584;1.7986,-3.3302,1.4717;-.9113,-4.1072,.8549;1.1165,.8505,-.6929;-.2058,-1.3292,.8662;1.258,-1.1866,.5209;1.7696,-.077,-.192;2.1496,-2.184,.8868;3.1537,-.0181,-.3439;3.4909,-2.017,.6635;4.0429,-.9392,.064;-2.462,-1.9873,-2.1128;-2.8052,-3.2891,-1.9958;-1.6045,-1.3226,-1.2737;-2.2221,-3.9286,-.9662;-1.0575,-1.9916,-.1925;-1.3532,-3.3644,-.0377;-2.8627,-1.4857,-2.8953;4.1294,-2.7515,.9416;-1.7613,.3499,-2.4061;-.5573,.4147,-1.1537;.8325,-3.6511,1.4025;2.5031,-4.0313,1.6454;-2.4376,-4.91,-.8443;3.5135,.7956,-.8266;-.2444,-2.0445,1.6962;-.0311,3.0032,3.3133;-.562,4.117,3.9465;-.8576,2.0267,2.751;-2.2426,2.203,2.8473;-2.7727,3.3146,3.4785;-1.9368,4.2793,4.031;-.2335,.88,2.0927;1.0457,2.8806,3.2491;.1021,4.8607,4.3743;-2.3569,5.1484,4.5253;-3.8495,3.4309,3.5425;-2.916,1.4635,2.4287;-.8607,-.102,1.4493;.8532,.8644,2.1441;-1.9457,-.1088,1.3874; 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 4695 RIJ-COSX (HFX calculated with COS-X)) on IntName 3m-f_methanol__TDDFT HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 773 ENuc 2698.1529812349 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 5.352e-07 Time for diagonalization 0.091 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.058 sec Total time needed 0.152 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 0 1 maxcore 10000 %cpcm SMD true SMDSolvent "methanol" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 384.3508999999998 AuxInfo=1/0/N:34,30,33,29,32,35,41,31,7,8,18,10,16,9,19,13,15,4,3,12,14,11,17,6,5,2,1/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1/rA:43nS1S1NNO1O1CC3C3C3NNC3NC3C3NC3C3HHHHHHHHHC3C3C3C3C3C3C3HHHHHC3HH/rB:;;;;;;s7;s6s8;s4s8;s9;s10;s2s11s12;;s1s14;s3s14;s15;s7s16;s5s17s18;s14;s12;s3;s3;s4;s4;s17;s11;s7;;s29;s29;s31;s32;s30s33;s31;s29;s30;s34;s33;s32;s7s35;s35;s41;/rC:-3.8565,-4.0285,-3.056;5.6871,-.7921,-.1606;-1.3797,-.0429,-1.5584;1.7986,-3.3302,1.4717;-.9113,-4.1072,.8549;1.1165,.8505,-.6929;-.2058,-1.3292,.8662;1.258,-1.1866,.5209;1.7696,-.077,-.192;2.1496,-2.184,.8868;3.1537,-.0181,-.3439;3.4909,-2.017,.6635;4.0429,-.9392,.064;-2.462,-1.9873,-2.1128;-2.8052,-3.2891,-1.9958;-1.6045,-1.3226,-1.2737;-2.2221,-3.9286,-.9662;-1.0575,-1.9916,-.1925;-1.3532,-3.3644,-.0377;-2.8627,-1.4857,-2.8953;4.1294,-2.7515,.9416;-1.7613,.3499,-2.4061;-.5573,.4147,-1.1537;.8325,-3.6511,1.4025;2.5031,-4.0313,1.6454;-2.4376,-4.91,-.8443;3.5135,.7956,-.8266;-.2444,-2.0445,1.6962;-.0311,3.0032,3.3133;-.562,4.117,3.9465;-.8576,2.0267,2.751;-2.2426,2.203,2.8473;-2.7727,3.3146,3.4785;-1.9368,4.2793,4.031;-.2335,.88,2.0927;1.0457,2.8806,3.2491;.1021,4.8607,4.3743;-2.3569,5.1484,4.5253;-3.8495,3.4309,3.5425;-2.916,1.4635,2.4287;-.8607,-.102,1.4493;.8532,.8644,2.1441;-1.9457,-.1088,1.3874; Epsilon 32.6130 Refrac 1.3288 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S N O C H 2.4900 1.8900 1.5200 1.8500 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 2323 GEPOL Volume 2828.2002 GEPOL Surface-area 1473.5390 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1931.54713628 2698.15298123 -4629.70011752 -8008.61768221 3378.91756469 -0.06966366 -3855.87880015 1924.33166387 2.00374960 103.999941621207 103.999941621207 207.999883242414 -149.744842087461 -7.253515775078 -156.998357862539 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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23.7720 23.9877 24.0083 24.0838 24.2093 24.3756 24.4111 24.5471 24.6121 24.6573 24.7476 24.8726 25.0399 25.0895 25.2121 25.3145 25.4733 25.5924 25.7010 25.8249 25.9733 26.0210 26.0409 26.3809 26.5653 26.5930 26.6418 26.7561 26.8401 27.0153 27.0752 27.3629 27.4365 27.4859 27.5664 27.7759 27.8699 28.0621 28.2163 28.3007 28.4317 28.7411 28.8525 28.9875 29.1548 29.2707 29.4550 29.4713 29.6496 29.7117 29.8560 29.9529 30.1031 30.1934 30.4730 30.6097 30.7293 30.8707 30.9776 30.9939 31.1326 31.2456 31.2897 31.4862 31.5304 31.9894 32.1404 32.3979 32.6249 32.6473 32.7844 33.0291 33.3842 33.7311 34.0465 34.0823 34.2289 34.2890 34.6712 34.7645 34.8766 35.0821 35.3430 35.4386 35.6000 35.6204 35.8075 35.9421 36.1256 36.3271 36.6571 36.7341 36.8562 36.8965 37.3622 37.5360 37.6177 37.7135 37.8788 38.1336 38.1592 38.3382 38.6138 38.6662 38.8767 39.0527 39.3549 39.3924 39.5314 39.6255 39.6872 39.9559 40.1823 40.3080 40.4140 40.6728 40.7897 40.9604 41.0486 41.0920 41.2900 41.5096 41.8300 42.0024 42.1491 42.3318 42.5781 42.6849 42.8326 42.9793 43.0922 43.3376 43.4728 43.6422 43.7333 43.7894 43.9377 44.1231 44.3703 44.4806 44.6442 44.7602 45.1227 45.2103 45.2913 45.5011 45.5800 45.8693 46.1426 46.2363 46.2452 46.3465 46.6752 46.9474 47.0792 47.1232 47.4561 47.5382 47.6119 47.7694 47.8562 47.9888 48.2379 48.3317 48.3904 48.4757 48.7961 48.9270 48.9614 49.0567 49.3826 49.5295 49.6536 49.8018 49.9158 50.1164 50.2099 50.5477 50.7803 50.8829 51.0903 51.2467 51.5691 51.7266 51.7601 51.8682 51.9382 52.2845 52.5930 52.7049 52.9299 52.9969 53.2845 53.5218 53.6816 53.9610 54.0652 54.2010 54.3167 54.5663 54.9532 55.0148 55.1189 55.3213 55.4179 55.5623 55.7301 55.9162 56.0812 56.2382 56.3466 56.5787 56.9608 57.0658 57.2521 57.3497 57.5975 57.6522 57.7008 57.8653 57.8870 58.0905 58.2822 58.4215 58.5782 58.7318 58.8229 58.9867 59.3155 59.4796 59.6536 59.7505 60.2431 60.4417 60.6425 60.7961 60.9478 61.1924 61.4595 61.5679 61.7477 62.1060 62.3001 62.5539 62.6445 62.9001 63.1675 63.2499 63.4229 63.6964 63.8483 64.1391 64.5146 64.5573 65.0779 65.3309 65.4891 65.7133 65.9127 66.1964 66.4881 66.5569 66.7658 66.9414 67.1640 67.4624 67.6352 67.8629 68.1927 68.7036 68.7780 69.0304 69.1039 69.3600 69.4091 69.5352 69.6093 69.7640 69.9024 70.1241 70.2229 70.3274 70.5170 70.8721 71.0892 71.4741 71.7852 72.3457 72.6575 72.8111 73.0123 73.4312 73.7895 73.9000 74.1716 74.4402 74.9187 75.0142 75.6690 75.8532 76.4590 76.8420 77.8732 78.4423 78.6848 78.8260 79.1541 79.2841 79.8914 80.5369 80.8645 81.1989 81.3713 83.0326 83.4483 83.9627 84.2815 84.5432 85.1989 85.6063 85.9052 86.4081 86.6831 87.9532 88.5604 89.3027 90.0108 90.9297 91.0210 92.3345 93.6201 94.7485 95.2514 95.8402 96.0246 96.4961 97.4362 97.7086 97.7571 98.6765 99.0527 99.4194 99.6476 100.3977 101.6550 104.1042 104.9139 105.9675 106.9241 109.0051 113.7488 117.0771 126.0407 129.5679 134.3074 -0.0000000 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 S S N N O O C C C C N N C N C C N C C H H H H H H H H H C C C C C C C H H H H H C H H -0.303325 -0.307327 -0.069310 -0.172718 -0.973461 -1.020920 0.414203 1.051680 0.466060 0.542085 -0.413267 -0.487997 0.428872 -0.369861 0.481922 -0.269998 -0.492804 1.304675 0.778395 -0.007976 0.023044 -0.034849 0.023960 -0.029515 -0.011437 0.022799 0.004438 -0.542934 0.655338 -0.112489 1.918385 1.110778 -0.123694 0.632077 1.166267 -0.925698 -0.646287 -0.620584 -0.725673 -0.889089 0.807088 -1.081484 -1.199365 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 S S N N O O C C C C N N C N C C N C C H H H H H H H H H C C C C C C C H H H H H C H H 0.473278 0.474624 0.369801 0.370060 0.064772 0.081816 -0.114553 -0.039017 -0.336639 -0.176129 0.155747 0.166331 -0.716181 0.166352 -0.714495 -0.183129 0.154306 -0.043488 -0.335930 0.054127 0.054788 0.032046 -0.099668 -0.088713 0.031767 0.046553 0.046129 0.037978 0.035498 -0.003502 -0.193386 0.044169 -0.002089 -0.006914 0.026021 0.020020 0.013778 0.011673 0.014182 0.013195 0.052202 0.017976 0.024639 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 S S N N O O C C C C N N C N C C N C C H H H H H H H H H C C C C C C C H H H H H C H H 16.3033 16.3073 7.0693 7.1727 8.9735 9.0209 5.5858 4.9483 5.5339 5.4579 7.4133 7.4880 5.5711 7.3699 5.5181 6.2700 7.4928 4.6953 5.2216 1.0080 0.9770 1.0348 0.9760 1.0295 1.0114 0.9772 0.9956 1.5429 5.3447 6.1125 4.0816 4.8892 6.1237 5.3679 4.8337 1.9257 1.6463 1.6206 1.7257 1.8891 5.1929 2.0815 2.1994 16.0000 16.0000 7.0000 7.0000 8.0000 8.0000 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 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 -0.3033 -0.3073 -0.0693 -0.1727 -0.9735 -1.0209 0.4142 1.0517 0.4661 0.5421 -0.4133 -0.4880 0.4289 -0.3699 0.4819 -0.2700 -0.4928 1.3047 0.7784 -0.0080 0.0230 -0.0348 0.0240 -0.0295 -0.0114 0.0228 0.0044 -0.5429 0.6553 -0.1125 1.9184 1.1108 -0.1237 0.6321 1.1663 -0.9257 -0.6463 -0.6206 -0.7257 -0.8891 0.8071 -1.0815 -1.1994 1.6888 1.6880 2.9832 2.9976 1.2800 1.3556 2.9227 2.1892 1.5233 -1.8847 2.7348 2.7754 3.1107 2.6630 2.9815 0.6246 2.8476 1.1956 -0.3940 0.8415 0.8326 0.8539 0.8640 0.9653 0.8324 0.8571 0.8681 0.6011 -0.5789 3.4093 0.6257 -0.6301 2.5874 2.8706 1.8353 -0.0270 0.4550 0.4447 0.4282 -0.1767 4.1167 -0.6157 -0.6817 1.6888 1.6880 2.9832 2.9976 1.2800 1.3556 2.9227 2.1892 1.5233 -1.8847 2.7348 2.7754 3.1107 2.6630 2.9815 0.6246 2.8476 1.1956 -0.3940 0.8415 0.8326 0.8539 0.8640 0.9653 0.8324 0.8571 0.8681 0.6011 -0.5789 3.4093 0.6257 -0.6301 2.5874 2.8706 1.8353 -0.0270 0.4550 0.4447 0.4282 -0.1767 4.1167 -0.6157 -0.6817 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 1.7028 0.1133 1.7449 0.2030 -0.1053 1.2249 -0.2766 1.0833 0.9701 0.1170 -0.1324 -0.2164 0.1041 0.9379 1.0011 1.1131 -0.1843 0.1216 0.1030 1.0675 0.1418 0.3209 1.1596 -0.1495 0.2868 -0.3079 0.1725 1.3617 -0.5789 -0.7523 0.1236 -0.4056 1.0495 -0.5038 0.5020 -0.5762 0.1763 -0.1821 0.2996 1.1000 -0.3286 0.9940 0.3566 -1.2270 0.4043 0.1464 0.1542 0.5305 0.1558 0.1629 -0.1038 -0.1232 0.1306 0.6892 0.1037 -0.1032 -0.1628 -0.3856 0.8535 -0.1029 -0.1801 0.2175 -0.1838 -0.1442 0.1994 0.4144 -0.1251 0.3014 -0.2720 0.3637 -0.2562 -0.2592 -0.2993 0.1099 0.9269 1.1494 1.0002 1.1691 -0.1389 -0.1253 0.9919 0.5559 0.2512 -0.1064 1.1274 -0.2010 0.8739 0.1483 -0.2271 -0.1436 -0.1641 -0.6847 -0.4447 0.2143 -0.2047 0.1637 0.1325 0.2780 0.5196 1.1410 -0.4630 -0.1120 -0.1464 0.1317 0.2896 -0.2486 0.3286 -0.3579 -0.1196 -0.1747 -0.1184 -0.1978 -0.1129 0.1377 0.4503 1.6865 0.4075 -1.1038 -0.4248 -1.6689 -0.7042 0.5459 -0.1803 0.8348 -0.1200 -2.0760 1.8897 0.8541 0.5200 0.2425 -0.1610 0.2858 2.2699 -1.8580 0.1855 1.6194 0.5198 0.6835 -1.4942 0.6007 -0.3824 1.3045 -0.5855 -1.6881 0.7870 -1.2677 0.1565 -0.2743 1.8817 0.7081 -0.1174 0.1723 -0.3704 0.8232 -0.1347 0.1203 -0.2200 -0.3503 3.3797 -2.8284 1.6522 0.2057 -0.1483 0.1104 2.0735 -2.9792 0.3302 0 14 0 15 1 12 2 6 2 7 2 15 2 17 2 21 2 22 2 34 2 40 3 7 3 8 3 9 3 23 3 24 4 6 4 9 4 17 4 18 4 23 5 6 5 8 5 10 5 15 5 17 5 22 6 7 6 8 6 9 6 10 6 15 6 17 6 18 6 22 6 27 6 30 6 31 6 34 6 40 6 41 6 42 7 8 7 9 7 11 7 12 7 15 7 17 7 18 7 20 7 22 7 23 7 24 7 27 7 28 7 34 7 41 8 9 8 10 8 11 8 12 8 17 8 22 8 26 8 40 8 41 9 10 9 11 9 12 9 17 9 20 9 24 9 27 9 34 10 12 10 26 11 12 11 20 12 20 12 26 13 14 13 15 13 17 13 18 13 19 14 15 14 16 14 17 14 18 14 19 14 25 15 17 15 18 15 34 15 40 15 41 15 42 16 17 16 18 16 25 17 18 17 21 17 22 17 25 17 27 17 34 17 40 17 42 18 23 18 25 21 22 22 40 23 24 23 27 27 40 28 29 28 30 28 31 28 33 28 34 28 35 28 36 28 39 28 40 28 41 29 30 29 33 29 34 29 35 29 37 29 38 29 40 30 31 30 32 30 33 30 34 30 35 30 39 30 40 30 41 30 42 31 32 31 33 31 34 31 38 31 39 31 40 31 41 32 33 32 34 32 36 32 37 32 38 32 39 33 35 33 38 34 35 34 39 34 40 34 41 34 42 35 40 35 41 39 40 40 41 40 42 41 42 SINGLET 1 0.151253 99 99 99 99 100 100 100 102 a a a a a a a a 104 105 106 107 104 105 106 104 a a a a a a a a 0.157984 0.078735 0.254344 0.018543 0.292222 0.094471 0.051573 0.020971 -0.39747234 0.28059735 0.50432512 -0.13617155 -0.54057564 0.30736086 0.22709584 0.14481371 2 0.151549 99 99 99 100 100 100 100 101 a a a a a a a a 104 105 106 104 105 106 107 104 a a a a a a a a 0.284116 0.047901 0.093230 0.164843 0.012250 0.335320 0.020853 0.010846 -0.53302540 0.21886360 -0.30533611 0.40600887 -0.11067793 0.57906785 -0.14440665 0.10414330 3 0.155766 98 103 a a 104 104 a a 0.010965 0.961317 0.10471276 0.98046760 4 0.162632 98 103 103 a a a 105 105 106 a a a 0.011006 0.943869 0.020352 -0.10491096 -0.97152906 0.14266174 5 0.165164 102 103 a a 104 107 a a 0.768674 0.152521 0.87674043 0.39053894 6 0.165880 102 103 103 103 a a a a 104 105 106 107 a a a a 0.149758 0.012130 0.228513 0.555041 -0.38698626 0.11013833 0.47803026 0.74501091 7 0.168920 102 102 103 103 103 a a a a a 104 105 105 106 107 a a a a a 0.011989 0.094469 0.011714 0.617287 0.228409 -0.10949369 0.30735785 -0.10823213 -0.78567613 0.47792205 8 0.172181 102 102 a a 106 107 a a 0.428070 0.530343 0.65427088 0.72824624 9 0.174078 97 101 102 102 102 102 103 a a a a a a a 105 104 105 106 107 109 106 a a a a a a a 0.012284 0.282447 0.475682 0.031536 0.036349 0.038052 0.057704 0.11083321 -0.53145743 0.68969700 0.17758389 -0.19065524 0.19506969 0.24021633 10 0.176019 101 102 102 102 102 102 a a a a a a 104 105 106 107 108 109 a a a a a a 0.033422 0.024209 0.486868 0.359042 0.016523 0.014214 0.18281723 -0.15559124 0.69775906 -0.59920112 -0.12854341 -0.11922091 11 0.178599 92 93 96 98 101 103 a a a a a a 104 106 107 108 107 108 a a a a a a 0.013837 0.016601 0.030015 0.011076 0.077755 0.793981 0.11763234 0.12884389 0.17324879 -0.10524429 -0.27884589 0.89105588 12 0.179028 97 97 101 101 101 102 102 102 a a a a a a a a 104 105 104 105 109 105 108 109 a a a a a a a a 0.068669 0.128744 0.300481 0.036034 0.019958 0.018418 0.015010 0.347768 -0.26204865 -0.35880874 -0.54816157 -0.18982650 -0.14127244 -0.13571154 0.12251669 -0.58971864 13 0.183378 98 99 100 100 101 101 102 103 a a a a a a a a 108 107 107 108 106 107 108 108 a a a a a a a a 0.019674 0.018427 0.011908 0.011932 0.251742 0.437949 0.130536 0.061368 0.14026435 -0.13574508 -0.10912170 -0.10923452 0.50173873 0.66177740 0.36129817 0.24772530 14 0.183779 96 101 101 102 a a a a 105 104 105 105 a a a a 0.024558 0.059211 0.850518 0.014568 0.15670981 -0.24333300 0.92223522 -0.12069608 15 0.184547 98 99 100 101 101 101 101 102 102 102 a a a a a a a a a a 107 107 108 104 106 107 108 105 107 108 a a a a a a a a a a 0.012928 0.063148 0.014306 0.011428 0.106981 0.056353 0.019006 0.010953 0.023737 0.618801 0.11369956 0.25129203 0.11960904 -0.10689982 0.32707921 0.23738731 0.13786070 -0.10465618 0.15406768 -0.78663928 16 0.186084 97 97 99 99 100 100 100 101 101 101 102 102 102 103 a a a a a a a a a a a a a a 104 105 107 108 104 105 107 104 105 106 104 105 109 106 a a a a a a a a a a a a a a 0.050576 0.081809 0.045568 0.013607 0.016008 0.013333 0.040617 0.188924 0.040958 0.024413 0.016134 0.247509 0.117044 0.013465 -0.22489138 -0.28602266 0.21346692 0.11664713 -0.12652106 -0.11546794 0.20153624 0.43465418 0.20238131 0.15624818 0.12701786 0.49750243 -0.34211742 0.11604093 17 0.186716 99 99 100 100 101 101 102 102 102 a a a a a a a a a 107 108 106 107 104 108 105 108 109 a a a a a a a a a 0.017489 0.170687 0.051402 0.606272 0.022280 0.015541 0.028303 0.018480 0.013391 0.13224685 0.41314225 0.22672065 0.77863442 -0.14926331 -0.12466417 -0.16823373 0.13594228 0.11571887 18 0.187214 99 99 100 101 101 102 102 103 a a a a a a 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