Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 5s2p 18s5p2d 18s5p2d 18s5p2d 5s4p2d 3s2p 4s3p2d 4s3p2d 4s3p2d 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 H 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 O C H H H 1 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 3 3 5 3 5 5 3 5 5 2 2 2 2 2 2 2 2 2 2 2 2 4 5 2 2 2 388.33959999999985 AuxInfo=1/0/N:40,9,11,10,13,12,14,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,39,2,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,26.1,27.1/rA:43nS1S1HNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHOCHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s21;s19;s4;s4;s5;s5;s24;s18;s8;s9;s10;s13;s14;s39;s40;s40;s40;/rC:-4.1392,-4.3204,-1.8389;5.5361,-1.6051,-1.9515;-1.0934,3.9941,2.2948;-1.0097,-.5365,-2.022;1.9101,-3.2719,.9206;-1.0013,-3.358,1.7959;1.366,.8813,-1.3249;.1745,-.9988,.6743;-1.776,2.2474,1.2488;-1.4398,.9668,.8246;-.8521,2.992,1.9582;-.1964,.4143,1.0831;.3935,2.4553,2.259;.7162,1.1721,1.8362;1.4792,-1.1297,-.082;1.9663,-.1473,-.9658;2.2561,-2.2545,.134;3.2405,-.3549,-1.4909;3.4791,-2.3655,-.4726;4.0233,-1.4266,-1.278;-2.4051,-2.326,-1.7638;-2.9428,-3.3977,-1.1399;-1.4205,-1.5266,-1.2401;-2.4273,-3.6541,.0759;-.9324,-1.7902,.0287;-1.4156,-2.9335,.7039;-2.7638,-2.1181,-2.6873;4.0362,-3.1931,-.3038;-1.4034,-.4209,-2.9423;-.2686,.0992,-1.7291;.9896,-3.3228,1.3418;2.5208,-4.068,1.0176;-2.7799,-4.4629,.5711;3.5917,.3618,-2.1123;.3481,-1.5014,1.6316;-2.7559,2.6516,1.0239;-2.1743,.3848,.2815;1.1032,3.0372,2.8314;1.8961,.5727,2.1291;2.8502,1.3057,2.8749;3.7119,.6495,2.9861;3.1524,2.214,2.3462;2.465,1.5689,3.8641; 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 4694 RIJ-COSX (HFX calculated with COS-X)) on IntName 3f-f_water__TDDFT HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 773 ENuc 2897.8306745524 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 3.470e-07 Time for diagonalization 0.083 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.077 sec Total time needed 0.164 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 "water" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 388.33959999999985 AuxInfo=1/0/N:40,9,11,10,13,12,14,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,39,2,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,26.1,27.1/rA:43nS1S1HNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHOCHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s21;s19;s4;s4;s5;s5;s24;s18;s8;s9;s10;s13;s14;s39;s40;s40;s40;/rC:-4.1392,-4.3204,-1.8389;5.5361,-1.6051,-1.9515;-1.0934,3.9941,2.2948;-1.0097,-.5365,-2.022;1.9101,-3.2719,.9206;-1.0013,-3.358,1.7959;1.366,.8813,-1.3249;.1745,-.9988,.6743;-1.776,2.2474,1.2488;-1.4398,.9668,.8246;-.8521,2.992,1.9582;-.1964,.4143,1.0831;.3935,2.4553,2.259;.7162,1.1721,1.8362;1.4792,-1.1297,-.082;1.9663,-.1473,-.9658;2.2561,-2.2545,.134;3.2405,-.3549,-1.4909;3.4791,-2.3655,-.4726;4.0233,-1.4266,-1.278;-2.4051,-2.326,-1.7638;-2.9428,-3.3977,-1.1399;-1.4205,-1.5266,-1.2401;-2.4273,-3.6541,.0759;-.9324,-1.7902,.0287;-1.4156,-2.9335,.7039;-2.7638,-2.1181,-2.6873;4.0362,-3.1931,-.3038;-1.4034,-.4209,-2.9423;-.2686,.0992,-1.7291;.9896,-3.3228,1.3418;2.5208,-4.068,1.0176;-2.7799,-4.4629,.5711;3.5917,.3618,-2.1123;.3481,-1.5014,1.6316;-2.7559,2.6516,1.0239;-2.1743,.3848,.2815;1.1032,3.0372,2.8314;1.8961,.5727,2.1291;2.8502,1.3057,2.8749;3.7119,.6495,2.9861;3.1524,2.214,2.3462;2.465,1.5689,3.8641; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S H N O C 2.4900 1.2000 1.8900 1.5200 1.8500 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2256 GEPOL Volume 2785.9524 GEPOL Surface-area 1435.8700 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1968.63330575 2897.83067455 -4866.46398030 -8461.02038185 3594.55640155 -0.07751798 -3929.88141451 1961.24810876 2.00376556 104.999924274297 104.999924274297 209.999848548594 -152.062655716278 -7.343227781324 -159.405883497601 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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24.4102 24.4477 24.6832 24.7454 24.8036 24.8941 24.9844 25.1061 25.1314 25.3367 25.4674 25.5014 25.6305 25.7358 25.8003 26.0806 26.2206 26.2339 26.2913 26.4200 26.4968 26.5744 26.7501 26.8609 26.9374 27.1238 27.1570 27.2563 27.5463 27.7764 27.8704 27.9075 28.0468 28.1960 28.4802 28.5428 28.9251 29.0712 29.1097 29.2333 29.4941 29.6243 29.6756 29.8720 29.9562 30.1086 30.2604 30.3100 30.4213 30.5026 30.6853 30.7555 30.8189 31.0686 31.2124 31.4075 31.6152 31.6810 31.8628 32.0251 32.1727 32.2560 32.5069 32.7802 32.8665 33.3025 33.3645 33.5263 33.6071 33.7606 34.2413 34.2996 34.4853 34.5656 34.8429 34.9879 35.2310 35.3000 35.3810 35.5898 35.7149 36.0612 36.1177 36.2590 36.4039 36.8497 37.1298 37.1996 37.2973 37.3663 37.5287 37.6845 37.8627 38.0042 38.1772 38.3349 38.5274 38.8307 38.8433 38.9290 39.1838 39.3055 39.5657 39.6775 39.7676 39.9143 40.1120 40.3072 40.5614 40.6610 40.8328 41.1466 41.3195 41.5646 41.7032 41.8332 41.9665 42.1594 42.1941 42.4382 42.5365 42.6739 42.7436 43.1081 43.2387 43.4431 43.5808 43.6016 43.8374 43.9595 44.1621 44.2398 44.4465 44.6013 44.7171 44.9277 45.0078 45.2621 45.3653 45.4962 45.5520 45.9532 46.2233 46.3105 46.4434 46.6650 46.8085 46.8831 47.0910 47.1731 47.4093 47.5338 47.6961 47.9065 48.1555 48.3100 48.3638 48.4551 48.6202 48.8982 49.0262 49.1228 49.5131 49.6433 49.7381 49.9130 50.0251 50.3302 50.4209 50.5260 50.6160 50.7538 50.9678 51.2183 51.3074 51.4829 51.7518 51.9351 51.9750 52.2076 52.3279 52.5415 52.9040 53.0630 53.2496 53.5030 53.6520 53.8887 54.0393 54.1092 54.3370 54.4217 54.5691 54.6539 54.9734 55.2187 55.3747 55.4949 55.6901 55.7656 55.9679 56.1210 56.2490 56.3059 56.4090 56.4592 56.7614 56.9181 57.1120 57.3065 57.3990 57.4721 57.6650 58.1277 58.2281 58.3612 58.5996 58.8696 58.9214 59.2032 59.3306 59.3625 59.7124 59.7635 59.9634 60.1398 60.3740 60.5321 60.9176 61.0943 61.3445 61.5053 61.8945 62.0465 62.1559 62.3815 62.6038 62.9080 63.1308 63.1952 63.4567 63.7092 63.7835 63.9485 64.1292 64.5538 64.5971 65.0435 65.2914 65.6146 65.6724 66.0360 66.2833 66.4577 66.6875 66.8394 67.0129 67.5100 67.5811 67.6945 67.8871 68.1059 68.2375 68.6464 68.8300 68.9667 69.1287 69.3784 69.5848 69.7358 69.9300 70.0850 70.1729 70.3755 70.4967 70.5741 70.6166 70.6643 71.2944 71.6518 71.9017 72.1407 72.4951 72.6171 72.8186 73.2151 73.4843 73.5685 73.6962 73.9925 74.3511 74.9124 75.2894 75.7465 76.0078 76.2849 76.5508 77.5068 77.6042 78.3490 78.8064 78.9443 79.3085 79.7397 80.1101 80.6357 80.8981 81.1375 81.7937 82.6267 83.4636 83.6404 84.4581 85.3247 85.6037 86.7834 87.1853 87.7292 88.3380 89.3550 89.7410 89.8946 91.1483 91.3713 92.0540 94.6604 94.9472 95.6857 96.0625 96.2440 96.6381 96.8683 97.7715 98.1585 98.4704 99.7636 100.0760 100.4775 100.6030 101.3328 101.6593 102.7874 103.0016 103.7222 104.4698 105.2454 105.6645 107.2856 107.7315 109.9547 112.3810 128.4871 130.5787 135.3056 148.0780 -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 H 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 O C H H H -0.318961 -0.328257 -0.668524 -0.125051 -0.224002 -0.956218 -1.082386 0.588596 -0.241668 1.478959 -0.075715 1.749125 1.141941 0.131274 0.964494 1.018183 0.392167 -0.500622 -0.487099 0.403479 -0.304584 0.472881 -0.365723 -0.507893 1.102496 0.866674 -0.009937 0.012691 -0.092260 0.097258 0.004494 -0.046293 0.018534 0.005333 -0.630720 -0.797894 -1.063166 -1.122814 -1.006979 1.147691 -0.419062 -0.088221 -0.132220 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 H 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 O C H H H 0.476158 0.473000 0.014729 0.381223 0.380247 0.049845 0.070835 -0.088030 -0.004946 0.039675 -0.006186 -0.108437 0.039324 -0.198659 -0.055211 -0.344599 -0.173511 0.158373 0.169360 -0.716679 0.170020 -0.715167 -0.186751 0.156254 -0.053708 -0.347356 0.054937 0.055363 0.037809 -0.084153 -0.063482 0.037134 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-0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.6964 0.1273 1.7685 -0.2081 0.6111 0.2288 -0.1135 0.2585 1.1898 -0.4106 1.2007 0.8678 0.1417 -0.4607 1.0428 0.2027 0.9234 1.1780 0.1618 1.0021 0.1183 0.1600 0.1668 -0.2237 0.1503 0.9928 0.2301 -0.1047 0.1568 0.9779 -2.1701 0.1347 2.9353 0.7276 -2.1542 1.7585 -0.4960 -0.9931 0.1585 -0.7857 1.4690 0.5898 -1.1130 -0.5965 0.1707 0.7943 2.0550 -1.0630 0.2543 -1.0857 -0.2490 -0.3033 0.2403 -0.6474 1.1549 -0.1240 -1.1124 0.2062 0.1004 -0.1324 -0.3579 -0.1086 0.2078 0.1322 1.0789 -0.3874 0.1337 0.4822 -2.4660 0.1053 -0.1883 0.5158 1.5321 -0.2143 0.3913 -0.1380 1.1797 0.2966 -1.1408 2.2133 -0.2052 0.1431 -0.4633 0.3746 -0.1318 0.5618 0.3846 1.9171 -0.4312 0.2175 -0.3783 0.1272 0.2006 -0.1600 0.1387 -2.5149 0.1568 -0.1712 0.1559 0.1683 0.4314 -0.2136 0.2228 -0.3173 -0.3429 -0.1079 -0.8303 1.2426 -0.1017 0.2198 -1.5707 0.3961 0.3358 -0.1763 0.2158 0.2316 -0.1913 0.1429 0.1197 0.5306 0.2582 -0.1121 0.1381 -0.1568 0.9671 -0.2198 0.3112 -0.3210 -0.1721 -0.1231 -0.2940 0.2353 -0.4406 0.2373 0.4430 -0.1606 -0.3403 -0.2999 0.1242 0.9015 1.1628 0.9988 1.1895 -0.1329 -0.1182 0.9748 0.6855 -0.1041 1.1189 0.8719 0.1528 -0.2530 -0.1425 -0.1390 0.1278 -0.9327 0.1024 0.1614 0.3925 0.3884 1.1387 -0.7300 -0.2274 0.2065 0.2683 0.6054 -0.1040 -0.2256 -0.1687 -0.1578 -0.1400 0.1287 0.9477 0.7873 0.8264 0.8135 -0.1261 -0.1321 -0.1072 0 21 0 22 1 19 2 10 2 12 2 13 3 6 3 7 3 22 3 24 3 28 3 29 4 7 4 14 4 16 4 24 4 30 4 31 5 14 5 25 5 30 6 7 6 9 6 11 6 13 6 15 6 22 6 24 6 29 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 15 7 16 7 17 7 22 7 24 7 29 7 34 7 36 7 37 8 9 8 10 8 11 8 12 8 13 8 22 8 24 8 25 8 35 8 36 8 37 9 10 9 11 9 12 9 13 9 14 9 15 9 16 9 22 9 24 9 25 9 34 9 35 9 36 9 37 9 38 10 11 10 12 10 24 10 35 10 36 10 37 10 39 11 12 11 13 11 14 11 15 11 24 11 25 11 29 11 34 11 35 11 36 11 37 11 38 11 39 12 15 12 25 12 35 12 36 12 37 12 38 12 39 12 40 13 14 13 15 13 16 13 22 13 25 13 34 13 35 13 36 13 37 13 38 13 39 14 16 14 18 14 19 14 24 14 25 14 27 14 30 14 31 14 33 14 34 14 36 14 38 14 41 15 16 15 17 15 19 15 24 15 29 15 33 15 41 16 17 16 18 16 19 16 22 16 24 16 25 16 27 16 31 17 18 17 19 17 33 18 19 18 27 19 27 19 33 20 21 20 22 20 25 20 26 21 23 21 24 21 25 21 26 21 32 22 23 22 25 22 29 22 34 23 24 23 25 23 32 24 25 24 29 24 30 24 32 24 34 25 30 25 32 25 36 28 29 30 31 30 34 38 39 39 40 39 41 39 42 40 41 40 42 41 42 SINGLET 1 0.151591 100 100 100 101 101 104 a a a a a a 105 106 108 105 106 105 a a a a a a 0.483196 0.296661 0.016338 0.125117 0.042451 0.014072 0.69512311 -0.54466621 0.12781854 0.35371863 -0.20603562 0.11862465 2 0.152155 100 100 101 101 101 103 103 a a a a a a a 105 106 105 106 108 105 106 a a a a a a a 0.104300 0.053636 0.403462 0.363452 0.013494 0.017623 0.011343 -0.32295562 -0.23159528 0.63518640 0.60286998 -0.11616260 0.13275199 0.10650550 3 0.157816 100 104 a a 105 105 a a 0.010996 0.946711 -0.10486413 0.97299063 4 0.167586 102 103 104 104 a a a a 105 105 106 108 a a a a 0.016767 0.031636 0.781187 0.122421 -0.12948677 0.17786631 -0.88384808 -0.34988655 5 0.169505 101 103 103 104 a a a a 105 105 106 106 a a a a 0.012082 0.873504 0.047014 0.030543 -0.10991604 0.93461444 0.21682744 0.17476484 6 0.172264 102 104 104 104 a a a a 107 106 107 108 a a a a 0.020610 0.100075 0.310701 0.487395 0.14356185 0.31634691 -0.55740572 -0.69813685 7 0.172952 93 97 102 104 104 104 a a a a a a 105 108 106 106 107 108 a a a a a a 0.012949 0.020719 0.013164 0.032237 0.563038 0.304943 -0.11379444 0.14394101 -0.11473295 -0.17954765 -0.75035861 0.55221622 8 0.175809 102 103 103 103 103 104 a a a a a a 105 105 106 107 108 107 a a a a a a 0.044494 0.037374 0.686364 0.108652 0.076762 0.010348 -0.21093683 -0.19332465 0.82847102 0.32962432 0.27705998 0.10172618 9 0.177914 97 102 103 a a a 105 105 107 a a a 0.015092 0.809281 0.086372 0.12284846 -0.89960035 -0.29389126 10 0.178283 101 102 103 103 103 a a a a a 107 105 106 107 108 a a a a a 0.013146 0.049027 0.182391 0.655187 0.033073 -0.11465682 0.22141970 0.42707211 -0.80943637 -0.18186031 11 0.181648 102 102 a a 106 108 a a 0.798729 0.110230 0.89371629 0.33200908 12 0.183697 99 100 102 102 102 103 103 103 a a a a a a a a 108 108 106 107 108 106 107 108 a a a a a a a a 0.013332 0.022885 0.026692 0.178596 0.173903 0.015853 0.034022 0.469508 -0.11546401 -0.15127779 -0.16337817 -0.42260647 0.41701668 0.12590742 0.18445132 -0.68520683 13 0.185089 98 102 102 103 103 103 104 a a a a a a a 108 107 108 106 107 108 108 a a a a a a a 0.011004 0.430761 0.088890 0.010855 0.056727 0.335651 0.013466 -0.10489872 0.65632396 -0.29814449 0.10418761 0.23817368 -0.57935412 0.11604479 14 0.186759 98 99 100 101 102 102 102 103 104 a a a a a a a a a 107 107 108 107 106 107 108 108 107 a a a a a a a a a 0.015260 0.017411 0.013063 0.010988 0.085956 0.276748 0.470489 0.042129 0.013616 -0.12353282 0.13195211 -0.11429448 0.10482402 -0.29318274 0.52606823 0.68592180 0.20525242 0.11668609 15 0.187852 99 100 100 101 101 103 103 103 104 a a a a a a a a a 112 107 108 107 108 107 109 110 109 a a a a a a a a a 0.013044 0.033643 0.028062 0.294867 0.029574 0.017536 0.047419 0.026237 0.430412 -0.11420921 -0.18342027 -0.16751770 0.54301670 0.17197093 -0.13242451 -0.21775906 -0.16197912 0.65605766 16 0.187990 100 101 101 101 103 103 103 104 a a a a a a a a 107 106 107 108 107 108 109 109 a a a a a a a a 0.099888 0.013679 0.368739 0.092660 0.010246 0.012391 0.011807 0.341452 -0.31605136 0.11695769 0.60723904 0.30440032 -0.10122202 -0.11131696 0.10865860 -0.58433925 17 0.188698 100 100 100 101 101 101 102 104 a a a a a a a a 106 107 108 106 107 108 108 109 a a a a a a a a 0.049606 0.088401 0.574297 0.010397 0.039285 0.119306 0.047494 0.017921 -0.22272318 0.29732321 -0.75782368 -0.10196675 0.19820326 -0.34540756 -0.21793078 -0.13386755 18 0.190535 98 99 102 103 103 103 104 104 104 a a a a a a a a a 112 112 111 109 110 112 109 110 112 a a a a a a a a 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