Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.7337,3.5038,-.1991;-1.2796,-1.6648,-.332;-2.523,-.4825,1.0963;3.1912,.8619,.5791;.6694,-4.322,-.1875;-3.2126,1.3076,-1.2484;-4.2312,.2354,-1.4078;-2.7638,-.1499,-1.2673;-3.0659,2.1295,-.0075;-1.7695,2.6508,.4275;-5.2373,-.0754,-.3278;-4.7916,.033,-2.7964;-2.2209,-.7454,-.0419;-1.5326,2.9037,1.8906;-.5227,2.3826,-.3699;-.6093,-2.2565,.7765;.3637,-1.3072,1.4363;.0946,-3.4132,.2207;1.3592,-.7093,.672;.2335,-1.0144,2.7859;2.229,.1864,1.2772;1.1093,-.1135,3.3745;2.1087,.4879,2.6278;3.8542,.2493,-.4573;4.0882,1.0072,-1.5948;4.3334,-1.0507,-.3556;4.8106,.4552,-2.6436;5.0431,-1.5931,-1.4172;5.2845,-.8466,-2.5632;-2.9435,1.8382,-2.156;-2.2796,-.4843,-2.1767;-3.82,1.9751,.7614;-5.5546,-1.1169,-.399;-4.8842,.0914,.6856;-6.1223,.5465,-.4724;-4.0553,.2533,-3.5699;-5.65,.6874,-2.9571;-5.1265,-.9963,-2.9346;-2.4637,3.0654,2.4341;-.8937,3.7763,2.038;-1.0258,2.0468,2.3381;-.7187,2.2474,-1.4325;-.0307,1.4821,-.0015;.1848,3.2067,-.2593;-1.3235,-2.6367,1.514;1.4443,-.931,-.3858;-.5468,-1.4818,3.372;1.0145,.123,4.4256;2.7913,1.1921,3.0858;3.7111,2.02,-1.6571;4.1614,-1.6372,.538;4.9939,1.047,-3.5307;5.417,-2.6055,-1.3405;5.8421,-1.2753,-3.3851; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1696 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1249 ENuc 2779.3525131291 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 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 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.908e-06 Time for diagonalization 0.430 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.383 sec Total time needed 0.824 sec 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.7337,3.5038,-.1991;-1.2796,-1.6648,-.332;-2.523,-.4825,1.0963;3.1912,.8619,.5791;.6694,-4.322,-.1875;-3.2126,1.3076,-1.2484;-4.2312,.2354,-1.4078;-2.7638,-.1499,-1.2673;-3.0659,2.1295,-.0075;-1.7695,2.6508,.4275;-5.2373,-.0754,-.3278;-4.7916,.033,-2.7964;-2.2209,-.7454,-.0419;-1.5326,2.9037,1.8906;-.5227,2.3826,-.3699;-.6093,-2.2565,.7765;.3637,-1.3072,1.4363;.0946,-3.4132,.2207;1.3592,-.7093,.672;.2335,-1.0144,2.7859;2.229,.1864,1.2772;1.1093,-.1135,3.3745;2.1087,.4879,2.6278;3.8542,.2493,-.4573;4.0882,1.0072,-1.5948;4.3334,-1.0507,-.3556;4.8106,.4552,-2.6436;5.0431,-1.5931,-1.4172;5.2845,-.8466,-2.5632;-2.9435,1.8382,-2.156;-2.2796,-.4843,-2.1767;-3.82,1.9751,.7614;-5.5546,-1.1169,-.399;-4.8842,.0914,.6856;-6.1223,.5465,-.4724;-4.0553,.2533,-3.5699;-5.65,.6874,-2.9571;-5.1265,-.9963,-2.9346;-2.4637,3.0654,2.4341;-.8937,3.7763,2.038;-1.0258,2.0468,2.3381;-.7187,2.2474,-1.4325;-.0307,1.4821,-.0015;.1848,3.2067,-.2593;-1.3235,-2.6367,1.514;1.4443,-.931,-.3858;-.5468,-1.4818,3.372;1.0145,.123,4.4256;2.7913,1.1921,3.0858;3.7111,2.02,-1.6571;4.1614,-1.6372,.538;4.9939,1.047,-3.5307;5.417,-2.6055,-1.3405;5.8421,-1.2753,-3.3851; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.7337,3.5038,-.1991;-1.2796,-1.6648,-.332;-2.523,-.4825,1.0963;3.1912,.8619,.5791;.6694,-4.322,-.1875;-3.2126,1.3076,-1.2484;-4.2312,.2354,-1.4078;-2.7638,-.1499,-1.2673;-3.0659,2.1295,-.0075;-1.7695,2.6508,.4275;-5.2373,-.0754,-.3278;-4.7916,.033,-2.7964;-2.2209,-.7454,-.0419;-1.5326,2.9037,1.8906;-.5227,2.3826,-.3699;-.6093,-2.2565,.7765;.3637,-1.3072,1.4363;.0946,-3.4132,.2207;1.3592,-.7093,.672;.2335,-1.0144,2.7859;2.229,.1864,1.2772;1.1093,-.1135,3.3745;2.1087,.4879,2.6278;3.8542,.2493,-.4573;4.0882,1.0072,-1.5948;4.3334,-1.0507,-.3556;4.8106,.4552,-2.6436;5.0431,-1.5931,-1.4172;5.2845,-.8466,-2.5632;-2.9435,1.8382,-2.156;-2.2796,-.4843,-2.1767;-3.82,1.9751,.7614;-5.5546,-1.1169,-.399;-4.8842,.0914,.6856;-6.1223,.5465,-.4724;-4.0553,.2533,-3.5699;-5.65,.6874,-2.9571;-5.1265,-.9963,-2.9346;-2.4637,3.0654,2.4341;-.8937,3.7763,2.038;-1.0258,2.0468,2.3381;-.7187,2.2474,-1.4325;-.0307,1.4821,-.0015;.1848,3.2067,-.2593;-1.3235,-2.6367,1.514;1.4443,-.931,-.3858;-.5468,-1.4818,3.372;1.0145,.123,4.4256;2.7913,1.1921,3.0858;3.7111,2.02,-1.6571;4.1614,-1.6372,.538;4.9939,1.047,-3.5307;5.417,-2.6055,-1.3405;5.8421,-1.2753,-3.3851; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 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 3178 GEPOL Volume 2702.7636 GEPOL Surface-area 1555.5660 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1285.31787861 2779.35251313 -4064.67039174 -7272.79807112 3208.12767939 -0.04104203 -2564.98183217 1279.66395356 2.00441829 103.999879633242 103.999879633242 207.999759266483 -124.706497021217 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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14.6249 14.6431 14.7460 14.8243 14.9679 15.0314 15.1174 15.2371 15.2973 15.3558 15.4510 15.5320 15.6032 15.6513 15.8311 15.9171 15.9329 16.0809 16.1593 16.2246 16.3241 16.3560 16.4718 16.5577 16.6743 16.6987 16.8140 16.8917 17.0351 17.1029 17.1471 17.2247 17.4259 17.4485 17.6138 17.8356 17.9448 18.1945 18.2435 18.5446 18.6697 18.7461 18.8791 19.0466 19.1411 19.3834 19.5515 19.7405 19.7843 19.9227 20.0411 20.2001 20.2209 20.3605 20.5059 20.6349 20.6956 20.8334 20.9033 21.0145 21.2511 21.4239 21.5320 21.5752 21.7028 21.9377 21.9754 21.9892 22.1475 22.1656 22.4122 22.5894 22.6542 22.7615 22.9387 22.9776 23.2519 23.4277 23.5191 23.6166 23.8207 23.8931 24.0864 24.1246 24.2331 24.4333 24.5700 24.6690 24.8712 24.9086 25.0055 25.1528 25.2021 25.4243 25.5563 25.8065 25.9716 26.0608 26.2032 26.2684 26.5254 26.7297 26.8201 26.9285 26.9999 27.0783 27.2204 27.3615 27.6116 27.6793 27.7917 27.8843 28.0238 28.2540 28.3632 28.5192 28.5355 28.6000 28.7028 28.9377 28.9568 29.1046 29.2499 29.3051 29.3553 29.5250 29.7133 29.8268 29.9533 30.0816 30.1628 30.3357 30.4205 30.6140 30.6579 30.6762 30.8997 31.0040 31.1543 31.3626 31.4217 31.4850 31.6078 31.7427 31.7722 31.9985 32.0864 32.3504 32.4856 32.5334 32.6151 32.9268 33.0148 33.0733 33.1337 33.2449 33.3413 33.5440 33.5748 33.8193 33.8461 33.9884 34.0961 34.2165 34.2970 34.4416 34.6421 34.8233 34.9588 35.2582 35.3490 35.4264 35.5418 35.5890 35.7755 35.8601 35.9147 36.0260 36.1421 36.2826 36.3369 36.4803 36.5600 36.7935 36.9409 36.9541 37.1812 37.2264 37.3341 37.6041 37.6143 37.6872 37.8139 38.0283 38.1003 38.2063 38.2422 38.2930 38.4576 38.5791 38.6727 38.7155 38.8637 38.9204 39.0630 39.3043 39.3519 39.4065 39.5234 39.6955 39.8396 39.8555 39.9889 40.1588 40.3260 40.5080 40.5612 40.6907 40.8083 41.0187 41.0620 41.1593 41.3667 41.4150 41.5996 41.8072 41.8432 42.0480 42.0573 42.2903 42.5700 42.6036 42.6636 42.8113 42.9775 43.0662 43.1047 43.2088 43.4230 43.4682 43.5654 43.7480 43.8631 43.9295 44.0219 44.2855 44.2947 44.5645 44.5688 44.6865 44.7681 44.9531 45.0090 45.1017 45.2807 45.4048 45.4910 45.6544 45.7365 45.8254 46.0387 46.1559 46.3824 46.4447 46.5941 46.6624 46.8465 46.9358 47.1397 47.1539 47.2662 47.4919 47.5511 47.6881 47.7963 47.8516 48.1466 48.1834 48.4711 48.7642 48.8171 49.0003 49.0692 49.2817 49.3963 49.4559 49.5604 49.7278 49.9662 50.1543 50.2423 50.5990 50.8755 51.0675 51.4692 51.5641 51.6969 51.8274 52.2733 52.3647 52.5100 52.5985 52.8617 53.0542 53.1746 53.4047 53.4940 53.6919 53.9918 54.1794 54.3218 54.5943 54.7030 54.8094 55.0079 55.2457 55.5167 55.8588 55.9275 56.2376 56.2720 56.3522 56.5011 56.9260 57.1186 57.1821 57.4820 57.5942 57.7790 58.0042 58.4470 58.4506 58.5480 58.8350 58.9509 59.4006 59.4426 59.5003 59.7226 60.1221 60.3746 60.6712 60.8912 61.1892 61.2704 61.7494 61.8998 62.2923 62.4806 62.6675 62.7487 63.1902 63.6714 63.7652 63.9585 64.0265 64.2697 64.3437 64.7002 64.8020 65.1102 65.1329 65.2190 65.2544 65.4657 65.6764 65.7387 65.8371 65.9032 66.0769 66.5564 66.6279 66.7923 67.1323 67.4404 67.6244 67.8004 68.0821 68.1997 68.4144 68.5707 68.8631 69.2175 69.3359 69.7613 70.0362 70.2313 70.4994 71.1425 71.3783 71.4678 71.6913 71.9619 72.1433 72.4464 72.4808 72.6231 72.7830 73.0781 73.1658 73.4990 73.6680 73.7224 74.1783 74.2923 74.3136 74.3950 74.8622 74.9355 75.1171 75.2537 75.4716 75.6248 75.7113 75.8469 76.1014 76.2667 76.4738 76.5853 76.7428 76.8435 76.8633 77.0042 77.2012 77.4332 77.5687 77.7239 77.7797 77.8828 78.0187 78.3444 78.5054 78.6617 78.6940 78.8895 78.9448 79.0097 79.0582 79.2413 79.3722 79.3970 79.5038 79.6136 79.6790 79.8217 79.9861 80.0465 80.0809 80.4058 80.5681 80.8764 80.9891 81.0639 81.2326 81.3962 81.5003 81.5894 81.6919 81.7564 81.8607 82.0218 82.1123 82.2046 82.4490 82.5757 82.7000 82.7247 83.0029 83.1312 83.2070 83.2545 83.4556 83.5394 83.6678 83.8749 83.9988 84.1119 84.2915 84.4155 84.4999 84.5895 84.7771 84.8420 84.9933 85.0073 85.3414 85.4127 85.4823 85.5365 85.6415 85.7037 85.7724 85.8622 85.9851 86.1170 86.1381 86.3696 86.4821 86.6063 86.6733 86.8523 86.9667 87.0016 87.2054 87.2648 87.3752 87.5530 87.6786 87.7720 87.8590 88.0743 88.1136 88.2046 88.4020 88.4523 88.5966 88.6380 88.8967 88.9735 89.1361 89.1733 89.2682 89.4513 89.6304 89.7271 89.7905 89.9313 89.9701 90.0568 90.1237 90.3955 90.5546 90.6203 90.7853 90.9812 91.0626 91.2697 91.3514 91.4377 91.6348 91.7457 91.8065 91.9075 92.0092 92.2815 92.3776 92.4885 92.5742 92.6937 92.7632 92.8314 92.8794 92.9871 93.0091 93.2771 93.3387 93.5129 93.6276 93.7110 93.7869 93.8815 93.9526 94.0821 94.2569 94.3686 94.4495 94.7406 94.8105 94.8849 94.9177 95.0393 95.2252 95.3153 95.4127 95.6966 95.7356 95.8025 95.8692 96.0161 96.0842 96.2616 96.5357 96.5911 96.6732 96.8768 96.9818 97.0523 97.1392 97.2232 97.4491 97.5626 97.6022 97.7424 97.7454 97.8400 97.9830 98.0350 98.2384 98.4053 98.5550 98.6009 98.8583 98.9241 99.0066 99.1768 99.2057 99.4151 99.4968 99.6390 99.7462 99.8162 100.0285 100.2562 100.4985 100.5169 100.6221 100.9286 100.9885 101.1937 101.2625 101.6669 101.7539 101.9374 102.2630 102.4165 102.4429 102.5035 102.5802 102.9066 103.1335 103.4581 103.5852 103.8448 103.8877 104.1536 104.3020 104.4966 104.6500 104.7234 104.9602 105.0476 105.1727 105.3063 105.3160 105.4878 105.5250 105.5929 105.7325 105.7971 105.9630 106.0332 106.3241 106.4452 106.5960 106.7275 106.7435 106.9936 107.1243 107.3128 107.4120 107.5717 107.6978 107.9064 108.0128 108.1542 108.3211 108.3907 108.5889 108.7899 108.9662 109.0127 109.1649 109.2674 109.6225 109.6518 109.8226 110.0059 110.2021 110.2646 110.3212 110.4500 110.5702 110.6304 110.9273 110.9929 111.1679 111.3187 111.3805 111.5368 111.8433 111.8681 111.9557 112.1000 112.1519 112.4278 112.5396 112.7881 113.0063 113.1567 113.3270 113.4717 113.6461 113.6911 113.8928 113.9802 114.2060 114.3909 114.4445 114.5874 114.7177 114.7802 114.8945 115.0949 115.2092 115.3572 115.4639 115.5892 115.8337 116.0222 116.0980 116.2657 116.3485 116.4313 116.5843 116.7042 116.8342 116.9155 117.0557 117.1951 117.2275 117.3297 117.5844 117.6530 117.8266 117.8768 117.9871 118.1627 118.2399 118.3174 118.4602 118.5814 118.7301 118.8091 118.9774 119.1561 119.2653 119.4436 119.4764 119.6326 119.7320 119.7968 119.9645 120.1482 120.2131 120.3123 120.4027 120.6777 120.8911 120.9735 121.1558 121.2570 121.3518 121.5732 121.8267 121.9466 122.0075 122.1382 122.3333 122.8015 122.8638 123.0415 123.2105 123.5489 123.7257 123.9606 124.3789 124.4042 124.6708 125.0098 125.1332 125.3393 125.7674 126.0316 126.1724 126.4721 126.4747 126.7890 126.9311 127.1838 127.3595 127.5812 127.8368 128.2128 128.3019 128.4806 128.7723 129.0602 129.0946 129.3607 129.3821 129.6091 129.6974 129.7837 129.8718 130.2612 130.2829 130.3732 130.4692 130.8272 130.8602 130.9485 131.1453 131.1710 131.3846 131.6449 131.7520 131.9422 132.2010 132.2656 132.5523 132.7653 132.8320 133.0220 133.1130 133.2374 133.4323 133.5400 134.1356 134.1634 134.5254 134.8592 135.0071 135.1726 135.3467 135.6631 135.9237 136.0109 136.3187 136.8764 136.9225 137.2884 137.5783 137.8050 137.9861 138.1299 138.3239 138.5508 138.7274 139.0411 139.2012 139.7799 140.0398 140.1235 140.3921 140.4169 140.6503 141.1137 141.4030 141.5476 141.8552 142.2769 142.4212 142.6379 142.7803 143.0495 143.2309 143.8382 144.0545 144.2433 144.3601 144.4147 144.6903 144.8951 145.2569 145.3118 145.4295 145.4748 145.5527 145.7458 145.7929 146.0636 146.3993 146.5199 146.8196 147.0850 147.4000 147.6000 147.7500 147.8749 147.9660 148.1019 148.2341 148.3846 148.5268 149.1866 149.4459 149.5740 149.7881 149.9993 150.2370 150.3546 150.4905 150.6391 150.7558 150.9031 151.1514 151.3148 151.6007 151.8672 152.3048 152.5490 152.6700 153.0039 153.1237 153.4409 153.9923 154.0749 154.4162 154.7666 155.0253 155.1417 155.4624 155.6345 155.7994 156.0240 156.2953 156.6295 156.9362 157.2379 157.3805 157.7449 157.9475 158.3274 158.7457 159.1810 159.5382 159.6516 159.7473 160.0512 160.2002 160.5211 160.6373 160.9859 161.2678 161.8169 161.9374 162.2035 162.5173 162.9329 163.3662 163.4568 164.2829 165.6575 166.6327 166.9261 168.0463 169.3669 169.7444 170.0694 171.6092 171.8361 172.2939 172.6369 173.0286 173.7925 174.6020 176.3519 177.6228 178.7242 179.7779 180.6350 182.9156 185.2950 185.8206 186.9329 187.0327 187.4291 189.6175 189.9435 190.8990 191.9938 192.7012 192.7932 193.5041 195.2726 195.4454 197.0870 199.6578 202.1998 202.4685 204.9405 206.9273 207.5067 618.5315 623.0347 625.1228 625.5990 630.5773 631.6153 632.5718 633.1887 634.1694 634.6910 635.1684 635.6353 636.6389 637.0762 637.8148 640.9600 642.3113 643.5827 647.7256 648.0495 650.9377 651.9213 657.3836 658.0414 876.5659 1202.7085 1207.0668 1213.8528 1215.9052 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 43 44 45 46 47 48 49 50 51 52 53 O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.479878 -0.288039 -0.466999 -0.341804 -0.101753 -0.099014 0.082197 -0.066384 0.117447 0.219562 -0.286671 -0.258678 0.362317 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1.0191 1.0304 0.9984 0.9994 1.0191 0.9985 1.0045 1.0019 1.0023 1.0090 1.0046 1.0070 1.0065 1.0264 1.0052 1.0159 1.0138 1.0047 0.9890 1.0041 1.0073 0.9978 0.9882 0.9891 0.9892 1.9236 2.1303 2.0272 2.0443 3.1103 3.8223 3.8190 3.8629 3.9070 3.7703 3.8971 3.8928 4.1099 3.9431 3.9383 3.7200 3.5858 4.0873 3.8652 3.9185 3.6944 3.8898 3.9822 3.6769 4.0048 3.9076 3.8775 3.8859 3.8995 1.0191 1.0304 0.9984 0.9994 1.0191 0.9985 1.0045 1.0019 1.0023 1.0090 1.0046 1.0070 1.0065 1.0264 1.0052 1.0159 1.0138 1.0047 0.9890 1.0041 1.0073 0.9978 0.9882 0.9891 0.9892 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 0.9217 0.8640 1.1358 0.8420 1.8242 0.9218 0.9314 3.0551 0.9753 0.8666 0.9071 1.0012 0.8956 0.9392 0.9344 1.0056 1.0287 1.0181 0.9985 0.9481 0.9381 0.9894 0.9936 0.9887 0.9837 0.9931 0.9938 0.9940 0.9940 0.9769 1.0010 0.9718 0.9948 0.8926 0.9344 0.9734 1.3200 1.3606 1.3685 0.9698 1.4152 0.9933 1.3782 1.4284 0.9915 0.9885 1.3820 1.3465 1.4289 0.9845 1.4191 0.9730 1.4036 0.9783 1.4100 0.9769 0.9822 0 8 0 9 1 12 1 15 2 12 3 20 3 23 4 17 5 6 5 7 5 8 5 29 6 7 6 10 6 11 7 12 7 30 8 9 8 31 9 13 9 14 10 32 10 33 10 34 11 35 11 36 11 37 13 38 13 39 13 40 14 41 14 42 14 43 15 16 15 17 15 44 16 18 16 19 18 20 18 45 19 21 19 46 20 22 21 22 21 47 22 48 23 24 23 25 24 26 24 49 25 27 25 50 26 28 26 51 27 28 27 52 28 53 -0.031301103 -1285.349179711807 -16.65959 16.27476 -0.38483 11.88192 -11.86450 0.01742 -4.99414 5.00999 0.01585 0.38555 0.97999