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 54 55 O O N 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 H H H H H H H H H H 1 1 2 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 4 4 4 4 4 4 4 4 4 4 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.4362,.8668,.3733;-.1958,3.0644,.0754;-3.2195,-.5954,.578;3.0489,.2815,-.1571;.5272,1.8501,.077;1.9903,.2955,-1.2637;2.3844,.5697,1.1927;3.9284,-.9964,-.1568;1.1875,1.5927,-1.274;1.5718,1.8624,1.175;-1.6495,1.2509,-.2531;-1.5267,2.7832,-.3212;4.6597,-1.1185,-1.497;4.9913,-.8922,.9409;3.1082,-2.2673,.073;-2.8589,.8097,.5623;-3.5905,-1.0894,-.7417;-2.2567,-1.4813,1.2212;-4.5735,-2.2528,-.7111;-1.9328,-1.1249,2.6602;-4.9241,-2.7248,-2.1139;3.733,1.1191,-.3597;2.4569,.1727,-2.2422;1.3079,-.5512,-1.1443;1.7368,-.2639,1.4807;3.1353,.6552,1.9792;.4405,1.5678,-2.0733;1.8523,2.4333,-1.4947;2.2401,2.7114,1.0061;1.0871,2.0214,2.1421;-1.7023,.83,-1.2644;-2.2119,3.2816,.3709;-1.7341,3.1561,-1.3275;5.2241,-.2108,-1.7252;5.3697,-1.9481,-1.4719;3.9807,-1.3042,-2.33;5.5622,.0357,.8551;5.6996,-1.7206,.8686;4.5626,-.9262,1.9432;2.3739,-2.4336,-.7171;3.7627,-3.1418,.0916;2.5726,-2.2472,1.0238;-3.7177,1.3588,.165;-2.7308,1.1677,1.5877;-4.0588,-.2697,-1.2931;-2.7068,-1.3838,-1.3309;-2.6874,-2.4842,1.2204;-1.3228,-1.5667,.646;-5.4817,-1.9415,-.1892;-4.163,-3.0919,-.1442;-1.385,-.1881,2.7556;-2.8351,-1.0519,3.2684;-1.3079,-1.9071,3.0927;-5.3595,-1.9195,-2.7085;-5.6472,-3.5406,-2.0883;-4.0421,-3.0856,-2.6463; 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 1414 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 1141 ENuc 1916.5320670758 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 2.653e-05 Time for diagonalization 0.456 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.215 sec Total time needed 0.677 sec 8 8 7 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 1 1 1 1 1 1 1 1 1 1 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.4362,.8668,.3733;-.1958,3.0644,.0754;-3.2195,-.5954,.578;3.0489,.2815,-.1571;.5272,1.8501,.077;1.9903,.2955,-1.2637;2.3844,.5697,1.1927;3.9284,-.9964,-.1568;1.1875,1.5927,-1.274;1.5718,1.8624,1.175;-1.6495,1.2509,-.2531;-1.5267,2.7832,-.3212;4.6597,-1.1185,-1.497;4.9913,-.8922,.9409;3.1082,-2.2673,.073;-2.8589,.8097,.5623;-3.5905,-1.0894,-.7417;-2.2567,-1.4813,1.2212;-4.5735,-2.2528,-.7111;-1.9328,-1.1249,2.6602;-4.9241,-2.7248,-2.1139;3.733,1.1191,-.3597;2.4569,.1727,-2.2422;1.3079,-.5512,-1.1443;1.7368,-.2639,1.4807;3.1353,.6552,1.9792;.4405,1.5678,-2.0733;1.8523,2.4333,-1.4947;2.2401,2.7114,1.0061;1.0871,2.0214,2.1421;-1.7023,.83,-1.2644;-2.2119,3.2816,.3709;-1.7341,3.1561,-1.3275;5.2241,-.2108,-1.7252;5.3697,-1.9481,-1.4719;3.9807,-1.3042,-2.33;5.5622,.0357,.8551;5.6996,-1.7206,.8686;4.5626,-.9262,1.9432;2.3739,-2.4336,-.7171;3.7627,-3.1418,.0916;2.5726,-2.2472,1.0238;-3.7177,1.3588,.165;-2.7308,1.1677,1.5877;-4.0588,-.2697,-1.2931;-2.7068,-1.3838,-1.3309;-2.6874,-2.4842,1.2204;-1.3228,-1.5667,.646;-5.4817,-1.9415,-.1892;-4.163,-3.0919,-.1442;-1.385,-.1881,2.7556;-2.8351,-1.0519,3.2684;-1.3079,-1.9071,3.0927;-5.3595,-1.9195,-2.7085;-5.6472,-3.5406,-2.0883;-4.0421,-3.0856,-2.6463; 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" 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.4362,.8668,.3733;-.1958,3.0644,.0754;-3.2195,-.5954,.578;3.0489,.2815,-.1571;.5272,1.8501,.077;1.9903,.2955,-1.2637;2.3844,.5697,1.1927;3.9284,-.9964,-.1568;1.1875,1.5927,-1.274;1.5718,1.8624,1.175;-1.6495,1.2509,-.2531;-1.5267,2.7832,-.3212;4.6597,-1.1185,-1.497;4.9913,-.8922,.9409;3.1082,-2.2673,.073;-2.8589,.8097,.5623;-3.5905,-1.0894,-.7417;-2.2567,-1.4813,1.2212;-4.5735,-2.2528,-.7111;-1.9328,-1.1249,2.6602;-4.9241,-2.7248,-2.1139;3.733,1.1191,-.3597;2.4569,.1727,-2.2422;1.3079,-.5512,-1.1443;1.7368,-.2639,1.4807;3.1353,.6552,1.9792;.4405,1.5678,-2.0733;1.8523,2.4333,-1.4947;2.2401,2.7114,1.0061;1.0871,2.0214,2.1421;-1.7023,.83,-1.2644;-2.2119,3.2816,.3709;-1.7341,3.1561,-1.3275;5.2241,-.2108,-1.7252;5.3697,-1.9481,-1.4719;3.9807,-1.3042,-2.33;5.5622,.0357,.8551;5.6996,-1.7206,.8686;4.5626,-.9262,1.9432;2.3739,-2.4336,-.7171;3.7627,-3.1418,.0916;2.5726,-2.2472,1.0238;-3.7177,1.3588,.165;-2.7308,1.1677,1.5877;-4.0588,-.2697,-1.2931;-2.7068,-1.3838,-1.3309;-2.6874,-2.4842,1.2204;-1.3228,-1.5667,.646;-5.4817,-1.9415,-.1892;-4.163,-3.0919,-.1442;-1.385,-.1881,2.7556;-2.8351,-1.0519,3.2684;-1.3079,-1.9071,3.0927;-5.3595,-1.9195,-2.7085;-5.6472,-3.5406,-2.0883;-4.0421,-3.0856,-2.6463; 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 3267 GEPOL Volume 2259.9162 GEPOL Surface-area 1326.0572 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -912.30374858 1916.53206708 -2828.83581566 -5046.59044867 2217.75463301 -0.02016922 -1820.11092184 907.80717326 2.00495323 82.999955481688 82.999955481688 165.999910963375 -92.074651449025 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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9.6190 9.7915 9.8650 9.9766 10.1918 10.4471 10.5305 10.6746 10.7389 10.8262 10.8798 11.0380 11.1568 11.2942 11.4544 11.5552 11.8157 11.9650 11.9883 12.2004 12.3133 12.3237 12.3743 12.5720 12.6423 12.7866 12.9132 13.0968 13.1389 13.2659 13.3575 13.4608 13.5231 13.5847 13.7525 13.8237 13.8386 13.9761 14.0260 14.0771 14.1530 14.2436 14.3393 14.4148 14.4755 14.5616 14.5925 14.7034 14.7373 14.8130 14.9264 15.0120 15.0498 15.1592 15.1972 15.3089 15.3214 15.3770 15.5317 15.6131 15.6876 15.7377 15.8308 15.8887 15.9326 16.0402 16.1748 16.3045 16.3921 16.4679 16.5563 16.6857 16.7666 16.8926 16.9186 17.1406 17.2266 17.3433 17.5617 17.6582 17.7465 17.8784 18.0190 18.0472 18.4512 18.5145 18.6305 18.8017 19.0381 19.2259 19.4483 19.6739 19.8187 20.0937 20.1796 20.3275 20.4932 20.6757 20.8984 21.1036 21.1896 21.3748 21.4783 21.6042 21.6705 21.8137 22.1703 22.5212 22.5994 22.8783 22.9699 23.0940 23.3133 23.3987 23.5777 23.6050 23.9291 24.0487 24.1381 24.2205 24.3025 24.4256 24.5123 24.7519 24.8795 25.2036 25.3080 25.4710 25.6753 25.7116 25.8868 25.9145 26.1744 26.5235 26.6825 26.7614 27.0563 27.0988 27.3060 27.5563 27.6003 27.7808 27.9702 28.2055 28.2896 28.3770 28.4596 28.5963 28.7215 28.8266 28.9402 29.2036 29.2424 29.3077 29.3756 29.4775 29.6258 29.6936 29.7445 29.7986 30.0356 30.3727 30.4001 30.6245 30.8681 30.8852 30.9926 31.0879 31.2729 31.3723 31.4223 31.5254 31.6531 31.9463 31.9730 32.1298 32.1596 32.4771 32.5637 32.5920 32.7604 32.9296 32.9857 33.0456 33.3125 33.5099 33.6389 33.7238 33.8194 33.9045 34.0695 34.1622 34.1944 34.3764 34.5409 34.5875 34.7541 34.8751 35.1732 35.2051 35.2485 35.4649 35.5727 35.7237 35.7758 35.9294 36.0421 36.1683 36.2789 36.2965 36.4618 36.7512 37.0009 37.0537 37.2270 37.3697 37.3843 37.6408 37.7207 37.8603 37.9567 38.0530 38.2830 38.6019 38.6597 38.7651 39.0143 39.1076 39.2294 39.3746 39.4093 39.6588 39.7449 39.8186 40.0280 40.1806 40.2173 40.3257 40.4997 40.8499 40.9054 41.0881 41.1511 41.2368 41.4297 41.5109 41.6628 41.7116 41.8002 41.8822 41.9935 42.0977 42.2673 42.4255 42.5694 42.6782 42.8366 42.9085 43.0807 43.1075 43.3432 43.4148 43.4437 43.5016 43.6173 43.6379 43.8120 43.8584 43.9680 44.0339 44.1465 44.2692 44.4380 44.6012 44.8657 44.9885 45.1243 45.1725 45.4028 45.4601 45.5750 45.6548 45.7543 45.9653 46.0484 46.2018 46.2968 46.4049 46.4938 46.5922 46.8380 47.1387 47.3300 47.4096 47.5734 47.7191 47.8369 47.9201 48.0900 48.2300 48.5218 48.6016 48.8689 49.0970 49.2746 49.3515 49.4841 49.6380 49.8696 50.0742 50.1871 50.5898 50.6770 50.8232 51.4337 51.5661 51.7047 51.7534 51.9190 52.1164 52.3994 52.7411 52.9093 53.2295 53.7775 53.9641 54.1771 54.5058 54.9285 55.1721 55.3925 55.6553 55.8849 56.0620 56.2976 56.7783 56.9866 57.5002 57.6092 57.8125 58.0530 58.6668 58.7848 58.8764 59.0526 59.7163 59.7580 59.8094 59.9870 60.2502 60.4777 60.6600 60.8474 60.9694 61.1292 61.4866 61.6445 61.7651 62.0379 62.4766 62.7736 63.0264 63.1039 63.2814 63.7411 63.8997 64.2432 64.3725 65.0630 65.3400 65.7956 65.8724 66.1215 66.4398 66.8295 67.1917 67.4842 67.7880 68.0545 68.4271 68.9668 69.1209 69.6529 69.9066 70.1374 70.1937 70.4982 70.6889 70.9275 71.1467 71.3310 71.4941 71.7385 71.9762 72.2623 72.3861 72.6237 72.7181 72.8492 73.0238 73.2666 73.3003 73.4528 73.6910 73.8060 73.9603 74.0251 74.2474 74.4494 74.4837 74.6896 74.8642 74.9730 75.2140 75.6493 75.8415 75.8697 75.9810 76.3198 76.3798 76.7931 76.9576 77.1555 77.3303 77.4561 77.6307 77.8441 77.9524 78.0937 78.2490 78.4604 78.8882 79.0001 79.2435 79.4363 79.5963 79.7069 79.8625 79.9041 80.0914 80.1630 80.4097 80.4805 80.6611 80.7330 80.9667 81.1573 81.3708 81.4602 81.5366 81.6216 81.7612 81.8751 81.8899 82.2011 82.2355 82.3526 82.4934 82.5825 82.7487 82.8031 82.9391 83.0975 83.2698 83.5840 83.6451 83.6937 83.8708 84.0328 84.1288 84.6667 84.7841 84.8974 84.9199 85.2193 85.2786 85.3522 85.5249 85.7254 85.8076 85.9312 86.0413 86.2766 86.4349 86.5681 86.6922 86.7299 86.7798 87.0363 87.1334 87.2444 87.3627 87.3944 87.5265 87.6607 87.8155 87.9377 88.1390 88.3139 88.3437 88.4365 88.7304 88.8232 88.8793 88.9713 89.0695 89.1965 89.3866 89.4772 89.5550 89.9130 90.0068 90.2187 90.2698 90.2966 90.3260 90.5356 90.6583 90.7839 90.8580 90.9965 91.0893 91.2008 91.4692 91.6981 91.7597 92.0528 92.0726 92.2379 92.3783 92.4864 92.6802 92.7927 92.9460 93.0146 93.3019 93.5129 93.6559 93.7321 93.8917 94.0833 94.2033 94.2927 94.5053 94.5900 94.6664 94.7242 94.8664 95.0508 95.1518 95.1974 95.3969 95.6058 95.7878 95.9817 95.9894 96.2062 96.2915 96.4729 96.6932 96.6975 96.8751 97.0730 97.2006 97.3408 97.6747 97.7682 97.8851 97.9931 98.1434 98.1904 98.3850 98.4292 98.6454 98.7204 99.0023 99.0585 99.1864 99.2839 99.5278 99.6651 99.7305 99.8232 100.0762 100.2133 100.4422 100.7449 100.8928 101.0024 101.0662 101.2655 101.3027 101.4580 101.5911 101.7222 101.8038 102.1788 102.2147 102.2993 102.5004 102.6058 102.7800 102.8402 103.0376 103.1887 103.2763 103.3149 103.4394 103.5375 103.7105 103.8023 104.0092 104.1466 104.3082 104.4767 104.6964 104.7951 105.1303 105.3052 105.3650 105.5292 105.6280 105.8121 105.9768 106.0944 106.3100 106.5547 106.5929 106.8863 106.9244 107.1266 107.2102 107.3705 107.4915 107.7127 107.9066 108.0228 108.2818 108.3499 108.4822 108.5773 108.8184 109.0366 109.3506 109.4097 109.5431 109.7496 109.7712 109.9776 110.0711 110.2066 110.2780 110.3058 110.7439 110.7663 110.8387 111.0772 111.0836 111.2424 111.5237 111.6824 111.7718 112.0119 112.0812 112.1646 112.2906 112.6769 112.7982 112.9536 112.9820 113.1189 113.2145 113.3156 113.6348 113.7750 113.8372 113.9558 114.0552 114.1614 114.2338 114.3195 114.5210 114.5978 114.7039 114.8752 114.9408 115.0160 115.2208 115.4000 115.5110 115.6754 115.8093 115.8646 115.9167 115.9486 116.1161 116.2848 116.3822 116.5758 116.6583 116.7752 116.8228 117.0080 117.0792 117.1785 117.2654 117.2800 117.4885 117.6318 117.7159 117.9823 118.1105 118.2876 118.4150 118.5329 118.5873 118.7096 118.7410 118.9595 119.2145 119.2629 119.4582 119.5518 119.6077 119.7661 119.9113 119.9792 120.0819 120.0970 120.4366 120.5250 120.7094 120.8561 120.9090 121.1519 121.2204 121.4724 121.7187 121.8919 121.9387 122.3180 122.4692 122.6108 122.8667 123.2383 123.3503 123.4782 123.7021 123.8150 123.9584 124.0641 124.1977 124.2941 124.6729 124.7309 125.0029 125.2285 125.3187 125.6318 125.7689 125.9571 126.2122 126.4391 126.7071 126.9406 127.1294 127.2322 127.5906 127.6482 127.8028 128.0359 128.2421 128.4277 128.6000 128.8354 129.0569 129.1420 129.3839 129.4475 129.7003 129.8602 129.9940 130.0713 130.1966 130.3201 130.5569 130.6302 130.7705 131.0124 131.1126 131.2929 131.5148 131.7179 131.8758 132.0487 132.1245 132.3152 132.5171 132.6449 132.9371 133.0570 133.2948 133.3855 133.5586 133.6785 133.8218 134.0309 134.0685 134.1915 134.2840 134.4719 134.5251 134.7706 134.9505 135.2048 135.4390 135.5769 135.7359 136.0657 136.1067 136.2421 136.4818 136.4971 136.8082 137.1041 137.2472 137.3771 137.5081 137.6493 137.9110 138.1160 138.2549 138.4183 138.7491 138.9511 139.1438 139.4119 139.4918 139.9199 140.0197 140.4598 140.5635 140.8538 141.1495 141.2560 141.4538 141.7037 142.1879 142.6030 142.8046 142.9368 143.0653 143.3631 143.5437 143.7162 143.9795 144.1580 144.4743 144.6410 145.0294 145.3598 145.7089 145.8660 146.1908 146.1953 146.3427 146.3723 146.4484 146.9123 147.1226 147.2721 147.5968 147.8038 148.0531 148.1644 148.2119 148.3172 148.4478 148.8170 148.9427 149.1905 149.4735 149.5837 149.6920 149.9601 150.0940 150.1256 150.2473 150.4750 150.8164 150.8521 151.2237 151.5237 151.6718 151.7449 151.9435 152.2437 152.3476 152.5788 152.6919 152.8362 153.0132 153.0357 153.3126 153.4191 153.5808 153.7455 153.8270 153.9715 154.0329 154.0724 154.2024 154.3588 154.7652 154.9008 155.0903 155.3872 155.5221 155.5880 155.9390 155.9744 156.3133 156.3407 156.8603 156.9460 157.0621 157.7645 157.8594 158.0755 158.2507 158.4362 158.5091 158.7434 158.8775 159.0669 159.1622 159.4031 159.5432 159.8812 160.0440 160.3883 160.5682 160.7178 160.8711 161.0505 161.2604 161.4642 161.6730 161.8491 162.0445 162.1910 162.3513 163.1093 163.6201 164.1609 164.3807 166.2793 166.8508 167.5835 167.7271 168.5303 169.1220 170.7658 172.8683 173.6376 174.4636 177.3937 179.0297 188.1662 189.7916 191.3068 193.9410 195.8213 197.7042 201.4429 204.9241 207.3563 210.3092 625.8027 627.4935 633.7650 637.6090 639.5301 639.8643 641.0344 642.6214 643.6406 643.9285 644.0921 644.9835 644.9903 646.2463 647.3628 647.5019 647.6309 652.6179 901.0194 1213.0974 1220.3656 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 54 55 O O N 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 H H H H H H H H H H -0.396230 -0.414294 -0.214798 0.097267 0.554089 -0.253996 -0.230000 0.262231 -0.276199 -0.244947 0.140223 0.023660 -0.362873 -0.362737 -0.378288 -0.180615 -0.080322 -0.073508 -0.067960 -0.271408 -0.285283 0.058324 0.089565 0.080076 0.080183 0.088758 0.090398 0.087074 0.088566 0.080656 0.096762 0.082912 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1.0142 1.0081 0.9136 0.9130 0.9126 0.9926 1.0177 1.0242 1.0096 0.9467 0.8836 0.9906 0.9825 0.9932 0.9927 1.0010 0.9934 0.9934 1.0018 0.9936 0.9951 0.9973 0.9942 1.0161 1.0169 0.9445 0.9818 0.9982 0.9317 0.9845 0.9941 0.9340 1.0028 1.0051 0.9955 0.9936 0.9953 0.9948 0.9974 0.9939 0 4 0 10 1 4 1 11 2 15 2 16 2 17 3 5 3 6 3 7 3 21 4 8 4 9 5 8 5 22 5 23 6 9 6 24 6 25 7 12 7 13 7 14 8 26 8 27 9 28 9 29 10 11 10 15 10 30 11 31 11 32 12 33 12 34 12 35 13 36 13 37 13 38 14 39 14 40 14 41 15 42 15 43 16 18 16 44 16 45 17 19 17 46 17 47 18 20 18 48 18 49 19 50 19 51 19 52 20 53 20 54 20 55 -0.029184407 -912.332932990103 3.96171 -3.99536 -0.03365 -16.23410 16.02884 -0.20526 -2.59666 1.70905 -0.88761 0.91166 2.31725