Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 F F F O 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 H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:6.9214,-.6792,.0038;6.0689,-.0623,1.8696;7.5149,-1.6603,1.8272;-2.4237,2.6641,-.2787;.8074,-.9962,-1.5157;-2.154,4.315,-1.6098;5.5484,-2.0728,1.0687;-3.7883,2.8408,-2.0706;-4.1067,-.9062,.942;-2.283,.3024,-.0845;-2.8936,-.8899,.3554;-4.2387,1.4868,.7319;-4.7534,.2132,1.1264;-3.0161,1.4878,.1194;-1.0093,.248,-.687;-.9894,-2.1786,-.4392;-2.2193,-2.1141,.1594;-.3949,-.9593,-.857;-6.1167,.0898,1.7501;-4.9957,2.7599,.9598;-.3024,-3.4885,-.6782;-7.2407,.2458,.7269;1.9488,-1.2366,-.8204;2.054,-1.1031,.5582;3.0536,-1.628,-1.5691;-2.8851,3.2391,-1.4;3.2675,-1.3574,1.1815;4.2604,-1.8799,-.9448;4.3617,-1.7433,.4302;-2.4883,5.0804,-2.7615;6.4903,-1.1262,1.1853;-.5131,1.1485,-1.0234;-2.7192,-3.0159,.4895;-6.1755,-.8977,2.2063;-6.2448,.8174,2.5556;-4.3254,3.5994,1.1397;-5.6137,3.0108,.0958;-5.6555,2.6873,1.8216;-.9579,-4.3165,-.4147;-.0187,-3.6062,-1.7244;.6082,-3.5876,-.0852;-7.2349,1.2271,.2531;-7.1493,-.5014,-.0609;-8.2136,.1154,1.2008;1.2024,-.7998,1.1527;2.9586,-1.7378,-2.641;3.3506,-1.2659,2.2561;5.113,-2.2037,-1.5259;-3.5073,5.4631,-2.7056;-2.3805,4.497,-3.6756;-1.7892,5.9114,-2.7764; 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 1739 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 226 Dim 1241 ENuc 3009.5879072316 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 4.581e-06 Time for diagonalization 0.335 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.391 sec Total time needed 0.736 sec 9 9 9 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:6.9214,-.6792,.0038;6.0689,-.0623,1.8696;7.5149,-1.6603,1.8272;-2.4237,2.6641,-.2787;.8074,-.9962,-1.5157;-2.154,4.315,-1.6098;5.5484,-2.0728,1.0687;-3.7883,2.8408,-2.0706;-4.1067,-.9062,.942;-2.283,.3024,-.0845;-2.8936,-.8899,.3554;-4.2387,1.4868,.7319;-4.7534,.2132,1.1264;-3.0161,1.4878,.1194;-1.0093,.248,-.687;-.9894,-2.1786,-.4392;-2.2193,-2.1141,.1594;-.3949,-.9593,-.857;-6.1167,.0898,1.7501;-4.9957,2.7599,.9598;-.3024,-3.4885,-.6782;-7.2407,.2458,.7269;1.9488,-1.2366,-.8204;2.054,-1.1031,.5582;3.0536,-1.628,-1.5691;-2.8851,3.2391,-1.4;3.2675,-1.3574,1.1815;4.2604,-1.8799,-.9448;4.3617,-1.7433,.4302;-2.4883,5.0804,-2.7615;6.4903,-1.1262,1.1853;-.5131,1.1485,-1.0234;-2.7192,-3.0159,.4895;-6.1755,-.8977,2.2063;-6.2448,.8174,2.5556;-4.3254,3.5994,1.1397;-5.6137,3.0108,.0958;-5.6555,2.6873,1.8216;-.9579,-4.3165,-.4147;-.0187,-3.6062,-1.7244;.6082,-3.5876,-.0852;-7.2349,1.2271,.2531;-7.1493,-.5014,-.0609;-8.2136,.1154,1.2008;1.2024,-.7998,1.1527;2.9586,-1.7378,-2.641;3.3506,-1.2659,2.2561;5.113,-2.2037,-1.5259;-3.5073,5.4631,-2.7056;-2.3805,4.497,-3.6756;-1.7892,5.9114,-2.7764; 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 4 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:6.9214,-.6792,.0038;6.0689,-.0623,1.8696;7.5149,-1.6603,1.8272;-2.4237,2.6641,-.2787;.8074,-.9962,-1.5157;-2.154,4.315,-1.6098;5.5484,-2.0728,1.0687;-3.7883,2.8408,-2.0706;-4.1067,-.9062,.942;-2.283,.3024,-.0845;-2.8936,-.8899,.3554;-4.2387,1.4868,.7319;-4.7534,.2132,1.1264;-3.0161,1.4878,.1194;-1.0093,.248,-.687;-.9894,-2.1786,-.4392;-2.2193,-2.1141,.1594;-.3949,-.9593,-.857;-6.1167,.0898,1.7501;-4.9957,2.7599,.9598;-.3024,-3.4885,-.6782;-7.2407,.2458,.7269;1.9488,-1.2366,-.8204;2.054,-1.1031,.5582;3.0536,-1.628,-1.5691;-2.8851,3.2391,-1.4;3.2675,-1.3574,1.1815;4.2604,-1.8799,-.9448;4.3617,-1.7433,.4302;-2.4883,5.0804,-2.7615;6.4903,-1.1262,1.1853;-.5131,1.1485,-1.0234;-2.7192,-3.0159,.4895;-6.1755,-.8977,2.2063;-6.2448,.8174,2.5556;-4.3254,3.5994,1.1397;-5.6137,3.0108,.0958;-5.6555,2.6873,1.8216;-.9579,-4.3165,-.4147;-.0187,-3.6062,-1.7244;.6082,-3.5876,-.0852;-7.2349,1.2271,.2531;-7.1493,-.5014,-.0609;-8.2136,.1154,1.2008;1.2024,-.7998,1.1527;2.9586,-1.7378,-2.641;3.3506,-1.2659,2.2561;5.113,-2.2037,-1.5259;-3.5073,5.4631,-2.7056;-2.3805,4.497,-3.6756;-1.7892,5.9114,-2.7764; -1581.00162365 3009.58790723 -4590.58953088 -8147.88582964 3557.29629876 -3155.82873116 1574.82710751 2.00392076 113.000130847296 113.000130847296 226.000261694592 -144.861635386014 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 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15.9713 16.0585 16.2077 16.2610 16.2750 16.3809 16.5847 16.6203 16.7330 16.7829 17.0518 17.1168 17.3255 17.3697 17.4460 17.6469 17.7097 17.9559 18.1181 18.2527 18.3754 18.4318 18.5197 18.6574 18.9005 18.9571 19.0650 19.1444 19.2901 19.3825 19.5360 19.6040 19.7574 19.8987 19.9364 20.0806 20.2993 20.3663 20.4034 20.4624 20.7402 20.7605 20.9095 20.9860 21.3259 21.3866 21.4643 21.5366 21.6271 21.7117 21.8228 21.9565 22.0953 22.2293 22.4893 22.6884 22.7318 22.7830 22.9341 23.0570 23.1086 23.3291 23.4920 23.6031 23.6219 23.7909 23.9071 23.9948 24.0688 24.2719 24.3416 24.3828 24.5403 24.5959 24.8059 24.8251 24.8776 25.1459 25.1893 25.3611 25.4079 25.6473 25.7836 25.9181 25.9859 26.0889 26.1197 26.3072 26.3967 26.5327 26.5994 26.8732 26.9098 27.0533 27.1556 27.2548 27.4560 27.4754 27.7120 27.8216 27.8342 27.9514 28.0398 28.2138 28.3120 28.4281 28.5711 28.6999 28.7487 28.8563 29.0384 29.0851 29.2401 29.3069 29.5379 29.5689 29.7380 29.8083 29.8668 29.9953 30.0694 30.3204 30.4694 30.6409 30.6584 30.9779 31.1223 31.1707 31.3084 31.3527 31.4255 31.5431 31.6373 31.8895 32.0003 32.1831 32.2814 32.4078 32.6077 32.7326 32.9906 33.0365 33.0936 33.2183 33.3108 33.4167 33.6178 33.7648 33.8611 34.1506 34.2604 34.4389 34.5969 34.7570 34.8595 34.8935 35.1058 35.2815 35.3755 35.5277 35.5708 35.9155 36.2065 36.2921 36.5005 36.6117 36.7596 36.8915 37.0441 37.1293 37.1673 37.5337 37.5763 37.7174 37.9290 38.0311 38.2594 38.3108 38.4621 38.5243 38.7694 38.9264 39.0257 39.1340 39.1850 39.6538 39.9179 39.9752 40.1650 40.2584 40.3932 40.4213 40.6261 40.7253 40.8783 41.0145 41.1208 41.2778 41.3359 41.4601 41.5417 41.7838 41.8137 42.0959 42.2259 42.3017 42.4495 42.7617 42.8183 42.8706 43.0203 43.1939 43.2980 43.3541 43.4440 43.4999 43.6367 43.6759 44.0063 44.0766 44.3053 44.3464 44.3853 44.5515 44.7049 44.7906 44.9135 45.0027 45.1796 45.2628 45.3188 45.4188 45.5756 45.6186 45.8301 46.0675 46.1866 46.4049 46.5475 46.5999 46.8089 46.9671 47.0172 47.1664 47.3879 47.4348 47.7026 47.8066 47.9918 48.1355 48.4957 48.6596 48.6959 48.8301 49.0805 49.2312 49.3468 49.5248 49.6229 49.8559 50.0997 50.2346 50.5609 50.7240 50.7772 51.0094 51.2057 51.3965 51.7045 51.8440 52.1027 52.3215 52.5680 52.7797 53.1224 53.4167 53.4921 54.0922 54.4614 54.5482 54.7825 54.8031 54.9304 55.1977 55.2975 55.4980 55.5559 55.7207 56.0026 56.1502 56.4850 56.5949 56.8554 56.9299 57.0262 57.0714 57.2219 57.5825 57.7070 58.0120 58.1464 58.2729 58.4761 58.7521 59.0187 59.1490 59.5129 59.6325 59.7466 59.9737 60.2491 60.3622 60.4283 60.6679 60.7216 61.1816 61.3038 61.4781 61.7862 61.9325 62.0084 62.1296 62.3551 62.5514 62.9321 63.1677 63.1798 63.6424 63.8330 64.0206 64.2220 64.7246 64.9071 65.1665 65.2613 65.3852 65.5808 65.6950 65.8001 65.9700 66.0970 66.3290 66.5624 66.7298 67.0740 67.1928 67.4021 67.5881 67.6947 67.9850 68.1371 68.4174 68.5923 68.7139 69.0387 69.1218 69.4717 69.9273 70.1856 70.2632 70.6205 70.7171 70.8362 70.9205 71.2750 71.4613 71.5860 71.7654 71.9588 72.0115 72.1231 72.3239 72.5798 72.6676 72.8335 73.1198 73.4227 73.6739 74.0128 74.1945 74.5634 74.8639 75.0874 75.2348 75.4920 75.5700 75.6240 75.7002 75.8533 76.1252 76.5523 76.6166 76.6847 77.0500 77.3110 77.4079 77.4426 77.7420 77.7726 77.9005 78.0435 78.1599 78.2010 78.3017 78.3318 78.5077 78.6655 78.9994 79.0823 79.2353 79.3125 79.3770 79.5029 79.5992 79.6910 79.9256 80.0808 80.1704 80.2411 80.4130 80.6106 80.7326 80.8778 81.0336 81.0553 81.2356 81.3344 81.3533 81.5849 81.7422 81.8543 82.0348 82.1618 82.2938 82.3949 82.4477 82.6019 82.7348 82.8461 82.8955 83.1190 83.1701 83.2476 83.4532 83.4815 83.5691 83.7575 83.9364 84.0102 84.2847 84.4204 84.5386 84.5878 84.8373 84.9278 85.1546 85.2230 85.3756 85.4237 85.6630 85.7188 85.7568 85.9131 86.0318 86.1146 86.2523 86.2926 86.3263 86.4761 86.6254 86.7949 86.9646 87.0937 87.1543 87.3116 87.3555 87.5203 87.6822 87.7238 87.8581 88.0290 88.0879 88.2909 88.3864 88.4773 88.5776 88.5965 88.7576 88.9467 89.1003 89.1858 89.4056 89.4582 89.5297 89.7015 89.7892 89.8796 89.9302 90.0146 90.1716 90.2684 90.4470 90.6250 90.8038 90.8245 90.9726 91.1982 91.2760 91.3302 91.4818 91.5854 91.6923 91.7660 91.9037 92.0241 92.0660 92.2618 92.3335 92.4652 92.5653 92.7534 92.8963 92.9870 93.0493 93.1606 93.4828 93.5271 93.6653 93.7438 93.9821 94.0558 94.2831 94.5086 94.6669 94.8255 94.9696 95.1521 95.2214 95.2629 95.4689 95.6914 95.8235 95.8423 95.9536 96.1418 96.1828 96.4634 96.4833 96.6626 96.8522 96.9211 96.9883 97.0684 97.3646 97.4560 97.6359 97.7199 97.8721 97.9591 98.0752 98.2724 98.4776 98.6054 98.6607 98.6980 99.0353 99.1614 99.1977 99.4638 99.5465 99.6274 99.7059 99.8348 99.9853 100.0714 100.2615 100.4827 100.6025 100.6880 100.7327 100.8751 101.2638 101.3851 101.4622 101.8156 101.9456 101.9714 102.2445 102.2891 102.4255 102.6612 102.8052 102.8916 102.9919 103.1305 103.3255 103.5573 103.8479 104.1301 104.3676 104.5497 104.7985 104.8268 104.9836 105.1352 105.2191 105.2922 105.3804 105.5374 105.7567 105.8782 105.9938 106.0495 106.1388 106.3789 106.4568 106.5599 106.6501 106.8158 107.0505 107.1328 107.3738 107.5467 107.6537 107.7906 107.9468 108.1488 108.4792 108.5722 108.7359 108.7916 108.9602 109.1640 109.1884 109.3210 109.4029 109.4308 109.6081 109.7236 109.8777 110.2229 110.3476 110.4443 110.5990 110.8080 110.9720 110.9971 111.0943 111.2064 111.4860 111.5364 111.6691 111.7161 111.7974 112.0447 112.2948 112.5874 112.6146 112.6832 112.9743 113.1235 113.2669 113.4034 113.4526 113.5516 113.7552 113.8441 114.0271 114.2529 114.3764 114.5132 114.6659 114.9568 115.0757 115.1446 115.3357 115.4147 115.6636 115.9096 115.9282 116.0301 116.1063 116.2059 116.6265 116.7404 116.8835 116.9235 117.2852 117.3891 117.4512 117.5383 117.8324 118.0556 118.1091 118.2219 118.2906 118.5013 118.7108 118.8574 119.0245 119.1588 119.4691 119.4824 119.8350 119.9285 120.0362 120.1248 120.2248 120.6671 120.7975 121.0178 121.1828 121.3088 121.5873 121.7961 121.8588 122.3004 122.6397 122.7134 122.8751 123.2013 123.6257 123.8910 124.1259 124.3198 124.4895 124.5656 124.8195 125.0167 125.1403 125.3626 125.5346 125.5965 125.8286 126.1796 126.4813 126.6556 127.0749 127.4813 127.5522 127.7211 128.0925 128.4071 128.6148 128.9570 129.1253 129.4822 129.7724 129.8723 130.1120 130.1771 130.5780 131.0466 131.2139 131.3845 131.5867 131.6717 131.9226 132.1017 132.2076 132.6823 132.7905 133.4644 133.5892 133.8271 134.0039 134.1343 134.4272 134.5795 134.8144 134.8382 135.2862 135.4437 135.9428 136.2854 136.4195 136.7081 136.8586 137.1730 137.7917 137.8125 138.0407 138.1850 138.4022 138.4475 138.7953 138.8977 138.9583 139.4629 139.8754 140.1737 140.7297 140.8338 140.9601 141.1672 141.4082 141.9750 142.0794 142.4182 142.5097 142.6158 142.8731 142.9782 143.4980 143.5161 143.6367 144.2566 144.5366 144.9002 145.0502 145.1332 145.5354 145.7384 146.0291 146.3412 146.5028 146.5945 146.7811 147.0897 147.1841 147.3826 147.5150 147.8293 147.9508 148.1140 148.3821 148.6041 148.6363 148.9208 149.1539 149.3140 149.3860 149.6984 149.8721 149.9855 150.1293 150.5225 150.6032 150.7663 151.0282 151.3136 151.6232 151.8551 151.8761 152.3075 152.5582 153.0735 153.2402 153.4555 153.5448 153.8815 154.0644 154.2640 154.3407 154.8576 154.9827 155.2636 155.3301 155.6977 156.0977 156.8322 156.9748 157.1221 157.3175 157.4490 157.9459 158.1385 158.3387 158.8326 159.2997 159.3610 159.9816 160.5879 160.9827 161.1723 162.1959 162.4978 163.6988 164.1513 164.1861 165.3831 165.9663 166.1729 167.1800 167.5833 168.5377 168.7309 169.9966 170.4862 170.9022 171.9316 173.1703 173.4351 175.4980 176.8096 178.1735 178.2258 178.4575 178.9691 179.7141 180.4496 182.2290 182.5558 183.4874 184.1296 185.3701 185.5224 185.8511 186.1957 186.9033 187.3224 187.9560 188.4260 188.5310 188.5879 188.6529 188.7744 188.8406 188.9700 189.2018 189.8316 190.7607 191.3244 191.6005 191.9094 192.5396 192.8458 192.9264 194.4804 194.9124 195.1010 195.1437 195.7202 196.6367 197.2425 197.3649 198.8942 200.3743 200.8490 201.1513 204.7345 205.1250 206.6202 206.8552 207.4439 207.6444 207.7821 209.7776 209.8308 210.4124 228.2495 228.4623 228.5832 232.4638 232.6625 235.1605 239.1020 241.1950 242.0180 243.8862 245.1953 246.9047 247.0696 249.4899 250.2017 619.0778 619.9365 629.2098 630.1499 631.7462 632.1448 633.0012 633.4724 634.6091 635.5600 636.9243 637.8457 638.6391 639.8927 642.0573 642.8737 646.0693 647.3318 648.2112 649.5701 655.7813 656.8512 895.4941 1197.9149 1205.5021 1208.4874 1211.8437 1216.8101 1555.6250 1555.9013 1560.0142 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 F F F O 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 H H H H H H H H H H H H H H H H H H H H -0.171936 -0.169408 -0.157035 -0.308140 -0.294968 -0.263910 -0.295662 -0.355214 -0.280489 -0.043902 0.102946 0.004958 0.183831 0.235529 -0.092033 0.015129 -0.182641 0.097099 -0.163623 -0.314686 -0.209202 -0.260349 0.209496 -0.142800 -0.186287 0.484186 -0.131069 -0.094045 0.163181 -0.127055 0.574604 0.134184 0.103693 0.088769 0.076518 0.112018 0.123362 0.107695 0.090630 0.108470 0.098395 0.085509 0.096548 0.084501 0.132354 0.125844 0.128653 0.126673 0.112241 0.115030 0.122410 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 F F F O 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 H H H H H H H H H H H H H H H H H H H H 9.1719 9.1694 9.1570 8.3081 8.2950 8.2639 8.2957 8.3552 7.2805 6.0439 5.8971 5.9950 5.8162 5.7645 6.0920 5.9849 6.1826 5.9029 6.1636 6.3147 6.2092 6.2603 5.7905 6.1428 6.1863 5.5158 6.1311 6.0940 5.8368 6.1271 5.4254 0.8658 0.8963 0.9112 0.9235 0.8880 0.8766 0.8923 0.9094 0.8915 0.9016 0.9145 0.9035 0.9155 0.8676 0.8742 0.8713 0.8733 0.8878 0.8850 0.8776 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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3.8691 4.0126 4.3585 4.0645 4.0336 3.8525 3.8870 4.6344 1.0274 1.0422 1.0307 1.0047 1.0048 0.9912 1.0030 1.0078 0.9995 0.9983 1.0027 1.0049 1.0061 1.0089 1.0153 1.0078 1.0080 0.9932 0.9933 0.9945 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 1.1221 1.1263 1.1747 0.8837 1.1106 0.8935 1.0071 1.2163 0.8904 0.8100 1.1776 1.9867 1.3021 1.6419 1.2791 1.1701 1.1754 1.3453 1.2030 1.5755 0.8993 0.9140 1.6319 0.9265 1.5773 1.2488 0.9595 0.9420 0.9305 1.0039 1.0196 0.9923 0.9942 0.9895 0.9943 0.9937 0.9670 0.9899 0.9880 0.9945 1.3382 1.3964 1.4180 0.9698 1.4644 0.9701 1.4708 0.9647 1.4294 0.9684 0.9806 0.9812 0.9827 0 30 1 30 2 30 3 13 3 25 4 17 4 22 5 25 5 29 6 28 6 30 7 25 8 10 8 12 9 10 9 13 9 14 10 16 11 12 11 13 11 19 12 18 14 17 14 31 15 16 15 17 15 20 16 32 18 21 18 33 18 34 19 35 19 36 19 37 20 38 20 39 20 40 21 41 21 42 21 43 22 23 22 24 23 26 23 44 24 27 24 45 26 28 26 46 27 28 27 47 29 48 29 49 29 50 -0.024987560 -1581.026611210622 -65.46678 64.53250 -0.93428 8.40104 -7.57357 0.82746 -6.66346 6.32562 -0.33784 1.29294 3.28640