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:4.6575,1.6236,-.4184;4.0571,1.4009,1.6259;6.1496,1.4184,1.1231;-1.2389,1.8768,.1322;.3467,-2.8349,-.9202;.0917,3.1537,-.95;5.0089,-.327,.5898;-1.8996,2.6677,-1.8769;-4.5088,-.6357,.4179;-2.1592,-.3048,-.0334;-3.2999,-1.1232,.0713;-3.5623,1.568,.5988;-4.6428,.6342,.6761;-2.3491,1.0679,.2258;-.9159,-.8711,-.373;-1.9648,-3.0649,-.5343;-3.1677,-2.502,-.2008;-.8299,-2.2173,-.6013;-6.0123,1.1262,1.065;-3.7733,3.022,.8874;-1.8257,-4.5296,-.8148;-7.0992,.0677,1.0152;1.508,-2.2281,-.5369;2.4003,-1.8059,-1.5078;1.7961,-2.0515,.8106;-1.0956,2.5832,-.999;3.5766,-1.1727,-1.133;2.9636,-1.413,1.1851;3.8372,-.9629,.2087;.4482,3.948,-2.0744;4.9591,1.0077,.7264;-.0372,-.2434,-.4315;-4.0576,-3.114,-.1267;-5.9608,1.5517,2.0736;-6.2827,1.9667,.4174;-2.8417,3.5328,1.1217;-4.2222,3.5293,.0309;-4.4398,3.166,1.7365;-2.7848,-5.033,-.7075;-1.4639,-4.7123,-1.8274;-1.1186,-5.0059,-.1347;-6.8847,-.7574,1.6917;-8.0566,.5035,1.3008;-7.2009,-.3515,.0157;2.1706,-1.9624,-2.5532;1.1,-2.3962,1.5638;4.2802,-.841,-1.8842;3.195,-1.2702,2.2317;1.4442,4.3264,-1.8643;-.2384,4.7837,-2.2098;.469,3.3581,-2.9907; 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 3129.3906396028 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 4.451e-06 Time for diagonalization 0.332 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.319 sec Total time needed 0.660 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:4.6575,1.6236,-.4184;4.0571,1.4009,1.6259;6.1496,1.4184,1.1231;-1.2389,1.8768,.1322;.3467,-2.8349,-.9202;.0917,3.1537,-.95;5.0089,-.327,.5898;-1.8996,2.6677,-1.8769;-4.5088,-.6357,.4179;-2.1592,-.3048,-.0334;-3.2999,-1.1232,.0713;-3.5623,1.568,.5988;-4.6428,.6342,.6761;-2.3491,1.0679,.2258;-.9159,-.8711,-.373;-1.9648,-3.0649,-.5343;-3.1676,-2.502,-.2008;-.8299,-2.2173,-.6013;-6.0123,1.1262,1.065;-3.7733,3.022,.8874;-1.8257,-4.5296,-.8148;-7.0992,.0677,1.0152;1.508,-2.2281,-.5369;2.4003,-1.8059,-1.5078;1.7961,-2.0515,.8106;-1.0956,2.5832,-.999;3.5766,-1.1727,-1.133;2.9636,-1.413,1.1851;3.8372,-.9629,.2087;.4482,3.948,-2.0744;4.9591,1.0077,.7264;-.0372,-.2434,-.4315;-4.0576,-3.114,-.1267;-5.9608,1.5517,2.0736;-6.2827,1.9667,.4174;-2.8417,3.5328,1.1217;-4.2222,3.5293,.0309;-4.4398,3.166,1.7365;-2.7848,-5.033,-.7075;-1.4639,-4.7123,-1.8274;-1.1186,-5.0059,-.1347;-6.8847,-.7574,1.6917;-8.0566,.5035,1.3008;-7.2009,-.3515,.0157;2.1706,-1.9624,-2.5532;1.1,-2.3962,1.5638;4.2802,-.841,-1.8842;3.195,-1.2702,2.2317;1.4442,4.3264,-1.8643;-.2384,4.7837,-2.2098;.469,3.3581,-2.9907; 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:4.6575,1.6236,-.4184;4.0571,1.4009,1.6259;6.1496,1.4184,1.1231;-1.2389,1.8768,.1322;.3467,-2.8349,-.9202;.0917,3.1537,-.95;5.0089,-.327,.5898;-1.8996,2.6677,-1.8769;-4.5088,-.6357,.4179;-2.1592,-.3048,-.0334;-3.2999,-1.1232,.0713;-3.5623,1.568,.5988;-4.6428,.6342,.6761;-2.3491,1.0679,.2258;-.9159,-.8711,-.373;-1.9648,-3.0649,-.5343;-3.1677,-2.502,-.2008;-.8299,-2.2173,-.6013;-6.0123,1.1262,1.065;-3.7733,3.022,.8874;-1.8257,-4.5296,-.8148;-7.0992,.0677,1.0152;1.508,-2.2281,-.5369;2.4003,-1.8059,-1.5078;1.7961,-2.0515,.8106;-1.0956,2.5832,-.999;3.5766,-1.1727,-1.133;2.9636,-1.413,1.1851;3.8372,-.9629,.2087;.4482,3.948,-2.0744;4.9591,1.0077,.7264;-.0372,-.2434,-.4315;-4.0576,-3.114,-.1267;-5.9608,1.5517,2.0736;-6.2827,1.9667,.4174;-2.8417,3.5328,1.1217;-4.2222,3.5293,.0309;-4.4398,3.166,1.7365;-2.7848,-5.033,-.7075;-1.4639,-4.7123,-1.8274;-1.1186,-5.0059,-.1347;-6.8847,-.7574,1.6917;-8.0566,.5035,1.3008;-7.2009,-.3515,.0157;2.1706,-1.9624,-2.5532;1.1,-2.3962,1.5638;4.2802,-.841,-1.8842;3.195,-1.2702,2.2317;1.4442,4.3264,-1.8643;-.2384,4.7837,-2.2098;.469,3.3581,-2.9907; -1581.00165088 3129.39063960 -4710.39229048 -8387.73478629 3677.34249581 -3155.85535848 1574.85370760 2.00390382 113.000041859177 113.000041859177 226.000083718354 -144.867616045558 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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15.9684 16.0869 16.1993 16.2150 16.2737 16.4706 16.5573 16.6497 16.7168 16.9623 17.0509 17.1945 17.2443 17.4457 17.5572 17.7327 17.9302 17.9817 18.0736 18.2244 18.3359 18.5060 18.6745 18.7373 18.9204 19.0910 19.1723 19.2327 19.3826 19.4373 19.5998 19.7688 19.8612 19.9622 20.0638 20.1471 20.2033 20.2563 20.3493 20.6432 20.6780 20.7898 20.8963 21.0420 21.1578 21.2084 21.3311 21.4786 21.6834 21.7414 22.0451 22.1809 22.1912 22.3787 22.4273 22.5491 22.6110 22.8600 23.0218 23.0835 23.1637 23.3335 23.4461 23.5225 23.6131 23.7103 23.9416 24.0069 24.1053 24.3053 24.3712 24.4660 24.5659 24.6859 24.7645 24.9163 25.0712 25.1306 25.3544 25.4026 25.4335 25.5750 25.7606 25.8697 25.9111 25.9839 26.2423 26.2903 26.4225 26.4726 26.6421 26.7515 26.7891 27.0119 27.0968 27.4241 27.5000 27.6298 27.7219 27.7825 27.8849 28.0212 28.1180 28.2268 28.3616 28.4592 28.5598 28.5738 28.6887 28.9062 28.9886 29.0015 29.3225 29.3541 29.5391 29.6042 29.8244 29.8788 30.0094 30.0807 30.2100 30.2877 30.6182 30.7067 30.8026 30.9701 31.1281 31.1975 31.3585 31.3942 31.5129 31.6781 31.8337 31.9267 32.0153 32.0204 32.1509 32.3384 32.5709 32.7114 32.7737 32.9100 32.9663 33.1024 33.2976 33.4281 33.4633 33.7966 33.9131 34.1169 34.1810 34.4187 34.4587 34.8047 34.8832 34.9827 35.1458 35.4249 35.4600 35.7058 35.7674 35.9547 36.0090 36.1284 36.1858 36.2678 36.5396 36.9568 37.0309 37.1263 37.1894 37.4118 37.6023 37.7721 37.8949 38.1032 38.2315 38.4085 38.5325 38.6417 38.8179 38.9339 39.0099 39.2548 39.3488 39.6662 39.7803 39.8717 39.9594 40.1124 40.2606 40.4886 40.6248 40.8759 40.9650 41.0062 41.1298 41.1691 41.3364 41.5573 41.6816 41.8708 41.9320 42.1042 42.2502 42.4322 42.5045 42.8531 42.9104 42.9925 43.1036 43.1988 43.3029 43.3281 43.3900 43.5100 43.7361 43.7392 43.8807 43.9451 44.0244 44.3596 44.4289 44.5269 44.6216 44.7623 44.8003 44.9220 44.9581 45.2684 45.4021 45.6413 45.6652 45.8360 46.0415 46.1249 46.3324 46.4479 46.5031 46.6546 46.8586 46.9147 47.0386 47.2064 47.4381 47.4647 47.5781 47.6635 47.8954 48.0888 48.3643 48.4783 48.6918 48.8188 48.9301 49.1360 49.3208 49.5626 49.8122 49.8582 50.1229 50.2646 50.4679 50.6064 50.9098 50.9832 51.2194 51.4717 51.7053 52.0457 52.2837 52.5383 52.6722 52.7647 52.9822 53.1949 53.7640 54.0433 54.3205 54.4479 54.5501 54.7091 54.7508 54.9455 55.2664 55.3121 55.8167 55.9060 55.9657 56.0652 56.2328 56.3148 56.5203 56.8965 56.9173 57.2038 57.3858 57.6062 57.7767 57.8611 58.4297 58.5269 58.7706 58.9018 58.9881 59.2948 59.5480 59.7270 59.8017 60.0476 60.0849 60.2428 60.3068 60.4366 60.5927 61.0873 61.2746 61.4930 61.7184 61.9336 62.3814 62.4822 62.7014 62.8664 63.1616 63.3732 63.5354 63.7776 63.9417 64.1775 64.5011 64.6976 65.0289 65.1929 65.4270 65.6423 65.6816 65.8618 65.9336 66.0113 66.2822 66.3480 66.4957 66.6161 66.7409 66.9856 67.2667 67.5437 67.8972 68.1492 68.2473 68.3679 68.5852 68.7192 69.0696 69.1766 69.8215 70.1134 70.2541 70.4610 70.5686 70.8258 71.0656 71.2383 71.4035 71.6545 71.6843 71.7780 71.9225 72.0348 72.1920 72.4456 72.6927 72.8747 73.1903 73.2832 73.4977 73.8480 74.3190 74.5641 74.6524 74.8625 75.2257 75.4453 75.5232 75.6887 75.9429 76.0342 76.1664 76.2809 76.5180 76.7218 76.8635 77.0885 77.2796 77.4195 77.4395 77.5559 77.7619 77.8035 77.9907 78.1126 78.2023 78.3886 78.5044 78.6804 78.7629 78.8904 79.0588 79.0941 79.2914 79.3995 79.5861 79.6483 79.8094 79.9710 80.1592 80.3435 80.3809 80.4424 80.5060 80.6846 80.9276 81.1685 81.3226 81.4466 81.5040 81.6041 81.7162 81.8538 81.9418 81.9921 82.1588 82.2418 82.3047 82.4372 82.4674 82.6727 82.7300 82.8773 82.9693 83.0590 83.2826 83.4072 83.5408 83.7334 83.7951 84.0216 84.1073 84.2822 84.5912 84.7146 84.8387 84.8705 85.0103 85.0777 85.1690 85.3437 85.4646 85.5014 85.5932 85.6953 85.7894 85.9085 86.0097 86.1518 86.2753 86.3995 86.6269 86.7021 86.8876 86.9668 87.0328 87.1046 87.2461 87.3661 87.3799 87.6779 87.7258 87.8490 87.9846 88.2697 88.3957 88.6847 88.7023 88.7890 88.8871 88.9094 88.9804 89.0784 89.1972 89.3299 89.4915 89.5723 89.6666 89.7588 89.8962 89.9308 90.0770 90.3354 90.4135 90.5583 90.6098 90.7276 90.8589 91.0138 91.0981 91.1819 91.3059 91.3452 91.4763 91.6350 91.6659 91.9114 92.0983 92.2054 92.3365 92.3932 92.4779 92.5747 92.7999 92.9087 92.9495 93.0364 93.1743 93.3471 93.5008 93.8107 93.8627 93.9765 94.1136 94.1233 94.2044 94.4736 94.6976 94.8527 95.1325 95.2652 95.4318 95.6245 95.7775 95.8135 95.8949 96.1556 96.2392 96.2934 96.4472 96.6865 96.7861 96.8984 96.9897 97.1711 97.2501 97.3002 97.5541 97.5995 97.7571 97.9520 98.0258 98.1269 98.3325 98.4807 98.5533 98.6430 98.7748 98.8979 99.0353 99.0744 99.1692 99.3539 99.5719 99.8055 99.9689 100.0749 100.2792 100.3267 100.4926 100.5878 100.6425 100.9028 101.0599 101.3506 101.4940 101.6177 101.6911 102.0251 102.2518 102.3243 102.3805 102.4209 102.6975 102.7403 102.8339 102.9057 103.2270 103.4213 103.5113 103.6280 104.0188 104.2004 104.4969 104.6691 104.7468 104.7989 105.0987 105.2255 105.3797 105.5041 105.6308 105.7757 105.8214 106.0724 106.1021 106.3287 106.4119 106.5580 106.7421 106.8655 107.0501 107.1567 107.2961 107.4245 107.6473 107.8034 107.8680 108.0672 108.1231 108.2389 108.3788 108.5153 108.5534 108.7612 108.9936 109.1370 109.1738 109.2274 109.4191 109.7183 109.7455 109.8818 110.0789 110.1813 110.4299 110.5554 110.6905 110.7921 110.9565 111.1188 111.2416 111.3821 111.5283 111.5602 111.7604 111.9734 112.0854 112.3858 112.4421 112.6545 112.8882 112.9464 113.1656 113.3735 113.4907 113.5888 113.7558 113.8636 113.9398 114.0089 114.2436 114.3704 114.4582 114.6474 114.8722 114.9475 115.0199 115.1477 115.2296 115.2941 115.6812 115.7883 116.0485 116.1737 116.2668 116.5930 116.9540 117.0453 117.1735 117.2980 117.4001 117.6579 117.7699 117.9619 118.0537 118.0995 118.2218 118.3766 118.5534 118.5995 118.7385 119.0260 119.1051 119.2027 119.4314 119.6336 119.7629 119.8593 120.0393 120.2690 120.4867 120.5813 121.0504 121.1296 121.4902 121.7162 121.9262 121.9909 122.1839 122.6393 122.8690 123.1715 123.3885 123.6622 123.9483 124.1628 124.2457 124.5587 124.9086 125.1841 125.2005 125.4431 125.4800 125.6564 125.7082 126.0229 126.3537 126.6969 126.7829 127.1291 127.5829 127.6796 127.7845 128.1721 128.4132 128.6891 129.0698 129.1313 129.4742 129.9223 130.3034 130.3672 130.4127 130.7209 130.8001 130.9499 131.2116 131.5421 131.7919 132.0430 132.1581 132.2873 132.5745 132.8299 133.1792 133.5831 133.6351 134.1200 134.2424 134.4841 134.6116 134.9130 135.0286 135.3038 136.0130 136.3709 136.4801 136.6348 136.8800 136.9232 137.1805 137.3827 137.7759 137.9046 138.0104 138.2013 138.3673 139.0156 139.1344 139.2995 139.7632 140.1039 140.5025 140.8577 141.0052 141.0495 141.3895 141.6200 141.9192 142.0528 142.5463 142.6795 142.9865 143.1178 143.2025 143.6192 143.8113 144.1282 144.2714 144.3852 144.9888 145.3180 145.4065 145.7964 145.8339 146.1117 146.2922 146.4268 146.4870 146.8719 147.1682 147.4690 147.5173 147.6736 147.7779 147.8701 147.9910 148.1498 148.3641 148.5091 148.9260 149.0714 149.1890 149.7445 149.8610 149.9594 150.1658 150.3681 150.4604 150.7172 150.9913 151.1055 151.6556 151.8541 152.0265 152.5353 152.5972 152.8837 152.9565 153.2247 153.3445 153.4477 154.0954 154.2306 154.4670 154.6010 154.8769 155.0884 155.6519 155.9020 156.1312 156.3620 156.5305 156.8177 156.9225 157.2929 157.6309 158.1419 158.3800 158.7639 158.8765 159.0553 159.6450 160.0097 160.2676 161.2940 161.6680 161.9185 162.5560 164.0294 164.1821 164.4617 165.0257 165.8835 166.5469 166.7180 167.2085 168.4644 169.4692 170.2017 170.3954 171.0659 171.8733 173.5494 173.9523 175.5680 176.7559 177.0067 177.7813 178.5005 178.9726 179.7955 181.1703 181.9268 182.6098 183.6862 183.9893 185.4856 185.5643 185.8203 185.9131 187.1686 187.2759 187.7696 188.3012 188.3898 188.4671 188.5419 188.6554 188.6941 188.8588 189.0744 189.6804 190.9773 191.5111 191.6330 192.0518 192.4401 192.6845 192.8551 193.9775 194.8386 194.9813 195.4858 196.0753 196.2830 197.1553 198.0416 198.9399 200.2703 200.9553 202.3462 204.6469 205.2530 206.5130 206.6728 206.7876 207.6260 207.6926 209.6588 209.8851 210.2474 228.1639 228.3488 228.4892 232.3690 232.5951 235.0353 239.0138 241.0634 241.9515 243.8004 245.1378 246.7996 246.9847 249.4451 250.0776 618.6797 620.2215 629.4999 630.0204 632.1405 632.3284 633.2443 633.6232 634.3944 635.6205 636.9138 638.1371 638.9012 641.0521 642.8586 644.2018 647.5126 647.8864 648.2331 649.2901 655.5069 656.9772 896.4698 1198.2176 1205.6128 1208.2606 1211.8646 1216.3556 1555.5690 1555.9460 1560.4103 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 -0.172649 -0.167501 -0.154634 -0.310760 -0.314597 -0.262940 -0.295694 -0.353845 -0.309894 -0.023174 0.034338 -0.012379 0.189476 0.246801 -0.100424 -0.028376 -0.151808 0.168322 -0.125420 -0.285961 -0.214014 -0.240228 0.215002 -0.173326 -0.139203 0.479091 -0.115745 -0.117716 0.180053 -0.128114 0.577713 0.138822 0.103808 0.073474 0.078863 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3.8575 4.0230 3.9827 4.3632 4.0202 4.0244 3.8495 3.8887 4.6264 1.0249 1.0348 1.0023 0.9984 1.0114 0.9926 1.0008 1.0055 0.9982 1.0018 1.0128 1.0040 1.0119 1.0102 1.0029 1.0078 1.0083 0.9944 0.9933 0.9934 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 1.1199 1.1242 1.1777 0.8706 1.1114 1.0565 0.9102 1.2114 0.8911 0.8155 1.1731 1.9883 1.3454 1.5722 1.2875 1.1886 1.1997 1.3545 1.2256 1.5919 0.9294 0.9431 1.5193 0.9066 1.5833 1.2582 0.9911 0.9470 0.9488 0.9987 0.9989 0.9947 0.9912 0.9830 1.0005 0.9750 0.9818 0.9908 1.0004 0.9933 1.4410 1.3915 1.4081 0.9715 1.4310 0.9681 1.4571 0.9688 1.4383 0.9676 0.9825 0.9808 0.9811 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 -0.024748306 -1581.026399183530 -52.49631 52.64883 0.15252 -4.50073 4.75903 0.25829 -3.96664 3.87174 -0.09489 0.31461 0.79968