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 O N 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 H H H H H H H H 1 2 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 4 4 4 4 4 4 4 4 270.22009999999983 AuxInfo=1/0/N:10,11,12,20,21,22,16,17,18,19,9,3,5,6,4,7,8,13,15,14,2,1/E:(2,3)(4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:55nONCCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s5;s1s6;s4;s4;s7;s8;s9;;s14;s13;s13;s15s16;s15s17;s14;s14;s14;s3;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:1.7671,4.0768,-.5661;1.7843,1.3081,-.0061;2.1047,.112,.7478;2.5593,-1.0745,-.0988;.9914,2.2331,.7783;2.9582,1.9759,-.5312;.6093,3.4496,-.0473;2.5623,3.1999,-1.3431;1.5542,-1.4359,-1.2084;2.8657,-2.2525,.8184;-.1511,4.4703,.7702;3.7695,3.9726,-1.8275;.1562,-1.7081,-.7268;-3.89,-2.3911,.774;-2.4726,-2.1833,.2505;-.2326,-2.9627,-.271;-.8046,-.6969,-.7022;-1.5176,-3.1952,.2095;-2.0832,-.9283,-.2243;-4.1319,-3.826,1.2388;-4.8944,-2.0701,-.34;-4.1337,-1.4524,1.9623;1.2075,-.1839,1.3001;2.8745,.3167,1.5128;3.4939,-.8137,-.6072;1.5227,2.5656,1.689;.0788,1.7284,1.1062;3.5111,1.295,-1.1821;3.6485,2.2813,.2771;-.0249,3.1101,-.8819;1.9803,2.8559,-2.2126;1.5307,-.6233,-1.9369;1.9375,-2.3124,-1.7384;1.991,-2.5628,1.3937;3.6489,-1.9946,1.5343;3.2152,-3.118,.2528;-.4351,5.3314,.1638;-1.0671,4.0301,1.1658;.4419,4.8278,1.6141;4.3949,3.3417,-2.4599;3.4716,4.8392,-2.4193;4.3803,4.3231,-.9934;.4739,-3.7848,-.2942;-.5427,.291,-1.0609;-1.7596,-4.1925,.5522;-2.7893,-.106,-.2261;-5.1559,-3.9282,1.603;-3.4685,-4.1138,2.0567;-4.003,-4.5492,.4311;-4.812,-1.0381,-.684;-5.9181,-2.2136,.0134;-4.7483,-2.7202,-1.2051;-3.4415,-1.6594,2.781;-5.1486,-1.5767,2.3469;-4.0163,-.4031,1.6869; 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 1441 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 1144 ENuc 1902.4446900816 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 4.866e-06 Time for diagonalization 0.459 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.216 sec Total time needed 0.681 sec 8 7 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 1 1 1 1 1 1 1 1 270.22009999999983 AuxInfo=1/0/N:10,11,12,20,21,22,16,17,18,19,9,3,5,6,4,7,8,13,15,14,2,1/E:(2,3)(4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:55nONCCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s5;s1s6;s4;s4;s7;s8;s9;;s14;s13;s13;s15s16;s15s17;s14;s14;s14;s3;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:1.7671,4.0768,-.5661;1.7843,1.3081,-.0061;2.1047,.112,.7478;2.5593,-1.0745,-.0988;.9914,2.2331,.7783;2.9582,1.9759,-.5312;.6093,3.4496,-.0473;2.5623,3.1999,-1.3431;1.5542,-1.4359,-1.2084;2.8657,-2.2525,.8184;-.1511,4.4703,.7702;3.7695,3.9726,-1.8275;.1562,-1.7081,-.7268;-3.89,-2.3911,.774;-2.4726,-2.1833,.2505;-.2326,-2.9627,-.271;-.8046,-.6969,-.7022;-1.5176,-3.1952,.2095;-2.0832,-.9283,-.2243;-4.1319,-3.826,1.2388;-4.8944,-2.0701,-.34;-4.1337,-1.4524,1.9623;1.2075,-.1839,1.3001;2.8745,.3167,1.5128;3.4939,-.8137,-.6072;1.5227,2.5656,1.689;.0788,1.7284,1.1062;3.5111,1.295,-1.1821;3.6485,2.2813,.2771;-.0249,3.1101,-.8819;1.9803,2.8559,-2.2126;1.5307,-.6233,-1.9369;1.9375,-2.3124,-1.7384;1.991,-2.5628,1.3937;3.6489,-1.9946,1.5343;3.2152,-3.118,.2528;-.4351,5.3314,.1638;-1.0671,4.0301,1.1658;.4419,4.8278,1.6141;4.3949,3.3417,-2.4599;3.4716,4.8392,-2.4193;4.3803,4.3231,-.9934;.4739,-3.7848,-.2942;-.5427,.291,-1.0609;-1.7596,-4.1925,.5522;-2.7893,-.106,-.2261;-5.1559,-3.9282,1.603;-3.4685,-4.1138,2.0567;-4.003,-4.5492,.4311;-4.812,-1.0381,-.684;-5.9181,-2.2136,.0134;-4.7483,-2.7202,-1.2051;-3.4415,-1.6594,2.781;-5.1486,-1.5767,2.3469;-4.0163,-.4031,1.6869; 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 "1-OCTANOL" 270.22009999999983 AuxInfo=1/0/N:10,11,12,20,21,22,16,17,18,19,9,3,5,6,4,7,8,13,15,14,2,1/E:(2,3)(4,5,6)(7,8)(9,10)(13,14)(16,17)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:55nONCCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s5;s1s6;s4;s4;s7;s8;s9;;s14;s13;s13;s15s16;s15s17;s14;s14;s14;s3;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:1.7671,4.0768,-.5661;1.7843,1.3081,-.0061;2.1047,.112,.7478;2.5593,-1.0745,-.0988;.9914,2.2331,.7783;2.9582,1.9759,-.5312;.6093,3.4496,-.0473;2.5623,3.1999,-1.3431;1.5542,-1.4359,-1.2084;2.8657,-2.2525,.8184;-.1511,4.4703,.7702;3.7695,3.9726,-1.8275;.1562,-1.7081,-.7268;-3.89,-2.3911,.774;-2.4726,-2.1833,.2505;-.2326,-2.9627,-.271;-.8046,-.6969,-.7022;-1.5176,-3.1952,.2095;-2.0832,-.9283,-.2243;-4.1319,-3.826,1.2388;-4.8944,-2.0701,-.34;-4.1337,-1.4524,1.9623;1.2075,-.1839,1.3001;2.8745,.3167,1.5128;3.4939,-.8137,-.6072;1.5227,2.5656,1.689;.0788,1.7284,1.1062;3.5111,1.295,-1.1821;3.6485,2.2813,.2771;-.0249,3.1101,-.8819;1.9803,2.8559,-2.2126;1.5307,-.6233,-1.9369;1.9375,-2.3124,-1.7384;1.991,-2.5628,1.3937;3.6489,-1.9946,1.5343;3.2152,-3.118,.2528;-.4351,5.3314,.1638;-1.0671,4.0301,1.1658;.4419,4.8278,1.6141;4.3949,3.3417,-2.4599;3.4716,4.8392,-2.4193;4.3803,4.3231,-.9934;.4739,-3.7848,-.2942;-.5427,.291,-1.0609;-1.7596,-4.1925,.5522;-2.7893,-.106,-.2261;-5.1559,-3.9282,1.603;-3.4685,-4.1138,2.0567;-4.003,-4.5492,.4311;-4.812,-1.0381,-.684;-5.9181,-2.2136,.0134;-4.7483,-2.7202,-1.2051;-3.4415,-1.6594,2.781;-5.1486,-1.5767,2.3469;-4.0163,-.4031,1.6869; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3202 GEPOL Volume 2335.6595 GEPOL Surface-area 1350.0439 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.0s -912.09384299 1902.44469008 -2814.53853307 -5015.16505559 2200.62652253 -0.01559626 -1819.66957520 907.57573221 2.00497822 83.999967645029 83.999967645029 167.999935290059 -93.058909106559 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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8.5434 8.6415 8.7550 8.9803 9.0853 9.1320 9.3826 9.4522 9.6917 9.8135 9.8787 10.0848 10.1463 10.2269 10.2876 10.5010 10.6597 10.8259 10.8712 11.0168 11.0884 11.2296 11.3241 11.3582 11.4733 11.6335 11.7591 11.8443 12.0093 12.1256 12.2203 12.2865 12.3725 12.5191 12.6347 12.7167 12.9050 12.9290 13.0072 13.1832 13.3515 13.3700 13.4762 13.5380 13.6449 13.7206 13.7871 13.8974 14.0156 14.1081 14.1792 14.2729 14.4000 14.5287 14.5747 14.6577 14.7188 14.7295 14.7850 14.8005 14.9156 14.9542 15.0154 15.0212 15.1210 15.1507 15.2106 15.2996 15.3199 15.5114 15.5538 15.6886 15.7794 15.7914 15.8477 15.9573 16.0914 16.1495 16.2082 16.3450 16.4989 16.5933 16.7519 16.8316 16.8930 17.1530 17.2472 17.3598 17.5796 17.8150 17.8294 18.0893 18.1668 18.2512 18.4356 18.4403 18.6740 18.6995 18.9812 19.0574 19.2326 19.3306 19.3651 19.7848 19.9814 20.2215 20.3977 20.5644 20.6882 20.9717 21.1239 21.2995 21.5165 21.6269 21.7698 21.9510 22.1101 22.2658 22.4283 22.5046 22.8285 22.9490 23.0967 23.1389 23.2674 23.4508 23.5352 23.7718 23.9347 23.9436 24.1855 24.4464 24.4828 24.6969 24.7676 24.9161 24.9675 25.1626 25.2017 25.3779 25.4430 25.5539 25.6174 25.7007 25.8745 26.1273 26.3734 26.6509 26.8034 26.9027 27.0803 27.2312 27.3248 27.5114 27.6655 27.8003 27.8551 27.9680 28.0903 28.1725 28.3358 28.3601 28.5108 28.6256 28.7660 28.8632 29.0085 29.2210 29.2626 29.3559 29.4177 29.5045 29.7778 29.8412 29.9253 30.0893 30.1950 30.3563 30.5168 30.6363 30.6997 30.8756 31.1609 31.2686 31.3671 31.4525 31.4861 31.8014 31.8250 32.0112 32.1112 32.1791 32.3663 32.4874 32.5551 32.8286 33.0330 33.0918 33.2530 33.3619 33.5093 33.6357 33.7129 33.8447 33.9774 34.0951 34.2518 34.3258 34.4743 34.4995 34.7531 34.8842 34.9893 35.0851 35.1970 35.2969 35.3958 35.7339 35.8304 35.9032 35.9951 36.3069 36.3897 36.5790 36.6090 36.9818 37.0543 37.2080 37.3547 37.5401 37.5523 37.6843 37.9779 38.0693 38.2192 38.3237 38.3978 38.4672 38.6373 38.7532 38.8201 38.8715 38.9748 39.1729 39.3172 39.4013 39.5595 39.6711 39.8744 40.2089 40.2855 40.3479 40.4913 40.5472 40.8137 40.8910 41.0518 41.1652 41.2625 41.4185 41.4838 41.5416 41.6070 41.7060 41.9089 42.0836 42.2309 42.2674 42.3712 42.5694 42.6371 42.6770 42.8107 43.0860 43.1443 43.2441 43.3116 43.4581 43.5092 43.6446 43.7389 43.8742 43.9251 44.1665 44.2251 44.2962 44.3546 44.4906 44.5990 44.6977 44.7999 44.9074 45.0001 45.1194 45.2858 45.4291 45.4969 45.6791 45.8026 45.9255 46.0447 46.2524 46.4862 46.5746 46.7657 46.9648 47.0669 47.1379 47.3355 47.4204 47.6056 47.6528 47.7455 47.9646 48.0499 48.2393 48.4172 48.5182 48.7239 48.9904 49.1258 49.4422 49.5013 49.9458 50.3304 50.4907 50.6049 50.7253 50.8316 50.9650 51.3097 51.3551 51.4734 51.7578 52.3391 52.5327 52.8292 53.0241 53.2238 53.5630 53.7407 54.1256 54.2566 54.6548 54.9348 55.1891 55.2994 55.6066 55.8636 56.2011 56.3928 56.5417 57.1930 57.4434 57.9260 57.9777 58.1922 58.5858 58.8682 59.0075 59.0690 59.4533 59.6124 59.7223 59.8374 59.9838 60.5278 60.7644 60.8129 60.9488 61.1131 61.6960 61.7464 62.0626 62.4139 62.4811 62.6390 62.6871 63.1896 63.3347 63.3742 63.6668 63.9565 64.4135 64.4607 64.6054 64.7967 65.2660 65.3617 65.6430 66.1425 66.3706 67.0521 67.1884 67.3438 67.7452 68.3640 68.4933 68.8357 69.1598 69.2608 69.4818 69.5711 69.8743 70.2164 70.4473 70.5762 70.7565 70.9312 71.2011 71.2508 71.6396 71.9415 72.1301 72.2501 72.4205 72.6164 72.8520 72.9818 73.0373 73.2986 73.4556 73.6860 73.8350 74.2164 74.4264 74.4929 74.8524 74.9757 75.4364 75.5816 75.6067 75.8923 75.9742 76.5177 76.6985 77.0113 77.0904 77.2788 77.5108 77.5307 77.6345 77.8851 78.0247 78.2717 78.4548 78.5960 78.7418 78.8619 78.9368 79.1070 79.2859 79.4022 79.5097 79.6585 79.7368 79.8943 80.0661 80.1047 80.3109 80.3724 80.5735 80.6763 80.8722 81.0687 81.1147 81.2862 81.4551 81.6258 81.7327 81.8887 81.9924 82.1252 82.1568 82.5229 82.6402 82.7858 82.9326 83.0833 83.1400 83.2890 83.4171 83.5521 83.7115 83.8943 84.0097 84.0423 84.2249 84.2594 84.3956 84.5380 84.8339 84.9046 85.0165 85.2734 85.3289 85.4004 85.5346 85.7738 85.8485 85.9406 86.0547 86.2520 86.3016 86.3421 86.4235 86.5018 86.6948 86.7704 86.9920 87.0731 87.2431 87.3496 87.4661 87.5706 87.6078 87.7255 87.8908 88.0739 88.1714 88.2870 88.4604 88.5185 88.8313 88.8894 88.9808 89.0988 89.3279 89.3783 89.5546 89.6351 89.8145 89.9343 89.9683 90.1956 90.3239 90.3864 90.6874 90.8713 90.9342 91.1120 91.3443 91.3811 91.5400 91.6153 91.7386 91.9265 92.0272 92.2688 92.3792 92.6875 92.7905 92.8530 93.0799 93.2027 93.3064 93.4068 93.4718 93.5554 93.6320 93.8663 94.1112 94.1450 94.2910 94.3973 94.5414 94.6214 94.6859 94.7161 94.8651 95.0352 95.2776 95.3524 95.3822 95.4899 95.5580 95.6543 95.7682 96.0023 96.1144 96.1912 96.4129 96.5289 96.7483 96.8955 96.9918 97.0771 97.3150 97.3917 97.5005 97.7870 97.9144 97.9947 98.1681 98.3034 98.4351 98.5947 98.7300 98.7834 98.9381 99.0233 99.2362 99.3328 99.5734 99.6962 99.8385 99.9166 99.9471 100.0541 100.1853 100.4150 100.4571 100.5683 100.7785 101.0218 101.1335 101.2649 101.4115 101.5866 101.6774 101.8784 102.0941 102.2016 102.4730 102.6196 102.6706 103.1205 103.2024 103.4373 103.4858 103.6021 103.7510 103.8503 103.9851 104.0207 104.0797 104.2388 104.4193 104.6958 104.8359 104.8597 105.1790 105.3004 105.4759 105.5306 105.8237 105.8493 105.9052 106.1767 106.3786 106.3880 106.4628 106.6715 106.8255 106.9374 107.0808 107.1872 107.3157 107.3906 107.4925 107.6043 107.8902 108.2605 108.3097 108.5107 108.6986 108.8425 108.9664 109.1954 109.2527 109.4528 109.4901 109.6961 109.8019 109.9423 110.0552 110.3422 110.4722 110.5868 110.7405 110.7917 110.8845 111.1031 111.3474 111.5159 111.5501 111.6371 111.7562 111.9084 112.1502 112.1847 112.3196 112.5372 112.6933 112.8019 112.9103 113.0007 113.1144 113.2938 113.3656 113.4644 113.7100 114.0728 114.1594 114.3033 114.3855 114.6816 114.8348 115.0403 115.1666 115.2218 115.3752 115.4735 115.5670 115.7098 115.8212 115.8997 116.0386 116.0530 116.2261 116.2742 116.3760 116.4155 116.4697 116.5662 116.7675 116.8130 116.9282 117.2083 117.2781 117.4382 117.5166 117.6848 117.8184 117.8607 117.9305 118.0444 118.0979 118.2773 118.3739 118.4977 118.7284 118.8481 119.0443 119.1869 119.3099 119.3539 119.4632 119.5365 119.7640 119.8693 120.1223 120.1623 120.3502 120.5471 120.6292 120.7814 120.8964 121.0284 121.2896 121.4957 121.5167 121.7426 121.9937 122.1069 122.2232 122.4638 122.6485 122.7513 122.8442 123.0758 123.2343 123.3841 123.7974 123.8596 123.9713 124.0257 124.3302 124.4858 124.7582 124.9549 125.0501 125.2769 125.3411 125.3789 125.5636 125.7265 126.0098 126.1983 126.4767 126.9672 127.0758 127.2165 127.6279 127.7525 127.8449 128.2520 128.3384 128.4648 129.0182 129.1396 129.2345 129.3607 129.4356 129.6078 129.7183 129.9224 130.1286 130.4093 130.5573 130.7406 130.8169 131.2263 131.3269 131.3855 131.4783 131.6074 131.9519 132.0641 132.2250 132.3252 132.4555 132.6639 132.8160 133.0355 133.2354 133.3526 133.4942 133.7311 133.8835 133.9712 134.0762 134.2076 134.2671 134.3947 134.5355 134.8235 134.9006 135.1340 135.2331 135.4004 135.6257 135.7642 136.4455 136.5906 136.8508 137.0209 137.1839 137.4094 137.5534 137.8928 138.3101 138.4057 138.7816 139.0134 139.1735 139.4516 139.7172 140.0269 140.1353 140.3467 140.6145 140.8442 141.3772 141.4715 141.7950 141.8740 141.9473 142.1248 142.5516 142.7224 142.9582 143.0264 143.4547 143.7695 144.0898 144.6906 145.0175 145.1181 145.2659 145.4020 145.6318 145.7915 145.9882 146.0625 146.2346 146.4622 146.6860 146.8902 147.1317 147.2541 147.4855 147.6027 147.7798 147.8925 148.2268 148.4825 148.5510 148.7056 148.8317 148.8954 149.1908 149.2488 149.4149 149.4622 149.6116 149.7640 149.8675 150.1031 150.3101 150.4008 150.4929 150.5849 150.7511 150.9116 151.1304 151.6085 152.0096 152.2082 152.2821 152.4994 152.5647 152.8892 153.0105 153.2946 153.5372 153.8111 154.1533 154.2467 154.3196 154.7652 154.8551 154.9460 155.2413 155.4780 155.6771 155.8182 156.1263 156.8428 156.9210 157.2813 157.3576 157.6016 157.7726 158.1561 158.1682 158.4069 158.4897 158.6033 158.6683 158.7645 159.1799 159.3916 159.4143 159.5995 159.9131 159.9604 160.2646 160.3818 160.4282 160.8491 161.0111 161.3876 161.8904 162.2075 162.4079 163.2879 164.0723 164.4306 165.4807 165.7968 165.8782 168.3621 168.6879 169.2531 172.8624 173.6741 175.2432 175.5720 176.1494 181.4062 187.9418 192.5808 195.2014 205.0800 206.7731 621.7476 627.6497 629.2882 633.5004 635.5020 636.2619 637.4172 637.6809 639.2006 641.5415 643.1604 643.8890 644.8953 646.2360 647.3853 647.8022 648.4050 648.7234 651.8871 659.1374 901.2107 1214.6268 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 O N 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 H H H H H H H H -0.384444 -0.193174 -0.173893 0.135541 -0.132084 -0.125777 0.165754 0.158946 -0.133394 -0.351981 -0.286292 -0.283830 0.049087 0.325700 -0.115581 -0.236381 -0.266733 -0.142556 -0.166117 -0.356759 -0.326529 -0.326543 0.099797 0.095122 0.048006 0.087068 0.097189 0.099932 0.072020 0.059018 0.055619 0.091979 0.102152 0.089904 0.097543 0.098076 0.095079 0.086582 0.084694 0.085852 0.094917 0.084486 0.144318 0.132951 0.142502 0.137438 0.098539 0.100411 0.099897 0.095935 0.095345 0.101456 0.101289 0.095681 0.096242 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 O N 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 H H H H H H H H 8.3844 7.1932 6.1739 5.8645 6.1321 6.1258 5.8342 5.8411 6.1334 6.3520 6.2863 6.2838 5.9509 5.6743 6.1156 6.2364 6.2667 6.1426 6.1661 6.3568 6.3265 6.3265 0.9002 0.9049 0.9520 0.9129 0.9028 0.9001 0.9280 0.9410 0.9444 0.9080 0.8978 0.9101 0.9025 0.9019 0.9049 0.9134 0.9153 0.9141 0.9051 0.9155 0.8557 0.8670 0.8575 0.8626 0.9015 0.8996 0.9001 0.9041 0.9047 0.8985 0.8987 0.9043 0.9038 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3844 -0.1932 -0.1739 0.1355 -0.1321 -0.1258 0.1658 0.1589 -0.1334 -0.3520 -0.2863 -0.2838 0.0491 0.3257 -0.1156 -0.2364 -0.2667 -0.1426 -0.1661 -0.3568 -0.3265 -0.3265 0.0998 0.0951 0.0480 0.0871 0.0972 0.0999 0.0720 0.0590 0.0556 0.0920 0.1022 0.0899 0.0975 0.0981 0.0951 0.0866 0.0847 0.0859 0.0949 0.0845 0.1443 0.1330 0.1425 0.1374 0.0985 0.1004 0.0999 0.0959 0.0953 0.1015 0.1013 0.0957 0.0962 1.9799 2.7990 3.9079 3.7210 3.8425 3.8809 3.9060 3.9152 3.8419 3.9639 3.9485 3.9484 3.5190 3.6349 3.7467 3.9916 3.9878 3.8962 3.9886 3.9275 3.9170 3.9177 0.9937 1.0152 1.0185 1.0216 1.0079 1.0048 1.0237 1.0118 1.0150 1.0182 1.0051 0.9969 1.0080 1.0025 1.0082 1.0049 1.0114 1.0055 1.0086 1.0110 0.9991 1.0345 0.9985 1.0032 1.0075 1.0011 1.0011 1.0047 1.0039 1.0037 1.0040 1.0039 1.0043 1.9799 2.7990 3.9079 3.7210 3.8425 3.8809 3.9060 3.9152 3.8419 3.9639 3.9485 3.9484 3.5190 3.6349 3.7467 3.9916 3.9878 3.8962 3.9886 3.9275 3.9170 3.9177 0.9937 1.0152 1.0185 1.0216 1.0079 1.0048 1.0237 1.0118 1.0150 1.0182 1.0051 0.9969 1.0080 1.0025 1.0082 1.0049 1.0114 1.0055 1.0086 1.0110 0.9991 1.0345 0.9985 1.0032 1.0075 1.0011 1.0011 1.0047 1.0039 1.0037 1.0040 1.0039 1.0043 -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 -0.0000 0.9885 0.9931 0.9224 0.9073 0.9407 0.9196 1.0062 1.0056 0.9176 0.9104 1.0097 0.9399 0.9885 1.0033 0.9438 0.9903 0.9894 0.9451 1.0017 0.9451 1.0029 0.8558 1.0225 1.0251 0.9865 0.9991 1.0055 0.9981 0.9876 0.9913 0.9874 0.9982 0.9901 1.3611 1.3108 0.9258 0.9037 0.9162 0.9165 1.3530 1.3531 1.4882 0.9946 1.5326 0.9894 0.9696 0.9761 0.9964 0.9978 0.9982 0.9886 0.9911 0.9911 0.9909 0.9909 0.9886 0 6 0 7 1 2 1 4 1 5 2 3 2 22 2 23 3 8 3 9 3 24 4 6 4 25 4 26 5 7 5 27 5 28 6 10 6 29 7 11 7 30 8 12 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 11 39 11 40 11 41 12 15 12 16 13 14 13 19 13 20 13 21 14 17 14 18 15 17 15 42 16 18 16 43 17 44 18 45 19 46 19 47 19 48 20 49 20 50 20 51 21 52 21 53 21 54 -0.027884777 -912.121727763266 -3.22161 3.31207 0.09046 -0.80052 0.25464 -0.54588 5.30410 -5.10920 0.19489 0.58664 1.49112