Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 9-May-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 72 73 346 (5D, 7F) def2SVP 99 99 C1[X(C10H16BF2N2O4)] C1[X(C10H16BF2N2O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 260.9258064 0 2 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4NNCHHHCHHHHC3HC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;s6;;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.2331,-1.0793,.7814;-2.46,-1.4871,-1.0432;-3.1607,-.62,-.2677;-2.6954,-1.922,-2.0093;-4.1341,-.1618,-.414;-.0301,-1.0043,1.8143;-1.288,-1.7615,-.3811;-2.3881,-.378,.8476;-2.7016,.5723,1.8979;-3.715,.9581,1.7339;-2.6459,.0858,2.8791;-1.9812,1.4017,1.8712;-.189,-2.5435,-.9264;-.5498,-3.076,-1.8143;.639,-1.872,-1.1967;.1558,-3.2659,-.1773;.6452,.0331,1.3662;1.4004,1.0953,.29;1.6278,1.8537,1.0388;2.4946,.2047,-.1045;.2609,1.3516,-.5844;-.4736,2.3889,-.1123;3.5792,.4328,.6568;-.0659,.7368,-1.573;2.467,-.6574,-.9522;4.6789,-.4305,.444;5.4545,-.1218,1.1542;4.3963,-1.4782,.6247;5.055,-.3464,-.5864;-1.6023,2.7421,-.8851;-2.0916,3.5701,-.3584;-1.3063,3.0635,-1.8949;-2.2943,1.8924,-.9899;-.4642,-.6507,3.1627;.8861,-2.1363,1.7106; /usr/local/CompChem/Gaussian/g16/g16 Output=B_2COOMe_TS.log chk=B_2COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 1 1 11 14 14 12 1 1 1 12 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 18.9984032 18.9984032 0 0 0 1 1 3 2 2 0 1 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 6 6 7 8 9 9 9 13 13 13 17 18 18 18 20 20 21 21 22 23 26 26 26 30 30 30 6 7 8 3 4 7 5 8 17 34 35 13 9 10 11 12 14 15 16 18 19 20 21 23 25 22 24 30 26 27 28 29 31 32 33 1.5873 1.349 1.3528 1.358 1.0853 1.3738 1.0858 1.3782 1.3164 1.46 1.46 1.4549 1.4507 1.0967 1.0966 1.099 1.0964 1.0998 1.0963 1.6902 1.0898 1.465 1.459 1.3446 1.2094 1.3559 1.2091 1.4128 1.4142 1.096 1.1001 1.1001 1.0965 1.1003 1.1008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 7 3 3 4 2 2 5 1 1 1 17 17 34 1 1 2 1 1 3 8 8 8 10 10 11 7 7 7 14 14 15 6 17 17 17 19 19 20 18 18 23 18 18 22 21 20 23 23 23 27 27 28 22 22 22 31 31 32 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 18 18 18 18 18 18 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 7 8 8 4 7 7 5 8 8 17 34 35 34 35 35 2 13 13 3 9 9 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 21 20 21 21 23 25 25 22 24 24 30 26 27 28 29 28 29 29 31 32 33 32 33 33 127.9877 126.2066 105.6369 130.7085 107.01 122.2793 130.9315 106.5541 122.5142 101.8013 112.7722 113.123 106.0252 105.3591 116.1028 110.4291 124.3376 124.831 110.3669 124.0235 125.43 108.784 110.2543 109.5815 109.6808 109.6717 108.8576 108.4245 109.427 109.6158 110.1928 109.6829 109.4801 160.2492 95.3433 97.0728 98.2253 116.8881 116.903 121.9229 110.2983 127.2326 122.4266 110.4112 127.7167 121.8223 115.6928 116.0051 106.3104 110.9114 111.1125 110.0948 110.0868 108.3265 106.4107 111.1095 111.1844 109.8906 110.3712 107.8894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 7 8 8 8 6 6 8 8 6 6 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 34 35 1 1 1 2 2 2 1 1 1 3 3 3 6 6 6 17 17 19 19 21 21 17 17 19 19 20 20 18 25 18 24 21 21 21 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 22 22 22 23 23 23 6 6 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 7 7 7 7 8 8 8 8 17 17 17 13 13 13 13 13 13 9 9 9 9 9 9 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 23 23 22 22 30 30 30 26 26 26 17 34 35 17 34 35 2 13 2 13 3 9 3 9 5 8 5 8 1 13 1 13 1 9 1 9 18 18 18 14 15 16 14 15 16 10 11 12 10 11 12 19 20 21 23 25 23 25 23 25 22 24 22 24 22 24 26 26 30 30 31 32 33 27 28 29 90.0108 -156.8123 -22.5362 -84.5775 28.5994 162.8755 -175.1139 -2.103 0.3536 173.3646 175.5471 0.1912 -0.026 -175.3819 1.1904 -178.9445 -179.3566 0.5084 -0.5495 -173.5186 178.96 5.9909 -0.3076 174.9684 179.5715 -5.1525 -43.8562 -161.983 74.4013 173.6581 -66.1244 53.948 -14.327 105.8906 -134.037 -177.3297 -57.0198 62.7775 8.0154 128.3253 -111.8774 172.9918 -69.0186 54.7821 -93.9294 83.7246 5.7494 -176.5966 161.7616 -20.5844 87.9701 -89.4725 -12.333 170.2244 -168.3418 14.2156 175.5242 -2.263 179.4054 -2.9754 178.6561 -61.7474 58.4356 -178.6808 -59.0091 61.5452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 365 A 346 A 587 365 1618.7787789059 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 32 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00715 0.00079 0.00117 0.00155 0.00241 0.00289 0.00467 0.00566 0.00709 0.01062 0.01181 0.01329 0.01499 0.01833 0.02001 0.02375 0.02848 0.03259 0.04131 0.04799 0.05042 0.05141 0.05522 0.05763 0.05784 0.05878 0.06167 0.06204 0.06840 0.08036 0.08243 0.08311 0.08444 0.08470 0.09991 0.10234 0.10600 0.11824 0.12562 0.13221 0.13266 0.13556 0.13613 0.13908 0.14540 0.15411 0.18018 0.18304 0.18774 0.18803 0.18935 0.18995 0.19075 0.19143 0.19873 0.20947 0.22464 0.23136 0.24385 0.24876 0.26007 0.26279 0.26694 0.28232 0.28888 0.30137 0.32475 0.34073 0.34373 0.34406 0.34440 0.34549 0.34734 0.34908 0.35342 0.35406 0.35442 0.35512 0.35522 0.35616 0.37207 0.38293 0.38476 0.38524 0.38799 0.39036 0.39844 0.40299 0.43011 0.44704 0.45484 0.48132 0.48974 0.49775 0.55931 0.59929 0.89037 0.90635 0.91273 8.190251988e-10 -3.02581381e-08 Linear search 1 2 0.00035868 0.00000012 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.06699 2.54133 2.55006 2.56620 2.05069 2.59455 2.05162 2.60080 2.62594 2.60905 2.60237 2.75702 2.75024 2.07150 2.06780 2.07788 2.07128 2.07928 2.06692 2.91395 2.06134 2.77182 2.75805 2.53956 2.28691 2.56720 2.28689 2.66856 2.67302 2.07116 2.07875 2.07864 2.07210 2.07880 2.08134 2.23527 2.17678 1.85553 2.28256 1.86873 2.13184 2.28545 1.86198 2.13575 1.70616 1.96807 1.98522 1.91865 1.86913 1.99138 1.91987 2.18792 2.16619 1.91863 2.17915 2.18026 1.89448 1.92345 1.90804 1.92195 1.91324 1.90262 1.88901 1.89974 1.91254 1.93047 1.92134 1.91044 2.82256 1.71255 1.71830 1.73498 2.02454 2.02758 2.11406 1.92485 2.22080 2.13609 1.92792 2.23116 2.12170 2.02021 2.02376 1.85508 1.93128 1.94043 1.92113 1.92192 1.89411 1.85763 1.94095 1.94178 1.91928 1.92265 1.88199 1.56262 -2.70502 -0.40229 -1.36365 0.65190 2.95463 -2.95322 0.04743 0.00434 3.00499 2.96649 -0.07056 0.00108 -3.03597 0.02273 -3.12164 -3.13036 0.00845 -0.00813 -3.01090 3.12318 0.12041 -0.00605 3.03092 3.13306 -0.11316 -1.12610 3.10295 0.93065 2.93005 -1.25410 0.83458 -0.37167 1.72737 -2.46713 -3.04038 -0.93430 1.15653 0.22115 2.32723 -1.86513 -2.85127 -0.79250 1.36588 -1.57865 1.50577 0.22564 -2.97313 2.84708 -0.35169 1.57039 -1.49684 -0.24378 2.97217 -2.86437 0.35158 3.01691 -0.07079 -3.13049 -0.05782 -3.12821 -1.03804 1.06024 -3.12738 -1.04189 1.06429 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00016 -0.00007 -0.00006 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00035 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00008 -0.00003 0.00000 0.00002 -0.00005 -0.00001 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00004 0.00002 -0.00002 0.00011 0.00012 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00011 -0.00005 -0.00010 -0.00021 -0.00016 -0.00020 -0.00011 -0.00034 -0.00002 -0.00025 0.00013 0.00001 0.00004 -0.00008 0.00003 0.00004 0.00002 0.00003 -0.00001 0.00023 -0.00002 0.00022 -0.00005 0.00007 -0.00004 0.00008 0.00073 0.00072 0.00075 -0.00028 -0.00025 -0.00031 -0.00055 -0.00051 -0.00058 -0.00074 -0.00072 -0.00070 -0.00088 -0.00086 -0.00083 -0.00080 -0.00078 -0.00080 -0.00008 -0.00007 0.00007 0.00008 -0.00006 -0.00005 0.00006 0.00008 -0.00006 -0.00004 0.00006 0.00008 0.00001 0.00000 0.00008 0.00007 -0.00022 -0.00024 -0.00023 0.00053 0.00054 0.00055 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00016 -0.00007 -0.00006 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00035 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00008 -0.00003 0.00000 0.00002 -0.00005 -0.00001 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00004 0.00002 -0.00002 0.00011 0.00012 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00011 -0.00005 -0.00010 -0.00021 -0.00016 -0.00020 -0.00011 -0.00034 -0.00002 -0.00025 0.00013 0.00001 0.00004 -0.00008 0.00003 0.00004 0.00002 0.00003 -0.00001 0.00023 -0.00002 0.00022 -0.00005 0.00007 -0.00004 0.00008 0.00073 0.00072 0.00075 -0.00028 -0.00025 -0.00031 -0.00055 -0.00051 -0.00058 -0.00074 -0.00072 -0.00070 -0.00088 -0.00086 -0.00083 -0.00080 -0.00078 -0.00080 -0.00008 -0.00007 0.00007 0.00008 -0.00006 -0.00005 0.00006 0.00008 -0.00006 -0.00004 0.00006 0.00008 0.00001 0.00000 0.00008 0.00007 -0.00022 -0.00024 -0.00023 0.00053 0.00054 0.00055 3.06696 2.54133 2.55006 2.56621 2.05069 2.59455 2.05162 2.60080 2.62610 2.60898 2.60231 2.75702 2.75024 2.07150 2.06781 2.07788 2.07129 2.07929 2.06692 2.91359 2.06134 2.77182 2.75804 2.53957 2.28691 2.56720 2.28690 2.66856 2.67302 2.07116 2.07875 2.07864 2.07210 2.07880 2.08133 2.23529 2.17677 1.85553 2.28256 1.86873 2.13184 2.28545 1.86198 2.13575 1.70624 1.96804 1.98523 1.91867 1.86909 1.99137 1.91987 2.18789 2.16619 1.91863 2.17915 2.18027 1.89447 1.92348 1.90803 1.92196 1.91321 1.90263 1.88903 1.89971 1.91252 1.93051 1.92137 1.91041 2.82268 1.71267 1.71832 1.73496 2.02453 2.02755 2.11404 1.92485 2.22081 2.13608 1.92792 2.23117 2.12170 2.02022 2.02377 1.85508 1.93129 1.94042 1.92114 1.92191 1.89410 1.85763 1.94095 1.94178 1.91927 1.92266 1.88199 1.56251 -2.70507 -0.40239 -1.36386 0.65175 2.95442 -2.95333 0.04709 0.00433 3.00474 2.96662 -0.07055 0.00111 -3.03605 0.02276 -3.12160 -3.13034 0.00848 -0.00814 -3.01067 3.12316 0.12062 -0.00609 3.03099 3.13302 -0.11308 -1.12537 3.10367 0.93140 2.92977 -1.25435 0.83427 -0.37222 1.72685 -2.46771 -3.04112 -0.93502 1.15583 0.22027 2.32637 -1.86597 -2.85207 -0.79327 1.36508 -1.57873 1.50570 0.22570 -2.97305 2.84701 -0.35174 1.57045 -1.49676 -0.24384 2.97213 -2.86431 0.35167 3.01692 -0.07078 -3.13041 -0.05775 -3.12844 -1.03827 1.06001 -3.12685 -1.04134 1.06484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.001498 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.471956e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 6 6 7 8 9 9 9 13 13 13 17 18 18 18 20 20 21 21 22 23 26 26 26 30 30 30 6 7 8 3 4 7 5 8 17 34 35 13 9 10 11 12 14 15 16 18 19 20 21 23 25 22 24 30 26 27 28 29 31 32 33 1.623 1.3448 1.3494 1.358 1.0852 1.373 1.0857 1.3763 1.3896 1.3806 1.3771 1.459 1.4554 1.0962 1.0942 1.0996 1.0961 1.1003 1.0938 1.542 1.0908 1.4668 1.4595 1.3439 1.2102 1.3585 1.2102 1.4121 1.4145 1.096 1.1 1.1 1.0965 1.1001 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 7 3 3 4 2 2 5 1 1 1 17 17 34 1 1 2 1 1 3 8 8 8 10 10 11 7 7 7 14 14 15 6 17 17 17 19 19 20 18 18 23 18 18 22 21 20 23 23 23 27 27 28 22 22 22 31 31 32 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 18 18 18 18 18 18 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 7 8 8 4 7 7 5 8 8 17 34 35 34 35 35 2 13 13 3 9 9 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 21 20 21 21 23 25 25 22 24 24 30 26 27 28 29 28 29 29 31 32 33 32 33 33 128.0717 124.7203 106.3139 130.7809 107.0705 122.1454 130.9468 106.6835 122.3696 97.7558 112.7623 113.745 109.9308 107.0934 114.0976 110.0004 125.3585 124.1135 109.9293 124.8563 124.9195 108.5459 110.2054 109.3228 110.1195 109.6204 109.0122 108.2325 108.8473 109.5806 110.6077 110.0848 109.4599 161.721 98.1219 98.4512 99.407 115.9974 116.1716 121.1268 110.2857 127.2427 122.3888 110.4617 127.8363 121.5643 115.7496 115.9532 106.2883 110.6541 111.1785 110.0728 110.1178 108.5243 106.4346 111.2084 111.2558 109.9664 110.1599 107.8299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 7 8 8 8 6 6 8 8 6 6 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 34 35 1 1 1 2 2 2 1 1 1 3 3 3 6 6 6 17 17 19 19 21 21 17 17 19 19 20 20 18 25 18 24 21 21 21 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 22 22 22 23 23 6 6 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 7 7 7 7 8 8 8 8 17 17 17 13 13 13 13 13 13 9 9 9 9 9 9 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 23 23 22 22 30 30 30 26 26 17 34 35 17 34 35 2 13 2 13 3 9 3 9 5 8 5 8 1 13 1 13 1 9 1 9 18 18 18 14 15 16 14 15 16 10 11 12 10 11 12 19 20 21 23 25 23 25 23 25 22 24 22 24 22 24 26 26 30 30 31 32 33 27 28 89.5315 -154.986 -23.0497 -78.1311 37.3514 169.2877 -169.2071 2.7175 0.2489 172.1735 169.9675 -4.0425 0.0616 -173.9485 1.3024 -178.8569 -179.3565 0.4842 -0.4657 -172.5118 178.9451 6.8989 -0.3465 173.659 179.5111 -6.4835 -64.5206 177.7857 53.3222 167.8794 -71.8548 47.818 -21.2949 98.9708 -141.3563 -174.2007 -53.5313 66.264 12.6709 133.3404 -106.8643 -163.3655 -45.4068 78.2591 -90.4498 86.2744 12.9279 -170.3479 163.1254 -20.1504 89.9768 -85.7625 -13.9678 170.2929 -164.1164 20.1443 172.8562 -4.0557 -179.364 -3.3128 -179.2334 -59.4752 60.7472 -179.1858 -59.6958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0302584982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4NNCHHHCHHHHC3HC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;s6;;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.2331,-1.0793,.7814;-2.46,-1.4871,-1.0432;-3.1607,-.62,-.2677;-2.6954,-1.922,-2.0093;-4.1341,-.1618,-.414;-.0301,-1.0043,1.8143;-1.288,-1.7615,-.3811;-2.3881,-.378,.8476;-2.7016,.5723,1.8978;-3.715,.9581,1.7339;-2.6459,.0858,2.8791;-1.9812,1.4017,1.8711;-.189,-2.5435,-.9264;-.5498,-3.076,-1.8143;.639,-1.872,-1.1967;.1558,-3.2659,-.1773;.6452,.0331,1.3662;1.4004,1.0953,.29;1.6278,1.8537,1.0388;2.4946,.2047,-.1045;.2609,1.3516,-.5844;-.4736,2.3889,-.1123;3.5792,.4328,.6568;-.0659,.7368,-1.573;2.467,-.6574,-.9522;4.6789,-.4305,.444;5.4545,-.1218,1.1542;4.3963,-1.4782,.6247;5.055,-.3464,-.5864;-1.6023,2.7421,-.8851;-2.0916,3.5701,-.3584;-1.3063,3.0635,-1.8949;-2.2943,1.8924,-.9899;-.4642,-.6507,3.1627;.8861,-2.1363,1.7106; 0.000000 2.236258 0.000000 2.242217 1.358038 0.000000 3.261387 1.085306 2.223674 0.000000 3.269089 2.226022 1.085753 2.777277 0.000000 1.587324 3.781895 3.779332 4.750359 4.745319 0.000000 1.349029 1.373763 2.196139 2.158145 3.265071 2.641107 0.000000 1.352844 2.193253 1.378232 3.261921 2.164962 2.624256 2.152650 0.000000 2.476061 3.598520 2.514379 4.635439 2.816997 3.103174 3.555090 1.450681 0.000000 3.349413 3.907283 2.608535 4.831824 2.458332 4.175676 4.214306 2.081287 1.096683 0.000000 2.784563 4.230005 3.265844 5.284888 3.622207 3.027286 3.985651 2.099646 1.096620 1.793138 0.000000 2.811166 4.131362 3.170728 5.158978 3.507366 3.098198 3.944504 2.093035 1.098959 1.794949 1.785871 0.000000 2.480038 2.507362 3.600657 2.800160 4.636704 3.147365 1.454850 3.559803 4.898762 5.636633 5.237491 5.157812 0.000000 3.345350 2.601536 3.903942 2.444068 4.827113 4.210544 2.080108 4.212360 5.632094 6.235616 6.034780 5.973382 1.096365 0.000000 2.836540 3.126547 4.107093 3.432319 5.130310 3.204195 2.095356 3.946427 5.168240 5.962873 5.588886 5.195617 1.099801 1.801111 0.000000 2.762141 3.279631 4.243612 3.645742 5.300459 3.019299 2.095059 3.982654 5.215663 6.039766 5.331539 5.527187 1.096276 1.792619 1.793189 0.000000 2.259939 4.214091 4.193026 5.135759 5.103847 1.316436 3.163984 3.104657 3.431454 4.472449 3.622575 3.004358 3.548353 4.605407 3.193429 3.674976 0.000000 3.450390 4.832042 4.904757 5.582648 5.718951 2.962750 3.979774 4.102909 4.436771 5.317034 4.908600 3.745484 4.152915 5.062662 3.405146 4.559330 1.690170 0.000000 4.105277 5.675024 5.545798 6.498981 6.274732 3.393863 4.856698 4.598300 4.596040 5.461736 4.977561 3.731145 5.147694 6.097875 4.456089 5.464138 2.094614 1.089807 0.000000 4.040926 5.318996 5.717479 5.923470 6.646081 3.393757 4.272050 5.008668 5.580800 6.519738 5.944783 5.036721 3.928148 4.791115 2.991540 4.185787 2.369080 1.464962 2.185830 0.000000 3.163295 3.958761 3.961622 4.635291 4.651362 3.374705 3.483002 3.472622 3.942731 4.619204 4.695421 3.325498 3.935887 4.666159 3.302967 4.636603 2.385600 1.459041 2.180697 2.556439 0.000000 3.661086 4.453734 4.037057 5.207545 4.471710 3.927066 4.238022 3.498893 3.507755 3.995244 4.355533 2.679735 5.007230 5.724279 4.535333 5.690083 2.997899 2.312362 2.455007 3.685249 1.355861 0.000000 5.045797 6.561126 6.884030 7.212781 7.809981 4.053668 5.438919 6.025150 6.403785 7.392016 6.618957 5.773309 5.056186 5.955403 4.170506 5.108487 3.044871 2.306677 2.443985 1.344606 3.660096 4.565413 0.000000 3.194327 3.310329 3.622470 3.764807 4.324472 3.808741 3.025801 3.534768 4.361262 4.929555 5.186599 3.996531 3.345742 3.850960 2.728488 4.244881 3.104803 2.397759 3.307191 2.999349 1.209121 2.242587 4.283871 0.000000 4.107804 4.997230 5.669331 5.419166 6.641575 3.742919 3.955394 5.185490 6.029076 6.931294 6.432170 5.656638 3.257738 3.961559 2.208387 3.570262 3.028290 2.398464 3.312731 1.209374 3.006393 4.316544 2.239303 2.957209 0.000000 5.957005 7.368294 7.874116 7.913487 8.858747 4.937763 6.168930 7.078665 7.588878 8.605215 7.736172 7.053362 5.480833 6.279923 4.592486 5.374417 4.163607 3.619431 3.857565 2.339929 4.873635 5.899691 1.414169 5.286210 2.625473 0.000000 6.766027 8.326562 8.745959 8.925751 9.716085 5.594217 7.106791 7.852736 8.219307 9.251070 8.284587 7.623919 6.484049 7.320536 5.637314 6.303560 4.816418 4.320189 4.308134 3.232906 5.671641 6.561240 2.017837 6.216895 3.694402 1.096003 0.000000 5.645632 7.056226 7.657745 7.578045 8.693649 4.607881 5.779496 6.876586 7.497043 8.541621 7.557808 7.107697 4.956396 5.741517 4.194044 4.671309 4.111456 3.963614 4.351783 2.641995 5.154735 6.262040 2.078621 5.444942 2.623410 1.100106 1.799990 0.000000 6.476746 7.614819 8.226474 8.035929 9.192632 5.661701 6.502169 7.580059 8.196425 9.165139 8.455807 7.655311 5.695879 6.353895 4.711852 5.717828 4.837672 4.025326 4.385015 2.663034 5.086002 6.186494 2.081104 5.326443 2.632157 1.100147 1.799936 1.783719 0.000000 4.185248 4.318191 3.756731 4.920575 3.881278 4.877873 4.542541 3.654398 3.696058 3.808532 4.723691 3.088153 5.471435 5.985069 5.139113 6.299818 4.178314 3.620615 3.863131 4.881849 2.344198 1.412784 5.878630 2.618153 5.302866 7.161349 7.884095 7.488201 7.344957 0.000000 4.863414 5.116642 4.325243 5.766520 4.254613 5.467641 5.391822 4.138823 3.801205 3.719578 4.788328 3.112012 6.427949 6.976175 6.146171 7.198215 4.793200 4.328844 4.327994 5.694174 3.241430 2.018341 6.559808 3.688621 6.245410 7.904913 8.535890 8.279132 8.152636 1.096538 0.000000 4.932644 4.771271 4.433352 5.176687 4.537864 5.651016 5.056938 4.531649 4.747386 4.837615 5.783733 4.171309 5.798759 6.186497 5.350853 6.719364 4.860749 3.996747 4.321908 5.081902 2.665367 2.079979 6.107402 2.656282 5.382588 7.314456 8.071679 7.713324 7.335325 1.100297 1.798339 0.000000 3.618686 3.384001 2.753941 3.968542 2.817132 4.623988 3.838507 2.922369 3.201220 3.211017 4.284450 2.919701 4.910563 5.329889 4.776805 5.768142 4.201125 3.990541 4.415887 5.154253 2.643078 2.081302 6.272210 2.577015 5.401226 7.488490 8.288454 7.663683 7.693388 1.100830 1.804053 1.779499 0.000000 2.538750 4.729912 4.363474 5.774405 5.147796 1.460000 3.804068 3.022442 2.846332 3.898401 2.320052 2.860369 4.514313 5.537110 4.659721 4.287132 2.219409 3.844128 3.893517 4.490063 4.309940 4.468137 4.878790 4.950800 5.052159 5.821606 6.272539 5.545307 6.679101 5.402815 5.732464 6.331158 5.202013 0.000000 2.543893 4.381874 4.752847 5.168213 5.797840 1.460000 3.040097 3.815273 4.499258 5.544941 4.333379 4.556816 2.876677 3.920378 2.929707 2.318108 2.209695 3.567281 4.113609 3.370757 4.221744 5.064441 3.868292 4.465746 3.431729 4.347327 5.023738 3.732774 5.085256 6.060354 6.760901 6.696581 5.799835 2.477687 0.000000 C10H16BF2N2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4NNCHHHCHHHHC3HC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;s6;;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.2249,-1.0898,.0883;-2.4405,-.7788,-1.7628;-3.1683,-.3121,-.7155;-2.6629,-.8021,-2.8248;-4.1565,.1362,-.6796;-.0235,-1.3933,1.0803;-1.2591,-1.2567,-1.25;-2.4023,-.5083,.4134;-2.7455,-.0622,1.7504;-3.7713,.3255,1.741;-2.6722,-.8958,2.4592;-2.0528,.7317,2.063;-.1358,-1.7242,-2.0476;-.4801,-1.872,-3.0779;.6692,-.9754,-2.0201;.2338,-2.6733,-1.6421;.6165,-.2429,1.0878;1.3346,1.1816,.5294;1.538,1.5878,1.52;2.457,.5546,-.1728;.1859,1.7282,-.1852;-.5817,2.4701,.6507;3.5347,.4957,.6292;-.1219,1.5458,-1.3401;2.4566,.0987,-1.293;4.6619,-.1782,.1046;5.428,-.1525,.888;4.4143,-1.2199,-.1479;5.0335,.319,-.8038;-1.7226,3.0657,.068;-2.2381,3.6015,.8738;-1.4389,3.77,-.7283;-2.3863,2.3062,-.3731;-.467,-1.6167,2.4533;.9293,-2.3625,.5473; 0.4926850 0.3040906 0.2685805 -24.75276 -24.75082 -19.29927 -19.28542 -19.23745 -19.22702 -14.54756 -14.54178 -10.42060 -10.41262 -10.38033 -10.36844 -10.36626 -10.35931 -10.35749 -10.33908 -10.33539 -10.31934 -6.91182 -1.21308 -1.19894 -1.19298 -1.18712 -1.17502 -1.10367 -1.09069 -1.05634 -0.90675 -0.88182 -0.86597 -0.82589 -0.80323 -0.77906 -0.74095 -0.71237 -0.67631 -0.65871 -0.64092 -0.62122 -0.60592 -0.60075 -0.58183 -0.58054 -0.57570 -0.56540 -0.56113 -0.55544 -0.55189 -0.54686 -0.54160 -0.53131 -0.52689 -0.52218 -0.50862 -0.50550 -0.49626 -0.49084 -0.49006 -0.48229 -0.46685 -0.44894 -0.44421 -0.43603 -0.43297 -0.42842 -0.39600 -0.39390 -0.38955 -0.37588 -0.36373 -0.35338 -0.34508 -0.26159 0.04314 0.07414 0.08748 0.11942 0.13958 0.15480 0.16419 0.16914 0.17108 0.17932 0.18779 0.18919 0.19823 0.20703 0.21127 0.21344 0.22225 0.22372 0.22642 0.23358 0.23862 0.24151 0.27043 0.27324 0.27773 0.29699 0.30309 0.31969 0.32698 0.33963 0.35780 0.36982 0.38564 0.40085 0.40591 0.41948 0.43823 0.44232 0.45830 0.47138 0.47407 0.48389 0.49530 0.50203 0.51493 0.51616 0.53256 0.54608 0.54724 0.55516 0.55790 0.57034 0.58156 0.59387 0.60593 0.61709 0.63213 0.65042 0.66699 0.67296 0.67686 0.68334 0.69668 0.69861 0.70716 0.71387 0.71674 0.72850 0.73008 0.73548 0.74291 0.74582 0.74948 0.75392 0.75827 0.76252 0.76689 0.77269 0.77639 0.78282 0.78459 0.79652 0.80595 0.82621 0.82884 0.83534 0.84702 0.86015 0.88938 0.89666 0.91300 0.93205 0.95385 0.96374 0.98191 0.99809 1.01538 1.02949 1.04734 1.06831 1.07881 1.09989 1.11331 1.13522 1.15514 1.16219 1.17385 1.18751 1.21439 1.21520 1.22376 1.24592 1.25241 1.26594 1.28489 1.29702 1.31425 1.32593 1.34016 1.35031 1.35817 1.37513 1.38238 1.39489 1.40049 1.41859 1.43232 1.43863 1.45018 1.46308 1.49171 1.52268 1.53784 1.54997 1.57598 1.58783 1.59746 1.60684 1.61280 1.62368 1.62578 1.63818 1.64247 1.65161 1.66178 1.66769 1.67408 1.68786 1.69919 1.70665 1.72021 1.72591 1.74240 1.76736 1.80101 1.81650 1.81944 1.82738 1.83344 1.84464 1.84844 1.86334 1.86833 1.87124 1.87664 1.88750 1.89647 1.90342 1.91938 1.92714 1.93765 1.94008 1.94843 1.97053 1.97580 1.98621 1.99724 2.00403 2.01593 2.02649 2.03638 2.05120 2.06419 2.07133 2.08315 2.09155 2.09363 2.11963 2.13566 2.15525 2.16878 2.18229 2.19207 2.20332 2.21567 2.24874 2.27661 2.28694 2.30494 2.32563 2.34838 2.37560 2.39494 2.39815 2.40984 2.43509 2.44188 2.44604 2.46584 2.47906 2.48816 2.50251 2.51187 2.54559 2.57073 2.58875 2.64728 2.69177 2.72031 2.73236 2.73835 2.74313 2.74726 2.75478 2.76018 2.78975 2.79529 2.80924 2.81764 2.83374 2.86835 2.87744 2.88824 2.90151 2.90585 2.94870 2.96750 2.97892 2.99934 3.00821 3.01614 3.02638 3.04010 3.05165 3.06496 3.08770 3.09187 3.13857 3.16800 3.21263 3.22452 3.24229 3.24846 3.25105 3.26769 3.28700 3.29959 3.33322 3.34377 3.36379 3.38808 3.42098 3.53225 3.55599 3.56881 3.57608 3.58091 3.70466 3.72741 3.79310 3.79624 3.82096 3.84227 -24.75176 -24.75000 -19.29887 -19.28496 -19.23535 -19.22532 -14.54726 -14.54135 -10.42108 -10.41316 -10.38030 -10.36838 -10.36622 -10.35932 -10.35751 -10.33911 -10.33541 -10.31152 -6.90892 -1.21067 -1.19728 -1.19073 -1.18569 -1.17447 -1.10029 -1.08772 -1.05557 -0.90631 -0.86892 -0.86482 -0.82463 -0.80308 -0.77232 -0.74068 -0.71040 -0.67359 -0.65728 -0.63968 -0.61648 -0.60089 -0.59849 -0.58056 -0.57624 -0.57090 -0.56239 -0.56049 -0.55513 -0.55050 -0.54409 -0.53884 -0.52892 -0.52447 -0.51128 -0.50771 -0.50266 -0.49447 -0.48999 -0.48146 -0.47982 -0.46146 -0.44320 -0.44291 -0.43339 -0.43143 -0.42725 -0.39247 -0.38292 -0.37043 -0.36894 -0.35989 -0.34329 -0.34098 -0.03284 0.04908 0.07529 0.10032 0.11960 0.13985 0.15629 0.16984 0.17130 0.17929 0.18412 0.18966 0.19031 0.19959 0.20866 0.21194 0.21443 0.22277 0.22473 0.22787 0.23448 0.23925 0.24293 0.27181 0.27533 0.27959 0.29784 0.30455 0.32100 0.32996 0.34278 0.36004 0.37123 0.38858 0.40512 0.41000 0.42759 0.44116 0.44637 0.45949 0.47301 0.48348 0.48647 0.50070 0.50327 0.51577 0.51696 0.53726 0.54732 0.54920 0.55583 0.56152 0.57477 0.58337 0.59612 0.60752 0.61787 0.63256 0.65104 0.66808 0.67366 0.67917 0.68467 0.69714 0.70005 0.70916 0.71466 0.71754 0.72923 0.73238 0.73596 0.74426 0.74653 0.75128 0.75466 0.76050 0.76332 0.76960 0.77487 0.77949 0.78454 0.78688 0.79919 0.80695 0.82811 0.83009 0.83749 0.84762 0.86425 0.89150 0.89814 0.91583 0.93336 0.95614 0.96583 0.98357 0.99962 1.01622 1.03269 1.05452 1.06977 1.08067 1.10406 1.11605 1.13967 1.15683 1.16542 1.17590 1.18976 1.21719 1.21924 1.22595 1.24703 1.25739 1.26853 1.28645 1.29944 1.31573 1.32732 1.34259 1.35292 1.35979 1.37794 1.38461 1.39838 1.40262 1.42041 1.43640 1.44079 1.45630 1.46839 1.49300 1.52533 1.53968 1.55723 1.57893 1.58853 1.59990 1.60754 1.61348 1.62418 1.62723 1.63941 1.64496 1.65387 1.66339 1.66896 1.67583 1.68936 1.70061 1.70763 1.72228 1.72921 1.74382 1.76998 1.80402 1.81769 1.82073 1.82853 1.83534 1.84822 1.84953 1.86548 1.87001 1.87172 1.87812 1.88829 1.89735 1.90433 1.92287 1.92797 1.93812 1.94062 1.94890 1.97174 1.97710 1.98772 1.99838 2.00594 2.01765 2.02723 2.04277 2.05414 2.06654 2.07307 2.08438 2.09419 2.09473 2.12133 2.13691 2.15634 2.16932 2.18527 2.19540 2.20382 2.21850 2.25383 2.28655 2.29875 2.31068 2.32670 2.34944 2.37621 2.39573 2.39844 2.41015 2.43741 2.44356 2.44992 2.46887 2.48242 2.48847 2.50573 2.51399 2.54585 2.57711 2.59036 2.64759 2.69686 2.72143 2.74026 2.74226 2.74461 2.75074 2.75802 2.76290 2.79258 2.79763 2.81502 2.81858 2.83453 2.86950 2.87905 2.89632 2.90226 2.90662 2.94929 2.96793 2.98094 3.00135 3.00891 3.01798 3.02720 3.04245 3.05224 3.06558 3.08958 3.09383 3.13994 3.17031 3.21309 3.22625 3.24406 3.25002 3.25275 3.26869 3.28990 3.30324 3.33763 3.34682 3.36574 3.38986 3.42202 3.53328 3.55731 3.56988 3.57754 3.58195 3.70580 3.72894 3.79487 3.79849 3.82321 3.84465 2-A. -5.8776 1.6855 -1.6643 6.3369 -83.9884 -111.4087 -112.6544 -2.3395 2.6576 10.8217 18.6954 -8.7249 -9.9706 -2.3395 2.6576 10.8217 12.7536 22.0246 -14.2837 -7.2901 4.0046 10.5342 -21.2474 -8.3857 -12.8039 -4.0820 -2725.6839 -1489.9697 -1020.0427 -90.8196 -5.4535 -50.5657 -6.3135 26.9406 44.3860 -792.4657 -684.8619 -441.6355 -13.1983 -14.6110 3.8986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4NNCHHHCHHHHC3HC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;s6;;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.1877,-1.1528,.8043;-2.3573,-1.5157,-1.0551;-3.0621,-.6398,-.2934;-2.5702,-1.9358,-2.0327;-4.0199,-.1582,-.465;.0491,-.9994,1.8438;-1.2131,-1.8233,-.3612;-2.3228,-.4243,.8473;-2.6475,.5497,1.8788;-3.6707,.9059,1.7124;-2.5645,.0927,2.8696;-1.9472,1.395,1.8144;-.1131,-2.612,-.9056;-.4984,-3.2062,-1.7423;.6786,-1.929,-1.248;.2849,-3.2711,-.1288;.6137,.146,1.2958;1.3091,1.1093,.3129;1.5812,1.888,1.0267;2.3969,.2263,-.1211;.1828,1.4071,-.5663;-.5016,2.4889,-.1114;3.4705,.3853,.6715;-.1934,.7786,-1.5295;2.3658,-.5896,-1.0143;4.5362,-.5202,.4594;5.3106,-.2602,1.19;4.2019,-1.5564,.6161;4.9349,-.4324,-.562;-1.6274,2.868,-.8749;-2.0505,3.7532,-.3853;-1.3432,3.1109,-1.9095;-2.3755,2.0605,-.9114;-.3671,-.747,3.1358;.9875,-2.0021,1.7411; 0.000000 2.226351 0.000000 2.231865 1.357977 0.000000 3.251575 1.085177 2.224137 0.000000 3.258989 2.226025 1.085669 2.778344 0.000000 1.622982 3.802761 3.791659 4.771311 4.753376 0.000000 1.344815 1.372979 2.196315 2.155961 3.265092 2.671029 0.000000 1.349434 2.193479 1.376282 3.261948 2.161652 2.636264 2.156158 0.000000 2.486743 3.599685 2.511046 4.635054 2.806757 3.110024 3.564540 1.455363 0.000000 3.350822 3.904865 2.604366 4.828254 2.448467 4.181429 4.217553 2.081963 1.096191 0.000000 2.777136 4.246564 3.284653 5.305466 3.646995 3.012601 3.991940 2.101306 1.094233 1.795599 0.000000 2.843972 4.107779 3.134663 5.126629 3.450172 3.117501 3.953358 2.094316 1.099568 1.794480 1.786146 0.000000 2.491560 2.502086 3.600118 2.786534 4.634424 3.191648 1.458951 3.569544 4.916543 5.646774 5.251421 5.178628 0.000000 3.343100 2.604881 3.906151 2.447577 4.829320 4.246161 2.081001 4.215823 5.642444 6.237562 6.034979 5.993265 1.096076 0.000000 2.880560 3.069989 4.070193 3.342291 5.081806 3.289361 2.091981 3.957682 5.194591 5.976392 5.617827 5.227024 1.100306 1.805828 0.000000 2.743435 3.304647 4.260665 3.682358 5.322988 3.017868 2.096291 3.982112 5.218003 6.040199 5.331492 5.525408 1.093767 1.794744 1.791332 0.000000 2.274583 4.136984 4.081002 5.054743 4.966139 1.389587 3.156143 3.024833 3.337335 4.371138 3.546862 2.895976 3.603009 4.658773 3.283447 3.716761 0.000000 3.404839 4.712145 4.747061 5.461114 5.532580 2.894465 3.926350 3.978535 4.291826 5.176728 4.751302 3.597145 4.166068 5.110236 3.473506 4.520184 1.541995 0.000000 4.118607 5.606285 5.449122 6.419949 6.146866 3.369223 4.848510 4.540994 4.516513 5.386785 4.879125 3.648715 5.182164 6.159755 4.534106 5.443468 2.010695 1.090813 0.000000 3.950684 5.148702 5.529993 5.744684 6.437475 3.297755 4.158223 4.861811 5.435986 6.374917 5.794603 4.897245 3.869361 4.774211 2.977855 4.085600 2.279039 1.466784 2.178066 0.000000 3.210957 3.903071 3.846327 4.572194 4.485886 3.408498 3.525098 3.410428 3.837248 4.504828 4.591390 3.194491 4.044321 4.809360 3.440983 4.699755 2.289882 1.459496 2.173562 2.548501 0.000000 3.817199 4.513349 4.046960 5.248632 4.416996 4.036593 4.377570 3.566893 3.510864 3.984367 4.345496 2.644806 5.176959 5.923973 4.711940 5.813439 2.951807 2.315582 2.448417 3.677096 1.358505 0.000000 4.907370 6.368475 6.682547 7.013582 7.595513 3.872620 5.280204 5.852244 6.238066 7.235374 6.429423 5.628166 4.930905 5.871744 4.103035 4.915024 2.933976 2.307442 2.439933 1.343878 3.658528 4.562395 0.000000 3.188338 3.189192 3.430643 3.642823 4.080747 3.820925 3.028908 3.410405 4.206151 4.755825 5.044291 3.825895 3.448456 4.002082 2.858434 4.311685 3.005700 2.400311 3.303719 2.999776 1.210171 2.243033 4.292245 0.000000 4.031419 4.813201 5.475830 5.216686 6.423765 3.701915 3.841545 5.047438 5.899265 6.790521 6.313358 5.526490 3.201149 3.947197 2.166833 3.507818 2.991332 2.400940 3.304506 1.210180 2.992175 4.302843 2.238945 2.947366 0.000000 5.769095 7.127712 7.636428 7.662590 8.613436 4.720177 5.951979 6.870659 7.400290 8.423597 7.523582 6.894781 5.277800 6.116274 4.447512 5.097684 4.065669 3.618148 3.853965 2.338940 4.870157 5.895769 1.414500 5.292616 2.624336 0.000000 6.570711 8.087852 8.511590 8.677633 9.476658 5.353239 6.885423 7.642908 8.028773 9.071754 8.059926 7.470262 6.272180 7.142983 5.494007 6.005200 4.715658 4.319381 4.306913 3.231911 5.670872 6.559974 2.017841 6.226512 3.693186 1.096010 0.000000 5.408020 6.768867 7.377901 7.281625 8.409596 4.366147 5.509016 6.626274 7.276260 8.321235 7.319961 6.925160 4.695722 5.511515 4.003402 4.340243 4.029372 3.945461 4.347468 2.641886 5.131666 6.246377 2.075703 5.419884 2.639040 1.100027 1.799690 0.000000 6.314483 7.388687 8.004228 7.794245 8.959498 5.475453 6.306622 7.393333 8.025873 9.001153 8.263938 7.506649 5.509251 6.213542 4.563581 5.465192 4.739127 4.035955 4.376686 2.658895 5.095709 6.188129 2.082056 5.357461 2.613349 1.099967 1.800135 1.785731 0.000000 4.379511 4.447702 3.834258 5.030522 3.879407 5.015893 4.737483 3.780126 3.741443 3.836556 4.754144 3.082951 5.685520 6.238853 5.335604 6.473226 4.140539 3.623146 3.856462 4.872643 2.346601 1.412140 5.877410 2.617406 5.284004 7.158975 7.885831 7.468641 7.352232 0.000000 5.121387 5.320174 4.508968 5.945532 4.379957 5.653718 5.639069 4.364120 3.968043 3.890074 4.925215 3.226561 6.673891 7.258387 6.362415 7.406833 4.789146 4.331817 4.320006 5.682330 3.244185 2.018077 6.552920 3.688740 6.225737 7.896864 8.530838 8.263672 8.145365 1.096508 0.000000 5.056430 4.812820 4.431041 5.195146 4.465194 5.737589 5.172966 4.588826 4.755234 4.837079 5.782783 4.144453 5.939042 6.375490 5.470423 6.822826 4.784737 3.997473 4.320774 5.050521 2.652471 2.080431 6.104226 2.627916 5.315204 7.305030 8.077388 7.675336 7.333833 1.100053 1.798949 0.000000 3.831395 3.579102 2.853957 4.155189 2.797456 4.778375 4.091128 3.044706 3.184645 3.145625 4.266609 2.838377 5.191418 5.652597 5.035590 6.009672 4.179991 3.997498 4.409296 5.173502 2.662915 2.082048 6.283893 2.605181 5.432657 7.504049 8.299286 7.660167 7.731690 1.101396 1.802177 1.779086 0.000000 2.504838 4.702671 4.362772 5.742861 5.162811 1.380650 3.755444 3.027564 2.908831 3.958768 2.367339 2.971668 4.458269 5.464458 4.659246 4.177759 2.268290 3.771588 3.897139 4.381181 4.318410 4.586258 4.699164 4.911543 4.971698 5.590841 6.021633 5.280171 6.471854 5.544649 5.956869 6.425832 5.319382 0.000000 2.516043 4.386639 4.732224 5.186841 5.774067 1.377117 3.048693 3.774418 4.443304 5.491405 4.275265 4.489680 2.930661 3.973873 3.005924 2.366542 2.225387 3.438626 3.999412 3.227987 4.194566 5.081129 3.606794 4.452380 3.389340 4.053670 4.693355 3.434660 4.832267 6.115498 6.846487 6.700827 5.903384 2.314137 0.000000 C10H16BF2N2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4NNCHHHCHHHHC3HC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;s6;;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.1207,-1.217,.1128;-2.3032,-.9519,-1.7548;-3.053,-.4795,-.7259;-2.5072,-.9934,-2.8198;-4.0475,-.0443,-.7113;.1254,-1.3659,1.142;-1.1235,-1.4058,-1.2187;-2.3053,-.6471,.4174;-2.677,-.1548,1.7355;-3.7274,.1574,1.7077;-2.5372,-.9395,2.4853;-2.0429,.7053,1.9948;.0189,-1.8478,-2.0113;-.3408,-2.1162,-3.0113;.7497,-1.0273,-2.0698;.4827,-2.7155,-1.5335;.5906,-.0588,1.0635;1.1896,1.2517,.5144;1.4199,1.7276,1.4685;2.3294,.6804,-.2109;.0241,1.7669,-.1973;-.7278,2.5454,.6238;3.4064,.616,.5903;-.3269,1.5145,-1.3276;2.338,.2555,-1.344;4.5311,-.0603,.0624;5.301,-.0315,.8419;4.2782,-1.103,-.1802;4.8982,.4317,-.8504;-1.8961,3.0928,.0498;-2.372,3.6968,.8315;-1.6549,3.7242,-.8181;-2.583,2.3014,-.2893;-.2781,-1.6451,2.4325;1.1328,-2.1826,.6787; 0.4820335 0.3181841 0.2755569 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 365 365 365 365 365 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 365 365 365 365 365 MxSgAt= 35 MxSgA2= 35. 1 0.7569 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10578 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 3.97D-14 1.00D-09 XBig12= 2.58D-01 1.47D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.97D-14 1.00D-09 XBig12= 2.60D-02 3.72D-02. 102 vectors produced by pass 2 Test12= 3.97D-14 1.00D-09 XBig12= 8.03D-04 4.29D-03. 102 vectors produced by pass 3 Test12= 3.97D-14 1.00D-09 XBig12= 1.19D-05 6.13D-04. 102 vectors produced by pass 4 Test12= 3.97D-14 1.00D-09 XBig12= 1.84D-07 6.11D-05. 102 vectors produced by pass 5 Test12= 3.97D-14 1.00D-09 XBig12= 1.92D-09 5.15D-06. 102 vectors produced by pass 6 Test12= 3.97D-14 1.00D-09 XBig12= 1.59D-11 3.71D-07. 63 vectors produced by pass 7 Test12= 3.97D-14 1.00D-09 XBig12= 1.27D-13 2.33D-08. 11 vectors produced by pass 8 Test12= 3.97D-14 1.00D-09 XBig12= 1.08D-15 2.91D-09. 1 vectors produced by pass 9 Test12= 3.97D-14 1.00D-09 XBig12= 2.11D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 789 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 164.633 -10.098 138.604 2.208 7.262 172.505 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 C C C H H B N N C H H H C H H H H C H C C O O O O C H H H C H H H F F 13 13 13 1 1 11 14 14 13 1 1 1 13 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 19 19 0.01576 0.00089 0.00045 -0.00007 -0.00008 0.10355 0.00849 0.00526 -0.00059 0.00001 0.00025 0.00017 -0.00046 0.00001 0.00025 0.00032 0.02791 0.18788 -0.00869 -0.03455 -0.03486 -0.00029 0.00203 0.03078 0.02494 -0.00144 0.00001 0.00071 0.00069 -0.00135 0.00000 0.00073 0.00060 0.03036 0.02347 17.71447 0.99701 0.50730 -0.29142 -0.37365 148.52893 2.74250 1.69851 -0.66600 0.04943 1.11620 0.75658 -0.51699 0.03579 1.11264 1.41564 124.75127 211.21127 -38.83518 -38.83716 -39.19127 0.17830 -1.22976 -18.65867 -15.11880 -1.61999 0.04578 3.17013 3.08717 -1.51620 0.01617 3.25208 2.68866 127.73545 98.75380 6.32096 0.35576 0.18102 -0.10399 -0.13333 52.99882 0.97859 0.60607 -0.23765 0.01764 0.39829 0.26997 -0.18447 0.01277 0.39702 0.50514 44.51435 75.36543 -13.85736 -13.85806 -13.98442 0.06362 -0.43881 -6.65788 -5.39476 -0.57805 0.01633 1.13118 1.10158 -0.54102 0.00577 1.16042 0.95938 45.57918 35.23781 5.90891 0.33257 0.16922 -0.09721 -0.12464 49.54392 0.91480 0.56656 -0.22216 0.01649 0.37232 0.25237 -0.17245 0.01194 0.37114 0.47221 41.61254 70.45250 -12.95402 -12.95468 -13.07280 0.05948 -0.41020 -6.22386 -5.04309 -0.54037 0.01527 1.05744 1.02977 -0.50575 0.00539 1.08478 0.89684 42.60796 32.94072 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 -0.000201 -0.001492 -0.000467 0.000013 0.001978 -0.010595 -0.018704 -0.010417 0.003124 0.001850 0.002483 0.002992 -0.001212 -0.001031 -0.001800 -0.001861 -0.018274 -0.139536 -0.031409 0.004577 0.000813 0.001826 -0.025273 -0.041372 -0.097857 0.002655 0.002571 0.002116 0.003024 0.001265 0.001013 0.000219 0.002599 0.018311 -0.049461 -0.009280 0.003344 0.003507 -0.000772 -0.000846 0.091243 0.039218 0.029502 -0.001982 -0.000991 -0.001712 -0.001489 -0.000365 -0.000367 -0.000690 0.000978 0.061518 0.378768 -0.001596 -0.005255 0.000138 0.036107 0.053762 0.180196 0.174014 -0.000395 -0.001148 -0.000305 -0.001842 0.001084 0.000393 0.001151 -0.000861 0.098148 0.131245 0.009481 -0.001853 -0.003040 0.000759 -0.001131 -0.080648 -0.020515 -0.019085 -0.001142 -0.000859 -0.000771 -0.001503 0.001577 0.001398 0.002490 0.000883 -0.043244 -0.239231 0.033004 0.000678 -0.000952 -0.037933 -0.028489 -0.138824 -0.076157 -0.002259 -0.001423 -0.001811 -0.001182 -0.002349 -0.001406 -0.001371 -0.001738 -0.116458 -0.081784 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 -0.021524 0.000242 0.002107 0.000548 -0.000243 0.111765 0.024458 0.015123 -0.000436 -0.000365 0.000367 -0.001451 0.000757 0.000511 0.001167 0.000395 0.059094 0.368213 0.020831 -0.002716 -0.000563 0.043431 0.024192 0.217958 0.121079 -0.001276 -0.000883 -0.002184 -0.000528 -0.002025 -0.002038 -0.002568 -0.001858 0.164496 0.113684 0.011834 0.001790 0.000265 0.001485 0.000360 0.010865 -0.003887 -0.001294 -0.001390 -0.000934 -0.002155 -0.002896 0.001042 0.000534 0.000821 0.000241 -0.010585 -0.129195 0.011882 -0.009847 0.009018 -0.013375 -0.012413 -0.064967 -0.055107 0.000006 0.000554 -0.000361 -0.001239 -0.000245 -0.000480 0.000641 0.000601 -0.024122 0.031148 -0.013438 -0.001549 -0.002856 0.000382 -0.000143 0.016210 -0.017722 -0.007909 -0.000037 0.000120 -0.000405 0.000522 0.002274 0.001472 0.003204 0.002537 -0.021112 -0.249514 0.022732 0.004550 -0.007625 -0.020524 -0.042709 -0.109008 -0.140246 -0.000434 -0.000157 0.000283 0.000178 -0.000120 0.000366 -0.000786 -0.000138 -0.035236 0.052803 0.5951 0.7973 0.1006 -0.5523 0.3149 0.7719 0.5838 -0.5149 0.6278 -0.027 -0.0045 0.0315 -3.628 -0.6 4.228 -1.295 -0.214 1.509 -1.21 -0.2 1.41 1 C 13 -0.6272 0.1872 0.756 0.7772 0.2138 0.5918 -0.0509 0.9588 -0.2796 -0.0037 -1.0E-4 0.0038 -0.499 -0.008 0.508 -0.178 -0.003 0.181 -0.167 -0.003 0.169 2 C 13 -0.2693 0.3904 0.8804 0.9085 -0.2003 0.3667 0.3194 0.8986 -0.3007 -0.0044 -8.0E-4 0.0052 -0.589 -0.111 0.699 -0.21 -0.039 0.25 -0.196 -0.037 0.233 3 C 13 0.7457 -0.4838 -0.4581 0.2669 0.8469 -0.4599 0.6105 0.2207 0.7607 -0.0013 -8.0E-4 0.0021 -0.67 -0.43 1.1 -0.239 -0.154 0.393 -0.223 -0.144 0.367 4 H 1 -0.0827 0.3152 0.9454 0.1208 0.9448 -0.3044 0.9892 -0.0891 0.1162 -0.0012 -8.0E-4 0.002 -0.646 -0.444 1.089 -0.23 -0.158 0.389 -0.215 -0.148 0.363 5 H 1 0.7206 -0.4109 -0.5585 0.4356 -0.3584 0.8257 0.5394 0.8383 0.0793 -0.0827 -0.082 0.1647 -14.167 -14.031 28.198 -5.055 -5.007 10.062 -4.725 -4.68 9.406 6 B 11 0.7737 -0.404 -0.488 0.5428 0.0255 0.8395 0.3267 0.9144 -0.239 -0.029 -0.0236 0.0526 -1.119 -0.909 2.028 -0.399 -0.324 0.724 -0.373 -0.303 0.677 7 N 14 -0.189 0.2087 0.9595 0.9311 -0.2722 0.2426 0.3119 0.9393 -0.1429 -0.0206 -0.0152 0.0357 -0.793 -0.585 1.378 -0.283 -0.209 0.492 -0.264 -0.195 0.46 8 N 14 0.1519 0.9513 0.2683 0.2485 -0.2995 0.9212 0.9567 -0.0733 -0.2819 -0.0021 -0.0015 0.0036 -0.277 -0.202 0.479 -0.099 -0.072 0.171 -0.092 -0.067 0.16 9 C 13 0.2908 -0.0538 0.9553 0.1305 0.9913 0.0162 0.9479 -0.1199 -0.2953 -0.0012 -0.001 0.0022 -0.614 -0.553 1.167 -0.219 -0.197 0.416 -0.205 -0.185 0.389 10 H 1 0.2945 0.628 0.7203 -0.3493 0.7723 -0.5305 0.8895 0.0954 -0.4468 -0.002 -0.0016 0.0036 -1.07 -0.854 1.924 -0.382 -0.305 0.686 -0.357 -0.285 0.642 11 H 1 0.4624 0.1472 0.8744 0.1453 0.9602 -0.2386 0.8747 -0.2374 -0.4226 -0.0029 -0.0018 0.0048 -1.572 -0.981 2.553 -0.561 -0.35 0.911 -0.524 -0.327 0.851 12 H 1 -0.1701 0.8458 -0.5056 0.9486 0.0015 -0.3165 0.267 0.5335 0.8026 -0.0019 -0.0016 0.0034 -0.252 -0.209 0.461 -0.09 -0.075 0.164 -0.084 -0.07 0.154 13 C 13 -0.6741 0.6981 -0.2413 0.7093 0.5208 -0.4749 0.2059 0.4913 0.8463 -0.0014 -0.001 0.0024 -0.73 -0.541 1.271 -0.261 -0.193 0.454 -0.244 -0.18 0.424 14 H 1 -0.498 0.7793 -0.3803 0.8443 0.3356 -0.4178 0.1979 0.5292 0.8251 -0.003 -0.0017 0.0047 -1.601 -0.93 2.53 -0.571 -0.332 0.903 -0.534 -0.31 0.844 15 H 1 0.9493 -0.2697 0.1616 -0.3031 -0.6479 0.6988 0.0837 0.7124 0.6968 -0.0019 -0.0016 0.0035 -1.031 -0.84 1.871 -0.368 -0.3 0.667 -0.344 -0.28 0.624 16 H 1 0.8473 -0.4891 -0.207 0.2616 0.0451 0.9641 0.4622 0.8711 -0.1661 -0.0498 -0.0471 0.0969 -26.57 -25.132 51.702 -9.481 -8.968 18.448 -8.863 -8.383 17.246 17 H 1 0.8745 -0.4795 -0.073 0.2051 0.2293 0.9515 0.4395 0.847 -0.2989 -0.3307 -0.3272 0.6579 -44.373 -43.909 88.282 -15.833 -15.668 31.501 -14.801 -14.646 29.448 18 C 13 0.89 -0.4559 -0.0028 0.3831 0.7512 -0.5375 0.2472 0.4773 0.8433 -0.0421 -0.0072 0.0494 -22.472 -3.861 26.333 -8.019 -1.378 9.396 -7.496 -1.288 8.784 19 H 1 0.3927 -0.5992 0.6977 0.5541 0.7596 0.3405 0.734 -0.2529 -0.6303 -0.0088 -0.0052 0.014 -1.177 -0.697 1.875 -0.42 -0.249 0.669 -0.393 -0.233 0.625 20 C 13 -0.5073 0.4471 0.7367 0.6445 0.7644 -0.0201 0.5721 -0.4646 0.6759 -0.0118 -1.0E-4 0.0119 -1.582 -0.018 1.6 -0.564 -0.007 0.571 -0.528 -0.006 0.534 21 C 13 0.0982 0.198 0.9753 0.8307 -0.5559 0.0293 0.548 0.8073 -0.2191 -0.0434 -0.0277 0.0712 3.144 2.005 -5.149 1.122 0.715 -1.837 1.049 0.669 -1.717 22 O 17 0.1255 0.3618 0.9238 0.9596 -0.2806 -0.0205 0.2518 0.889 -0.3824 -0.0469 -0.0321 0.079 3.394 2.321 -5.715 1.211 0.828 -2.039 1.132 0.774 -1.906 23 O 17 0.7365 -0.5649 -0.372 0.4497 -0.0019 0.8932 0.5053 0.8251 -0.2527 -0.1757 -0.1713 0.347 12.716 12.396 -25.112 4.538 4.423 -8.961 4.242 4.135 -8.376 24 O 17 0.9354 -0.2424 0.2573 -0.1279 0.4464 0.8856 0.3295 0.8614 -0.3866 -0.1444 -0.1389 0.2833 10.448 10.05 -20.498 3.728 3.586 -7.314 3.485 3.352 -6.837 25 O 17 0.063 0.2526 0.9655 0.3393 0.9044 -0.2588 0.9386 -0.3439 0.0288 -0.0024 -7.0E-4 0.0031 -0.318 -0.101 0.419 -0.114 -0.036 0.15 -0.106 -0.034 0.14 26 C 13 -0.0857 0.2147 0.9729 0.2416 0.9518 -0.1887 0.9666 -0.2189 0.1335 -0.0015 -0.0013 0.0028 -0.804 -0.715 1.519 -0.287 -0.255 0.542 -0.268 -0.239 0.507 27 H 1 -0.0372 -0.2286 0.9728 0.5125 0.8314 0.2149 0.8579 -0.5065 -0.0862 -0.0019 -0.0016 0.0034 -0.994 -0.842 1.836 -0.355 -0.3 0.655 -0.332 -0.281 0.613 28 H 1 0.0785 0.9908 -0.1101 0.2715 0.085 0.9587 0.9592 -0.1052 -0.2623 -0.0019 -0.0015 0.0034 -1.016 -0.809 1.825 -0.362 -0.289 0.651 -0.339 -0.27 0.609 29 H 1 0.1251 0.1069 0.9864 0.679 0.7157 -0.1637 0.7234 -0.6902 -0.017 -0.0024 -8.0E-4 0.0032 -0.321 -0.109 0.43 -0.115 -0.039 0.153 -0.107 -0.036 0.143 30 C 13 0.2601 0.0944 0.961 0.606 0.7588 -0.2386 0.7517 -0.6444 -0.1402 -0.0015 -0.0013 0.0029 -0.801 -0.72 1.521 -0.286 -0.257 0.543 -0.267 -0.24 0.507 31 H 1 0.7633 0.6452 0.0315 -0.155 0.1357 0.9785 -0.6271 0.7518 -0.2036 -0.0019 -0.0016 0.0035 -1.027 -0.844 1.871 -0.367 -0.301 0.668 -0.343 -0.281 0.624 32 H 1 -0.2862 -0.4077 0.8671 0.2946 0.8237 0.4845 0.9118 -0.3941 0.1156 -0.0019 -0.0016 0.0035 -0.998 -0.858 1.856 -0.356 -0.306 0.662 -0.333 -0.286 0.619 33 H 1 -0.1163 0.2407 0.9636 0.7816 -0.5764 0.2383 0.6128 0.7809 -0.1211 -0.1224 -0.1103 0.2327 -61.447 -55.42 116.868 -21.926 -19.775 41.701 -20.497 -18.486 38.983 34 F 19 -2.31242398e+00 6.63112365e-01 -6.54799433e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 6 1 1 5 7 7 6 1 1 1 6 1 1 1 1 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 9 9 -0.021438811 -0.008250262 -0.011338657 0.002835139 -0.000274533 0.001176927 0.002213207 0.000760794 0.002682903 0.000445649 -0.000117440 0.000038297 0.000186109 0.000263499 0.000383923 0.031755043 -0.006478347 0.032432600 0.001727477 0.002817975 0.003511196 0.004856320 -0.001191328 -0.000097556 -0.003732765 0.002305043 0.004646318 0.000252659 0.000081428 -0.000916726 0.000633956 0.000763673 -0.001609681 -0.000047913 -0.000417257 -0.000236131 0.002208408 -0.005414672 -0.001837206 -0.000426010 0.000818575 -0.000222541 -0.000163326 0.000298112 0.000130538 -0.000158868 0.001692007 -0.000823894 -0.001219904 0.000482991 -0.000568100 0.000546270 0.001404548 -0.001578726 -0.000054906 -0.000016162 0.000183451 0.001708273 -0.001241135 0.001113728 0.001359409 0.000834076 0.001127270 -0.000245890 -0.000328791 0.000029249 -0.001445548 0.000318961 -0.000577705 -0.000892490 -0.000915000 -0.000571134 -0.000863598 0.000578643 -0.000564343 0.000428603 -0.000741313 0.000033364 -0.000084137 0.000052515 -0.000023714 -0.000310385 0.000202651 0.000160544 -0.000040483 0.000153977 -0.000017845 0.000017555 0.000387197 -0.000048761 0.000004273 -0.000075301 -0.000025842 -0.000026713 -0.000046187 0.000040979 -0.000053261 0.000096053 -0.000046867 0.010575849 -0.017909728 -0.035242076 -0.030549190 0.029104742 0.008656217 0.035242076 0.007850092 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7563 0.7563 0.7560 0.7563 0.7562 0.7561 0.7562 0.7560 0.7562 0.7562 0.7566 0.7566 0.7562 0.7560 0.7561 0.7564 0.7562 0.7561 0.7559 0.7563 0.7563 0.7563 0.7562 0.7560 0.7561 0.7563 0.7561 0.7562 0.7562 0.7562 open 1 1 1 -1024.65309544132 -1024.65310131917 -0.000005877855 -1024.65310165280 -0.000000333627 -1024.65310168241 -0.000000029613 -1024.65310169070 -0.000000008288 -1024.65310169105 -0.000000000347 -1024.65310169116 -0.000000000114 -1024.65310169120 -0.000000000033 -1024.65310169121 -0.000000000016 -1024.65310169 9 0.7562 1.015645018464e+03 -5.659000576513e+03 1.989589265636e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572588416 LenY= 1572454750 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7562 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C H H B N N C H H H C H H H H C H C C O O O O C H H H C H H H F F 13 13 13 1 1 11 14 14 13 1 1 1 13 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 19 19 0.03511 0.00161 0.00050 -0.00008 -0.00011 0.13049 0.01326 0.00750 -0.00086 0.00001 0.00037 0.00025 -0.00095 0.00001 0.00041 0.00039 0.02670 0.19345 -0.00707 -0.02628 -0.02600 0.00071 0.00114 0.02611 0.02107 -0.00127 0.00000 0.00058 0.00052 -0.00123 -0.00000 0.00059 0.00055 0.03798 0.02891 39.47291 1.81546 0.56348 -0.36871 -0.49175 187.17650 4.28533 2.42206 -0.96928 0.06298 1.63819 1.13607 -1.06410 0.06175 1.85393 1.73174 119.33674 217.47307 -31.58722 -29.54702 -29.22638 -0.42997 -0.69263 -15.82963 -12.77158 -1.42931 0.00808 2.58098 2.32306 -1.37737 -0.01712 2.63610 2.44471 159.78635 121.63678 14.08491 0.64780 0.20106 -0.13156 -0.17547 66.78923 1.52911 0.86425 -0.34586 0.02247 0.58455 0.40538 -0.37970 0.02203 0.66153 0.61793 42.58232 77.59980 -11.27111 -10.54311 -10.42870 -0.15342 -0.24715 -5.64840 -4.55722 -0.51001 0.00288 0.92096 0.82892 -0.49148 -0.00611 0.94062 0.87233 57.01574 43.40303 13.16674 0.60557 0.18796 -0.12299 -0.16403 62.43536 1.42943 0.80791 -0.32332 0.02101 0.54644 0.37895 -0.35495 0.02060 0.61841 0.57765 39.80645 72.54121 -10.53636 -9.85583 -9.74887 -0.14342 -0.23103 -5.28020 -4.26014 -0.47677 0.00270 0.86092 0.77489 -0.45944 -0.00571 0.87931 0.81547 53.29899 40.57366 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 -0.006082 -0.003045 -0.000973 -0.000389 0.002221 -0.054127 -0.028565 -0.017375 0.003743 0.002139 0.002858 0.003441 -0.001358 -0.001212 -0.001756 -0.001971 -0.035431 -0.134469 -0.025303 -0.000194 -0.001955 0.000191 -0.017702 -0.050850 -0.088242 0.002891 0.002528 0.002350 0.002793 0.001166 0.000825 0.000233 0.002316 -0.042180 -0.074519 -0.007904 0.005200 0.003999 -0.000813 -0.000972 0.154695 0.054815 0.046070 -0.002420 -0.001145 -0.002189 -0.001553 -0.000684 -0.000447 -0.001039 0.000847 0.083341 0.303173 0.004203 0.004025 0.009903 0.031105 0.042650 0.149119 0.158042 -0.000932 -0.001142 -0.000611 -0.001662 0.000930 0.000530 0.001042 -0.000591 0.192159 0.185799 0.013986 -0.002155 -0.003025 0.001202 -0.001249 -0.100568 -0.026249 -0.028695 -0.001323 -0.000994 -0.000669 -0.001887 0.002042 0.001659 0.002795 0.001123 -0.047910 -0.168704 0.021099 -0.003831 -0.007948 -0.031296 -0.024948 -0.098270 -0.069800 -0.001959 -0.001386 -0.001738 -0.001132 -0.002096 -0.001355 -0.001275 -0.001725 -0.149980 -0.111280 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 -0.034482 -0.000569 0.001789 0.000501 -0.000342 0.109851 0.030869 0.024737 -0.000486 -0.000518 0.000433 -0.002086 0.000504 0.000315 0.001048 -0.000205 0.055143 0.262255 0.018232 0.007362 0.011449 0.038091 0.025317 0.168357 0.090910 -0.000803 -0.000612 -0.001888 -0.000315 -0.002104 -0.001929 -0.002360 -0.001820 0.184049 0.128776 0.017978 0.002186 0.000533 0.001648 0.000527 0.005427 -0.007227 -0.002523 -0.001536 -0.001113 -0.002717 -0.003077 0.000441 0.000175 0.000082 -0.000271 -0.013060 -0.103248 0.010568 -0.012421 0.002494 -0.015205 -0.012872 -0.065118 -0.038102 -0.000230 0.000400 -0.000665 -0.001190 -0.000097 -0.000389 0.000727 0.000533 -0.004111 0.025460 -0.025969 -0.002737 -0.003689 0.000473 -0.000216 0.012098 -0.028470 -0.013156 0.000294 0.000210 -0.000424 0.000798 0.002446 0.001591 0.002811 0.002954 -0.032148 -0.220715 0.020473 -0.005936 -0.014422 -0.023839 -0.035161 -0.118062 -0.110050 -0.000324 -0.000151 0.000219 0.000093 -0.000202 0.000289 -0.000806 -0.000203 -0.011379 0.053707 0.6447 0.7514 0.1406 -0.553 0.3314 0.7645 0.5278 -0.5706 0.6291 -0.0423 -0.0103 0.0526 -5.683 -1.379 7.062 -2.028 -0.492 2.52 -1.896 -0.46 2.355 1 C 13 0.7158 -0.1433 -0.6835 0.685 0.3347 0.6472 -0.136 0.9314 -0.3377 -0.005 -0.0013 0.0063 -0.673 -0.169 0.842 -0.24 -0.06 0.3 -0.225 -0.056 0.281 2 C 13 -0.2989 0.413 0.8603 0.9312 -0.0709 0.3575 0.2086 0.908 -0.3634 -0.005 -9.0E-4 0.0059 -0.668 -0.121 0.79 -0.239 -0.043 0.282 -0.223 -0.04 0.263 3 C 13 0.835 -0.3017 -0.4602 0.1542 0.9311 -0.3306 0.5282 0.2051 0.824 -0.0015 -9.0E-4 0.0024 -0.788 -0.479 1.268 -0.281 -0.171 0.452 -0.263 -0.16 0.423 4 H 1 -0.0968 0.3884 0.9164 0.1605 0.9148 -0.3707 0.9823 -0.1112 0.1509 -0.0014 -9.0E-4 0.0023 -0.745 -0.504 1.249 -0.266 -0.18 0.446 -0.248 -0.168 0.417 5 H 1 0.7435 -0.2904 -0.6024 0.5404 -0.2699 0.797 0.394 0.9181 0.0437 -0.1014 -0.101 0.2024 -17.367 -17.29 34.657 -6.197 -6.17 12.367 -5.793 -5.767 11.56 6 B 11 0.8438 -0.3878 -0.3709 0.4478 0.128 0.8849 0.2957 0.9128 -0.2817 -0.0396 -0.034 0.0736 -1.526 -1.312 2.839 -0.545 -0.468 1.013 -0.509 -0.438 0.947 7 N 14 -0.2569 0.241 0.9359 0.9126 -0.2581 0.317 0.3179 0.9356 -0.1536 -0.0314 -0.0252 0.0566 -1.211 -0.974 2.184 -0.432 -0.347 0.779 -0.404 -0.325 0.729 8 N 14 0.0233 0.9764 -0.2146 0.2815 0.1996 0.9386 0.9593 -0.0823 -0.2703 -0.0025 -0.0017 0.0042 -0.335 -0.231 0.566 -0.12 -0.082 0.202 -0.112 -0.077 0.189 9 C 13 0.2486 -0.2992 0.9212 0.2268 0.9426 0.245 0.9417 -0.1481 -0.3022 -0.0014 -0.0012 0.0026 -0.727 -0.649 1.375 -0.259 -0.231 0.491 -0.242 -0.216 0.459 10 H 1 0.226 0.7962 0.5613 0.4297 -0.5986 0.6761 0.8742 0.0884 -0.4774 -0.0024 -0.002 0.0044 -1.262 -1.078 2.34 -0.45 -0.385 0.835 -0.421 -0.36 0.781 11 H 1 0.4425 0.1215 0.8885 0.2185 0.9463 -0.2383 0.8698 -0.2996 -0.3921 -0.0033 -0.0022 0.0055 -1.766 -1.193 2.959 -0.63 -0.426 1.056 -0.589 -0.398 0.987 12 H 1 -0.2704 0.8451 -0.4612 0.9541 0.1714 -0.2454 0.1284 0.5064 0.8527 -0.0022 -0.0014 0.0036 -0.293 -0.185 0.478 -0.104 -0.066 0.171 -0.098 -0.062 0.159 13 C 13 -0.6444 0.6955 -0.3179 0.7604 0.5388 -0.3625 0.0808 0.4754 0.8761 -0.0015 -0.0011 0.0025 -0.782 -0.572 1.354 -0.279 -0.204 0.483 -0.261 -0.191 0.452 14 H 1 -0.557 0.7531 -0.3501 0.8252 0.4544 -0.3356 0.0936 0.4759 0.8745 -0.0031 -0.0012 0.0043 -1.665 -0.647 2.312 -0.594 -0.231 0.825 -0.555 -0.216 0.771 15 H 1 0.7807 -0.4204 0.4624 0.6223 0.5903 -0.514 -0.0568 0.689 0.7225 -0.002 -0.0019 0.004 -1.078 -1.036 2.114 -0.385 -0.37 0.754 -0.36 -0.345 0.705 16 H 1 0.9248 -0.3137 0.2151 -0.1293 0.2725 0.9534 0.3577 0.9096 -0.2114 -0.0572 -0.0553 0.1125 -30.506 -29.519 60.025 -10.885 -10.533 21.418 -10.176 -9.847 20.022 17 H 1 0.9014 -0.4322 -0.0261 0.1677 0.293 0.9413 0.3991 0.8529 -0.3366 -0.2572 -0.2558 0.513 -34.514 -34.326 68.84 -12.316 -12.248 24.564 -11.513 -11.45 22.963 18 C 13 0.9058 -0.4233 -0.0165 0.315 0.699 -0.6419 0.2832 0.5763 0.7666 -0.034 -0.0064 0.0404 -18.149 -3.404 21.553 -6.476 -1.215 7.691 -6.054 -1.136 7.189 19 H 1 0.6598 -0.0215 0.7511 -0.4247 0.8139 0.3964 0.6199 0.5806 -0.5279 -0.0146 -0.0027 0.0173 -1.956 -0.363 2.319 -0.698 -0.13 0.827 -0.652 -0.121 0.774 20 C 13 -0.4384 0.5238 0.7303 0.818 -0.1041 0.5657 0.3724 0.8454 -0.3828 -0.0198 -0.0017 0.0215 -2.655 -0.227 2.882 -0.948 -0.081 1.028 -0.886 -0.076 0.961 21 C 13 0.1175 0.2598 0.9585 0.8372 -0.5451 0.0451 0.5342 0.7971 -0.2815 -0.0396 -0.0254 0.065 2.867 1.84 -4.707 1.023 0.657 -1.68 0.956 0.614 -1.57 22 O 17 0.1336 0.3524 0.9263 0.939 -0.344 -0.0045 0.3171 0.8703 -0.3768 -0.0402 -0.0269 0.0671 2.907 1.948 -4.855 1.037 0.695 -1.732 0.97 0.65 -1.619 23 O 17 0.6598 -0.5693 -0.4904 0.5892 -0.013 0.8079 0.4663 0.822 -0.3268 -0.1477 -0.1439 0.2916 10.688 10.409 -21.098 3.814 3.714 -7.528 3.565 3.472 -7.037 24 O 17 0.924 -0.1666 0.3442 -0.245 0.4329 0.8675 0.2935 0.8859 -0.3592 -0.1188 -0.114 0.2328 8.598 8.246 -16.844 3.068 2.942 -6.01 2.868 2.75 -5.618 25 O 17 0.0961 0.3278 0.9399 0.1723 0.9245 -0.34 0.9803 -0.1946 -0.0324 -0.0021 -0.001 0.0031 -0.281 -0.129 0.41 -0.1 -0.046 0.146 -0.094 -0.043 0.137 26 C 13 -0.0367 0.3685 0.9289 0.1879 0.9155 -0.3558 0.9815 -0.1615 0.1028 -0.0015 -0.0012 0.0027 -0.78 -0.645 1.425 -0.278 -0.23 0.508 -0.26 -0.215 0.475 27 H 1 0.2358 0.1897 0.9531 0.3854 0.8821 -0.2709 0.8921 -0.4312 -0.1349 -0.0019 -0.0015 0.0034 -0.992 -0.802 1.794 -0.354 -0.286 0.64 -0.331 -0.268 0.598 28 H 1 0.0603 0.9975 -0.0371 0.2705 0.0195 0.9625 0.9608 -0.0681 -0.2687 -0.0017 -0.0015 0.0031 -0.899 -0.781 1.68 -0.321 -0.279 0.599 -0.3 -0.261 0.56 29 H 1 0.1241 0.1496 0.9809 0.6763 0.7106 -0.1939 0.7261 -0.6875 0.013 -0.0021 -0.001 0.0032 -0.287 -0.137 0.424 -0.102 -0.049 0.151 -0.096 -0.046 0.141 30 C 13 0.279 0.1343 0.9509 0.6245 0.7268 -0.2859 0.7295 -0.6736 -0.1189 -0.0014 -0.0012 0.0027 -0.762 -0.663 1.424 -0.272 -0.236 0.508 -0.254 -0.221 0.475 31 H 1 0.7772 0.6113 -0.1488 -0.0309 0.2733 0.9614 -0.6284 0.7427 -0.2313 -0.0018 -0.0015 0.0033 -0.94 -0.815 1.755 -0.335 -0.291 0.626 -0.314 -0.272 0.586 32 H 1 -0.1636 -0.0815 0.9832 0.4132 0.8993 0.1433 0.8958 -0.4297 0.1134 -0.0018 -0.0015 0.0033 -0.959 -0.779 1.737 -0.342 -0.278 0.62 -0.32 -0.26 0.58 33 H 1 -0.1976 0.1382 0.9705 0.8543 -0.4613 0.2396 0.4809 0.8764 -0.0269 -0.1508 -0.1427 0.2935 -75.717 -71.682 147.4 -27.018 -25.578 52.596 -25.257 -23.911 49.167 34 F 19 PT30101.500S Fri May 9 13:53:42 2025 -24.76587 -24.76572 -19.29415 -19.28182 -19.23068 -19.22213 -14.54284 -14.53746 -10.41434 -10.40814 -10.37558 -10.36337 -10.36113 -10.36014 -10.35414 -10.33697 -10.33653 -10.30849 -6.90963 -1.24871 -1.22054 -1.19293 -1.18335 -1.17207 -1.09716 -1.08592 -1.05346 -0.90227 -0.87690 -0.86367 -0.82175 -0.80229 -0.77580 -0.73874 -0.70774 -0.67175 -0.65785 -0.63766 -0.62323 -0.60963 -0.59583 -0.57913 -0.57580 -0.57544 -0.56602 -0.55926 -0.55439 -0.55315 -0.55032 -0.54848 -0.54394 -0.53977 -0.53225 -0.50911 -0.50151 -0.49564 -0.49391 -0.49145 -0.48060 -0.46923 -0.46126 -0.44784 -0.44598 -0.43914 -0.42511 -0.39923 -0.39307 -0.38505 -0.37167 -0.35926 -0.34872 -0.33961 -0.23769 0.05124 0.07735 0.09039 0.11996 0.14212 0.15634 0.16317 0.17121 0.17235 0.18345 0.19059 0.19416 0.19898 0.20805 0.21330 0.21540 0.22337 0.22646 0.22820 0.23654 0.24186 0.24360 0.27509 0.27612 0.28734 0.29524 0.30290 0.32076 0.32757 0.34315 0.35836 0.37335 0.39437 0.40253 0.41348 0.42757 0.43606 0.44576 0.46475 0.46871 0.48034 0.48578 0.50091 0.51524 0.51938 0.53765 0.53988 0.54854 0.55601 0.55993 0.56412 0.57475 0.58264 0.59894 0.60744 0.61976 0.63259 0.65518 0.66438 0.66665 0.67322 0.68279 0.69780 0.70199 0.70999 0.71339 0.71975 0.73145 0.73476 0.73579 0.74047 0.74482 0.74785 0.75592 0.75994 0.76411 0.76875 0.77326 0.77580 0.78493 0.78780 0.79371 0.80937 0.82306 0.83320 0.84001 0.84546 0.85754 0.89709 0.90376 0.91250 0.93671 0.94433 0.96675 0.97288 1.00881 1.01776 1.03408 1.05401 1.07120 1.08279 1.10428 1.11875 1.13977 1.14632 1.16522 1.17428 1.19174 1.21359 1.22577 1.23344 1.24597 1.26917 1.27036 1.28398 1.29836 1.31558 1.32648 1.33720 1.35439 1.36290 1.37449 1.38453 1.38721 1.39730 1.40971 1.42273 1.43719 1.45359 1.47023 1.49497 1.49915 1.53295 1.53758 1.57388 1.59012 1.59449 1.60908 1.61181 1.62145 1.63079 1.64554 1.64839 1.65342 1.66818 1.67484 1.68133 1.69356 1.69953 1.70827 1.72765 1.73835 1.75592 1.78163 1.80651 1.81512 1.82321 1.82926 1.83467 1.84889 1.85895 1.86062 1.86900 1.87357 1.87870 1.88435 1.88923 1.90549 1.91063 1.91892 1.94194 1.94714 1.95523 1.96660 1.98300 1.99293 1.99828 2.00823 2.01309 2.02126 2.03528 2.05256 2.06715 2.07351 2.08635 2.08700 2.09477 2.11995 2.12876 2.15564 2.16621 2.18272 2.18976 2.20101 2.21296 2.24944 2.28623 2.29921 2.30591 2.32791 2.34837 2.38187 2.39759 2.40024 2.41285 2.42893 2.43871 2.45900 2.46762 2.47454 2.49543 2.50699 2.51295 2.54353 2.54944 2.57541 2.64726 2.69350 2.72344 2.74176 2.74876 2.74983 2.75526 2.76159 2.77063 2.79328 2.79771 2.80895 2.81749 2.83511 2.87542 2.88778 2.90413 2.90746 2.92363 2.95237 2.97137 2.97952 3.00727 3.00970 3.01854 3.03183 3.04671 3.05329 3.06277 3.08919 3.09722 3.14046 3.17191 3.20682 3.21410 3.22250 3.23490 3.25051 3.27240 3.27659 3.29601 3.33868 3.35138 3.39466 3.40199 3.44727 3.53760 3.56994 3.57870 3.61404 3.67593 3.71079 3.72968 3.79769 3.83968 3.88565 3.89476 -24.76468 -24.76459 -19.29379 -19.28144 -19.22893 -19.22075 -14.54238 -14.53685 -10.41453 -10.40842 -10.37532 -10.36332 -10.36107 -10.36016 -10.35417 -10.33700 -10.33656 -10.30192 -6.90611 -1.24570 -1.21767 -1.19143 -1.18213 -1.17125 -1.09433 -1.08346 -1.05232 -0.90164 -0.86668 -0.86232 -0.82068 -0.80208 -0.77051 -0.73828 -0.70502 -0.66927 -0.65560 -0.63627 -0.61616 -0.60705 -0.59382 -0.57826 -0.57191 -0.56881 -0.56273 -0.55874 -0.55308 -0.55143 -0.54779 -0.54577 -0.54006 -0.53638 -0.52386 -0.50870 -0.49974 -0.49403 -0.49028 -0.48390 -0.47923 -0.46272 -0.45625 -0.44634 -0.44051 -0.43782 -0.42402 -0.39042 -0.37858 -0.37364 -0.36595 -0.35610 -0.34226 -0.33687 -0.01532 0.06075 0.07901 0.10300 0.12033 0.14235 0.15864 0.17174 0.17207 0.17917 0.18692 0.19180 0.19486 0.20020 0.20876 0.21463 0.21653 0.22396 0.22740 0.22993 0.23745 0.24260 0.24471 0.27696 0.27788 0.28924 0.29637 0.30483 0.32243 0.33031 0.34628 0.36159 0.37464 0.39619 0.41068 0.41734 0.43289 0.44043 0.45157 0.46678 0.47036 0.48629 0.48973 0.50191 0.51621 0.52049 0.54337 0.54666 0.54923 0.55775 0.56053 0.56727 0.57953 0.58426 0.60132 0.61106 0.62162 0.63311 0.65640 0.66494 0.66807 0.67531 0.68456 0.69975 0.70295 0.71156 0.71447 0.72084 0.73175 0.73591 0.73625 0.74281 0.74565 0.75011 0.75656 0.76213 0.76579 0.77066 0.77505 0.77831 0.78644 0.78962 0.79580 0.81024 0.82439 0.83449 0.84151 0.84651 0.86058 0.89846 0.90514 0.91553 0.94049 0.94609 0.96827 0.97523 1.01011 1.01921 1.03671 1.05882 1.07301 1.08433 1.10902 1.12214 1.14334 1.14850 1.16764 1.17646 1.19412 1.21623 1.22878 1.23636 1.24792 1.27132 1.27599 1.28576 1.30215 1.31773 1.32922 1.33876 1.35644 1.36472 1.37733 1.38858 1.38954 1.39894 1.41067 1.42485 1.44180 1.45742 1.47449 1.49818 1.50804 1.53565 1.54027 1.57671 1.59086 1.59653 1.61043 1.61212 1.62238 1.63164 1.64746 1.65178 1.65593 1.67004 1.67583 1.68278 1.69482 1.70112 1.70966 1.73045 1.74014 1.75918 1.78523 1.81063 1.81699 1.82471 1.83000 1.83621 1.84978 1.86000 1.86183 1.87250 1.87403 1.88044 1.88516 1.89025 1.90697 1.91277 1.91982 1.94257 1.94779 1.95597 1.96888 1.98441 1.99462 1.99972 2.01032 2.01420 2.02285 2.03965 2.05581 2.06872 2.07697 2.08742 2.08947 2.09572 2.12117 2.12964 2.15693 2.16668 2.18591 2.19342 2.20151 2.21580 2.25235 2.29157 2.30687 2.31193 2.32915 2.35003 2.38273 2.39835 2.40051 2.41311 2.43076 2.44046 2.46158 2.47490 2.47669 2.49563 2.51027 2.51431 2.54545 2.55331 2.57735 2.64769 2.69809 2.72437 2.74615 2.74957 2.75437 2.75627 2.76242 2.77660 2.79509 2.80046 2.81045 2.82316 2.83606 2.87600 2.88886 2.90477 2.90820 2.93335 2.95352 2.97229 2.98100 3.00877 3.01071 3.01998 3.03271 3.04732 3.05652 3.06364 3.09093 3.09900 3.14171 3.17412 3.20900 3.21519 3.22451 3.23718 3.25206 3.27394 3.28024 3.29947 3.34267 3.35427 3.39624 3.40434 3.45002 3.53848 3.57082 3.57925 3.61740 3.67793 3.71188 3.73108 3.79926 3.84180 3.88852 3.89748 2-A. -2.23347336e+00 2.01370318e-01 -4.96378452e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6769 0.5118 -1.2617 5.8379 -86.3620 -109.7837 -112.1963 -2.2554 1.1518 10.5094 16.4186 -7.0030 -9.4156 -2.2554 1.1518 10.5094 10.4997 16.3744 -10.0001 -6.8156 4.7053 10.6323 -20.2394 -11.2235 -13.5529 -2.1143 -2610.1905 -1549.4381 -1009.8771 -79.4009 -6.8417 -63.7523 -12.7010 23.5692 39.8199 -774.7139 -659.4090 -446.2680 -11.5838 -14.5591 6.6749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1024.6531017 0.756194 0. 0.750028 7.234E-9 3.592E-6 11.8600952,0.2080142,-12.0681094,-2.2408796,2.3510053,4.8408904 C01 [X(C10H16B1F2N2O4)] -2.2140767 0.1668072 -0.5876943 0.000001768 -0.000001614 0.000001569 -0.000000318 -0.000001732 0.000000115 -0.000000953 -0.000000597 0.000000887 0.000000185 -0.000000097 0.000000311 -0.000000105 -0.000000447 0.000000291 -0.000000165 0.000001388 -0.000001381 -0.000001382 -0.000001753 0.000000530 0.000004690 0.000004259 -0.000001455 -0.000001239 0.000000311 0.000000096 0.000000314 0.000000228 -0.000000189 0.000000034 -0.000001559 0.000000812 0.000000949 -0.000000383 0.000000329 0.000001456 0.000000825 -0.000000290 0.000000317 0.000000834 -0.000000659 0.000001600 0.000005250 -0.000000176 0.000000681 0.000001192 0.000001794 0.000017198 -0.000001832 0.000010825 -0.000006873 -0.000002896 -0.000000545 -0.000000825 0.000002930 -0.000001791 -0.000004932 -0.000002704 0.000001417 -0.000002119 -0.000006685 0.000002458 0.000000131 0.000001967 -0.000003004 0.000002341 0.000001579 -0.000001904 -0.000000003 -0.000004614 0.000001042 -0.000001725 -0.000001078 -0.000000150 0.000000884 0.000000757 0.000000403 0.000000404 0.000000390 -0.000000130 0.000000304 0.000001050 -0.000000545 0.000000050 0.000001204 -0.000000098 -0.000001381 -0.000000568 0.000001179 -0.000001379 -0.000000504 0.000000135 -0.000000464 0.000000481 0.000000118 -0.000001231 -0.000002471 0.000001035 0.000004526 -0.000005822 -0.000014774 -0.000012739 0.000012712 0.000001743 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4NNCHHHCHHHHC3HC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;s6;;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.1877,-1.1528,.8043;-2.3573,-1.5157,-1.0551;-3.0621,-.6398,-.2934;-2.5702,-1.9358,-2.0327;-4.0199,-.1582,-.465;.0491,-.9994,1.8438;-1.2131,-1.8233,-.3612;-2.3228,-.4243,.8473;-2.6475,.5497,1.8788;-3.6707,.9059,1.7124;-2.5645,.0927,2.8696;-1.9472,1.395,1.8144;-.1131,-2.612,-.9056;-.4984,-3.2062,-1.7423;.6786,-1.929,-1.248;.2849,-3.2711,-.1288;.6137,.146,1.2958;1.3091,1.1093,.3129;1.5812,1.888,1.0267;2.3969,.2263,-.1211;.1828,1.4071,-.5663;-.5016,2.4889,-.1114;3.4705,.3853,.6715;-.1934,.7786,-1.5295;2.3658,-.5896,-1.0143;4.5362,-.5202,.4594;5.3106,-.2602,1.19;4.2019,-1.5564,.6161;4.9349,-.4324,-.562;-1.6274,2.868,-.8749;-2.0505,3.7532,-.3853;-1.3432,3.1109,-1.9095;-2.3755,2.0605,-.9114;-.3671,-.747,3.1358;.9875,-2.0021,1.7411; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 99 C1[X(C10H16BF2N2O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4NNCHHHCHHHHC3HC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;s6;;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.1877,-1.1528,.8043;-2.3573,-1.5157,-1.0551;-3.0621,-.6398,-.2934;-2.5702,-1.9358,-2.0327;-4.0199,-.1582,-.465;.0491,-.9994,1.8438;-1.2131,-1.8233,-.3612;-2.3228,-.4243,.8473;-2.6475,.5497,1.8788;-3.6707,.9059,1.7124;-2.5645,.0927,2.8696;-1.9472,1.395,1.8144;-.1131,-2.612,-.9056;-.4984,-3.2062,-1.7423;.6786,-1.929,-1.248;.2849,-3.2711,-.1288;.6137,.146,1.2958;1.3091,1.1093,.3129;1.5812,1.888,1.0267;2.3969,.2263,-.1211;.1828,1.4071,-.5663;-.5016,2.4889,-.1114;3.4705,.3853,.6715;-.1934,.7786,-1.5295;2.3658,-.5896,-1.0143;4.5362,-.5202,.4594;5.3106,-.2602,1.19;4.2019,-1.5564,.6161;4.9349,-.4324,-.562;-1.6274,2.868,-.8749;-2.0505,3.7532,-.3853;-1.3432,3.1109,-1.9095;-2.3755,2.0605,-.9114;-.3671,-.747,3.1358;.9875,-2.0021,1.7411; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 1 1 11 14 14 12 1 1 1 12 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 18.9984032 18.9984032 0 0 0 1 1 3 2 2 0 1 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "B_2COOMe_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 6 6 7 8 9 9 9 13 13 13 17 18 18 18 20 20 21 21 22 23 26 26 26 30 30 30 6 7 8 3 4 7 5 8 17 34 35 13 9 10 11 12 14 15 16 18 19 20 21 23 25 22 24 30 26 27 28 29 31 32 33 1.623 1.3448 1.3494 1.358 1.0852 1.373 1.0857 1.3763 1.3896 1.3806 1.3771 1.459 1.4554 1.0962 1.0942 1.0996 1.0961 1.1003 1.0938 1.542 1.0908 1.4668 1.4595 1.3439 1.2102 1.3585 1.2102 1.4121 1.4145 1.096 1.1 1.1 1.0965 1.1001 1.1014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 7 3 3 4 2 2 5 1 1 1 17 17 34 1 1 2 1 1 3 8 8 8 10 10 11 7 7 7 14 14 15 6 17 17 17 19 19 20 18 18 23 18 18 22 21 20 23 23 23 27 27 28 22 22 22 31 31 32 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 18 18 18 18 18 18 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 7 8 8 4 7 7 5 8 8 17 34 35 34 35 35 2 13 13 3 9 9 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 21 20 21 21 23 25 25 22 24 24 30 26 27 28 29 28 29 29 31 32 33 32 33 33 128.0717 124.7203 106.3139 130.7809 107.0705 122.1454 130.9468 106.6835 122.3696 97.7558 112.7623 113.745 109.9308 107.0934 114.0976 110.0004 125.3585 124.1135 109.9293 124.8563 124.9195 108.5459 110.2054 109.3228 110.1195 109.6204 109.0122 108.2325 108.8473 109.5806 110.6077 110.0848 109.4599 161.721 98.1219 98.4512 99.407 115.9974 116.1716 121.1268 110.2857 127.2427 122.3888 110.4617 127.8363 121.5643 115.7496 115.9532 106.2883 110.6541 111.1785 110.0728 110.1178 108.5243 106.4346 111.2084 111.2558 109.9664 110.1599 107.8299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 7 8 8 8 6 6 8 8 6 6 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 34 35 1 1 1 2 2 2 1 1 1 3 3 3 6 6 6 17 17 19 19 21 21 17 17 19 19 20 20 18 25 18 24 21 21 21 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 22 22 22 23 23 23 6 6 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 7 7 7 7 8 8 8 8 17 17 17 13 13 13 13 13 13 9 9 9 9 9 9 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 23 23 22 22 30 30 30 26 26 26 17 34 35 17 34 35 2 13 2 13 3 9 3 9 5 8 5 8 1 13 1 13 1 9 1 9 18 18 18 14 15 16 14 15 16 10 11 12 10 11 12 19 20 21 23 25 23 25 23 25 22 24 22 24 22 24 26 26 30 30 31 32 33 27 28 29 89.5315 -154.986 -23.0497 -78.1311 37.3514 169.2877 -169.2071 2.7175 0.2489 172.1735 169.9675 -4.0425 0.0616 -173.9485 1.3024 -178.8569 -179.3565 0.4842 -0.4657 -172.5118 178.9451 6.8989 -0.3465 173.659 179.5111 -6.4835 -64.5206 177.7857 53.3222 167.8794 -71.8548 47.818 -21.2949 98.9708 -141.3563 -174.2007 -53.5313 66.264 12.6709 133.3404 -106.8643 -163.3655 -45.4068 78.2591 -90.4498 86.2744 12.9279 -170.3479 163.1254 -20.1504 89.9768 -85.7625 -13.9678 170.2929 -164.1164 20.1443 172.8562 -4.0557 -179.364 -3.3128 -179.2334 -59.4752 60.7472 -179.1858 -59.6958 60.9795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00689 0.00068 0.00125 0.00145 0.00239 0.00292 0.00426 0.00508 0.00652 0.00980 0.01045 0.01238 0.01457 0.01785 0.01993 0.02367 0.02513 0.03021 0.03679 0.04683 0.04976 0.05039 0.05416 0.05614 0.05776 0.05898 0.06080 0.06290 0.07007 0.07488 0.08226 0.08253 0.08445 0.08469 0.08715 0.10259 0.10633 0.11094 0.12618 0.12979 0.13206 0.13311 0.13546 0.13758 0.14232 0.15312 0.17812 0.18337 0.18669 0.18782 0.18952 0.18964 0.19057 0.19085 0.19761 0.20036 0.21768 0.22956 0.23484 0.24157 0.26019 0.26228 0.26644 0.28501 0.29781 0.32095 0.33806 0.34194 0.34395 0.34453 0.34459 0.34486 0.34811 0.35365 0.35498 0.35536 0.35580 0.35705 0.36062 0.36922 0.37270 0.37993 0.38317 0.38494 0.38729 0.38975 0.39687 0.40105 0.42213 0.44856 0.45180 0.47855 0.48754 0.49932 0.51577 0.59992 0.69913 0.88348 0.90443 R20 R9 A34 D50 D49 1 -0.71005 0.38128 0.21073 -0.20459 -0.17322 D56 D2 D55 D53 D5 Angle between quadratic step and forces= 83.53 degrees. 1 2 0.00060039 0.00000054 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.06699 2.54133 2.55006 2.56620 2.05069 2.59455 2.05162 2.60080 2.62594 2.60905 2.60237 2.75702 2.75024 2.07150 2.06780 2.07788 2.07128 2.07928 2.06692 2.91395 2.06134 2.77182 2.75805 2.53956 2.28691 2.56720 2.28689 2.66856 2.67302 2.07116 2.07875 2.07864 2.07210 2.07880 2.08134 2.23527 2.17678 1.85553 2.28256 1.86873 2.13184 2.28545 1.86198 2.13575 1.70616 1.96807 1.98522 1.91865 1.86913 1.99138 1.91987 2.18792 2.16619 1.91863 2.17915 2.18026 1.89448 1.92345 1.90804 1.92195 1.91324 1.90262 1.88901 1.89974 1.91254 1.93047 1.92134 1.91044 2.82256 1.71255 1.71830 1.73498 2.02454 2.02758 2.11406 1.92485 2.22080 2.13609 1.92792 2.23116 2.12170 2.02021 2.02376 1.85508 1.93128 1.94043 1.92113 1.92192 1.89411 1.85763 1.94095 1.94178 1.91928 1.92265 1.88199 1.56262 -2.70502 -0.40229 -1.36365 0.65190 2.95463 -2.95322 0.04743 0.00434 3.00499 2.96649 -0.07056 0.00108 -3.03597 0.02273 -3.12164 -3.13036 0.00845 -0.00813 -3.01090 3.12318 0.12041 -0.00605 3.03092 3.13306 -0.11316 -1.12610 3.10295 0.93065 2.93005 -1.25410 0.83458 -0.37167 1.72737 -2.46713 -3.04038 -0.93430 1.15653 0.22115 2.32723 -1.86513 -2.85127 -0.79250 1.36588 -1.57865 1.50577 0.22564 -2.97313 2.84708 -0.35169 1.57039 -1.49684 -0.24378 2.97217 -2.86437 0.35158 3.01691 -0.07079 -3.13049 -0.05782 -3.12821 -1.03804 1.06024 -3.12738 -1.04189 1.06429 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00025 -0.00004 -0.00005 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00056 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00020 -0.00005 -0.00001 -0.00002 -0.00009 0.00000 -0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00000 0.00003 0.00000 -0.00001 0.00011 0.00008 0.00013 -0.00004 -0.00008 -0.00005 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00014 -0.00008 -0.00014 -0.00044 -0.00038 -0.00044 -0.00030 -0.00053 -0.00004 -0.00027 0.00030 0.00015 0.00006 -0.00009 0.00005 0.00007 0.00001 0.00003 0.00000 0.00023 -0.00003 0.00020 -0.00005 0.00010 -0.00003 0.00012 0.00179 0.00176 0.00183 0.00034 0.00032 0.00031 0.00007 0.00006 0.00004 -0.00066 -0.00064 -0.00062 -0.00083 -0.00081 -0.00079 -0.00207 -0.00206 -0.00205 -0.00011 -0.00012 0.00005 0.00005 -0.00030 -0.00031 -0.00005 -0.00005 -0.00023 -0.00022 0.00012 0.00012 0.00007 0.00007 0.00009 0.00009 -0.00035 -0.00037 -0.00036 0.00030 0.00032 0.00031 -0.00004 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00025 -0.00004 -0.00005 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00056 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00020 -0.00005 -0.00001 -0.00002 -0.00009 0.00000 -0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00000 0.00003 0.00000 -0.00001 0.00011 0.00008 0.00013 -0.00004 -0.00008 -0.00005 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00014 -0.00008 -0.00014 -0.00044 -0.00038 -0.00044 -0.00030 -0.00053 -0.00004 -0.00027 0.00030 0.00015 0.00006 -0.00009 0.00005 0.00007 0.00001 0.00003 0.00000 0.00023 -0.00003 0.00020 -0.00005 0.00010 -0.00003 0.00012 0.00179 0.00176 0.00183 0.00034 0.00032 0.00031 0.00007 0.00006 0.00004 -0.00066 -0.00064 -0.00062 -0.00083 -0.00081 -0.00079 -0.00207 -0.00206 -0.00205 -0.00011 -0.00012 0.00005 0.00005 -0.00030 -0.00031 -0.00005 -0.00005 -0.00023 -0.00022 0.00012 0.00012 0.00007 0.00007 0.00009 0.00009 -0.00035 -0.00037 -0.00036 0.00030 0.00032 0.00031 3.06695 2.54133 2.55006 2.56621 2.05069 2.59454 2.05162 2.60080 2.62619 2.60901 2.60232 2.75702 2.75024 2.07150 2.06781 2.07788 2.07128 2.07929 2.06692 2.91339 2.06134 2.77183 2.75805 2.53957 2.28691 2.56720 2.28690 2.66856 2.67302 2.07116 2.07875 2.07864 2.07210 2.07880 2.08133 2.23527 2.17682 1.85553 2.28255 1.86874 2.13184 2.28545 1.86198 2.13575 1.70636 1.96802 1.98521 1.91863 1.86904 1.99138 1.91987 2.18788 2.16620 1.91862 2.17916 2.18027 1.89447 1.92347 1.90803 1.92196 1.91322 1.90263 1.88901 1.89972 1.91253 1.93047 1.92137 1.91044 2.82256 1.71266 1.71838 1.73510 2.02450 2.02750 2.11402 1.92486 2.22080 2.13608 1.92791 2.23117 2.12170 2.02024 2.02378 1.85508 1.93130 1.94042 1.92114 1.92191 1.89410 1.85763 1.94095 1.94178 1.91926 1.92266 1.88200 1.56248 -2.70510 -0.40243 -1.36409 0.65152 2.95419 -2.95352 0.04690 0.00431 3.00473 2.96680 -0.07040 0.00113 -3.03607 0.02278 -3.12157 -3.13035 0.00848 -0.00812 -3.01067 3.12315 0.12061 -0.00610 3.03102 3.13302 -0.11304 -1.12431 3.10471 0.93248 2.93039 -1.25378 0.83489 -0.37159 1.72742 -2.46709 -3.04104 -0.93494 1.15591 0.22032 2.32642 -1.86593 -2.85334 -0.79456 1.36383 -1.57876 1.50566 0.22569 -2.97308 2.84677 -0.35200 1.57034 -1.49688 -0.24401 2.97195 -2.86426 0.35171 3.01698 -0.07071 -3.13040 -0.05773 -3.12856 -1.03841 1.05988 -3.12708 -1.04157 1.06460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.002067 0.000600 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.610460e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 365 A 346 A 346 587 365 73 72 1629.1437358006 35 35 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0305450792 0.000000 2.226351 0.000000 2.231865 1.357977 0.000000 3.251575 1.085177 2.224137 0.000000 3.258989 2.226025 1.085669 2.778344 0.000000 1.622982 3.802761 3.791659 4.771311 4.753376 0.000000 1.344815 1.372979 2.196315 2.155961 3.265092 2.671029 0.000000 1.349434 2.193479 1.376282 3.261948 2.161652 2.636264 2.156158 0.000000 2.486743 3.599685 2.511046 4.635054 2.806757 3.110024 3.564540 1.455363 0.000000 3.350822 3.904865 2.604366 4.828254 2.448467 4.181429 4.217553 2.081963 1.096191 0.000000 2.777136 4.246564 3.284653 5.305466 3.646995 3.012601 3.991940 2.101306 1.094233 1.795599 0.000000 2.843972 4.107779 3.134663 5.126629 3.450172 3.117501 3.953358 2.094316 1.099568 1.794480 1.786146 0.000000 2.491560 2.502086 3.600118 2.786534 4.634424 3.191648 1.458951 3.569544 4.916543 5.646774 5.251421 5.178628 0.000000 3.343100 2.604881 3.906151 2.447577 4.829320 4.246161 2.081001 4.215823 5.642444 6.237562 6.034979 5.993265 1.096076 0.000000 2.880560 3.069989 4.070193 3.342291 5.081806 3.289361 2.091981 3.957682 5.194591 5.976392 5.617827 5.227024 1.100306 1.805828 0.000000 2.743435 3.304647 4.260665 3.682358 5.322988 3.017868 2.096291 3.982112 5.218003 6.040199 5.331492 5.525408 1.093767 1.794744 1.791332 0.000000 2.274583 4.136984 4.081002 5.054743 4.966139 1.389587 3.156143 3.024833 3.337335 4.371138 3.546862 2.895976 3.603009 4.658773 3.283447 3.716761 0.000000 3.404839 4.712145 4.747061 5.461114 5.532580 2.894465 3.926350 3.978535 4.291826 5.176728 4.751302 3.597145 4.166068 5.110236 3.473506 4.520184 1.541995 0.000000 4.118607 5.606285 5.449122 6.419949 6.146866 3.369223 4.848510 4.540994 4.516513 5.386785 4.879125 3.648715 5.182164 6.159755 4.534106 5.443468 2.010695 1.090813 0.000000 3.950684 5.148702 5.529993 5.744684 6.437475 3.297755 4.158223 4.861811 5.435986 6.374917 5.794603 4.897245 3.869361 4.774211 2.977855 4.085600 2.279039 1.466784 2.178066 0.000000 3.210957 3.903071 3.846327 4.572194 4.485886 3.408498 3.525098 3.410428 3.837248 4.504828 4.591390 3.194491 4.044321 4.809360 3.440983 4.699755 2.289882 1.459496 2.173562 2.548501 0.000000 3.817199 4.513349 4.046960 5.248632 4.416996 4.036593 4.377570 3.566893 3.510864 3.984367 4.345496 2.644806 5.176959 5.923973 4.711940 5.813439 2.951807 2.315582 2.448417 3.677096 1.358505 0.000000 4.907370 6.368475 6.682547 7.013582 7.595513 3.872620 5.280204 5.852244 6.238066 7.235374 6.429423 5.628166 4.930905 5.871744 4.103035 4.915024 2.933976 2.307442 2.439933 1.343878 3.658528 4.562395 0.000000 3.188338 3.189192 3.430643 3.642823 4.080747 3.820925 3.028908 3.410405 4.206151 4.755825 5.044291 3.825895 3.448456 4.002082 2.858434 4.311685 3.005700 2.400311 3.303719 2.999776 1.210171 2.243033 4.292245 0.000000 4.031419 4.813201 5.475830 5.216686 6.423765 3.701915 3.841545 5.047438 5.899265 6.790521 6.313358 5.526490 3.201149 3.947197 2.166833 3.507818 2.991332 2.400940 3.304506 1.210180 2.992175 4.302843 2.238945 2.947366 0.000000 5.769095 7.127712 7.636428 7.662590 8.613436 4.720177 5.951979 6.870659 7.400290 8.423597 7.523582 6.894781 5.277800 6.116274 4.447512 5.097684 4.065669 3.618148 3.853965 2.338940 4.870157 5.895769 1.414500 5.292616 2.624336 0.000000 6.570711 8.087852 8.511590 8.677633 9.476658 5.353239 6.885423 7.642908 8.028773 9.071754 8.059926 7.470262 6.272180 7.142983 5.494007 6.005200 4.715658 4.319381 4.306913 3.231911 5.670872 6.559974 2.017841 6.226512 3.693186 1.096010 0.000000 5.408020 6.768867 7.377901 7.281625 8.409596 4.366147 5.509016 6.626274 7.276260 8.321235 7.319961 6.925160 4.695722 5.511515 4.003402 4.340243 4.029372 3.945461 4.347468 2.641886 5.131666 6.246377 2.075703 5.419884 2.639040 1.100027 1.799690 0.000000 6.314483 7.388687 8.004228 7.794245 8.959498 5.475453 6.306622 7.393333 8.025873 9.001153 8.263938 7.506649 5.509251 6.213542 4.563581 5.465192 4.739127 4.035955 4.376686 2.658895 5.095709 6.188129 2.082056 5.357461 2.613349 1.099967 1.800135 1.785731 0.000000 4.379511 4.447702 3.834258 5.030522 3.879407 5.015893 4.737483 3.780126 3.741443 3.836556 4.754144 3.082951 5.685520 6.238853 5.335604 6.473226 4.140539 3.623146 3.856462 4.872643 2.346601 1.412140 5.877410 2.617406 5.284004 7.158975 7.885831 7.468641 7.352232 0.000000 5.121387 5.320174 4.508968 5.945532 4.379957 5.653718 5.639069 4.364120 3.968043 3.890074 4.925215 3.226561 6.673891 7.258387 6.362415 7.406833 4.789146 4.331817 4.320006 5.682330 3.244185 2.018077 6.552920 3.688740 6.225737 7.896864 8.530838 8.263672 8.145365 1.096508 0.000000 5.056430 4.812820 4.431041 5.195146 4.465194 5.737589 5.172966 4.588826 4.755234 4.837079 5.782783 4.144453 5.939042 6.375490 5.470423 6.822826 4.784737 3.997473 4.320774 5.050521 2.652471 2.080431 6.104226 2.627916 5.315204 7.305030 8.077388 7.675336 7.333833 1.100053 1.798949 0.000000 3.831395 3.579102 2.853957 4.155189 2.797456 4.778375 4.091128 3.044706 3.184645 3.145625 4.266609 2.838377 5.191418 5.652597 5.035590 6.009672 4.179991 3.997498 4.409296 5.173502 2.662915 2.082048 6.283893 2.605181 5.432657 7.504049 8.299286 7.660167 7.731690 1.101396 1.802177 1.779086 0.000000 2.504838 4.702671 4.362772 5.742861 5.162811 1.380650 3.755444 3.027564 2.908831 3.958768 2.367339 2.971668 4.458269 5.464458 4.659246 4.177759 2.268290 3.771588 3.897139 4.381181 4.318410 4.586258 4.699164 4.911543 4.971698 5.590841 6.021633 5.280171 6.471854 5.544649 5.956869 6.425832 5.319382 0.000000 2.516043 4.386639 4.732224 5.186841 5.774067 1.377117 3.048693 3.774418 4.443304 5.491405 4.275265 4.489680 2.930661 3.973873 3.005924 2.366542 2.225387 3.438626 3.999412 3.227987 4.194566 5.081129 3.606794 4.452380 3.389340 4.053670 4.693355 3.434660 4.832267 6.115498 6.846487 6.700827 5.903384 2.314137 0.000000 C10H16BF2N2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4NNCHHHCHHHHC3HC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;s6;;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.1207,-1.217,.1128;-2.3032,-.9519,-1.7548;-3.053,-.4795,-.7259;-2.5072,-.9934,-2.8198;-4.0475,-.0443,-.7113;.1254,-1.3659,1.142;-1.1235,-1.4058,-1.2187;-2.3053,-.6471,.4174;-2.677,-.1548,1.7355;-3.7274,.1574,1.7077;-2.5372,-.9395,2.4853;-2.0429,.7053,1.9948;.0189,-1.8478,-2.0113;-.3408,-2.1162,-3.0113;.7497,-1.0273,-2.0698;.4827,-2.7155,-1.5335;.5906,-.0588,1.0635;1.1896,1.2517,.5144;1.4199,1.7276,1.4685;2.3294,.6804,-.2109;.0241,1.7669,-.1973;-.7278,2.5454,.6238;3.4064,.616,.5903;-.3269,1.5145,-1.3276;2.338,.2555,-1.344;4.5311,-.0603,.0624;5.301,-.0315,.8419;4.2782,-1.103,-.1802;4.8982,.4317,-.8504;-1.8961,3.0928,.0498;-2.372,3.6968,.8315;-1.6549,3.7242,-.8181;-2.583,2.3014,-.2893;-.2781,-1.6451,2.4325;1.1328,-2.1826,.6787; 0.4820335 0.3181841 0.2755569 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 365 365 365 365 365 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1024.65310169119 -1024.65310169 1 0.7562 1.015645019883e+03 -5.659000577546e+03 1.989589265250e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572588416 LenY= 1572454750 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7562 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10592 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.97D-14 1.00D-09 XBig12= 1.32D+02 3.67D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.97D-14 1.00D-09 XBig12= 2.40D+01 5.50D-01. 105 vectors produced by pass 2 Test12= 3.97D-14 1.00D-09 XBig12= 4.93D-01 1.51D-01. 105 vectors produced by pass 3 Test12= 3.97D-14 1.00D-09 XBig12= 1.00D-02 2.12D-02. 105 vectors produced by pass 4 Test12= 3.97D-14 1.00D-09 XBig12= 1.67D-04 1.62D-03. 105 vectors produced by pass 5 Test12= 3.97D-14 1.00D-09 XBig12= 1.81D-06 1.14D-04. 105 vectors produced by pass 6 Test12= 3.97D-14 1.00D-09 XBig12= 1.67D-08 9.18D-06. 62 vectors produced by pass 7 Test12= 3.97D-14 1.00D-09 XBig12= 1.24D-10 6.95D-07. 11 vectors produced by pass 8 Test12= 3.97D-14 1.00D-09 XBig12= 9.22D-13 6.44D-08. 3 vectors produced by pass 9 Test12= 3.97D-14 1.00D-09 XBig12= 7.58D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 811 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.858 -6.080 132.442 0.897 6.187 136.447 164.438 -9.071 139.844 3.097 7.679 171.529 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 C C C H H B N N C H H H C H H H H C H C C O O O O C H H H C H H H F F 13 13 13 1 1 11 14 14 13 1 1 1 13 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 19 19 0.03511 0.00161 0.00050 -0.00008 -0.00011 0.13049 0.01326 0.00750 -0.00086 0.00001 0.00037 0.00025 -0.00095 0.00001 0.00041 0.00039 0.02670 0.19345 -0.00707 -0.02628 -0.02600 0.00071 0.00114 0.02611 0.02107 -0.00127 0.00000 0.00058 0.00052 -0.00123 -0.00000 0.00059 0.00055 0.03798 0.02891 39.47268 1.81544 0.56344 -0.36871 -0.49174 187.17654 4.28544 2.42215 -0.96931 0.06298 1.63821 1.13610 -1.06415 0.06176 1.85398 1.73177 119.33666 217.47299 -31.58719 -29.54707 -29.22625 -0.43000 -0.69256 -15.82948 -12.77171 -1.42929 0.00808 2.58097 2.32305 -1.37738 -0.01712 2.63610 2.44471 159.78633 121.63688 14.08484 0.64779 0.20105 -0.13157 -0.17547 66.78924 1.52915 0.86428 -0.34588 0.02247 0.58455 0.40539 -0.37971 0.02204 0.66155 0.61794 42.58229 77.59977 -11.27110 -10.54313 -10.42865 -0.15343 -0.24712 -5.64835 -4.55726 -0.51001 0.00288 0.92095 0.82892 -0.49148 -0.00611 0.94063 0.87234 57.01574 43.40306 13.16667 0.60556 0.18794 -0.12299 -0.16403 62.43537 1.42947 0.80794 -0.32333 0.02101 0.54645 0.37896 -0.35496 0.02060 0.61842 0.57766 39.80642 72.54118 -10.53635 -9.85584 -9.74883 -0.14343 -0.23101 -5.28015 -4.26018 -0.47676 0.00270 0.86092 0.77489 -0.45944 -0.00571 0.87931 0.81547 53.29898 40.57370 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 -0.006082 -0.003045 -0.000973 -0.000389 0.002221 -0.054127 -0.028565 -0.017376 0.003743 0.002139 0.002858 0.003441 -0.001358 -0.001212 -0.001756 -0.001971 -0.035431 -0.134469 -0.025303 -0.000193 -0.001955 0.000191 -0.017702 -0.050849 -0.088241 0.002891 0.002528 0.002350 0.002793 0.001166 0.000825 0.000233 0.002316 -0.042180 -0.074519 -0.007904 0.005200 0.003999 -0.000813 -0.000972 0.154695 0.054815 0.046071 -0.002420 -0.001145 -0.002189 -0.001553 -0.000684 -0.000447 -0.001039 0.000847 0.083341 0.303173 0.004203 0.004024 0.009903 0.031105 0.042650 0.149119 0.158042 -0.000932 -0.001142 -0.000611 -0.001662 0.000930 0.000530 0.001042 -0.000591 0.192159 0.185799 0.013986 -0.002155 -0.003025 0.001202 -0.001249 -0.100568 -0.026250 -0.028695 -0.001323 -0.000994 -0.000669 -0.001887 0.002042 0.001659 0.002795 0.001123 -0.047910 -0.168704 0.021099 -0.003831 -0.007948 -0.031296 -0.024948 -0.098269 -0.069800 -0.001959 -0.001386 -0.001738 -0.001132 -0.002096 -0.001355 -0.001275 -0.001725 -0.149980 -0.111280 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 -0.034483 -0.000569 0.001789 0.000501 -0.000342 0.109851 0.030869 0.024737 -0.000486 -0.000518 0.000433 -0.002086 0.000504 0.000315 0.001048 -0.000205 0.055143 0.262255 0.018232 0.007362 0.011450 0.038091 0.025317 0.168356 0.090911 -0.000803 -0.000612 -0.001888 -0.000315 -0.002104 -0.001929 -0.002360 -0.001820 0.184049 0.128776 0.017978 0.002186 0.000533 0.001648 0.000527 0.005427 -0.007227 -0.002523 -0.001536 -0.001113 -0.002717 -0.003077 0.000441 0.000175 0.000082 -0.000271 -0.013060 -0.103248 0.010568 -0.012421 0.002494 -0.015205 -0.012872 -0.065118 -0.038103 -0.000230 0.000400 -0.000665 -0.001190 -0.000097 -0.000389 0.000727 0.000533 -0.004111 0.025460 -0.025969 -0.002737 -0.003689 0.000473 -0.000216 0.012098 -0.028470 -0.013156 0.000294 0.000210 -0.000424 0.000798 0.002446 0.001591 0.002811 0.002954 -0.032148 -0.220715 0.020472 -0.005935 -0.014422 -0.023839 -0.035160 -0.118062 -0.110050 -0.000324 -0.000151 0.000219 0.000093 -0.000202 0.000289 -0.000806 -0.000203 -0.011379 0.053706 0.6447 0.7514 0.1406 -0.553 0.3314 0.7645 0.5278 -0.5706 0.6291 -0.0424 -0.0103 0.0526 -5.683 -1.379 7.062 -2.028 -0.492 2.52 -1.896 -0.46 2.356 1 C 13 0.7158 -0.1433 -0.6835 0.6849 0.3347 0.6472 -0.136 0.9314 -0.3377 -0.005 -0.0013 0.0063 -0.673 -0.169 0.842 -0.24 -0.06 0.3 -0.225 -0.056 0.281 2 C 13 -0.2988 0.413 0.8603 0.9312 -0.0709 0.3575 0.2086 0.908 -0.3634 -0.005 -9.0E-4 0.0059 -0.668 -0.121 0.79 -0.239 -0.043 0.282 -0.223 -0.04 0.263 3 C 13 0.835 -0.3017 -0.4602 0.1542 0.9311 -0.3306 0.5282 0.2051 0.824 -0.0015 -9.0E-4 0.0024 -0.788 -0.479 1.268 -0.281 -0.171 0.452 -0.263 -0.16 0.423 4 H 1 -0.0968 0.3884 0.9164 0.1605 0.9148 -0.3707 0.9823 -0.1112 0.1509 -0.0014 -9.0E-4 0.0023 -0.745 -0.504 1.249 -0.266 -0.18 0.446 -0.248 -0.168 0.417 5 H 1 0.7435 -0.2904 -0.6024 0.5404 -0.2699 0.797 0.394 0.9181 0.0437 -0.1014 -0.101 0.2024 -17.367 -17.29 34.657 -6.197 -6.17 12.367 -5.793 -5.767 11.56 6 B 11 0.8438 -0.3878 -0.3709 0.4478 0.128 0.8849 0.2957 0.9128 -0.2817 -0.0396 -0.034 0.0736 -1.526 -1.312 2.839 -0.545 -0.468 1.013 -0.509 -0.438 0.947 7 N 14 -0.2569 0.241 0.9359 0.9126 -0.2581 0.317 0.3179 0.9356 -0.1536 -0.0314 -0.0252 0.0566 -1.211 -0.974 2.184 -0.432 -0.347 0.779 -0.404 -0.325 0.729 8 N 14 0.0233 0.9764 -0.2146 0.2815 0.1996 0.9386 0.9593 -0.0823 -0.2703 -0.0025 -0.0017 0.0042 -0.335 -0.231 0.566 -0.12 -0.082 0.202 -0.112 -0.077 0.189 9 C 13 0.2486 -0.2992 0.9212 0.2268 0.9426 0.245 0.9417 -0.1481 -0.3022 -0.0014 -0.0012 0.0026 -0.727 -0.649 1.375 -0.259 -0.231 0.491 -0.242 -0.216 0.459 10 H 1 0.226 0.7962 0.5613 0.4297 -0.5986 0.6761 0.8742 0.0884 -0.4774 -0.0024 -0.002 0.0044 -1.262 -1.078 2.34 -0.45 -0.385 0.835 -0.421 -0.36 0.781 11 H 1 0.4425 0.1215 0.8885 0.2185 0.9463 -0.2383 0.8698 -0.2996 -0.3921 -0.0033 -0.0022 0.0055 -1.766 -1.193 2.959 -0.63 -0.426 1.056 -0.589 -0.398 0.987 12 H 1 -0.2704 0.8451 -0.4612 0.9541 0.1714 -0.2454 0.1284 0.5064 0.8527 -0.0022 -0.0014 0.0036 -0.293 -0.185 0.478 -0.104 -0.066 0.171 -0.098 -0.062 0.159 13 C 13 -0.6444 0.6955 -0.3179 0.7604 0.5388 -0.3625 0.0808 0.4754 0.8761 -0.0015 -0.0011 0.0025 -0.782 -0.572 1.354 -0.279 -0.204 0.483 -0.261 -0.191 0.452 14 H 1 -0.557 0.7531 -0.3501 0.8252 0.4544 -0.3356 0.0936 0.4759 0.8745 -0.0031 -0.0012 0.0043 -1.665 -0.647 2.312 -0.594 -0.231 0.825 -0.555 -0.216 0.771 15 H 1 0.7806 -0.4205 0.4624 0.6224 0.5903 -0.514 -0.0568 0.689 0.7225 -0.002 -0.0019 0.004 -1.078 -1.036 2.114 -0.385 -0.37 0.754 -0.36 -0.345 0.705 16 H 1 0.9248 -0.3137 0.2151 -0.1293 0.2725 0.9534 0.3577 0.9096 -0.2114 -0.0572 -0.0553 0.1125 -30.506 -29.519 60.025 -10.885 -10.533 21.418 -10.176 -9.847 20.022 17 H 1 0.9014 -0.4321 -0.0261 0.1677 0.293 0.9413 0.3991 0.8529 -0.3366 -0.2572 -0.2558 0.513 -34.514 -34.326 68.84 -12.316 -12.248 24.564 -11.513 -11.45 22.963 18 C 13 0.9058 -0.4233 -0.0165 0.315 0.699 -0.6419 0.2832 0.5763 0.7666 -0.034 -0.0064 0.0404 -18.149 -3.404 21.553 -6.476 -1.215 7.691 -6.054 -1.136 7.189 19 H 1 0.6598 -0.0215 0.7511 -0.4247 0.8139 0.3964 0.6199 0.5806 -0.5279 -0.0146 -0.0027 0.0173 -1.956 -0.363 2.319 -0.698 -0.13 0.827 -0.652 -0.121 0.774 20 C 13 -0.4384 0.5238 0.7304 0.818 -0.1041 0.5657 0.3724 0.8454 -0.3828 -0.0198 -0.0017 0.0215 -2.655 -0.227 2.882 -0.948 -0.081 1.028 -0.886 -0.076 0.961 21 C 13 0.1175 0.2598 0.9585 0.8372 -0.5451 0.0451 0.5342 0.7971 -0.2815 -0.0396 -0.0254 0.065 2.867 1.84 -4.707 1.023 0.657 -1.68 0.956 0.614 -1.57 22 O 17 0.1336 0.3524 0.9263 0.939 -0.344 -0.0045 0.3171 0.8703 -0.3768 -0.0402 -0.0269 0.0671 2.907 1.948 -4.855 1.037 0.695 -1.732 0.97 0.65 -1.619 23 O 17 0.6598 -0.5693 -0.4904 0.5892 -0.013 0.8079 0.4663 0.822 -0.3268 -0.1477 -0.1439 0.2916 10.688 10.409 -21.098 3.814 3.714 -7.528 3.565 3.472 -7.037 24 O 17 0.924 -0.1666 0.3442 -0.245 0.4329 0.8675 0.2935 0.8859 -0.3592 -0.1188 -0.114 0.2328 8.598 8.246 -16.844 3.068 2.942 -6.01 2.868 2.75 -5.618 25 O 17 0.0961 0.3278 0.9399 0.1723 0.9245 -0.34 0.9803 -0.1946 -0.0324 -0.0021 -0.001 0.0031 -0.281 -0.129 0.41 -0.1 -0.046 0.146 -0.094 -0.043 0.137 26 C 13 -0.0367 0.3685 0.9289 0.1879 0.9155 -0.3558 0.9815 -0.1615 0.1028 -0.0015 -0.0012 0.0027 -0.78 -0.645 1.425 -0.278 -0.23 0.508 -0.26 -0.215 0.475 27 H 1 0.2358 0.1897 0.9531 0.3854 0.8821 -0.2709 0.8921 -0.4312 -0.1349 -0.0019 -0.0015 0.0034 -0.992 -0.802 1.794 -0.354 -0.286 0.64 -0.331 -0.268 0.598 28 H 1 0.0603 0.9975 -0.0371 0.2705 0.0195 0.9625 0.9608 -0.0681 -0.2687 -0.0017 -0.0015 0.0031 -0.899 -0.781 1.68 -0.321 -0.279 0.599 -0.3 -0.261 0.56 29 H 1 0.1241 0.1496 0.9809 0.6763 0.7106 -0.1939 0.7261 -0.6875 0.013 -0.0021 -0.001 0.0032 -0.287 -0.137 0.424 -0.102 -0.049 0.151 -0.096 -0.046 0.141 30 C 13 0.279 0.1343 0.9509 0.6245 0.7268 -0.2859 0.7295 -0.6736 -0.1189 -0.0014 -0.0012 0.0027 -0.762 -0.663 1.424 -0.272 -0.236 0.508 -0.254 -0.221 0.475 31 H 1 0.7772 0.6113 -0.1488 -0.0309 0.2733 0.9614 -0.6284 0.7427 -0.2313 -0.0018 -0.0015 0.0033 -0.94 -0.815 1.755 -0.335 -0.291 0.626 -0.314 -0.272 0.586 32 H 1 -0.1636 -0.0815 0.9832 0.4132 0.8993 0.1433 0.8958 -0.4297 0.1134 -0.0018 -0.0015 0.0033 -0.959 -0.779 1.737 -0.342 -0.278 0.62 -0.32 -0.26 0.58 33 H 1 -0.1976 0.1382 0.9705 0.8543 -0.4613 0.2396 0.4809 0.8764 -0.0269 -0.1508 -0.1427 0.2935 -75.717 -71.682 147.4 -27.018 -25.578 52.596 -25.257 -23.911 49.167 34 F 19 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT6524S Fri May 9 14:02:59 2025 -24.76587 -24.76572 -19.29415 -19.28182 -19.23068 -19.22214 -14.54284 -14.53746 -10.41434 -10.40814 -10.37558 -10.36337 -10.36113 -10.36014 -10.35414 -10.33697 -10.33653 -10.30849 -6.90963 -1.24871 -1.22054 -1.19293 -1.18335 -1.17207 -1.09716 -1.08592 -1.05346 -0.90227 -0.87690 -0.86367 -0.82175 -0.80229 -0.77580 -0.73874 -0.70774 -0.67175 -0.65785 -0.63766 -0.62323 -0.60963 -0.59583 -0.57913 -0.57580 -0.57544 -0.56602 -0.55926 -0.55439 -0.55315 -0.55032 -0.54848 -0.54394 -0.53977 -0.53225 -0.50911 -0.50151 -0.49564 -0.49391 -0.49145 -0.48060 -0.46923 -0.46126 -0.44784 -0.44598 -0.43914 -0.42511 -0.39923 -0.39307 -0.38505 -0.37167 -0.35926 -0.34872 -0.33961 -0.23769 0.05124 0.07735 0.09039 0.11996 0.14212 0.15634 0.16317 0.17121 0.17235 0.18345 0.19059 0.19416 0.19898 0.20805 0.21330 0.21540 0.22337 0.22646 0.22820 0.23654 0.24186 0.24360 0.27509 0.27612 0.28734 0.29524 0.30290 0.32076 0.32757 0.34315 0.35836 0.37335 0.39437 0.40253 0.41348 0.42757 0.43606 0.44576 0.46475 0.46871 0.48034 0.48578 0.50091 0.51524 0.51938 0.53765 0.53988 0.54854 0.55601 0.55993 0.56412 0.57475 0.58264 0.59894 0.60744 0.61976 0.63259 0.65518 0.66438 0.66665 0.67322 0.68279 0.69780 0.70199 0.70999 0.71339 0.71975 0.73145 0.73476 0.73579 0.74047 0.74482 0.74785 0.75592 0.75994 0.76411 0.76875 0.77326 0.77580 0.78493 0.78780 0.79371 0.80937 0.82306 0.83320 0.84001 0.84546 0.85754 0.89709 0.90376 0.91250 0.93671 0.94433 0.96675 0.97288 1.00881 1.01776 1.03408 1.05401 1.07120 1.08279 1.10428 1.11875 1.13977 1.14632 1.16522 1.17428 1.19174 1.21359 1.22577 1.23344 1.24597 1.26917 1.27036 1.28398 1.29836 1.31558 1.32648 1.33720 1.35439 1.36290 1.37449 1.38453 1.38721 1.39730 1.40971 1.42273 1.43719 1.45359 1.47023 1.49497 1.49915 1.53295 1.53758 1.57388 1.59012 1.59449 1.60908 1.61181 1.62145 1.63079 1.64554 1.64839 1.65342 1.66818 1.67484 1.68133 1.69356 1.69953 1.70827 1.72765 1.73835 1.75592 1.78163 1.80651 1.81512 1.82321 1.82926 1.83467 1.84889 1.85895 1.86062 1.86900 1.87357 1.87870 1.88435 1.88923 1.90549 1.91063 1.91892 1.94194 1.94714 1.95523 1.96660 1.98300 1.99293 1.99828 2.00823 2.01309 2.02126 2.03528 2.05256 2.06715 2.07351 2.08635 2.08700 2.09477 2.11995 2.12876 2.15564 2.16621 2.18272 2.18976 2.20101 2.21296 2.24944 2.28623 2.29921 2.30591 2.32791 2.34837 2.38187 2.39759 2.40024 2.41285 2.42893 2.43871 2.45900 2.46762 2.47454 2.49543 2.50699 2.51295 2.54353 2.54944 2.57541 2.64726 2.69350 2.72344 2.74176 2.74876 2.74983 2.75526 2.76159 2.77063 2.79328 2.79771 2.80895 2.81749 2.83511 2.87542 2.88778 2.90413 2.90746 2.92363 2.95237 2.97137 2.97952 3.00727 3.00970 3.01854 3.03183 3.04671 3.05329 3.06277 3.08919 3.09722 3.14046 3.17191 3.20682 3.21410 3.22250 3.23490 3.25051 3.27240 3.27659 3.29601 3.33868 3.35138 3.39466 3.40199 3.44727 3.53760 3.56994 3.57870 3.61404 3.67593 3.71079 3.72968 3.79769 3.83968 3.88565 3.89476 -24.76468 -24.76459 -19.29379 -19.28144 -19.22893 -19.22075 -14.54238 -14.53685 -10.41453 -10.40842 -10.37532 -10.36332 -10.36107 -10.36016 -10.35417 -10.33700 -10.33656 -10.30192 -6.90611 -1.24570 -1.21767 -1.19143 -1.18213 -1.17125 -1.09433 -1.08346 -1.05232 -0.90164 -0.86668 -0.86232 -0.82068 -0.80208 -0.77051 -0.73828 -0.70502 -0.66927 -0.65560 -0.63627 -0.61616 -0.60705 -0.59382 -0.57826 -0.57191 -0.56881 -0.56273 -0.55874 -0.55308 -0.55143 -0.54779 -0.54577 -0.54006 -0.53638 -0.52386 -0.50870 -0.49974 -0.49403 -0.49028 -0.48390 -0.47923 -0.46272 -0.45625 -0.44634 -0.44051 -0.43782 -0.42402 -0.39042 -0.37858 -0.37364 -0.36595 -0.35610 -0.34226 -0.33687 -0.01532 0.06075 0.07901 0.10300 0.12033 0.14235 0.15864 0.17174 0.17207 0.17917 0.18692 0.19180 0.19486 0.20020 0.20876 0.21463 0.21653 0.22396 0.22740 0.22993 0.23745 0.24260 0.24471 0.27696 0.27788 0.28924 0.29637 0.30483 0.32243 0.33031 0.34628 0.36159 0.37464 0.39619 0.41068 0.41734 0.43289 0.44043 0.45157 0.46678 0.47036 0.48629 0.48973 0.50191 0.51621 0.52049 0.54337 0.54666 0.54923 0.55775 0.56053 0.56727 0.57953 0.58426 0.60132 0.61106 0.62162 0.63311 0.65640 0.66494 0.66807 0.67531 0.68456 0.69975 0.70295 0.71156 0.71447 0.72084 0.73175 0.73591 0.73625 0.74281 0.74565 0.75011 0.75656 0.76213 0.76579 0.77066 0.77505 0.77831 0.78644 0.78962 0.79580 0.81024 0.82439 0.83449 0.84151 0.84651 0.86058 0.89846 0.90514 0.91553 0.94049 0.94609 0.96827 0.97523 1.01011 1.01921 1.03671 1.05882 1.07301 1.08433 1.10902 1.12214 1.14334 1.14850 1.16764 1.17646 1.19412 1.21623 1.22878 1.23636 1.24792 1.27132 1.27599 1.28576 1.30215 1.31773 1.32922 1.33876 1.35644 1.36472 1.37733 1.38858 1.38954 1.39894 1.41067 1.42485 1.44180 1.45742 1.47449 1.49818 1.50804 1.53565 1.54027 1.57671 1.59086 1.59652 1.61043 1.61212 1.62238 1.63164 1.64746 1.65178 1.65593 1.67004 1.67583 1.68278 1.69482 1.70112 1.70966 1.73045 1.74014 1.75918 1.78523 1.81063 1.81699 1.82471 1.83000 1.83621 1.84978 1.86000 1.86183 1.87250 1.87403 1.88044 1.88516 1.89025 1.90697 1.91277 1.91982 1.94257 1.94779 1.95597 1.96888 1.98441 1.99462 1.99972 2.01032 2.01420 2.02285 2.03965 2.05581 2.06872 2.07697 2.08742 2.08947 2.09572 2.12117 2.12964 2.15693 2.16668 2.18591 2.19342 2.20151 2.21580 2.25235 2.29157 2.30687 2.31193 2.32915 2.35003 2.38273 2.39835 2.40051 2.41311 2.43076 2.44046 2.46158 2.47490 2.47669 2.49563 2.51027 2.51431 2.54545 2.55331 2.57735 2.64769 2.69809 2.72437 2.74615 2.74957 2.75437 2.75627 2.76242 2.77660 2.79509 2.80046 2.81045 2.82316 2.83606 2.87600 2.88886 2.90477 2.90820 2.93335 2.95352 2.97229 2.98100 3.00877 3.01071 3.01998 3.03271 3.04732 3.05652 3.06364 3.09093 3.09900 3.14171 3.17412 3.20900 3.21519 3.22451 3.23718 3.25206 3.27394 3.28024 3.29947 3.34267 3.35427 3.39624 3.40434 3.45002 3.53848 3.57082 3.57925 3.61740 3.67793 3.71188 3.73108 3.79926 3.84180 3.88852 3.89748 2-A. -2.23347242e+00 2.01370066e-01 -4.96378243e-01 1.72857983e+02 -6.08024763e+00 1.32441563e+02 8.97193386e-01 6.18745256e+00 1.36446614e+02 -310.1384 -5.3794 0.0010 0.0011 0.0014 5.4560 8.4934 33.8818 35.2197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -310.1351 33.8618 35.1010 53.7926 64.5992 83.1961 97.8940 109.7994 111.6991 129.9836 135.8379 138.4143 147.6308 152.8126 166.3223 179.8101 188.4917 206.8990 243.4250 283.6709 297.4561 308.6226 310.2539 324.0538 354.6724 372.9323 400.0730 499.7035 522.0856 566.0598 620.6310 639.0575 670.9049 728.5102 738.9260 743.4482 750.7779 775.6903 784.1321 800.7707 871.5301 956.5810 984.8347 987.7029 1036.3320 1060.3692 1082.9169 1096.8145 1104.3045 1112.8471 1136.7791 1138.9672 1154.1067 1157.4919 1184.3405 1186.7387 1190.3806 1213.8318 1219.3384 1229.1994 1249.2237 1267.2818 1321.6272 1344.1952 1424.3800 1430.8478 1437.6883 1450.9048 1463.1738 1465.6443 1467.8299 1469.2061 1471.0150 1472.3059 1479.2454 1488.5105 1491.0094 1502.9717 1508.5593 1551.8675 1568.8159 1650.2213 1799.5447 1860.5353 3052.6287 3059.3539 3071.3551 3080.6382 3145.3741 3156.5395 3186.8878 3187.5664 3190.0646 3196.2906 3225.0948 3228.1237 3234.5660 3300.3545 3321.7743 3.4501 5.3561 5.0193 5.0550 5.0064 4.8098 4.7074 4.9854 2.4640 1.7658 1.6210 2.3235 1.3673 1.5170 1.9187 3.2727 3.8713 2.7520 4.2066 3.8115 3.9082 5.8401 3.9263 6.3283 3.9051 4.0832 7.5480 3.5840 3.3089 6.4787 2.9178 3.2106 2.8201 5.2305 1.3473 3.7675 3.6530 5.0688 2.9562 6.6621 1.4110 4.9546 2.1776 2.8389 6.3493 2.3572 1.6613 6.3766 1.1917 1.5983 1.8145 1.4875 1.3246 1.3357 1.3783 1.3061 2.4366 1.7737 2.5868 2.5011 3.0936 1.5682 6.8038 1.1520 5.6753 3.4516 1.6950 1.2713 1.0805 1.1502 1.0713 1.0405 1.1313 1.0705 1.1555 1.1951 1.1736 1.5567 1.1778 3.5198 4.4412 5.0382 11.1858 11.8618 1.0329 1.0322 1.0382 1.0367 1.1059 1.1076 1.1056 1.1058 1.1075 1.1076 1.1072 1.1070 1.0904 1.0934 1.1123 0.1955 0.0036 0.0036 0.0086 0.0123 0.0196 0.0266 0.0354 0.0181 0.0176 0.0176 0.0262 0.0176 0.0209 0.0313 0.0623 0.0810 0.0694 0.1469 0.1807 0.2037 0.3277 0.2227 0.3915 0.2894 0.3346 0.7118 0.5273 0.5314 1.2231 0.6622 0.7725 0.7479 1.6356 0.4334 1.2269 1.2132 1.7969 1.0710 2.5170 0.6315 2.6711 1.2444 1.6318 4.0177 1.5615 1.1479 4.5196 0.8562 1.1662 1.3815 1.1369 1.0395 1.0544 1.1391 1.0838 2.0343 1.5398 2.2660 2.2265 2.8445 1.4839 7.0020 1.2264 6.7841 4.1635 2.0642 1.5768 1.3629 1.4557 1.3599 1.3232 1.4423 1.3672 1.4897 1.5602 1.5372 2.0718 1.5792 4.9943 6.4401 8.0837 21.3424 24.1922 5.6708 5.6920 5.7701 5.7967 6.4462 6.5022 6.6158 6.6199 6.6406 6.6670 6.7854 6.7966 6.7212 7.0167 7.2314 112.5242 1.9690 3.7352 2.8664 0.2997 4.6447 0.1483 0.4945 0.7804 0.1831 1.2644 2.6097 0.1142 3.9510 5.9677 1.5173 8.6670 2.6627 18.7625 8.3386 3.3499 0.4736 8.7014 11.6419 0.5030 2.0630 20.2142 2.8312 0.7852 41.7351 5.1445 1.1269 8.4493 3.1066 37.2777 3.6156 5.4636 4.6835 23.8317 47.6055 0.0329 9.2416 12.3531 9.0060 219.7760 1.8409 35.7910 14.8337 3.9442 31.9877 12.8808 46.8801 2.0734 0.7663 31.4646 4.9339 232.8269 26.5923 159.9468 412.9743 169.3056 4.5005 216.2753 139.1853 14.5906 9.2505 238.7469 6.0190 14.2407 1.4232 6.5662 5.4657 16.2787 4.1719 126.8840 37.2826 60.4704 197.3086 3.3279 29.0774 54.0068 13.9904 20.9554 355.4207 35.9893 40.9708 50.2033 18.0569 21.8307 16.2041 4.1940 13.1492 13.1814 14.8875 0.3391 2.5593 0.6506 4.5324 2.9480 -0.01 0.02 -0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.00 -0.02 -0.04 -0.00 -0.02 -0.03 0.00 0.10 0.11 0.07 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.03 0.01 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.05 0.02 -0.03 0.00 -0.04 0.02 0.03 0.04 -0.14 -0.61 0.61 0.16 0.34 -0.12 0.03 0.06 0.04 0.03 0.02 -0.01 -0.01 0.02 -0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 -0.03 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.12 0.01 -0.03 -0.05 -0.01 -0.07 0.02 0.01 -0.06 0.05 0.01 -0.06 0.03 0.02 -0.06 0.07 0.01 -0.06 0.03 0.03 -0.06 -0.04 0.00 -0.07 0.04 0.00 -0.06 0.02 0.02 -0.07 -0.01 0.02 -0.06 0.01 0.02 -0.09 -0.03 0.01 -0.06 -0.03 0.05 -0.06 0.05 0.00 -0.05 0.12 -0.02 -0.04 0.03 0.06 -0.10 0.01 -0.04 0.03 -0.09 -0.02 0.06 -0.06 0.00 0.03 -0.06 0.01 0.08 -0.01 0.01 0.06 -0.07 -0.01 0.01 -0.12 -0.00 0.12 0.16 -0.03 0.10 -0.03 -0.03 0.08 -0.08 0.04 0.20 0.30 -0.05 0.22 0.42 -0.08 0.33 0.26 -0.03 0.10 0.33 -0.08 0.03 -0.11 -0.02 -0.02 -0.16 -0.00 0.05 -0.05 0.03 0.06 -0.10 -0.09 -0.08 0.02 0.01 -0.14 -0.14 0.01 -0.02 0.01 0.02 -0.10 0.07 0.08 -0.07 -0.00 0.14 -0.14 0.12 0.09 -0.09 -0.04 0.20 0.03 0.00 -0.04 -0.06 0.08 0.01 -0.02 -0.04 0.10 0.02 -0.08 0.13 -0.00 -0.17 0.20 0.14 -0.08 0.11 -0.03 -0.04 0.10 -0.07 0.17 -0.05 -0.10 0.23 -0.06 -0.10 0.20 -0.02 -0.03 0.16 -0.13 -0.00 0.03 -0.04 -0.01 0.01 -0.03 -0.06 0.02 -0.03 0.03 0.01 0.03 0.02 -0.01 -0.09 -0.04 -0.03 -0.13 -0.03 -0.04 0.11 0.08 -0.03 -0.10 0.10 0.03 0.02 -0.01 -0.07 0.19 -0.07 -0.11 0.25 -0.03 -0.06 0.15 0.07 -0.07 0.22 -0.03 -0.07 -0.18 -0.07 -0.06 -0.21 -0.02 -0.09 -0.19 -0.00 -0.10 -0.18 0.11 -0.04 -0.03 0.03 0.05 -0.12 -0.01 0.03 0.02 0.03 0.00 -0.01 -0.03 -0.06 -0.02 0.06 0.01 -0.02 -0.05 -0.12 -0.04 -0.02 0.08 0.04 0.04 0.06 0.01 -0.05 -0.04 -0.01 -0.13 -0.11 -0.00 -0.12 -0.07 -0.06 -0.21 -0.15 -0.04 -0.12 -0.14 0.09 0.08 0.13 0.03 0.10 0.05 0.04 0.00 0.20 -0.02 0.16 0.20 0.07 0.03 0.05 -0.05 0.06 0.02 -0.06 0.06 -0.01 -0.05 0.05 0.02 -0.07 0.04 0.01 -0.03 -0.03 -0.13 0.05 0.02 -0.11 -0.05 0.06 0.10 -0.06 0.06 0.10 -0.10 -0.01 -0.16 -0.05 -0.03 -0.27 -0.03 -0.08 -0.12 -0.12 0.06 -0.13 -0.01 -0.08 -0.18 0.11 -0.16 -0.34 0.19 -0.13 -0.02 0.20 0.02 -0.20 -0.02 -0.04 0.20 0.05 -0.04 0.01 0.11 -0.04 -0.03 -0.01 -0.07 -0.12 -0.01 -0.10 -0.18 -0.00 -0.07 -0.13 -0.00 -0.14 -0.26 0.00 -0.03 0.03 -0.02 -0.03 -0.02 -0.01 -0.09 -0.12 -0.01 -0.13 -0.16 -0.00 -0.14 -0.22 -0.01 -0.09 -0.16 -0.01 -0.18 -0.13 0.02 0.01 0.10 -0.02 0.04 0.09 -0.02 -0.07 0.17 -0.00 0.10 0.14 -0.04 -0.01 0.02 -0.03 0.05 0.01 0.02 0.06 0.01 0.02 0.04 0.02 0.00 0.04 0.02 0.03 0.17 0.20 -0.03 0.04 -0.02 0.01 -0.06 -0.12 0.10 0.05 0.08 -0.02 0.05 0.02 -0.02 0.04 -0.03 -0.01 0.05 0.03 -0.10 0.06 0.08 0.01 0.14 0.16 -0.01 0.27 0.35 -0.08 0.09 -0.03 -0.17 0.05 0.14 0.23 -0.03 0.06 -0.01 -0.03 0.01 0.00 -0.02 0.04 -0.05 -0.12 -0.17 -0.01 -0.10 -0.13 -0.01 -0.17 -0.27 0.00 -0.12 -0.19 0.00 -0.00 0.11 -0.07 -0.07 -0.06 -0.03 -0.04 -0.00 -0.03 0.00 0.05 -0.04 0.04 0.18 -0.06 -0.10 0.05 -0.03 0.10 -0.01 -0.05 -0.08 -0.08 -0.04 -0.07 0.07 -0.08 0.01 -0.15 0.08 -0.18 -0.18 -0.12 -0.03 0.15 -0.04 0.06 0.04 0.02 0.08 0.06 0.01 0.04 -0.02 0.04 0.06 0.05 0.03 0.03 -0.02 0.07 0.07 0.07 0.01 0.07 0.08 0.02 -0.01 -0.17 0.09 0.03 -0.05 0.07 0.07 0.09 0.02 -0.01 -0.09 0.29 -0.02 -0.23 -0.04 -0.02 -0.07 0.11 -0.11 -0.24 0.18 -0.07 0.09 0.21 0.09 -0.10 -0.03 0.03 0.07 -0.07 0.05 0.19 -0.10 0.00 0.01 -0.03 -0.07 -0.11 0.00 -0.02 -0.01 0.00 -0.12 -0.18 0.02 -0.01 0.01 0.01 0.02 -0.01 -0.06 -0.05 -0.08 -0.02 0.03 0.07 -0.02 0.12 0.20 -0.04 0.18 0.38 -0.06 -0.01 0.22 0.00 0.27 0.11 -0.09 -0.06 -0.06 -0.03 -0.06 -0.09 -0.02 -0.09 -0.04 -0.07 -0.02 -0.04 -0.02 0.10 -0.05 -0.11 0.02 0.01 -0.01 -0.01 -0.02 0.01 0.05 0.08 -0.01 -0.02 -0.04 0.02 0.01 -0.01 0.02 -0.01 -0.04 0.08 -0.08 -0.11 0.06 0.13 0.22 -0.06 0.02 0.00 0.10 -0.09 -0.20 0.22 0.00 0.06 -0.15 0.18 0.17 0.25 -0.04 -0.07 0.07 -0.04 -0.09 0.08 -0.11 -0.06 0.06 -0.02 -0.10 0.10 0.03 0.11 -0.03 -0.07 -0.14 -0.05 0.00 0.07 -0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.02 -0.04 0.07 0.04 -0.00 0.04 0.00 -0.01 0.07 -0.01 0.00 0.10 -0.02 0.06 0.28 -0.07 -0.18 0.06 -0.02 0.13 -0.02 0.04 0.01 0.08 0.01 0.01 -0.04 0.04 -0.06 0.14 -0.07 0.11 0.16 0.07 -0.07 0.13 0.16 0.02 -0.05 0.07 0.05 0.03 0.02 0.01 -0.04 0.04 0.02 -0.09 0.04 0.01 -0.04 -0.02 0.02 -0.11 0.01 -0.00 -0.21 0.07 -0.01 0.05 -0.00 0.05 0.04 -0.14 0.04 -0.12 -0.12 0.08 0.09 -0.39 0.04 0.27 -0.02 -0.03 -0.15 -0.05 -0.01 -0.05 -0.12 -0.08 -0.28 -0.16 -0.02 -0.22 0.09 -0.11 -0.11 -0.02 0.09 0.25 0.02 -0.03 -0.02 0.03 -0.03 -0.08 0.02 -0.03 -0.06 0.00 -0.03 -0.12 0.02 -0.04 -0.07 -0.01 -0.02 -0.01 0.02 -0.02 -0.05 0.03 -0.03 -0.02 0.01 -0.02 0.05 -0.01 -0.08 -0.14 0.04 0.18 0.14 0.05 -0.15 0.18 -0.15 -0.01 -0.06 0.04 -0.00 -0.04 0.04 0.00 -0.07 0.06 -0.03 -0.07 0.04 -0.04 -0.01 0.05 -0.01 -0.02 0.03 -0.02 -0.05 0.05 -0.00 0.01 0.01 0.03 0.03 0.00 -0.02 -0.02 0.01 -0.02 -0.08 0.03 0.11 0.13 -0.04 0.01 0.11 -0.02 0.02 0.05 -0.07 -0.04 -0.16 -0.00 0.03 0.12 -0.37 0.09 0.29 0.09 0.05 0.07 -0.05 -0.12 -0.16 0.02 0.18 0.32 0.16 0.16 0.12 -0.40 -0.01 -0.08 0.01 -0.00 0.03 -0.02 0.02 -0.02 -0.02 -0.03 -0.02 0.01 -0.00 -0.02 0.03 -0.06 -0.02 0.02 -0.00 -0.02 0.06 -0.00 -0.02 0.01 -0.01 -0.02 -0.02 0.03 -0.02 0.01 0.07 -0.02 0.03 0.19 0.36 -0.06 -0.30 -0.14 -0.03 0.34 -0.27 0.18 -0.02 0.03 -0.05 -0.07 -0.28 0.05 -0.19 0.16 -0.30 0.21 0.24 0.11 -0.03 -0.00 0.00 -0.02 -0.02 -0.04 -0.02 -0.02 -0.04 -0.01 -0.03 -0.02 -0.00 0.02 -0.04 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.07 -0.05 0.02 -0.03 -0.02 0.01 0.05 0.04 -0.03 0.05 0.08 0.06 0.05 -0.01 0.04 0.10 0.08 0.02 0.05 0.03 0.01 -0.02 0.08 0.02 0.13 0.09 0.03 0.08 -0.04 -0.08 -0.02 -0.02 0.04 0.00 0.07 -0.02 -0.01 0.01 0.01 0.02 -0.00 0.01 0.03 -0.01 0.03 0.03 -0.01 0.01 0.05 -0.03 -0.01 0.01 0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.00 -0.04 -0.04 0.01 -0.04 -0.03 0.00 -0.06 -0.07 -0.02 -0.04 -0.06 0.06 -0.02 -0.09 0.04 -0.01 0.02 0.01 0.08 -0.18 0.11 -0.15 -0.18 0.00 -0.04 0.01 0.00 0.00 -0.00 -0.06 -0.00 -0.01 -0.05 0.01 -0.02 -0.03 0.00 0.01 -0.04 0.02 -0.02 0.01 -0.02 -0.02 0.02 -0.01 0.06 -0.05 0.05 -0.02 -0.03 0.03 0.05 0.04 -0.09 -0.16 0.17 0.03 0.11 -0.23 0.20 0.24 0.21 -0.01 -0.01 0.07 0.24 0.30 -0.02 -0.09 -0.32 -0.18 -0.21 -0.00 0.46 0.01 -0.02 0.01 0.01 0.05 -0.02 0.02 -0.00 -0.02 -0.02 -0.04 0.01 -0.01 -0.03 0.02 -0.05 -0.05 0.01 -0.01 -0.04 0.03 0.01 -0.02 -0.02 -0.01 -0.02 -0.01 0.02 -0.01 0.00 0.05 -0.02 0.01 0.12 0.23 -0.04 -0.19 -0.10 -0.02 0.22 -0.18 0.12 -0.01 -0.01 -0.02 -0.01 0.03 -0.04 0.01 -0.03 0.01 -0.03 -0.04 -0.05 0.03 -0.01 -0.02 0.00 0.03 0.09 -0.01 0.00 0.11 -0.01 0.04 0.06 0.04 0.05 0.04 -0.04 0.02 -0.00 0.03 0.00 0.00 0.14 0.08 0.01 -0.08 0.05 0.06 -0.04 -0.03 -0.09 0.01 -0.10 -0.14 -0.10 -0.01 -0.12 -0.07 -0.02 -0.10 -0.03 -0.04 -0.10 0.11 0.30 -0.28 -0.03 -0.41 -0.36 -0.16 -0.09 0.26 -0.01 0.03 -0.01 -0.02 -0.07 0.01 -0.01 -0.00 0.01 -0.02 -0.03 0.00 -0.02 -0.02 -0.00 -0.02 -0.05 0.01 -0.02 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.06 -0.02 -0.05 -0.10 0.03 0.17 0.15 0.04 -0.11 0.18 -0.14 0.00 0.02 0.00 -0.01 -0.14 0.05 -0.09 0.10 -0.12 0.13 0.14 0.09 -0.01 -0.00 0.01 -0.00 -0.03 -0.01 -0.01 -0.04 -0.01 0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.01 -0.05 0.02 -0.00 -0.01 0.00 0.01 0.04 -0.02 0.04 0.06 -0.04 0.01 -0.01 0.02 0.14 0.35 -0.12 0.12 -0.12 0.41 -0.22 -0.25 -0.20 0.02 0.01 0.02 0.18 0.24 -0.05 0.03 -0.21 -0.13 -0.14 0.05 0.25 -0.02 -0.04 0.00 0.01 0.02 0.01 -0.01 -0.01 0.01 0.01 0.02 0.01 0.01 0.03 0.00 0.02 0.03 0.00 0.02 0.05 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.02 -0.01 0.01 0.01 -0.02 -0.05 0.03 0.07 0.24 -0.06 -0.32 -0.18 -0.05 0.17 -0.25 0.20 -0.01 -0.08 0.05 0.03 0.17 -0.03 0.14 -0.20 0.24 -0.22 -0.26 -0.06 -0.02 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.02 0.03 -0.01 0.01 0.00 -0.01 0.02 0.02 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.04 0.11 -0.04 0.00 -0.01 0.01 0.11 0.26 -0.11 0.07 -0.10 0.30 -0.18 -0.20 -0.17 0.01 -0.00 -0.01 -0.07 -0.12 0.03 -0.00 0.11 0.07 0.08 -0.01 -0.13 -0.03 -0.04 -0.00 -0.00 0.03 -0.01 0.03 0.04 0.01 0.00 -0.07 0.02 -0.02 -0.09 0.02 -0.01 -0.10 0.03 -0.04 -0.15 0.02 -0.00 -0.01 0.02 0.04 0.03 0.02 0.01 -0.00 0.01 0.04 0.09 -0.01 0.09 0.23 -0.04 -0.08 0.10 0.03 0.15 0.01 -0.03 0.09 0.14 0.02 0.19 0.59 -0.13 0.23 0.04 0.41 -0.13 -0.13 -0.25 0.03 -0.00 0.04 -0.02 -0.03 -0.03 -0.01 -0.00 -0.05 -0.01 -0.02 -0.02 -0.03 -0.02 -0.02 -0.02 -0.04 0.00 -0.02 0.01 -0.02 -0.03 0.02 -0.03 -0.00 -0.04 -0.02 -0.01 -0.00 0.01 -0.05 -0.05 0.05 -0.03 0.01 -0.04 0.04 0.02 0.04 0.02 0.05 0.02 0.09 0.11 0.01 0.05 0.00 -0.01 -0.06 0.10 0.05 -0.04 -0.04 0.00 -0.03 -0.02 -0.00 -0.01 0.01 -0.00 -0.02 0.00 0.00 -0.01 0.02 0.00 -0.02 -0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.01 0.00 -0.03 -0.03 0.01 -0.01 0.03 -0.02 -0.12 -0.08 -0.02 0.00 -0.08 0.08 -0.03 -0.04 0.01 -0.05 -0.14 0.04 -0.06 -0.02 -0.08 0.01 0.02 0.07 0.03 0.02 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 0.04 0.09 -0.04 -0.02 -0.08 0.03 -0.07 -0.15 0.06 0.09 0.21 -0.09 0.01 -0.05 0.02 0.02 0.05 -0.02 -0.04 -0.12 0.05 -0.16 -0.43 0.18 -0.35 -0.01 -0.07 0.29 -0.17 0.15 0.10 0.10 -0.05 0.15 0.20 -0.09 0.32 0.05 -0.02 -0.04 0.25 -0.12 -0.04 -0.03 -0.02 0.03 0.04 0.02 -0.03 -0.06 0.02 0.00 0.01 0.01 -0.00 -0.00 0.01 0.01 0.04 0.01 0.00 0.02 0.01 -0.06 -0.08 0.02 -0.01 -0.02 0.01 -0.02 -0.04 0.02 0.02 0.06 -0.01 -0.02 -0.09 0.05 0.20 0.17 0.07 -0.07 0.18 -0.16 0.01 0.02 0.02 0.04 0.01 0.02 -0.01 0.04 0.04 0.03 0.03 0.03 -0.03 0.05 -0.07 -0.01 -0.05 0.01 0.01 -0.02 -0.01 0.02 0.06 -0.03 0.05 0.07 -0.03 0.13 0.18 -0.07 0.06 0.16 -0.07 0.03 0.05 -0.02 0.02 0.03 -0.02 -0.03 -0.08 0.04 -0.12 -0.28 0.13 -0.25 -0.01 -0.02 0.20 -0.14 0.09 -0.09 -0.14 0.05 -0.16 -0.25 0.10 -0.37 -0.10 0.01 0.09 -0.34 0.16 -0.09 -0.14 -0.01 0.01 -0.02 0.06 0.04 -0.02 -0.06 -0.05 0.04 -0.00 0.00 0.00 0.05 -0.11 0.07 0.01 0.00 0.00 0.12 0.02 0.01 -0.02 -0.02 0.02 -0.07 0.05 -0.04 0.01 0.10 -0.05 0.03 0.00 -0.36 0.15 0.43 0.05 0.06 -0.11 0.15 -0.12 -0.07 -0.05 -0.10 -0.07 0.28 -0.19 0.12 -0.21 0.13 -0.31 -0.29 -0.28 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.03 0.02 -0.01 -0.01 0.01 0.01 0.03 -0.01 0.01 0.01 0.00 0.02 0.05 -0.01 0.05 -0.00 0.01 -0.03 0.02 -0.01 0.01 0.01 -0.00 0.01 0.02 -0.00 0.03 0.00 0.00 -0.01 0.03 -0.01 -0.14 0.07 -0.05 0.09 0.01 0.15 0.14 0.28 -0.01 -0.02 -0.12 0.05 0.00 -0.07 0.04 -0.10 -0.30 0.07 -0.06 -0.21 0.06 0.05 0.04 -0.02 0.08 0.12 0.02 0.11 0.20 0.01 -0.07 -0.08 0.06 -0.15 -0.34 0.05 0.07 -0.17 -0.06 -0.30 0.03 0.24 0.01 -0.08 0.02 -0.08 -0.26 0.10 0.05 -0.13 -0.18 -0.00 -0.02 0.15 0.22 0.11 0.03 -0.04 -0.09 0.02 0.03 0.01 -0.04 -0.03 -0.01 -0.03 0.00 -0.01 0.01 0.03 0.04 -0.01 -0.03 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 -0.01 0.01 0.04 -0.04 0.03 0.07 0.01 0.00 0.05 0.02 -0.00 0.05 -0.01 -0.03 -0.01 -0.04 -0.06 -0.01 -0.05 -0.02 -0.01 0.04 -0.08 -0.00 -0.08 -0.04 -0.08 -0.04 -0.06 -0.04 0.01 0.01 -0.00 -0.02 -0.04 0.01 0.01 0.03 -0.00 -0.04 -0.08 0.01 0.02 0.05 -0.00 -0.00 -0.00 -0.01 -0.02 -0.04 0.01 0.03 0.06 -0.01 -0.00 -0.03 0.02 -0.03 -0.11 0.04 0.07 -0.06 -0.03 -0.07 0.00 0.06 0.01 0.01 0.01 0.03 -0.00 0.01 -0.03 0.05 0.03 0.05 0.03 0.02 -0.00 0.02 -0.02 -0.05 0.01 0.00 -0.20 0.10 -0.00 0.03 0.05 0.14 -0.01 -0.05 -0.15 0.03 -0.05 -0.11 0.06 0.03 0.11 0.01 -0.07 -0.15 0.05 0.03 0.15 -0.09 -0.04 -0.16 0.08 -0.16 -0.32 -0.24 0.01 -0.19 -0.25 -0.01 -0.21 -0.03 0.08 0.17 0.17 0.02 0.34 -0.16 0.18 0.20 -0.16 0.17 0.22 -0.01 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.08 -0.12 -0.00 0.03 0.12 -0.05 -0.12 -0.23 0.01 0.08 0.23 -0.06 0.06 -0.04 0.05 -0.09 -0.14 0.01 0.06 0.18 -0.06 -0.16 -0.01 -0.05 -0.18 -0.09 -0.16 -0.22 -0.11 -0.14 -0.26 -0.01 0.18 -0.07 0.11 -0.11 -0.06 0.39 -0.19 -0.12 0.17 0.11 -0.02 -0.01 -0.36 0.01 -0.05 0.03 0.00 -0.00 0.00 0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.01 0.00 -0.02 -0.00 -0.02 0.02 0.01 0.00 -0.02 0.01 -0.03 0.01 0.01 0.03 -0.02 0.03 0.05 0.03 0.00 0.03 0.03 0.01 0.04 0.00 -0.02 -0.00 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 0.02 -0.03 -0.00 0.11 -0.06 0.06 0.11 -0.03 0.12 0.03 0.04 -0.01 0.04 0.02 -0.03 -0.02 -0.08 -0.03 0.06 0.03 -0.04 -0.06 -0.15 -0.03 -0.04 0.06 0.15 0.07 0.09 -0.04 -0.01 -0.05 -0.04 0.08 -0.01 -0.04 0.09 0.04 0.02 0.09 -0.01 -0.03 0.14 -0.04 -0.09 -0.09 -0.04 -0.20 -0.28 0.02 -0.15 0.01 -0.13 -0.30 -0.13 -0.11 -0.28 -0.07 -0.02 0.24 -0.01 -0.03 0.04 -0.02 0.01 0.02 -0.10 0.01 -0.01 0.07 -0.08 -0.05 0.12 -0.05 -0.05 -0.10 0.06 -0.03 0.16 -0.11 -0.07 -0.17 0.09 -0.04 -0.07 0.05 0.08 -0.13 0.07 0.14 -0.05 0.04 0.10 0.01 0.02 0.10 0.08 -0.02 0.11 0.18 -0.05 0.20 -0.01 0.03 0.12 0.03 0.00 0.16 0.09 -0.02 0.19 -0.12 0.05 0.01 0.03 0.06 0.00 -0.01 0.10 -0.01 -0.08 -0.12 0.03 0.01 0.15 -0.01 -0.14 -0.24 0.06 0.10 -0.05 -0.00 0.03 0.19 -0.02 -0.06 -0.08 0.02 -0.17 0.13 -0.09 -0.11 0.31 -0.30 -0.43 0.21 0.05 -0.08 0.07 -0.11 -0.09 -0.07 -0.04 -0.19 -0.13 0.02 0.05 -0.21 -0.17 -0.22 -0.09 0.04 0.09 -0.02 -0.03 -0.01 -0.00 -0.00 -0.04 0.02 -0.01 0.02 0.01 0.03 -0.02 -0.00 -0.02 -0.01 0.01 -0.01 0.02 -0.01 0.03 -0.04 0.00 -0.01 0.05 -0.00 0.04 -0.01 -0.01 -0.04 0.04 -0.04 -0.09 -0.04 -0.00 -0.05 -0.06 0.00 -0.05 -0.02 0.01 0.00 0.00 0.02 0.01 -0.03 0.01 0.00 -0.03 0.02 0.02 0.10 -0.05 -0.02 0.14 -0.08 0.10 0.04 0.05 -0.01 0.03 -0.04 -0.02 0.01 -0.03 -0.04 0.02 -0.09 -0.02 -0.01 -0.07 -0.05 -0.10 0.02 0.15 0.06 0.02 -0.03 0.03 0.03 -0.05 0.10 -0.06 -0.00 0.09 -0.06 0.09 0.15 -0.11 -0.07 0.11 -0.07 0.02 -0.08 -0.03 -0.20 -0.26 0.02 -0.15 -0.03 -0.08 -0.29 -0.06 -0.08 -0.30 -0.05 0.13 0.08 -0.03 -0.07 -0.02 -0.01 0.01 -0.06 0.10 -0.02 0.04 -0.08 0.04 0.03 -0.09 0.06 0.03 0.13 0.01 0.03 -0.19 0.13 0.04 0.24 -0.04 0.04 0.05 -0.07 -0.11 0.13 -0.15 -0.19 -0.06 -0.04 -0.11 -0.02 -0.08 -0.14 -0.07 0.01 -0.10 -0.16 0.03 -0.17 -0.01 -0.03 -0.11 -0.01 -0.03 -0.14 0.05 -0.08 0.19 -0.15 0.07 0.02 -0.07 0.09 -0.09 -0.12 0.00 -0.10 -0.13 -0.00 -0.09 -0.13 -0.06 -0.10 -0.16 -0.06 -0.07 -0.02 0.01 -0.01 -0.08 0.09 -0.08 -0.07 0.07 -0.10 0.17 -0.08 0.01 0.17 -0.06 0.29 0.33 -0.19 -0.13 0.24 -0.13 -0.00 0.05 0.00 0.18 0.29 -0.11 0.13 0.09 -0.02 0.25 -0.07 0.05 0.39 -0.03 0.00 -0.02 -0.01 -0.01 -0.00 -0.01 -0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.02 -0.01 0.03 -0.02 -0.02 0.14 -0.06 0.02 0.02 -0.02 0.14 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.02 -0.00 -0.02 -0.03 -0.01 -0.03 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.01 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.02 0.11 -0.07 0.00 0.00 0.06 0.03 0.06 0.03 0.04 -0.01 -0.00 -0.03 0.03 -0.00 -0.15 0.05 -0.09 0.13 -0.08 -0.09 0.09 -0.07 -0.01 -0.10 0.03 -0.02 0.24 -0.07 0.07 0.12 0.02 0.19 0.35 -0.10 0.10 0.37 -0.09 0.11 -0.20 0.16 0.07 -0.06 0.13 0.19 -0.28 0.25 0.11 -0.31 0.24 0.11 0.01 -0.03 0.00 -0.02 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 0.28 -0.13 -0.00 -0.03 -0.04 -0.14 0.02 0.05 0.14 -0.13 0.08 0.00 -0.16 0.05 0.00 0.32 -0.16 0.11 0.32 -0.14 -0.11 -0.22 0.06 -0.07 -0.16 0.02 -0.13 -0.27 0.07 -0.08 -0.29 0.06 -0.09 -0.17 0.13 0.06 -0.10 0.12 0.12 -0.20 0.17 0.08 -0.22 0.16 0.09 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.03 0.04 0.08 -0.03 0.03 0.03 -0.01 -0.02 0.12 -0.03 0.02 0.03 -0.01 -0.11 -0.14 -0.01 -0.11 0.05 -0.03 0.05 -0.04 0.00 0.04 -0.01 0.01 0.07 -0.01 0.03 0.11 0.01 0.01 0.06 0.02 0.00 0.04 -0.00 -0.01 -0.06 -0.13 0.03 -0.03 -0.01 -0.00 -0.12 0.05 -0.03 -0.16 0.05 0.49 -0.43 0.06 0.13 -0.02 0.20 0.42 -0.19 0.03 0.10 -0.04 0.07 0.10 -0.04 -0.01 -0.06 0.03 -0.03 -0.04 0.03 -0.02 -0.05 0.02 -0.02 -0.03 0.01 -0.02 0.02 0.01 -0.01 0.03 -0.01 0.02 0.01 -0.02 -0.06 0.05 0.01 0.03 -0.01 0.00 0.04 0.01 -0.02 0.09 -0.03 0.01 0.00 0.02 -0.02 0.08 -0.09 -0.14 -0.11 0.01 0.14 0.08 -0.06 -0.12 -0.13 0.05 0.02 0.04 0.01 0.17 -0.34 0.13 0.06 0.05 0.02 0.38 -0.08 0.00 0.01 -0.04 -0.01 -0.15 0.16 -0.03 0.03 -0.07 0.02 -0.07 -0.08 -0.04 -0.37 -0.23 0.10 0.04 -0.20 0.09 -0.00 0.12 -0.04 0.02 0.36 -0.14 -0.04 0.11 -0.02 0.13 0.03 0.03 0.22 -0.08 0.13 -0.04 0.01 0.03 -0.00 0.05 0.11 -0.05 0.00 0.01 -0.01 0.02 0.03 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 0.05 -0.04 0.04 -0.11 0.05 0.02 0.03 0.04 -0.01 0.04 0.04 0.02 0.05 0.05 0.02 0.08 0.15 0.00 0.10 0.15 0.01 0.16 0.42 -0.03 -0.04 -0.12 0.04 -0.02 -0.13 0.03 -0.01 -0.00 -0.02 0.01 0.06 -0.09 -0.07 0.06 0.06 0.02 -0.01 -0.09 -0.02 0.00 0.00 -0.01 0.09 -0.02 -0.07 0.05 0.06 0.04 -0.01 -0.08 0.03 -0.16 0.44 -0.07 -0.15 0.03 -0.18 -0.39 0.17 -0.03 -0.11 0.04 -0.08 -0.12 0.05 0.02 0.05 -0.02 0.02 0.04 -0.02 0.02 0.05 -0.02 0.03 0.04 -0.01 0.02 -0.01 -0.01 0.00 -0.03 0.01 -0.03 -0.00 0.01 0.04 -0.04 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.07 0.02 -0.01 0.01 -0.03 0.02 0.11 -0.04 -0.22 -0.16 0.01 0.14 -0.10 -0.07 -0.03 -0.00 -0.03 -0.01 -0.02 -0.01 -0.00 -0.11 -0.09 0.01 -0.05 -0.08 -0.10 -0.08 -0.02 -0.07 0.08 0.03 -0.07 -0.04 0.09 0.06 -0.06 0.08 0.20 -0.07 0.07 0.22 -0.04 0.03 0.15 -0.06 0.07 0.22 0.16 -0.06 -0.13 0.13 -0.07 -0.12 0.19 -0.09 -0.14 0.12 -0.07 -0.09 -0.32 -0.37 0.07 -0.00 0.01 -0.04 -0.21 -0.44 0.22 -0.02 -0.07 0.03 -0.03 -0.04 0.02 0.01 0.02 0.01 0.01 0.02 -0.01 0.02 -0.00 -0.00 0.00 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.02 0.00 0.01 0.02 -0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.02 -0.01 0.00 0.04 0.02 -0.02 0.01 0.02 0.03 0.00 0.01 0.00 -0.10 -0.20 0.04 0.09 0.23 -0.02 -0.28 -0.58 0.09 0.21 0.51 -0.05 0.00 0.00 0.01 0.07 0.18 -0.02 -0.08 -0.17 0.03 -0.00 -0.02 -0.02 0.02 0.04 -0.01 -0.03 0.06 0.06 0.07 -0.03 -0.15 0.02 0.01 -0.01 -0.03 -0.04 0.03 0.11 -0.08 -0.09 -0.07 -0.00 0.07 0.03 0.02 -0.01 0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.13 -0.05 -0.04 0.03 -0.05 -0.05 0.03 -0.03 -0.03 0.24 -0.06 0.02 0.21 -0.12 0.10 0.04 0.07 -0.04 -0.12 -0.07 -0.11 -0.06 0.04 -0.04 0.04 0.13 -0.03 0.09 0.20 -0.01 0.07 0.16 0.03 0.02 0.03 0.12 -0.06 -0.08 0.22 -0.06 -0.12 0.05 0.01 0.01 0.16 -0.03 -0.06 0.36 0.25 0.11 0.00 -0.03 0.06 0.23 0.48 -0.24 0.01 0.05 -0.02 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.00 -0.01 0.02 -0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.02 -0.01 0.02 -0.03 0.02 0.00 -0.02 0.01 0.01 -0.03 -0.01 0.06 0.04 -0.04 -0.04 -0.01 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.03 -0.06 0.01 -0.03 -0.05 0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.04 0.04 -0.04 -0.23 0.10 -0.01 -0.42 0.26 -0.04 -0.04 0.25 -0.03 -0.23 -0.11 0.02 0.03 0.11 0.16 -0.04 -0.09 -0.12 0.13 -0.06 -0.12 0.10 -0.06 0.10 0.10 -0.06 -0.03 -0.06 0.11 0.12 0.28 -0.11 0.01 0.22 -0.05 0.02 0.09 -0.04 0.04 -0.16 0.02 -0.16 0.18 -0.17 -0.03 0.28 -0.18 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.03 0.07 -0.01 -0.03 -0.07 0.01 -0.03 -0.07 0.01 0.24 0.55 -0.06 0.28 0.64 -0.08 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.06 -0.08 -0.02 0.00 -0.05 -0.14 -0.24 0.10 0.00 -0.00 0.01 0.02 0.06 -0.03 -0.01 0.01 0.04 0.01 0.00 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.04 0.02 -0.04 0.04 -0.03 -0.00 0.02 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.00 0.03 0.00 -0.01 0.03 0.00 -0.07 -0.10 0.02 -0.08 -0.13 0.03 0.03 0.04 0.02 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.03 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.00 -0.01 0.19 -0.10 -0.29 0.06 -0.11 -0.13 -0.20 -0.65 0.19 0.17 0.27 -0.14 -0.02 -0.06 0.04 0.00 0.03 0.00 0.02 -0.04 0.16 0.02 0.01 0.02 -0.14 -0.08 -0.02 -0.02 0.01 0.02 0.13 -0.06 -0.13 -0.06 0.04 -0.06 -0.20 0.10 -0.00 -0.04 0.02 -0.01 -0.04 0.02 -0.01 -0.05 0.03 -0.01 -0.03 0.01 -0.00 -0.01 -0.02 0.02 -0.01 0.02 0.00 0.04 0.10 -0.01 0.02 0.08 -0.01 0.02 0.08 -0.02 -0.19 -0.36 0.04 -0.22 -0.46 0.06 0.06 0.05 0.04 -0.03 -0.08 -0.00 -0.04 -0.06 0.01 -0.01 -0.01 0.01 0.01 0.04 0.02 -0.01 0.03 0.05 0.03 -0.01 -0.06 0.02 -0.02 -0.01 0.05 0.01 -0.03 -0.03 0.03 0.03 0.06 -0.01 -0.04 -0.07 0.07 -0.17 -0.10 -0.03 -0.10 -0.24 -0.37 0.10 -0.03 -0.08 0.05 0.10 0.28 -0.13 -0.04 -0.01 0.13 0.02 0.02 -0.00 0.01 -0.13 -0.02 -0.01 0.03 0.01 0.03 -0.01 -0.01 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.04 -0.02 -0.01 0.02 -0.01 0.01 -0.11 0.07 -0.12 0.17 -0.09 -0.00 0.07 -0.03 -0.05 -0.02 -0.02 0.04 0.02 -0.03 -0.02 -0.07 -0.00 0.09 -0.04 0.07 0.27 -0.24 0.09 0.11 -0.09 0.11 0.28 -0.23 0.14 0.17 0.01 0.02 0.01 0.09 -0.04 0.09 -0.09 0.07 -0.09 0.05 -0.08 -0.25 0.06 -0.06 -0.08 0.12 -0.14 -0.33 0.09 -0.12 -0.21 0.22 -0.09 -0.13 0.06 -0.05 -0.09 0.18 -0.06 -0.17 0.27 -0.11 -0.20 0.02 -0.00 -0.03 -0.00 0.01 0.04 -0.02 -0.03 0.06 -0.01 0.01 0.01 0.02 0.02 -0.00 0.00 -0.02 -0.03 -0.01 -0.01 -0.03 -0.02 0.00 0.01 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.04 0.03 0.03 0.03 -0.01 0.01 0.03 -0.01 0.01 0.00 -0.00 -0.00 0.04 -0.01 0.03 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.03 0.03 -0.02 -0.00 -0.02 -0.04 0.02 -0.01 -0.00 0.02 -0.03 -0.00 0.01 -0.00 0.02 0.02 -0.01 0.05 0.01 -0.01 -0.01 0.00 0.01 0.02 0.01 -0.00 0.02 -0.01 0.01 -0.00 -0.02 0.00 -0.01 -0.00 0.01 -0.02 -0.04 0.00 -0.01 -0.00 0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.03 -0.01 -0.02 0.01 -0.01 -0.01 0.05 0.11 0.10 0.01 -0.04 -0.15 0.29 0.53 -0.49 0.02 -0.15 0.01 -0.09 -0.07 0.00 -0.01 0.09 0.14 0.08 0.06 0.14 0.08 -0.03 -0.06 -0.09 0.05 -0.07 0.01 0.00 0.01 0.17 -0.15 -0.14 -0.15 0.05 -0.03 -0.12 0.01 -0.04 -0.03 0.02 0.01 -0.21 0.07 -0.15 0.05 -0.07 -0.04 0.10 -0.08 -0.03 0.00 0.01 -0.02 0.00 -0.01 0.00 0.13 0.41 -0.08 0.06 0.06 0.06 0.05 0.08 0.02 -0.03 -0.15 0.09 -0.09 -0.23 0.08 -0.25 -0.26 -0.12 -0.03 -0.16 0.05 -0.06 -0.15 0.03 0.01 -0.05 -0.06 0.03 0.02 -0.10 -0.02 0.07 0.07 0.06 -0.03 -0.22 -0.02 -0.01 0.02 -0.04 0.08 0.01 -0.14 0.10 0.07 0.13 -0.01 -0.11 -0.24 -0.35 0.07 0.07 0.12 -0.05 -0.10 -0.18 0.13 -0.02 -0.08 0.03 -0.10 -0.18 0.08 0.03 0.04 -0.02 0.01 0.02 0.00 0.03 0.05 -0.02 0.00 0.02 -0.02 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.06 0.02 -0.01 0.02 -0.02 0.02 0.04 0.04 0.01 0.03 0.04 0.03 -0.00 -0.00 0.00 -0.06 -0.13 0.02 0.05 0.12 -0.01 0.30 0.67 -0.08 -0.26 -0.58 0.09 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.03 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.03 -0.02 -0.01 -0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.25 -0.12 0.03 0.23 -0.09 0.05 0.16 -0.13 0.09 0.12 0.00 0.08 0.11 -0.11 -0.12 0.02 0.06 0.19 -0.02 -0.07 -0.18 -0.05 -0.03 -0.14 0.00 0.04 0.11 -0.17 0.08 0.03 -0.36 0.24 0.21 0.00 0.02 0.09 0.01 0.05 0.08 -0.16 0.10 -0.03 -0.43 0.18 -0.25 -0.02 -0.04 -0.09 0.00 -0.01 -0.10 0.00 0.00 -0.01 -0.01 0.02 0.01 -0.02 0.01 -0.03 0.02 -0.00 0.02 0.01 -0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.00 -0.05 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.02 0.02 0.00 -0.02 0.01 0.01 0.01 -0.00 -0.01 -0.19 -0.27 0.84 -0.04 -0.05 0.17 0.03 0.14 0.06 0.01 0.09 -0.09 0.07 0.06 -0.07 -0.01 0.00 0.04 0.01 0.00 0.06 -0.04 -0.03 -0.06 -0.00 -0.05 -0.07 0.03 -0.01 0.01 0.13 -0.08 -0.09 -0.03 0.01 -0.04 -0.07 0.01 -0.02 -0.01 0.01 0.01 -0.10 0.05 -0.07 0.05 -0.04 -0.01 0.03 -0.01 -0.03 0.03 0.04 -0.05 0.00 0.01 0.01 0.02 -0.01 0.02 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.04 0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.02 -0.01 -0.00 0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.13 0.25 -0.58 0.05 0.15 0.24 -0.13 -0.23 0.48 -0.00 -0.10 -0.05 -0.07 -0.05 -0.04 -0.01 0.03 0.03 0.03 0.03 0.06 -0.03 -0.01 -0.11 0.01 -0.04 -0.13 0.01 0.01 0.02 0.14 -0.11 -0.11 -0.11 0.05 -0.03 -0.12 0.02 -0.02 0.02 -0.00 0.03 -0.11 0.04 -0.08 0.08 -0.07 -0.01 0.11 -0.06 -0.01 -0.02 -0.03 0.03 -0.00 -0.01 -0.01 -0.14 0.04 -0.12 0.12 -0.04 0.12 0.15 -0.05 0.11 -0.15 0.10 0.19 0.16 -0.07 -0.16 -0.20 0.36 -0.26 0.02 -0.01 -0.07 -0.06 0.04 0.03 -0.02 -0.01 -0.07 -0.00 0.04 0.04 0.13 -0.07 -0.16 0.09 -0.09 -0.08 -0.06 0.01 0.01 0.01 0.04 -0.02 -0.06 0.02 0.10 -0.09 0.07 0.13 -0.45 0.23 -0.01 -0.01 -0.04 0.03 0.03 0.18 -0.08 0.06 0.03 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.01 0.00 -0.03 0.02 0.01 -0.04 0.02 0.02 -0.03 0.02 0.01 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.03 -0.06 0.18 0.15 -0.15 -0.04 -0.08 0.05 0.11 -0.07 0.01 -0.17 0.18 -0.07 0.06 -0.40 0.16 -0.13 0.22 -0.03 0.48 0.00 -0.01 0.01 -0.03 0.02 0.05 -0.04 0.03 0.04 -0.03 -0.00 -0.08 -0.02 0.07 0.27 0.20 -0.12 -0.25 0.17 -0.14 -0.11 0.07 -0.03 -0.01 -0.16 0.06 0.05 0.03 0.00 -0.15 0.17 -0.09 -0.21 0.08 -0.04 0.02 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.06 0.01 -0.11 -0.09 0.03 -0.04 0.35 -0.18 -0.19 -0.06 0.10 0.47 -0.05 0.07 -0.04 0.00 0.01 0.07 0.05 -0.02 0.00 0.05 -0.01 0.04 0.03 -0.08 -0.27 -0.16 0.08 0.18 -0.13 0.11 0.07 0.06 -0.02 0.03 -0.23 0.10 0.09 0.01 0.01 -0.15 0.17 -0.10 -0.22 -0.36 0.12 0.01 -0.01 -0.01 0.01 -0.04 0.08 -0.03 0.03 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.03 -0.04 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.01 0.00 0.18 -0.09 -0.04 -0.01 0.04 0.15 0.01 0.03 -0.03 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.02 0.01 0.03 0.00 0.01 -0.04 0.00 0.00 -0.01 0.02 -0.02 -0.01 0.02 -0.01 -0.00 -0.03 0.00 0.02 0.05 0.00 -0.26 0.03 0.03 -0.02 0.08 -0.07 0.01 -0.21 0.05 -0.01 0.16 -0.12 -0.02 0.20 -0.08 0.12 -0.21 0.14 0.13 -0.02 0.02 0.00 0.03 -0.00 0.01 0.26 -0.16 -0.13 0.16 -0.09 -0.03 0.24 -0.16 -0.06 0.28 -0.13 -0.10 -0.24 0.11 -0.12 -0.15 0.09 -0.05 -0.21 0.14 -0.09 -0.25 0.11 -0.08 -0.01 -0.01 0.03 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.05 -0.02 -0.00 -0.01 0.01 0.05 0.53 -0.25 -0.08 0.02 0.08 0.55 -0.01 -0.00 -0.02 -0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.06 0.02 -0.00 -0.04 0.10 0.29 0.14 -0.04 -0.11 0.12 -0.10 -0.05 -0.03 0.00 -0.05 0.24 -0.09 -0.12 0.00 -0.01 0.13 -0.10 0.08 0.16 0.13 -0.05 0.03 0.00 -0.00 -0.00 0.07 -0.05 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 -0.00 -0.00 0.02 -0.02 0.01 0.03 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.03 0.02 -0.01 -0.01 -0.00 -0.02 -0.01 0.01 -0.05 0.00 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.00 0.00 0.01 -0.04 -0.13 -0.05 0.02 0.04 -0.05 0.04 0.04 0.01 -0.00 0.02 -0.11 0.03 0.05 0.01 -0.00 -0.06 0.04 -0.04 -0.07 0.17 -0.09 0.02 0.07 -0.04 0.01 0.81 -0.36 -0.01 -0.07 0.03 0.01 -0.08 0.05 -0.01 -0.05 0.02 -0.03 -0.04 0.02 0.02 -0.01 -0.01 -0.05 0.00 0.01 0.05 0.04 -0.03 -0.03 -0.02 0.02 0.02 0.10 -0.05 -0.00 0.10 -0.03 -0.01 0.06 -0.02 0.05 -0.03 0.00 -0.03 0.10 -0.09 0.01 0.13 -0.07 0.01 -0.00 -0.01 0.02 0.00 0.00 0.00 0.12 -0.05 -0.09 -0.02 0.01 0.03 -0.04 0.02 0.00 -0.17 0.09 0.06 -0.04 0.02 0.08 0.03 -0.01 0.01 0.08 -0.02 -0.01 -0.00 -0.03 -0.08 -0.10 0.06 0.02 -0.10 0.13 0.51 0.20 -0.08 -0.18 0.15 -0.13 0.06 -0.01 -0.01 0.10 -0.32 0.18 0.16 -0.13 0.08 -0.11 0.17 -0.08 -0.21 -0.38 0.14 -0.01 0.01 -0.00 0.00 0.14 -0.05 -0.00 -0.01 0.02 -0.00 -0.02 -0.00 0.00 0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.02 -0.07 0.01 -0.00 0.01 -0.02 0.01 0.01 0.02 -0.01 0.01 -0.02 0.02 0.09 0.01 -0.00 -0.13 0.03 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.02 0.00 0.03 -0.05 -0.01 0.02 0.04 -0.01 0.01 -0.02 0.02 0.00 0.07 -0.29 0.11 0.15 -0.04 0.03 -0.14 0.09 -0.09 -0.18 0.73 -0.33 0.02 -0.03 0.00 0.00 -0.29 0.16 -0.01 0.01 -0.03 0.01 0.04 0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 0.00 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.06 -0.02 0.04 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 -0.00 -0.01 -0.01 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 0.04 -0.00 -0.03 -0.06 0.02 0.06 0.10 -0.03 -0.07 -0.33 -0.05 -0.10 -0.28 -0.40 -0.13 0.06 0.56 -0.03 -0.07 -0.00 0.16 0.15 -0.13 -0.26 0.15 0.15 0.27 0.06 -0.05 0.08 -0.03 -0.01 -0.00 0.00 0.00 -0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.04 -0.00 0.00 0.01 0.02 0.07 -0.01 0.01 0.04 -0.01 -0.02 -0.07 0.02 0.05 0.18 -0.04 0.03 0.18 0.27 0.05 -0.02 -0.34 -0.04 -0.12 0.01 0.23 0.27 -0.19 -0.44 0.25 0.23 0.46 0.09 -0.11 0.02 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.00 0.09 -0.04 -0.00 -0.03 0.00 -0.00 -0.02 0.02 0.00 0.04 -0.01 0.01 0.05 0.04 -0.04 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.06 -0.11 0.08 0.17 0.23 -0.16 0.46 -0.13 -0.38 -0.45 0.46 0.22 -0.03 -0.00 -0.03 0.07 -0.00 0.03 0.01 0.04 0.02 -0.08 0.04 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 0.04 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.04 0.05 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 -0.07 0.03 0.04 0.02 -0.05 -0.03 -0.08 -0.11 0.03 0.20 0.25 -0.08 0.58 -0.04 0.27 -0.42 0.35 -0.36 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.02 -0.01 0.01 0.00 -0.02 0.05 -0.02 -0.06 -0.01 0.01 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.04 0.01 0.02 0.03 0.01 -0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.02 0.10 -0.08 0.02 -0.06 0.02 0.01 0.39 -0.16 -0.01 -0.08 0.03 -0.01 -0.09 0.07 0.02 0.12 -0.07 0.07 0.09 -0.08 -0.04 0.01 -0.02 -0.02 0.01 -0.00 0.01 -0.02 0.11 0.08 0.20 -0.29 -0.11 -0.40 0.20 0.08 -0.08 -0.19 -0.12 -0.06 0.03 -0.12 0.24 -0.16 0.20 -0.26 0.21 -0.04 -0.15 0.01 0.14 -0.01 -0.00 0.02 -0.02 0.02 0.01 -0.01 -0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 -0.05 0.02 0.01 0.01 0.01 0.11 -0.08 0.02 0.10 0.02 -0.01 -0.02 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.00 -0.04 0.01 0.03 -0.02 0.03 0.00 -0.01 0.01 0.02 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.17 0.06 0.03 0.01 0.01 0.02 -0.00 -0.06 0.06 0.03 -0.02 -0.00 -0.02 0.01 -0.01 -0.03 0.05 0.08 -0.00 0.02 0.04 -0.00 -0.01 -0.04 -0.01 -0.00 -0.02 -0.03 -0.02 -0.06 -0.23 0.16 0.13 0.16 -0.10 0.08 0.19 0.02 0.05 0.05 -0.07 -0.11 0.48 -0.22 0.27 -0.23 0.33 0.10 -0.35 0.15 0.18 0.01 0.01 -0.03 0.03 -0.02 -0.01 -0.04 -0.00 -0.06 0.04 -0.02 0.01 0.01 -0.00 0.02 -0.10 0.05 0.04 0.02 0.03 0.28 -0.16 0.05 0.22 0.05 -0.03 -0.05 -0.03 0.01 -0.04 0.02 0.00 0.03 0.01 -0.04 -0.04 -0.11 0.01 0.06 -0.06 0.07 0.01 -0.02 0.01 0.04 -0.16 0.07 0.07 -0.02 0.01 -0.02 -0.02 -0.00 0.00 0.35 0.04 -0.07 0.01 0.02 -0.03 -0.00 -0.11 0.02 -0.04 0.00 0.01 0.02 -0.02 0.00 -0.01 -0.00 -0.02 -0.04 -0.01 -0.07 0.00 0.01 0.01 0.01 0.01 0.04 0.07 0.02 0.09 0.40 -0.27 -0.22 -0.28 0.16 -0.15 -0.34 -0.02 -0.09 -0.00 0.01 0.03 -0.11 0.05 -0.07 0.03 -0.07 -0.02 0.07 -0.03 -0.04 0.03 0.01 -0.08 0.06 -0.04 -0.03 -0.05 0.00 -0.04 0.03 -0.01 0.01 0.01 -0.00 0.02 -0.02 0.01 0.02 0.02 0.02 0.17 -0.05 0.01 0.10 0.02 -0.01 -0.04 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.03 -0.07 -0.06 0.02 0.06 -0.04 0.04 -0.00 -0.01 0.01 0.02 -0.11 0.04 0.05 -0.01 0.01 -0.03 -0.01 -0.02 -0.02 0.25 0.00 0.00 -0.06 0.04 0.00 0.04 -0.07 0.04 -0.03 -0.01 -0.02 -0.07 0.06 0.03 0.11 -0.09 -0.05 0.12 -0.02 0.07 0.01 0.00 0.02 -0.00 -0.01 -0.04 -0.11 0.02 -0.07 -0.38 0.24 0.19 0.27 -0.14 0.18 0.36 0.00 0.10 -0.09 0.07 0.03 -0.26 0.13 -0.12 0.13 -0.20 -0.10 0.22 -0.12 -0.13 0.01 0.01 -0.03 0.02 -0.01 -0.01 -0.16 0.05 -0.14 0.10 -0.04 0.04 0.06 -0.01 0.11 0.34 -0.16 0.00 0.06 -0.01 0.17 0.22 -0.09 0.07 -0.01 -0.01 -0.11 -0.10 0.05 0.04 0.06 -0.03 -0.02 0.05 -0.08 -0.27 -0.13 -0.01 0.03 -0.10 0.09 -0.05 0.02 0.00 0.07 -0.24 0.08 0.14 -0.07 0.06 -0.16 0.04 -0.12 -0.18 -0.52 0.13 -0.24 0.01 -0.01 0.00 0.05 0.04 -0.03 -0.02 0.01 -0.00 0.04 -0.05 -0.01 -0.04 0.03 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.03 -0.02 0.01 0.02 -0.02 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 -0.01 0.00 -0.01 -0.05 0.03 0.01 -0.02 0.02 0.04 0.06 -0.03 0.01 -0.02 -0.00 -0.07 -0.55 0.26 0.11 0.02 0.08 0.60 0.07 -0.02 -0.06 0.09 -0.03 0.02 -0.04 -0.00 -0.08 0.03 0.00 0.06 0.02 -0.04 -0.14 -0.13 0.03 0.12 -0.11 0.10 0.06 -0.07 0.02 -0.02 0.17 -0.06 -0.08 -0.01 -0.02 0.15 -0.09 0.11 0.16 -0.14 -0.05 -0.03 -0.00 -0.01 0.01 0.02 0.04 -0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.02 -0.02 0.01 0.01 -0.02 0.01 -0.02 0.03 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 0.01 0.02 0.10 0.05 -0.06 0.02 0.01 -0.00 -0.04 -0.04 0.02 0.02 0.01 -0.01 -0.02 0.01 -0.02 -0.05 -0.01 0.06 0.07 -0.02 -0.00 0.03 0.00 0.00 0.01 -0.09 -0.02 0.05 -0.04 0.04 0.02 -0.02 -0.03 -0.03 -0.07 0.01 0.12 0.05 -0.04 0.07 -0.11 0.13 0.06 0.40 -0.10 0.08 -0.29 0.22 0.08 0.14 -0.10 -0.02 -0.25 0.07 -0.06 0.03 -0.03 -0.04 -0.05 0.01 -0.00 0.14 -0.07 -0.04 -0.10 0.11 0.17 -0.28 0.06 -0.09 -0.30 0.10 -0.09 -0.09 0.04 -0.04 0.19 -0.04 0.18 0.18 -0.10 -0.05 0.17 -0.16 -0.03 0.00 0.01 -0.02 -0.02 0.02 0.01 0.01 -0.02 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.04 -0.06 0.00 0.00 -0.02 -0.03 0.02 0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.04 -0.03 -0.01 0.01 -0.02 0.02 -0.02 -0.00 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.02 -0.02 -0.00 -0.02 -0.03 0.18 0.74 0.54 0.02 0.04 -0.05 -0.13 -0.28 0.14 -0.01 -0.01 0.01 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.04 -0.03 -0.04 -0.10 0.02 -0.20 -0.11 0.06 0.08 0.05 -0.05 -0.27 -0.15 0.05 -0.14 -0.00 0.01 -0.00 0.33 -0.14 -0.04 -0.09 0.10 0.28 0.02 -0.06 -0.16 0.06 0.06 0.10 0.06 0.13 0.03 -0.04 -0.08 0.09 -0.20 0.07 0.04 0.23 -0.06 -0.06 0.26 -0.33 0.15 0.20 0.28 0.05 0.02 -0.14 -0.01 0.04 -0.02 0.00 -0.09 0.08 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.06 -0.05 -0.06 0.07 -0.01 0.00 0.06 -0.03 0.01 -0.00 0.00 -0.00 0.02 -0.02 0.02 0.03 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.10 -0.06 -0.12 -0.15 0.06 -0.03 0.14 -0.04 0.14 0.22 -0.11 -0.09 0.13 -0.10 -0.22 0.01 -0.00 -0.01 0.05 -0.01 0.17 -0.17 0.05 -0.17 0.06 -0.01 0.08 0.07 0.06 -0.03 -0.36 -0.17 -0.01 -0.29 0.33 -0.22 -0.01 0.00 -0.06 -0.01 -0.12 -0.02 0.14 -0.10 0.28 0.07 0.13 0.11 0.01 -0.01 -0.01 -0.04 0.02 0.00 0.12 -0.05 -0.00 0.03 -0.01 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.07 0.05 0.07 -0.08 0.01 0.01 -0.08 0.05 -0.01 0.01 -0.00 0.01 -0.08 0.00 -0.05 -0.07 -0.00 -0.02 -0.06 0.07 -0.03 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.01 0.01 0.02 -0.01 0.01 0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.03 -0.02 0.00 -0.04 0.01 -0.01 0.00 0.01 0.02 0.06 -0.07 0.05 0.07 -0.07 0.04 0.05 0.02 -0.01 -0.02 -0.06 0.01 0.01 -0.00 0.02 0.05 -0.01 0.01 0.05 -0.04 0.03 0.00 0.16 -0.07 -0.00 -0.41 0.19 0.00 -0.09 0.02 -0.01 -0.06 0.06 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.02 -0.05 0.03 0.02 0.25 -0.21 -0.26 0.31 -0.05 -0.03 0.26 -0.18 0.02 -0.04 0.02 -0.02 0.30 -0.08 0.25 0.24 -0.10 -0.02 0.21 -0.20 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.00 0.00 -0.00 -0.02 -0.03 0.02 0.01 0.01 0.00 0.05 0.00 0.00 -0.01 -0.02 0.01 0.02 -0.02 0.01 0.03 0.03 -0.04 -0.11 0.04 0.06 0.47 -0.19 0.34 0.33 -0.21 -0.00 0.38 0.06 -0.02 -0.04 -0.24 0.07 0.05 -0.17 0.19 0.14 -0.20 -0.02 0.22 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.02 -0.02 0.00 0.00 -0.02 0.01 -0.00 0.02 -0.01 0.00 -0.15 -0.00 -0.10 -0.03 0.06 0.04 -0.10 0.06 0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.02 0.01 -0.02 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 -0.01 -0.00 0.03 -0.01 -0.02 0.01 0.08 0.27 -0.19 0.26 -0.12 -0.15 -0.15 0.09 0.03 0.03 -0.02 -0.03 -0.20 0.10 0.03 -0.14 0.14 0.11 -0.16 0.02 0.22 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.02 -0.03 0.01 -0.01 -0.02 0.01 -0.00 -0.02 -0.03 0.02 0.34 0.40 -0.10 -0.25 0.18 0.09 0.29 -0.17 -0.24 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.03 -0.02 0.01 0.01 -0.03 0.01 -0.04 -0.03 0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.02 0.00 -0.00 0.01 0.04 -0.01 0.02 0.03 -0.04 -0.11 -0.22 0.06 -0.15 -0.16 0.17 -0.05 -0.22 0.05 -0.03 -0.04 -0.33 0.23 0.03 -0.18 0.18 0.14 -0.23 0.08 0.41 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.14 -0.33 0.18 0.23 -0.21 -0.11 -0.14 0.09 0.12 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.01 0.14 0.48 -0.23 0.44 -0.04 -0.10 -0.29 0.12 0.25 -0.00 0.01 0.00 0.03 -0.07 0.01 0.01 -0.00 0.02 0.02 -0.03 -0.07 -0.00 0.01 0.00 0.02 -0.01 0.00 -0.04 0.02 0.00 0.01 -0.00 -0.00 -0.02 0.02 0.00 0.02 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 0.10 -0.04 -0.11 0.07 -0.02 0.01 0.12 -0.03 0.04 0.03 -0.00 -0.01 -0.33 -0.16 -0.10 0.03 -0.00 0.00 -0.26 0.17 0.17 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.04 -0.01 0.00 0.02 -0.01 -0.03 0.00 0.01 0.00 0.02 -0.11 0.02 -0.05 0.06 0.06 -0.04 -0.06 -0.08 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.04 0.02 0.26 0.59 -0.28 -0.41 0.12 -0.20 0.45 -0.01 0.20 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.02 0.06 0.19 0.03 0.09 0.02 0.00 -0.16 0.07 0.12 0.00 0.02 0.00 0.07 -0.33 0.07 -0.11 0.13 0.17 -0.07 -0.17 -0.27 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.01 -0.03 0.01 0.00 0.04 -0.03 0.00 -0.02 0.02 0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.03 -0.01 -0.00 -0.19 0.10 0.21 -0.14 0.04 -0.05 -0.21 0.04 -0.08 -0.03 0.04 -0.00 0.23 -0.23 0.36 0.18 -0.32 -0.20 0.11 -0.03 -0.15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 0.02 -0.00 0.02 0.02 -0.00 0.01 0.01 -0.01 -0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.05 0.16 0.06 0.07 0.05 0.04 -0.15 0.06 0.15 -0.02 -0.02 0.01 0.04 0.48 -0.14 0.24 -0.28 -0.38 0.18 0.24 0.29 0.01 0.03 0.01 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.07 0.21 0.07 -0.17 0.06 -0.12 -0.03 -0.02 -0.02 -0.02 0.02 0.00 0.11 -0.10 0.16 0.06 -0.15 -0.10 0.05 -0.01 -0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.02 0.05 0.09 -0.07 -0.02 -0.01 -0.08 0.06 -0.01 0.00 -0.00 0.01 0.04 0.05 -0.02 -0.02 0.01 -0.09 -0.03 -0.01 0.02 0.00 -0.02 0.00 -0.06 0.02 0.00 0.13 -0.06 -0.00 0.06 -0.02 -0.00 0.03 -0.02 0.00 -0.00 0.01 0.01 -0.03 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 0.00 -0.03 0.26 -0.27 -0.29 0.05 -0.13 0.50 0.20 0.37 0.27 -0.01 0.01 0.01 0.12 -0.08 0.15 -0.08 -0.20 -0.17 0.03 0.08 -0.23 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.01 -0.05 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 0.02 -0.01 0.01 0.00 0.01 0.04 0.02 -0.01 -0.02 -0.03 0.01 -0.00 -0.05 -0.09 -0.19 0.26 0.19 0.14 0.20 -0.22 0.23 -0.01 0.00 -0.04 -0.17 -0.08 0.05 0.16 -0.12 0.30 0.21 0.14 0.03 0.02 0.10 0.01 0.01 -0.00 -0.01 -0.04 -0.01 0.01 -0.03 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.03 -0.01 0.02 0.01 -0.24 -0.03 0.32 -0.07 0.36 0.15 -0.02 0.00 -0.02 0.04 0.03 -0.00 0.16 0.10 0.11 0.08 -0.15 0.16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.01 0.04 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.03 -0.02 0.01 0.01 0.02 -0.01 0.01 0.05 0.11 0.09 -0.14 -0.15 -0.12 -0.17 0.18 -0.16 0.00 -0.00 0.03 0.14 0.08 -0.05 -0.11 0.08 -0.26 -0.14 -0.10 -0.02 -0.01 -0.05 -0.00 0.03 -0.01 -0.00 -0.06 0.04 -0.01 -0.04 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 -0.02 -0.05 0.03 0.06 -0.22 -0.02 0.24 -0.11 0.30 0.10 -0.02 0.00 -0.03 -0.06 0.02 -0.06 0.33 0.22 0.24 0.05 -0.23 0.40 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.03 -0.03 0.08 0.06 0.05 -0.01 -0.03 0.11 -0.00 0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.01 0.03 0.01 0.00 -0.12 0.06 0.00 0.27 -0.13 -0.00 0.10 -0.03 0.00 0.08 -0.06 -0.00 -0.02 0.01 -0.01 -0.03 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.04 0.03 0.02 0.11 -0.09 -0.13 0.29 -0.01 -0.20 0.17 -0.30 -0.07 -0.06 0.02 -0.04 0.11 -0.00 0.09 0.45 0.13 0.20 0.19 -0.34 0.35 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.04 -0.02 0.01 -0.03 0.01 -0.04 -0.05 0.02 0.03 -0.02 0.02 0.05 0.00 -0.00 -0.00 -0.04 0.02 -0.03 0.05 -0.01 0.05 0.02 -0.01 -0.00 0.05 0.15 0.26 -0.22 -0.23 -0.20 -0.20 0.23 -0.27 -0.01 0.00 -0.03 -0.33 -0.09 0.12 0.25 -0.19 0.41 0.36 0.19 -0.02 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 -0.02 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.00 0.05 0.02 0.02 -0.01 -0.02 0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.25 -0.07 0.16 0.13 -0.06 -0.06 -0.03 0.03 0.12 -0.11 0.04 -0.03 -0.06 0.02 -0.02 -0.05 0.03 -0.03 -0.12 0.03 -0.14 -0.18 0.07 -0.05 0.02 -0.01 -0.00 -0.01 -0.16 -0.37 0.15 0.20 0.20 0.13 -0.15 0.23 0.01 0.00 0.02 -0.32 0.00 0.14 0.21 -0.16 0.16 0.32 0.09 -0.10 -0.05 -0.24 -0.04 -0.01 -0.00 0.00 0.04 0.03 -0.02 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.02 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.02 -0.00 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.16 0.11 0.28 -0.10 0.04 -0.03 0.01 0.02 0.18 0.27 -0.14 -0.12 -0.02 -0.05 -0.41 0.02 -0.01 -0.04 0.14 -0.07 -0.20 0.11 -0.09 -0.21 -0.00 0.01 0.03 0.01 0.08 0.26 -0.12 0.09 0.13 -0.15 0.08 0.18 -0.02 0.00 0.01 -0.34 0.05 0.11 -0.09 0.09 0.27 -0.03 0.08 0.15 -0.06 -0.01 0.03 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 0.02 -0.11 0.25 -0.14 -0.25 -0.17 0.12 0.30 -0.46 0.17 -0.19 -0.27 0.06 -0.40 0.01 -0.01 0.02 -0.06 0.04 0.18 0.11 -0.07 -0.07 -0.02 0.01 0.01 -0.01 0.07 0.17 -0.04 -0.02 -0.03 -0.06 0.04 0.02 0.00 0.00 -0.03 0.22 -0.04 -0.09 0.02 -0.03 -0.13 -0.06 -0.02 -0.02 -0.01 0.10 -0.03 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.05 -0.03 0.02 0.05 -0.06 0.09 0.04 0.03 0.01 -0.04 0.03 -0.00 -0.05 0.02 -0.01 -0.23 0.11 -0.01 0.01 -0.18 -0.48 0.19 0.09 0.53 0.00 -0.02 -0.04 0.03 0.00 0.04 -0.11 -0.07 -0.34 -0.01 0.12 0.30 0.01 -0.01 -0.01 -0.09 0.07 0.08 -0.08 0.00 -0.03 -0.07 0.03 -0.04 0.01 -0.00 0.01 -0.11 0.04 -0.09 -0.06 0.04 0.04 -0.05 0.06 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.01 -0.00 0.01 0.03 0.02 -0.01 0.03 -0.01 -0.07 0.02 0.00 -0.00 0.00 0.03 -0.06 -0.01 -0.02 -0.10 0.03 0.02 -0.14 -0.04 0.21 0.56 0.19 0.08 0.50 -0.01 -0.01 -0.03 -0.01 -0.01 -0.04 -0.10 -0.06 -0.31 0.01 -0.13 -0.34 -0.01 0.01 0.01 0.09 -0.07 -0.09 0.09 0.00 0.03 0.07 -0.04 0.05 0.01 -0.00 0.01 -0.10 0.03 -0.08 -0.06 0.03 0.04 -0.04 0.06 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.04 0.01 -0.03 0.19 -0.25 -0.32 -0.14 -0.33 0.45 0.42 0.50 0.20 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.02 0.02 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.03 -0.31 -0.01 -0.32 0.15 0.60 0.13 -0.21 -0.29 0.52 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.17 -0.12 -0.47 0.50 0.56 -0.04 0.17 -0.32 0.18 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.04 -0.51 0.15 -0.01 0.05 -0.31 0.29 0.42 0.57 0.17 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.08 -0.02 0.06 -0.06 -0.09 -0.17 -0.40 0.58 -0.41 -0.49 -0.21 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.08 0.04 -0.01 -0.01 -0.00 0.17 0.66 0.16 0.22 0.32 -0.59 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 -0.04 0.00 0.64 -0.20 0.02 -0.05 0.20 -0.20 0.37 0.51 0.15 0.01 0.01 0.01 -0.04 -0.03 -0.11 -0.07 -0.08 0.01 0.02 -0.04 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.03 0.04 -0.01 -0.01 0.02 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.11 -0.03 0.00 -0.01 0.03 -0.03 0.06 0.09 0.03 -0.04 -0.07 -0.04 0.24 0.17 0.64 0.41 0.46 -0.04 -0.12 0.21 -0.13 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.04 0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.04 -0.08 -0.38 0.49 0.64 -0.09 -0.22 0.29 0.16 0.18 0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 -0.02 -0.08 0.62 0.03 0.64 0.07 0.30 0.06 -0.11 -0.15 0.24 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.04 -0.07 0.05 -0.47 0.13 -0.02 -0.11 0.62 -0.58 0.08 0.10 0.04 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.04 -0.06 0.07 -0.16 -0.12 -0.42 0.10 0.10 0.00 -0.36 0.69 -0.38 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 -0.08 0.21 0.43 0.87 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.05 -0.07 0.03 0.00 -0.11 -0.02 -0.56 0.75 -0.33 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.08 -0.05 0.02 0.01 0.15 0.03 0.80 0.52 -0.23 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 6 1 1 5 7 7 6 1 1 1 6 1 1 1 1 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 9 9 298.150 1.00000 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 6 6 6 1 1 5 7 7 6 1 1 1 6 1 1 1 1 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 9 9 12.00000 12.00000 12.00000 1.00783 1.00783 11.00931 14.00307 14.00307 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 12.00000 12.00000 15.99491 15.99491 15.99491 15.99491 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 18.99840 18.99840 277.11712 3744.01639 5672.00299 6549.43186 0.99947 -0.03107 -0.00944 0.03183 0.99494 0.09528 0.00644 -0.09553 0.99541 asymmetric 1 0.02313 0.01527 0.01322 0.48203 0.31818 0.27556 712679.0 48.72 50.50 77.40 92.94 119.70 140.85 157.98 160.71 187.02 195.44 199.15 212.41 219.86 239.30 258.71 271.20 297.68 350.23 408.14 427.97 444.04 446.39 466.24 510.29 536.57 575.62 718.96 751.16 814.43 892.95 919.46 965.28 1048.16 1063.15 1069.66 1080.20 1116.05 1128.19 1152.13 1253.94 1376.31 1416.96 1421.08 1491.05 1525.63 1558.08 1578.07 1588.85 1601.14 1635.57 1638.72 1660.50 1665.37 1704.00 1707.45 1712.69 1746.43 1754.36 1768.54 1797.35 1823.34 1901.53 1934.00 2049.37 2058.67 2068.51 2087.53 2105.18 2108.74 2111.88 2113.86 2116.46 2118.32 2128.30 2141.63 2145.23 2162.44 2170.48 2232.79 2257.18 2374.30 2589.14 2676.90 4392.05 4401.73 4419.00 4432.35 4525.49 4541.56 4585.22 4586.20 4589.79 4598.75 4640.19 4644.55 4653.82 4748.47 4779.29 0.271445 0.292114 0.293059 0.220533 -1024.381657 -1024.360987 -1024.360043 -1024.432569 183.305 72.529 152.643 0.000 0.000 1.377 0.889 2.981 42.756 0.889 2.981 33.297 181.527 66.567 75.213 1 0.594 1.983 5.589 2 0.594 1.982 5.518 3 0.596 1.976 4.673 4 0.597 1.971 4.312 5 0.600 1.961 3.814 6 0.603 1.951 3.496 7 0.606 1.941 3.272 8 0.607 1.940 3.239 9 0.612 1.923 2.946 10 0.614 1.918 2.862 11 0.614 1.915 2.826 12 0.617 1.905 2.703 13 0.619 1.900 2.637 14 0.624 1.884 2.477 15 0.629 1.867 2.330 16 0.633 1.856 2.243 17 0.641 1.830 2.071 18 0.659 1.774 1.778 19 0.682 1.704 1.511 20 0.691 1.678 1.431 21 0.698 1.657 1.370 22 0.699 1.654 1.361 23 0.709 1.627 1.290 24 0.731 1.566 1.145 25 0.744 1.528 1.068 26 0.766 1.470 0.962 27 0.855 1.251 0.659 28 0.877 1.201 0.605 29 0.922 1.105 0.512 30 0.981 0.988 0.416 0.261846e+24 23.418046 53.922044 0.171034e+09 8.233083 18.957374 0.200000e+01 0.301030 0.693147 0.181321e+09 8.258449 19.015781 0.422167e+07 6.625485 15.255742 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6769 0.5118 -1.2617 5.8379 -86.3621 -109.7837 -112.1963 -2.2554 1.1518 10.5094 16.4186 -7.0030 -9.4156 -2.2554 1.1518 10.5094 10.4997 16.3744 -10.0001 -6.8157 4.7053 10.6323 -20.2394 -11.2235 -13.5529 -2.1143 -2610.1906 -1549.4380 -1009.8771 -79.4009 -6.8417 -63.7523 -12.7010 23.5692 39.8200 -774.7139 -659.4090 -446.2680 -11.5838 -14.5591 6.6749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1024.6531017 0.756194 0. 0.750028 2.615E-9 3.59E-6 0.2714451 0.2921144 -1024.3609873 -1024.3600431 -1024.432569 11.8600913,0.2080216,-12.0681129,-2.2408748,2.3510086,4.8408909 C01 [X(C10H16B1F2N2O4)] -2.2140758 0.1668069 -0.587694 0.2450827 0.0474246 -0.2159617 -0.1945554 0.1128164 0.2313217 0.0840041 0.3387015 -0.0373815 0.0345369 -0.200474 -0.0221097 0.0373835 0.0500447 0.0281017 0.1008157 -0.0917014 0.001195 -0.0839911 0.0599231 0.1411723 -0.0678078 -0.0843368 0.0223507 -0.168914 0.0885747 0.1411555 0.1116569 0.032456 0.0086874 0.0280331 0.1315685 -0.0375003 -0.0249868 -0.0380139 0.0857075 0.0886528 0.0485438 -0.0162249 0.0663091 0.1228407 -0.0190076 -0.0063237 -0.0396302 0.1092158 1.1110878 -0.2264005 -0.0980888 -0.0532422 1.2977955 -0.5259731 -0.1831215 -0.301305 1.6575741 -0.2412882 0.1553643 0.1012577 0.0616967 -0.4203358 -0.2207911 -0.0180834 -0.1713994 -0.2454637 -0.3744243 0.0534064 0.1232923 0.2029274 -0.2810957 -0.1649611 0.2285457 -0.2178753 -0.3456635 0.206869 -0.1011568 -0.1106517 -0.145058 0.2483931 0.1959566 -0.1381274 0.157727 0.2899011 -0.0559953 0.0630666 0.0056212 0.0320894 0.0600833 -0.0402139 -0.0811099 -0.0047566 0.0554122 0.1263771 0.0158292 -0.0041449 0.0098247 0.0346344 0.0275171 0.0384543 -0.0261674 0.0148716 0.0522695 -0.0361717 -0.002855 0.0187324 -0.0003505 -0.052401 0.0326866 -0.0149674 0.0556596 0.1725094 -0.2072627 -0.0596971 -0.198424 0.2828722 0.1618419 -0.0625424 0.1497684 0.1643836 0.0080885 -0.05251 -0.0866675 0.0160203 0.0259205 -0.0667891 -0.0215427 -0.0991544 -0.0030456 0.1576146 0.1341466 0.047087 0.0936878 0.1038566 0.0195269 0.0235409 -0.0173304 0.0820792 0.0651239 0.0532312 0.0344681 0.055573 0.0545767 0.0012032 0.0007559 0.0591707 0.0343777 -0.2035516 -0.148305 0.1280577 -0.0735457 -0.2479546 0.269878 -0.0805401 0.0524653 -0.2737006 -0.8421068 0.4962883 -0.2507486 0.4627357 -0.1996938 -0.0448294 0.0210296 0.18878 -0.0971939 0.0572774 0.0058889 -0.0214592 0.0142398 0.0426265 -0.0416002 -0.0086968 -0.0191677 0.0703159 2.2999902 -0.2064517 0.1908293 -0.6811503 0.7023353 0.5038268 0.4889407 0.3488292 0.9449437 1.1666422 -1.0282397 0.6411924 -0.4992127 1.2797241 0.1614586 0.2107645 0.1216638 0.9436323 -0.9711203 0.773868 -0.2464386 0.567507 -1.1889855 0.0797977 -0.0115417 -0.1271342 -0.4509422 -1.8845481 0.1866786 -0.3056353 0.3030109 -0.4741763 -0.0918806 -0.6421922 -0.079684 -0.5374406 -0.5814239 0.1166501 -0.3111507 0.0061586 -0.559597 -0.1943033 -0.1284927 -0.0489225 -0.8448733 -0.8150058 0.058684 0.032671 0.1534638 -0.6653046 -0.411979 0.0231311 -0.2654477 -0.7523288 0.8910498 -0.1789917 0.0443418 -0.3904549 0.3739351 -0.0244214 -0.0512615 0.0127608 0.2685792 -0.0773734 0.0083899 -0.0638094 -0.0200086 0.0535413 -0.0442253 -0.1148259 -0.024801 -0.0013837 -0.0332949 -0.0652924 0.0134009 0.0684937 -0.0715749 0.040478 0.0332753 0.0118721 0.0565694 -0.0365783 0.0230213 0.0040317 0.0643794 0.0353181 0.0456212 0.1251675 0.010601 -0.0641284 0.5674081 -0.3140939 0.1822479 -0.1596652 0.4598418 -0.0956455 0.1734982 -0.1929408 0.3642416 0.0166509 0.0735852 -0.0079963 0.0838016 -0.0588227 -0.0282686 0.0296928 -0.0823931 0.0301827 -0.0016878 0.0142039 0.0483474 0.014059 0.0375725 0.0158324 -0.0270264 0.1111885 -0.0741954 -0.0780358 0.0056521 -0.0198133 -0.0999361 -0.0444479 0.0061429 -0.0194079 0.0492651 0.0239434 -0.4956792 -0.0142192 0.2232519 0.0322737 -0.3836836 0.0413507 0.2083556 0.1185477 -1.2170835 -0.6027829 0.353267 -0.1265052 0.1906605 -0.8299376 0.2525841 -0.0339216 0.0428768 -0.4491162 171.6916355|-8.0034096|138.2676851|4.4677779|5.4163433|131.7868388 0.000001852 -0.000001705 0.000001505 -0.000000242 -0.000001771 0.000000146 -0.000000991 -0.000000606 0.000000810 0.000000183 -0.000000090 0.000000331 -0.000000133 -0.000000431 0.000000289 -0.000000119 0.000001288 -0.000001452 -0.000001397 -0.000001727 0.000000527 0.000004666 0.000004290 -0.000001409 -0.000001250 0.000000333 0.000000125 0.000000293 0.000000234 -0.000000191 0.000000034 -0.000001567 0.000000826 0.000000968 -0.000000363 0.000000325 0.000001414 0.000000838 -0.000000267 0.000000325 0.000000844 -0.000000644 0.000001595 0.000005242 -0.000000177 0.000000676 0.000001203 0.000001780 0.000017204 -0.000001800 0.000010807 -0.000006847 -0.000002948 -0.000000561 -0.000000828 0.000002925 -0.000001800 -0.000004859 -0.000002624 0.000001512 -0.000002109 -0.000006565 0.000002608 0.000000146 0.000001927 -0.000003033 0.000002280 0.000001545 -0.000001964 -0.000000039 -0.000004674 0.000000936 -0.000001735 -0.000001102 -0.000000162 0.000000869 0.000000768 0.000000403 0.000000403 0.000000388 -0.000000132 0.000000310 0.000001052 -0.000000547 0.000000049 0.000001202 -0.000000088 -0.000001361 -0.000000561 0.000001186 -0.000001383 -0.000000498 0.000000136 -0.000000465 0.000000485 0.000000109 -0.000001247 -0.000002486 0.000001034 0.000004517 -0.000005804 -0.000014716 -0.000012775 0.000012760 0.000001746 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4NNCHHHCHHHHC3HC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;s6;;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.1877,-1.1528,.8043;-2.3573,-1.5157,-1.0551;-3.0621,-.6398,-.2934;-2.5702,-1.9358,-2.0327;-4.0199,-.1582,-.465;.0491,-.9994,1.8438;-1.2131,-1.8233,-.3612;-2.3228,-.4243,.8473;-2.6475,.5497,1.8788;-3.6707,.9059,1.7124;-2.5645,.0927,2.8696;-1.9472,1.395,1.8144;-.1131,-2.612,-.9056;-.4984,-3.2062,-1.7423;.6786,-1.929,-1.248;.2849,-3.2711,-.1288;.6137,.146,1.2958;1.3091,1.1093,.3129;1.5812,1.888,1.0267;2.3969,.2263,-.1211;.1828,1.4071,-.5663;-.5016,2.4889,-.1114;3.4705,.3853,.6715;-.1934,.7786,-1.5295;2.3658,-.5896,-1.0143;4.5362,-.5202,.4594;5.3106,-.2602,1.19;4.2019,-1.5564,.6161;4.9349,-.4324,-.562;-1.6274,2.868,-.8749;-2.0505,3.7532,-.3853;-1.3432,3.1109,-1.9095;-2.3755,2.0605,-.9114;-.3671,-.747,3.1358;.9875,-2.0021,1.7411; Gaussian 16 9-May-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C10H16BF2N2O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4NNCHHHCHHHHC3HC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;s6;;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.1877,-1.1528,.8043;-2.3573,-1.5157,-1.0551;-3.0621,-.6398,-.2934;-2.5702,-1.9358,-2.0327;-4.0199,-.1582,-.465;.0491,-.9994,1.8438;-1.2131,-1.8233,-.3612;-2.3228,-.4243,.8473;-2.6475,.5497,1.8788;-3.6707,.9059,1.7124;-2.5645,.0927,2.8696;-1.9472,1.395,1.8144;-.1131,-2.612,-.9056;-.4984,-3.2062,-1.7423;.6786,-1.929,-1.248;.2849,-3.2711,-.1288;.6137,.146,1.2958;1.3091,1.1093,.3129;1.5812,1.888,1.0267;2.3969,.2263,-.1211;.1828,1.4071,-.5663;-.5016,2.4889,-.1114;3.4705,.3853,.6715;-.1934,.7786,-1.5295;2.3658,-.5896,-1.0143;4.5362,-.5202,.4594;5.3106,-.2602,1.19;4.2019,-1.5564,.6161;4.9349,-.4324,-.562;-1.6274,2.868,-.8749;-2.0505,3.7532,-.3853;-1.3432,3.1109,-1.9095;-2.3755,2.0605,-.9114;-.3671,-.747,3.1358;.9875,-2.0021,1.7411; chk=B_2COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 1 1 11 14 14 12 1 1 1 12 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 18.9984032 18.9984032 0 0 0 1 1 3 2 2 0 1 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "B_2COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 924 A 813 A 813 1241 924 73 72 1629.1437358006 35 35 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0305450792 0.000000 2.226351 0.000000 2.231865 1.357977 0.000000 3.251575 1.085177 2.224137 0.000000 3.258989 2.226025 1.085669 2.778344 0.000000 1.622982 3.802761 3.791659 4.771311 4.753376 0.000000 1.344815 1.372979 2.196315 2.155961 3.265092 2.671029 0.000000 1.349434 2.193479 1.376282 3.261948 2.161652 2.636264 2.156158 0.000000 2.486743 3.599685 2.511046 4.635054 2.806757 3.110024 3.564540 1.455363 0.000000 3.350822 3.904865 2.604366 4.828254 2.448467 4.181429 4.217553 2.081963 1.096191 0.000000 2.777136 4.246564 3.284653 5.305466 3.646995 3.012601 3.991940 2.101306 1.094233 1.795599 0.000000 2.843972 4.107779 3.134663 5.126629 3.450172 3.117501 3.953358 2.094316 1.099568 1.794480 1.786146 0.000000 2.491560 2.502086 3.600118 2.786534 4.634424 3.191648 1.458951 3.569544 4.916543 5.646774 5.251421 5.178628 0.000000 3.343100 2.604881 3.906151 2.447577 4.829320 4.246161 2.081001 4.215823 5.642444 6.237562 6.034979 5.993265 1.096076 0.000000 2.880560 3.069989 4.070193 3.342291 5.081806 3.289361 2.091981 3.957682 5.194591 5.976392 5.617827 5.227024 1.100306 1.805828 0.000000 2.743435 3.304647 4.260665 3.682358 5.322988 3.017868 2.096291 3.982112 5.218003 6.040199 5.331492 5.525408 1.093767 1.794744 1.791332 0.000000 2.274583 4.136984 4.081002 5.054743 4.966139 1.389587 3.156143 3.024833 3.337335 4.371138 3.546862 2.895976 3.603009 4.658773 3.283447 3.716761 0.000000 3.404839 4.712145 4.747061 5.461114 5.532580 2.894465 3.926350 3.978535 4.291826 5.176728 4.751302 3.597145 4.166068 5.110236 3.473506 4.520184 1.541995 0.000000 4.118607 5.606285 5.449122 6.419949 6.146866 3.369223 4.848510 4.540994 4.516513 5.386785 4.879125 3.648715 5.182164 6.159755 4.534106 5.443468 2.010695 1.090813 0.000000 3.950684 5.148702 5.529993 5.744684 6.437475 3.297755 4.158223 4.861811 5.435986 6.374917 5.794603 4.897245 3.869361 4.774211 2.977855 4.085600 2.279039 1.466784 2.178066 0.000000 3.210957 3.903071 3.846327 4.572194 4.485886 3.408498 3.525098 3.410428 3.837248 4.504828 4.591390 3.194491 4.044321 4.809360 3.440983 4.699755 2.289882 1.459496 2.173562 2.548501 0.000000 3.817199 4.513349 4.046960 5.248632 4.416996 4.036593 4.377570 3.566893 3.510864 3.984367 4.345496 2.644806 5.176959 5.923973 4.711940 5.813439 2.951807 2.315582 2.448417 3.677096 1.358505 0.000000 4.907370 6.368475 6.682547 7.013582 7.595513 3.872620 5.280204 5.852244 6.238066 7.235374 6.429423 5.628166 4.930905 5.871744 4.103035 4.915024 2.933976 2.307442 2.439933 1.343878 3.658528 4.562395 0.000000 3.188338 3.189192 3.430643 3.642823 4.080747 3.820925 3.028908 3.410405 4.206151 4.755825 5.044291 3.825895 3.448456 4.002082 2.858434 4.311685 3.005700 2.400311 3.303719 2.999776 1.210171 2.243033 4.292245 0.000000 4.031419 4.813201 5.475830 5.216686 6.423765 3.701915 3.841545 5.047438 5.899265 6.790521 6.313358 5.526490 3.201149 3.947197 2.166833 3.507818 2.991332 2.400940 3.304506 1.210180 2.992175 4.302843 2.238945 2.947366 0.000000 5.769095 7.127712 7.636428 7.662590 8.613436 4.720177 5.951979 6.870659 7.400290 8.423597 7.523582 6.894781 5.277800 6.116274 4.447512 5.097684 4.065669 3.618148 3.853965 2.338940 4.870157 5.895769 1.414500 5.292616 2.624336 0.000000 6.570711 8.087852 8.511590 8.677633 9.476658 5.353239 6.885423 7.642908 8.028773 9.071754 8.059926 7.470262 6.272180 7.142983 5.494007 6.005200 4.715658 4.319381 4.306913 3.231911 5.670872 6.559974 2.017841 6.226512 3.693186 1.096010 0.000000 5.408020 6.768867 7.377901 7.281625 8.409596 4.366147 5.509016 6.626274 7.276260 8.321235 7.319961 6.925160 4.695722 5.511515 4.003402 4.340243 4.029372 3.945461 4.347468 2.641886 5.131666 6.246377 2.075703 5.419884 2.639040 1.100027 1.799690 0.000000 6.314483 7.388687 8.004228 7.794245 8.959498 5.475453 6.306622 7.393333 8.025873 9.001153 8.263938 7.506649 5.509251 6.213542 4.563581 5.465192 4.739127 4.035955 4.376686 2.658895 5.095709 6.188129 2.082056 5.357461 2.613349 1.099967 1.800135 1.785731 0.000000 4.379511 4.447702 3.834258 5.030522 3.879407 5.015893 4.737483 3.780126 3.741443 3.836556 4.754144 3.082951 5.685520 6.238853 5.335604 6.473226 4.140539 3.623146 3.856462 4.872643 2.346601 1.412140 5.877410 2.617406 5.284004 7.158975 7.885831 7.468641 7.352232 0.000000 5.121387 5.320174 4.508968 5.945532 4.379957 5.653718 5.639069 4.364120 3.968043 3.890074 4.925215 3.226561 6.673891 7.258387 6.362415 7.406833 4.789146 4.331817 4.320006 5.682330 3.244185 2.018077 6.552920 3.688740 6.225737 7.896864 8.530838 8.263672 8.145365 1.096508 0.000000 5.056430 4.812820 4.431041 5.195146 4.465194 5.737589 5.172966 4.588826 4.755234 4.837079 5.782783 4.144453 5.939042 6.375490 5.470423 6.822826 4.784737 3.997473 4.320774 5.050521 2.652471 2.080431 6.104226 2.627916 5.315204 7.305030 8.077388 7.675336 7.333833 1.100053 1.798949 0.000000 3.831395 3.579102 2.853957 4.155189 2.797456 4.778375 4.091128 3.044706 3.184645 3.145625 4.266609 2.838377 5.191418 5.652597 5.035590 6.009672 4.179991 3.997498 4.409296 5.173502 2.662915 2.082048 6.283893 2.605181 5.432657 7.504049 8.299286 7.660167 7.731690 1.101396 1.802177 1.779086 0.000000 2.504838 4.702671 4.362772 5.742861 5.162811 1.380650 3.755444 3.027564 2.908831 3.958768 2.367339 2.971668 4.458269 5.464458 4.659246 4.177759 2.268290 3.771588 3.897139 4.381181 4.318410 4.586258 4.699164 4.911543 4.971698 5.590841 6.021633 5.280171 6.471854 5.544649 5.956869 6.425832 5.319382 0.000000 2.516043 4.386639 4.732224 5.186841 5.774067 1.377117 3.048693 3.774418 4.443304 5.491405 4.275265 4.489680 2.930661 3.973873 3.005924 2.366542 2.225387 3.438626 3.999412 3.227987 4.194566 5.081129 3.606794 4.452380 3.389340 4.053670 4.693355 3.434660 4.832267 6.115498 6.846487 6.700827 5.903384 2.314137 0.000000 C10H16BF2N2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4NNCHHHCHHHHC3HC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;s6;;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.1207,-1.217,.1128;-2.3032,-.9519,-1.7548;-3.053,-.4795,-.7259;-2.5072,-.9934,-2.8198;-4.0475,-.0443,-.7113;.1254,-1.3659,1.142;-1.1235,-1.4058,-1.2187;-2.3053,-.6471,.4174;-2.677,-.1548,1.7355;-3.7274,.1574,1.7077;-2.5372,-.9395,2.4853;-2.0429,.7053,1.9948;.0189,-1.8478,-2.0113;-.3408,-2.1162,-3.0113;.7497,-1.0273,-2.0698;.4827,-2.7155,-1.5335;.5906,-.0588,1.0635;1.1896,1.2517,.5144;1.4199,1.7276,1.4685;2.3294,.6804,-.2109;.0241,1.7669,-.1973;-.7278,2.5454,.6238;3.4064,.616,.5903;-.3269,1.5145,-1.3276;2.338,.2555,-1.344;4.5311,-.0603,.0624;5.301,-.0315,.8419;4.2782,-1.103,-.1802;4.8982,.4317,-.8504;-1.8961,3.0928,.0498;-2.372,3.6968,.8315;-1.6549,3.7242,-.8181;-2.583,2.3014,-.2893;-.2781,-1.6451,2.4325;1.1328,-2.1826,.6787; 0.4820335 0.3181841 0.2755569 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 918 918 918 918 918 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1025.29006795024 -1025.41709904460 -0.127031094360 -1025.80828073227 -0.391181687677 -1025.80967422280 -0.001393490526 -1025.80972419276 -0.000049969961 -1025.80973666497 -0.000012472214 -1025.80973712771 -0.000000462738 -1025.80973729941 -0.000000171695 -1025.80973734309 -0.000000043678 -1025.80973736358 -0.000000020500 -1025.80973737013 -0.000000006544 -1025.80973737152 -0.000000001393 -1025.80973737173 -0.000000000207 -1025.80973737176 -0.000000000028 -1025.80973737 14 0.7565 1.021141939593e+03 -5.666387769969e+03 1.990322902283e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571136642 LenY= 1570281942 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7565 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 C C C H H B N N C H H H C H H H H C H C C O O O O C H H H C H H H F F 13 13 13 1 1 11 14 14 13 1 1 1 13 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 19 19 0.03265 0.00110 0.00001 -0.00008 -0.00011 0.09180 0.00746 0.00318 -0.00053 0.00002 0.00038 0.00024 -0.00052 0.00001 0.00042 0.00040 0.02933 0.12289 -0.00714 -0.02113 -0.02171 -0.00168 -0.00140 0.00860 0.00682 -0.00093 -0.00001 0.00063 0.00054 -0.00093 -0.00001 0.00061 0.00060 0.02368 0.01825 36.70316 1.23967 0.01562 -0.36501 -0.49157 131.67377 2.41195 1.02636 -0.59021 0.07689 1.70271 1.08450 -0.58064 0.04521 1.86505 1.78598 131.09308 138.15293 -31.91787 -23.75258 -24.41161 1.01759 0.84638 -5.21382 -4.13170 -1.04948 -0.02321 2.83127 2.41453 -1.04864 -0.04860 2.74718 2.66785 99.64559 76.78207 13.09660 0.44234 0.00557 -0.13024 -0.17540 46.98447 0.86064 0.36623 -0.21060 0.02744 0.60757 0.38698 -0.20719 0.01613 0.66550 0.63728 46.77727 49.29640 -11.38909 -8.47551 -8.71067 0.36310 0.30201 -1.86042 -1.47429 -0.37448 -0.00828 1.01027 0.86157 -0.37418 -0.01734 0.98026 0.95196 35.55602 27.39775 12.24286 0.41351 0.00521 -0.12175 -0.16397 43.92164 0.80454 0.34236 -0.19687 0.02565 0.56796 0.36175 -0.19368 0.01508 0.62212 0.59574 43.72794 46.08286 -10.64666 -7.92301 -8.14284 0.33943 0.28232 -1.73914 -1.37819 -0.35007 -0.00774 0.94441 0.80540 -0.34979 -0.01621 0.91636 0.88990 33.23819 25.61174 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 -0.005228 -0.003451 -0.001177 -0.000468 0.002184 -0.054945 -0.029632 -0.019042 0.003736 0.002132 0.002853 0.003421 -0.001327 -0.001205 -0.001755 -0.001985 -0.036963 -0.140951 -0.025686 -0.001053 -0.000544 0.000976 -0.020763 -0.050915 -0.091896 0.002788 0.002535 0.002335 0.002791 0.001241 0.000839 0.000228 0.002330 -0.040822 -0.082755 -0.009798 0.005918 0.004082 -0.000722 -0.000955 0.159915 0.055498 0.048277 -0.002432 -0.001125 -0.002174 -0.001521 -0.000720 -0.000445 -0.001062 0.000854 0.087187 0.317560 0.004685 0.006546 0.010619 0.033536 0.048459 0.154661 0.166375 -0.000788 -0.001128 -0.000597 -0.001686 0.000904 0.000536 0.001024 -0.000626 0.198305 0.201146 0.015026 -0.002467 -0.002905 0.001190 -0.001229 -0.104970 -0.025866 -0.029235 -0.001304 -0.001007 -0.000678 -0.001900 0.002047 0.001651 0.002817 0.001131 -0.050224 -0.176609 0.021001 -0.005493 -0.010075 -0.034513 -0.027696 -0.103746 -0.074479 -0.001999 -0.001408 -0.001738 -0.001105 -0.002146 -0.001375 -0.001252 -0.001704 -0.157483 -0.118390 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 -0.036453 -0.000646 0.001651 0.000486 -0.000305 0.115832 0.030701 0.024186 -0.000520 -0.000505 0.000441 -0.002092 0.000490 0.000317 0.001021 -0.000214 0.057377 0.275247 0.018785 0.007298 0.013779 0.043375 0.027542 0.175771 0.093350 -0.000812 -0.000611 -0.001894 -0.000314 -0.001973 -0.001928 -0.002379 -0.001800 0.196167 0.134967 0.019962 0.002172 0.000487 0.001631 0.000478 0.006676 -0.008001 -0.002431 -0.001479 -0.001100 -0.002723 -0.003095 0.000483 0.000184 0.000099 -0.000264 -0.013282 -0.109914 0.010283 -0.011951 0.001416 -0.016730 -0.013720 -0.066994 -0.037781 -0.000228 0.000412 -0.000657 -0.001217 -0.000090 -0.000405 0.000765 0.000555 -0.007962 0.027730 -0.027062 -0.003036 -0.004012 0.000492 -0.000252 0.013875 -0.030895 -0.013479 0.000263 0.000201 -0.000429 0.000765 0.002399 0.001568 0.002791 0.002953 -0.033599 -0.234532 0.019806 -0.006605 -0.014672 -0.025857 -0.037992 -0.119717 -0.111885 -0.000331 -0.000163 0.000246 0.000125 -0.000184 0.000288 -0.000802 -0.000174 -0.017937 0.061154 0.6339 0.7619 0.133 -0.5552 0.3286 0.764 0.5384 -0.5582 0.6313 -0.0449 -0.0111 0.056 -6.019 -1.492 7.511 -2.148 -0.532 2.68 -2.008 -0.498 2.505 1 C 13 0.7177 -0.1421 -0.6817 0.685 0.3199 0.6545 -0.1251 0.9367 -0.3269 -0.0054 -0.0017 0.0071 -0.723 -0.225 0.948 -0.258 -0.08 0.338 -0.241 -0.075 0.316 2 C 13 -0.2884 0.4276 0.8567 0.9409 -0.0395 0.3365 0.1777 0.9031 -0.3909 -0.0051 -0.0011 0.0061 -0.68 -0.144 0.824 -0.243 -0.051 0.294 -0.227 -0.048 0.275 3 C 13 0.8507 -0.23 -0.4727 0.0886 0.9491 -0.3024 0.5182 0.2153 0.8277 -0.0015 -8.0E-4 0.0023 -0.803 -0.445 1.248 -0.287 -0.159 0.445 -0.268 -0.148 0.416 4 H 1 -0.0805 0.4483 0.8902 0.1557 0.8878 -0.433 0.9845 -0.1038 0.1413 -0.0014 -9.0E-4 0.0023 -0.747 -0.472 1.219 -0.266 -0.169 0.435 -0.249 -0.158 0.407 5 H 1 -0.5976 0.2199 0.7711 0.6951 -0.3372 0.6349 0.3996 0.9154 0.0486 -0.1062 -0.105 0.2112 -18.181 -17.983 36.163 -6.487 -6.417 12.904 -6.064 -5.998 12.063 6 B 11 0.8474 -0.3884 -0.3619 0.4456 0.1499 0.8826 0.2885 0.9092 -0.3001 -0.0403 -0.0352 0.0754 -1.554 -1.356 2.909 -0.554 -0.484 1.038 -0.518 -0.452 0.97 7 N 14 -0.2699 0.2381 0.933 0.915 -0.2382 0.3255 0.2998 0.9416 -0.1535 -0.032 -0.0262 0.0582 -1.233 -1.011 2.244 -0.44 -0.361 0.801 -0.411 -0.337 0.748 8 N 14 0.0437 0.9857 -0.1626 0.2732 0.1448 0.951 0.961 -0.086 -0.2629 -0.0025 -0.0017 0.0042 -0.335 -0.227 0.562 -0.12 -0.081 0.2 -0.112 -0.076 0.187 9 C 13 0.2598 -0.2389 0.9357 0.2078 0.9601 0.1874 0.9431 -0.1457 -0.299 -0.0014 -0.0012 0.0026 -0.728 -0.637 1.365 -0.26 -0.227 0.487 -0.243 -0.213 0.455 10 H 1 0.2408 0.7735 0.5863 0.4221 -0.6274 0.6544 0.874 0.0899 -0.4776 -0.0024 -0.002 0.0044 -1.26 -1.08 2.34 -0.45 -0.385 0.835 -0.42 -0.36 0.781 11 H 1 0.4479 0.1435 0.8825 0.2085 0.9431 -0.2592 0.8694 -0.3001 -0.3925 -0.0033 -0.0022 0.0055 -1.786 -1.17 2.956 -0.637 -0.418 1.055 -0.596 -0.39 0.986 12 H 1 -0.238 0.8548 -0.4611 0.9617 0.1411 -0.2348 0.1356 0.4994 0.8557 -0.0021 -0.0014 0.0035 -0.288 -0.184 0.473 -0.103 -0.066 0.169 -0.096 -0.061 0.158 13 C 13 -0.6564 0.6882 -0.3089 0.7497 0.5497 -0.3684 0.0838 0.4734 0.8768 -0.0015 -0.0011 0.0025 -0.774 -0.567 1.342 -0.276 -0.202 0.479 -0.258 -0.189 0.448 14 H 1 -0.5523 0.7573 -0.3485 0.8284 0.4517 -0.3313 0.0935 0.4717 0.8768 -0.0031 -0.0012 0.0043 -1.649 -0.66 2.31 -0.588 -0.236 0.824 -0.55 -0.22 0.77 15 H 1 0.891 -0.2915 0.3481 0.4504 0.6635 -0.5974 -0.0568 0.6891 0.7225 -0.002 -0.002 0.004 -1.077 -1.041 2.117 -0.384 -0.371 0.756 -0.359 -0.347 0.706 16 H 1 0.9343 -0.3467 0.0826 -0.0022 0.2263 0.9741 0.3564 0.9103 -0.2107 -0.0594 -0.058 0.1174 -31.708 -30.946 62.654 -11.314 -11.042 22.357 -10.577 -10.322 20.899 17 H 1 0.2192 0.2713 0.9372 0.8903 -0.4485 -0.0784 0.399 0.8516 -0.3399 -0.2702 -0.2699 0.5401 -36.26 -36.219 72.479 -12.938 -12.924 25.862 -12.095 -12.081 24.176 18 C 13 0.9055 -0.424 -0.0164 0.3137 0.6951 -0.6469 0.2857 0.5806 0.7624 -0.0347 -0.0053 0.0399 -18.497 -2.811 21.308 -6.6 -1.003 7.603 -6.17 -0.938 7.108 19 H 1 0.6319 0.023 0.7747 -0.5256 0.7472 0.4066 0.5695 0.6642 -0.4843 -0.0154 -0.0022 0.0176 -2.072 -0.293 2.364 -0.739 -0.105 0.844 -0.691 -0.098 0.789 20 C 13 -0.4032 0.5231 0.7508 0.7993 -0.1982 0.5673 0.4456 0.8289 -0.3383 -0.0211 -0.003 0.024 -2.826 -0.397 3.222 -1.008 -0.141 1.15 -0.943 -0.132 1.075 21 C 13 0.1037 0.2637 0.959 0.8319 -0.5514 0.0617 0.5451 0.7914 -0.2766 -0.0434 -0.029 0.0724 3.143 2.099 -5.242 1.121 0.749 -1.871 1.048 0.7 -1.749 22 O 17 0.1494 0.3383 0.9291 0.9396 -0.3412 -0.0268 0.3079 0.877 -0.3688 -0.0437 -0.0304 0.0741 3.165 2.198 -5.362 1.129 0.784 -1.913 1.056 0.733 -1.789 23 O 17 0.6729 -0.5692 -0.4725 0.5708 -0.0067 0.8211 0.4705 0.8222 -0.3204 -0.1525 -0.1493 0.3019 11.038 10.806 -21.844 3.939 3.856 -7.795 3.682 3.605 -7.286 24 O 17 0.9315 -0.1781 0.3172 -0.22 0.4186 0.8811 0.2897 0.8905 -0.3507 -0.1226 -0.1182 0.2408 8.872 8.553 -17.425 3.166 3.052 -6.218 2.959 2.853 -5.812 25 O 17 0.0926 0.2923 0.9518 0.1893 0.9333 -0.305 0.9775 -0.2085 -0.0311 -0.0021 -8.0E-4 0.003 -0.285 -0.113 0.398 -0.102 -0.04 0.142 -0.095 -0.038 0.133 26 C 13 -0.0423 0.3522 0.935 0.1885 0.9218 -0.3387 0.9812 -0.162 0.1054 -0.0015 -0.0012 0.0027 -0.794 -0.637 1.43 -0.283 -0.227 0.51 -0.265 -0.212 0.477 27 H 1 0.2096 0.1264 0.9696 0.4042 0.8917 -0.2036 0.8903 -0.4346 -0.1358 -0.0018 -0.0015 0.0034 -0.986 -0.807 1.793 -0.352 -0.288 0.64 -0.329 -0.269 0.598 28 H 1 0.0308 0.9895 -0.1415 0.2823 0.1272 0.9509 0.9588 -0.0692 -0.2754 -0.0017 -0.0014 0.0032 -0.914 -0.773 1.688 -0.326 -0.276 0.602 -0.305 -0.258 0.563 29 H 1 0.0954 0.1199 0.9882 0.6701 0.7264 -0.1528 0.7361 -0.6767 0.0111 -0.0022 -9.0E-4 0.0031 -0.292 -0.118 0.41 -0.104 -0.042 0.146 -0.097 -0.039 0.137 30 C 13 0.28 0.1335 0.9507 0.6231 0.7281 -0.2857 0.7303 -0.6724 -0.1207 -0.0015 -0.0012 0.0027 -0.776 -0.655 1.43 -0.277 -0.234 0.51 -0.259 -0.218 0.477 31 H 1 0.7761 0.592 -0.2172 0.0211 0.3199 0.9472 -0.6302 0.7397 -0.2358 -0.0018 -0.0015 0.0033 -0.961 -0.804 1.764 -0.343 -0.287 0.63 -0.32 -0.268 0.588 32 H 1 -0.2057 -0.1738 0.9631 0.3872 0.8894 0.2432 0.8988 -0.4229 0.1156 -0.0018 -0.0015 0.0032 -0.956 -0.778 1.733 -0.341 -0.277 0.618 -0.319 -0.259 0.578 33 H 1 -0.1815 0.1486 0.9721 0.8531 -0.4679 0.2308 0.4891 0.8712 -0.0418 -0.1587 -0.1506 0.3093 -79.722 -75.612 155.334 -28.447 -26.98 55.427 -26.592 -25.221 51.814 34 F 19 PT7212.200S Fri May 9 14:13:21 2025 -24.76203 -24.76117 -19.29173 -19.28032 -19.22375 -19.21531 -14.53278 -14.52793 -10.40510 -10.39893 -10.36567 -10.35055 -10.34849 -10.34592 -10.33997 -10.32325 -10.32308 -10.30337 -6.89900 -1.27347 -1.24636 -1.20701 -1.19787 -1.17839 -1.11302 -1.10213 -1.06169 -0.90788 -0.88659 -0.86861 -0.82875 -0.80865 -0.78387 -0.74066 -0.71237 -0.67944 -0.66112 -0.64261 -0.62713 -0.61242 -0.59861 -0.58458 -0.58071 -0.57821 -0.56898 -0.55909 -0.55670 -0.55416 -0.55267 -0.55049 -0.54932 -0.54493 -0.53608 -0.50911 -0.50464 -0.49760 -0.49655 -0.49298 -0.48280 -0.47536 -0.46364 -0.45378 -0.44991 -0.44391 -0.43025 -0.40341 -0.39341 -0.38939 -0.37642 -0.36437 -0.34982 -0.34398 -0.24307 0.04509 0.06875 0.08246 0.09847 0.11947 0.12660 0.14131 0.14343 0.14747 0.15266 0.15583 0.16093 0.16806 0.17444 0.17856 0.18073 0.18690 0.19317 0.19687 0.20284 0.20706 0.20940 0.21649 0.21854 0.23352 0.23498 0.24958 0.25172 0.26513 0.26918 0.27213 0.28197 0.28912 0.29305 0.29550 0.30637 0.31158 0.31339 0.32446 0.32585 0.33156 0.33713 0.34463 0.34721 0.35356 0.35886 0.36468 0.37662 0.38639 0.39196 0.39630 0.40106 0.40549 0.41332 0.41401 0.41750 0.42917 0.43477 0.43921 0.44222 0.44985 0.45187 0.45502 0.46350 0.46782 0.47029 0.47673 0.48009 0.49313 0.49338 0.49678 0.50311 0.50878 0.51406 0.52216 0.52490 0.52804 0.53247 0.53659 0.53772 0.54163 0.54882 0.56447 0.56694 0.57088 0.57971 0.58331 0.59097 0.59846 0.60639 0.60863 0.61314 0.62243 0.63402 0.63634 0.63760 0.64291 0.65245 0.65741 0.67256 0.68064 0.68213 0.69077 0.70409 0.70901 0.71151 0.72281 0.72604 0.73187 0.73511 0.73857 0.75533 0.76648 0.77178 0.77314 0.78002 0.78299 0.79208 0.79853 0.80793 0.81896 0.82427 0.83900 0.84725 0.85420 0.86778 0.87073 0.87691 0.88087 0.88957 0.89958 0.90691 0.90787 0.91571 0.91932 0.93022 0.93631 0.93886 0.95138 0.95691 0.96143 0.97141 0.98262 0.98543 0.99316 0.99758 1.00179 1.01172 1.01819 1.02067 1.02891 1.03498 1.03822 1.04814 1.05112 1.06551 1.07064 1.07327 1.08132 1.09641 1.09910 1.10258 1.10892 1.11345 1.12004 1.13108 1.13688 1.13908 1.14450 1.15070 1.15864 1.16429 1.17577 1.17975 1.18747 1.19260 1.20135 1.20350 1.21662 1.22008 1.23120 1.23453 1.23789 1.24611 1.25889 1.26346 1.27115 1.28264 1.29825 1.30157 1.30974 1.31999 1.34238 1.34620 1.35050 1.35881 1.36048 1.36762 1.38735 1.39167 1.40268 1.40600 1.41818 1.41927 1.43004 1.44191 1.44598 1.44762 1.45406 1.46137 1.47736 1.48294 1.48690 1.50285 1.51178 1.51568 1.51996 1.52297 1.52992 1.53787 1.54245 1.54789 1.55668 1.56265 1.56918 1.57156 1.58574 1.58829 1.59742 1.62269 1.62329 1.63342 1.63619 1.64469 1.65288 1.66111 1.66847 1.67629 1.68008 1.69114 1.69440 1.70304 1.71357 1.73665 1.74450 1.75631 1.76322 1.77991 1.78487 1.79167 1.80298 1.82136 1.83252 1.83466 1.84563 1.86535 1.88009 1.89384 1.89637 1.90431 1.91715 1.92724 1.93564 1.94421 1.95639 1.96559 1.97186 1.97966 2.00569 2.01071 2.02362 2.03970 2.05641 2.06805 2.07967 2.08885 2.09544 2.10415 2.12380 2.13931 2.14062 2.15159 2.16081 2.16365 2.17007 2.19069 2.20390 2.21119 2.21578 2.22944 2.23744 2.25096 2.25746 2.26800 2.28317 2.30265 2.31109 2.32391 2.32646 2.33668 2.35698 2.37461 2.39966 2.41212 2.42540 2.42882 2.44143 2.45355 2.47412 2.48881 2.49166 2.50221 2.51876 2.52476 2.53174 2.56116 2.57008 2.58428 2.58824 2.59841 2.61195 2.62126 2.64033 2.64487 2.64975 2.65669 2.66408 2.66813 2.68005 2.68936 2.69756 2.70283 2.70735 2.72044 2.73921 2.75416 2.76874 2.77273 2.78620 2.80528 2.81181 2.82462 2.83324 2.84130 2.84765 2.86210 2.86478 2.86878 2.87649 2.88130 2.89414 2.89724 2.89935 2.90724 2.92197 2.92535 2.93265 2.93535 2.94813 2.95199 2.95932 2.96672 2.97365 2.98118 2.98869 2.99214 2.99776 3.00190 3.01431 3.01994 3.02709 3.03176 3.03768 3.04415 3.05149 3.05656 3.06486 3.07031 3.07852 3.08128 3.09083 3.09738 3.11061 3.11338 3.12261 3.12744 3.13760 3.14563 3.15608 3.17457 3.17885 3.18702 3.19289 3.20934 3.21301 3.22913 3.23090 3.23755 3.24552 3.25491 3.25765 3.26663 3.26926 3.27467 3.28480 3.29295 3.29544 3.30674 3.30940 3.31859 3.32479 3.33707 3.34845 3.35557 3.36052 3.37043 3.38024 3.38574 3.39233 3.40155 3.40780 3.40962 3.41826 3.42653 3.43892 3.44412 3.45058 3.45653 3.46515 3.47336 3.47458 3.49977 3.50201 3.50507 3.51275 3.52874 3.53322 3.53990 3.54689 3.54900 3.55519 3.55980 3.56864 3.57366 3.58649 3.59250 3.59713 3.60712 3.61025 3.62254 3.63628 3.64580 3.65094 3.65322 3.65437 3.66241 3.67306 3.69368 3.70238 3.71362 3.71505 3.73538 3.74379 3.75453 3.76242 3.76912 3.77590 3.77889 3.78134 3.79074 3.79434 3.80629 3.81078 3.81795 3.84473 3.86025 3.86797 3.87886 3.88728 3.89153 3.89722 3.90633 3.91927 3.92024 3.92825 3.93411 3.94790 3.95718 3.96390 3.96969 3.97692 3.99217 3.99863 4.00450 4.00667 4.02019 4.02735 4.03386 4.05033 4.06031 4.06399 4.07532 4.07611 4.08372 4.09743 4.10528 4.11050 4.11797 4.13229 4.14074 4.15267 4.16598 4.16963 4.18172 4.18456 4.19275 4.20369 4.21339 4.21892 4.22317 4.22839 4.24177 4.25863 4.27642 4.28576 4.28834 4.29177 4.30118 4.30822 4.31656 4.32005 4.33173 4.34464 4.34660 4.35938 4.37506 4.38365 4.40514 4.41914 4.43329 4.44320 4.45284 4.47392 4.48899 4.49795 4.50888 4.54251 4.54341 4.55651 4.56918 4.58133 4.60410 4.61072 4.61887 4.62166 4.62986 4.63781 4.64462 4.65234 4.66293 4.66949 4.69778 4.72647 4.73470 4.75092 4.77647 4.78811 4.79374 4.82010 4.86761 4.87607 4.89588 4.90454 4.92306 4.94141 4.94963 4.95851 4.96747 4.97951 5.00653 5.02425 5.03088 5.03564 5.04710 5.05287 5.07681 5.08487 5.09351 5.10939 5.11253 5.12030 5.12873 5.15902 5.17108 5.17559 5.18426 5.19142 5.19918 5.22147 5.22530 5.23782 5.24904 5.26737 5.27907 5.28381 5.29459 5.29763 5.30178 5.31666 5.33018 5.33741 5.35280 5.35539 5.36056 5.37154 5.37673 5.38008 5.40371 5.40956 5.42217 5.42719 5.44281 5.46770 5.47748 5.48534 5.50227 5.50870 5.51425 5.51768 5.53915 5.54764 5.56049 5.58176 5.59120 5.61145 5.62131 5.63504 5.63863 5.64872 5.66321 5.67032 5.67575 5.68981 5.70002 5.70503 5.72081 5.72711 5.73639 5.77316 5.78400 5.78957 5.80784 5.90664 5.92661 5.94175 5.96122 6.03073 6.03865 6.07997 6.09178 6.09675 6.14594 6.18051 6.21438 6.24526 6.26245 6.28942 6.30374 6.34021 6.35826 6.39089 6.49851 6.54469 6.56364 6.56597 6.60078 6.65869 6.68768 6.73209 6.82691 6.83520 6.85577 6.86581 6.97126 6.98100 6.99877 7.00247 7.01253 7.01763 7.01881 7.06287 7.07059 7.07537 7.08908 7.12194 7.12951 7.17411 7.19121 7.20399 7.21463 7.27961 7.30642 7.30994 7.31582 7.40897 7.44917 7.46313 7.47366 7.53232 7.58169 7.60134 8.51623 8.55394 8.57409 8.67305 8.94933 8.96846 9.02947 9.04139 9.05169 9.06017 15.89731 23.01448 23.16573 23.39134 23.47844 23.56669 23.69207 23.69706 23.73843 23.74571 23.82329 33.16206 33.27687 44.14287 44.17131 44.41412 44.50815 57.32675 57.40352 -24.76074 -24.76011 -19.29134 -19.27992 -19.22205 -19.21396 -14.53234 -14.52734 -10.40528 -10.39919 -10.36539 -10.35049 -10.34842 -10.34594 -10.33999 -10.32328 -10.32311 -10.29691 -6.89570 -1.27044 -1.24349 -1.20546 -1.19662 -1.17758 -1.11017 -1.09966 -1.06058 -0.90726 -0.87534 -0.86785 -0.82772 -0.80845 -0.77876 -0.74022 -0.70934 -0.67687 -0.65842 -0.64112 -0.62003 -0.61026 -0.59665 -0.58052 -0.57948 -0.57196 -0.56572 -0.55756 -0.55542 -0.55243 -0.55100 -0.54811 -0.54687 -0.54058 -0.52798 -0.50865 -0.50266 -0.49612 -0.49176 -0.48665 -0.48146 -0.46867 -0.45903 -0.45234 -0.44445 -0.44252 -0.42925 -0.39067 -0.38329 -0.37784 -0.37089 -0.36115 -0.34432 -0.34096 -0.02077 0.05362 0.07015 0.09416 0.09972 0.11975 0.12748 0.14175 0.14402 0.15005 0.15458 0.16031 0.16651 0.17205 0.17553 0.18058 0.18183 0.18753 0.19334 0.19716 0.20291 0.20850 0.21154 0.21723 0.22001 0.23428 0.23623 0.24990 0.25279 0.26559 0.26964 0.27339 0.28299 0.28953 0.29448 0.29579 0.30798 0.31216 0.31393 0.32633 0.32692 0.33271 0.33755 0.34619 0.35037 0.35441 0.35960 0.36787 0.38039 0.38790 0.39278 0.39675 0.40261 0.40612 0.41456 0.41718 0.42699 0.43051 0.43537 0.44013 0.44385 0.45080 0.45297 0.45906 0.46590 0.46968 0.47100 0.47790 0.48302 0.49418 0.49571 0.49779 0.50704 0.51151 0.51545 0.52495 0.52539 0.52905 0.53312 0.53779 0.53912 0.54251 0.55009 0.56543 0.56778 0.57385 0.58171 0.58439 0.59192 0.59977 0.60724 0.60983 0.61434 0.62357 0.63511 0.63759 0.63909 0.64386 0.65346 0.65941 0.67364 0.68141 0.68337 0.69173 0.70615 0.71013 0.71372 0.72374 0.72652 0.73319 0.73613 0.74002 0.75618 0.76729 0.77243 0.77446 0.78321 0.78400 0.79300 0.80131 0.80912 0.81995 0.82571 0.84003 0.84781 0.85513 0.86856 0.87147 0.87806 0.88160 0.89095 0.90041 0.90781 0.90879 0.91848 0.92035 0.93142 0.93720 0.94028 0.95196 0.95743 0.96350 0.97233 0.98370 0.98650 0.99415 0.99836 1.00250 1.01395 1.01919 1.02142 1.02966 1.03650 1.03930 1.04856 1.05235 1.06640 1.07126 1.07453 1.08211 1.09758 1.10039 1.10371 1.10994 1.11489 1.12043 1.13184 1.13870 1.14013 1.14587 1.15211 1.15975 1.16609 1.17676 1.18084 1.18871 1.19339 1.20188 1.20489 1.21763 1.22180 1.23260 1.23547 1.23890 1.24728 1.26019 1.26521 1.27264 1.28447 1.29925 1.30324 1.31074 1.32153 1.34404 1.34788 1.35164 1.35966 1.36160 1.36885 1.38886 1.39365 1.40576 1.40648 1.41975 1.42184 1.43175 1.44398 1.44745 1.44886 1.45564 1.46257 1.47863 1.48423 1.49008 1.50353 1.51265 1.51704 1.52067 1.52404 1.53110 1.53898 1.54470 1.54911 1.55923 1.56331 1.57191 1.57288 1.58873 1.59223 1.59888 1.62343 1.62581 1.63444 1.63791 1.64704 1.65376 1.66220 1.66959 1.67754 1.68292 1.69293 1.69565 1.70386 1.71483 1.73760 1.74591 1.75783 1.76458 1.78147 1.78613 1.79359 1.80474 1.82359 1.83397 1.83786 1.84724 1.86808 1.88225 1.89548 1.89776 1.90763 1.92129 1.92881 1.93782 1.94612 1.95873 1.96808 1.97338 1.98136 2.00911 2.01536 2.02592 2.04255 2.05886 2.07262 2.08195 2.09223 2.09848 2.10832 2.12813 2.14202 2.14727 2.15398 2.16439 2.17134 2.17412 2.19234 2.20618 2.21531 2.21816 2.23142 2.23964 2.25374 2.25940 2.27098 2.28665 2.30536 2.31301 2.32673 2.32974 2.33867 2.35912 2.37676 2.40416 2.41377 2.42830 2.43108 2.44288 2.45589 2.47648 2.49080 2.49500 2.50544 2.52156 2.52952 2.53439 2.56496 2.57420 2.58693 2.59101 2.60394 2.61580 2.62215 2.64143 2.64683 2.65196 2.65744 2.66662 2.66945 2.68146 2.69090 2.69945 2.70457 2.70937 2.72244 2.74312 2.75548 2.77001 2.77759 2.78798 2.80623 2.81322 2.82642 2.83457 2.84278 2.84909 2.86428 2.86604 2.87012 2.87799 2.88210 2.89541 2.89831 2.90047 2.90890 2.92420 2.92794 2.93542 2.93770 2.95034 2.95425 2.96196 2.96953 2.97776 2.98212 2.98967 2.99349 2.99944 3.00283 3.01541 3.02143 3.02851 3.03270 3.03967 3.04538 3.05357 3.05828 3.06584 3.07143 3.08047 3.08377 3.09218 3.09903 3.11222 3.11523 3.12423 3.12900 3.14004 3.14729 3.15744 3.17547 3.18139 3.18795 3.19505 3.21091 3.21518 3.23042 3.23225 3.23881 3.24744 3.25664 3.26126 3.26768 3.27071 3.27659 3.28656 3.29406 3.29713 3.30777 3.31084 3.32021 3.32628 3.33880 3.35074 3.35831 3.36197 3.37161 3.38331 3.38714 3.39446 3.40392 3.40957 3.41201 3.42089 3.42727 3.44269 3.44653 3.45277 3.45931 3.46795 3.47608 3.47728 3.50190 3.50311 3.50725 3.51397 3.53008 3.53576 3.54092 3.54872 3.55017 3.55726 3.56220 3.56961 3.57533 3.58794 3.59459 3.59865 3.60908 3.61135 3.62430 3.63844 3.64901 3.65216 3.65451 3.65819 3.66453 3.67410 3.69576 3.70382 3.71481 3.72247 3.73664 3.74458 3.75630 3.76278 3.77039 3.77743 3.78020 3.78331 3.79273 3.79534 3.80763 3.81229 3.82013 3.84727 3.86166 3.87043 3.88016 3.88886 3.89286 3.90026 3.90713 3.92080 3.92164 3.93005 3.93548 3.94957 3.95904 3.96607 3.97287 3.97742 3.99353 4.00064 4.00605 4.00830 4.02260 4.02911 4.03443 4.05137 4.06183 4.06780 4.07619 4.07687 4.08483 4.09816 4.10621 4.11178 4.11880 4.13379 4.14351 4.15344 4.16653 4.17032 4.18331 4.18533 4.19337 4.20470 4.21496 4.21976 4.22385 4.22984 4.24323 4.26083 4.27787 4.28694 4.28997 4.29334 4.30183 4.30920 4.31858 4.32090 4.33422 4.34610 4.34920 4.36118 4.37586 4.38563 4.40580 4.42013 4.43526 4.44483 4.45383 4.47694 4.49178 4.49953 4.51276 4.54427 4.54565 4.55756 4.57233 4.58326 4.60514 4.61153 4.62020 4.62334 4.63062 4.63889 4.64633 4.65289 4.66721 4.67403 4.70141 4.72861 4.73958 4.75328 4.77715 4.78949 4.79451 4.82122 4.87162 4.87671 4.89749 4.90741 4.92399 4.94215 4.95004 4.95942 4.96830 4.98021 5.00805 5.02490 5.03415 5.03661 5.04841 5.05390 5.07811 5.08559 5.09480 5.11261 5.11598 5.12290 5.13045 5.16011 5.17347 5.17716 5.18493 5.19299 5.20145 5.22234 5.22887 5.24045 5.25013 5.26822 5.28010 5.28476 5.29679 5.29917 5.30407 5.31795 5.33200 5.33864 5.35434 5.35672 5.36178 5.37265 5.37750 5.38101 5.40422 5.41023 5.42262 5.42835 5.44334 5.46887 5.47873 5.48685 5.50500 5.51050 5.51524 5.51873 5.54463 5.54896 5.56122 5.58253 5.59182 5.61289 5.62211 5.63571 5.64034 5.65023 5.66406 5.67397 5.67903 5.69136 5.70212 5.70637 5.72239 5.72804 5.73820 5.77412 5.78595 5.79270 5.81018 5.90704 5.92758 5.94291 5.96314 6.03116 6.03929 6.08107 6.09261 6.09718 6.14756 6.18202 6.21489 6.24578 6.26301 6.29036 6.30476 6.34378 6.36177 6.39246 6.50033 6.54993 6.56532 6.56731 6.60457 6.65930 6.69214 6.73725 6.82843 6.83689 6.85752 6.86754 6.97456 6.98459 7.00089 7.00454 7.01465 7.01929 7.02099 7.06494 7.07210 7.07730 7.09128 7.12347 7.13117 7.17541 7.19319 7.20542 7.21637 7.28128 7.30844 7.31201 7.31772 7.41086 7.45075 7.46409 7.47547 7.53303 7.58228 7.60201 8.51971 8.55772 8.57774 8.67634 8.95352 8.97204 9.03185 9.04313 9.05329 9.06198 15.90398 23.01465 23.17441 23.39128 23.47877 23.56707 23.69213 23.69704 23.73841 23.74579 23.82328 33.16263 33.27745 44.14409 44.17282 44.41453 44.50859 57.32776 57.40443 2-A. -5.6111 0.6025 -1.1038 5.7502 -87.9497 -110.8136 -112.9941 -1.8297 1.5669 11.0079 15.9694 -6.8945 -9.0750 -1.8297 1.5669 11.0079 6.8083 16.6585 -10.8319 -6.4188 5.1095 12.0849 -20.3923 -10.7099 -12.9381 -2.0366 -2660.0449 -1574.3838 -1029.3463 -73.4735 -0.1982 -58.6948 -8.7432 27.6699 45.2400 -787.9875 -667.8308 -453.9216 -10.7453 -15.2628 7.7405 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2025-05-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1025.8097374 S2=0.75649 S2-1=0. S2A=0.75003 RMSD=6.603e-09 Dipole=-2.1851081,0.2210345,-0.5427168 Quadrupole=11.5815119,0.5054246,-12.0869364,-1.7925672,2.5369569,5.1651267 PG=C01 [X(C10H16B1F2N2O4)] 0 -1.1877425603 -1.1528035709 0.8042558377 0 -2.3572704555 -1.5156789239 -1.0550895743 0 -3.0621090641 -0.6398264658 -0.2933895977 0 -2.5702112584 -1.9358010236 -2.0327203341 0 -4.0198554785 -0.158201595 -0.4649611111 0 0.0491169172 -0.9993603542 1.8438252985 0 -1.21313965 -1.8232579258 -0.3612369539 0 -2.3228424781 -0.424334076 0.847311614 0 -2.6474621594 0.5496668316 1.8788275527 0 -3.6707142854 0.9058766389 1.7123833801 0 -2.5644671151 0.0927392135 2.8696222223 0 -1.9471832473 1.3949523361 1.8143879164 0 -0.1131401231 -2.6120265926 -0.9056470053 0 -0.4984108526 -3.2061975717 -1.7422538038 0 0.6786465229 -1.9289875938 -1.2480000432 0 0.2849284173 -3.2710824756 -0.1287866744 0 0.6136728971 0.1460357317 1.2958324534 0 1.3090974484 1.1093359211 0.3128854595 0 1.5812206554 1.8879661516 1.0267180252 0 2.3969185724 0.2262827801 -0.1210702941 0 0.1828313068 1.4071496721 -0.5662966448 0 -0.5016379436 2.4888730603 -0.1114195264 0 3.4704558967 0.3853307124 0.6715391717 0 -0.1934183371 0.7785722753 -1.5295409679 0 2.3658201506 -0.5895785878 -1.014344815 0 4.5361854704 -0.52021696 0.4593726632 0 5.3106118521 -0.2601651026 1.1900405355 0 4.2019122481 -1.5564327551 0.616143582 0 4.9349202893 -0.4323833946 -0.5620106546 0 -1.6274449353 2.8680348616 -0.8749210581 0 -2.0505137861 3.7532392589 -0.38527149 0 -1.3431998442 3.1108617842 -1.9095010358 0 -2.3755189693 2.0604917252 -0.9114092083 0 -0.3671484356 -0.7470364416 3.13581977 0 0.9874579544 -2.0020672342 1.7411258005