Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 57 58 309 (5D, 7F) def2SVP 93 93 C1[X(C10H17B2N4)] C1[X(C10H17B2N4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 197.75579999999994 0 2 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:.6457,-1.7608,.7383;.1966,.4286,-.5407;-.2794,-.6034,.4552;-2.1189,-2.3632,.46;-2.4579,-.4843,-.876;-3.3648,-2.8684,.1366;-1.4124,-2.8736,1.1165;-3.7144,-.946,-1.2582;-2.0124,.4323,-1.2576;-4.178,-2.1481,-.7434;-3.6872,-3.8189,.5619;-4.3136,-.352,-1.9485;-5.1621,-2.5289,-1.0241;-1.682,-1.1968,-.0461;-.5205,-.0334,1.5204;-2.2129,2.8609,.694;-1.177,2.9251,1.6965;-.8107,3.9597,1.7899;-1.5795,2.6134,2.6698;-.3202,2.2721,1.4498;-3.1866,1.8943,.7799;-3.4056,1.5064,1.7773;-4.0124,1.9754,.067;-1.8441,3.3625,-.6084;-2.7343,3.4242,-1.2514;-1.4184,4.3738,-.5178;-1.093,2.7097,-1.0938;1.8825,-1.612,.5054;2.6056,-2.411,.743;1.4444,.53,-.7416;1.8479,1.3035,-1.4173;2.4331,-.3861,-.1218;3.5899,-.1532,-.1274; /usr/local/CompChem/Gaussian/g16/g16 Output=10_p_TMA.log chk=10_p_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=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=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=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 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 14 12 1 1 1 12 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 2 0 1 1 1 0 1 1 0 1 1 1 0 1 0 1 3 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 (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 2 2 3 3 4 4 4 5 5 5 6 6 8 8 9 10 15 16 16 16 17 17 17 21 21 24 24 24 28 28 30 30 32 3 28 3 30 14 15 6 7 14 8 9 14 10 11 10 12 27 13 20 17 21 24 18 19 20 22 23 25 26 27 29 32 31 32 33 1.5084 1.2674 1.5111 1.268 1.6033 1.2319 1.3828 1.0911 1.3444 1.3921 1.0881 1.3411 1.3982 1.09 1.3874 1.0901 2.4615 1.0919 2.3153 1.443 1.3747 1.4436 1.1015 1.0984 1.1051 1.0923 1.094 1.0998 1.101 1.1072 1.1035 1.4831 1.1035 1.4835 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 5 6 6 8 3 3 4 3 17 17 21 16 16 16 18 18 19 15 16 16 22 16 16 16 25 25 26 9 1 1 29 2 2 31 28 28 30 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 10 10 10 14 14 14 15 16 16 16 17 17 17 17 17 17 20 21 21 21 24 24 24 24 24 24 27 28 28 28 30 30 30 32 32 32 28 30 2 14 15 14 15 15 7 14 14 9 14 14 10 11 11 10 12 12 27 8 13 13 4 5 5 20 21 24 24 18 19 20 19 20 20 17 22 23 23 25 26 27 26 27 27 24 29 32 32 31 32 32 30 33 33 118.2902 117.9679 117.0352 108.1271 108.2269 108.7991 108.3948 105.6841 123.5818 121.4509 114.9564 123.5431 121.0553 115.3212 118.8844 119.594 121.5185 119.1534 119.2924 121.5527 155.3487 119.0467 120.4177 120.5351 119.1912 120.195 120.3902 114.6726 119.7603 115.3393 118.7894 109.8428 109.8713 112.034 108.2549 108.4271 108.3168 120.9668 116.6627 116.2236 118.0343 109.8882 110.0958 111.3416 108.0367 109.0183 108.3825 108.741 120.9951 122.4834 116.5069 120.8538 122.7076 116.4226 116.0832 121.9443 121.9725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 28 28 28 3 3 30 30 30 3 3 1 1 2 2 15 15 1 2 14 7 7 14 14 6 6 7 7 9 9 14 14 8 14 8 8 9 9 4 4 11 11 5 5 12 12 5 3 21 21 21 24 24 24 17 17 24 24 17 17 17 21 21 21 16 18 19 16 25 26 1 1 29 29 2 2 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 24 24 24 28 28 28 28 30 30 30 30 3 3 3 28 28 3 3 3 30 30 14 14 14 14 14 14 15 15 15 6 6 6 6 14 14 14 14 8 8 8 8 9 9 14 14 14 14 10 10 10 10 10 10 10 10 27 20 17 17 17 17 17 17 21 21 21 21 24 24 24 24 24 24 20 20 20 27 27 27 32 32 32 32 32 32 32 32 2 14 15 29 32 1 14 15 31 32 4 5 4 5 4 5 20 20 20 10 11 10 11 3 5 3 5 10 12 10 12 27 27 3 4 3 4 8 13 8 13 6 13 6 13 24 17 18 19 20 18 19 20 22 23 22 23 25 26 27 25 26 27 15 15 15 9 9 9 30 33 30 33 28 33 28 33 22.6067 145.8184 -100.1473 176.9249 -4.5128 -22.7327 -145.5995 99.9348 -176.6828 4.8249 33.8779 -151.5337 161.9512 -23.4605 -81.8288 92.7595 132.7773 4.9105 -111.5841 -178.3229 1.0515 0.421 179.7954 175.1347 0.5572 -6.0195 179.403 178.1259 -2.3121 1.5421 -178.896 117.413 -65.8244 -176.0741 -1.5513 7.0755 -178.4017 -0.401 179.3551 -179.7629 -0.0069 -0.5465 179.6978 179.9019 0.1461 -54.9425 121.1784 -152.1818 -33.2002 87.2491 55.6188 174.6003 -64.9504 25.9869 172.4574 177.2379 -36.2916 -170.8659 -51.9866 68.2436 36.6494 155.5287 -84.2411 -69.5095 169.1031 51.839 57.5127 -63.8863 178.7487 -13.2937 166.7062 165.3291 -14.6709 13.1141 -166.8859 -165.4406 14.5594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 325 A 309 A 519 325 1037.3746424254 33 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. local minimum Step number 41 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00115 0.00125 0.00211 0.00251 0.00483 0.00755 0.01116 0.01328 0.01435 0.01631 0.01711 0.01890 0.01950 0.02080 0.02176 0.02218 0.02234 0.02242 0.02320 0.02354 0.02388 0.02666 0.03272 0.03428 0.04358 0.04444 0.05304 0.05818 0.05927 0.06578 0.07244 0.07996 0.08636 0.10378 0.11428 0.11555 0.12347 0.12722 0.12899 0.14168 0.15401 0.15769 0.15868 0.15985 0.15996 0.16001 0.16047 0.16089 0.16251 0.18086 0.18849 0.20087 0.21446 0.21708 0.21965 0.22392 0.22585 0.23015 0.23474 0.23868 0.25385 0.27853 0.28609 0.30731 0.32192 0.32973 0.33327 0.33518 0.33603 0.33712 0.33853 0.33982 0.34042 0.34387 0.34537 0.34591 0.34799 0.34818 0.35233 0.36195 0.36632 0.38488 0.39655 0.44303 0.44362 0.47949 0.48684 0.50945 0.55558 0.57892 0.73185 0.76724 -1.06707223e-07 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 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.84556 2.42602 2.85013 2.42618 3.04790 2.33311 2.61457 2.06277 2.53957 2.62996 2.05743 2.53225 2.64069 2.06014 2.62298 2.06017 4.57948 2.06359 4.26953 2.72757 2.60031 2.72998 2.08155 2.07662 2.08835 2.06442 2.06745 2.07870 2.08127 2.09229 2.09424 2.96571 2.09477 2.97217 2.28700 2.06972 2.06254 2.10557 1.87506 1.86974 1.88864 1.87412 1.83295 2.16440 2.11952 1.99902 2.16246 2.11418 2.00567 2.07553 2.08711 2.12051 2.07941 2.08224 2.12151 2.71508 2.07678 2.10229 2.10411 2.07965 2.10011 2.10075 2.05299 2.08161 2.00987 2.07003 1.91594 1.91665 1.95512 1.88827 1.89447 1.89197 2.26542 2.03567 2.02861 2.06057 1.91625 1.91987 1.94057 1.88482 1.90566 1.89566 1.91861 2.05001 2.11718 2.11566 2.04786 2.12159 2.11332 2.00355 2.14323 2.13584 0.39357 2.56689 -1.75460 3.09077 -0.07824 -0.39893 -2.56586 1.74714 -3.08230 0.08990 0.54607 -2.67377 2.84525 -0.37460 -1.44047 1.62287 2.40488 0.11955 -1.88803 -3.10967 0.02244 0.00686 3.13897 3.06971 0.00641 -0.09471 3.12516 3.11551 -0.03405 0.02131 -3.12824 2.10749 -1.07884 -3.08307 -0.02068 0.10190 -3.11890 -0.00582 3.13286 -3.13775 0.00094 -0.00776 3.13675 -3.14120 0.00330 -1.09615 2.01153 -2.70445 -0.63053 1.47276 0.95369 3.02762 -1.15228 0.48088 3.03764 3.08823 -0.63819 -3.00224 -0.93040 1.17021 0.65228 2.72412 -1.45845 -1.16298 3.00183 0.95459 1.01923 -1.09771 3.13409 -0.20505 2.97166 2.90809 -0.19839 0.19861 -2.97793 -2.91123 0.19542 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00001 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 -0.00000 -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 0.00001 0.00001 0.00001 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 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00018 -0.00000 -0.00023 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00005 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00017 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00009 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00002 0.00064 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00006 0.00009 0.00009 0.00003 0.00005 -0.00006 -0.00012 -0.00010 -0.00002 -0.00004 0.00023 0.00021 0.00024 0.00022 0.00023 0.00022 0.00029 0.00033 0.00033 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00032 0.00030 0.00003 0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00067 -0.00076 -0.00005 -0.00005 -0.00007 -0.00010 -0.00010 -0.00012 0.00003 -0.00001 0.00009 0.00004 -0.00007 -0.00007 -0.00004 -0.00012 -0.00012 -0.00009 0.00019 0.00017 0.00019 0.00001 0.00004 0.00002 -0.00014 -0.00019 -0.00012 -0.00017 0.00014 0.00019 0.00012 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00018 -0.00000 -0.00023 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00017 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00009 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00002 0.00064 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00006 0.00009 0.00009 0.00003 0.00005 -0.00006 -0.00012 -0.00010 -0.00002 -0.00004 0.00023 0.00021 0.00024 0.00022 0.00023 0.00022 0.00029 0.00033 0.00033 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00032 0.00030 0.00003 0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00067 -0.00076 -0.00005 -0.00005 -0.00007 -0.00010 -0.00010 -0.00012 0.00003 -0.00001 0.00009 0.00004 -0.00007 -0.00007 -0.00004 -0.00012 -0.00012 -0.00009 0.00019 0.00017 0.00019 0.00001 0.00004 0.00002 -0.00014 -0.00019 -0.00012 -0.00017 0.00014 0.00019 0.00012 0.00017 2.84555 2.42602 2.85010 2.42617 3.04787 2.33312 2.61456 2.06277 2.53957 2.62996 2.05744 2.53226 2.64069 2.06014 2.62298 2.06017 4.57965 2.06359 4.26930 2.72756 2.60031 2.72999 2.08154 2.07663 2.08836 2.06442 2.06745 2.07870 2.08127 2.09229 2.09423 2.96571 2.09477 2.97216 2.28699 2.06971 2.06256 2.10555 1.87511 1.86972 1.88864 1.87412 1.83294 2.16438 2.11952 1.99904 2.16247 2.11418 2.00566 2.07553 2.08710 2.12051 2.07941 2.08223 2.12151 2.71491 2.07678 2.10230 2.10411 2.07964 2.10012 2.10075 2.05308 2.08162 2.00988 2.07004 1.91595 1.91665 1.95513 1.88827 1.89447 1.89194 2.26606 2.03567 2.02861 2.06054 1.91624 1.91987 1.94056 1.88482 1.90564 1.89569 1.91856 2.05001 2.11718 2.11566 2.04787 2.12157 2.11334 2.00354 2.14323 2.13586 0.39363 2.56698 -1.75451 3.09080 -0.07820 -0.39900 -2.56598 1.74704 -3.08233 0.08986 0.54630 -2.67356 2.84549 -0.37437 -1.44023 1.62309 2.40517 0.11988 -1.88771 -3.10968 0.02244 0.00686 3.13897 3.06970 0.00640 -0.09473 3.12516 3.11548 -0.03408 0.02130 -3.12826 2.10780 -1.07853 -3.08304 -0.02067 0.10194 -3.11888 -0.00582 3.13287 -3.13774 0.00095 -0.00775 3.13675 -3.14119 0.00331 -1.09682 2.01077 -2.70451 -0.63058 1.47269 0.95359 3.02752 -1.15240 0.48091 3.03763 3.08832 -0.63815 -3.00231 -0.93047 1.17017 0.65216 2.72400 -1.45854 -1.16279 3.00200 0.95478 1.01925 -1.09767 3.13412 -0.20519 2.97146 2.90797 -0.19856 0.19875 -2.97774 -2.91111 0.19559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001393 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.177938e-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 2 2 3 3 4 4 4 5 5 5 6 6 8 8 9 10 15 16 16 16 17 17 17 21 21 24 24 24 28 28 30 30 32 3 28 3 30 14 15 6 7 14 8 9 14 10 11 10 12 27 13 20 17 21 24 18 19 20 22 23 25 26 27 29 32 31 32 33 1.5058 1.2838 1.5082 1.2839 1.6129 1.2346 1.3836 1.0916 1.3439 1.3917 1.0887 1.34 1.3974 1.0902 1.388 1.0902 2.4234 1.092 2.2593 1.4434 1.376 1.4446 1.1015 1.0989 1.1051 1.0924 1.094 1.1 1.1014 1.1072 1.1082 1.5694 1.1085 1.5728 1.2102 -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 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 5 6 6 8 3 3 4 3 17 17 21 16 16 16 18 18 19 15 16 16 22 16 16 16 25 25 26 9 1 1 29 2 2 31 28 28 30 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 10 10 10 14 14 14 15 16 16 16 17 17 17 17 17 17 20 21 21 21 24 24 24 24 24 24 27 28 28 28 30 30 30 32 32 32 28 30 2 14 15 14 15 15 7 14 14 9 14 14 10 11 11 10 12 12 27 8 13 13 4 5 5 20 21 24 24 18 19 20 19 20 20 17 22 23 23 25 26 27 26 27 27 24 29 32 32 31 32 32 30 33 33 118.586 118.1751 120.6404 107.4331 107.1282 108.2108 107.3792 105.0205 124.0109 121.4394 114.5357 123.9 121.1333 114.9163 118.919 119.5825 121.4962 119.1414 119.3035 121.5535 155.5627 118.9907 120.4526 120.5566 119.1551 120.3272 120.3644 117.6278 119.2677 115.1568 118.604 109.7755 109.8162 112.0199 108.19 108.5453 108.4017 129.799 116.6353 116.2308 118.0617 109.793 110.0006 111.1867 107.9921 109.1861 108.6134 109.9283 117.4568 121.3057 121.2184 117.3339 121.5582 121.0842 114.7951 122.7982 122.3748 -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 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 28 28 28 3 3 30 30 30 3 3 1 1 2 2 15 15 1 2 14 7 7 14 14 6 6 7 7 9 9 14 14 8 14 8 8 9 9 4 4 11 11 5 5 12 12 5 3 21 21 21 24 24 24 17 17 24 24 17 17 17 21 21 21 16 18 19 16 25 26 1 1 29 29 2 2 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 24 24 24 28 28 28 28 30 30 30 3 3 3 28 28 3 3 3 30 30 14 14 14 14 14 14 15 15 15 6 6 6 6 14 14 14 14 8 8 8 8 9 9 14 14 14 14 10 10 10 10 10 10 10 10 27 20 17 17 17 17 17 17 21 21 21 21 24 24 24 24 24 24 20 20 20 27 27 27 32 32 32 32 32 32 32 2 14 15 29 32 1 14 15 31 32 4 5 4 5 4 5 20 20 20 10 11 10 11 3 5 3 5 10 12 10 12 27 27 3 4 3 4 8 13 8 13 6 13 6 13 24 17 18 19 20 18 19 20 22 23 22 23 25 26 27 25 26 27 15 15 15 9 9 9 30 33 30 33 28 33 28 22.55 147.0719 -100.5311 177.0882 -4.483 -22.8572 -147.0131 100.1039 -176.6029 5.151 31.2877 -153.1959 163.0207 -21.4629 -82.5326 92.9838 137.7896 6.8498 -108.1763 -178.171 1.2858 0.3932 179.85 175.8817 0.367 -5.4266 179.0587 178.5054 -1.9507 1.2209 -179.2352 120.75 -61.8128 -176.6468 -1.185 5.8383 -178.6999 -0.3336 179.4996 -179.7796 0.0536 -0.4444 179.7225 -179.9777 0.1892 -62.8047 115.2521 -154.9538 -36.1266 84.383 54.6425 173.4697 -66.0207 27.5521 174.0441 176.9425 -36.5655 -172.0156 -53.308 67.0481 37.3731 156.0808 -83.5631 -66.6338 171.9921 54.694 58.3979 -62.8943 179.5703 -11.7487 170.2633 166.621 -11.367 11.3798 -170.6227 -166.8009 -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|-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 -0.0243679813 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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:.6457,-1.7608,.7383;.1966,.4286,-.5407;-.2794,-.6034,.4552;-2.1188,-2.3632,.46;-2.4579,-.4842,-.876;-3.3648,-2.8684,.1366;-1.4124,-2.8736,1.1165;-3.7144,-.946,-1.2582;-2.0124,.4323,-1.2576;-4.178,-2.148,-.7434;-3.6872,-3.8189,.5619;-4.3136,-.352,-1.9485;-5.1621,-2.5289,-1.0241;-1.682,-1.1968,-.0461;-.5205,-.0334,1.5204;-2.2129,2.8609,.6941;-1.177,2.9251,1.6965;-.8107,3.9597,1.7899;-1.5795,2.6134,2.6698;-.3203,2.2721,1.4498;-3.1866,1.8943,.7799;-3.4056,1.5064,1.7773;-4.0124,1.9754,.067;-1.8441,3.3625,-.6084;-2.7343,3.4241,-1.2514;-1.4184,4.3738,-.5177;-1.093,2.7097,-1.0938;1.8825,-1.612,.5054;2.6056,-2.411,.743;1.4444,.53,-.7416;1.8479,1.3035,-1.4173;2.4331,-.3861,-.1218;3.5899,-.1532,-.1274; 0.000000 2.575034 0.000000 1.508443 1.511060 0.000000 2.843040 3.762556 2.545760 0.000000 3.723850 2.826958 2.555789 2.330282 0.000000 4.203843 4.900231 3.840795 1.382773 2.744473 0.000000 2.370074 4.029890 2.622087 1.091139 3.282078 2.184435 0.000000 4.864084 4.207083 3.853855 2.739746 1.392139 2.400727 3.828024 0.000000 3.982218 2.322381 2.647558 3.282698 1.088149 3.829792 4.114030 2.190029 0.000000 5.060972 5.081086 4.361478 2.394729 2.396835 1.398170 3.410926 1.387419 3.407697 0.000000 4.800035 5.860070 4.686607 2.142196 3.833870 1.090044 2.524987 3.401034 4.918109 2.176365 0.000000 5.813545 4.788814 4.702752 3.829161 2.147442 3.402984 4.916240 1.090142 2.527438 2.167083 4.325928 0.000000 6.117691 6.139717 5.453200 3.389885 3.393470 2.166336 4.331405 2.157898 4.329424 1.091896 2.520876 2.512654 0.000000 2.520129 2.532878 1.603342 1.344437 1.341076 2.378983 2.058156 2.379651 2.056893 2.760731 3.356477 3.355344 3.852609 0.000000 2.226081 2.230631 1.231904 3.017851 3.114348 4.247594 3.004279 4.330579 3.187428 4.793152 5.027604 5.149968 5.852066 2.270727 0.000000 5.434455 3.639564 3.974518 5.230247 3.703405 5.870515 5.805547 4.534105 3.122103 5.569383 6.841876 4.660371 6.379686 4.158681 3.453124 0.000000 5.118376 3.622776 3.846642 5.512059 4.458936 6.386286 5.832438 5.491246 3.954613 6.379395 7.284943 5.819280 7.282131 4.503505 3.035578 1.442965 0.000000 5.995862 4.349130 4.783824 6.592367 5.437709 7.475269 6.892731 6.464338 4.813945 7.420334 8.383845 6.696036 8.303949 5.542470 4.012656 2.091502 1.101468 0.000000 5.274097 4.270341 4.116163 5.471912 4.789582 6.297233 5.705156 5.714581 4.513287 6.408956 7.089506 6.131749 7.274899 4.680216 3.073844 2.089547 1.098431 1.782628 0.000000 4.207558 2.761857 3.042904 5.069642 4.192388 6.117077 5.270941 5.404547 3.684876 6.263439 7.016074 5.863544 7.253530 4.015609 2.315271 2.121286 1.105098 1.789973 1.786271 0.000000 5.296009 3.916425 3.846546 4.401070 2.988444 4.809312 5.098482 3.535510 2.769104 4.432217 5.739291 3.709529 5.169372 3.535703 3.372315 1.374687 2.437447 3.306160 2.582951 2.967710 0.000000 5.307215 4.417054 3.996527 4.285473 3.449754 4.672546 4.857379 3.914552 3.507895 4.506217 5.469539 4.261442 5.217011 3.688185 3.280350 2.104894 2.643065 3.571010 2.314442 3.195731 1.092322 0.000000 6.008947 4.525237 4.553740 4.750150 3.058741 4.887438 5.601311 3.221726 2.852382 4.205616 5.824513 3.093536 4.775069 3.937853 4.282664 2.101351 3.405433 4.142098 3.619527 3.953764 1.093999 1.874380 0.000000 5.853267 3.574493 4.394082 5.831044 3.904587 6.456929 6.484698 4.741617 3.006005 5.985947 7.505946 4.657432 6.774266 4.596710 4.220902 1.443619 2.439101 2.678944 3.373176 2.783419 2.425955 3.402180 2.661158 0.000000 6.501233 4.250683 5.015954 6.066394 3.936099 6.474599 6.856832 4.478675 3.077745 5.778558 7.527132 4.152058 6.433115 4.890106 4.953586 2.091357 3.371098 3.638207 4.167351 3.801440 2.582846 3.647074 2.338941 1.099786 0.000000 6.593283 4.263062 5.197737 6.843571 4.980928 7.527720 7.429436 5.841215 4.054145 7.085281 8.569348 5.723861 7.868890 5.596753 4.937994 2.094868 2.657070 2.422020 3.644953 3.081284 3.310315 4.175871 3.580942 1.101004 1.780891 0.000000 5.134653 2.678146 3.746710 5.403823 3.480190 6.147396 6.013422 4.501403 2.461489 5.765249 7.217610 4.525147 6.633693 4.087223 3.832256 2.115016 2.799845 3.155584 3.796156 2.694123 2.925525 3.877999 3.226402 1.107194 1.796947 1.790796 0.000000 1.267374 2.846216 2.386158 4.071543 4.692450 5.408208 3.580776 5.905843 4.738957 6.211079 5.991251 6.782413 7.266857 3.630732 3.049064 6.067566 5.600448 6.320375 5.875809 4.564077 6.169769 6.269487 6.914663 6.314647 7.054381 6.911851 5.485320 0.000000 2.065008 3.938863 3.416649 4.733171 5.654389 6.018496 4.061803 6.789174 5.780347 6.949570 6.450892 7.704462 7.967063 4.525509 4.003733 7.142376 6.609943 7.304281 6.817112 5.567044 7.217131 7.249156 7.968444 7.413508 8.157260 7.988513 6.578398 1.103472 0.000000 2.841735 1.267959 2.384975 4.744594 4.034164 5.953872 4.816492 5.390571 3.496479 6.227669 6.851634 5.948883 7.285809 3.638643 3.048697 4.568385 4.307270 4.822501 5.012245 3.309247 5.061883 5.551612 5.702656 4.342300 5.108585 4.798041 3.363610 2.516949 3.493081 0.000000 3.934640 2.064104 3.415744 5.718714 4.693430 6.855003 5.873499 6.001978 3.960570 6.977018 7.796961 6.402064 7.998871 4.537769 4.003248 4.834544 4.634091 4.940531 5.492463 3.722745 5.524710 6.151813 6.082562 4.304017 5.051799 4.572164 3.275791 3.492581 4.363302 1.103484 0.000000 2.413425 2.416900 2.781698 4.996816 4.949774 6.312251 4.744449 6.276662 4.660734 6.870127 7.050520 6.989723 7.943162 4.194888 3.397807 5.726629 5.225259 5.750008 5.735143 4.137296 6.131468 6.424850 6.867151 5.708233 6.518900 6.135813 4.791919 1.483066 2.208599 1.483521 2.208040 0.000000 3.464444 3.467581 3.938713 6.149734 6.102913 7.470591 5.828516 7.433673 5.745083 8.043634 8.177308 8.113028 9.112968 5.374799 4.430019 6.590333 5.960392 6.321175 6.496317 4.864094 7.137014 7.437690 7.897133 6.490054 7.352306 6.762411 5.573162 2.333182 2.612290 2.333905 2.611606 1.180000 0.000000 C10H17B2N4(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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:.2233,2.5988,.6752;-1.131,.9393,-.7541;-.1427,1.1686,.3658;2.3402,.7011,.678;1.1798,-.6888,-.789;3.5067,-.0207,.5037;2.2652,1.5817,1.3179;2.3244,-1.4453,-1.0247;.2284,-.8669,-1.2862;3.5009,-1.1136,-.3682;4.4092,.2778,1.0373;2.2741,-2.288,-1.7144;4.4106,-1.6946,-.5326;1.207,.3685,.0356;-.5917,.6551,1.3916;-1.8512,-2.419,.4497;-2.6221,-1.6011,1.3547;-3.6802,-1.9057,1.3249;-2.255,-1.7327,2.3816;-2.5602,-.5279,1.0986;-.5187,-2.6449,.7009;-.199,-2.5826,1.7435;-.0213,-3.3728,.0532;-2.3125,-2.4302,-.9181;-1.7707,-3.1981,-1.4894;-3.3859,-2.6731,-.9534;-2.1611,-1.4462,-1.4025;-.5834,3.5134,.33;-.3846,4.57,.5786;-1.9096,1.8909,-1.0641;-2.6859,1.758,-1.837;-1.8157,3.2368,-.4473;-2.6713,4.0404,-.5679; 0.5176765 0.4997185 0.2941328 -14.51662 -14.46084 -14.40530 -14.40082 -10.36914 -10.36762 -10.35087 -10.33726 -10.33713 -10.31775 -10.31509 -10.29995 -10.28496 -10.28062 -6.82862 -6.81361 -1.09557 -1.03288 -0.97952 -0.93586 -0.93427 -0.89061 -0.80307 -0.79295 -0.76266 -0.75672 -0.71152 -0.66487 -0.65884 -0.64628 -0.60788 -0.60717 -0.57932 -0.56628 -0.56335 -0.56063 -0.55235 -0.54685 -0.53918 -0.50196 -0.49906 -0.48009 -0.47261 -0.46724 -0.46267 -0.45748 -0.45365 -0.45173 -0.44164 -0.42636 -0.40715 -0.38486 -0.37635 -0.36349 -0.34398 -0.32081 -0.26001 -0.20509 -0.00881 0.00026 0.02847 0.09463 0.12337 0.14145 0.16508 0.17628 0.18186 0.18729 0.18928 0.19372 0.19798 0.20410 0.20961 0.21434 0.22290 0.22764 0.22971 0.24063 0.25759 0.26594 0.27386 0.27599 0.29737 0.30572 0.31165 0.31742 0.33178 0.34000 0.34106 0.34629 0.35179 0.35947 0.37423 0.39427 0.41443 0.43316 0.43430 0.44444 0.47004 0.47806 0.48603 0.49894 0.51299 0.52133 0.52639 0.52946 0.53470 0.54338 0.55433 0.56264 0.56530 0.57393 0.57689 0.59831 0.60110 0.61362 0.62099 0.63267 0.64680 0.66055 0.66476 0.68682 0.69461 0.69927 0.70404 0.71267 0.72186 0.72777 0.73019 0.74125 0.74584 0.75079 0.75448 0.75981 0.76214 0.76870 0.77260 0.77917 0.78645 0.79217 0.79661 0.80154 0.81213 0.81757 0.82241 0.82826 0.83216 0.84698 0.86031 0.88042 0.89112 0.91015 0.92410 0.93616 0.95371 0.97749 0.99918 1.02218 1.03405 1.04501 1.06283 1.07681 1.08629 1.09385 1.12068 1.13702 1.16290 1.17271 1.18439 1.20351 1.20961 1.22037 1.23680 1.24238 1.26349 1.27382 1.29626 1.30715 1.31216 1.33189 1.34297 1.35019 1.36468 1.38332 1.39732 1.40885 1.42839 1.44026 1.48270 1.49092 1.51207 1.54386 1.55833 1.57244 1.58118 1.59389 1.62802 1.63210 1.64985 1.66386 1.69439 1.71263 1.72178 1.73346 1.74716 1.76071 1.76817 1.78206 1.78727 1.79943 1.81425 1.82068 1.83130 1.84201 1.84713 1.85725 1.86443 1.87507 1.88812 1.89840 1.90476 1.90864 1.91317 1.92292 1.93133 1.93549 1.94133 1.95459 1.95936 1.98585 2.00047 2.00873 2.02583 2.03125 2.05155 2.05740 2.06870 2.08743 2.09606 2.09873 2.11122 2.13176 2.13528 2.15756 2.19205 2.20990 2.23226 2.23785 2.25125 2.26956 2.28156 2.28774 2.32971 2.35328 2.36101 2.36727 2.37625 2.39407 2.41008 2.41487 2.47208 2.48817 2.49551 2.50422 2.51988 2.53546 2.55305 2.56704 2.61148 2.62063 2.62365 2.65073 2.69927 2.70383 2.71203 2.72469 2.74484 2.75375 2.77224 2.77645 2.78017 2.79116 2.80707 2.81220 2.85625 2.86127 2.89884 2.93914 2.95556 2.96767 2.97893 2.98950 3.00695 3.03336 3.04909 3.05126 3.07767 3.14173 3.15509 3.18586 3.19186 3.23420 3.29517 3.29979 3.34169 3.35887 3.42569 3.58747 3.74293 -14.51597 -14.45531 -14.40526 -14.40084 -10.36922 -10.36777 -10.35090 -10.33701 -10.33681 -10.31792 -10.31535 -10.29158 -10.28497 -10.28061 -6.82861 -6.81361 -1.09463 -1.01993 -0.97948 -0.93581 -0.93355 -0.89029 -0.80154 -0.77982 -0.76197 -0.75642 -0.71128 -0.65978 -0.65020 -0.64621 -0.60749 -0.60707 -0.57862 -0.56259 -0.56081 -0.55250 -0.54869 -0.54432 -0.53127 -0.50145 -0.49896 -0.47944 -0.47124 -0.46403 -0.46183 -0.45449 -0.45211 -0.44744 -0.44148 -0.42609 -0.40466 -0.37693 -0.37020 -0.34392 -0.33035 -0.31954 -0.25985 -0.00884 -0.00184 0.02344 0.07495 0.09478 0.12390 0.14214 0.16573 0.17703 0.18315 0.18818 0.19102 0.19473 0.19906 0.20490 0.20990 0.21552 0.22543 0.22929 0.23163 0.24392 0.25835 0.26721 0.27512 0.27752 0.29765 0.30628 0.31212 0.31835 0.33218 0.34027 0.34183 0.34696 0.35251 0.36117 0.37666 0.39662 0.41617 0.43360 0.43520 0.44469 0.47330 0.47828 0.48663 0.50017 0.51411 0.52176 0.52795 0.53106 0.53525 0.54452 0.55535 0.56437 0.56651 0.57775 0.57903 0.60388 0.60998 0.61433 0.62274 0.63646 0.64768 0.66269 0.66543 0.68763 0.69887 0.70045 0.70520 0.71311 0.72290 0.72898 0.73114 0.74314 0.74685 0.75237 0.75845 0.76160 0.76288 0.76932 0.77409 0.78000 0.78689 0.79306 0.79822 0.80262 0.81320 0.82212 0.82502 0.83157 0.83312 0.84850 0.86158 0.88151 0.89237 0.91070 0.92593 0.93686 0.95414 0.98522 1.00299 1.02584 1.03712 1.04629 1.06465 1.07825 1.08813 1.09693 1.12123 1.13800 1.16477 1.17513 1.18603 1.20662 1.21224 1.22142 1.23775 1.24323 1.26538 1.27635 1.29862 1.30796 1.31370 1.33241 1.35039 1.35352 1.36746 1.38674 1.39772 1.40949 1.42953 1.44056 1.48279 1.49138 1.51215 1.54395 1.56151 1.57376 1.58139 1.59575 1.62916 1.63325 1.65516 1.66549 1.69477 1.71478 1.72412 1.73486 1.74844 1.76177 1.77087 1.78310 1.79160 1.80293 1.81468 1.82115 1.83167 1.84336 1.85123 1.85842 1.86499 1.87658 1.89093 1.89896 1.90597 1.91344 1.91848 1.92459 1.93282 1.93790 1.94175 1.95564 1.95980 1.98662 2.00239 2.00941 2.02616 2.03767 2.05243 2.05911 2.06926 2.08792 2.10107 2.10427 2.11332 2.13185 2.13585 2.15792 2.19294 2.21130 2.23756 2.25580 2.26356 2.27059 2.28477 2.28924 2.32994 2.35612 2.36412 2.37157 2.38805 2.39951 2.41046 2.41645 2.47320 2.48910 2.49744 2.50579 2.52065 2.54158 2.55310 2.56725 2.61169 2.62068 2.62428 2.65106 2.70040 2.70469 2.71991 2.73176 2.74594 2.75590 2.77278 2.77769 2.78207 2.79964 2.80781 2.81271 2.85733 2.86143 2.90701 2.93937 2.95918 2.96832 2.98109 2.98987 3.00897 3.04244 3.05120 3.05527 3.07804 3.14785 3.16218 3.18619 3.19202 3.23432 3.29710 3.30579 3.34193 3.36637 3.42592 3.58750 3.74317 2-A. 3.3577 -3.5213 -0.9675 4.9608 -80.1197 -102.4684 -95.2346 -1.0555 -0.6495 2.4743 12.4879 -9.8608 -2.6270 -1.0555 -0.6495 2.4743 55.1704 -37.2981 1.5983 14.0861 -31.6296 9.6823 0.9198 -14.9061 -19.0434 4.2369 -2219.2622 -2597.2284 -497.7318 40.3861 17.9240 33.9037 34.6488 -5.8584 -0.7331 -835.3307 -489.2314 -487.4330 38.3363 -11.7911 14.4911 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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:.6523,-1.7904,.7323;.1832,.4449,-.5484;-.243,-.617,.4341;-2.0912,-2.3785,.453;-2.4549,-.489,-.8584;-3.3399,-2.8856,.1403;-1.3673,-2.8888,1.0911;-3.7157,-.9492,-1.2267;-2.0143,.4357,-1.2274;-4.1683,-2.1593,-.7194;-3.6528,-3.8421,.5594;-4.3272,-.3484,-1.9002;-5.1555,-2.5401,-.9895;-1.6665,-1.2048,-.0449;-.4744,-.054,1.5083;-2.2429,2.901,.6927;-1.2405,2.9269,1.731;-.8041,3.9358,1.8026;-1.7001,2.6825,2.6987;-.4264,2.2046,1.539;-3.2515,1.967,.7546;-3.5301,1.6123,1.7496;-4.0391,2.0552,.0004;-1.7945,3.3498,-.6051;-2.6527,3.4302,-1.2885;-1.3326,4.346,-.5204;-1.0511,2.6511,-1.0353;1.9112,-1.6749,.5088;2.5592,-2.5318,.781;1.438,.5886,-.7793;1.7395,1.4106,-1.4592;2.5059,-.3853,-.1591;3.6951,-.1713,-.2276; 0.000000 2.618607 0.000000 1.505805 1.508225 0.000000 2.819748 3.761373 2.553294 0.000000 3.725456 2.815717 2.565075 2.328573 0.000000 4.181893 4.896901 3.850217 1.383571 2.743035 0.000000 2.326805 4.025629 2.618526 1.091568 3.277512 2.189823 0.000000 4.860517 4.195833 3.863692 2.739188 1.391714 2.399883 3.827359 0.000000 3.988350 2.300072 2.646949 3.278624 1.088746 3.828677 4.104367 2.193729 0.000000 5.047974 5.074170 4.372348 2.395170 2.396841 1.397391 3.414004 1.388022 3.410524 0.000000 4.772168 5.858448 4.695114 2.142900 3.832550 1.090179 2.532790 3.400469 4.917009 2.175541 0.000000 5.814231 4.775023 4.711901 3.828642 2.147226 3.402278 4.915486 1.090197 2.533170 2.167683 4.325563 0.000000 6.103885 6.132438 5.464212 3.390675 3.393679 2.166096 4.335972 2.158760 4.333432 1.092007 2.520431 2.513707 0.000000 2.514766 2.529140 1.612877 1.343882 1.340008 2.379065 2.053256 2.379269 2.051893 2.761348 3.356531 3.354802 3.853346 0.000000 2.210613 2.216178 1.234629 3.021754 3.116514 4.254508 3.001219 4.334418 3.177256 4.799957 5.035127 5.152503 5.859342 2.271087 0.000000 5.512997 3.668633 4.054954 5.287118 3.734037 5.915553 5.869135 4.547258 3.133214 5.595353 6.890246 4.650417 6.396750 4.211152 3.538999 0.000000 5.180085 3.658273 3.903337 5.523066 4.455099 6.381494 5.852155 5.467955 3.944229 6.359690 7.280907 5.782789 7.253671 4.517316 3.085818 1.443366 0.000000 6.004640 4.322967 4.786958 6.583900 5.420725 7.464902 6.884588 6.443330 4.784965 7.404565 8.375909 6.669079 8.286507 5.530104 4.014146 2.091039 1.101506 0.000000 5.422874 4.370102 4.258888 5.550634 4.825024 6.343369 5.808105 5.714939 4.534455 6.420121 7.138623 6.102267 7.267546 4.758102 3.226114 2.089567 1.098902 1.782311 0.000000 4.216024 2.797459 3.035784 4.995607 4.137397 6.029577 5.198910 5.330584 3.647434 6.176243 6.923328 5.793306 7.160283 3.958637 2.259337 2.121474 1.105109 1.791342 1.787616 0.000000 5.418355 3.976430 3.978799 4.507848 3.044365 4.892170 5.219392 3.556044 2.793547 4.476562 5.826266 3.683229 5.194307 3.634795 3.516342 1.376024 2.432843 3.311157 2.588091 2.941565 0.000000 5.486858 4.520211 4.183893 4.435917 3.517444 4.780871 5.036908 3.931110 3.541772 4.552729 5.584052 4.219000 5.233143 3.824766 3.488817 2.105872 2.640260 3.582246 2.322741 3.166720 1.092442 0.000000 6.110157 4.552182 4.662531 4.863832 3.117694 4.992007 5.724593 3.261433 2.868813 4.277472 5.936356 3.077741 4.831424 4.032219 4.407883 2.102655 3.403951 4.153242 3.625640 3.929533 1.094048 1.874794 0.000000 5.847841 3.514648 4.384338 5.832762 3.903415 6.467178 6.479135 4.749600 2.987906 5.999848 7.518862 4.665683 6.792242 4.590669 4.218382 1.444645 2.437845 2.668572 3.371913 2.789346 2.425663 3.402364 2.661012 0.000000 6.500894 4.183556 5.015352 6.090075 3.947682 6.511756 6.873407 4.506973 3.062420 5.819213 7.569774 4.178032 6.480522 4.899174 4.970541 2.091223 3.371140 3.636961 4.167041 3.801736 2.583306 3.647499 2.339606 1.100000 0.000000 6.570013 4.185347 5.170086 6.836837 4.975073 7.534091 7.412168 5.849561 4.031802 7.099298 8.578763 5.736660 7.890041 5.581121 4.920574 2.094846 2.662880 2.417394 3.642143 3.106117 3.311700 4.177941 3.583879 1.101359 1.780848 0.000000 5.074723 2.574420 3.673197 5.347299 3.444143 6.105379 5.942324 4.483136 2.423354 5.740772 7.174513 4.525250 6.617859 4.028280 3.757613 2.114006 2.786441 3.124911 3.790162 2.686407 2.917781 3.870419 3.218067 1.107194 1.798994 1.793684 0.000000 1.283792 2.932148 2.401145 4.064205 4.726404 5.401506 3.544178 5.932984 4.783188 6.221229 5.971401 6.817693 7.275421 3.650719 3.052500 6.183019 5.710017 6.366086 6.068357 4.645123 6.322813 6.477135 7.041228 6.341997 7.079700 6.916191 5.465697 0.000000 2.046524 4.034033 3.411622 4.664533 5.657054 5.944408 3.954909 6.775652 5.810050 6.902873 6.352598 7.705771 7.915282 4.505535 3.983883 7.251416 6.718459 7.361025 7.000591 5.649977 7.348759 7.429067 8.073889 7.447735 8.184870 8.008995 6.572295 1.108222 0.000000 2.926128 1.283877 2.398263 4.772631 4.040093 5.978682 4.843594 5.396757 3.484608 6.243815 6.880409 5.947425 7.301153 3.659705 3.050142 4.589420 4.352409 4.785037 5.131171 3.385604 5.122889 5.667888 5.723391 4.254763 5.006746 4.675591 3.242616 2.647077 3.664528 0.000000 4.028806 2.045507 3.409723 5.717411 4.643613 6.842288 5.885657 5.948263 3.885311 6.942206 7.793803 6.331995 7.960521 4.521218 3.981521 4.765694 4.621372 4.846228 5.544140 3.783035 5.488248 6.173003 5.994882 4.120567 4.837343 4.351570 3.083183 3.663746 4.607889 1.108504 0.000000 2.490957 2.497139 2.821732 5.047923 5.010976 6.365176 4.778320 6.337646 4.716757 6.928670 7.099015 7.051564 8.001874 4.253672 3.431091 5.837512 5.345925 5.785861 5.938813 4.264988 6.286182 6.638293 6.987051 5.713417 6.514984 6.103292 4.758096 1.569388 2.343934 1.572805 2.345802 0.000000 3.577894 3.579963 4.018106 6.230303 6.190488 7.549484 5.895027 7.518177 5.828030 8.125730 8.251423 8.196775 9.193741 5.463362 4.517956 6.748798 6.147814 6.421305 6.768783 5.074778 7.334355 7.700277 8.051576 6.532741 7.375090 6.765397 5.580778 2.446483 2.806948 2.444747 2.800695 1.210226 0.000000 C10H17B2N4(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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:.903,2.466,.6912;-.8684,1.1804,-.7462;.1625,1.1989,.3545;2.4514,.1096,.661;.9672,-.9544,-.7837;3.3986,-.8832,.4841;2.5998,.9903,1.2887;1.8811,-1.9772,-1.0191;-.0078,-.8889,-1.2637;3.1105,-1.9465,-.3755;4.3525,-.8164,1.0076;1.6127,-2.7869,-1.698;3.8432,-2.7395,-.5399;1.2646,.0663,.0319;-.3948,.8178,1.3882;-2.4248,-1.9222,.4415;-2.9164,-.9609,1.3994;-4.0158,-.9144,1.35;-2.6313,-1.2681,2.4153;-2.5131,.0513,1.2149;-1.2067,-2.5246,.6576;-.8862,-2.6224,1.6974;-.9279,-3.3169,-.0436;-2.8599,-1.7104,-.9197;-2.5566,-2.5633,-1.5447;-3.9581,-1.6351,-.9567;-2.4276,-.7809,-1.3379;.374,3.5906,.3694;.9108,4.5124,.6698;-1.4214,2.2907,-1.0776;-2.2181,2.2527,-1.8474;-.9622,3.6582,-.4509;-1.5748,4.6878,-.6225; 0.5055428 0.4988657 0.2902519 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= 325 325 325 325 325 MxSgAt= 33 MxSgA2= 33. 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= 325 325 325 325 325 MxSgAt= 33 MxSgA2= 33. 1 0.7544 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 N N B C C C H C H C H H H N H N C H H H C H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 11 1 -0.00038 0.00392 0.00051 -0.00362 0.00783 0.00461 0.00013 0.00414 0.00125 -0.00152 -0.00043 -0.00029 -0.00000 0.01134 0.00000 0.09034 -0.01042 0.00205 0.00094 0.00611 0.17680 -0.00639 -0.00409 -0.00491 0.00147 0.00094 0.00603 0.00022 -0.00002 -0.00012 -0.00000 0.00000 -0.00000 -0.12170 1.26806 0.72916 -4.06719 8.79806 5.18048 0.57882 4.65719 5.59557 -1.71181 -1.93109 -1.30099 -0.01388 3.66435 0.01006 29.18927 -11.71807 9.16955 4.20059 27.32577 198.75889 -28.57033 -18.27224 -5.52293 6.56940 4.21620 26.96939 0.25202 -0.09208 -0.13999 -0.00642 0.00492 -0.01165 -0.04343 0.45247 0.26018 -1.45127 3.13937 1.84852 0.20654 1.66180 1.99664 -0.61082 -0.68906 -0.46423 -0.00495 1.30753 0.00359 10.41546 -4.18130 3.27192 1.49887 9.75051 70.92212 -10.19461 -6.51999 -1.97072 2.34413 1.50445 9.62335 0.08993 -0.03286 -0.04995 -0.00229 0.00176 -0.00416 -0.04060 0.42298 0.24322 -1.35667 2.93472 1.72802 0.19307 1.55347 1.86648 -0.57100 -0.64414 -0.43396 -0.00463 1.22229 0.00336 9.73649 -3.90873 3.05863 1.40117 9.11490 66.29883 -9.53004 -6.09496 -1.84225 2.19132 1.40637 8.99602 0.08406 -0.03071 -0.04670 -0.00214 0.00164 -0.00389 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 0.000561 -0.001896 -0.002190 0.006086 0.003630 -0.010290 0.000534 -0.004099 -0.003082 0.003034 0.002103 0.000744 0.002185 -0.033343 -0.002785 -0.154376 0.004614 0.007407 -0.001383 0.000618 -0.176790 -0.033710 -0.020391 -0.000972 -0.004446 0.003837 -0.001940 -0.000746 -0.000485 -0.000611 -0.000575 -0.000711 -0.000304 0.003599 0.005673 0.004568 -0.000432 -0.004242 0.000840 0.000770 -0.002650 0.000006 -0.000768 -0.001408 -0.001887 -0.001065 0.011093 0.006013 0.443857 -0.003838 -0.003945 -0.004064 0.003606 0.416591 -0.014858 0.024211 -0.014699 -0.005066 -0.005391 -0.003865 0.000555 0.000942 0.001856 0.000971 0.001002 0.000727 -0.004161 -0.003778 -0.002378 -0.005654 0.000612 0.009450 -0.001304 0.006748 0.003076 -0.002266 -0.000696 0.001143 -0.001120 0.022251 -0.003229 -0.289481 -0.000776 -0.003462 0.005447 -0.004224 -0.239802 0.048568 -0.003821 0.015672 0.009511 0.001554 0.005805 0.000190 -0.000457 -0.001245 -0.000396 -0.000291 -0.000423 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 0.000960 0.000889 0.000334 -0.000060 -0.002851 0.008589 0.001326 0.007961 0.005647 0.002538 0.002008 0.000602 0.000150 0.020785 0.000152 0.407946 -0.008490 -0.004469 -0.002918 -0.007163 0.405780 0.019539 -0.014464 0.000673 0.002085 0.001227 -0.002584 0.000107 0.000064 -0.000857 -0.000866 -0.000567 -0.000393 0.000534 -0.000421 -0.000569 0.003860 0.007547 -0.008236 0.000581 -0.011212 -0.004951 -0.001605 0.001509 -0.003685 -0.000514 -0.020409 -0.000673 -0.126165 -0.008586 -0.006087 -0.007466 -0.002473 -0.168073 0.022583 -0.037235 0.012496 0.004636 0.008892 0.006079 -0.001214 -0.000037 0.000504 0.000530 0.000085 0.000079 0.000276 -0.004626 -0.000902 0.006775 0.005747 -0.020647 0.000572 -0.015130 -0.009340 -0.000016 -0.000389 0.000954 -0.000049 -0.056234 0.002864 -0.249255 0.009928 0.001627 0.005677 0.003765 -0.329864 -0.004975 0.025374 0.001864 0.005565 0.000624 -0.005056 -0.000176 0.000093 -0.001121 -0.001127 -0.000214 -0.000214 -0.1066 -0.0221 0.9941 0.953 -0.2875 0.0958 0.2837 0.9575 0.0517 -0.0042 3.0E-4 0.0039 -0.163 0.013 0.15 -0.058 0.004 0.054 -0.054 0.004 0.05 1 N 14 0.0145 0.3767 0.9262 0.9947 -0.1002 0.0251 0.1022 0.9209 -0.3762 -0.0057 -0.002 0.0077 -0.219 -0.077 0.296 -0.078 -0.027 0.105 -0.073 -0.026 0.099 2 N 14 0.6076 0.0685 0.7913 0.7921 -0.1259 -0.5973 0.0588 0.9897 -0.1307 -0.0029 -0.0018 0.0047 -0.495 -0.311 0.806 -0.177 -0.111 0.288 -0.165 -0.104 0.269 3 B 11 -0.189 -0.5335 0.8244 -0.4832 0.7814 0.3949 0.8549 0.3237 0.4054 -0.0109 0.003 0.0079 -1.466 0.406 1.059 -0.523 0.145 0.378 -0.489 0.136 0.353 4 C 13 0.4339 0.6708 -0.6015 -0.5201 0.7316 0.4407 0.7357 0.1216 0.6663 -0.0112 0.0012 0.01 -1.508 0.167 1.341 -0.538 0.06 0.479 -0.503 0.056 0.447 5 C 13 -0.4253 0.7702 0.4753 0.8596 0.1793 0.4785 -0.2833 -0.612 0.7383 -0.0166 -0.0131 0.0297 -2.233 -1.756 3.989 -0.797 -0.626 1.423 -0.745 -0.586 1.331 6 C 13 -0.191 -0.1338 0.9724 0.7268 -0.6851 0.0485 0.6598 0.716 0.2281 -0.0015 -7.0E-4 0.0022 -0.799 -0.361 1.16 -0.285 -0.129 0.414 -0.266 -0.12 0.387 7 H 1 0.0637 0.7868 0.6139 0.899 -0.3123 0.307 -0.4333 -0.5323 0.7273 -0.0138 -0.0107 0.0245 -1.853 -1.435 3.288 -0.661 -0.512 1.173 -0.618 -0.479 1.097 8 C 13 -0.3997 0.7879 0.4684 0.8268 0.0893 0.5554 -0.3958 -0.6093 0.6871 -0.0084 -0.0058 0.0142 -4.488 -3.093 7.581 -1.601 -1.104 2.705 -1.497 -1.032 2.529 9 H 1 0.3955 -0.4358 0.8085 -0.2476 0.7971 0.5508 0.8845 0.418 -0.2073 -0.003 -0.0016 0.0046 -0.408 -0.21 0.619 -0.146 -0.075 0.221 -0.136 -0.07 0.206 10 C 13 -0.452 0.7646 0.4594 -0.0659 -0.5422 0.8377 0.8896 0.3484 0.2954 -0.0028 -6.0E-4 0.0034 -1.509 -0.3 1.809 -0.539 -0.107 0.646 -0.503 -0.1 0.604 11 H 1 0.5858 -0.5644 0.5816 0.4373 0.8243 0.3595 -0.6823 0.0437 0.7297 -0.0035 -0.0012 0.0046 -1.865 -0.614 2.479 -0.665 -0.219 0.885 -0.622 -0.205 0.827 12 H 1 0.1388 0.1943 0.9711 -0.0745 0.9798 -0.1854 0.9875 0.0466 -0.1504 -0.0012 -0.0011 0.0023 -0.642 -0.569 1.211 -0.229 -0.203 0.432 -0.214 -0.19 0.404 13 H 1 0.7724 -0.5789 -0.2612 0.585 0.4883 0.6476 -0.2473 -0.653 0.7158 -0.042 -0.0386 0.0806 -1.621 -1.488 3.109 -0.578 -0.531 1.109 -0.541 -0.496 1.037 14 N 14 0.4033 -0.2493 0.8804 0.915 0.1141 -0.3869 -0.004 0.9617 0.2741 -0.0043 -0.0025 0.0068 -2.32 -1.324 3.644 -0.828 -0.472 1.3 -0.774 -0.442 1.215 15 H 1 0.0968 0.2478 0.964 0.8948 -0.4458 0.0248 0.4359 0.8601 -0.2649 -0.3662 -0.3611 0.7274 -14.125 -13.927 28.052 -5.04 -4.97 10.01 -4.712 -4.646 9.357 16 N 14 0.0864 0.7888 -0.6085 0.746 0.3536 0.5643 0.6603 -0.5027 -0.5579 -0.0124 -0.0059 0.0183 -1.668 -0.792 2.46 -0.595 -0.283 0.878 -0.556 -0.264 0.821 17 C 13 0.47 0.3236 0.8212 0.1152 0.8999 -0.4206 0.8751 -0.2923 -0.3857 -0.0063 -0.0053 0.0116 -3.364 -2.816 6.18 -1.2 -1.005 2.205 -1.122 -0.939 2.061 18 H 1 -0.3664 0.7418 -0.5617 0.7876 0.5687 0.2371 -0.4953 0.3555 0.7926 -0.0069 -0.0057 0.0127 -3.693 -3.061 6.754 -1.318 -1.092 2.41 -1.232 -1.021 2.253 19 H 1 -0.2854 -0.533 0.7965 0.749 0.3945 0.5324 -0.598 0.7485 0.2866 -0.0059 -0.0049 0.0108 -3.125 -2.621 5.746 -1.115 -0.935 2.05 -1.042 -0.874 1.917 20 H 1 0.902 -0.4236 0.0829 0.0778 0.3485 0.9341 0.4246 0.8361 -0.3473 -0.3828 -0.3769 0.7597 -51.371 -50.574 101.945 -18.33 -18.046 36.376 -17.136 -16.87 34.005 21 C 13 0.8449 -0.4892 -0.2165 0.4737 0.8722 -0.122 0.2485 5.0E-4 0.9686 -0.0508 -0.0036 0.0544 -27.109 -1.894 29.003 -9.673 -0.676 10.349 -9.043 -0.632 9.674 22 H 1 0.761 -0.0716 0.6448 0.4907 0.7137 -0.4998 -0.4244 0.6967 0.5783 -0.0506 -0.0035 0.0541 -26.987 -1.868 28.856 -9.63 -0.667 10.296 -9.002 -0.623 9.625 23 H 1 0.0104 0.9978 -0.0653 0.8821 -0.0399 -0.4694 0.471 0.0527 0.8806 -0.0148 -0.0077 0.0225 -1.988 -1.027 3.015 -0.709 -0.366 1.076 -0.663 -0.343 1.006 24 C 13 -0.3503 0.9133 -0.2078 0.8936 0.2594 -0.3663 0.2806 0.314 0.907 -0.0071 -0.0057 0.0129 -3.805 -3.063 6.868 -1.358 -1.093 2.451 -1.269 -1.022 2.291 25 H 1 -0.6375 0.3523 0.6852 0.1785 0.9327 -0.3134 0.7495 0.0775 0.6575 -0.0064 -0.0054 0.0118 -3.414 -2.863 6.277 -1.218 -1.022 2.24 -1.139 -0.955 2.094 26 H 1 -0.0134 0.9169 0.3988 0.8943 0.1894 -0.4054 0.4473 -0.3512 0.8226 -0.006 -0.0052 0.0113 -3.215 -2.798 6.013 -1.147 -0.998 2.145 -1.072 -0.933 2.006 27 H 1 0.8243 0.0055 0.5661 -0.2039 0.9358 0.2877 -0.5282 -0.3526 0.7725 -0.0016 5.0E-4 0.0011 -0.212 0.064 0.148 -0.076 0.023 0.053 -0.071 0.021 0.049 28 C 13 0.8005 -0.073 0.5948 -0.5977 -0.026 0.8013 0.0431 0.997 0.0644 -5.0E-4 -4.0E-4 0.001 -0.277 -0.231 0.507 -0.099 -0.082 0.181 -0.092 -0.077 0.169 29 H 1 -0.2566 0.236 0.9373 0.9197 0.3576 0.1618 -0.297 0.9036 -0.3088 -0.0017 -9.0E-4 0.0025 -0.223 -0.115 0.338 -0.08 -0.041 0.121 -0.075 -0.038 0.113 30 C 13 -0.3957 0.3126 0.8636 0.8422 0.4984 0.2055 -0.3661 0.8087 -0.4605 -0.001 -0.001 0.002 -0.558 -0.511 1.07 -0.199 -0.182 0.382 -0.186 -0.171 0.357 31 H 1 0.9581 0.2842 -0.035 -0.0099 0.1549 0.9879 -0.2862 0.9462 -0.1512 -9.0E-4 -3.0E-4 0.0012 -0.151 -0.056 0.207 -0.054 -0.02 0.074 -0.05 -0.019 0.069 32 B 11 1.32100236e+00 -1.38539039e+00 -3.80658162e-01 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 7 7 5 6 6 6 1 6 1 6 1 1 1 7 1 7 6 1 1 1 6 1 1 6 1 1 1 6 1 6 1 5 1 -0.025001667 -0.009304991 0.010260132 -0.027285737 0.005758410 0.001185138 0.008149414 -0.001143924 -0.005158807 0.000125271 0.000289548 -0.000093994 -0.000075777 -0.000694862 -0.000184909 -0.000553174 0.000180098 -0.000537117 0.000825141 0.000465054 -0.000102590 -0.000009417 -0.000237575 0.000073958 0.000786226 0.000059945 0.000426893 -0.000014934 -0.000326039 0.000145574 -0.000046242 -0.000019352 0.000032921 -0.000044566 0.000032675 -0.000009591 -0.000095821 -0.000023428 -0.000004522 -0.001012347 0.000166125 0.000329828 0.000467681 0.000107923 0.000071252 0.000036645 0.000685977 0.000123613 0.000380484 -0.000497492 -0.000246152 -0.000063193 0.000261910 0.000009373 -0.000136584 -0.000001977 0.000063362 -0.000155273 -0.000066898 -0.000107860 -0.000372399 -0.000031480 0.000226615 0.000045089 -0.000039462 -0.000000508 -0.000023928 -0.000004485 -0.000057303 0.000414027 -0.000407578 -0.000324959 -0.000184809 0.000039279 0.000021827 -0.000047091 0.000248875 0.000133222 0.000129548 -0.000423247 0.000329741 0.010552519 -0.031871767 0.012408189 -0.004330561 -0.010142847 0.004425959 -0.002937839 0.028718943 -0.022385006 -0.007781258 0.007031068 -0.005623524 0.033006903 0.008439239 0.005709362 0.015253669 0.002752335 -0.001140117 0.033006903 0.007804645 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7542 0.7543 0.7542 0.7543 0.7543 0.7543 0.7542 0.7542 0.7543 0.7543 0.7542 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7542 open 1 0 1 -659.251730477187 -659.251894019070 -0.000163541883 -659.251904895411 -0.000010876341 -659.251865449710 0.000039445701 -659.251866631656 -0.000001181946 -659.251866864963 -0.000000233307 -659.251867065092 -0.000000200130 -659.251867071398 -0.000000006305 -659.251867074596 -0.000000003198 -659.251867075159 -0.000000000564 -659.251867075369 -0.000000000209 -659.251867075458 -0.000000000089 -659.251867075506 -0.000000000048 -659.251867075527 -0.000000000021 -659.251867075531 -0.000000000004 -659.251867076 15 0.7543 6.519452468037e+02 -3.589900285355e+03 1.247597445229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644496 LenY= 1572538430 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7543 (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 N N B C C C H C H C H H H N H N C H H H C H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 11 1 -0.00041 0.00422 0.00046 -0.00281 0.00838 0.00376 0.00009 0.00369 0.00113 -0.00102 -0.00036 -0.00023 -0.00003 0.00922 -0.00002 0.09216 -0.00914 0.00167 0.00112 0.00607 0.17774 -0.00639 -0.00439 -0.00422 0.00143 0.00089 0.00592 0.00025 -0.00002 -0.00010 -0.00000 -0.00000 -0.00000 -0.13107 1.36261 0.66300 -3.15735 9.42601 4.22543 0.41047 4.15181 5.05413 -1.14780 -1.61517 -1.04640 -0.11975 2.98016 -0.08003 29.77623 -10.27983 7.46765 5.00907 27.14189 199.81576 -28.55811 -19.63618 -4.74019 6.39303 3.95627 26.44760 0.27889 -0.08815 -0.11133 -0.02079 -0.00486 -0.00875 -0.04677 0.48621 0.23657 -1.12662 3.36343 1.50774 0.14647 1.48147 1.80344 -0.40956 -0.57633 -0.37338 -0.04273 1.06340 -0.02856 10.62490 -3.66810 2.66464 1.78736 9.68490 71.29923 -10.19024 -7.00668 -1.69142 2.28119 1.41170 9.43716 0.09951 -0.03145 -0.03972 -0.00742 -0.00173 -0.00312 -0.04372 0.45452 0.22115 -1.05318 3.14418 1.40945 0.13692 1.38490 1.68588 -0.38286 -0.53876 -0.34904 -0.03994 0.99407 -0.02670 9.93228 -3.42898 2.49094 1.67085 9.05356 66.65136 -9.52596 -6.54992 -1.58116 2.13248 1.31967 8.82197 0.09303 -0.02940 -0.03713 -0.00693 -0.00162 -0.00292 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 0.001107 -0.001479 -0.001535 0.004507 0.002798 -0.004516 0.000996 0.000780 -0.000196 0.003363 0.002597 0.001196 0.002037 -0.018490 -0.001838 0.121355 -0.000761 0.003980 -0.003125 -0.003149 0.088295 -0.022179 -0.024626 -0.001997 -0.003445 0.003690 -0.003558 -0.000606 -0.000323 -0.000832 -0.000928 -0.000811 -0.000404 0.002764 0.005059 0.003536 -0.000046 -0.002080 -0.003728 0.000207 -0.006198 -0.002063 -0.001840 -0.001898 -0.002239 -0.000906 -0.002317 0.004806 0.188706 -0.000278 -0.000664 -0.003235 0.006932 0.190672 -0.025181 0.023938 -0.013853 -0.006650 -0.005075 -0.001401 0.000329 0.000748 0.002029 0.001331 0.001128 0.000796 -0.003871 -0.003580 -0.002001 -0.004462 -0.000718 0.008244 -0.001203 0.005418 0.002259 -0.001523 -0.000698 0.001043 -0.001131 0.020807 -0.002968 -0.310061 0.001039 -0.003317 0.006361 -0.003783 -0.278967 0.047360 0.000688 0.015850 0.010095 0.001385 0.004960 0.000277 -0.000425 -0.001197 -0.000404 -0.000318 -0.000392 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 0.001485 0.002409 0.001902 -0.000748 -0.003064 0.008452 0.001210 0.006337 0.005774 0.001747 0.000825 -0.000193 -0.000649 0.023489 0.002249 0.513703 -0.009532 -0.006710 -0.002862 -0.005073 0.524004 0.020441 0.001418 -0.003988 0.001193 -0.002061 -0.002960 0.000421 0.000418 -0.000169 -0.000397 -0.000040 -0.000076 0.000700 -0.001384 -0.000758 0.004043 0.008108 -0.010946 0.000600 -0.012839 -0.006781 -0.002254 0.001153 -0.003479 -0.000569 -0.027773 0.000037 -0.162044 -0.006161 -0.005673 -0.005833 -0.001586 -0.219849 0.021809 -0.029101 0.012213 0.006058 0.008660 0.004205 -0.001188 0.000005 0.000143 0.000247 0.000015 0.000021 0.000269 -0.003797 -0.000719 0.003959 0.003565 -0.014940 0.000424 -0.009943 -0.007971 -0.000724 -0.000620 0.001632 0.000038 -0.041674 0.002568 -0.172995 0.012510 0.003499 0.007075 0.005113 -0.241587 -0.015890 0.036991 -0.003903 0.003024 -0.002414 -0.007130 0.000137 0.000118 -0.001134 -0.001259 -0.000198 -0.000213 -0.1336 -0.0102 0.991 0.8474 -0.5197 0.1089 0.5139 0.8543 0.0781 -0.004 3.0E-4 0.0037 -0.153 0.011 0.142 -0.055 0.004 0.051 -0.051 0.004 0.047 1 N 14 0.1493 0.3155 0.9371 0.9431 -0.3303 -0.039 0.2973 0.8896 -0.3468 -0.0051 -0.0023 0.0073 -0.196 -0.087 0.283 -0.07 -0.031 0.101 -0.065 -0.029 0.094 2 N 14 0.7119 -0.1392 0.6884 -0.6234 0.3261 0.7106 0.3234 0.935 -0.1454 -0.0026 -0.0017 0.0043 -0.452 -0.285 0.737 -0.161 -0.102 0.263 -0.151 -0.095 0.246 3 B 11 -0.2992 -0.4476 0.8427 -0.3004 0.8824 0.362 0.9057 0.1448 0.3985 -0.008 0.0018 0.0062 -1.073 0.246 0.827 -0.383 0.088 0.295 -0.358 0.082 0.276 4 C 13 -0.5434 -0.5087 0.6677 -0.3079 0.8608 0.4052 0.7809 -0.0146 0.6244 -0.01 7.0E-4 0.0093 -1.346 0.093 1.253 -0.48 0.033 0.447 -0.449 0.031 0.418 5 C 13 -0.23 0.8568 0.4614 0.8752 -0.0252 0.4832 -0.4257 -0.515 0.7441 -0.014 -0.0108 0.0248 -1.884 -1.45 3.334 -0.672 -0.517 1.19 -0.629 -0.484 1.112 6 C 13 -0.1862 -0.1197 0.9752 -0.5845 0.8113 -0.012 0.7898 0.5722 0.221 -0.0014 -7.0E-4 0.002 -0.731 -0.358 1.089 -0.261 -0.128 0.389 -0.244 -0.119 0.363 7 H 1 0.2122 0.775 0.5953 0.7905 -0.4943 0.3617 -0.5745 -0.3939 0.7175 -0.0121 -0.0091 0.0212 -1.624 -1.215 2.839 -0.579 -0.434 1.013 -0.542 -0.405 0.947 8 C 13 -0.1411 0.83 0.5397 0.8346 -0.1935 0.5157 -0.5324 -0.5232 0.6654 -0.0082 -0.0057 0.014 -4.39 -3.054 7.444 -1.566 -1.09 2.656 -1.464 -1.019 2.483 9 H 1 0.1463 0.5636 0.813 -0.4212 0.7791 -0.4644 0.8951 0.2745 -0.3514 -0.0024 -0.0024 0.0048 -0.326 -0.316 0.642 -0.116 -0.113 0.229 -0.109 -0.105 0.214 10 C 13 -0.2437 0.8546 0.4585 -0.1767 -0.504 0.8454 0.9536 0.125 0.2738 -0.0025 -6.0E-4 0.003 -1.316 -0.304 1.62 -0.469 -0.109 0.578 -0.439 -0.101 0.54 11 H 1 -0.3998 0.7164 -0.5717 0.6096 0.6736 0.4178 -0.6845 0.1815 0.7061 -0.0034 -0.0014 0.0048 -1.832 -0.748 2.58 -0.654 -0.267 0.921 -0.611 -0.249 0.861 12 H 1 0.2208 0.309 0.9251 0.1338 0.9299 -0.3425 0.9661 -0.1994 -0.164 -0.0013 -0.001 0.0023 -0.669 -0.541 1.21 -0.239 -0.193 0.432 -0.223 -0.18 0.404 13 H 1 -0.6324 0.7384 0.234 0.6704 0.3704 0.643 -0.3881 -0.5635 0.7292 -0.0356 -0.0322 0.0678 -1.375 -1.24 2.615 -0.49 -0.442 0.933 -0.459 -0.414 0.872 14 N 14 0.3486 -0.3445 0.8717 0.8999 -0.1372 -0.414 0.2622 0.9287 0.2622 -0.004 -0.0022 0.0062 -2.117 -1.173 3.29 -0.755 -0.419 1.174 -0.706 -0.391 1.097 15 H 1 0.1547 0.1612 0.9747 0.7294 -0.684 -0.0027 0.6663 0.7114 -0.2234 -0.3644 -0.3598 0.7242 -14.054 -13.876 27.929 -5.015 -4.951 9.966 -4.688 -4.628 9.316 16 N 14 0.3272 0.7736 -0.5426 0.8084 0.0682 0.5846 -0.4893 0.6299 0.6031 -0.0131 -0.006 0.0191 -1.756 -0.808 2.564 -0.626 -0.288 0.915 -0.586 -0.27 0.855 17 C 13 0.5222 0.0933 0.8477 0.4046 0.8479 -0.3426 0.7507 -0.5218 -0.4051 -0.0064 -0.0053 0.0117 -3.429 -2.816 6.245 -1.224 -1.005 2.228 -1.144 -0.939 2.083 18 H 1 -0.1411 0.8483 -0.5103 0.9148 0.3087 0.2603 -0.3783 0.4301 0.8197 -0.007 -0.0058 0.0128 -3.743 -3.068 6.811 -1.336 -1.095 2.43 -1.249 -1.023 2.272 19 H 1 -0.3846 -0.4658 0.797 0.8535 0.1495 0.4992 -0.3516 0.8722 0.3401 -0.006 -0.005 0.011 -3.204 -2.649 5.853 -1.143 -0.945 2.089 -1.069 -0.884 1.952 20 H 1 0.7544 -0.6518 0.0777 0.1392 0.2746 0.9514 0.6415 0.707 -0.2979 -0.3871 -0.3808 0.7679 -51.939 -51.106 103.045 -18.533 -18.236 36.769 -17.325 -17.047 34.372 21 C 13 -0.6774 0.688 0.2605 0.6961 0.714 -0.0753 0.2378 -0.1303 0.9625 -0.0513 -0.0036 0.0549 -27.385 -1.907 29.291 -9.772 -0.68 10.452 -9.135 -0.636 9.771 22 H 1 0.7077 -0.3231 0.6283 0.6722 0.5815 -0.4582 -0.2174 0.7466 0.6287 -0.0511 -0.0036 0.0547 -27.27 -1.902 29.172 -9.731 -0.679 10.409 -9.096 -0.635 9.731 23 H 1 0.2842 0.9587 0.0088 0.8437 -0.2458 -0.4773 0.4555 -0.1431 0.8787 -0.0151 -0.0077 0.0228 -2.022 -1.039 3.062 -0.722 -0.371 1.092 -0.675 -0.347 1.021 24 C 13 -0.0807 0.9862 -0.1443 0.9324 0.0235 -0.3607 0.3524 0.1636 0.9214 -0.0072 -0.0058 0.0129 -3.836 -3.073 6.909 -1.369 -1.096 2.465 -1.28 -1.025 2.305 25 H 1 -0.5088 0.4849 0.7113 0.4456 0.8553 -0.2643 0.7366 -0.1825 0.6512 -0.0065 -0.0054 0.0119 -3.443 -2.883 6.326 -1.229 -1.029 2.257 -1.149 -0.962 2.11 26 H 1 0.2281 0.8551 0.4656 0.9175 -0.0288 -0.3967 0.3258 -0.5177 0.7911 -0.0061 -0.0053 0.0114 -3.24 -2.819 6.059 -1.156 -1.006 2.162 -1.081 -0.94 2.021 27 H 1 0.8065 -0.223 0.5475 0.0815 0.9592 0.2706 -0.5856 -0.1736 0.7918 -0.0015 4.0E-4 0.0011 -0.205 0.054 0.151 -0.073 0.019 0.054 -0.068 0.018 0.05 28 C 13 0.7834 -0.3158 0.5353 -0.5315 0.1061 0.8404 0.3222 0.9429 0.0847 -5.0E-4 -4.0E-4 9.0E-4 -0.26 -0.221 0.481 -0.093 -0.079 0.172 -0.087 -0.074 0.16 29 H 1 -0.1168 0.2938 0.9487 0.9911 0.0953 0.0926 -0.0632 0.9511 -0.3023 -0.0016 -8.0E-4 0.0024 -0.21 -0.112 0.322 -0.075 -0.04 0.115 -0.07 -0.037 0.107 30 C 13 -0.3855 0.3765 0.8424 0.9097 0.3075 0.2789 -0.1541 0.8739 -0.461 -0.0011 -0.001 0.0021 -0.576 -0.526 1.102 -0.206 -0.188 0.393 -0.192 -0.176 0.368 31 H 1 0.9996 0.0183 -0.0227 0.02 0.1339 0.9908 -0.0212 0.9908 -0.1335 -8.0E-4 -3.0E-4 0.0012 -0.139 -0.059 0.198 -0.05 -0.021 0.071 -0.046 -0.02 0.066 32 B 11 PT27821.400S Wed Jul 3 13:42:10 2024 -14.51513 -14.45885 -14.40767 -14.40350 -10.36742 -10.36590 -10.34993 -10.33646 -10.33643 -10.31543 -10.31365 -10.29909 -10.29801 -10.29480 -6.84442 -6.82893 -1.09424 -1.03089 -0.97210 -0.93410 -0.93284 -0.88919 -0.80107 -0.79069 -0.76172 -0.75498 -0.70679 -0.66263 -0.65342 -0.64371 -0.60604 -0.60399 -0.57799 -0.56419 -0.56212 -0.55856 -0.55063 -0.54511 -0.53800 -0.49816 -0.49369 -0.47912 -0.47101 -0.46512 -0.45995 -0.45524 -0.45272 -0.45132 -0.44554 -0.42915 -0.40429 -0.38282 -0.37635 -0.36278 -0.33876 -0.32252 -0.26570 -0.20470 -0.00897 0.00172 0.02897 0.08801 0.12429 0.14252 0.16564 0.16975 0.18294 0.18527 0.18888 0.19200 0.19629 0.20366 0.20818 0.21543 0.22438 0.22896 0.23077 0.24296 0.25717 0.26256 0.27132 0.27708 0.28768 0.29887 0.31189 0.31333 0.33010 0.33732 0.34301 0.34694 0.35292 0.36320 0.36586 0.39062 0.40715 0.43143 0.43568 0.44150 0.46841 0.47696 0.48332 0.49708 0.51353 0.51773 0.52218 0.52582 0.53309 0.54355 0.54739 0.56076 0.56719 0.57349 0.57524 0.58649 0.59394 0.60117 0.60380 0.63138 0.64583 0.65335 0.66413 0.68578 0.69264 0.69520 0.70058 0.70558 0.71692 0.72434 0.72747 0.73259 0.74235 0.74636 0.75284 0.75714 0.76103 0.76699 0.76915 0.77642 0.78309 0.78969 0.79527 0.80167 0.81157 0.81742 0.82121 0.82546 0.83082 0.84432 0.86019 0.86866 0.88529 0.90129 0.91694 0.92577 0.93670 0.97300 0.99761 1.01986 1.03258 1.04393 1.06339 1.06732 1.07946 1.09129 1.12028 1.13507 1.15697 1.16840 1.17107 1.19899 1.20424 1.21225 1.23001 1.24308 1.26139 1.27398 1.29384 1.30569 1.30960 1.32806 1.34412 1.35017 1.36537 1.38237 1.39354 1.41089 1.42156 1.43953 1.47536 1.47957 1.49219 1.50972 1.54946 1.56166 1.57014 1.59323 1.62730 1.63234 1.63434 1.65279 1.66641 1.70850 1.71184 1.73037 1.74221 1.75810 1.76901 1.77818 1.78840 1.79828 1.81167 1.81919 1.82644 1.83616 1.83897 1.84540 1.85751 1.86168 1.87760 1.88738 1.89913 1.90461 1.90824 1.90984 1.92368 1.93076 1.93496 1.94195 1.95289 1.98151 1.99856 2.00251 2.01125 2.03216 2.03899 2.04748 2.05546 2.06898 2.08815 2.09629 2.09844 2.11016 2.13309 2.15566 2.18874 2.20829 2.21933 2.23158 2.24623 2.25169 2.27261 2.28299 2.28701 2.33045 2.35970 2.36827 2.37481 2.38409 2.39889 2.41580 2.47136 2.48549 2.48971 2.49858 2.50909 2.51779 2.53578 2.54440 2.57603 2.60701 2.61364 2.64004 2.66778 2.68156 2.70212 2.71570 2.72426 2.74408 2.75620 2.76428 2.77565 2.78803 2.79104 2.79371 2.83425 2.85268 2.90065 2.91526 2.95802 2.96628 2.97861 2.98056 3.00650 3.03058 3.03921 3.05079 3.07387 3.14781 3.16217 3.16325 3.18787 3.21594 3.26202 3.29538 3.31833 3.35646 3.42368 3.49919 3.74348 -14.51458 -14.45334 -14.40763 -14.40351 -10.36748 -10.36601 -10.34994 -10.33625 -10.33615 -10.31559 -10.31390 -10.29909 -10.29478 -10.28956 -6.84442 -6.82892 -1.09346 -1.01798 -0.97205 -0.93402 -0.93225 -0.88892 -0.79954 -0.77743 -0.76116 -0.75467 -0.70655 -0.65417 -0.64810 -0.64364 -0.60570 -0.60389 -0.57736 -0.56145 -0.55873 -0.55035 -0.54706 -0.54288 -0.53006 -0.49767 -0.49360 -0.47849 -0.46967 -0.46187 -0.45910 -0.45258 -0.45206 -0.44595 -0.44531 -0.42873 -0.40214 -0.37668 -0.36917 -0.33890 -0.33017 -0.31999 -0.26545 -0.00899 -0.00056 0.02477 0.07493 0.08816 0.12487 0.14324 0.16631 0.16991 0.18366 0.18689 0.19073 0.19273 0.19738 0.20434 0.20873 0.21657 0.22676 0.23047 0.23310 0.24602 0.25774 0.26395 0.27191 0.27866 0.28871 0.29945 0.31267 0.31356 0.33055 0.33767 0.34350 0.34802 0.35364 0.36544 0.36639 0.39413 0.40890 0.43233 0.43616 0.44174 0.47172 0.47716 0.48391 0.49807 0.51446 0.51819 0.52247 0.52718 0.53475 0.54505 0.54847 0.56225 0.56852 0.57395 0.57879 0.58847 0.59633 0.60567 0.61326 0.63571 0.64656 0.65582 0.66459 0.68733 0.69294 0.69943 0.70186 0.70640 0.71720 0.72498 0.72808 0.73350 0.74454 0.74776 0.75665 0.75973 0.76255 0.76745 0.77043 0.77725 0.78355 0.79073 0.79677 0.80233 0.81306 0.82111 0.82446 0.82914 0.83175 0.84563 0.86196 0.86929 0.88664 0.90249 0.91710 0.92785 0.93722 0.98074 1.00082 1.02484 1.03462 1.04535 1.06523 1.06812 1.08092 1.09500 1.12096 1.13610 1.15933 1.16863 1.17380 1.20034 1.20802 1.21453 1.23104 1.24412 1.26331 1.27628 1.29663 1.30677 1.31039 1.32850 1.35073 1.35449 1.36760 1.38516 1.39419 1.41152 1.42279 1.43966 1.47541 1.47973 1.49254 1.50984 1.55016 1.56439 1.57130 1.59521 1.62789 1.63349 1.63496 1.65783 1.66836 1.70989 1.71463 1.73177 1.74365 1.75879 1.77150 1.77928 1.79269 1.80211 1.81210 1.81954 1.82671 1.83666 1.84040 1.84752 1.85952 1.86420 1.87849 1.88951 1.90020 1.90691 1.90862 1.91775 1.92563 1.93132 1.93803 1.94308 1.95382 1.98225 2.00017 2.00318 2.01133 2.03872 2.04011 2.04821 2.05751 2.06945 2.08860 2.10069 2.10414 2.11233 2.13382 2.15601 2.18926 2.20979 2.22058 2.24657 2.25533 2.26301 2.27388 2.28436 2.28982 2.33087 2.36589 2.37230 2.38182 2.39006 2.40283 2.41795 2.47239 2.48611 2.49076 2.50099 2.50952 2.51828 2.54151 2.54527 2.57614 2.60726 2.61394 2.64035 2.66810 2.68186 2.70307 2.72394 2.73155 2.74527 2.75850 2.76522 2.77655 2.79052 2.79395 2.79911 2.83444 2.85357 2.90795 2.91646 2.96158 2.96694 2.97919 2.98278 3.00841 3.03668 3.04226 3.05661 3.07412 3.15399 3.16345 3.16934 3.18817 3.21612 3.26214 3.30337 3.31847 3.36410 3.42390 3.49923 3.74369 2-A. 9.26042200e-01 -1.48700920e+00 -4.04818534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3538 -3.7796 -1.0289 4.5699 -82.5057 -99.9851 -95.5182 -6.8405 0.1251 2.5640 10.1640 -7.3155 -2.8485 -6.8405 0.1251 2.5640 31.6164 -46.2427 1.5159 21.2575 -31.6199 9.3537 -3.6347 -15.9007 -17.2013 -2.3696 -2240.9464 -2665.6414 -502.6752 -49.8611 41.6521 -9.6157 52.7478 -5.9294 0.1147 -840.5527 -485.9233 -503.6460 22.5292 -16.8735 10.3694 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -659.2518671 0.754258 0. 0.750013 6.221E-9 6.242E-6 -0.6796714,2.5387092,-1.8590378,7.95403,2.5692069,0.2081266 C01 [X(C10H17B2N4)] -1.6858136 -0.2894518 -0.5539663 0.000003789 0.000016133 -0.000001747 0.000014218 -0.000012245 0.000018399 -0.000013602 -0.000021177 -0.000012639 -0.000004131 0.000002023 -0.000000829 -0.000015216 0.000007466 -0.000010995 0.000001653 0.000004705 -0.000003051 0.000005407 -0.000001252 0.000004269 0.000006296 0.000000021 0.000001143 -0.000001282 -0.000008936 0.000000560 -0.000006113 -0.000000744 -0.000001306 0.000000275 0.000000924 0.000000066 0.000000991 0.000003743 -0.000001086 0.000001968 0.000001116 -0.000001190 0.000009827 -0.000001238 0.000006987 0.000002792 0.000014670 -0.000005593 0.000004739 -0.000000612 0.000002691 -0.000001513 0.000007841 -0.000006988 -0.000000357 0.000001356 0.000002364 0.000002180 -0.000006460 -0.000000225 0.000004673 -0.000006877 0.000008727 -0.000007656 0.000004780 0.000000503 -0.000001645 0.000001242 -0.000000985 -0.000001426 0.000000998 -0.000000407 0.000011086 0.000001701 0.000000267 0.000002624 -0.000001649 -0.000001634 0.000000884 -0.000000550 0.000000726 -0.000004209 -0.000002279 -0.000005131 0.000001850 -0.000004415 0.000007054 -0.000004312 -0.000000821 -0.000003596 -0.000007582 0.000007197 0.000000289 0.000000108 -0.000006461 0.000001572 0.000000692 0.000000378 -0.000004746 -0.000007009 -0.000000578 0.000006529 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:.6523,-1.7904,.7323;.1832,.4449,-.5484;-.243,-.617,.4341;-2.0912,-2.3785,.453;-2.4549,-.489,-.8584;-3.3399,-2.8856,.1403;-1.3673,-2.8888,1.0911;-3.7157,-.9492,-1.2267;-2.0143,.4357,-1.2274;-4.1683,-2.1593,-.7194;-3.6528,-3.8421,.5594;-4.3272,-.3484,-1.9002;-5.1555,-2.5401,-.9895;-1.6665,-1.2048,-.0449;-.4744,-.054,1.5083;-2.2429,2.901,.6927;-1.2405,2.9269,1.731;-.8041,3.9358,1.8026;-1.7001,2.6825,2.6987;-.4264,2.2046,1.539;-3.2515,1.967,.7546;-3.5301,1.6123,1.7496;-4.0391,2.0552,.0004;-1.7945,3.3498,-.6051;-2.6527,3.4302,-1.2885;-1.3326,4.346,-.5204;-1.0511,2.6511,-1.0353;1.9112,-1.6749,.5088;2.5592,-2.5318,.781;1.438,.5886,-.7793;1.7395,1.4106,-1.4592;2.5059,-.3853,-.1591;3.6951,-.1713,-.2276; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 93 C1[X(C10H17B2N4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:.6523,-1.7904,.7323;.1832,.4449,-.5484;-.243,-.617,.4341;-2.0912,-2.3785,.453;-2.4549,-.489,-.8584;-3.3399,-2.8856,.1403;-1.3673,-2.8888,1.0911;-3.7157,-.9492,-1.2267;-2.0143,.4357,-1.2274;-4.1683,-2.1593,-.7194;-3.6528,-3.8421,.5594;-4.3272,-.3484,-1.9002;-5.1555,-2.5401,-.9895;-1.6665,-1.2048,-.0449;-.4744,-.054,1.5083;-2.2429,2.901,.6927;-1.2405,2.9269,1.731;-.8041,3.9358,1.8026;-1.7001,2.6825,2.6987;-.4264,2.2046,1.539;-3.2515,1.967,.7546;-3.5301,1.6123,1.7496;-4.0391,2.0552,.0004;-1.7945,3.3498,-.6051;-2.6527,3.4302,-1.2885;-1.3326,4.346,-.5204;-1.0511,2.6511,-1.0353;1.9112,-1.6749,.5088;2.5592,-2.5318,.781;1.438,.5886,-.7793;1.7395,1.4106,-1.4592;2.5059,-.3853,-.1591;3.6951,-.1713,-.2276; 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 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 14 12 1 1 1 12 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 2 0 1 1 1 0 1 1 0 1 1 1 0 1 0 1 3 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_p_TMA.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 2 2 3 3 4 4 4 5 5 5 6 6 8 8 9 10 15 16 16 16 17 17 17 21 21 24 24 24 28 28 30 30 32 3 28 3 30 14 15 6 7 14 8 9 14 10 11 10 12 27 13 20 17 21 24 18 19 20 22 23 25 26 27 29 32 31 32 33 1.5058 1.2838 1.5082 1.2839 1.6129 1.2346 1.3836 1.0916 1.3439 1.3917 1.0887 1.34 1.3974 1.0902 1.388 1.0902 2.4234 1.092 2.2593 1.4434 1.376 1.4446 1.1015 1.0989 1.1051 1.0924 1.094 1.1 1.1014 1.1072 1.1082 1.5694 1.1085 1.5728 1.2102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 5 6 6 8 3 3 4 3 17 17 21 16 16 16 18 18 19 15 16 16 22 16 16 16 25 25 26 9 1 1 29 2 2 31 28 28 30 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 10 10 10 14 14 14 15 16 16 16 17 17 17 17 17 17 20 21 21 21 24 24 24 24 24 24 27 28 28 28 30 30 30 32 32 32 28 30 2 14 15 14 15 15 7 14 14 9 14 14 10 11 11 10 12 12 27 8 13 13 4 5 5 20 21 24 24 18 19 20 19 20 20 17 22 23 23 25 26 27 26 27 27 24 29 32 32 31 32 32 30 33 33 118.586 118.1751 120.6404 107.4331 107.1282 108.2108 107.3792 105.0205 124.0109 121.4394 114.5357 123.9 121.1333 114.9163 118.919 119.5825 121.4962 119.1414 119.3035 121.5535 155.5627 118.9907 120.4526 120.5566 119.1551 120.3272 120.3644 117.6278 119.2677 115.1568 118.604 109.7755 109.8162 112.0199 108.19 108.5453 108.4017 129.799 116.6353 116.2308 118.0617 109.793 110.0006 111.1867 107.9921 109.1861 108.6134 109.9283 117.4568 121.3057 121.2184 117.3339 121.5582 121.0842 114.7951 122.7982 122.3748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 28 28 28 3 3 30 30 30 3 3 1 1 2 2 15 15 1 2 14 7 7 14 14 6 6 7 7 9 9 14 14 8 14 8 8 9 9 4 4 11 11 5 5 12 12 5 3 21 21 21 24 24 24 17 17 24 24 17 17 17 21 21 21 16 18 19 16 25 26 1 1 29 29 2 2 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 24 24 24 28 28 28 28 30 30 30 30 3 3 3 28 28 3 3 3 30 30 14 14 14 14 14 14 15 15 15 6 6 6 6 14 14 14 14 8 8 8 8 9 9 14 14 14 14 10 10 10 10 10 10 10 10 27 20 17 17 17 17 17 17 21 21 21 21 24 24 24 24 24 24 20 20 20 27 27 27 32 32 32 32 32 32 32 32 2 14 15 29 32 1 14 15 31 32 4 5 4 5 4 5 20 20 20 10 11 10 11 3 5 3 5 10 12 10 12 27 27 3 4 3 4 8 13 8 13 6 13 6 13 24 17 18 19 20 18 19 20 22 23 22 23 25 26 27 25 26 27 15 15 15 9 9 9 30 33 30 33 28 33 28 33 22.55 147.0719 -100.5311 177.0882 -4.483 -22.8572 -147.0131 100.1039 -176.6029 5.151 31.2877 -153.1959 163.0207 -21.4629 -82.5326 92.9838 137.7896 6.8498 -108.1763 -178.171 1.2858 0.3932 179.85 175.8817 0.367 -5.4266 179.0587 178.5054 -1.9507 1.2209 -179.2352 120.75 -61.8128 -176.6468 -1.185 5.8383 -178.6999 -0.3336 179.4996 -179.7796 0.0536 -0.4444 179.7225 -179.9777 0.1892 -62.8047 115.2521 -154.9538 -36.1266 84.383 54.6425 173.4697 -66.0207 27.5521 174.0441 176.9425 -36.5655 -172.0156 -53.308 67.0481 37.3731 156.0808 -83.5631 -66.6338 171.9921 54.694 58.3979 -62.8943 179.5703 -11.7487 170.2633 166.621 -11.367 11.3798 -170.6227 -166.8009 11.1966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00037 0.00074 0.00115 0.00192 0.00210 0.00219 0.00298 0.00342 0.00551 0.00735 0.00939 0.01065 0.01397 0.01506 0.01685 0.01768 0.02073 0.02272 0.02325 0.02458 0.02569 0.02723 0.02888 0.02968 0.03164 0.03549 0.03755 0.04436 0.04727 0.04873 0.05254 0.05441 0.05467 0.06079 0.07862 0.07974 0.09439 0.10009 0.10731 0.11057 0.11264 0.11427 0.11685 0.12043 0.12254 0.12373 0.12857 0.13147 0.13508 0.13936 0.14919 0.15707 0.15960 0.17766 0.18032 0.18493 0.19362 0.19697 0.20018 0.20815 0.21055 0.21547 0.22811 0.24072 0.24705 0.26388 0.28283 0.29255 0.31674 0.31899 0.32199 0.32865 0.33805 0.33869 0.34471 0.34758 0.35917 0.36278 0.36591 0.36615 0.36923 0.37027 0.37081 0.38175 0.38661 0.43495 0.45519 0.49536 0.50801 0.52178 0.56426 0.63448 0.72428 Angle between quadratic step and forces= 75.69 degrees. 1 2 3 0.00211500 0.00000410 0.00000000 0.00000213 0.00000042 0.00000042 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 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.84556 2.42602 2.85013 2.42618 3.04790 2.33311 2.61457 2.06277 2.53957 2.62996 2.05743 2.53225 2.64069 2.06014 2.62298 2.06017 4.57948 2.06359 4.26953 2.72757 2.60031 2.72998 2.08155 2.07662 2.08835 2.06442 2.06745 2.07870 2.08127 2.09229 2.09424 2.96571 2.09477 2.97217 2.28700 2.06972 2.06254 2.10557 1.87506 1.86974 1.88864 1.87412 1.83295 2.16440 2.11952 1.99902 2.16246 2.11418 2.00567 2.07553 2.08711 2.12051 2.07941 2.08224 2.12151 2.71508 2.07678 2.10229 2.10411 2.07965 2.10011 2.10075 2.05299 2.08161 2.00987 2.07003 1.91594 1.91665 1.95512 1.88827 1.89447 1.89197 2.26542 2.03567 2.02861 2.06057 1.91625 1.91987 1.94057 1.88482 1.90566 1.89566 1.91861 2.05001 2.11718 2.11566 2.04786 2.12159 2.11332 2.00355 2.14323 2.13584 0.39357 2.56689 -1.75460 3.09077 -0.07824 -0.39893 -2.56586 1.74714 -3.08230 0.08990 0.54607 -2.67377 2.84525 -0.37460 -1.44047 1.62287 2.40488 0.11955 -1.88803 -3.10967 0.02244 0.00686 3.13897 3.06971 0.00641 -0.09471 3.12516 3.11551 -0.03405 0.02131 -3.12824 2.10749 -1.07884 -3.08307 -0.02068 0.10190 -3.11890 -0.00582 3.13286 -3.13775 0.00094 -0.00776 3.13675 -3.14120 0.00330 -1.09615 2.01153 -2.70445 -0.63053 1.47276 0.95369 3.02762 -1.15228 0.48088 3.03764 3.08823 -0.63819 -3.00224 -0.93040 1.17021 0.65228 2.72412 -1.45845 -1.16298 3.00183 0.95459 1.01923 -1.09771 3.13409 -0.20505 2.97166 2.90809 -0.19839 0.19861 -2.97793 -2.91123 0.19542 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00001 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 -0.00000 -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 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00007 -0.00003 -0.00005 -0.00001 -0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00170 -0.00001 -0.00414 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00004 -0.00010 0.00008 0.00009 0.00008 -0.00015 0.00001 0.00006 -0.00001 -0.00005 -0.00004 0.00000 0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00045 -0.00001 0.00001 0.00001 -0.00007 0.00008 0.00000 0.00210 0.00004 0.00011 0.00002 0.00005 -0.00002 0.00009 0.00001 0.00002 -0.00014 0.00227 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 0.00004 -0.00000 -0.00003 0.00008 0.00042 0.00001 -0.00006 0.00004 0.00003 -0.00007 0.00004 -0.00006 0.00002 0.00005 0.00026 0.00038 0.00046 0.00019 0.00032 -0.00035 -0.00046 -0.00044 -0.00004 -0.00016 -0.00034 -0.00030 -0.00035 -0.00031 -0.00048 -0.00044 0.00036 0.00053 0.00049 -0.00004 -0.00001 -0.00007 -0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00002 0.00003 -0.00014 -0.00013 0.00391 0.00406 0.00008 0.00011 -0.00007 -0.00003 0.00004 0.00003 -0.00000 -0.00000 0.00007 0.00007 0.00005 0.00006 -0.00497 -0.00292 0.00062 0.00065 0.00051 0.00029 0.00032 0.00018 0.00024 0.00011 0.00060 0.00048 0.00095 0.00090 0.00099 0.00063 0.00057 0.00066 0.00089 0.00077 0.00082 -0.00098 -0.00094 -0.00096 -0.00078 -0.00107 -0.00065 -0.00095 0.00070 0.00099 0.00058 0.00087 -0.00004 -0.00001 -0.00007 -0.00003 -0.00005 -0.00001 -0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00170 -0.00001 -0.00414 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00004 -0.00010 0.00008 0.00009 0.00008 -0.00015 0.00001 0.00006 -0.00001 -0.00005 -0.00004 0.00000 0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00045 -0.00001 0.00001 0.00001 -0.00007 0.00008 0.00000 0.00210 0.00004 0.00011 0.00002 0.00005 -0.00002 0.00008 0.00001 0.00002 -0.00014 0.00227 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 0.00004 -0.00000 -0.00003 0.00008 0.00042 0.00001 -0.00006 0.00004 0.00003 -0.00007 0.00004 -0.00006 0.00002 0.00005 0.00026 0.00038 0.00047 0.00019 0.00032 -0.00035 -0.00046 -0.00044 -0.00004 -0.00016 -0.00034 -0.00030 -0.00035 -0.00031 -0.00048 -0.00044 0.00036 0.00053 0.00049 -0.00004 -0.00001 -0.00007 -0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00002 0.00003 -0.00014 -0.00013 0.00391 0.00406 0.00008 0.00011 -0.00007 -0.00003 0.00004 0.00003 -0.00000 -0.00000 0.00007 0.00007 0.00005 0.00006 -0.00497 -0.00292 0.00062 0.00065 0.00051 0.00029 0.00032 0.00018 0.00024 0.00011 0.00060 0.00048 0.00095 0.00090 0.00099 0.00063 0.00057 0.00066 0.00089 0.00077 0.00082 -0.00098 -0.00094 -0.00096 -0.00078 -0.00107 -0.00065 -0.00095 0.00070 0.00099 0.00058 0.00087 2.84552 2.42600 2.85006 2.42615 3.04785 2.33310 2.61457 2.06279 2.53958 2.62992 2.05740 2.53227 2.64068 2.06014 2.62300 2.06018 4.58117 2.06359 4.26539 2.72755 2.60031 2.73002 2.08155 2.07663 2.08838 2.06442 2.06746 2.07871 2.08126 2.09228 2.09422 2.96573 2.09475 2.97215 2.28696 2.06972 2.06258 2.10547 1.87514 1.86982 1.88872 1.87397 1.83296 2.16446 2.11950 1.99898 2.16242 2.11418 2.00571 2.07555 2.08709 2.12051 2.07942 2.08220 2.12153 2.71463 2.07677 2.10230 2.10412 2.07957 2.10018 2.10075 2.05509 2.08165 2.00997 2.07005 1.91599 1.91663 1.95520 1.88828 1.89449 1.89182 2.26769 2.03566 2.02859 2.06053 1.91621 1.91982 1.94061 1.88481 1.90563 1.89574 1.91903 2.05002 2.11713 2.11570 2.04789 2.12152 2.11336 2.00349 2.14325 2.13590 0.39384 2.56727 -1.75413 3.09096 -0.07793 -0.39929 -2.56633 1.74670 -3.08234 0.08974 0.54573 -2.67408 2.84489 -0.37491 -1.44094 1.62243 2.40524 0.12008 -1.88754 -3.10971 0.02243 0.00679 3.13894 3.06975 0.00640 -0.09470 3.12514 3.11552 -0.03402 0.02117 -3.12837 2.11140 -1.07477 -3.08299 -0.02057 0.10183 -3.11893 -0.00579 3.13289 -3.13775 0.00093 -0.00769 3.13682 -3.14115 0.00336 -1.10112 2.00861 -2.70384 -0.62988 1.47327 0.95398 3.02794 -1.15210 0.48112 3.03776 3.08883 -0.63771 -3.00129 -0.92950 1.17120 0.65291 2.72469 -1.45779 -1.16209 3.00259 0.95542 1.01826 -1.09865 3.13313 -0.20583 2.97058 2.90743 -0.19934 0.19931 -2.97694 -2.91065 0.19628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.009208 0.002115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.318613e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 325 A 309 A 309 519 325 58 57 1031.1298734516 33 33 33 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 -0.0241472051 0.000000 2.618607 0.000000 1.505805 1.508225 0.000000 2.819748 3.761373 2.553294 0.000000 3.725456 2.815717 2.565075 2.328573 0.000000 4.181893 4.896901 3.850217 1.383571 2.743035 0.000000 2.326805 4.025629 2.618526 1.091568 3.277512 2.189823 0.000000 4.860517 4.195833 3.863692 2.739188 1.391714 2.399883 3.827359 0.000000 3.988350 2.300072 2.646949 3.278624 1.088746 3.828677 4.104367 2.193729 0.000000 5.047974 5.074170 4.372348 2.395170 2.396841 1.397391 3.414004 1.388022 3.410524 0.000000 4.772168 5.858448 4.695114 2.142900 3.832550 1.090179 2.532790 3.400469 4.917009 2.175541 0.000000 5.814231 4.775023 4.711901 3.828642 2.147226 3.402278 4.915486 1.090197 2.533170 2.167683 4.325563 0.000000 6.103885 6.132438 5.464212 3.390675 3.393679 2.166096 4.335972 2.158760 4.333432 1.092007 2.520431 2.513707 0.000000 2.514766 2.529140 1.612877 1.343882 1.340008 2.379065 2.053256 2.379269 2.051893 2.761348 3.356531 3.354802 3.853346 0.000000 2.210613 2.216178 1.234629 3.021754 3.116514 4.254508 3.001219 4.334418 3.177256 4.799957 5.035127 5.152503 5.859342 2.271087 0.000000 5.512997 3.668633 4.054954 5.287118 3.734037 5.915553 5.869135 4.547258 3.133214 5.595353 6.890246 4.650417 6.396750 4.211152 3.538999 0.000000 5.180085 3.658273 3.903337 5.523066 4.455099 6.381494 5.852155 5.467955 3.944229 6.359690 7.280907 5.782789 7.253671 4.517316 3.085818 1.443366 0.000000 6.004640 4.322967 4.786958 6.583900 5.420725 7.464902 6.884588 6.443330 4.784965 7.404565 8.375909 6.669079 8.286507 5.530104 4.014146 2.091039 1.101506 0.000000 5.422874 4.370102 4.258888 5.550634 4.825024 6.343369 5.808105 5.714939 4.534455 6.420121 7.138623 6.102267 7.267546 4.758102 3.226114 2.089567 1.098902 1.782311 0.000000 4.216024 2.797459 3.035784 4.995607 4.137397 6.029577 5.198910 5.330584 3.647434 6.176243 6.923328 5.793306 7.160283 3.958637 2.259337 2.121474 1.105109 1.791342 1.787616 0.000000 5.418355 3.976430 3.978799 4.507848 3.044365 4.892170 5.219392 3.556044 2.793547 4.476562 5.826266 3.683229 5.194307 3.634795 3.516342 1.376024 2.432843 3.311157 2.588091 2.941565 0.000000 5.486858 4.520211 4.183893 4.435917 3.517444 4.780871 5.036908 3.931110 3.541772 4.552729 5.584052 4.219000 5.233143 3.824766 3.488817 2.105872 2.640260 3.582246 2.322741 3.166720 1.092442 0.000000 6.110157 4.552182 4.662531 4.863832 3.117694 4.992007 5.724593 3.261433 2.868813 4.277472 5.936356 3.077741 4.831424 4.032219 4.407883 2.102655 3.403951 4.153242 3.625640 3.929533 1.094048 1.874794 0.000000 5.847841 3.514648 4.384338 5.832762 3.903415 6.467178 6.479135 4.749600 2.987906 5.999848 7.518862 4.665683 6.792242 4.590669 4.218382 1.444645 2.437845 2.668572 3.371913 2.789346 2.425663 3.402364 2.661012 0.000000 6.500894 4.183556 5.015352 6.090075 3.947682 6.511756 6.873407 4.506973 3.062420 5.819213 7.569774 4.178032 6.480522 4.899174 4.970541 2.091223 3.371140 3.636961 4.167041 3.801736 2.583306 3.647499 2.339606 1.100000 0.000000 6.570013 4.185347 5.170086 6.836837 4.975073 7.534091 7.412168 5.849561 4.031802 7.099298 8.578763 5.736660 7.890041 5.581121 4.920574 2.094846 2.662880 2.417394 3.642143 3.106117 3.311700 4.177941 3.583879 1.101359 1.780848 0.000000 5.074723 2.574420 3.673197 5.347299 3.444143 6.105379 5.942324 4.483136 2.423354 5.740772 7.174513 4.525250 6.617859 4.028280 3.757613 2.114006 2.786441 3.124911 3.790162 2.686407 2.917781 3.870419 3.218067 1.107194 1.798994 1.793684 0.000000 1.283792 2.932148 2.401145 4.064205 4.726404 5.401506 3.544178 5.932984 4.783188 6.221229 5.971401 6.817693 7.275421 3.650719 3.052500 6.183019 5.710017 6.366086 6.068357 4.645123 6.322813 6.477135 7.041228 6.341997 7.079700 6.916191 5.465697 0.000000 2.046524 4.034033 3.411622 4.664533 5.657054 5.944408 3.954909 6.775652 5.810050 6.902873 6.352598 7.705771 7.915282 4.505535 3.983883 7.251416 6.718459 7.361025 7.000591 5.649977 7.348759 7.429067 8.073889 7.447735 8.184870 8.008995 6.572295 1.108222 0.000000 2.926128 1.283877 2.398263 4.772631 4.040093 5.978682 4.843594 5.396757 3.484608 6.243815 6.880409 5.947425 7.301153 3.659705 3.050142 4.589420 4.352409 4.785037 5.131171 3.385604 5.122889 5.667888 5.723391 4.254763 5.006746 4.675591 3.242616 2.647077 3.664528 0.000000 4.028806 2.045507 3.409723 5.717411 4.643613 6.842288 5.885657 5.948263 3.885311 6.942206 7.793803 6.331995 7.960521 4.521218 3.981521 4.765694 4.621372 4.846228 5.544140 3.783035 5.488248 6.173003 5.994882 4.120567 4.837343 4.351570 3.083183 3.663746 4.607889 1.108504 0.000000 2.490957 2.497139 2.821732 5.047923 5.010976 6.365176 4.778320 6.337646 4.716757 6.928670 7.099015 7.051564 8.001874 4.253672 3.431091 5.837512 5.345925 5.785861 5.938813 4.264988 6.286182 6.638293 6.987051 5.713417 6.514984 6.103292 4.758096 1.569388 2.343934 1.572805 2.345802 0.000000 3.577894 3.579963 4.018106 6.230303 6.190488 7.549484 5.895027 7.518177 5.828030 8.125730 8.251423 8.196775 9.193741 5.463362 4.517956 6.748798 6.147814 6.421305 6.768783 5.074778 7.334355 7.700277 8.051576 6.532741 7.375090 6.765397 5.580778 2.446483 2.806948 2.444747 2.800695 1.210226 0.000000 C10H17B2N4(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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:.903,2.466,.6912;-.8684,1.1804,-.7462;.1625,1.1989,.3545;2.4514,.1096,.661;.9672,-.9544,-.7837;3.3986,-.8832,.4841;2.5998,.9903,1.2887;1.8811,-1.9772,-1.0191;-.0078,-.8889,-1.2637;3.1105,-1.9465,-.3755;4.3525,-.8164,1.0076;1.6127,-2.7869,-1.698;3.8432,-2.7395,-.5399;1.2646,.0663,.0319;-.3948,.8178,1.3882;-2.4248,-1.9222,.4415;-2.9164,-.9609,1.3994;-4.0158,-.9144,1.35;-2.6313,-1.2681,2.4153;-2.5131,.0513,1.2149;-1.2067,-2.5246,.6576;-.8862,-2.6224,1.6974;-.9279,-3.3169,-.0436;-2.8599,-1.7104,-.9197;-2.5566,-2.5633,-1.5447;-3.9581,-1.6351,-.9567;-2.4276,-.7809,-1.3379;.374,3.5906,.3694;.9108,4.5124,.6698;-1.4214,2.2907,-1.0776;-2.2181,2.2527,-1.8474;-.9622,3.6582,-.4509;-1.5748,4.6878,-.6225; 0.5055428 0.4988657 0.2902519 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= 325 325 325 325 325 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -659.251867075535 -659.251867076 1 0.7543 6.519452467580e+02 -3.589900284707e+03 1.247597444627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644496 LenY= 1572538430 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. 0.7543 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9940 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.85D+02 5.01D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 2.03D+01 1.13D+00. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 5.89D-01 1.12D-01. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 9.65D-03 1.00D-02. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 1.07D-04 1.47D-03. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 1.22D-06 8.19D-05. 99 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 1.13D-08 7.22D-06. 61 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 9.82D-11 7.80D-07. 8 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 8.79D-13 5.98D-08. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 8.70D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 765 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.806 -17.801 193.224 15.469 5.291 120.880 190.589 -21.576 195.784 22.084 8.433 144.844 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 N N B C C C H C H C H H H N H N C H H H C H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 11 1 -0.00041 0.00422 0.00046 -0.00281 0.00838 0.00376 0.00009 0.00369 0.00113 -0.00102 -0.00036 -0.00023 -0.00003 0.00922 -0.00002 0.09216 -0.00914 0.00167 0.00112 0.00607 0.17774 -0.00639 -0.00439 -0.00422 0.00143 0.00089 0.00592 0.00025 -0.00002 -0.00010 -0.00000 -0.00000 -0.00000 -0.13106 1.36261 0.66299 -3.15747 9.42595 4.22552 0.41051 4.15194 5.05414 -1.14794 -1.61519 -1.04644 -0.11970 2.98019 -0.07998 29.77625 -10.27985 7.46765 5.00908 27.14190 199.81579 -28.55811 -19.63618 -4.74020 6.39303 3.95628 26.44761 0.27887 -0.08814 -0.11133 -0.02079 -0.00486 -0.00875 -0.04677 0.48621 0.23657 -1.12666 3.36341 1.50777 0.14648 1.48151 1.80344 -0.40961 -0.57634 -0.37340 -0.04271 1.06340 -0.02854 10.62491 -3.66810 2.66464 1.78736 9.68490 71.29924 -10.19024 -7.00668 -1.69142 2.28119 1.41170 9.43716 0.09951 -0.03145 -0.03972 -0.00742 -0.00173 -0.00312 -0.04372 0.45452 0.22115 -1.05322 3.14416 1.40948 0.13693 1.38494 1.68588 -0.38291 -0.53877 -0.34906 -0.03993 0.99408 -0.02668 9.93229 -3.42899 2.49094 1.67085 9.05356 66.65137 -9.52596 -6.54992 -1.58116 2.13249 1.31967 8.82197 0.09302 -0.02940 -0.03713 -0.00694 -0.00162 -0.00292 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 0.001107 -0.001480 -0.001535 0.004507 0.002798 -0.004516 0.000996 0.000780 -0.000196 0.003363 0.002597 0.001196 0.002037 -0.018490 -0.001838 0.121355 -0.000761 0.003980 -0.003125 -0.003149 0.088295 -0.022179 -0.024626 -0.001997 -0.003445 0.003690 -0.003558 -0.000606 -0.000323 -0.000832 -0.000928 -0.000811 -0.000404 0.002764 0.005059 0.003536 -0.000046 -0.002080 -0.003728 0.000207 -0.006198 -0.002063 -0.001840 -0.001898 -0.002239 -0.000906 -0.002317 0.004806 0.188706 -0.000278 -0.000664 -0.003235 0.006932 0.190672 -0.025181 0.023938 -0.013853 -0.006650 -0.005075 -0.001401 0.000329 0.000748 0.002029 0.001331 0.001128 0.000796 -0.003870 -0.003579 -0.002001 -0.004462 -0.000718 0.008244 -0.001203 0.005418 0.002259 -0.001523 -0.000698 0.001043 -0.001131 0.020807 -0.002968 -0.310062 0.001039 -0.003317 0.006361 -0.003783 -0.278967 0.047360 0.000688 0.015850 0.010095 0.001385 0.004960 0.000277 -0.000425 -0.001197 -0.000404 -0.000318 -0.000392 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 0.001485 0.002409 0.001902 -0.000748 -0.003064 0.008452 0.001210 0.006337 0.005774 0.001746 0.000825 -0.000193 -0.000649 0.023490 0.002249 0.513703 -0.009532 -0.006710 -0.002862 -0.005073 0.524004 0.020441 0.001418 -0.003988 0.001193 -0.002061 -0.002960 0.000421 0.000418 -0.000169 -0.000397 -0.000040 -0.000076 0.000700 -0.001384 -0.000758 0.004043 0.008108 -0.010946 0.000600 -0.012840 -0.006781 -0.002254 0.001153 -0.003479 -0.000569 -0.027773 0.000037 -0.162044 -0.006161 -0.005673 -0.005833 -0.001586 -0.219849 0.021809 -0.029101 0.012213 0.006058 0.008660 0.004205 -0.001188 0.000005 0.000143 0.000247 0.000015 0.000021 0.000269 -0.003796 -0.000719 0.003959 0.003565 -0.014940 0.000424 -0.009943 -0.007971 -0.000724 -0.000620 0.001632 0.000038 -0.041674 0.002568 -0.172995 0.012510 0.003499 0.007075 0.005113 -0.241587 -0.015890 0.036991 -0.003903 0.003024 -0.002414 -0.007130 0.000137 0.000118 -0.001134 -0.001259 -0.000198 -0.000213 -0.1337 -0.0102 0.991 0.8474 -0.5197 0.109 0.5139 0.8543 0.0781 -0.004 3.0E-4 0.0037 -0.153 0.011 0.142 -0.055 0.004 0.051 -0.051 0.004 0.047 1 N 14 0.1493 0.3155 0.9371 0.9431 -0.3303 -0.0391 0.2972 0.8896 -0.3468 -0.0051 -0.0023 0.0073 -0.196 -0.087 0.283 -0.07 -0.031 0.101 -0.065 -0.029 0.094 2 N 14 0.7119 -0.1392 0.6884 -0.6234 0.3261 0.7106 0.3234 0.935 -0.1454 -0.0026 -0.0017 0.0043 -0.452 -0.285 0.737 -0.161 -0.102 0.263 -0.151 -0.095 0.246 3 B 11 -0.2992 -0.4476 0.8427 -0.3004 0.8824 0.362 0.9057 0.1448 0.3985 -0.008 0.0018 0.0062 -1.073 0.246 0.827 -0.383 0.088 0.295 -0.358 0.082 0.276 4 C 13 -0.5434 -0.5087 0.6677 -0.3079 0.8608 0.4052 0.7809 -0.0146 0.6244 -0.01 7.0E-4 0.0093 -1.346 0.093 1.253 -0.48 0.033 0.447 -0.449 0.031 0.418 5 C 13 -0.23 0.8568 0.4614 0.8752 -0.0252 0.4832 -0.4257 -0.515 0.7441 -0.014 -0.0108 0.0248 -1.884 -1.45 3.334 -0.672 -0.517 1.19 -0.629 -0.484 1.112 6 C 13 -0.1862 -0.1197 0.9752 -0.5845 0.8113 -0.012 0.7898 0.5722 0.221 -0.0014 -7.0E-4 0.002 -0.731 -0.358 1.089 -0.261 -0.128 0.389 -0.244 -0.119 0.363 7 H 1 0.2122 0.775 0.5953 0.7905 -0.4943 0.3617 -0.5745 -0.3939 0.7175 -0.0121 -0.0091 0.0212 -1.624 -1.215 2.839 -0.579 -0.434 1.013 -0.542 -0.405 0.947 8 C 13 -0.1411 0.83 0.5397 0.8346 -0.1935 0.5157 -0.5324 -0.5232 0.6654 -0.0082 -0.0057 0.014 -4.39 -3.054 7.444 -1.566 -1.09 2.656 -1.464 -1.019 2.483 9 H 1 0.1467 0.5629 0.8134 -0.421 0.7797 -0.4636 0.8951 0.2744 -0.3514 -0.0024 -0.0024 0.0048 -0.326 -0.316 0.642 -0.116 -0.113 0.229 -0.109 -0.105 0.214 10 C 13 -0.2437 0.8546 0.4585 -0.1767 -0.504 0.8454 0.9536 0.125 0.2738 -0.0025 -6.0E-4 0.003 -1.316 -0.304 1.62 -0.469 -0.109 0.578 -0.439 -0.101 0.54 11 H 1 -0.3998 0.7164 -0.5717 0.6096 0.6736 0.4178 -0.6845 0.1815 0.7061 -0.0034 -0.0014 0.0048 -1.832 -0.748 2.58 -0.654 -0.267 0.921 -0.611 -0.249 0.861 12 H 1 0.2208 0.309 0.9251 0.1338 0.9299 -0.3425 0.9661 -0.1994 -0.164 -0.0013 -0.001 0.0023 -0.669 -0.541 1.21 -0.239 -0.193 0.432 -0.223 -0.18 0.404 13 H 1 -0.6324 0.7384 0.234 0.6704 0.3704 0.643 -0.3881 -0.5635 0.7292 -0.0356 -0.0322 0.0678 -1.375 -1.24 2.615 -0.49 -0.442 0.933 -0.459 -0.414 0.872 14 N 14 0.3486 -0.3445 0.8717 0.8999 -0.1372 -0.414 0.2622 0.9287 0.2622 -0.004 -0.0022 0.0062 -2.117 -1.173 3.29 -0.755 -0.419 1.174 -0.706 -0.391 1.097 15 H 1 0.1547 0.1612 0.9747 0.7294 -0.684 -0.0027 0.6663 0.7114 -0.2234 -0.3644 -0.3598 0.7242 -14.054 -13.876 27.929 -5.015 -4.951 9.966 -4.688 -4.628 9.316 16 N 14 0.3272 0.7736 -0.5426 0.8084 0.0682 0.5846 -0.4893 0.6299 0.6031 -0.0131 -0.006 0.0191 -1.756 -0.808 2.564 -0.626 -0.288 0.915 -0.586 -0.27 0.855 17 C 13 0.5222 0.0933 0.8477 0.4046 0.8479 -0.3426 0.7507 -0.5218 -0.4051 -0.0064 -0.0053 0.0117 -3.429 -2.816 6.245 -1.224 -1.005 2.228 -1.144 -0.939 2.083 18 H 1 -0.1411 0.8483 -0.5103 0.9148 0.3087 0.2603 -0.3783 0.4301 0.8197 -0.007 -0.0058 0.0128 -3.743 -3.068 6.811 -1.336 -1.095 2.43 -1.249 -1.023 2.272 19 H 1 -0.3846 -0.4658 0.797 0.8535 0.1495 0.4992 -0.3516 0.8722 0.3401 -0.006 -0.005 0.011 -3.204 -2.649 5.853 -1.143 -0.945 2.089 -1.069 -0.884 1.952 20 H 1 0.7544 -0.6518 0.0777 0.1392 0.2746 0.9514 0.6415 0.707 -0.2979 -0.3871 -0.3808 0.7679 -51.939 -51.106 103.045 -18.533 -18.236 36.769 -17.325 -17.047 34.372 21 C 13 -0.6774 0.688 0.2605 0.6961 0.714 -0.0753 0.2378 -0.1303 0.9625 -0.0513 -0.0036 0.0549 -27.385 -1.907 29.291 -9.772 -0.68 10.452 -9.135 -0.636 9.771 22 H 1 0.7077 -0.3231 0.6283 0.6722 0.5815 -0.4582 -0.2174 0.7466 0.6287 -0.0511 -0.0036 0.0547 -27.27 -1.902 29.172 -9.731 -0.679 10.409 -9.096 -0.635 9.731 23 H 1 0.2842 0.9587 0.0088 0.8437 -0.2458 -0.4773 0.4555 -0.1431 0.8787 -0.0151 -0.0077 0.0228 -2.022 -1.039 3.062 -0.722 -0.371 1.092 -0.675 -0.347 1.021 24 C 13 -0.0807 0.9862 -0.1443 0.9324 0.0235 -0.3607 0.3524 0.1636 0.9214 -0.0072 -0.0058 0.0129 -3.836 -3.073 6.909 -1.369 -1.096 2.465 -1.28 -1.025 2.305 25 H 1 -0.5088 0.4849 0.7113 0.4456 0.8553 -0.2643 0.7366 -0.1825 0.6512 -0.0065 -0.0054 0.0119 -3.443 -2.883 6.326 -1.229 -1.029 2.257 -1.149 -0.962 2.11 26 H 1 0.2281 0.8551 0.4656 0.9175 -0.0288 -0.3967 0.3258 -0.5177 0.7911 -0.0061 -0.0053 0.0114 -3.24 -2.819 6.059 -1.156 -1.006 2.162 -1.081 -0.94 2.021 27 H 1 0.8065 -0.223 0.5475 0.0815 0.9592 0.2706 -0.5855 -0.1736 0.7918 -0.0015 4.0E-4 0.0011 -0.205 0.054 0.151 -0.073 0.019 0.054 -0.068 0.018 0.05 28 C 13 0.7834 -0.3158 0.5353 -0.5315 0.1061 0.8404 0.3222 0.9429 0.0847 -5.0E-4 -4.0E-4 9.0E-4 -0.26 -0.221 0.481 -0.093 -0.079 0.172 -0.087 -0.074 0.16 29 H 1 -0.1168 0.2938 0.9487 0.9911 0.0953 0.0925 -0.0632 0.9511 -0.3023 -0.0016 -8.0E-4 0.0024 -0.21 -0.112 0.322 -0.075 -0.04 0.115 -0.07 -0.037 0.107 30 C 13 -0.3855 0.3765 0.8424 0.9098 0.3075 0.2789 -0.1541 0.8739 -0.461 -0.0011 -0.001 0.0021 -0.576 -0.526 1.102 -0.206 -0.188 0.393 -0.192 -0.176 0.368 31 H 1 0.9996 0.0183 -0.0226 0.02 0.1339 0.9908 -0.0212 0.9908 -0.1335 -8.0E-4 -3.0E-4 0.0012 -0.139 -0.059 0.198 -0.05 -0.021 0.071 -0.046 -0.02 0.066 32 B 11 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT5684.700S Wed Jul 3 13:50:17 2024 -14.51513 -14.45885 -14.40767 -14.40350 -10.36742 -10.36590 -10.34993 -10.33646 -10.33643 -10.31543 -10.31365 -10.29909 -10.29801 -10.29480 -6.84442 -6.82893 -1.09424 -1.03089 -0.97210 -0.93410 -0.93284 -0.88919 -0.80107 -0.79069 -0.76172 -0.75498 -0.70679 -0.66263 -0.65342 -0.64371 -0.60604 -0.60399 -0.57799 -0.56419 -0.56212 -0.55856 -0.55063 -0.54511 -0.53800 -0.49816 -0.49369 -0.47912 -0.47101 -0.46512 -0.45995 -0.45524 -0.45272 -0.45132 -0.44554 -0.42915 -0.40429 -0.38282 -0.37635 -0.36278 -0.33876 -0.32252 -0.26570 -0.20470 -0.00897 0.00172 0.02897 0.08801 0.12429 0.14252 0.16564 0.16975 0.18294 0.18527 0.18888 0.19200 0.19629 0.20366 0.20818 0.21543 0.22438 0.22896 0.23077 0.24296 0.25717 0.26256 0.27132 0.27708 0.28768 0.29887 0.31189 0.31333 0.33010 0.33732 0.34301 0.34694 0.35292 0.36320 0.36586 0.39062 0.40715 0.43143 0.43568 0.44150 0.46841 0.47696 0.48332 0.49708 0.51353 0.51773 0.52218 0.52582 0.53309 0.54355 0.54739 0.56076 0.56719 0.57349 0.57524 0.58649 0.59394 0.60117 0.60380 0.63138 0.64583 0.65335 0.66413 0.68578 0.69264 0.69520 0.70058 0.70558 0.71692 0.72434 0.72747 0.73259 0.74235 0.74636 0.75284 0.75714 0.76103 0.76699 0.76915 0.77642 0.78309 0.78969 0.79527 0.80167 0.81157 0.81742 0.82121 0.82546 0.83082 0.84432 0.86019 0.86866 0.88529 0.90129 0.91694 0.92577 0.93670 0.97300 0.99761 1.01986 1.03258 1.04393 1.06339 1.06732 1.07946 1.09129 1.12028 1.13507 1.15697 1.16840 1.17107 1.19899 1.20424 1.21225 1.23001 1.24308 1.26139 1.27398 1.29384 1.30569 1.30960 1.32806 1.34412 1.35017 1.36537 1.38237 1.39354 1.41089 1.42156 1.43953 1.47536 1.47957 1.49219 1.50972 1.54946 1.56166 1.57014 1.59323 1.62730 1.63234 1.63434 1.65279 1.66641 1.70850 1.71184 1.73037 1.74221 1.75810 1.76901 1.77818 1.78840 1.79828 1.81167 1.81919 1.82644 1.83616 1.83897 1.84540 1.85751 1.86168 1.87760 1.88738 1.89913 1.90461 1.90824 1.90984 1.92368 1.93076 1.93496 1.94195 1.95289 1.98151 1.99856 2.00251 2.01125 2.03216 2.03899 2.04748 2.05546 2.06898 2.08815 2.09629 2.09844 2.11016 2.13309 2.15566 2.18874 2.20829 2.21933 2.23158 2.24623 2.25169 2.27261 2.28299 2.28701 2.33045 2.35970 2.36827 2.37481 2.38409 2.39889 2.41580 2.47136 2.48549 2.48971 2.49858 2.50909 2.51779 2.53578 2.54440 2.57603 2.60701 2.61364 2.64004 2.66778 2.68156 2.70212 2.71570 2.72426 2.74408 2.75620 2.76428 2.77565 2.78803 2.79104 2.79371 2.83425 2.85268 2.90065 2.91526 2.95802 2.96628 2.97861 2.98056 3.00650 3.03058 3.03921 3.05079 3.07387 3.14781 3.16217 3.16325 3.18787 3.21594 3.26202 3.29538 3.31833 3.35646 3.42368 3.49919 3.74348 -14.51458 -14.45334 -14.40763 -14.40351 -10.36748 -10.36601 -10.34994 -10.33625 -10.33615 -10.31559 -10.31390 -10.29909 -10.29478 -10.28956 -6.84442 -6.82892 -1.09346 -1.01798 -0.97205 -0.93402 -0.93225 -0.88892 -0.79954 -0.77743 -0.76116 -0.75467 -0.70655 -0.65417 -0.64810 -0.64364 -0.60570 -0.60389 -0.57736 -0.56145 -0.55873 -0.55035 -0.54706 -0.54288 -0.53006 -0.49767 -0.49360 -0.47849 -0.46967 -0.46187 -0.45910 -0.45258 -0.45206 -0.44595 -0.44531 -0.42873 -0.40214 -0.37668 -0.36917 -0.33890 -0.33017 -0.31999 -0.26545 -0.00899 -0.00056 0.02477 0.07493 0.08816 0.12487 0.14324 0.16631 0.16991 0.18366 0.18689 0.19073 0.19273 0.19738 0.20434 0.20873 0.21657 0.22676 0.23047 0.23310 0.24602 0.25774 0.26395 0.27191 0.27866 0.28871 0.29945 0.31267 0.31356 0.33055 0.33767 0.34350 0.34802 0.35364 0.36544 0.36639 0.39413 0.40890 0.43233 0.43616 0.44174 0.47172 0.47716 0.48391 0.49807 0.51446 0.51819 0.52247 0.52718 0.53475 0.54505 0.54847 0.56225 0.56852 0.57395 0.57879 0.58847 0.59633 0.60567 0.61326 0.63571 0.64656 0.65582 0.66459 0.68733 0.69294 0.69943 0.70186 0.70640 0.71720 0.72498 0.72808 0.73350 0.74454 0.74776 0.75665 0.75973 0.76255 0.76745 0.77043 0.77725 0.78355 0.79073 0.79677 0.80233 0.81306 0.82111 0.82446 0.82914 0.83175 0.84563 0.86196 0.86929 0.88664 0.90249 0.91710 0.92785 0.93722 0.98074 1.00082 1.02484 1.03462 1.04535 1.06523 1.06812 1.08092 1.09500 1.12096 1.13610 1.15933 1.16863 1.17380 1.20034 1.20802 1.21453 1.23104 1.24412 1.26331 1.27628 1.29663 1.30677 1.31039 1.32850 1.35073 1.35449 1.36760 1.38516 1.39419 1.41152 1.42279 1.43966 1.47541 1.47973 1.49254 1.50984 1.55016 1.56439 1.57130 1.59521 1.62789 1.63349 1.63496 1.65783 1.66836 1.70989 1.71463 1.73177 1.74365 1.75879 1.77150 1.77928 1.79269 1.80211 1.81210 1.81954 1.82671 1.83666 1.84040 1.84752 1.85952 1.86420 1.87849 1.88951 1.90020 1.90691 1.90862 1.91775 1.92563 1.93132 1.93803 1.94308 1.95382 1.98225 2.00017 2.00318 2.01133 2.03872 2.04011 2.04821 2.05751 2.06945 2.08860 2.10069 2.10414 2.11233 2.13382 2.15601 2.18926 2.20979 2.22058 2.24657 2.25533 2.26301 2.27388 2.28436 2.28982 2.33087 2.36589 2.37230 2.38182 2.39006 2.40283 2.41795 2.47239 2.48611 2.49076 2.50099 2.50952 2.51828 2.54151 2.54527 2.57614 2.60726 2.61394 2.64035 2.66810 2.68186 2.70307 2.72394 2.73155 2.74527 2.75850 2.76522 2.77655 2.79052 2.79395 2.79911 2.83444 2.85357 2.90795 2.91646 2.96158 2.96694 2.97919 2.98278 3.00841 3.03668 3.04226 3.05661 3.07412 3.15399 3.16345 3.16934 3.18817 3.21612 3.26214 3.30337 3.31847 3.36410 3.42390 3.49923 3.74369 2-A. 9.26042531e-01 -1.48701009e+00 -4.04818988e-01 1.99805649e+02 -1.78006106e+01 1.93223540e+02 1.54689997e+01 5.29105519e+00 1.20880109e+02 -12.7422 -0.0010 -0.0003 -0.0002 4.8995 6.1871 19.1675 33.0505 44.4945 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8929 32.9247 44.4600 54.4208 69.3566 83.4605 96.6576 121.0460 143.3443 148.6601 181.7106 239.4921 244.1726 291.4178 318.0899 324.4145 389.2272 402.4688 423.4380 429.2974 457.5854 461.3301 478.5425 543.1204 627.2513 667.2053 684.0309 705.1876 720.6159 774.9713 818.6217 828.2747 868.0425 870.8846 880.2069 880.6747 897.8988 900.7519 960.2478 997.3128 1005.7057 1034.5234 1042.4177 1049.1627 1070.8177 1072.3464 1087.2899 1089.4456 1092.6594 1115.9149 1125.5553 1137.4600 1144.8203 1169.1455 1171.4956 1211.3749 1250.2430 1338.2283 1356.4780 1364.2520 1393.5231 1402.6577 1414.2517 1431.6932 1454.7436 1456.7123 1467.4323 1482.7540 1499.4953 1504.5460 1520.7889 1558.2426 1664.4761 1680.1935 1695.6535 1713.7069 2415.9130 2605.8960 3003.9404 3013.2146 3018.2929 3026.4286 3103.4494 3112.3872 3139.6769 3146.6087 3157.1572 3220.5840 3236.2801 3244.1345 3248.4631 3265.9095 3272.3424 3.4353 4.1624 3.7640 4.4507 3.8575 2.4620 4.1668 2.9565 3.3725 3.2803 1.1750 1.1313 3.2170 2.7241 4.5240 5.2095 1.0738 5.7403 2.8533 2.1763 3.1470 2.4809 7.6778 4.3784 3.4835 6.1459 1.3352 3.8809 1.8657 1.4801 2.7950 3.7022 2.1565 1.5621 3.3762 3.0792 1.3082 1.2654 1.4245 1.5301 1.4904 1.4097 1.8131 1.7089 1.9869 1.3705 1.5974 2.1812 1.4499 1.2671 2.6179 2.1386 1.5741 1.2230 1.2646 1.2014 2.6829 1.6905 2.9449 3.2906 1.4212 1.2866 1.2968 1.1828 1.2717 1.1068 1.0491 1.0980 1.1159 2.5218 2.4015 2.0372 6.9268 11.1322 10.5739 6.1007 1.0820 1.0977 1.0416 1.0874 1.0875 1.0372 1.0976 1.1026 1.0525 1.1049 1.1043 1.0903 1.0931 1.0962 1.1005 1.1203 1.0964 0.0007 0.0027 0.0044 0.0078 0.0109 0.0101 0.0229 0.0255 0.0408 0.0427 0.0229 0.0382 0.1130 0.1363 0.2697 0.3230 0.0959 0.5478 0.3014 0.2363 0.3882 0.3111 1.0359 0.7609 0.8075 1.6120 0.3681 1.1371 0.5708 0.5238 1.1035 1.4965 0.9574 0.6981 1.5411 1.4071 0.6214 0.6049 0.7739 0.8967 0.8882 0.8889 1.1608 1.1083 1.3423 0.9286 1.1127 1.5253 1.0199 0.9297 1.9540 1.6303 1.2155 0.9849 1.0225 1.0387 2.4708 1.7837 3.1926 3.6085 1.6260 1.4914 1.5282 1.4284 1.5856 1.3838 1.3310 1.4223 1.4783 3.3634 3.2725 2.9145 11.3068 18.5162 17.9127 10.5561 3.7209 4.3917 5.5377 5.8168 5.8374 5.5972 6.2284 6.2931 6.1129 6.4455 6.4850 6.6628 6.7452 6.7971 6.8425 7.0404 6.9173 0.2377 1.8107 0.9377 0.5309 1.5714 2.1726 1.7611 6.5863 2.2855 5.2812 0.2965 1.9455 16.1854 27.8952 4.3278 7.9862 1.6773 4.0078 2.7333 0.2517 0.9345 1.9459 16.7324 8.0205 20.8496 0.2091 21.9043 22.7326 50.4462 13.2615 11.4070 26.8376 10.0115 3.4190 4.4976 24.9276 0.3896 1.1759 4.6676 26.0427 44.9681 12.7650 6.6184 33.4665 104.1226 12.0074 17.4134 42.4160 6.0174 3.1260 75.7271 25.6534 62.7908 31.5549 12.9896 26.4870 19.0547 0.6636 20.2144 22.7556 7.6937 17.7622 17.4416 0.6742 33.6476 13.4004 13.6139 4.9435 5.0422 80.9975 25.2831 78.2616 59.2687 8.2651 1.6477 25.4560 73.8192 258.6078 45.9632 117.9188 106.7353 53.9875 35.9520 24.8812 14.3517 17.1699 12.9342 4.3841 11.7423 1.4218 6.1700 11.4805 12.9968 -0.05 -0.06 0.07 0.02 -0.03 -0.04 -0.01 -0.06 -0.01 0.02 -0.01 -0.05 0.02 -0.03 -0.03 0.04 0.00 -0.06 0.01 -0.01 -0.05 0.04 -0.02 -0.04 0.02 -0.04 -0.03 0.04 -0.00 -0.05 0.04 0.02 -0.07 0.04 -0.02 -0.04 0.05 0.01 -0.06 0.02 -0.03 -0.04 -0.03 -0.13 -0.05 0.00 0.10 0.03 -0.13 0.17 -0.11 -0.13 0.07 -0.16 -0.15 0.32 -0.06 -0.20 0.18 -0.21 0.02 0.18 0.18 -0.04 0.33 0.21 0.10 0.11 0.30 0.08 -0.08 -0.02 0.17 -0.13 0.09 0.08 -0.15 -0.10 0.05 -0.10 -0.10 -0.07 -0.06 0.11 -0.09 -0.06 0.17 0.00 -0.03 -0.00 0.02 -0.01 -0.02 -0.05 -0.05 0.08 -0.07 -0.06 0.12 -0.03 -0.01 0.02 -0.03 0.06 -0.05 -0.05 0.02 -0.02 -0.13 -0.10 0.10 -0.05 0.06 -0.10 -0.15 -0.12 0.11 -0.14 -0.15 0.17 -0.06 0.05 -0.11 -0.01 0.14 -0.18 -0.12 -0.04 -0.00 -0.20 -0.20 0.20 -0.03 0.12 -0.20 -0.13 -0.05 -0.01 -0.08 -0.00 -0.01 -0.09 0.02 -0.04 0.15 -0.02 0.04 0.09 -0.03 0.02 0.08 -0.17 0.08 0.18 0.05 0.02 -0.05 0.01 -0.05 0.20 0.09 0.03 0.25 0.17 0.02 0.24 0.07 0.06 0.10 -0.10 0.05 0.17 -0.09 0.06 0.09 -0.20 0.07 0.00 -0.07 0.01 0.02 0.01 0.01 0.04 -0.01 0.04 0.02 0.08 -0.06 0.04 0.11 -0.08 0.06 0.06 -0.04 0.11 0.09 -0.08 -0.08 -0.06 0.04 0.04 -0.05 -0.12 -0.02 -0.07 -0.06 -0.02 -0.03 0.04 0.09 -0.01 -0.08 0.00 -0.01 0.08 -0.08 -0.04 0.08 0.12 0.01 -0.05 0.11 -0.02 -0.14 0.08 0.01 0.03 -0.03 -0.01 0.14 0.18 0.02 -0.09 0.10 0.02 0.06 0.02 -0.03 -0.03 -0.07 -0.13 -0.10 -0.01 0.10 0.03 0.07 0.03 0.14 0.06 -0.02 0.28 0.21 -0.01 0.09 -0.00 0.06 0.15 0.01 0.09 -0.12 0.11 0.02 -0.15 -0.06 0.13 -0.19 -0.13 0.18 0.09 -0.26 0.18 0.03 -0.13 0.25 0.20 -0.10 0.16 0.07 -0.10 -0.06 0.07 -0.15 -0.06 0.15 0.02 -0.05 -0.10 0.07 -0.04 -0.14 -0.06 -0.07 -0.01 -0.08 -0.08 0.01 0.07 0.04 -0.14 -0.07 -0.09 0.16 0.05 0.00 0.04 0.00 -0.06 0.08 0.03 0.03 -0.02 -0.02 -0.08 0.09 0.01 -0.09 0.11 0.02 0.02 -0.03 0.05 0.07 -0.06 -0.01 -0.04 0.03 -0.04 -0.13 0.13 0.03 0.05 -0.07 -0.02 -0.06 0.04 0.03 -0.01 0.02 0.16 0.08 0.13 0.05 0.10 -0.07 0.07 0.13 -0.08 0.07 0.08 -0.01 0.15 0.18 -0.09 0.02 0.13 -0.16 0.06 0.11 -0.10 0.12 0.17 -0.11 0.03 0.08 -0.07 -0.03 0.02 -0.05 -0.06 -0.01 -0.02 -0.03 0.02 0.00 -0.05 -0.00 -0.12 0.01 0.01 -0.15 0.03 0.04 -0.30 -0.16 -0.13 0.18 -0.24 -0.19 0.27 -0.14 -0.08 0.07 -0.23 -0.13 0.16 0.01 0.03 -0.07 0.04 0.07 -0.13 0.03 0.03 -0.12 0.02 0.02 -0.09 -0.02 -0.05 0.00 -0.03 -0.04 0.02 0.05 0.08 -0.17 -0.07 -0.12 0.12 -0.01 -0.05 -0.02 -0.08 -0.12 0.13 -0.03 -0.04 0.02 -0.11 -0.18 0.20 -0.12 -0.18 0.23 0.02 0.02 -0.09 0.02 0.00 -0.13 0.07 0.01 -0.01 0.08 -0.01 0.01 0.08 0.05 -0.04 0.01 -0.07 0.01 0.14 -0.02 0.08 0.04 -0.05 0.01 -0.00 -0.10 0.02 0.02 -0.04 -0.01 0.12 0.08 -0.02 0.13 0.10 -0.04 0.12 0.09 -0.05 0.15 0.09 0.03 -0.07 0.03 0.06 -0.09 0.04 0.08 -0.04 0.07 0.00 -0.03 0.11 -0.01 -0.16 0.02 0.20 -0.32 -0.03 0.47 -0.00 -0.01 -0.03 -0.03 -0.03 0.03 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 0.00 -0.02 -0.01 -0.02 0.00 -0.04 -0.05 0.05 0.02 0.02 -0.05 0.01 0.00 -0.03 0.01 0.01 -0.04 -0.02 -0.03 0.02 0.03 0.04 -0.08 0.02 0.03 -0.06 -0.02 -0.02 0.01 0.00 -0.00 0.03 0.02 0.04 0.01 -0.10 -0.09 0.07 -0.09 0.02 -0.16 -0.35 -0.29 0.08 0.02 -0.08 0.33 -0.01 0.01 0.09 -0.14 -0.10 0.12 0.07 0.08 0.04 0.19 0.20 -0.03 0.30 0.28 -0.09 0.19 0.17 -0.16 0.22 0.26 0.15 0.00 -0.02 -0.06 0.02 -0.01 -0.09 -0.03 -0.04 0.01 -0.05 -0.06 0.03 -0.01 -0.03 -0.04 0.01 -0.02 -0.07 -0.09 -0.04 0.11 -0.06 -0.05 0.07 -0.06 -0.04 0.07 -0.00 0.03 -0.06 -0.11 -0.07 0.12 0.01 0.05 -0.11 0.03 0.06 -0.11 -0.10 -0.07 0.10 -0.12 -0.10 0.16 -0.05 -0.01 -0.02 0.06 0.11 -0.21 -0.15 -0.11 0.17 -0.04 0.00 -0.05 -0.06 -0.03 0.05 -0.06 -0.06 0.06 0.14 0.11 -0.06 0.17 0.10 -0.04 0.16 -0.01 0.10 0.33 0.16 -0.06 0.05 0.13 -0.12 0.08 -0.01 -0.07 0.08 -0.04 -0.08 -0.01 -0.04 -0.07 0.10 0.11 -0.05 0.08 0.12 -0.06 0.09 0.11 -0.01 0.08 0.12 -0.05 -0.06 -0.04 0.05 -0.08 -0.04 0.10 -0.01 -0.05 -0.01 -0.02 -0.08 -0.01 0.06 -0.02 -0.14 0.21 0.03 -0.39 0.00 0.01 0.02 -0.02 -0.00 0.04 0.03 0.00 -0.01 0.06 0.04 -0.08 0.01 -0.00 0.01 0.03 -0.00 -0.02 0.09 0.08 -0.13 -0.04 -0.06 0.08 0.01 0.02 0.00 -0.03 -0.07 0.07 0.04 0.01 -0.05 -0.07 -0.10 0.14 -0.07 -0.11 0.13 0.05 0.03 -0.05 0.05 -0.04 -0.01 -0.00 -0.01 -0.03 -0.15 -0.16 0.04 -0.15 -0.29 0.02 -0.13 -0.21 0.02 -0.27 -0.09 0.14 0.12 0.22 -0.09 0.20 0.27 -0.12 0.24 0.29 -0.12 -0.07 -0.01 -0.01 0.04 0.06 -0.05 -0.08 -0.16 0.02 -0.19 0.06 0.03 0.00 0.01 0.02 -0.01 0.01 0.05 -0.02 -0.00 0.05 -0.07 -0.02 0.09 0.05 0.02 -0.05 0.14 0.05 -0.19 0.04 -0.10 -0.08 -0.07 0.04 -0.05 -0.09 -0.05 -0.02 -0.11 0.02 0.02 -0.04 -0.13 0.06 -0.01 0.13 -0.01 -0.18 0.05 -0.01 0.06 -0.04 0.05 -0.03 -0.22 0.04 0.08 0.10 0.00 0.00 0.23 -0.04 0.13 -0.07 0.06 0.17 0.18 -0.03 -0.11 -0.09 0.03 -0.13 0.01 -0.02 0.03 0.03 -0.02 -0.03 -0.03 0.01 -0.05 -0.23 0.13 0.14 0.06 -0.02 -0.23 0.03 -0.07 0.05 0.05 -0.03 0.07 0.07 -0.04 0.05 0.05 -0.03 -0.01 0.02 -0.00 0.03 0.04 -0.02 -0.01 -0.05 0.02 -0.07 0.05 0.00 0.16 -0.06 -0.09 0.31 -0.11 -0.19 -0.00 0.09 0.01 0.01 0.19 -0.00 0.03 0.03 0.13 -0.06 0.02 0.42 0.01 0.06 -0.01 0.13 -0.03 -0.04 0.02 0.03 0.08 0.04 -0.04 0.07 -0.08 0.03 0.13 0.02 -0.03 -0.07 0.10 -0.07 0.10 -0.10 0.03 0.01 -0.09 0.10 0.18 -0.04 0.02 -0.11 0.07 -0.06 -0.16 -0.16 0.07 -0.01 -0.05 0.04 -0.23 -0.01 -0.01 0.15 -0.06 0.10 0.06 0.01 0.01 -0.01 -0.03 -0.05 0.01 -0.03 -0.10 0.02 -0.02 -0.06 0.01 -0.08 -0.02 0.05 0.05 0.07 -0.04 0.08 0.09 -0.05 0.09 0.10 -0.05 -0.02 0.01 -0.00 0.02 0.03 -0.02 -0.02 -0.05 0.01 -0.07 0.03 0.00 -0.03 0.03 -0.06 -0.04 0.06 -0.16 0.14 -0.06 -0.15 0.28 -0.09 -0.29 -0.11 -0.07 0.06 -0.38 -0.18 0.37 -0.00 -0.02 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 0.00 0.00 -0.01 -0.02 0.01 -0.00 0.02 -0.00 -0.03 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.01 0.01 -0.00 -0.00 0.04 -0.01 0.01 -0.01 0.01 0.02 0.03 -0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.06 0.03 0.00 0.10 0.44 -0.36 -0.40 -0.27 0.05 0.49 -0.09 0.32 0.03 0.05 -0.03 0.08 0.12 -0.04 0.04 0.04 -0.00 -0.04 -0.04 -0.00 -0.02 -0.05 0.02 -0.04 -0.08 0.02 -0.07 -0.05 -0.05 0.01 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 -0.01 0.01 -0.00 0.01 0.01 0.00 0.02 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.00 0.02 -0.02 -0.00 0.02 -0.02 -0.01 0.01 -0.01 -0.00 0.03 -0.03 -0.02 0.01 0.00 0.00 0.03 -0.02 -0.02 0.00 0.02 -0.01 0.01 -0.01 -0.02 0.00 0.01 -0.03 -0.02 0.04 -0.01 0.02 -0.01 -0.01 -0.03 0.02 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 -0.00 -0.02 0.03 0.01 0.03 -0.01 0.03 0.03 -0.01 0.05 0.07 -0.03 0.04 -0.01 -0.01 -0.45 -0.28 0.11 0.08 0.56 0.04 0.47 -0.29 -0.19 0.03 -0.01 -0.02 0.05 -0.02 -0.05 0.01 -0.01 -0.01 0.03 -0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.02 0.06 -0.01 -0.08 0.08 -0.01 -0.08 0.06 -0.05 -0.07 0.10 0.01 0.13 -0.09 0.01 0.12 -0.11 -0.05 0.06 0.01 -0.00 0.16 -0.14 -0.04 0.07 -0.02 0.01 0.14 -0.11 -0.10 0.00 0.11 -0.06 0.04 0.05 -0.04 0.04 0.01 -0.17 -0.09 0.26 0.01 0.09 -0.08 0.02 -0.17 0.09 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.02 0.06 -0.02 0.01 0.03 -0.00 0.05 0.01 -0.03 -0.02 -0.03 0.01 -0.04 -0.05 0.02 -0.04 -0.05 0.02 -0.01 0.01 0.01 0.24 0.15 -0.06 -0.03 -0.27 -0.03 -0.21 0.15 0.11 0.11 -0.07 -0.07 0.19 -0.08 -0.21 0.10 -0.07 -0.06 0.20 -0.04 -0.17 0.03 -0.10 0.06 -0.15 -0.16 0.33 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.02 0.01 -0.00 0.01 0.02 -0.00 0.00 -0.01 0.01 0.03 0.01 -0.00 0.00 0.02 -0.01 -0.00 0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.02 0.02 -0.00 -0.02 -0.02 -0.02 0.18 0.25 -0.07 -0.07 -0.04 0.06 -0.08 -0.21 -0.06 -0.16 -0.25 0.03 -0.22 0.08 0.38 -0.02 -0.10 0.03 -0.18 -0.23 0.07 -0.21 -0.19 0.06 -0.06 -0.08 -0.03 -0.16 -0.24 0.13 -0.07 -0.12 0.16 -0.18 -0.18 -0.37 0.01 0.00 -0.01 0.02 0.00 -0.02 -0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.19 0.08 -0.15 -0.03 -0.04 0.21 0.10 0.05 0.04 -0.13 0.02 -0.05 -0.05 -0.09 -0.07 -0.08 0.07 0.02 -0.20 0.06 -0.09 0.03 -0.04 -0.02 -0.04 -0.16 -0.09 0.01 0.05 0.03 -0.11 0.14 0.06 0.12 -0.08 -0.01 0.06 0.09 0.07 -0.10 -0.06 -0.09 0.30 0.22 0.22 0.02 0.02 -0.01 -0.02 -0.02 0.01 -0.03 -0.08 0.02 0.00 -0.02 -0.00 -0.08 0.01 0.02 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.02 -0.02 0.02 -0.00 -0.01 -0.01 -0.03 -0.03 0.01 -0.00 0.02 0.01 0.01 -0.03 -0.04 -0.11 0.04 0.19 -0.27 0.09 0.32 0.18 -0.05 -0.11 0.28 -0.10 -0.21 0.00 -0.04 0.00 -0.04 -0.08 -0.08 -0.16 0.09 0.07 -0.16 0.10 0.18 -0.15 0.03 0.19 0.05 -0.09 -0.07 0.11 -0.08 -0.04 0.07 -0.10 -0.04 0.10 -0.10 -0.06 0.13 -0.09 -0.03 0.12 -0.17 -0.07 0.11 -0.15 0.01 0.06 -0.06 -0.01 0.12 -0.08 -0.04 0.10 -0.18 0.07 0.01 -0.05 -0.02 0.01 -0.07 0.22 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 -0.03 -0.01 0.00 0.01 -0.00 0.02 0.00 -0.00 -0.00 0.03 0.04 -0.01 -0.03 -0.04 0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.03 0.10 -0.11 0.08 0.09 -0.26 0.08 0.13 -0.13 0.26 0.12 -0.32 -0.09 0.14 -0.02 -0.28 0.07 0.26 -0.00 0.01 0.02 0.02 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.02 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.01 -0.05 0.01 -0.01 -0.04 0.01 -0.04 -0.00 0.04 -0.02 -0.03 -0.02 0.35 0.64 -0.08 -0.29 -0.47 0.36 0.01 0.02 -0.01 0.01 0.03 -0.02 0.01 0.05 -0.03 0.04 0.02 0.02 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.05 0.17 0.27 0.29 0.02 -0.03 0.09 0.07 0.07 -0.17 -0.04 -0.04 -0.04 -0.12 -0.11 -0.08 0.06 -0.02 -0.26 -0.06 0.00 0.02 -0.11 0.01 -0.01 -0.16 -0.17 0.04 0.03 -0.01 -0.11 0.15 0.02 0.10 -0.18 0.06 0.12 0.10 0.01 -0.09 -0.06 -0.12 -0.01 -0.07 -0.04 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.14 -0.27 0.02 0.11 0.19 -0.16 -0.01 -0.02 0.01 0.01 -0.01 0.01 -0.01 -0.05 0.01 -0.04 -0.01 -0.01 0.07 0.12 -0.14 0.04 0.18 -0.25 -0.02 -0.09 0.15 -0.06 -0.20 0.20 -0.03 -0.03 -0.03 -0.12 -0.08 -0.04 0.00 -0.01 -0.02 -0.03 -0.01 0.01 -0.01 -0.01 -0.01 -0.07 -0.10 0.16 0.09 0.12 -0.16 0.08 0.09 -0.14 -0.17 -0.27 0.42 -0.08 -0.09 0.15 0.17 0.25 -0.32 0.00 0.00 -0.01 0.14 0.17 -0.26 -0.18 -0.22 0.34 -0.01 -0.01 0.00 0.02 0.02 -0.01 0.04 -0.01 0.01 -0.02 0.02 0.01 0.00 0.01 0.03 -0.00 0.01 0.07 0.04 -0.01 0.02 -0.01 0.01 0.04 -0.02 0.00 -0.02 -0.02 -0.06 -0.02 -0.05 0.01 -0.04 0.03 -0.03 -0.01 0.09 -0.04 0.04 0.02 -0.07 -0.07 0.02 -0.03 -0.03 -0.00 -0.01 0.01 -0.00 -0.01 0.03 0.01 0.01 -0.02 0.02 0.02 -0.03 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 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.02 0.02 -0.01 -0.01 0.02 0.02 0.04 -0.06 0.01 0.01 -0.02 -0.02 -0.03 0.04 0.00 -0.00 0.00 -0.02 -0.02 0.03 0.03 0.03 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.06 -0.02 0.08 -0.00 0.16 0.07 0.03 0.47 0.34 -0.16 0.04 0.08 0.00 0.21 -0.11 0.08 -0.03 -0.07 0.09 -0.05 -0.07 0.11 -0.05 0.09 -0.10 -0.12 0.34 -0.16 0.08 0.09 -0.25 -0.40 0.10 -0.13 -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 0.03 0.00 -0.04 0.08 0.03 -0.04 -0.03 0.01 0.04 0.00 0.02 -0.04 0.03 0.02 -0.06 0.05 0.07 -0.11 0.05 0.08 -0.15 0.06 0.06 -0.09 0.08 0.09 -0.16 -0.06 -0.10 0.14 0.12 0.17 -0.25 0.12 0.13 -0.21 -0.15 -0.22 0.33 -0.10 -0.12 0.17 -0.15 0.18 0.04 0.00 0.02 0.07 -0.07 0.06 0.01 -0.07 0.03 -0.10 -0.16 0.10 0.05 -0.08 0.06 0.00 0.01 -0.04 -0.11 0.20 -0.12 -0.18 -0.18 -0.02 -0.21 0.06 -0.03 0.05 0.14 -0.04 0.11 0.06 -0.07 -0.04 0.07 -0.04 0.04 -0.03 -0.01 0.01 -0.02 -0.00 -0.01 -0.02 -0.00 0.04 -0.01 -0.02 0.03 -0.02 0.02 -0.00 0.09 0.06 -0.17 0.01 0.00 -0.02 0.04 0.01 -0.02 -0.02 0.00 0.02 -0.01 -0.00 -0.01 0.02 0.02 -0.04 0.03 0.04 -0.06 0.00 0.01 -0.03 0.02 0.02 -0.04 0.05 0.06 -0.09 -0.03 -0.05 0.07 0.07 0.10 -0.14 0.05 0.04 -0.08 -0.07 -0.11 0.17 -0.05 -0.06 0.08 -0.07 0.08 0.02 0.00 -0.03 -0.11 0.11 -0.09 -0.02 0.11 -0.04 0.15 0.25 -0.17 -0.09 0.13 -0.09 0.01 -0.00 0.06 0.19 -0.32 0.19 0.30 0.27 -0.01 0.37 -0.11 0.05 -0.08 -0.22 0.08 -0.17 -0.11 0.09 0.08 -0.14 0.07 -0.08 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.01 0.02 -0.01 0.01 -0.00 0.04 0.02 -0.08 0.30 -0.09 0.19 0.04 0.33 0.09 0.10 0.08 0.08 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.02 0.01 -0.01 0.04 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.03 -0.03 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 0.02 -0.02 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.02 0.00 0.02 0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.00 -0.02 -0.07 -0.33 -0.07 -0.30 -0.14 -0.24 -0.26 0.09 -0.22 -0.24 -0.25 -0.22 -0.15 -0.12 -0.12 0.19 0.14 0.19 -0.10 -0.12 -0.16 0.20 0.10 0.08 0.04 -0.17 0.12 0.02 0.03 0.02 -0.03 -0.01 -0.02 -0.00 0.02 0.06 -0.07 0.05 0.01 -0.06 -0.02 0.01 -0.06 0.06 0.03 -0.04 0.09 -0.02 -0.01 -0.06 0.07 -0.02 -0.07 0.05 -0.03 0.11 -0.05 0.07 -0.03 -0.05 0.13 -0.32 0.11 0.00 0.00 -0.00 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 -0.13 -0.11 -0.06 0.11 -0.18 -0.28 0.10 0.07 0.13 0.33 -0.02 -0.10 -0.13 0.18 0.00 0.16 0.27 -0.43 -0.08 0.01 0.07 -0.07 0.02 0.09 0.19 -0.08 -0.16 0.06 0.01 0.09 -0.07 -0.07 -0.03 0.09 0.08 0.03 -0.08 0.08 0.02 -0.05 -0.01 -0.10 -0.08 0.10 -0.00 -0.13 0.09 0.07 0.18 0.02 -0.13 0.13 -0.01 -0.17 -0.15 0.07 0.09 0.08 -0.14 0.02 0.19 -0.12 -0.15 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 -0.01 -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 0.00 0.01 0.00 0.01 -0.00 0.01 0.00 0.02 -0.07 -0.16 0.00 0.25 0.04 0.05 -0.04 -0.20 -0.03 0.21 0.02 0.06 -0.08 -0.35 -0.07 0.49 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.27 -0.17 -0.29 0.06 -0.10 0.31 -0.07 0.11 -0.04 -0.25 -0.19 -0.01 0.28 0.19 -0.26 0.04 -0.18 0.10 0.06 0.09 0.25 0.11 0.19 0.17 0.21 0.20 -0.17 -0.12 -0.19 -0.08 -0.05 -0.08 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 -0.02 -0.02 0.01 0.08 0.07 -0.01 0.10 0.09 -0.06 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 -0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.03 0.00 -0.01 -0.01 0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.02 0.03 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.01 -0.09 -0.12 0.06 0.47 0.40 -0.09 0.52 0.46 -0.31 -0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.01 -0.02 0.02 -0.04 0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.09 0.02 -0.07 -0.03 -0.11 -0.11 0.01 0.13 0.12 0.04 0.03 -0.02 -0.06 -0.12 0.09 0.01 0.14 0.02 0.18 -0.14 -0.10 -0.13 -0.05 0.00 0.17 -0.14 -0.11 0.16 -0.00 0.19 -0.13 -0.02 0.12 -0.19 -0.07 -0.04 0.25 -0.14 0.10 -0.14 0.00 -0.05 -0.04 0.13 -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 0.01 -0.00 -0.01 0.00 0.02 0.01 0.00 0.03 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 -0.01 0.04 0.09 0.07 0.16 0.13 -0.26 -0.11 -0.02 -0.05 0.13 0.11 -0.30 -0.03 -0.04 0.08 0.26 0.06 -0.37 0.03 0.02 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 0.03 -0.02 -0.04 0.07 -0.05 -0.06 0.07 0.07 0.07 -0.09 -0.17 -0.24 0.38 0.04 0.06 -0.11 -0.19 -0.25 0.36 -0.04 -0.01 0.04 -0.06 -0.13 0.17 -0.06 -0.12 0.13 -0.23 -0.26 0.42 0.05 0.04 -0.09 0.06 -0.11 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 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.02 -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 0.01 0.02 0.02 0.06 0.03 -0.12 -0.02 -0.00 -0.01 0.07 0.04 -0.11 -0.02 -0.01 0.03 0.10 0.03 -0.15 -0.02 -0.02 -0.03 0.04 0.02 0.01 -0.05 0.03 0.04 0.04 0.03 -0.05 0.02 0.02 -0.07 0.02 -0.00 0.02 -0.04 -0.04 0.08 -0.01 -0.02 -0.02 -0.07 -0.07 0.10 0.02 0.07 -0.07 -0.17 -0.29 0.40 -0.18 -0.30 0.39 -0.15 -0.15 0.26 -0.02 -0.05 0.05 -0.18 0.24 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.00 0.02 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 -0.01 0.00 -0.00 0.01 -0.07 -0.03 0.22 -0.01 -0.01 0.00 -0.14 -0.08 0.15 0.04 0.00 -0.05 -0.14 -0.06 0.23 0.07 0.05 0.12 -0.12 -0.08 -0.03 0.12 -0.05 -0.12 0.01 0.03 -0.05 0.02 0.04 -0.03 -0.03 -0.01 -0.01 0.02 0.02 -0.03 0.01 0.03 0.03 0.01 0.00 -0.02 0.05 0.02 -0.06 -0.18 -0.15 0.27 -0.17 -0.14 0.29 -0.08 -0.15 0.18 -0.06 -0.06 0.10 0.11 -0.06 -0.12 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.05 -0.09 -0.11 0.06 -0.37 0.10 0.07 0.05 0.23 0.30 -0.10 -0.08 0.01 0.08 0.20 0.09 -0.37 0.12 0.02 0.02 -0.02 -0.08 -0.09 0.07 -0.20 0.10 -0.03 0.01 -0.03 0.01 0.04 0.01 -0.06 -0.01 -0.02 -0.00 0.01 -0.03 0.01 0.05 0.05 0.01 0.02 0.00 0.04 -0.02 -0.03 -0.12 0.02 0.07 -0.09 0.04 0.10 0.01 -0.06 0.04 -0.03 -0.02 0.04 0.26 -0.53 0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.10 0.07 0.09 0.19 0.00 0.19 -0.10 -0.08 -0.08 -0.16 -0.25 -0.03 -0.11 0.28 -0.11 -0.32 0.23 0.19 -0.08 -0.01 -0.04 0.02 0.11 0.09 0.06 -0.03 -0.08 -0.01 0.01 -0.00 0.01 0.02 -0.01 -0.02 -0.00 -0.01 0.00 0.06 -0.08 0.01 0.03 0.01 0.00 0.02 0.00 0.02 -0.00 -0.02 -0.05 -0.01 0.05 -0.09 -0.04 0.13 -0.03 -0.08 0.08 -0.02 -0.04 0.05 -0.07 -0.37 -0.27 0.00 0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 0.07 0.10 0.11 0.48 0.01 -0.34 -0.04 -0.01 -0.10 -0.15 -0.14 0.03 -0.02 -0.12 0.05 -0.12 -0.25 -0.41 0.09 0.00 0.01 -0.02 -0.02 -0.03 -0.06 0.00 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.07 0.04 -0.02 0.00 0.01 0.06 0.03 -0.08 0.02 -0.01 -0.03 0.01 0.04 -0.04 0.01 0.02 -0.03 -0.35 -0.13 -0.17 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 0.00 -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 0.01 -0.05 -0.03 0.04 0.08 -0.00 -0.29 0.12 0.06 0.03 -0.32 0.11 0.48 -0.03 0.01 -0.07 -0.46 -0.27 -0.16 0.00 -0.05 0.04 0.00 -0.06 0.04 -0.02 0.11 -0.07 0.01 -0.00 -0.00 -0.01 -0.02 0.00 0.03 0.01 0.00 -0.01 -0.03 0.04 -0.01 -0.02 -0.01 0.02 0.02 -0.04 -0.01 0.01 0.00 0.01 -0.06 0.05 0.05 -0.00 -0.06 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.17 0.30 -0.08 0.00 0.08 -0.03 0.08 -0.14 -0.17 0.08 -0.16 -0.14 0.14 -0.23 -0.21 0.08 -0.12 -0.11 -0.18 0.09 -0.03 -0.18 0.16 -0.03 -0.19 0.14 -0.07 0.08 -0.02 0.22 0.12 -0.06 0.31 0.08 -0.05 0.21 0.07 -0.04 0.16 0.04 -0.04 0.02 0.18 -0.10 -0.05 0.02 -0.06 -0.02 0.05 -0.18 -0.05 -0.08 0.12 0.02 0.02 0.17 -0.07 -0.00 -0.08 0.06 0.01 -0.07 0.08 -0.02 0.17 -0.13 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.03 -0.00 0.02 0.01 0.01 -0.02 -0.01 -0.02 -0.03 -0.02 -0.04 0.04 -0.02 0.02 0.01 0.07 0.00 -0.05 0.02 -0.05 0.00 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.27 0.42 -0.16 -0.00 -0.05 0.02 -0.05 0.08 0.09 -0.05 0.09 0.08 -0.07 0.13 0.12 -0.04 0.07 0.06 0.10 -0.05 0.02 0.10 -0.10 0.02 0.11 -0.08 0.04 -0.04 0.01 -0.13 -0.07 0.04 -0.18 -0.04 0.03 -0.12 -0.04 0.02 -0.10 0.08 -0.04 0.04 0.35 -0.16 -0.08 0.03 -0.09 -0.03 0.08 -0.29 -0.08 -0.14 0.17 0.02 -0.06 0.19 -0.21 -0.02 0.03 -0.02 0.01 -0.04 -0.00 0.02 0.02 0.02 -0.02 -0.02 0.02 0.01 0.01 -0.02 -0.02 -0.02 0.03 0.05 0.09 -0.14 0.01 0.02 -0.03 -0.07 -0.11 0.13 0.00 0.00 -0.00 0.11 0.15 -0.22 -0.11 -0.14 0.21 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.06 -0.07 -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 -0.08 -0.01 0.02 0.07 0.04 -0.38 0.02 -0.03 -0.07 -0.27 -0.15 0.24 0.06 0.03 0.04 0.45 0.32 0.37 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 0.02 0.03 -0.04 -0.02 -0.02 0.03 0.03 0.04 -0.06 -0.08 -0.16 0.24 -0.03 -0.05 0.06 0.12 0.19 -0.24 0.00 -0.00 0.00 -0.22 -0.27 0.43 0.22 0.25 -0.39 0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.05 -0.05 -0.04 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.04 -0.00 0.02 0.08 0.02 -0.24 0.02 -0.01 -0.04 -0.17 -0.08 0.16 0.03 0.01 0.02 0.19 0.13 0.15 -0.07 -0.05 0.01 -0.02 -0.01 -0.08 0.10 0.05 0.07 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.02 0.00 0.00 0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.00 0.01 -0.00 0.00 -0.01 0.05 -0.02 0.01 -0.03 0.02 0.03 0.02 0.02 0.01 0.00 0.00 0.54 0.44 0.46 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 0.01 0.00 -0.03 0.03 0.24 -0.11 -0.16 -0.00 0.03 -0.04 -0.23 0.12 0.18 -0.01 -0.00 0.00 -0.16 -0.12 -0.16 -0.01 0.01 0.00 -0.00 0.01 0.01 0.00 -0.05 0.03 0.02 0.01 -0.05 0.05 0.04 -0.05 -0.01 -0.00 -0.01 -0.09 -0.17 0.24 -0.01 0.00 0.03 -0.17 -0.32 0.36 -0.04 -0.01 0.05 -0.01 -0.01 -0.00 0.03 0.07 -0.07 0.12 0.19 -0.27 -0.00 -0.02 0.01 -0.08 0.06 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.06 0.02 -0.07 -0.18 0.02 0.36 0.04 0.01 -0.08 -0.29 -0.08 0.26 -0.07 -0.01 0.10 0.19 0.08 -0.30 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.04 0.01 0.01 -0.05 0.06 0.04 -0.06 -0.00 0.00 -0.01 -0.08 -0.18 0.22 -0.01 0.00 0.03 -0.18 -0.37 0.40 -0.05 -0.01 0.06 -0.02 -0.04 0.03 0.02 0.07 -0.07 0.11 0.22 -0.29 -0.01 -0.03 0.03 0.06 0.02 -0.02 -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 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.00 -0.01 -0.00 -0.02 -0.05 -0.00 0.07 0.19 -0.00 -0.35 -0.05 -0.01 0.06 0.26 0.07 -0.26 0.06 0.00 -0.07 -0.14 -0.06 0.24 0.00 0.00 -0.00 -0.01 0.00 0.01 0.02 -0.03 0.00 0.05 0.07 -0.08 -0.08 -0.03 0.03 -0.03 -0.02 0.03 -0.10 -0.34 0.51 0.04 0.02 -0.07 0.09 0.34 -0.27 0.01 -0.04 0.05 0.05 0.16 -0.14 -0.09 -0.27 0.32 0.20 0.18 -0.19 0.00 0.01 0.01 -0.15 0.06 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.02 -0.00 0.01 0.01 0.02 0.01 -0.03 -0.01 0.00 0.00 0.03 0.00 -0.04 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.06 -0.01 0.01 -0.06 -0.13 0.09 -0.02 0.05 -0.05 -0.05 0.05 0.04 -0.39 0.30 -0.01 -0.01 0.04 0.16 -0.07 -0.06 -0.05 0.15 -0.04 0.15 0.20 -0.38 0.15 0.10 -0.15 -0.26 -0.13 0.44 -0.01 0.00 0.02 0.19 -0.27 -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 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.02 0.04 0.01 -0.00 0.00 -0.02 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.04 -0.08 0.01 0.03 0.09 0.04 -0.09 0.02 -0.07 -0.03 -0.03 0.05 -0.14 -0.02 0.25 -0.03 -0.04 0.05 -0.24 -0.03 0.21 0.11 -0.04 -0.08 0.14 0.22 -0.27 0.16 0.19 -0.30 -0.10 -0.33 0.34 0.02 -0.00 -0.02 -0.29 0.36 -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 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 0.04 0.03 -0.08 -0.02 0.00 0.00 0.05 0.01 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 0.01 -0.01 0.01 0.01 0.05 -0.13 0.02 0.00 -0.06 0.00 0.05 -0.05 0.03 -0.10 -0.03 -0.09 0.16 -0.00 -0.13 0.06 0.10 0.08 0.17 -0.10 -0.20 -0.08 0.09 0.02 -0.07 -0.27 -0.14 0.19 0.01 0.16 -0.09 0.10 0.01 0.06 -0.02 -0.05 -0.44 0.58 0.01 0.00 -0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.04 -0.04 0.05 0.05 -0.02 0.01 -0.02 -0.01 -0.01 -0.03 -0.15 0.08 0.02 0.16 -0.03 0.05 -0.00 -0.00 0.02 0.03 -0.01 0.04 -0.00 -0.00 -0.03 0.03 -0.01 0.03 -0.00 0.03 0.01 0.03 0.05 -0.09 -0.02 0.01 -0.01 0.03 0.01 -0.07 0.00 -0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.01 0.02 0.01 0.02 -0.03 0.00 0.02 -0.01 -0.02 -0.02 -0.04 0.01 0.06 0.01 -0.02 -0.00 0.01 0.05 0.03 -0.03 -0.01 -0.02 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.08 -0.10 0.00 0.00 -0.02 -0.06 -0.00 0.04 0.07 0.00 -0.03 -0.09 -0.12 0.16 0.14 -0.08 0.04 -0.03 -0.00 -0.04 -0.11 -0.54 0.28 0.08 0.58 -0.13 0.22 0.00 0.01 0.07 0.10 -0.06 0.22 0.01 -0.04 -0.08 0.06 -0.05 -0.02 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.02 -0.02 -0.01 0.06 0.07 0.06 0.01 -0.08 -0.00 -0.08 0.04 -0.05 -0.09 0.01 -0.06 0.41 -0.09 -0.10 0.02 -0.05 -0.01 -0.25 0.26 0.28 0.03 0.04 0.04 -0.17 0.07 0.06 0.36 -0.17 -0.01 0.28 0.22 0.28 0.04 0.01 0.03 -0.19 -0.19 -0.18 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.01 0.03 0.02 0.00 -0.01 -0.03 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.02 0.00 -0.01 -0.00 -0.02 -0.00 -0.04 0.01 -0.01 -0.01 -0.00 -0.06 0.13 -0.01 0.00 0.01 0.06 0.10 -0.07 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 0.09 -0.11 0.03 -0.06 -0.12 -0.09 0.09 0.03 0.07 0.08 0.06 0.07 0.02 -0.09 -0.17 -0.07 -0.09 -0.09 0.08 0.19 0.13 -0.00 0.02 0.01 -0.07 0.48 0.31 -0.37 0.06 -0.17 0.04 0.04 0.07 -0.02 0.06 -0.00 -0.33 0.32 -0.05 0.00 0.00 0.02 0.02 -0.03 0.01 0.03 -0.03 -0.10 -0.05 0.10 0.07 -0.01 -0.04 -0.10 -0.01 0.00 0.01 0.02 -0.00 -0.00 -0.03 0.01 -0.01 -0.02 0.02 -0.02 0.03 -0.03 0.06 -0.02 -0.02 -0.08 0.02 -0.02 -0.06 -0.00 0.02 0.01 0.03 0.02 -0.03 -0.02 0.01 -0.01 0.04 0.04 -0.08 0.00 -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 -0.00 0.01 0.03 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 0.02 0.04 0.01 0.02 0.02 0.01 -0.04 -0.05 0.00 -0.01 -0.00 0.02 -0.08 -0.05 0.03 0.00 0.03 -0.03 -0.02 -0.03 0.00 -0.01 -0.00 0.06 -0.05 0.01 0.00 0.02 0.06 0.07 -0.10 0.02 0.09 -0.10 -0.36 -0.18 0.34 0.23 -0.02 -0.13 -0.35 -0.00 0.01 0.03 0.09 -0.05 -0.01 -0.10 0.03 -0.03 -0.07 0.09 -0.05 0.15 -0.14 0.36 -0.07 -0.10 -0.35 0.03 -0.09 -0.33 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 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.03 0.00 -0.00 -0.00 0.01 0.00 0.01 0.03 0.01 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.03 0.02 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.02 0.02 0.00 -0.00 -0.03 -0.10 -0.04 0.03 -0.08 0.44 0.23 0.18 0.17 0.01 0.30 -0.26 -0.28 0.01 -0.01 -0.01 0.02 0.02 -0.01 -0.01 -0.04 0.02 0.08 0.05 0.01 -0.13 -0.12 0.14 0.05 -0.21 0.36 -0.23 0.03 -0.37 -0.00 0.00 0.00 -0.00 0.01 -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 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.08 -0.08 0.01 0.03 0.02 0.05 -0.03 -0.00 -0.04 0.10 -0.03 0.02 0.35 -0.02 0.04 0.03 -0.10 -0.04 0.02 -0.38 -0.18 -0.05 0.03 -0.00 0.21 -0.38 -0.10 0.40 -0.27 0.01 -0.08 0.01 -0.04 -0.19 0.20 0.04 0.00 -0.04 -0.01 0.03 -0.00 -0.00 -0.01 -0.02 0.04 0.00 0.06 -0.06 -0.03 0.15 0.10 0.04 -0.07 -0.14 -0.04 0.02 -0.01 -0.05 0.03 -0.00 -0.05 0.02 -0.01 0.02 -0.02 -0.02 -0.08 0.03 -0.15 0.02 0.01 0.14 -0.04 0.04 0.06 0.00 0.01 0.00 0.04 -0.01 0.02 -0.01 -0.00 -0.00 0.02 -0.00 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.05 -0.02 -0.04 -0.04 -0.05 -0.03 0.19 0.15 0.16 -0.03 0.05 0.00 0.04 -0.04 -0.00 0.01 0.00 0.02 -0.29 0.09 0.02 -0.00 0.04 0.02 0.12 -0.24 -0.16 -0.01 -0.02 -0.02 0.05 -0.04 -0.03 -0.20 0.13 0.00 -0.17 -0.14 -0.18 0.01 -0.03 -0.01 -0.41 -0.24 -0.31 0.01 -0.00 -0.00 0.00 -0.00 0.02 0.01 0.02 -0.04 -0.03 0.07 0.06 -0.00 -0.02 -0.05 -0.02 0.01 -0.01 -0.04 0.03 -0.00 -0.01 0.02 -0.01 0.02 -0.02 -0.01 -0.05 0.03 -0.11 0.01 0.01 0.10 -0.02 0.03 0.06 0.01 -0.02 -0.01 0.08 -0.15 0.24 -0.02 0.01 0.01 0.08 0.27 -0.12 -0.02 -0.01 -0.01 0.02 0.02 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.06 -0.00 0.03 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.02 -0.01 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.08 -0.00 0.00 0.00 0.06 -0.10 -0.04 0.02 -0.04 0.00 -0.01 0.00 0.00 -0.04 0.04 0.00 -0.10 -0.01 -0.06 -0.04 0.02 -0.00 -0.06 0.01 -0.09 -0.07 0.14 0.31 0.22 -0.30 -0.27 0.13 -0.02 0.16 0.11 -0.05 0.02 0.13 -0.11 0.02 0.13 -0.09 0.06 -0.07 0.06 0.06 0.23 -0.10 0.43 -0.07 -0.03 -0.41 0.16 -0.11 -0.09 0.00 0.00 -0.00 0.02 -0.03 0.04 -0.01 0.00 -0.00 0.02 0.05 -0.03 -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 0.01 0.01 0.01 0.00 -0.02 0.03 0.01 0.10 -0.03 0.01 0.03 -0.00 0.01 -0.02 0.06 0.08 -0.04 -0.02 -0.03 -0.14 0.35 0.18 0.33 -0.14 0.07 -0.35 -0.25 -0.35 0.02 -0.02 -0.00 0.02 -0.01 0.01 0.04 0.05 -0.01 -0.04 -0.04 0.01 -0.03 0.21 0.06 0.08 0.12 0.03 0.15 -0.15 -0.16 0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.05 -0.05 0.01 0.10 0.09 -0.11 -0.02 0.17 -0.21 0.16 -0.02 0.26 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 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 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 -0.01 -0.03 0.01 -0.01 -0.00 -0.07 -0.04 0.03 0.02 0.03 0.08 -0.24 -0.12 -0.32 0.16 -0.07 0.32 0.22 0.31 0.00 -0.01 -0.00 0.03 -0.00 0.01 0.05 0.06 -0.02 -0.04 -0.05 0.03 -0.03 0.25 0.05 0.09 0.17 0.06 0.17 -0.18 -0.21 -0.00 -0.00 -0.00 -0.02 0.02 0.00 0.00 0.02 -0.01 -0.05 -0.06 0.01 0.10 0.12 -0.17 -0.02 0.21 -0.22 0.18 -0.02 0.33 -0.00 -0.00 -0.00 -0.01 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 0.00 0.00 -0.01 0.01 -0.00 0.07 0.00 0.05 -0.04 -0.05 -0.05 -0.03 0.04 0.00 0.57 -0.13 0.11 -0.03 0.03 0.00 0.07 -0.46 -0.31 0.01 -0.01 -0.00 -0.15 0.35 0.18 -0.32 0.16 -0.05 0.03 0.01 0.03 0.01 -0.01 -0.00 0.02 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 -0.00 -0.02 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.03 -0.00 -0.03 0.01 -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 -0.03 -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 0.03 0.02 0.02 -0.01 0.01 0.00 0.01 -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 0.01 0.00 -0.00 -0.00 0.02 -0.06 -0.02 -0.05 0.03 -0.01 -0.03 -0.02 -0.03 -0.00 -0.00 -0.00 -0.09 -0.06 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 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 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.08 -0.07 -0.07 -0.32 0.08 -0.13 -0.09 -0.06 -0.07 -0.01 -0.31 -0.15 0.25 0.18 0.20 -0.51 -0.37 -0.41 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.02 0.02 0.02 0.02 -0.02 0.10 0.05 0.50 -0.15 0.09 0.10 -0.03 0.03 -0.09 0.42 0.27 -0.02 -0.01 -0.01 0.13 -0.36 -0.16 -0.37 0.21 -0.06 -0.13 -0.09 -0.13 -0.11 -0.08 -0.11 -0.02 -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 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.05 -0.04 0.02 0.00 -0.01 -0.00 -0.02 0.07 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.19 -0.09 0.03 -0.04 0.19 0.11 -0.03 0.08 0.04 -0.47 0.12 -0.09 0.09 -0.03 0.02 0.09 -0.35 -0.21 -0.13 -0.08 -0.12 -0.06 0.16 0.07 0.21 -0.09 0.05 0.35 0.26 0.35 -0.08 -0.08 -0.08 -0.04 -0.01 -0.02 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 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 0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.03 0.03 -0.01 -0.04 0.01 0.02 0.00 0.02 -0.00 0.00 -0.00 -0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 -0.03 -0.00 0.01 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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -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 0.01 0.10 0.34 -0.02 -0.07 -0.13 -0.02 -0.10 0.07 0.21 -0.12 -0.21 0.26 -0.13 0.08 -0.01 -0.04 -0.11 -0.43 0.21 0.04 0.43 -0.10 0.15 0.01 -0.01 -0.15 -0.21 -0.02 -0.23 0.01 0.03 0.01 -0.21 0.13 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.07 0.02 0.06 -0.01 0.05 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.04 0.02 0.04 -0.02 0.01 0.03 0.02 0.03 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 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.02 -0.08 -0.02 -0.04 0.45 -0.44 0.25 -0.04 -0.07 -0.05 -0.15 0.69 0.01 0.03 0.02 0.02 -0.01 -0.01 -0.01 -0.02 -0.07 -0.01 0.05 -0.02 0.05 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -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 0.01 -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 -0.01 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 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.06 0.02 0.04 -0.48 0.45 -0.27 -0.03 -0.05 -0.04 -0.13 0.67 0.01 -0.02 0.04 -0.01 -0.03 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.10 -0.09 0.02 -0.03 0.03 -0.02 -0.04 -0.07 0.23 -0.04 0.12 0.02 0.15 -0.00 0.21 -0.01 -0.01 0.01 -0.38 0.43 0.15 -0.42 0.22 -0.40 -0.03 0.04 0.00 -0.03 0.04 -0.02 -0.03 -0.15 -0.16 0.12 -0.10 -0.14 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 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 0.01 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 0.01 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.05 -0.05 0.01 0.25 0.22 -0.11 0.32 0.10 -0.17 0.11 0.33 -0.01 0.00 -0.00 0.01 -0.02 -0.01 0.02 -0.01 0.01 -0.03 0.02 -0.09 0.12 -0.25 0.35 -0.04 -0.11 0.39 0.22 0.13 0.42 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 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 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.03 0.01 0.02 -0.01 0.01 0.02 0.01 0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.05 0.03 0.00 0.06 -0.07 -0.06 0.04 0.27 0.43 -0.43 0.18 0.15 -0.28 0.10 0.08 0.04 -0.02 0.00 -0.05 0.05 0.03 -0.01 0.00 -0.05 0.02 -0.04 0.06 0.13 0.19 -0.20 0.05 0.31 -0.08 -0.26 -0.07 -0.32 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 0.01 -0.00 0.05 0.01 -0.04 -0.31 0.28 -0.31 -0.23 0.01 0.25 -0.12 -0.31 -0.02 0.01 -0.01 0.01 -0.02 -0.02 0.02 -0.01 0.03 -0.04 -0.01 -0.05 0.49 0.05 0.14 -0.03 0.28 0.38 0.05 -0.06 -0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 -0.03 -0.02 0.00 -0.00 0.06 -0.36 0.44 0.25 -0.05 0.01 0.05 0.38 -0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.02 -0.02 0.00 0.43 0.16 -0.01 -0.00 0.33 0.21 -0.07 -0.11 -0.28 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 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.03 -0.02 0.01 -0.04 -0.03 -0.41 0.20 -0.12 0.44 0.13 0.44 -0.11 0.34 -0.05 0.03 -0.00 0.20 -0.22 -0.11 0.14 -0.08 0.20 0.01 0.00 0.03 -0.13 0.02 -0.07 0.01 -0.05 -0.17 -0.05 -0.00 -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 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.01 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.01 0.03 0.01 -0.01 -0.01 0.01 0.17 0.07 -0.04 -0.06 -0.01 -0.15 0.05 -0.02 -0.05 0.03 -0.02 0.09 -0.15 -0.08 0.15 -0.06 0.17 -0.04 0.04 0.02 0.03 0.29 -0.32 -0.06 -0.41 0.16 0.53 -0.34 -0.23 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 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 0.02 0.01 0.02 -0.04 0.12 0.06 0.12 -0.08 0.01 0.12 -0.11 -0.02 0.30 0.02 0.14 -0.11 0.13 0.03 0.06 0.29 0.22 -0.07 -0.05 -0.07 -0.01 0.31 0.20 0.34 -0.07 0.13 0.35 0.25 0.35 -0.10 -0.06 -0.09 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.10 -0.01 0.00 0.03 0.01 0.10 -0.04 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 -0.03 -0.02 0.01 -0.00 -0.04 0.01 0.03 0.01 0.05 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 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 0.00 0.00 -0.00 0.14 -0.01 0.06 -0.01 -0.11 -0.08 -0.00 -0.14 -0.09 -0.42 0.19 -0.05 0.15 -0.03 0.05 -0.14 0.33 0.18 -0.08 0.09 0.02 -0.20 0.41 0.17 -0.41 0.25 -0.04 -0.12 0.10 0.01 -0.08 0.08 0.02 0.02 -0.04 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 0.01 -0.01 -0.02 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.02 -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 0.01 -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 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.01 0.03 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.00 0.00 0.03 -0.00 0.01 0.03 0.02 0.03 0.00 -0.00 0.00 0.01 -0.00 0.00 0.18 -0.12 0.03 -0.01 0.02 0.00 -0.01 0.36 0.16 -0.01 -0.21 -0.07 -0.29 0.13 -0.02 -0.16 0.08 -0.03 0.14 -0.21 -0.16 0.13 -0.04 0.25 -0.01 0.01 -0.01 -0.03 -0.15 0.22 0.02 0.25 -0.38 -0.36 0.16 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.07 0.02 -0.04 0.06 -0.03 0.03 0.02 0.03 0.16 0.04 0.10 0.05 0.18 0.16 -0.07 -0.18 -0.15 -0.07 0.13 0.07 -0.20 -0.05 -0.14 0.16 -0.14 -0.07 0.28 0.20 0.27 -0.20 0.13 -0.02 0.09 -0.22 -0.11 -0.32 -0.24 -0.33 -0.17 -0.14 -0.18 -0.02 0.01 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.01 -0.00 -0.02 0.01 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.02 -0.02 0.01 0.01 -0.05 0.08 -0.03 0.03 0.01 0.01 0.03 -0.09 0.02 0.02 0.02 0.02 0.01 0.01 0.01 0.01 0.01 0.01 -0.15 0.39 -0.09 0.19 -0.33 0.12 -0.04 -0.03 -0.03 0.06 0.01 0.03 0.01 0.06 0.05 -0.02 -0.05 -0.05 -0.02 0.04 0.02 -0.06 -0.01 -0.04 0.05 -0.05 -0.02 0.08 0.06 0.08 -0.06 0.04 -0.01 0.03 -0.07 -0.03 -0.09 -0.07 -0.10 -0.06 -0.05 -0.06 -0.02 -0.01 -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 0.01 -0.00 -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 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.23 -0.41 0.14 -0.17 -0.05 -0.10 -0.17 0.42 -0.09 -0.10 -0.13 -0.11 -0.02 -0.02 -0.02 -0.09 -0.07 -0.08 0.14 -0.35 0.08 0.20 -0.34 0.12 -0.02 0.04 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.07 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 0.02 -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 -0.01 0.00 -0.00 -0.22 0.40 -0.13 0.25 -0.01 0.12 -0.20 0.45 -0.11 -0.07 -0.25 -0.14 0.03 -0.06 0.01 0.04 -0.09 0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.29 -0.19 0.02 0.14 -0.26 -0.10 -0.17 0.25 0.08 -0.40 0.03 -0.15 -0.26 0.17 -0.01 0.04 0.29 0.22 0.12 -0.09 0.00 -0.01 -0.26 -0.18 0.28 -0.07 0.09 0.09 -0.15 -0.06 -0.11 0.12 0.02 0.01 -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 -0.01 -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 -0.00 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 0.04 0.03 -0.07 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.46 -0.30 0.83 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -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 -0.01 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 0.01 -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 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 0.05 -0.08 0.01 -0.50 0.85 -0.14 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.00 0.00 -0.01 0.01 -0.04 -0.03 -0.07 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.03 0.04 0.10 -0.30 -0.21 -0.41 0.02 -0.01 0.32 0.69 -0.30 0.00 0.00 0.00 -0.01 -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 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 0.00 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 -0.01 0.00 -0.02 -0.03 -0.01 0.18 0.31 0.10 -0.06 -0.01 -0.05 0.66 0.04 0.64 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 0.02 -0.00 0.00 -0.00 0.00 -0.01 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.04 -0.06 -0.02 0.46 0.76 0.26 0.02 0.00 0.02 -0.27 -0.02 -0.26 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.02 -0.52 0.01 -0.02 0.11 -0.12 0.38 0.28 0.67 -0.13 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.01 -0.03 -0.02 -0.03 0.00 -0.00 0.04 0.08 -0.04 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -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 0.14 -0.01 0.01 -0.01 0.01 -0.04 0.04 0.09 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.07 -0.06 -0.01 -0.12 0.31 0.23 0.72 -0.06 0.02 0.20 0.44 -0.20 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 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.05 0.02 0.72 -0.03 0.04 -0.07 0.06 -0.21 0.22 0.57 -0.11 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.03 -0.06 -0.05 -0.12 0.01 0.00 -0.04 -0.08 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 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -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 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.00 -0.04 0.05 -0.01 0.19 -0.04 0.60 0.21 -0.54 -0.51 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.03 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 0.03 -0.00 0.00 0.01 -0.01 0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.03 -0.01 0.02 0.01 0.06 -0.06 -0.03 -0.23 0.65 0.46 -0.54 0.03 -0.01 0.05 0.08 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.03 -0.07 0.42 -0.01 0.02 0.23 -0.25 0.81 -0.08 -0.16 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.02 -0.04 -0.03 0.03 -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 0.01 0.01 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.02 -0.09 -0.07 0.00 0.02 0.01 0.03 -0.00 0.02 0.05 -0.06 -0.01 0.26 0.02 0.14 -0.07 -0.21 -0.18 -0.60 0.65 0.14 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.06 -0.04 -0.00 0.00 -0.00 0.03 0.01 0.02 0.13 0.67 0.49 0.00 0.01 0.01 0.05 -0.00 0.02 0.01 -0.01 -0.00 -0.41 -0.03 -0.23 -0.04 -0.12 -0.10 -0.14 0.15 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -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 0.01 0.00 0.01 -0.02 0.00 -0.01 0.05 0.24 0.17 -0.02 -0.06 -0.05 -0.12 0.00 -0.06 0.02 -0.01 -0.00 0.27 0.02 0.15 0.21 0.64 0.54 -0.15 0.15 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 -0.00 -0.00 -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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -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 -0.01 -0.00 -0.00 -0.06 -0.00 -0.03 0.06 0.34 0.25 0.01 0.02 0.02 0.09 -0.00 0.05 -0.02 0.02 0.01 0.68 0.05 0.37 -0.08 -0.25 -0.21 0.20 -0.22 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.00 -0.00 -0.00 -0.00 0.00 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 -0.03 -0.10 0.23 -0.07 0.74 -0.16 0.45 0.40 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 -0.08 0.01 -0.04 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.00 -0.01 -0.01 0.88 -0.03 0.44 0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.04 0.12 0.10 -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 0.01 -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 7 7 5 6 6 6 1 6 1 6 1 1 1 7 1 7 6 1 1 1 6 1 1 6 1 1 1 6 1 6 1 5 1 298.150 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 7 7 5 6 6 6 1 6 1 6 1 1 1 7 1 7 6 1 1 1 6 1 1 6 1 1 1 6 1 6 1 5 1 14.00307 14.00307 11.00931 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 14.00307 1.00783 14.00307 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 11.00931 1.00783 215.16393 3569.90750 3617.68931 6217.84459 0.79238 0.61002 0.00302 -0.61002 0.79236 0.00553 9.9E-4 -0.00622 0.99998 asymmetric 1 0.02426 0.02394 0.01393 0.50554 0.49887 0.29025 709269.5 27.18 47.37 63.97 78.30 99.79 120.08 139.07 174.16 206.24 213.89 261.44 344.58 351.31 419.29 457.66 466.76 560.01 579.06 609.23 617.66 658.36 663.75 688.52 781.43 902.47 959.96 984.17 1014.61 1036.81 1115.01 1177.81 1191.70 1248.92 1253.01 1266.42 1267.09 1291.88 1295.98 1381.58 1434.91 1446.99 1488.45 1499.81 1509.51 1540.67 1542.87 1564.37 1567.47 1572.09 1605.55 1619.42 1636.55 1647.14 1682.14 1685.52 1742.90 1798.82 1925.41 1951.67 1962.85 2004.97 2018.11 2034.79 2059.89 2093.05 2095.88 2111.31 2133.35 2157.44 2164.71 2188.08 2241.96 2394.81 2417.42 2439.67 2465.64 3475.96 3749.30 4322.00 4335.34 4342.65 4354.36 4465.17 4478.03 4517.29 4527.27 4542.45 4633.70 4656.29 4667.59 4673.81 4698.92 4708.17 0.270146 0.287458 0.288402 0.222171 -658.981721 -658.964409 -658.963465 -659.029697 180.383 63.249 139.396 0.000 0.000 1.377 0.889 2.981 42.002 0.889 2.981 32.751 178.605 57.287 63.265 1 0.593 1.986 6.747 2 0.594 1.983 5.645 3 0.595 1.980 5.050 4 0.596 1.976 4.650 5 0.598 1.969 4.172 6 0.600 1.961 3.808 7 0.603 1.952 3.521 8 0.609 1.932 3.084 9 0.616 1.910 2.759 10 0.618 1.904 2.689 11 0.630 1.865 2.311 12 0.657 1.780 1.807 13 0.659 1.772 1.772 14 0.687 1.690 1.466 15 0.704 1.639 1.320 16 0.709 1.627 1.288 17 0.757 1.493 1.003 18 0.768 1.465 0.954 19 0.786 1.419 0.880 20 0.791 1.406 0.861 21 0.816 1.344 0.773 22 0.819 1.336 0.762 23 0.835 1.298 0.714 24 0.898 1.155 0.559 0.116787e+23 22.067395 50.812056 0.146740e+08 7.166548 16.501586 0.200000e+01 0.301030 0.693147 0.124053e+09 8.093608 18.636221 0.320782e+07 6.506210 14.981101 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3538 -3.7796 -1.0289 4.5699 -82.5057 -99.9851 -95.5182 -6.8405 0.1251 2.5640 10.1640 -7.3155 -2.8485 -6.8405 0.1251 2.5640 31.6164 -46.2427 1.5159 21.2575 -31.6199 9.3537 -3.6347 -15.9007 -17.2013 -2.3695 -2240.9465 -2665.6415 -502.6752 -49.8611 41.6521 -9.6157 52.7478 -5.9294 0.1147 -840.5527 -485.9233 -503.6460 22.5292 -16.8735 10.3694 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -659.2518671 0.754258 0. 0.750013 2.159E-9 6.243E-6 0.2701465 0.2874578 -658.9644093 -658.9634651 -659.0296966 -0.6796704,2.5387071,-1.8590367,7.9540323,2.5692113,0.2081272 C01 [X(C10H17B2N4)] -1.6858145 -0.2894517 -0.5539668 -0.5418606 0.1391486 -0.2002752 -0.161004 -0.5496646 0.1658906 -0.0635052 0.0200667 -0.3405228 -0.5672236 -0.1246772 0.0175008 0.1429483 -0.5867384 0.0077499 -0.239146 0.1923671 -0.3769592 1.283163 0.0282244 0.0624814 0.3343425 0.5433668 -0.0672044 0.3894269 -0.1059605 0.3742597 0.2374437 -0.2852938 0.1248481 0.2295886 -0.0125518 0.0510675 -0.0658901 -0.0613373 0.065498 0.193658 0.1729592 -0.1062343 -0.1179525 0.775801 0.1639663 0.1106663 0.3286333 0.0907054 -0.305296 0.4189387 -0.1321178 0.0354676 -0.0776003 -0.1069522 -0.1111606 0.2267809 -0.116103 0.2492078 0.0358138 -0.0178607 0.0299129 0.1045946 -0.0066845 0.0055519 -0.0044941 0.1044701 -0.1427745 -0.5235212 0.0893153 -0.12516 -0.522975 -0.0772914 0.0464587 -0.0590315 -0.052849 0.2157722 0.0365081 0.0137284 0.0323886 0.0629233 0.0077042 0.0178922 -0.0526454 0.0722895 0.1601675 -0.0686424 0.0608987 0.0228631 0.4534293 -0.0394213 0.0730324 -0.3682621 0.0027097 0.0741819 -0.0247538 -0.0041313 -0.0368852 0.0097448 0.052625 -0.0013962 0.0523007 0.0957686 0.0508848 0.0145968 -0.0431109 0.0345965 0.0532903 0.0613622 -0.0370909 0.0485053 0.0721831 -0.0185056 -0.0479357 -0.0369039 -0.0435642 0.0836564 -0.0041683 -0.0347382 -0.0113093 0.0962419 -0.6285397 0.255741 0.0238138 -0.1714454 -0.4064842 -0.032263 -0.1247144 0.0991706 -0.0867865 -0.3210985 -0.0132413 0.0519385 -0.031325 -0.1037692 -0.0583342 0.0323818 -0.0519877 -0.2286119 -0.4875283 -0.4193833 -0.1241657 -0.2979156 -1.2218059 -0.1035193 -0.0760974 -0.0219267 -0.490973 0.3663486 -0.0065384 0.1580202 0.0011588 0.3284811 0.0908403 0.2416484 0.2788478 0.3508241 -0.0028607 -0.0774351 -0.0488405 -0.0727044 -0.1652311 -0.0573397 -0.0249779 0.0038888 0.0517605 0.0075034 0.0012234 0.0840407 -0.020965 0.0694175 0.0582412 0.0072065 -0.0069012 -0.089737 -0.1203008 0.001447 -0.0471028 0.0777274 0.0139952 0.0246775 -0.0248734 -0.0934191 -0.0031865 0.1755702 0.7291277 0.1747479 0.2631332 0.2624473 -0.0102431 0.0339041 -0.2830745 -0.0522149 0.0416317 -0.0357807 0.0093663 -0.0300192 0.0812286 0.0071817 0.0409852 0.0458379 -0.0741924 -0.0482081 -0.0178546 -0.0686757 0.0192831 0.0820147 0.0533047 -0.1002479 0.0424423 -0.0230074 0.1574326 -0.0727742 -0.1050255 0.0666699 0.4618754 -0.0856192 -0.1620127 -0.2410708 0.3586639 -0.0685185 0.0549608 -0.1092931 -0.0158619 0.0652505 0.0022001 -0.0450483 0.0452698 -0.0382205 0.0286907 -0.104272 0.0279265 -0.0710995 -0.1566948 0.0182478 0.0062094 -0.0410975 0.0334434 -0.0069571 -0.0275876 0.0716529 -0.0035499 0.0344115 -0.0510778 0.0877828 0.0909052 -0.0195329 -0.1545187 -0.3450247 0.1938062 -0.476065 0.192704 -0.0389622 0.1564321 -0.0210994 -0.1108667 -0.1099811 0.1269034 -0.0415687 0.1932894 -0.1642202 0.0790332 -0.0827392 0.0683162 0.0367706 -0.3548394 0.1779316 -0.0753262 0.2417002 0.1236981 -0.2259707 -0.2022481 -0.2309145 0.1443627 -0.0001227 -0.0295319 0.0266478 -0.1305643 -0.129085 0.1584132 0.0741698 0.1469641 -0.0694301 1.0782942 0.0665695 -0.0617257 0.1218963 0.4010443 0.0036286 0.0150094 0.0032988 0.3785896 -0.4408163 -0.0358462 0.0316246 -0.0408855 -0.106554 -0.0410826 0.0571285 -0.0390639 -0.1553473 205.5208563|16.064376|189.3274169|6.9427853|-9.1152281|119.061025 0.000003799 0.000016142 -0.000001711 0.000014225 -0.000012262 0.000018407 -0.000013554 -0.000021128 -0.000012640 -0.000004139 0.000001980 -0.000000806 -0.000015297 0.000007480 -0.000011048 0.000001633 0.000004716 -0.000003070 0.000005424 -0.000001261 0.000004283 0.000006304 0.000000017 0.000001147 -0.000001280 -0.000008947 0.000000571 -0.000006112 -0.000000702 -0.000001330 0.000000273 0.000000907 0.000000075 0.000001015 0.000003721 -0.000001059 0.000001983 0.000001117 -0.000001183 0.000009837 -0.000001215 0.000006975 0.000002797 0.000014663 -0.000005596 0.000004741 -0.000000607 0.000002686 -0.000001511 0.000007838 -0.000006992 -0.000000357 0.000001357 0.000002364 0.000002180 -0.000006460 -0.000000224 0.000004671 -0.000006875 0.000008727 -0.000007662 0.000004777 0.000000501 -0.000001644 0.000001244 -0.000000988 -0.000001420 0.000000998 -0.000000401 0.000011087 0.000001698 0.000000267 0.000002627 -0.000001649 -0.000001630 0.000000883 -0.000000553 0.000000726 -0.000004212 -0.000002276 -0.000005128 0.000001826 -0.000004443 0.000007023 -0.000004305 -0.000000824 -0.000003587 -0.000007614 0.000007202 0.000000300 0.000000114 -0.000006467 0.000001569 0.000000689 0.000000389 -0.000004758 -0.000006999 -0.000000578 0.000006530 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:.6523,-1.7904,.7323;.1832,.4449,-.5484;-.243,-.617,.4341;-2.0912,-2.3785,.453;-2.4549,-.489,-.8584;-3.3399,-2.8856,.1403;-1.3673,-2.8888,1.0911;-3.7157,-.9492,-1.2267;-2.0143,.4357,-1.2274;-4.1683,-2.1593,-.7194;-3.6528,-3.8421,.5594;-4.3272,-.3484,-1.9002;-5.1555,-2.5401,-.9895;-1.6665,-1.2048,-.0449;-.4744,-.054,1.5083;-2.2429,2.901,.6927;-1.2405,2.9269,1.731;-.8041,3.9358,1.8026;-1.7001,2.6825,2.6987;-.4264,2.2046,1.539;-3.2515,1.967,.7546;-3.5301,1.6123,1.7496;-4.0391,2.0552,.0004;-1.7945,3.3498,-.6051;-2.6527,3.4302,-1.2885;-1.3326,4.346,-.5204;-1.0511,2.6511,-1.0353;1.9112,-1.6749,.5088;2.5592,-2.5318,.781;1.438,.5886,-.7793;1.7395,1.4106,-1.4592;2.5059,-.3853,-.1591;3.6951,-.1713,-.2276; Gaussian 16 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C10H17B2N4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:.6523,-1.7904,.7323;.1832,.4449,-.5484;-.243,-.617,.4341;-2.0912,-2.3785,.453;-2.4549,-.489,-.8584;-3.3399,-2.8856,.1403;-1.3673,-2.8888,1.0911;-3.7157,-.9492,-1.2267;-2.0143,.4357,-1.2274;-4.1683,-2.1593,-.7194;-3.6528,-3.8421,.5594;-4.3272,-.3484,-1.9002;-5.1555,-2.5401,-.9895;-1.6665,-1.2048,-.0449;-.4744,-.054,1.5083;-2.2429,2.901,.6927;-1.2405,2.9269,1.731;-.8041,3.9358,1.8026;-1.7001,2.6825,2.6987;-.4264,2.2046,1.539;-3.2515,1.967,.7546;-3.5301,1.6123,1.7496;-4.0391,2.0552,.0004;-1.7945,3.3498,-.6051;-2.6527,3.4302,-1.2885;-1.3326,4.346,-.5204;-1.0511,2.6511,-1.0353;1.9112,-1.6749,.5088;2.5592,-2.5318,.781;1.438,.5886,-.7793;1.7395,1.4106,-1.4592;2.5059,-.3853,-.1591;3.6951,-.1713,-.2276; chk=10_p_TMA.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 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 14 12 1 1 1 12 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 2 0 1 1 1 0 1 1 0 1 1 1 0 1 0 1 3 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_p_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1031.1298734516 33 33 33 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 -0.0241472051 0.000000 2.618607 0.000000 1.505805 1.508225 0.000000 2.819748 3.761373 2.553294 0.000000 3.725456 2.815717 2.565075 2.328573 0.000000 4.181893 4.896901 3.850217 1.383571 2.743035 0.000000 2.326805 4.025629 2.618526 1.091568 3.277512 2.189823 0.000000 4.860517 4.195833 3.863692 2.739188 1.391714 2.399883 3.827359 0.000000 3.988350 2.300072 2.646949 3.278624 1.088746 3.828677 4.104367 2.193729 0.000000 5.047974 5.074170 4.372348 2.395170 2.396841 1.397391 3.414004 1.388022 3.410524 0.000000 4.772168 5.858448 4.695114 2.142900 3.832550 1.090179 2.532790 3.400469 4.917009 2.175541 0.000000 5.814231 4.775023 4.711901 3.828642 2.147226 3.402278 4.915486 1.090197 2.533170 2.167683 4.325563 0.000000 6.103885 6.132438 5.464212 3.390675 3.393679 2.166096 4.335972 2.158760 4.333432 1.092007 2.520431 2.513707 0.000000 2.514766 2.529140 1.612877 1.343882 1.340008 2.379065 2.053256 2.379269 2.051893 2.761348 3.356531 3.354802 3.853346 0.000000 2.210613 2.216178 1.234629 3.021754 3.116514 4.254508 3.001219 4.334418 3.177256 4.799957 5.035127 5.152503 5.859342 2.271087 0.000000 5.512997 3.668633 4.054954 5.287118 3.734037 5.915553 5.869135 4.547258 3.133214 5.595353 6.890246 4.650417 6.396750 4.211152 3.538999 0.000000 5.180085 3.658273 3.903337 5.523066 4.455099 6.381494 5.852155 5.467955 3.944229 6.359690 7.280907 5.782789 7.253671 4.517316 3.085818 1.443366 0.000000 6.004640 4.322967 4.786958 6.583900 5.420725 7.464902 6.884588 6.443330 4.784965 7.404565 8.375909 6.669079 8.286507 5.530104 4.014146 2.091039 1.101506 0.000000 5.422874 4.370102 4.258888 5.550634 4.825024 6.343369 5.808105 5.714939 4.534455 6.420121 7.138623 6.102267 7.267546 4.758102 3.226114 2.089567 1.098902 1.782311 0.000000 4.216024 2.797459 3.035784 4.995607 4.137397 6.029577 5.198910 5.330584 3.647434 6.176243 6.923328 5.793306 7.160283 3.958637 2.259337 2.121474 1.105109 1.791342 1.787616 0.000000 5.418355 3.976430 3.978799 4.507848 3.044365 4.892170 5.219392 3.556044 2.793547 4.476562 5.826266 3.683229 5.194307 3.634795 3.516342 1.376024 2.432843 3.311157 2.588091 2.941565 0.000000 5.486858 4.520211 4.183893 4.435917 3.517444 4.780871 5.036908 3.931110 3.541772 4.552729 5.584052 4.219000 5.233143 3.824766 3.488817 2.105872 2.640260 3.582246 2.322741 3.166720 1.092442 0.000000 6.110157 4.552182 4.662531 4.863832 3.117694 4.992007 5.724593 3.261433 2.868813 4.277472 5.936356 3.077741 4.831424 4.032219 4.407883 2.102655 3.403951 4.153242 3.625640 3.929533 1.094048 1.874794 0.000000 5.847841 3.514648 4.384338 5.832762 3.903415 6.467178 6.479135 4.749600 2.987906 5.999848 7.518862 4.665683 6.792242 4.590669 4.218382 1.444645 2.437845 2.668572 3.371913 2.789346 2.425663 3.402364 2.661012 0.000000 6.500894 4.183556 5.015352 6.090075 3.947682 6.511756 6.873407 4.506973 3.062420 5.819213 7.569774 4.178032 6.480522 4.899174 4.970541 2.091223 3.371140 3.636961 4.167041 3.801736 2.583306 3.647499 2.339606 1.100000 0.000000 6.570013 4.185347 5.170086 6.836837 4.975073 7.534091 7.412168 5.849561 4.031802 7.099298 8.578763 5.736660 7.890041 5.581121 4.920574 2.094846 2.662880 2.417394 3.642143 3.106117 3.311700 4.177941 3.583879 1.101359 1.780848 0.000000 5.074723 2.574420 3.673197 5.347299 3.444143 6.105379 5.942324 4.483136 2.423354 5.740772 7.174513 4.525250 6.617859 4.028280 3.757613 2.114006 2.786441 3.124911 3.790162 2.686407 2.917781 3.870419 3.218067 1.107194 1.798994 1.793684 0.000000 1.283792 2.932148 2.401145 4.064205 4.726404 5.401506 3.544178 5.932984 4.783188 6.221229 5.971401 6.817693 7.275421 3.650719 3.052500 6.183019 5.710017 6.366086 6.068357 4.645123 6.322813 6.477135 7.041228 6.341997 7.079700 6.916191 5.465697 0.000000 2.046524 4.034033 3.411622 4.664533 5.657054 5.944408 3.954909 6.775652 5.810050 6.902873 6.352598 7.705771 7.915282 4.505535 3.983883 7.251416 6.718459 7.361025 7.000591 5.649977 7.348759 7.429067 8.073889 7.447735 8.184870 8.008995 6.572295 1.108222 0.000000 2.926128 1.283877 2.398263 4.772631 4.040093 5.978682 4.843594 5.396757 3.484608 6.243815 6.880409 5.947425 7.301153 3.659705 3.050142 4.589420 4.352409 4.785037 5.131171 3.385604 5.122889 5.667888 5.723391 4.254763 5.006746 4.675591 3.242616 2.647077 3.664528 0.000000 4.028806 2.045507 3.409723 5.717411 4.643613 6.842288 5.885657 5.948263 3.885311 6.942206 7.793803 6.331995 7.960521 4.521218 3.981521 4.765694 4.621372 4.846228 5.544140 3.783035 5.488248 6.173003 5.994882 4.120567 4.837343 4.351570 3.083183 3.663746 4.607889 1.108504 0.000000 2.490957 2.497139 2.821732 5.047923 5.010976 6.365176 4.778320 6.337646 4.716757 6.928670 7.099015 7.051564 8.001874 4.253672 3.431091 5.837512 5.345925 5.785861 5.938813 4.264988 6.286182 6.638293 6.987051 5.713417 6.514984 6.103292 4.758096 1.569388 2.343934 1.572805 2.345802 0.000000 3.577894 3.579963 4.018106 6.230303 6.190488 7.549484 5.895027 7.518177 5.828030 8.125730 8.251423 8.196775 9.193741 5.463362 4.517956 6.748798 6.147814 6.421305 6.768783 5.074778 7.334355 7.700277 8.051576 6.532741 7.375090 6.765397 5.580778 2.446483 2.806948 2.444747 2.800695 1.210226 0.000000 C10H17B2N4(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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:.903,2.466,.6912;-.8684,1.1804,-.7462;.1625,1.1989,.3545;2.4514,.1096,.661;.9672,-.9544,-.7837;3.3986,-.8832,.4841;2.5998,.9903,1.2887;1.8811,-1.9772,-1.0191;-.0078,-.8889,-1.2637;3.1105,-1.9465,-.3755;4.3525,-.8164,1.0076;1.6127,-2.7869,-1.698;3.8432,-2.7395,-.5399;1.2646,.0663,.0319;-.3948,.8178,1.3882;-2.4248,-1.9222,.4415;-2.9164,-.9609,1.3994;-4.0158,-.9144,1.35;-2.6313,-1.2681,2.4153;-2.5131,.0513,1.2149;-1.2067,-2.5246,.6576;-.8862,-2.6224,1.6974;-.9279,-3.3169,-.0436;-2.8599,-1.7104,-.9197;-2.5566,-2.5633,-1.5447;-3.9581,-1.6351,-.9567;-2.4276,-.7809,-1.3379;.374,3.5906,.3694;.9108,4.5124,.6698;-1.4214,2.2907,-1.0776;-2.2181,2.2527,-1.8474;-.9622,3.6582,-.4509;-1.5748,4.6878,-.6225; 0.5055428 0.4988657 0.2902519 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= 826 826 826 826 826 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -659.621895316476 -659.789316179459 -0.167420862983 -659.962757690031 -0.173441510572 -659.962995089797 -0.000237399766 -659.963043919545 -0.000048829748 -659.963061815643 -0.000017896099 -659.963062787702 -0.000000972059 -659.963063093280 -0.000000305577 -659.963063164979 -0.000000071699 -659.963063182520 -0.000000017542 -659.963063187623 -0.000000005103 -659.963063188919 -0.000000001296 -659.963063189435 -0.000000000516 -659.963063189629 -0.000000000194 -659.963063189718 -0.000000000088 -659.963063189762 -0.000000000044 -659.963063190 16 0.7551 6.562703242193e+02 -3.595586188228e+03 1.248247074572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571464960 LenY= 1570773568 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. 0.7551 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 N N B C C C H C H C H H H N H N C H H H C H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 11 1 -0.00025 0.00295 0.00041 -0.00145 0.00823 0.00111 0.00008 0.00147 0.00118 -0.00083 -0.00033 -0.00023 -0.00003 0.00369 -0.00008 0.04419 -0.00600 0.00176 0.00102 0.00648 0.08694 -0.00609 -0.00418 -0.00200 0.00131 0.00091 0.00640 0.00008 -0.00002 -0.00009 -0.00001 -0.00002 -0.00000 -0.08118 0.95176 0.59373 -1.63527 9.25021 1.24336 0.36228 1.64932 5.25939 -0.93556 -1.49301 -1.01584 -0.11228 1.19271 -0.37732 14.27720 -6.73991 7.88718 4.54650 28.97819 97.73760 -27.22478 -18.70318 -2.25044 5.85750 4.08265 28.60613 0.08578 -0.09839 -0.10164 -0.02778 -0.02199 -0.01486 -0.02897 0.33961 0.21186 -0.58350 3.30071 0.44366 0.12927 0.58852 1.87668 -0.33383 -0.53274 -0.36248 -0.04007 0.42559 -0.13464 5.09446 -2.40497 2.81434 1.62231 10.34014 34.87520 -9.71448 -6.67376 -0.80301 2.09010 1.45679 10.20738 0.03061 -0.03511 -0.03627 -0.00991 -0.00785 -0.00530 -0.02708 0.31747 0.19805 -0.54547 3.08554 0.41474 0.12085 0.55015 1.75434 -0.31207 -0.49802 -0.33885 -0.03745 0.39785 -0.12586 4.76236 -2.24819 2.63088 1.51655 9.66608 32.60175 -9.08121 -6.23871 -0.75067 1.95385 1.36182 9.54198 0.02861 -0.03282 -0.03390 -0.00927 -0.00733 -0.00496 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 0.001218 -0.001195 -0.001554 0.004229 0.003354 -0.004481 0.000949 0.000484 -0.000052 0.003337 0.002480 0.001176 0.002050 -0.018957 -0.001749 0.136245 -0.000889 0.004028 -0.003015 -0.003110 0.097916 -0.021066 -0.023750 -0.002166 -0.003361 0.003739 -0.003464 -0.000614 -0.000321 -0.000853 -0.000928 -0.000824 -0.000402 0.002862 0.004874 0.003335 -0.000092 -0.002023 -0.003680 0.000230 -0.005875 -0.002004 -0.001865 -0.001827 -0.002277 -0.000923 -0.002522 0.004710 0.196685 -0.000468 -0.000843 -0.003274 0.006623 0.193454 -0.023299 0.022391 -0.014201 -0.006642 -0.005095 -0.001687 0.000222 0.000740 0.002058 0.001328 0.001080 0.000789 -0.004080 -0.003679 -0.001781 -0.004136 -0.001331 0.008161 -0.001179 0.005391 0.002056 -0.001471 -0.000654 0.001101 -0.001126 0.021479 -0.002962 -0.332930 0.001356 -0.003185 0.006289 -0.003512 -0.291370 0.044365 0.001359 0.016367 0.010003 0.001356 0.005151 0.000392 -0.000419 -0.001205 -0.000400 -0.000256 -0.000387 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 0.001409 0.002553 0.001921 -0.000605 -0.003881 0.008228 0.001221 0.006384 0.005622 0.001833 0.000811 -0.000176 -0.000644 0.023053 0.002249 0.551043 -0.009299 -0.006806 -0.002791 -0.005182 0.545655 0.023193 0.003075 -0.004002 0.001161 -0.002114 -0.003185 0.000402 0.000422 -0.000144 -0.000386 -0.000053 -0.000077 0.000815 -0.001556 -0.000912 0.003819 0.009483 -0.010669 0.000582 -0.012606 -0.006494 -0.002429 0.001038 -0.003465 -0.000559 -0.027505 0.000005 -0.173765 -0.005807 -0.005728 -0.005649 -0.001365 -0.229447 0.021879 -0.031124 0.011939 0.005823 0.008754 0.004103 -0.001318 -0.000000 0.000248 0.000238 -0.000015 0.000020 0.000246 -0.003969 -0.000802 0.003711 0.004446 -0.014546 0.000420 -0.010146 -0.007751 -0.000826 -0.000650 0.001573 0.000018 -0.041652 0.002452 -0.183849 0.012814 0.003442 0.006996 0.005190 -0.250035 -0.014897 0.034379 -0.003756 0.003076 -0.002290 -0.006851 0.000167 0.000119 -0.001135 -0.001241 -0.000196 -0.000212 -0.1474 -0.0051 0.9891 0.8482 -0.515 0.1238 0.5087 0.8572 0.0802 -0.0042 5.0E-4 0.0037 -0.162 0.019 0.144 -0.058 0.007 0.051 -0.054 0.006 0.048 1 N 14 0.1505 0.3258 0.9334 0.9342 -0.3558 -0.0265 0.3235 0.8759 -0.3579 -0.0053 -0.0021 0.0074 -0.205 -0.082 0.287 -0.073 -0.029 0.102 -0.068 -0.027 0.096 2 N 14 0.7665 -0.1614 0.6217 -0.5466 0.3444 0.7633 0.3373 0.9248 -0.1758 -0.0027 -0.0015 0.0042 -0.462 -0.255 0.717 -0.165 -0.091 0.256 -0.154 -0.085 0.239 3 B 11 -0.2984 -0.4486 0.8425 -0.3176 0.879 0.3556 0.9001 0.1615 0.4047 -0.0075 0.0016 0.0058 -1.002 0.218 0.783 -0.357 0.078 0.28 -0.334 0.073 0.261 4 C 13 -0.5386 -0.5021 0.6766 -0.2867 0.8643 0.4132 0.7923 -0.0285 0.6095 -0.0122 0.0014 0.0108 -1.634 0.186 1.448 -0.583 0.067 0.517 -0.545 0.062 0.483 5 C 13 -0.2414 0.858 0.4534 0.8728 -0.0122 0.4879 -0.4242 -0.5136 0.7459 -0.0137 -0.0106 0.0242 -1.836 -1.417 3.253 -0.655 -0.506 1.161 -0.612 -0.473 1.085 6 C 13 -0.1865 -0.1157 0.9756 -0.5947 0.8037 -0.0184 0.782 0.5836 0.2187 -0.0013 -7.0E-4 0.002 -0.715 -0.364 1.079 -0.255 -0.13 0.385 -0.238 -0.122 0.36 7 H 1 0.2144 0.7689 0.6024 0.7961 -0.4949 0.3484 -0.566 -0.4049 0.7181 -0.012 -0.009 0.021 -1.616 -1.208 2.824 -0.577 -0.431 1.008 -0.539 -0.403 0.942 8 C 13 -0.1389 0.827 0.5448 0.833 -0.2 0.5159 -0.5356 -0.5254 0.6611 -0.0081 -0.0054 0.0135 -4.297 -2.894 7.191 -1.533 -1.033 2.566 -1.433 -0.965 2.399 9 H 1 0.1433 0.5922 0.793 -0.4444 0.7544 -0.4831 0.8843 0.2831 -0.3713 -0.0025 -0.0024 0.0049 -0.339 -0.324 0.663 -0.121 -0.116 0.237 -0.113 -0.108 0.221 10 C 13 -0.2397 0.8551 0.4597 -0.1612 -0.502 0.8497 0.9574 0.1296 0.2582 -0.0024 -5.0E-4 0.0029 -1.282 -0.249 1.531 -0.458 -0.089 0.546 -0.428 -0.083 0.511 11 H 1 -0.3969 0.727 -0.5603 0.6135 0.6642 0.4272 -0.6828 0.1742 0.7096 -0.0034 -0.0014 0.0048 -1.811 -0.762 2.572 -0.646 -0.272 0.918 -0.604 -0.254 0.858 12 H 1 0.226 0.3852 0.8947 0.1134 0.9018 -0.4169 0.9675 -0.1957 -0.1601 -0.0013 -0.001 0.0023 -0.672 -0.54 1.213 -0.24 -0.193 0.433 -0.224 -0.18 0.404 13 H 1 -0.6471 0.7297 0.2208 0.6596 0.3905 0.6423 -0.3824 -0.5612 0.734 -0.0356 -0.0321 0.0677 -1.372 -1.238 2.609 -0.489 -0.442 0.931 -0.458 -0.413 0.87 14 N 14 0.3508 -0.3396 0.8727 0.897 -0.1457 -0.4173 0.2688 0.9292 0.2535 -0.0039 -0.0021 0.006 -2.088 -1.129 3.217 -0.745 -0.403 1.148 -0.697 -0.377 1.073 15 H 1 0.1255 0.1872 0.9743 0.7315 -0.6809 0.0367 0.6702 0.708 -0.2224 -0.3906 -0.3854 0.776 -15.066 -14.864 29.93 -5.376 -5.304 10.68 -5.026 -4.958 9.984 16 N 14 0.3222 0.7736 -0.5457 0.8193 0.0609 0.5701 -0.4742 0.6308 0.6142 -0.0134 -0.0056 0.019 -1.795 -0.754 2.55 -0.641 -0.269 0.91 -0.599 -0.252 0.85 17 C 13 0.5715 0.208 0.7938 0.3255 0.8305 -0.452 0.7533 -0.5167 -0.4069 -0.0064 -0.0054 0.0118 -3.418 -2.873 6.291 -1.22 -1.025 2.245 -1.14 -0.958 2.098 18 H 1 -0.1025 0.8613 -0.4976 0.9211 0.2711 0.2794 -0.3755 0.4297 0.8212 -0.007 -0.0056 0.0125 -3.726 -2.961 6.687 -1.329 -1.057 2.386 -1.243 -0.988 2.231 19 H 1 -0.5263 -0.4938 0.6922 0.772 0.0637 0.6324 -0.3564 0.8672 0.3477 -0.0062 -0.0047 0.0108 -3.296 -2.484 5.78 -1.176 -0.886 2.062 -1.099 -0.829 1.928 20 H 1 0.746 -0.6644 0.0456 0.1654 0.2511 0.9537 0.6451 0.7039 -0.2972 -0.4021 -0.397 0.799 -53.954 -53.27 107.224 -19.252 -19.008 38.26 -17.997 -17.769 35.766 21 C 13 0.6855 -0.6801 -0.2598 0.6828 0.7244 -0.0946 0.2525 -0.1126 0.961 -0.0524 5.0E-4 0.0519 -27.941 0.271 27.67 -9.97 0.097 9.873 -9.32 0.09 9.23 22 H 1 0.717 -0.3164 0.6212 0.6562 0.6072 -0.448 -0.2354 0.7288 0.643 -0.0521 3.0E-4 0.0517 -27.784 0.185 27.599 -9.914 0.066 9.848 -9.268 0.062 9.206 23 H 1 0.2836 0.9589 0.0068 0.8503 -0.2482 -0.4641 0.4434 -0.1374 0.8857 -0.0154 -0.0075 0.0229 -2.068 -1.008 3.076 -0.738 -0.36 1.098 -0.69 -0.336 1.026 24 C 13 -0.0633 0.9859 -0.1549 0.9361 0.0048 -0.3516 0.3459 0.1672 0.9232 -0.0072 -0.0055 0.0127 -3.842 -2.957 6.799 -1.371 -1.055 2.426 -1.281 -0.986 2.268 25 H 1 -0.5538 0.3877 0.7369 0.3837 0.9042 -0.1874 0.739 -0.179 0.6495 -0.0064 -0.0055 0.0119 -3.43 -2.944 6.373 -1.224 -1.05 2.274 -1.144 -0.982 2.126 26 H 1 0.4618 0.8235 0.3296 0.8223 -0.2582 -0.507 0.3324 -0.5052 0.7964 -0.0062 -0.005 0.0112 -3.316 -2.664 5.981 -1.183 -0.951 2.134 -1.106 -0.889 1.995 27 H 1 0.8063 -0.2257 0.5468 0.135 0.9702 0.2013 -0.5759 -0.0885 0.8127 -0.0016 3.0E-4 0.0013 -0.217 0.042 0.175 -0.078 0.015 0.063 -0.073 0.014 0.059 28 C 13 0.7896 -0.3206 0.5232 -0.5198 0.1037 0.848 0.3261 0.9415 0.0848 -5.0E-4 -4.0E-4 9.0E-4 -0.263 -0.216 0.479 -0.094 -0.077 0.171 -0.088 -0.072 0.16 29 H 1 -0.2512 0.277 0.9274 0.9658 0.1356 0.2211 -0.0645 0.9513 -0.3016 -0.0016 -8.0E-4 0.0024 -0.216 -0.11 0.326 -0.077 -0.039 0.116 -0.072 -0.037 0.109 30 C 13 -0.4243 0.3621 0.83 0.8929 0.3196 0.3171 -0.1504 0.8756 -0.4589 -0.0011 -0.001 0.002 -0.567 -0.524 1.091 -0.202 -0.187 0.389 -0.189 -0.175 0.364 31 H 1 0.9988 0.0316 0.0372 -0.0413 0.1409 0.9892 -0.026 0.9895 -0.142 -8.0E-4 -3.0E-4 0.0011 -0.141 -0.048 0.19 -0.05 -0.017 0.068 -0.047 -0.016 0.063 32 B 11 PT7179.300S Wed Jul 3 14:00:37 2024 -14.50531 -14.45351 -14.39901 -14.39605 -10.35397 -10.35264 -10.33677 -10.32338 -10.32336 -10.30208 -10.30001 -10.28823 -10.28634 -10.28416 -6.83604 -6.81880 -1.10037 -1.04213 -0.98223 -0.94524 -0.93884 -0.89504 -0.80880 -0.79889 -0.76476 -0.75981 -0.71322 -0.67070 -0.65643 -0.65223 -0.60784 -0.60386 -0.58197 -0.56592 -0.56386 -0.56010 -0.55166 -0.54416 -0.53826 -0.49964 -0.49474 -0.47924 -0.47216 -0.46635 -0.46061 -0.45684 -0.45664 -0.45286 -0.44823 -0.43045 -0.40372 -0.38421 -0.37803 -0.36304 -0.34187 -0.32684 -0.26918 -0.20888 -0.01353 -0.00056 0.02564 0.07967 0.10524 0.11964 0.12927 0.13792 0.14688 0.15100 0.15441 0.15494 0.16095 0.16687 0.17155 0.17511 0.18144 0.18504 0.18791 0.19975 0.20073 0.20678 0.21551 0.21878 0.22649 0.23514 0.24195 0.24529 0.24996 0.25532 0.25774 0.26775 0.27062 0.27661 0.27898 0.28538 0.29007 0.30237 0.30891 0.31043 0.31962 0.32748 0.33300 0.33900 0.34668 0.34882 0.36064 0.36706 0.37157 0.37337 0.38277 0.38886 0.39983 0.40490 0.40946 0.41388 0.41693 0.42006 0.42364 0.43288 0.43675 0.44019 0.44964 0.45613 0.45951 0.46051 0.47053 0.47231 0.47518 0.47867 0.48384 0.49371 0.49636 0.50245 0.50431 0.51163 0.52484 0.52824 0.52995 0.53623 0.54217 0.54744 0.54979 0.55189 0.55616 0.56681 0.56955 0.57491 0.57825 0.58583 0.59406 0.59714 0.60431 0.60902 0.61122 0.62258 0.62930 0.63440 0.64699 0.65144 0.65277 0.65903 0.67787 0.68570 0.69388 0.69872 0.70324 0.71242 0.71612 0.72381 0.72901 0.73686 0.73851 0.74813 0.75802 0.77164 0.77585 0.77670 0.77946 0.78844 0.79341 0.80003 0.81452 0.81920 0.82569 0.82743 0.83837 0.84709 0.84976 0.86030 0.86712 0.87528 0.87904 0.89022 0.89814 0.90757 0.91647 0.92370 0.93064 0.94298 0.94667 0.95485 0.96237 0.97152 0.99223 0.99719 1.00463 1.01565 1.01734 1.01848 1.03651 1.03909 1.04726 1.05355 1.06053 1.06536 1.06662 1.07633 1.08142 1.09040 1.09266 1.10982 1.11246 1.12242 1.12596 1.12656 1.13782 1.15064 1.15449 1.15613 1.16133 1.16846 1.17349 1.18005 1.19073 1.19357 1.20679 1.20761 1.21946 1.22584 1.23547 1.24055 1.24709 1.26619 1.27168 1.28095 1.28431 1.29737 1.30512 1.31510 1.32235 1.32755 1.33197 1.33958 1.34577 1.35751 1.36350 1.37266 1.37740 1.38236 1.38834 1.39536 1.40940 1.41130 1.42084 1.43277 1.44112 1.44735 1.45798 1.46741 1.47727 1.48279 1.48858 1.49278 1.49509 1.50541 1.51474 1.51696 1.52555 1.53210 1.54353 1.55166 1.55629 1.55739 1.57252 1.58291 1.59433 1.60164 1.61097 1.62137 1.62469 1.63083 1.64596 1.64862 1.65856 1.67099 1.67941 1.68769 1.70211 1.70524 1.71230 1.72022 1.72593 1.72852 1.73918 1.74540 1.75179 1.76205 1.77038 1.77230 1.77746 1.78415 1.79537 1.80537 1.82087 1.83438 1.83900 1.84892 1.85595 1.87491 1.87833 1.88838 1.89536 1.90599 1.91163 1.92336 1.93055 1.93741 1.96058 1.97175 1.98291 1.99883 2.01332 2.02424 2.03354 2.04190 2.04340 2.05992 2.07700 2.09790 2.10472 2.10966 2.12072 2.13141 2.14404 2.16164 2.17159 2.18122 2.20638 2.21948 2.22132 2.24183 2.26093 2.27810 2.28714 2.30083 2.30970 2.33121 2.35882 2.36067 2.37134 2.39276 2.40140 2.41076 2.41337 2.42609 2.44647 2.45555 2.46779 2.48260 2.48323 2.49984 2.50389 2.52727 2.52981 2.54937 2.56869 2.57382 2.58832 2.60059 2.60980 2.62871 2.63465 2.64760 2.65029 2.66093 2.67020 2.68889 2.69716 2.70891 2.71343 2.72033 2.73785 2.73941 2.74610 2.75698 2.76502 2.77823 2.79295 2.80547 2.81783 2.83198 2.84244 2.85675 2.87141 2.88066 2.88496 2.89451 2.90259 2.91129 2.91413 2.92186 2.93307 2.94016 2.95451 2.96675 2.97532 2.98574 2.99836 3.00474 3.00834 3.00977 3.01577 3.03031 3.03214 3.03959 3.05061 3.05557 3.06337 3.07074 3.08109 3.09057 3.09923 3.10353 3.11325 3.11684 3.12899 3.13614 3.14526 3.15948 3.17173 3.17342 3.18197 3.18725 3.19168 3.19482 3.20435 3.22244 3.22639 3.22974 3.23789 3.24680 3.25349 3.26635 3.27390 3.27917 3.28753 3.29142 3.30309 3.30614 3.32337 3.32912 3.33595 3.34881 3.36345 3.36922 3.37462 3.39005 3.39515 3.40564 3.41444 3.42349 3.43332 3.43948 3.45324 3.45630 3.46632 3.47276 3.48224 3.48604 3.49940 3.50510 3.50861 3.51389 3.52364 3.53111 3.53692 3.54570 3.54890 3.55472 3.55798 3.56208 3.56832 3.57090 3.58773 3.59355 3.60187 3.61422 3.62060 3.62962 3.64602 3.65693 3.66126 3.66925 3.67005 3.68600 3.69707 3.70799 3.71781 3.72407 3.73117 3.73966 3.74968 3.76081 3.76559 3.76996 3.78243 3.78485 3.79477 3.79891 3.81305 3.81583 3.83346 3.85130 3.86223 3.86990 3.87186 3.87575 3.88496 3.88555 3.89175 3.90241 3.90609 3.91878 3.92633 3.93051 3.94269 3.94615 3.95358 3.96505 3.97527 3.98554 3.98905 3.99243 4.00462 4.01295 4.02217 4.03753 4.04495 4.05409 4.05840 4.07059 4.07852 4.09062 4.10078 4.11120 4.11283 4.12257 4.12855 4.13882 4.14202 4.15158 4.16019 4.16819 4.18209 4.19108 4.20892 4.21901 4.22701 4.22744 4.23995 4.25179 4.25483 4.26718 4.28042 4.28104 4.28847 4.30331 4.30871 4.31966 4.32765 4.33397 4.34578 4.35216 4.36856 4.37541 4.38202 4.39188 4.39603 4.41598 4.42670 4.43946 4.44753 4.45956 4.47374 4.48827 4.49415 4.50316 4.51315 4.52897 4.54988 4.56179 4.58674 4.62223 4.63724 4.64275 4.64930 4.65645 4.67798 4.68874 4.69714 4.70349 4.72420 4.72510 4.74995 4.76754 4.78291 4.78787 4.79369 4.79664 4.80367 4.81846 4.83149 4.83181 4.84959 4.87806 4.90888 4.91480 4.92690 4.93015 4.94525 4.95791 4.97176 4.98407 5.00960 5.01397 5.03115 5.03558 5.04925 5.06310 5.07378 5.07946 5.09310 5.09822 5.10437 5.10661 5.11475 5.13083 5.14140 5.14689 5.16048 5.16336 5.18441 5.19802 5.21649 5.23223 5.24180 5.25136 5.25208 5.26498 5.27775 5.28629 5.30662 5.31565 5.31789 5.33067 5.34290 5.35451 5.35890 5.37181 5.37898 5.38961 5.40412 5.40728 5.42440 5.42707 5.43787 5.44303 5.45647 5.47000 5.47456 5.48552 5.49378 5.52091 5.52159 5.52844 5.54148 5.54791 5.59021 5.59429 5.62381 5.63360 5.65146 5.68790 5.69778 5.71015 5.72114 5.73279 5.74048 5.74667 5.76243 5.77151 5.78814 5.81140 5.81590 5.82092 5.83690 5.87804 6.01549 6.02235 6.06255 6.08264 6.13210 6.14832 6.20004 6.23975 6.24325 6.29168 6.30925 6.82159 15.67340 16.06613 23.06068 23.21196 23.27193 23.31080 23.44012 23.50353 23.52118 23.70006 23.75157 23.88003 32.62257 32.67950 33.00046 33.04385 -14.50480 -14.44788 -14.39897 -14.39606 -10.35404 -10.35274 -10.33677 -10.32318 -10.32311 -10.30223 -10.30024 -10.28823 -10.28414 -10.27818 -6.83604 -6.81878 -1.09960 -1.02913 -0.98220 -0.94522 -0.93822 -0.89477 -0.80740 -0.78563 -0.76420 -0.75955 -0.71300 -0.65839 -0.65452 -0.65211 -0.60774 -0.60353 -0.58140 -0.56253 -0.56067 -0.55260 -0.54669 -0.54239 -0.53166 -0.49914 -0.49466 -0.47836 -0.47105 -0.46318 -0.45995 -0.45635 -0.45352 -0.44817 -0.44781 -0.43002 -0.40159 -0.37782 -0.36884 -0.34188 -0.33437 -0.32425 -0.26896 -0.01359 -0.00326 0.02123 0.06353 0.07978 0.10589 0.11971 0.12972 0.13786 0.14704 0.15129 0.15458 0.15489 0.16108 0.16712 0.17254 0.17634 0.18334 0.18618 0.18928 0.19988 0.20201 0.20816 0.21653 0.21933 0.22693 0.23586 0.24247 0.24572 0.25024 0.25551 0.25904 0.26800 0.27173 0.27691 0.27906 0.28570 0.29079 0.30307 0.31018 0.31049 0.31960 0.32777 0.33311 0.34217 0.34773 0.35038 0.36314 0.36769 0.37176 0.37356 0.38363 0.38946 0.40028 0.40579 0.40987 0.41508 0.42011 0.42051 0.42461 0.43468 0.43757 0.44081 0.45268 0.45640 0.46092 0.46119 0.47135 0.47314 0.47632 0.48125 0.48416 0.49366 0.49715 0.50333 0.50643 0.51215 0.52582 0.52828 0.53167 0.53664 0.54337 0.54869 0.55002 0.55364 0.55723 0.56857 0.56996 0.57724 0.58015 0.58819 0.59680 0.60099 0.60698 0.60895 0.61190 0.62445 0.63047 0.63519 0.64755 0.65268 0.65321 0.66006 0.67829 0.68622 0.69464 0.69930 0.70370 0.71263 0.71709 0.72426 0.72968 0.73700 0.73908 0.74905 0.75836 0.77235 0.77710 0.77792 0.77989 0.78984 0.79419 0.80039 0.81577 0.81959 0.82632 0.82811 0.83942 0.84743 0.85065 0.86083 0.86758 0.87595 0.88029 0.89136 0.90001 0.90783 0.91736 0.92440 0.93158 0.94352 0.94703 0.95555 0.96356 0.97181 0.99276 0.99783 1.00613 1.01692 1.01784 1.02154 1.03690 1.03987 1.04778 1.05524 1.06190 1.06596 1.06839 1.07677 1.08221 1.09064 1.09342 1.11031 1.11284 1.12289 1.12619 1.12699 1.13853 1.15188 1.15465 1.15690 1.16186 1.16945 1.17493 1.18112 1.19212 1.19531 1.20754 1.20919 1.22109 1.22655 1.23573 1.24178 1.24782 1.26858 1.27446 1.28140 1.28492 1.30087 1.30663 1.31534 1.32329 1.33077 1.33478 1.34064 1.34652 1.35886 1.36607 1.37438 1.37851 1.38336 1.38903 1.39736 1.41044 1.41256 1.42168 1.43353 1.44132 1.44852 1.45853 1.46842 1.47768 1.48387 1.48942 1.49383 1.49661 1.50695 1.51495 1.51817 1.52711 1.53409 1.54412 1.55229 1.55767 1.55818 1.57376 1.58369 1.59453 1.60312 1.61133 1.62191 1.62598 1.63298 1.64835 1.65562 1.65985 1.67146 1.68017 1.68824 1.70233 1.70919 1.71260 1.72059 1.72833 1.73023 1.73988 1.74700 1.75247 1.76308 1.77124 1.77396 1.77827 1.78719 1.79624 1.80659 1.82205 1.83517 1.83965 1.85166 1.85624 1.87582 1.87932 1.89016 1.90052 1.90749 1.91277 1.92913 1.93769 1.94320 1.96499 1.97671 1.98403 2.00133 2.01389 2.02851 2.03437 2.04326 2.04604 2.06061 2.07886 2.09926 2.10596 2.11109 2.12253 2.13303 2.14451 2.16227 2.17187 2.18677 2.20672 2.22091 2.22227 2.24348 2.26202 2.27823 2.28773 2.30122 2.30996 2.33171 2.35933 2.36158 2.37379 2.39374 2.40516 2.41123 2.41390 2.42636 2.44667 2.45590 2.46843 2.48285 2.48384 2.50003 2.50433 2.52782 2.53039 2.55067 2.57051 2.57652 2.58893 2.60493 2.61089 2.63053 2.63814 2.64953 2.65326 2.66270 2.67106 2.68988 2.69898 2.71114 2.71407 2.72309 2.73900 2.74242 2.74816 2.75928 2.76614 2.77895 2.79635 2.80599 2.82265 2.83289 2.84296 2.85768 2.87213 2.88209 2.88608 2.89634 2.90786 2.91317 2.91717 2.92387 2.93432 2.94178 2.96285 2.96938 2.97838 2.98783 3.00133 3.00629 3.01011 3.01124 3.02041 3.03244 3.03963 3.04140 3.05227 3.05996 3.06714 3.07569 3.08219 3.09224 3.10106 3.10739 3.11459 3.11967 3.12957 3.13778 3.14695 3.16166 3.17237 3.17614 3.18487 3.18843 3.19363 3.19760 3.20569 3.22306 3.22998 3.23269 3.23946 3.24824 3.25416 3.26712 3.27723 3.28108 3.28896 3.29322 3.30503 3.30904 3.32443 3.33272 3.33841 3.35065 3.36615 3.36972 3.37917 3.39327 3.39753 3.40646 3.41631 3.42449 3.43677 3.44249 3.45452 3.45862 3.46752 3.47533 3.48543 3.48670 3.50234 3.50603 3.51205 3.51513 3.52417 3.53274 3.53853 3.54684 3.55128 3.55558 3.55965 3.56277 3.57069 3.57219 3.58991 3.59502 3.60574 3.61497 3.62168 3.63061 3.64744 3.65737 3.66531 3.66952 3.67162 3.68918 3.69874 3.71030 3.71878 3.72853 3.73178 3.74079 3.75044 3.76219 3.76629 3.77161 3.78432 3.78621 3.79579 3.80048 3.81611 3.81635 3.83555 3.85380 3.86537 3.87139 3.87402 3.87701 3.88552 3.88735 3.89382 3.90305 3.90711 3.91950 3.92772 3.93246 3.94584 3.94832 3.95697 3.96616 3.97585 3.98611 3.99070 3.99318 4.00725 4.01412 4.02465 4.03805 4.04603 4.05527 4.05916 4.07270 4.07980 4.09141 4.10140 4.11307 4.11416 4.12454 4.12993 4.13940 4.14430 4.15187 4.16154 4.16876 4.18256 4.19306 4.20970 4.22030 4.22821 4.22853 4.24127 4.25272 4.25546 4.26817 4.28147 4.28243 4.29014 4.30393 4.30911 4.32029 4.32835 4.33594 4.34602 4.35357 4.36954 4.37685 4.38343 4.39264 4.39719 4.41806 4.42749 4.43993 4.44809 4.45997 4.47463 4.48942 4.49484 4.50703 4.51359 4.52952 4.54999 4.56211 4.58716 4.62378 4.63803 4.64340 4.64960 4.65671 4.68040 4.68962 4.70120 4.70805 4.72471 4.72546 4.75222 4.77209 4.78427 4.78891 4.79545 4.80091 4.80572 4.81875 4.83170 4.83207 4.84972 4.87864 4.91040 4.91587 4.92831 4.93053 4.94954 4.96058 4.97218 4.98460 5.01216 5.02151 5.03536 5.04152 5.05384 5.06334 5.07447 5.08078 5.09551 5.10081 5.10576 5.10741 5.12051 5.13175 5.14507 5.14769 5.16469 5.16706 5.18524 5.19871 5.21714 5.23391 5.24461 5.25164 5.25556 5.26603 5.27875 5.28724 5.30873 5.31818 5.32015 5.33405 5.34670 5.35673 5.35971 5.37254 5.38315 5.39110 5.40576 5.41073 5.42572 5.43073 5.43831 5.44497 5.45714 5.47054 5.48054 5.48614 5.49682 5.52136 5.52249 5.52973 5.54464 5.55572 5.59102 5.60003 5.62609 5.64053 5.65593 5.69337 5.69814 5.71132 5.72491 5.73459 5.74177 5.74755 5.76505 5.77360 5.79000 5.81358 5.81665 5.82172 5.83804 5.87835 6.01905 6.02637 6.06787 6.08331 6.13523 6.14989 6.20657 6.23996 6.24355 6.29173 6.30957 6.82173 15.67341 16.06614 23.06087 23.21222 23.27195 23.31082 23.44014 23.51168 23.52571 23.69996 23.75138 23.88014 32.62256 32.67953 33.00594 33.04529 2-A. 2.2952 -3.6665 -1.0476 4.4507 -82.9808 -100.2130 -96.3751 -7.3165 0.4276 2.7109 10.2089 -7.0234 -3.1855 -7.3165 0.4276 2.7109 33.6615 -42.1193 1.2359 22.6093 -32.0632 9.3622 -3.2829 -16.1212 -18.5706 -1.9809 -2251.2512 -2684.3837 -515.3595 -55.8267 44.6419 -17.8811 59.0504 -5.8240 -0.6550 -848.2852 -491.9943 -510.5414 22.6757 -15.1356 8.2792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 BPR 2024-07-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-659.9630632 S2=0.755057 S2-1=0. S2A=0.750017 RMSD=5.023e-09 Dipole=-1.635631,-0.2833926,-0.5572138 Quadrupole=-0.2573217,2.4012277,-2.143906,8.1676872,2.6587504,-0.0162674 PG=C01 [X(C10H17B2N4)] 0 0.6523247818 -1.7903952766 0.7323176771 0 0.1832307341 0.44494009 -0.5484362244 0 -0.2429946348 -0.6169682334 0.4341237178 0 -2.0912370396 -2.3784887814 0.4530471975 0 -2.4549474875 -0.4889928852 -0.8583534672 0 -3.3399460591 -2.885606389 0.1402760352 0 -1.3673091398 -2.8887546219 1.0910742652 0 -3.7156571271 -0.9492061815 -1.2267035354 0 -2.0143268408 0.4356848559 -1.2273950585 0 -4.1683204317 -2.1592862867 -0.7193503565 0 -3.6528047495 -3.8421172515 0.5594386925 0 -4.3272357816 -0.3484039095 -1.9001554073 0 -5.155506242 -2.5400529535 -0.9894608407 0 -1.6665029241 -1.204762374 -0.0449335814 0 -0.4744136458 -0.0539708765 1.5082693538 0 -2.2428839445 2.9010159714 0.6927441271 0 -1.2405139475 2.9269301104 1.7309577356 0 -0.8041336449 3.935770745 1.8025749375 0 -1.7001411712 2.6824895463 2.6987271704 0 -0.4264271514 2.204647042 1.5390330111 0 -3.251494157 1.9670335767 0.7545965939 0 -3.5301138361 1.6122590214 1.749551349 0 -4.0391099345 2.0552173705 0.000390685 0 -1.7944784521 3.3497980669 -0.6051484429 0 -2.6527390265 3.430199699 -1.2884668148 0 -1.3326146389 4.3460363902 -0.5203938937 0 -1.0510973311 2.6510722725 -1.0353167651 0 1.9112200525 -1.6749314917 0.5087706927 0 2.5592287451 -2.5317511703 0.7809851534 0 1.4379690454 0.5886493779 -0.7793485204 0 1.739526472 1.410611559 -1.4592172558 0 2.5059210578 -0.3852744028 -0.1591327379 0 3.6951215304 -0.1713428598 -0.2275673327