Gaussian 16 GINC-CIBELES2-315 APULGAR Optimization flutianil CONF3 gas EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 109 109 716 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C19H14F4N2OS2)] C1[X(C19H14F4N2OS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 412.33971279999975 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1106,1.3304,-2.6124;.8526,2.5608,.0528;3.6005,3.1508,.5277;2.0093,-2.6946,1.6991;1.9898,-2.7357,-.4481;3.8312,-3.0741,.6167;-1.7727,-1.7459,.0605;-2.2166,.4522,-1.4248;-1.6791,1.2263,2.338;-2.2652,-.2029,-2.7239;-1.4516,.6749,-3.6529;-1.0709,1.1151,-1.1646;-3.1439,.068,-.4236;-2.9076,-1.0839,.3341;-.6092,1.5918,.0336;-4.2783,.829,-.2118;-3.8286,-1.4485,1.3079;-5.1954,.4646,.7609;-4.9592,-.6718,1.5146;2.1163,1.3569,.3435;1.9172,-.0129,.3608;2.9855,-.8755,.5808;3.4061,1.8307,.5511;-1.2366,1.3766,1.2815;4.263,-.379,.7872;4.4742,.9913,.7713;2.7133,-2.3457,.6125;-1.4312,-2.8527,.8668;-3.3018,-.2844,-3.0505;-1.8426,-1.21,-2.6601;-1.0259,.1136,-4.4819;-2.0401,1.5019,-4.0494;-4.4245,1.722,-.8057;-3.6683,-2.3183,1.929;-6.0742,1.0689,.9355;-5.6595,-.9628,2.2861;.918,-.3998,.2028;5.0998,-1.0402,.9587;5.4603,1.4061,.9292;-2.1824,-3.6455,.8093;-1.294,-2.5622,1.9114;-.4919,-3.2358,.4816; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4732870/Gau-22970.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4732870/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussian/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Optimization flutianil CONF3 gas 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 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 28 28 28 11 12 15 20 23 27 27 27 14 28 10 12 13 24 11 29 30 31 32 15 14 16 17 24 18 33 19 34 19 35 36 21 23 22 37 25 27 26 26 38 39 40 41 42 1.8195 1.7507 1.7539 1.7694 1.3345 1.3409 1.3418 1.3343 1.342 1.4112 1.4557 1.349 1.4177 1.1552 1.5151 1.0899 1.094 1.0879 1.0897 1.3698 1.3989 1.3824 1.3891 1.4133 1.3855 1.0823 1.3872 1.0807 1.384 1.0807 1.0818 1.3844 1.3896 1.3905 1.0831 1.3861 1.4955 1.3762 1.3865 1.0802 1.0814 1.0937 1.0929 1.0851 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 15 14 10 10 12 8 8 8 11 11 29 1 1 1 10 10 31 1 1 8 8 8 14 7 7 13 2 2 12 13 13 18 14 14 19 16 16 19 17 17 18 2 2 21 20 20 22 21 21 25 3 3 20 22 22 26 23 23 25 4 4 4 5 5 6 7 7 7 40 40 41 1 2 7 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 20 28 12 13 13 11 29 30 29 30 30 10 31 32 31 32 32 8 15 15 14 16 16 13 17 17 12 24 24 18 33 33 19 34 34 19 35 35 18 36 36 21 23 23 22 37 37 25 27 27 20 26 26 26 38 38 25 39 39 5 6 22 6 22 22 40 41 42 41 42 42 91.3914 102.7748 118.3561 114.9365 119.109 123.5345 105.5789 109.4431 110.4446 111.7328 111.1989 108.4252 104.7063 109.4615 109.4309 112.2406 111.8902 109.0027 111.5212 119.715 128.7608 119.6812 119.7222 120.5947 116.015 125.0429 118.9356 118.8711 116.3903 124.7336 120.3919 118.7442 120.8532 119.8619 121.0465 119.074 119.0384 120.3043 120.6516 121.176 118.8936 119.9287 124.9335 117.0906 117.9698 120.354 118.9644 120.6815 120.6237 118.2538 121.1136 118.0245 119.5469 122.428 119.5159 121.2228 119.2612 119.1085 119.8078 121.0837 106.3677 107.1753 111.6269 107.1897 111.5365 112.5978 111.8532 111.594 106.4718 109.2214 108.6563 108.9344 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 A73 A74 9 9 24 24 15 15 4 4 -1 -2 178.6772 estimate D2E/DX2|estimate D2E/DX2 183.9198 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 12 12 12 11 11 20 20 15 15 28 28 14 14 14 12 12 12 13 13 13 10 10 13 13 10 10 12 12 8 8 8 29 29 29 30 30 30 1 1 8 8 8 8 16 16 8 8 14 14 7 7 13 13 13 13 33 33 14 14 34 34 16 16 35 35 2 2 23 23 2 2 21 21 20 20 37 37 21 21 27 27 21 21 21 25 25 25 3 3 20 20 22 22 38 38 1 1 1 1 1 2 2 2 2 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 11 11 11 12 12 15 15 20 20 14 14 28 28 28 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 26 10 31 32 8 15 12 24 21 23 13 17 40 41 42 11 29 30 11 29 30 1 15 1 15 14 16 14 16 1 31 32 1 31 32 1 31 32 2 24 2 24 7 17 7 17 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 22 37 22 37 3 26 3 26 25 27 25 27 26 38 26 38 4 5 6 4 5 6 25 39 25 39 23 39 23 39 -24.6111 -145.1268 95.4765 7.43 -173.1463 -92.7444 88.0362 7.3016 -173.6141 174.9727 -4.0899 61.5307 -61.168 -179.9152 -32.614 -153.0162 87.6888 164.4074 44.0052 -75.2899 13.8536 -165.5045 175.9856 -3.3725 80.7159 -98.7843 -80.7153 99.7845 34.7841 153.4349 -83.6482 153.675 -87.6741 35.2427 -85.0229 33.628 156.5448 6.6397 -174.2112 -174.0479 5.1013 1.0977 -179.7792 -179.4065 -0.2834 179.8459 -1.3328 0.3503 179.1717 178.9835 0.5231 -0.054 -178.5143 -0.0746 179.0654 -178.8709 0.2692 0.3313 -179.184 178.8221 -0.6933 -0.2667 179.2437 -179.4037 0.1067 179.0893 -1.0533 0.0124 179.8697 0.5077 -179.217 179.6577 -0.067 0.0701 178.9982 -179.7848 -0.8566 -0.0995 -179.9788 -178.9967 1.124 -69.3965 49.4431 170.0002 109.5261 -131.6342 -11.0772 -179.6827 0.3484 0.0379 -179.931 0.0459 -179.9856 179.9276 -0.104 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|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 744 A 716 A 1148 744 3106.5763945299 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 716 RedAO= T EigKep= 1.45D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 8.57D-07 NBFU= 710 Berny optimization. local minimum Step number 25 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00387 0.00515 0.00746 0.01131 0.01315 0.01654 0.01683 0.01933 0.01984 0.02022 0.02102 0.02170 0.02214 0.02241 0.02252 0.02266 0.02277 0.02280 0.02288 0.02295 0.02300 0.02303 0.02307 0.02331 0.02375 0.02412 0.02573 0.04484 0.04668 0.05698 0.05765 0.06200 0.07357 0.08679 0.09141 0.09555 0.10228 0.10338 0.10754 0.10773 0.10979 0.11359 0.12045 0.15382 0.15950 0.15992 0.15997 0.15998 0.16001 0.16014 0.16029 0.16099 0.16303 0.20753 0.21704 0.22017 0.22527 0.22588 0.22772 0.23158 0.23785 0.24469 0.24550 0.24711 0.24756 0.24905 0.24959 0.24988 0.25031 0.25161 0.25359 0.25938 0.27183 0.28368 0.29301 0.29515 0.30089 0.30252 0.32951 0.34346 0.34380 0.34484 0.34762 0.34848 0.35050 0.35394 0.35619 0.35707 0.35741 0.35804 0.35852 0.35922 0.35993 0.36073 0.41146 0.42727 0.42812 0.43341 0.43521 0.43808 0.44393 0.45570 0.46860 0.47171 0.47817 0.47966 0.48124 0.48294 0.49052 0.50233 0.51020 0.53876 0.55720 0.57703 0.58306 0.59382 0.65444 1.28809 1.31329 -1.20825379e-09 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.48135 3.35146 3.36312 3.38893 2.55536 2.57069 2.57235 2.54958 2.56937 2.70336 2.78206 2.57752 2.70714 2.19145 2.87364 2.06195 2.07047 2.05789 2.06136 2.60532 2.65735 2.62312 2.63632 2.67221 2.63218 2.04782 2.63528 2.04249 2.62876 2.04605 2.04827 2.63344 2.64164 2.63726 2.04717 2.63205 2.83541 2.61204 2.63095 2.04337 2.04563 2.06888 2.06679 2.05189 1.59407 1.78443 2.06623 1.99575 2.05699 2.15283 1.84447 1.90065 1.90948 1.95622 1.94803 1.90346 1.82289 1.90314 1.90108 1.96424 1.95279 1.91626 1.94159 2.10241 2.23912 2.08644 2.09210 2.10455 2.01969 2.18498 2.07833 2.08956 2.01281 2.18062 2.09940 2.06826 2.11528 2.09038 2.10564 2.08681 2.07990 2.09870 2.10450 2.11377 2.07582 2.09355 2.17540 2.05715 2.05046 2.09789 2.08592 2.09935 2.11580 2.06416 2.10309 2.06742 2.07011 2.14564 2.07873 2.10357 2.10087 2.07783 2.07881 2.12654 1.84597 1.86289 1.95697 1.86560 1.95367 1.97086 1.93691 1.93347 1.84488 1.92079 1.91581 1.91052 3.11740 3.21391 -0.42885 -2.53217 1.66005 0.10448 -3.04815 -1.58211 1.53932 0.11556 -3.04616 3.08967 -0.03104 1.06200 -1.07716 3.13808 -0.61260 -2.71723 1.48701 2.92749 0.82286 -1.25608 0.28270 -2.84677 3.00108 -0.12839 1.32092 -1.80607 -1.38369 1.77250 0.62943 2.69144 -1.42430 2.69740 -1.52378 0.64367 -1.44477 0.61724 2.78468 0.10135 -3.01801 -3.05335 0.11048 0.03012 -3.13101 -3.12618 -0.00412 3.13506 -0.02982 0.00822 3.12653 3.11688 0.00430 -0.00317 -3.11575 -0.00490 3.12233 -3.12257 0.00466 0.00651 -3.12429 3.11940 -0.01140 -0.00246 3.12823 -3.12964 0.00105 3.11896 -0.01540 -0.00258 -3.13694 0.01144 -3.12503 3.13437 -0.00210 0.00643 3.12999 3.14073 -0.01889 -0.00551 -3.14150 -3.12867 0.01852 -1.20488 0.86654 2.97299 1.91882 -2.29295 -0.18650 -3.13348 0.00602 0.00298 -3.14070 0.00085 -3.13859 3.13686 -0.00259 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00005 0.00008 0.00002 0.00010 -0.00015 0.00007 -0.00002 0.00004 -0.00002 -0.00005 -0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00005 -0.00009 -0.00007 -0.00003 0.00006 -0.00005 0.00005 -0.00008 0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00009 -0.00010 -0.00004 0.00003 0.00013 -0.00003 0.00000 0.00004 -0.00001 -0.00000 0.00001 -0.00002 -0.00005 0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00003 0.00005 0.00009 -0.00009 0.00001 0.00000 -0.00000 -0.00001 0.00013 -0.00011 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00006 -0.00006 0.00000 0.00022 -0.00024 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00004 -0.00014 0.00007 0.00010 0.00006 -0.00012 0.00003 -0.00008 -0.00001 -0.00001 -0.00005 0.00012 -0.00002 0.00003 0.00017 0.00020 0.00017 -0.00037 -0.00071 0.00104 0.00063 0.00219 0.00171 -0.00130 -0.00106 0.00046 0.00051 0.00040 -0.00036 -0.00032 -0.00035 -0.00069 -0.00065 -0.00068 0.00049 0.00086 0.00081 0.00118 0.00096 0.00094 0.00064 0.00062 0.00005 -0.00002 0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00005 0.00001 0.00005 0.00049 -0.00035 0.00009 0.00030 0.00007 0.00032 0.00010 -0.00011 -0.00004 -0.00013 -0.00006 -0.00023 -0.00020 0.00002 0.00005 0.00006 0.00006 -0.00002 -0.00001 -0.00010 -0.00004 -0.00012 -0.00007 0.00006 0.00001 0.00005 -0.00000 -0.00062 -0.00051 -0.00015 -0.00004 0.00029 0.00035 -0.00015 -0.00009 0.00032 -0.00030 0.00021 -0.00041 -0.00025 0.00005 0.00038 0.00068 -0.00694 -0.00680 -0.00671 -0.00755 -0.00741 -0.00732 0.00022 0.00011 0.00015 0.00005 0.00002 0.00012 -0.00029 -0.00018 -0.00002 -0.00003 -0.00004 -0.00007 -0.00001 -0.00012 0.00017 -0.00007 0.00002 -0.00003 0.00000 0.00004 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00006 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00009 0.00007 0.00004 -0.00006 0.00004 -0.00005 0.00008 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00010 0.00011 0.00005 -0.00003 -0.00014 0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00000 -0.00004 0.00003 0.00002 -0.00004 -0.00009 0.00010 -0.00001 -0.00001 0.00001 0.00001 -0.00013 0.00009 0.00005 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00004 0.00002 -0.00000 -0.00006 0.00006 -0.00000 -0.00023 0.00024 -0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00005 0.00014 -0.00005 -0.00010 -0.00006 0.00012 -0.00003 0.00007 0.00000 0.00002 0.00006 -0.00012 0.00000 -0.00004 -0.00011 -0.00014 -0.00011 0.00033 0.00065 -0.00106 -0.00063 -0.00229 -0.00182 0.00132 0.00109 -0.00045 -0.00050 -0.00039 0.00039 0.00037 0.00040 0.00069 0.00068 0.00071 -0.00047 -0.00083 -0.00077 -0.00112 -0.00092 -0.00091 -0.00064 -0.00062 -0.00011 -0.00005 -0.00011 -0.00009 -0.00003 -0.00009 -0.00010 -0.00004 -0.00010 -0.00004 -0.00050 0.00035 -0.00012 -0.00027 -0.00006 -0.00028 -0.00007 0.00010 0.00004 0.00012 0.00005 0.00020 0.00017 -0.00003 -0.00007 -0.00006 -0.00006 0.00001 0.00001 0.00009 0.00004 0.00012 0.00008 -0.00005 0.00000 -0.00004 0.00000 0.00062 0.00049 0.00014 0.00002 -0.00030 -0.00035 0.00015 0.00009 -0.00032 0.00032 -0.00019 0.00045 0.00025 -0.00006 -0.00040 -0.00071 0.00698 0.00685 0.00676 0.00762 0.00748 0.00739 -0.00021 -0.00010 -0.00015 -0.00004 -0.00002 -0.00014 0.00029 0.00017 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00006 0.00007 0.00007 -0.00004 -0.00005 -0.00002 0.00000 -0.00011 -0.00010 0.00002 0.00003 0.00001 0.00001 0.00001 0.00003 0.00005 0.00004 0.00001 0.00003 0.00002 0.00001 0.00003 0.00004 0.00005 0.00003 0.00002 0.00001 -0.00000 -0.00006 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 -0.00009 -0.00009 0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 0.00000 -0.00000 -0.00002 -0.00003 0.00005 0.00005 0.00005 0.00007 0.00007 0.00007 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 3.48135 3.35145 3.36313 3.38894 2.55537 2.57067 2.57238 2.54958 2.56938 2.70337 2.78204 2.57751 2.70715 2.19145 2.87366 2.06195 2.07047 2.05789 2.06136 2.60532 2.65734 2.62312 2.63632 2.67220 2.63218 2.04782 2.63528 2.04249 2.62876 2.04605 2.04827 2.63344 2.64164 2.63726 2.04717 2.63205 2.83540 2.61204 2.63095 2.04337 2.04563 2.06888 2.06679 2.05189 1.59407 1.78442 2.06623 1.99576 2.05699 2.15283 1.84448 1.90065 1.90949 1.95619 1.94803 1.90346 1.82290 1.90313 1.90108 1.96424 1.95279 1.91626 1.94159 2.10241 2.23913 2.08644 2.09210 2.10456 2.01968 2.18499 2.07833 2.08956 2.01280 2.18064 2.09940 2.06826 2.11528 2.09038 2.10564 2.08681 2.07990 2.09870 2.10449 2.11377 2.07582 2.09354 2.17540 2.05716 2.05046 2.09789 2.08593 2.09935 2.11580 2.06416 2.10309 2.06742 2.07011 2.14564 2.07873 2.10357 2.10087 2.07783 2.07881 2.12654 1.84597 1.86288 1.95699 1.86561 1.95366 1.97086 1.93691 1.93346 1.84488 1.92079 1.91582 1.91052 3.11739 3.21391 -0.42880 -2.53210 1.66011 0.10444 -3.04820 -1.58213 1.53932 0.11545 -3.04626 3.08968 -0.03100 1.06201 -1.07716 3.13810 -0.61257 -2.71718 1.48706 2.92750 0.82289 -1.25606 0.28272 -2.84674 3.00112 -0.12834 1.32095 -1.80605 -1.38368 1.77250 0.62937 2.69137 -1.42438 2.69733 -1.52385 0.64359 -1.44485 0.61715 2.78459 0.10136 -3.01802 -3.05335 0.11046 0.03015 -3.13099 -3.12614 -0.00410 3.13505 -0.02982 0.00821 3.12652 3.11685 0.00427 -0.00319 -3.11577 -0.00490 3.12233 -3.12258 0.00466 0.00650 -3.12429 3.11941 -0.01139 -0.00245 3.12824 -3.12964 0.00106 3.11896 -0.01542 -0.00258 -3.13696 0.01143 -3.12503 3.13436 -0.00210 0.00643 3.13001 3.14075 -0.01885 -0.00551 -3.14151 -3.12869 0.01850 -1.20483 0.86659 2.97303 1.91889 -2.29288 -0.18643 -3.13347 0.00604 0.00298 -3.14070 0.00085 -3.13860 3.13686 -0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000423 0.000081 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.123628e-09 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 28 28 28 11 12 15 20 23 27 27 27 14 28 10 12 13 24 11 29 30 31 32 15 14 16 17 24 18 33 19 34 19 35 36 21 23 22 37 25 27 26 26 38 39 40 41 42 1.8422 1.7735 1.7797 1.7933 1.3522 1.3603 1.3612 1.3492 1.3597 1.4306 1.4722 1.364 1.4326 1.1597 1.5207 1.0911 1.0956 1.089 1.0908 1.3787 1.4062 1.3881 1.3951 1.4141 1.3929 1.0837 1.3945 1.0808 1.3911 1.0827 1.0839 1.3936 1.3979 1.3956 1.0833 1.3928 1.5004 1.3822 1.3922 1.0813 1.0825 1.0948 1.0937 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 15 14 10 10 12 8 8 8 11 11 29 1 1 1 10 10 31 1 1 8 8 8 14 7 7 13 2 2 12 13 13 18 14 14 19 16 16 19 17 17 18 2 2 21 20 20 22 21 21 25 3 3 20 22 22 26 23 23 25 4 4 4 5 5 6 7 7 7 40 40 41 1 2 7 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 20 28 12 13 13 11 29 30 29 30 30 10 31 32 31 32 32 8 15 15 14 16 16 13 17 17 12 24 24 18 33 33 19 34 34 19 35 35 18 36 36 21 23 23 22 37 37 25 27 27 20 26 26 26 38 38 25 39 39 5 6 22 6 22 22 40 41 42 41 42 42 91.3332 102.2405 118.3861 114.348 117.8571 123.348 105.6803 108.8991 109.4053 112.0829 111.6138 109.0603 104.4441 109.0418 108.9236 112.5428 111.8865 109.7934 111.2446 120.4595 128.2923 119.5442 119.8684 120.5821 115.7197 125.1902 119.0796 119.7228 115.3258 124.9403 120.287 118.5024 121.1968 119.7699 120.6441 119.5653 119.1693 120.2468 120.5788 121.11 118.9357 119.9514 124.6415 117.8661 117.4829 120.2001 119.5145 120.2841 121.2262 118.2677 120.498 118.4546 118.6087 122.9361 119.1025 120.5256 120.3711 119.0511 119.1071 121.8416 105.7664 106.7356 112.1264 106.8913 111.937 112.922 110.9768 110.7796 105.704 110.053 109.7678 109.4645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 9 24 15 4 -1 178.6141 -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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 12 12 12 11 11 20 20 15 15 28 28 14 14 14 12 12 12 13 13 13 10 10 13 13 10 10 12 12 8 8 8 29 29 29 30 30 30 1 1 8 8 8 8 16 16 8 8 14 14 7 7 13 13 13 13 33 33 14 14 34 34 16 16 35 35 2 2 23 23 2 2 21 21 20 20 37 37 21 21 27 27 21 21 21 25 25 25 3 3 20 20 22 22 38 1 1 1 1 1 2 2 2 2 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 11 11 11 12 12 15 15 20 20 14 14 28 28 28 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 10 31 32 8 15 12 24 21 23 13 17 40 41 42 11 29 30 11 29 30 1 15 1 15 14 16 14 16 1 31 32 1 31 32 1 31 32 2 24 2 24 7 17 7 17 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 22 37 22 37 3 26 3 26 25 27 25 27 26 38 26 38 4 5 6 4 5 6 25 39 25 39 23 39 23 -24.5716 -145.0827 95.1138 5.986 -174.6462 -90.6483 88.1963 6.6209 -174.5321 177.0248 -1.7782 60.8483 -61.7169 179.799 -35.0995 -155.6858 85.1996 167.7329 47.1466 -71.968 16.1977 -163.1079 171.9494 -7.3562 75.6832 -103.4802 -79.2796 101.557 36.0635 154.208 -81.6066 154.5495 -87.306 36.8795 -82.7795 35.365 159.5504 5.807 -172.919 -174.9438 6.3302 1.7259 -179.3935 -179.1169 -0.2362 179.6256 -1.7087 0.4711 179.1368 178.5842 0.2465 -0.1818 -178.5196 -0.2807 178.8963 -178.9099 0.2671 0.3729 -179.0089 178.7287 -0.6531 -0.1412 179.2344 -179.3154 0.0602 178.7034 -0.8824 -0.1476 -179.7334 0.6553 -179.051 179.586 -0.1203 0.3683 179.335 179.9508 -1.0824 -0.3157 -179.9949 -179.2596 1.0612 -69.0343 49.6489 170.3395 109.9402 -131.3765 -10.6859 -179.5354 0.3451 0.1705 -179.949 0.049 -179.8281 179.7287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0528728842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1106,1.3304,-2.6124;.8526,2.5608,.0528;3.6005,3.1508,.5277;2.0093,-2.6946,1.6991;1.9898,-2.7357,-.4481;3.8312,-3.0741,.6167;-1.7727,-1.7459,.0605;-2.2166,.4522,-1.4248;-1.6791,1.2263,2.338;-2.2653,-.2029,-2.7239;-1.4516,.6749,-3.6529;-1.0709,1.1151,-1.1646;-3.1439,.068,-.4236;-2.9076,-1.0839,.3341;-.6092,1.5918,.0336;-4.2783,.8291,-.2118;-3.8286,-1.4485,1.3079;-5.1953,.4646,.7609;-4.9593,-.6718,1.5146;2.1163,1.3569,.3435;1.9173,-.013,.3608;2.9855,-.8755,.5808;3.4061,1.8307,.5511;-1.2366,1.3766,1.2815;4.263,-.379,.7872;4.4742,.9913,.7714;2.7133,-2.3457,.6125;-1.4312,-2.8527,.8668;-3.3018,-.2844,-3.0505;-1.8426,-1.2099,-2.6601;-1.0259,.1136,-4.4819;-2.0401,1.5019,-4.0494;-4.4245,1.7219,-.8057;-3.6683,-2.3183,1.929;-6.0742,1.0689,.9355;-5.6595,-.9628,2.2861;.918,-.3998,.2028;5.0999,-1.0402,.9587;5.4603,1.4061,.9292;-2.1825,-3.6455,.8092;-1.294,-2.5622,1.9114;-.4919,-3.2358,.4816; 0.000000 3.089496 0.000000 5.190976 2.850309 0.000000 6.267686 5.627460 6.170361 0.000000 5.062531 5.440340 6.180400 2.147634 0.000000 6.735275 6.398608 6.229825 2.152871 2.153767 0.000000 4.401233 5.043847 7.284702 4.229448 3.923606 5.785876 0.000000 2.572400 4.006252 6.703259 6.125326 5.367578 7.292337 2.689772 0.000000 5.194007 3.662377 5.903800 5.420881 6.076205 7.198552 3.745599 3.879007 0.000000 2.646890 5.006889 7.498445 6.636488 5.449776 7.521258 3.221218 1.455676 5.292275 0.000000 1.819536 4.753771 7.009382 7.209402 5.809190 7.758357 4.444407 2.366272 6.020498 1.515123 0.000000 1.750653 2.696730 5.369377 5.674723 4.970922 6.689744 3.190398 1.348988 3.556755 2.365290 2.555424 0.000000 3.947862 4.734244 7.476276 6.220376 5.849472 7.720507 2.324847 1.417677 3.333653 2.477225 3.696014 2.437740 0.000000 4.725928 5.244296 7.766920 5.350955 5.227273 7.032127 1.342020 2.435346 3.295695 3.246550 4.594523 3.233445 1.398933 0.000000 2.705234 1.753899 4.516141 5.291881 5.070913 6.467406 3.534833 2.451466 2.566847 3.683351 3.891099 1.369755 2.992620 3.540165 0.000000 4.835799 5.421804 8.247003 7.456667 7.214784 9.037968 3.603180 2.421601 3.662637 3.380539 4.455959 3.358168 1.382400 2.415904 3.755656 0.000000 6.075835 6.290050 8.772353 5.982209 6.212454 7.860821 2.423108 3.698538 3.582733 4.500135 5.896531 4.504511 2.401466 1.389106 4.607911 2.774734 0.000000 6.163092 6.439993 9.199795 7.922614 7.958027 9.696450 4.134207 3.694598 3.928261 4.601558 5.791463 4.597984 2.401820 2.795386 4.778354 1.385533 2.414009 0.000000 6.674668 6.809186 9.426302 7.258530 7.510085 9.156888 3.663666 4.174396 3.878130 5.044035 6.389086 5.048805 2.756737 2.402687 5.122587 2.386757 1.387212 1.383972 0.000000 3.700960 1.769441 2.335532 4.273664 4.170358 4.759103 4.983167 4.766548 4.289591 5.571329 5.400597 3.534329 5.469863 5.585458 2.753096 6.440406 6.644041 7.377741 7.453269 0.000000 3.841432 2.802268 3.587550 2.998500 2.841268 3.619273 4.087650 4.526999 4.287056 5.200422 5.285083 3.539566 5.122188 4.942320 3.010838 6.278707 5.997759 7.139832 7.003696 1.384357 0.000000 4.964691 4.078776 4.073395 2.347905 2.347346 2.355887 4.864982 5.731233 5.409570 6.240442 6.325797 4.843888 6.282338 5.901851 4.394152 7.503097 6.876678 8.291798 8.001991 2.407378 1.390505 0.000000 4.756596 2.702140 1.334521 4.873188 4.884305 4.923656 6.312900 6.117167 5.423794 6.857487 6.527413 4.847640 6.852679 6.957339 4.055505 7.786902 7.979191 8.711768 8.784644 1.389638 2.377403 2.738923 0.000000 4.053763 2.697607 5.207012 5.223470 5.505620 6.777341 3.395335 3.023141 1.155208 4.426747 4.988720 2.465677 2.873602 3.121541 1.413287 3.432516 3.834161 4.095695 4.255424 3.481708 3.567232 4.836160 4.721649 0.000000 5.797243 4.562125 3.600819 3.357568 3.499642 2.734816 6.231095 6.897115 6.347526 7.414667 7.313189 5.873091 7.518537 7.219407 5.309474 8.684047 8.178647 9.495979 9.255577 2.796179 2.412175 1.386150 2.381808 5.794145 0.000000 5.708322 4.011934 2.342308 4.530164 4.642119 4.118811 6.857167 7.062638 6.353948 7.685213 7.401985 5.874661 7.766281 7.680352 5.171594 8.809063 8.670480 9.683868 9.607705 2.424095 2.777577 2.395323 1.376244 5.746424 1.386519 0.000000 5.646960 5.277267 5.568309 1.340897 1.341760 1.334252 4.559414 6.023536 5.918558 6.364662 6.683137 5.427291 6.419182 5.767436 5.184398 7.722776 6.639651 8.394421 7.904646 3.760062 2.477655 1.495493 4.233961 5.468475 2.510035 3.776428 0.000000 5.598845 5.931657 7.840570 3.543267 3.666890 5.272975 1.411232 4.097594 4.343207 4.539791 5.733384 4.472065 3.623346 2.364659 4.596032 4.777476 2.813121 5.018384 4.197945 5.529869 4.419532 4.847458 6.740429 4.253977 6.208873 7.046894 4.183127 0.000000 3.603284 5.914827 8.499774 7.521718 6.386200 8.491802 3.762034 2.088801 5.826755 1.089897 2.169418 3.239133 2.655165 3.500079 4.503587 3.201835 4.541908 4.321221 4.872125 6.600725 6.240960 7.284645 7.902011 5.078465 8.483201 8.757888 7.338169 5.043872 0.000000 3.075004 5.370536 7.668474 6.003646 4.680659 6.812049 2.773740 2.104375 5.562578 1.094010 2.165924 2.870113 2.885881 3.180424 4.077634 4.010533 4.443665 5.074217 5.237458 5.593149 4.969405 5.824552 6.863413 4.753278 7.060699 7.518119 5.723294 3.912351 1.771571 0.000000 2.411054 5.484581 7.464834 7.436586 5.786593 7.729657 4.964743 3.298202 6.940822 2.174122 1.087877 3.465405 4.577955 5.307413 4.769491 5.415181 6.619486 6.707752 7.214308 5.890941 5.668273 6.534512 6.922559 5.903927 7.481887 7.656201 6.781036 6.129541 2.717937 2.395382 0.000000 2.411917 5.130009 7.448811 8.188629 6.867828 8.785420 5.245125 2.832264 6.403530 2.171204 1.089695 3.067724 4.052305 5.162819 4.327414 4.493368 6.372244 5.845574 6.648715 6.049314 6.115968 7.235123 7.136785 5.392638 8.164558 8.120107 7.689744 6.595613 2.404306 3.053428 1.772825 0.000000 4.693368 5.411938 8.259550 8.195982 7.819352 9.653058 4.450693 2.621128 4.203073 3.470822 4.247450 3.426908 2.126387 3.387252 3.908755 1.082329 3.856771 2.151568 3.376395 6.651069 6.677478 7.973523 7.948038 3.826102 9.078836 9.066867 8.336991 5.717002 3.213210 4.324429 5.258467 4.031831 0.000000 6.826065 6.911251 9.203810 5.694673 6.151327 7.650826 2.722549 4.585960 4.085144 5.300248 6.710478 5.301424 3.391803 2.155464 5.314166 3.854993 1.080714 3.382495 2.132913 7.034436 6.242792 6.940583 8.316267 4.470454 8.244453 8.865306 6.516005 2.533421 5.391354 5.061713 7.348180 7.279203 4.937045 0.000000 6.944129 7.140424 9.904501 8.949249 9.023133 10.741567 5.214548 4.564212 4.616062 5.432891 6.525092 5.426341 3.381636 3.876048 5.563566 2.144473 3.393898 1.080715 2.146710 8.216918 8.084763 9.272711 9.518578 4.859708 10.439169 10.549910 9.433070 6.077828 5.040392 6.002267 7.466318 6.427389 2.485921 4.271811 0.000000 7.748881 7.733800 10.283993 7.883739 8.314469 9.864907 4.546841 5.256087 4.542917 6.099035 7.460579 6.105750 3.838414 3.376094 6.091468 3.370137 2.131841 2.139977 1.081767 8.343757 7.875020 8.811947 9.643580 5.103350 10.052064 10.430915 8.649630 4.843957 5.873539 6.252530 8.272525 7.701583 4.277005 2.435094 2.474667 0.000000 3.460799 2.965158 4.461868 2.948911 2.651219 3.976165 3.011941 3.633287 3.734666 4.328639 4.651514 2.849640 4.136394 3.888426 2.515417 5.355697 4.985094 6.199283 6.027967 2.131172 1.083137 2.154928 3.359668 2.993506 3.395815 3.860704 2.679101 3.460637 5.329572 4.058738 5.097897 5.517978 5.836187 5.262522 7.182172 6.922403 0.000000 6.746930 5.641558 4.471981 3.582880 3.811283 2.421416 6.966808 7.838323 7.279688 8.276895 8.193299 6.872571 8.431960 8.031850 6.354234 9.634036 8.944631 10.406480 10.081191 3.876343 3.397308 2.154207 3.358167 6.789351 1.080212 2.133881 2.742242 6.778525 9.339889 7.830849 8.273787 9.084156 10.072556 8.913788 11.371342 10.841177 4.297638 0.000000 6.601793 4.830361 2.581532 5.414648 5.576344 4.777443 7.937630 8.086222 7.279317 8.695867 8.324984 6.864838 8.812072 8.750756 6.138012 9.822235 9.725059 10.698497 10.640854 3.395250 3.858771 3.384104 2.131463 6.706205 2.154098 1.081413 4.660742 8.101492 9.770945 8.547489 8.545239 9.002873 10.040907 9.909721 11.539408 11.450007 4.941851 2.472894 0.000000 6.384339 6.949980 8.928093 4.389360 4.451555 6.043758 2.082508 4.667216 5.130714 4.933668 6.253829 5.272041 4.029176 2.704238 5.523245 5.045443 2.790174 5.096349 4.129268 6.612129 5.495803 5.867874 7.828614 5.132128 7.225982 8.112431 5.069144 1.093712 5.239063 4.252451 6.592739 7.079717 6.036898 2.285351 6.114446 4.633285 4.529309 7.735739 9.162126 0.000000 6.084195 5.857275 7.649082 3.312737 4.047286 5.310887 2.078739 4.589960 3.831785 5.291031 6.439306 4.799343 3.973919 2.697489 4.609867 4.991430 2.833483 5.070078 4.143062 5.426588 4.383490 4.788410 6.575615 3.989201 6.075425 6.870115 4.218071 1.092872 5.817235 4.798708 6.935800 7.252898 5.961249 2.386853 6.081673 4.664290 3.533797 6.641185 7.895094 1.782581 0.000000 5.528909 5.966008 7.585463 2.833953 2.696934 4.328220 2.009355 4.495603 4.976556 4.755873 5.771375 4.687824 4.332170 3.238464 4.849835 5.598300 3.874384 5.991128 5.253422 5.283508 4.025639 4.203938 6.392933 4.740133 5.555613 6.527995 3.329090 1.085131 5.392819 3.974738 6.011633 6.735943 6.457715 3.609172 7.063854 5.926753 3.179407 6.026316 7.561559 1.770034 1.772427 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3227,-2.179,1.8866;.8725,-2.3645,-.9563;3.6456,-2.8608,-1.3897;2.242,3.0649,-.3955;2.0208,2.2992,1.5988;3.9582,2.9258,.8969;-1.6886,1.7487,.4448;-2.2969,-.8226,.9484;-1.4165,-.1544,-2.7698;-2.4598,-.7005,2.3898;-1.7479,-1.8994,2.9827;-1.1398,-1.3923,.553;-3.121,-.0484,.0932;-2.8005,1.2912,-.1513;-.5729,-1.4063,-.6938;-4.2395,-.6209,-.4833;-3.6213,2.0366,-.9881;-5.0563,.1238,-1.3187;-4.7367,1.4475,-1.5655;2.1723,-1.1996,-.6655;1.9921,.0846,-.1809;3.0866,.9159,.0302;3.4701,-1.6207,-.9291;-1.0773,-.71,-1.8156;4.3719,.474,-.2419;4.5642,-.8106,-.727;2.8362,2.3018,.5333;-1.2595,3.0597,.1471;-3.5215,-.6992,2.636;-2.021,.2362,2.746;-1.3955,-1.7102,3.9943;-2.3809,-2.7863,2.9876;-4.4516,-1.6634,-.2846;-3.3928,3.0673,-1.2194;-5.9219,-.3293,-1.7806;-5.3575,2.0388,-2.2252;.9871,.4302,.0281;5.229,1.1115,-.0812;5.5558,-1.1815,-.9475;-2.0033,3.8073,.4373;-1.028,3.1758,-.9146;-.3562,3.2264,.7248; 0.2259045 0.1239001 0.1043565 -88.88205 -88.87280 -24.72209 -24.71939 -24.71755 -24.70713 -19.17627 -14.37872 -14.29339 -10.43427 -10.28076 -10.27784 -10.25346 -10.24128 -10.23309 -10.23070 -10.22608 -10.22529 -10.22016 -10.21112 -10.20260 -10.20191 -10.19890 -10.19804 -10.19273 -10.19047 -10.18689 -10.18199 -7.96890 -7.95891 -5.93270 -5.92883 -5.92300 -5.92274 -5.91865 -5.91279 -1.33530 -1.25349 -1.24468 -1.24000 -1.10163 -1.01776 -0.90583 -0.89807 -0.88442 -0.85318 -0.83722 -0.81184 -0.79676 -0.77769 -0.76632 -0.75738 -0.71963 -0.71816 -0.70169 -0.66019 -0.65531 -0.64840 -0.63513 -0.62091 -0.60934 -0.60767 -0.60106 -0.57940 -0.57547 -0.56681 -0.54336 -0.53290 -0.52517 -0.51201 -0.49549 -0.49336 -0.48904 -0.48689 -0.48512 -0.48449 -0.47328 -0.46291 -0.46159 -0.45430 -0.44736 -0.44542 -0.44157 -0.43712 -0.43318 -0.42534 -0.42383 -0.42296 -0.40472 -0.40188 -0.39637 -0.39430 -0.39185 -0.38188 -0.37868 -0.36850 -0.35613 -0.35299 -0.35023 -0.34563 -0.34125 -0.32533 -0.31370 -0.27780 -0.27481 -0.26758 -0.24400 -0.23653 -0.22815 -0.04358 -0.03903 -0.03589 -0.03172 -0.02016 -0.01357 -0.00792 0.00004 0.00376 0.00798 0.01176 0.01600 0.02106 0.02521 0.02874 0.03153 0.03523 0.03817 0.04333 0.04484 0.04835 0.05738 0.05820 0.05965 0.06304 0.06522 0.07017 0.07303 0.07800 0.07909 0.08349 0.08877 0.08923 0.09370 0.09680 0.10030 0.10191 0.10443 0.10586 0.10934 0.11267 0.11629 0.11847 0.11994 0.12111 0.12566 0.12891 0.13021 0.13259 0.13419 0.13582 0.13989 0.14013 0.14628 0.14829 0.15036 0.15065 0.15555 0.15706 0.15951 0.16307 0.16614 0.16783 0.17191 0.17729 0.18034 0.18202 0.18433 0.18502 0.18799 0.19078 0.19182 0.19513 0.19710 0.20023 0.20235 0.20579 0.20808 0.20966 0.21165 0.21218 0.21401 0.21756 0.21900 0.22250 0.22663 0.22832 0.23282 0.23301 0.23557 0.23728 0.24147 0.24448 0.24518 0.24690 0.25136 0.25264 0.25372 0.25662 0.26085 0.26109 0.26540 0.26993 0.27397 0.27578 0.27826 0.27894 0.28488 0.28888 0.29154 0.29321 0.29882 0.30132 0.30461 0.30564 0.31093 0.31626 0.31968 0.32363 0.32718 0.32920 0.33016 0.33461 0.33623 0.33858 0.34331 0.34451 0.34891 0.35254 0.35655 0.36000 0.36084 0.36407 0.37231 0.37597 0.37786 0.38142 0.38603 0.39024 0.39585 0.39896 0.40394 0.40859 0.41545 0.42079 0.42268 0.42913 0.43255 0.43544 0.43811 0.44362 0.44916 0.45634 0.46117 0.46610 0.46844 0.47384 0.48080 0.48700 0.49369 0.50441 0.50923 0.51588 0.52109 0.52680 0.53033 0.53721 0.53996 0.54626 0.54980 0.55708 0.55906 0.56199 0.56790 0.57067 0.57418 0.58132 0.58768 0.59847 0.60070 0.60784 0.61459 0.61815 0.62270 0.62935 0.63140 0.63686 0.64182 0.64561 0.64629 0.64749 0.65663 0.66637 0.67166 0.67550 0.68123 0.68497 0.68748 0.68900 0.69469 0.69781 0.70820 0.71068 0.71689 0.72082 0.72328 0.72749 0.73135 0.73712 0.74219 0.74455 0.75047 0.75734 0.75855 0.76243 0.76789 0.77640 0.78421 0.78947 0.79591 0.80137 0.81096 0.82049 0.82522 0.83081 0.84073 0.84385 0.84607 0.84922 0.85593 0.86282 0.87401 0.87905 0.88329 0.88731 0.90647 0.91087 0.92123 0.92435 0.92480 0.93731 0.94054 0.94383 0.94935 0.96092 0.96687 0.97110 0.97868 0.98486 0.98518 0.99172 1.00451 1.00926 1.01572 1.01980 1.02965 1.03055 1.03604 1.04688 1.05428 1.05664 1.06316 1.07390 1.07722 1.08460 1.08982 1.09527 1.10199 1.10835 1.11210 1.12272 1.12631 1.13877 1.14488 1.15939 1.16246 1.17749 1.17759 1.19092 1.19633 1.20483 1.22491 1.23611 1.24583 1.26615 1.26884 1.28119 1.29285 1.32503 1.32919 1.33599 1.35704 1.35868 1.37241 1.38053 1.39047 1.39678 1.40519 1.41212 1.42585 1.43785 1.44061 1.45016 1.45367 1.46094 1.47318 1.47755 1.47863 1.48836 1.49304 1.49464 1.50681 1.50926 1.52032 1.52508 1.53267 1.54068 1.55158 1.55382 1.55541 1.56882 1.57079 1.57868 1.58343 1.58569 1.58995 1.59590 1.59776 1.60064 1.60462 1.61634 1.62452 1.63044 1.63652 1.65549 1.65757 1.66153 1.67111 1.68080 1.68209 1.69411 1.69731 1.71514 1.72251 1.72945 1.73700 1.73935 1.74988 1.75534 1.76174 1.76550 1.77073 1.77939 1.79190 1.79799 1.79944 1.81750 1.83090 1.83883 1.84623 1.85765 1.86657 1.86742 1.87766 1.88404 1.90026 1.90310 1.90860 1.91002 1.92413 1.93092 1.93772 1.94720 1.95141 1.95878 1.96256 1.96655 1.98677 1.99066 2.00706 2.01088 2.01497 2.02688 2.03159 2.03834 2.04215 2.05260 2.06265 2.07171 2.08187 2.08952 2.10577 2.11214 2.11854 2.12322 2.14502 2.15157 2.15378 2.16202 2.17415 2.18291 2.18917 2.19295 2.21552 2.22357 2.23625 2.23959 2.25513 2.26229 2.28674 2.30928 2.32223 2.32432 2.33317 2.34071 2.39225 2.39435 2.42892 2.43192 2.43750 2.45757 2.46732 2.48448 2.50706 2.51497 2.52600 2.54788 2.56682 2.57631 2.58440 2.60080 2.60831 2.62579 2.64043 2.66533 2.67413 2.69126 2.69568 2.69985 2.70831 2.71083 2.71708 2.73190 2.73671 2.73962 2.75086 2.75221 2.75954 2.76711 2.77727 2.80548 2.80853 2.80876 2.81824 2.82959 2.83775 2.85189 2.85659 2.86686 2.87223 2.88018 2.88940 2.90661 2.90879 2.91280 2.91461 2.94792 2.96985 2.97528 2.99316 3.00636 3.01461 3.05104 3.05759 3.07103 3.08446 3.08673 3.11850 3.13008 3.13341 3.14741 3.15990 3.17852 3.19837 3.20507 3.21493 3.22960 3.26764 3.27253 3.28165 3.33157 3.35683 3.37275 3.39113 3.40660 3.43947 3.45063 3.51997 3.53404 3.55345 3.56424 3.59550 3.61420 3.65148 3.67362 3.69001 3.70682 3.72141 3.74275 3.74386 3.76368 3.76844 3.77557 3.78090 3.79144 3.79311 3.82573 3.85073 3.86474 3.90464 3.91929 3.94351 3.94772 3.98675 3.98809 4.00653 4.03658 4.05234 4.05603 4.10502 4.11192 4.13124 4.15077 4.15782 4.16177 4.17629 4.19429 4.20954 4.23480 4.24441 4.24815 4.72034 4.72147 4.85171 4.85989 4.87694 4.90220 4.92940 4.96350 5.06323 5.10311 5.50876 5.82992 6.31138 6.32748 6.35565 6.38123 6.39314 6.41648 6.46567 6.47924 6.50056 6.74996 6.76815 6.79193 8.01058 8.09457 17.34287 17.41460 17.48992 17.52028 17.57914 17.60665 23.48635 23.60781 23.62082 23.67194 23.83958 23.88575 23.91028 23.94347 23.95861 23.96304 23.98314 24.06145 24.07111 24.08514 24.09857 24.11180 24.19018 24.21325 24.50569 35.60918 35.92520 49.98671 66.74991 66.77481 66.79881 66.82879 189.19175 189.29050 1-A. -2.8133 0.7944 5.2503 6.0093 -153.0862 -174.0250 -179.4083 -0.2103 -8.7095 -9.3012 15.7536 -5.1852 -10.5684 -0.2103 -8.7095 -9.3012 78.4408 75.8387 100.3214 -39.6755 -1.0162 -15.1804 2.9713 0.5250 10.7101 11.4175 -7740.4358 -3542.2705 -2068.8034 96.7074 76.7977 32.7156 -3.9533 -129.7044 -24.4580 -2015.7952 -1714.3663 -910.5225 -74.4421 21.9824 37.6521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0953,1.3351,-2.6638;.8721,2.6504,.0464;3.6945,3.1394,.5453;1.8512,-2.6855,1.7205;1.8508,-2.7235,-.4494;3.6904,-3.1205,.6455;-1.7016,-1.6885,.0246;-2.2407,.5143,-1.4462;-1.7053,1.3753,2.3166;-2.2496,-.2333,-2.7144;-1.4385,.6039,-3.6908;-1.0782,1.1824,-1.1955;-3.1481,.0996,-.4182;-2.8676,-1.0587,.3283;-.6291,1.6955,.0027;-4.3028,.8318,-.1787;-3.7644,-1.4608,1.3185;-5.195,.432,.8135;-4.9164,-.7115,1.555;2.1133,1.3936,.3561;1.8644,.0226,.3768;2.9075,-.8769,.6013;3.4294,1.8136,.5697;-1.2618,1.5057,1.253;4.2102,-.4331,.8159;4.4711,.9344,.7986;2.5881,-2.3427,.6297;-1.3281,-2.8359,.793;-3.2825,-.3604,-3.0424;-1.7998,-1.2201,-2.5584;-.9934,.0055,-4.4843;-2.0311,1.4106,-4.1246;-4.4784,1.7267,-.764;-3.5622,-2.3334,1.9234;-6.0865,1.0135,1.0118;-5.5957,-1.0272,2.3385;.857,-.3395,.2108;5.0099,-1.1401,.9887;5.467,1.3278,.9574;-2.0753,-3.6305,.6992;-1.1927,-2.5708,1.8454;-.3817,-3.1711,.3797; 0.000000 3.163978 0.000000 5.283589 2.907617 0.000000 6.259027 5.677400 6.221578 0.000000 5.016268 5.484754 6.225928 2.170207 0.000000 6.718245 6.450218 6.260692 2.174358 2.177262 0.000000 4.353075 5.044800 7.259287 4.061048 3.730308 5.613353 0.000000 2.599773 4.059533 6.788487 6.083568 5.311994 7.263939 2.702983 0.000000 5.234272 3.663688 5.950425 5.430771 6.090659 7.219299 3.826201 3.896961 0.000000 2.665307 5.067840 7.571931 6.519039 5.305176 7.410041 3.149549 1.472200 5.309846 0.000000 1.842248 4.847062 7.121947 7.136197 5.692007 7.679940 4.373639 2.385354 6.062619 1.520665 0.000000 1.773515 2.738807 5.444215 5.660796 4.938802 6.681607 3.181017 1.363966 3.572818 2.384011 2.586750 0.000000 3.986065 4.783735 7.549162 6.109240 5.741032 7.633164 2.342122 1.432559 3.344823 2.488081 3.726563 2.461890 0.000000 4.729548 5.274670 7.793118 5.181873 5.063611 6.881854 1.359653 2.452814 3.350850 3.212646 4.578243 3.247495 1.406207 0.000000 2.743191 1.779688 4.590532 5.319356 5.087439 6.501189 3.549933 2.468138 2.571891 3.705310 3.935647 1.378677 3.011532 3.564057 0.000000 4.912433 5.489739 8.355007 7.338187 7.111945 8.954940 3.627571 2.441240 3.642620 3.432128 4.537730 3.399195 1.388097 2.427020 3.778202 0.000000 6.094055 6.325889 8.797417 5.761556 6.020770 7.666895 2.445639 3.723740 3.644072 4.479395 5.896271 4.530095 2.414663 1.395079 4.639328 2.790583 0.000000 6.238058 6.505287 9.296502 7.758184 7.822706 9.570718 4.162042 3.720299 3.914973 4.643604 5.867612 4.641810 2.411881 2.806042 4.806327 1.392889 2.425788 0.000000 6.725346 6.861878 9.486708 7.051560 7.339024 8.983803 3.692178 4.203533 3.904620 5.056492 6.430026 5.087624 2.771004 2.413067 5.156019 2.400834 1.394530 1.391080 0.000000 3.741764 1.793347 2.363042 4.309175 4.203344 4.790418 4.915491 4.793560 4.292463 5.577629 5.442148 3.554965 5.473182 5.551919 2.781496 6.462771 6.604568 7.385407 7.435437 0.000000 3.848133 2.828303 3.618311 3.023125 2.867712 3.644934 3.970888 4.518490 4.281956 5.152321 5.271945 3.532182 5.075707 4.854242 3.025923 6.244796 5.896623 7.084700 6.921483 1.393556 0.000000 4.956845 4.110119 4.093085 2.374747 2.372825 2.376649 4.715394 5.712408 5.412288 6.164755 6.285195 4.832736 6.217967 5.784470 4.414018 7.450944 6.735682 8.210288 7.883629 2.417893 1.395578 0.000000 4.807021 2.741115 1.352238 4.904783 4.910796 4.941614 6.236044 6.156395 5.441348 6.872152 6.581212 4.881877 6.868505 6.925346 4.099577 7.830070 7.939274 8.737689 8.774930 1.397898 2.386232 2.740882 0.000000 4.090376 2.705534 5.266426 5.241655 5.520189 6.804070 3.450374 3.037547 1.159665 4.443002 5.028549 2.476579 2.885817 3.163786 1.414070 3.428027 3.881625 4.100690 4.285246 3.494038 3.569393 4.846146 4.750668 0.000000 5.811315 4.608972 3.619584 3.384746 3.523312 2.742554 6.095147 6.901292 6.365097 7.364245 7.300300 5.884081 7.479985 7.122101 5.348883 8.663665 8.056161 9.444823 9.160710 2.818674 2.429607 1.392823 2.391198 5.821703 0.000000 5.744558 4.057478 2.351396 4.562608 4.669427 4.132216 6.751299 7.089631 6.375425 7.672851 7.428858 5.901906 7.760713 7.619060 5.217705 8.828700 8.592415 9.679094 9.560677 2.442497 2.793567 2.400953 1.382232 5.779173 1.392238 0.000000 5.619025 5.311886 5.593259 1.360350 1.361230 1.349178 4.381277 5.982390 5.924729 6.247885 6.600276 5.403653 6.321914 5.612924 5.201040 7.629893 6.450290 8.264943 7.735351 3.776263 2.486425 1.500433 4.241032 5.479114 2.512463 3.783320 0.000000 5.555736 5.958006 7.809766 3.315247 3.414923 5.028784 1.430555 4.131663 4.494155 4.463643 5.652388 4.490320 3.660066 2.396779 4.652612 4.821250 2.846434 5.062802 4.239069 5.470162 4.305394 4.670667 6.655944 4.366379 6.037123 6.917079 3.950569 0.000000 3.629952 5.988856 8.590667 7.378780 6.217661 8.357079 3.697265 2.097277 5.849715 1.091138 2.179585 3.263470 2.667658 3.467236 4.532148 3.265456 4.523350 4.376424 4.891780 6.613712 6.191023 7.201395 7.926113 5.100627 8.428079 8.749178 7.202661 4.965707 0.000000 3.073405 5.376341 7.669838 5.812565 4.476070 6.634678 2.626905 2.107047 5.523610 1.095645 2.177218 2.854865 2.853045 3.082098 4.053507 4.017209 4.352852 5.062176 5.185744 5.535185 4.856582 5.679827 6.806848 4.716601 6.937257 7.432065 5.538768 3.750313 1.780964 0.000000 2.426696 5.568024 7.556132 7.337110 5.640750 7.617419 4.868419 3.323395 6.973922 2.183587 1.088991 3.494105 4.602747 5.273245 4.808600 5.493036 6.595548 6.775080 7.237291 5.916766 5.638984 6.469877 6.955103 5.936324 7.440577 7.657188 6.670416 6.003000 2.730044 2.421150 0.000000 2.426358 5.230973 7.588150 8.124967 6.757744 8.718947 5.189271 2.832177 6.449552 2.176924 1.090824 3.088681 4.087079 5.160013 4.368290 4.589783 6.393478 5.945784 6.714676 6.103540 6.112642 7.208100 7.212205 5.433242 8.170757 8.169635 7.617573 6.535255 2.423528 3.070372 1.783343 0.000000 4.793095 5.489759 8.396816 8.105742 7.743477 9.602654 4.471663 2.634846 4.159779 3.551419 4.366598 3.470356 2.129965 3.397910 3.925018 1.083659 3.873857 2.162902 3.393321 6.694443 6.666052 7.949490 8.019890 3.803110 9.091273 9.119319 8.272700 5.758935 3.313135 4.367813 5.380337 4.169255 0.000000 6.820500 6.929960 9.192965 5.428580 5.923042 7.406271 2.735559 4.605435 4.166182 5.257541 6.682616 5.315838 3.402029 2.156751 5.340799 3.871122 1.080839 3.397866 2.144840 6.968343 6.114778 6.762143 8.240877 4.525456 8.077572 8.745117 6.284910 2.553666 5.350723 4.942802 7.288907 7.275988 4.954387 0.000000 7.036148 7.213382 10.020227 8.785849 8.893856 10.621308 5.244313 4.591406 4.585655 5.491811 6.624615 5.475676 3.393266 3.888699 5.591614 2.152158 3.407150 1.082725 2.154026 8.234704 8.037515 9.199706 9.559636 4.855694 10.399598 10.559995 9.309084 6.124358 5.117252 6.009194 7.560608 6.556402 2.499615 4.290126 0.000000 7.801104 7.785258 10.338456 7.654242 8.130175 9.668510 4.577735 5.287357 4.572452 6.112077 7.503009 6.146417 3.854806 3.388799 6.126631 3.385769 2.140606 2.148375 1.083899 8.319731 7.784795 8.680159 9.625484 5.135747 9.941108 10.371043 8.463180 4.885898 5.894878 6.198784 8.294492 7.773083 4.296246 2.452291 2.483049 0.000000 3.460351 2.994473 4.501812 2.961626 2.665862 3.993895 2.898372 3.615247 3.733660 4.268364 4.624092 2.835269 4.077848 3.795238 2.528459 5.305354 4.882743 6.130631 5.939520 2.145467 1.083318 2.155466 3.373713 2.996731 3.408623 3.876854 2.680497 3.368330 5.264910 3.937305 5.058360 5.495403 5.803917 5.141769 7.119275 6.829131 0.000000 6.747514 5.690051 4.498917 3.591841 3.815088 2.404349 6.802464 7.825319 7.292706 8.199702 8.156062 6.872335 8.370646 7.905549 6.388309 9.590417 8.786277 10.326697 9.951685 3.899954 3.408813 2.153859 3.376055 6.812035 1.081305 2.151706 2.727650 6.563870 9.253172 7.678534 8.203967 9.067874 10.065619 8.705052 11.303421 10.691700 4.300273 0.000000 6.637099 4.867435 2.567671 5.455567 5.609726 4.800135 7.833017 8.114580 7.300066 8.687065 8.355600 6.891691 8.810193 8.692336 6.181306 9.848071 9.650096 10.700468 10.598646 3.407787 3.875460 3.396854 2.130278 6.737622 2.168030 1.082503 4.676336 7.971021 9.767393 8.465168 8.549668 9.058382 10.101088 9.791002 11.557845 11.394551 4.958770 2.510080 0.000000 6.315655 6.968771 8.896462 4.165783 4.190037 5.788524 2.089601 4.670106 5.273627 4.819096 6.132588 5.267653 4.038943 2.716593 5.562692 5.064034 2.818531 5.123424 4.162357 6.550123 5.382461 5.693940 7.743220 5.229664 7.053020 7.981490 4.838518 1.094803 5.113787 4.061720 6.423429 6.977376 6.051060 2.322049 6.144462 4.675230 4.434859 7.515749 9.029881 0.000000 6.065721 5.895837 7.627700 3.048624 3.814761 5.058388 2.086341 4.631495 4.007010 5.231859 6.386665 4.831813 4.009737 2.719075 4.681295 5.034558 2.850077 5.108775 4.172205 5.372529 4.269488 4.607523 6.497253 4.119870 5.900938 6.742479 3.978064 1.093698 5.757086 4.646088 6.836878 7.224638 6.006066 2.382584 6.122993 4.691676 3.442680 6.422878 7.767868 1.793296 0.000000 5.445189 5.964294 7.514322 2.649400 2.423130 4.081079 2.016517 4.513519 5.115957 4.657545 5.651269 4.681764 4.357377 3.262669 4.887448 5.631137 3.904997 6.028120 5.291048 5.202081 3.904419 4.016361 6.277542 4.838348 5.363970 6.370230 3.093292 1.085812 5.293923 3.801239 5.841537 6.633300 6.486833 3.633232 7.103194 5.968189 3.095261 5.793509 7.401412 1.783725 1.779495 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2993,-2.1695,1.9598;.9174,-2.4416,-.9482;3.7718,-2.8301,-1.3427;2.0861,3.0918,-.4492;1.8763,2.3338,1.5735;3.8155,3.0275,.8672;-1.6199,1.691,.4427;-2.312,-.8728,.9466;-1.4208,-.3197,-2.8065;-2.4389,-.6409,2.3949;-1.7311,-1.8099,3.0619;-1.1348,-1.4502,.5706;-3.1132,-.0739,.068;-2.7549,1.2644,-.1724;-.5752,-1.5078,-.688;-4.2438,-.6196,-.5242;-3.5493,2.0373,-1.0196;-5.0335,.1516,-1.3738;-4.6777,1.4745,-1.6152;2.1903,-1.2108,-.6638;1.953,.0819,-.2004;3.0184,.9574,.0141;3.5183,-1.5775,-.9008;-1.0829,-.8481,-1.8311;4.3329,.5695,-.2338;4.5826,-.7192,-.6979;2.7121,2.3439,.4991;-1.1669,3.0235,.1862;-3.4978,-.6002,2.6548;-1.9701,.3152,2.6529;-1.361,-1.5619,4.0556;-2.3676,-2.6941,3.1148;-4.4806,-1.6585,-.3269;-3.2843,3.0616,-1.2409;-5.9052,-.2799,-1.8494;-5.2761,2.0825,-2.2839;.9364,.3993,-.0018;5.1499,1.2571,-.0635;5.5867,-1.068,-.9024;-1.9149,3.7589,.4999;-.9321,3.1562,-.8737;-.2628,3.1451,.7751; 0.2216003 0.1253360 0.1052622 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= 738 738 738 738 738 MxSgAt= 42 MxSgA2= 42. 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 NBasis= 716 RedAO= T EigKep= 1.60D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 9.14D-07 NBFU= 710 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= 739 739 739 739 739 MxSgAt= 42 MxSgA2= 42. 1 -1.10682552e+00 3.12533055e-01 2.06564282e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010803491 0.003432102 -0.006205355 0.001218438 0.012835287 0.001180435 0.004254202 0.013597905 0.000122119 -0.008847649 -0.005313073 0.012865271 -0.009395971 -0.005580229 -0.012003126 0.012131611 -0.008538804 0.000381664 0.009035439 0.000284483 -0.007162628 -0.003693459 0.000837251 -0.000694397 -0.003616734 -0.001417657 0.009333884 -0.002566687 -0.004519506 -0.006431763 -0.002793062 -0.001524013 -0.007584487 0.001971457 0.000973910 0.000775750 -0.003215107 -0.000221967 0.001380828 -0.006654909 0.002224618 0.001571936 -0.005696182 -0.001089444 0.006743111 -0.001699263 0.004275350 -0.002681555 -0.000434890 -0.004738850 0.004070550 -0.004271653 0.003013836 0.000776516 -0.003537644 -0.001600606 0.003743473 -0.000338462 -0.000380082 0.000250049 -0.005258381 -0.004153648 -0.000082377 -0.000466307 0.001513059 -0.000638971 0.000988406 -0.007370409 0.000264921 0.003929357 0.001376167 -0.007273311 0.005363282 -0.003198990 0.001282385 0.004976914 0.001761137 0.000867558 0.004025065 0.012726927 -0.000933587 0.004606351 -0.009727973 0.005600062 -0.001306619 -0.000070157 0.000245488 0.000875373 -0.001516898 0.001786772 0.000700657 -0.000555994 -0.000711898 -0.000699747 0.001279689 0.000219289 0.000386766 0.000889336 -0.000842230 0.000688250 -0.000099160 -0.000309986 -0.001188008 0.000849417 0.000287419 -0.001012470 -0.000388057 0.001197408 0.000179531 -0.001028698 -0.000166633 -0.000299290 -0.002087256 -0.000035964 0.000371960 0.001432407 -0.000031995 -0.001664393 -0.000298888 -0.000869534 -0.000057581 0.001604575 0.000847249 0.002207920 0.000512902 -0.001134342 0.013597905 0.004508864 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2113.35844707681 -2113.35863889729 -0.000191820486 -2113.35863653747 0.000002359820 -2113.35864136899 -0.000004831521 -2113.35864144480 -0.000000075805 -2113.35864157962 -0.000000134821 -2113.35864158663 -0.000000007011 -2113.35864158715 -0.000000000520 -2113.35864158685 0.000000000296 -2113.35864158695 -0.000000000093 -2113.35864158691 0.000000000040 -2113.35864159 11 2.107347068591e+03 -1.117562130861e+04 3.857117728774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600020 LenY= 4245045740 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT326931.600S Mon Feb 6 23:00:16 2023 Mulliken charges: 1 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 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.343815 -0.102432 -0.145354 -0.054114 -0.075507 -0.136149 -0.051206 0.690584 -0.170762 0.015497 -0.597710 0.387323 -0.019583 0.098454 0.977260 -0.111481 -0.413585 -0.216427 -0.341004 0.028670 -0.256527 0.131469 -0.229602 -1.061346 -0.468074 -0.049862 0.509474 -0.277460 0.179860 0.178434 0.210885 0.220122 0.124796 0.128700 0.125998 0.128477 0.200510 0.145156 0.139804 0.143730 0.178024 0.178773 -0.00000 -88.88429 -88.87668 -24.72435 -24.72096 -24.71836 -24.70570 -19.17510 -14.37976 -14.29505 -10.43980 -10.28500 -10.28226 -10.25576 -10.24208 -10.23354 -10.23345 -10.23248 -10.22836 -10.22478 -10.21702 -10.20739 -10.20680 -10.20347 -10.19980 -10.19475 -10.19307 -10.18968 -10.18461 -7.97030 -7.96178 -5.93416 -5.93038 -5.92595 -5.92413 -5.92173 -5.91558 -1.32671 -1.24564 -1.24132 -1.23519 -1.09050 -1.00852 -0.90389 -0.89688 -0.87985 -0.84797 -0.83238 -0.81065 -0.79623 -0.77384 -0.76419 -0.75537 -0.71983 -0.71560 -0.70111 -0.65673 -0.65345 -0.64587 -0.63403 -0.61916 -0.60534 -0.60431 -0.59989 -0.57576 -0.57279 -0.56377 -0.53955 -0.52966 -0.52314 -0.50849 -0.49316 -0.48860 -0.48665 -0.48447 -0.48363 -0.48263 -0.47229 -0.46274 -0.46113 -0.45555 -0.44654 -0.44466 -0.44000 -0.43602 -0.43124 -0.42527 -0.42459 -0.42300 -0.40396 -0.40362 -0.39543 -0.39415 -0.39057 -0.38240 -0.37986 -0.36727 -0.35681 -0.35321 -0.35022 -0.34420 -0.34088 -0.32519 -0.31346 -0.27996 -0.27416 -0.26836 -0.24433 -0.23820 -0.23015 -0.04743 -0.04215 -0.03929 -0.03574 -0.02232 -0.01571 -0.00914 -0.00171 0.00362 0.00644 0.01012 0.01440 0.02064 0.02503 0.02560 0.02966 0.03507 0.03729 0.04145 0.04418 0.04852 0.05640 0.05699 0.05852 0.06213 0.06355 0.06988 0.07161 0.07710 0.07922 0.08280 0.08663 0.08828 0.09137 0.09523 0.09770 0.10049 0.10294 0.10414 0.10733 0.10974 0.11593 0.11676 0.11766 0.12037 0.12143 0.12780 0.12885 0.12983 0.13233 0.13411 0.13825 0.14043 0.14465 0.14599 0.14897 0.14916 0.15413 0.15605 0.15703 0.16323 0.16492 0.16623 0.17085 0.17396 0.17725 0.17990 0.18187 0.18270 0.18624 0.18925 0.19030 0.19338 0.19453 0.19710 0.20135 0.20323 0.20461 0.20757 0.20926 0.20995 0.21209 0.21599 0.21629 0.22059 0.22351 0.22718 0.22903 0.23176 0.23248 0.23435 0.23922 0.24203 0.24373 0.24518 0.24796 0.25086 0.25252 0.25410 0.25879 0.26005 0.26268 0.26772 0.27187 0.27425 0.27501 0.27758 0.28340 0.28668 0.29025 0.29080 0.29611 0.29977 0.30167 0.30434 0.30974 0.31372 0.31780 0.31940 0.32412 0.32591 0.32993 0.33227 0.33337 0.33616 0.34018 0.34152 0.34633 0.34999 0.35353 0.35703 0.35913 0.36190 0.36656 0.37392 0.37512 0.37858 0.38133 0.38617 0.39223 0.39742 0.39979 0.40511 0.41501 0.42147 0.42553 0.42763 0.43135 0.43504 0.43716 0.44454 0.44694 0.45346 0.45918 0.46552 0.46746 0.47245 0.47748 0.47983 0.49603 0.50295 0.51094 0.51251 0.51463 0.52809 0.52983 0.53346 0.53560 0.54271 0.54943 0.55439 0.55835 0.55938 0.56564 0.56898 0.57298 0.57882 0.58499 0.59399 0.59947 0.60204 0.61393 0.61792 0.62118 0.62641 0.63014 0.63404 0.63881 0.64246 0.64432 0.64685 0.65481 0.66454 0.66853 0.67333 0.68167 0.68440 0.68537 0.68587 0.68970 0.69542 0.70662 0.71108 0.71291 0.71824 0.72033 0.72488 0.73109 0.73522 0.73889 0.74346 0.74890 0.75266 0.75950 0.76238 0.76882 0.77097 0.78134 0.79103 0.79290 0.79901 0.80711 0.81455 0.82217 0.82956 0.83704 0.83973 0.84731 0.84883 0.85646 0.86023 0.87196 0.87578 0.88259 0.88831 0.90153 0.91117 0.91732 0.92180 0.92235 0.93375 0.93933 0.94396 0.94860 0.96034 0.96359 0.96586 0.97501 0.97868 0.98456 0.98799 0.99839 1.00536 1.00985 1.01596 1.02550 1.02884 1.03247 1.04341 1.04929 1.05562 1.06329 1.07075 1.07698 1.08376 1.08426 1.09078 1.10313 1.10880 1.10960 1.11822 1.12440 1.13445 1.14085 1.15641 1.16072 1.17051 1.17233 1.18294 1.19164 1.20117 1.21924 1.23043 1.23641 1.26048 1.26278 1.28325 1.29268 1.32429 1.33110 1.33391 1.35167 1.36335 1.37300 1.38108 1.38962 1.39398 1.39784 1.41294 1.42387 1.43579 1.43987 1.44664 1.45940 1.46971 1.47229 1.47332 1.47787 1.48726 1.49328 1.49758 1.50184 1.50962 1.51611 1.52503 1.53173 1.53522 1.54550 1.54755 1.55509 1.56263 1.56569 1.57376 1.57869 1.58179 1.58439 1.58763 1.58900 1.59899 1.60662 1.61393 1.61849 1.62589 1.62963 1.64735 1.65106 1.65796 1.66631 1.67313 1.67809 1.68861 1.69673 1.70793 1.71562 1.72454 1.72866 1.73454 1.74550 1.74865 1.75612 1.75959 1.76241 1.77125 1.78369 1.79269 1.79994 1.81030 1.82456 1.83276 1.84167 1.85003 1.85788 1.86018 1.86792 1.87585 1.89007 1.89527 1.89896 1.90481 1.91891 1.92541 1.93164 1.93990 1.94368 1.95424 1.95670 1.96044 1.97956 1.98037 1.99966 2.00776 2.01044 2.02045 2.02936 2.03348 2.03991 2.04705 2.05232 2.06550 2.07253 2.08446 2.09823 2.10315 2.10479 2.11200 2.13987 2.14599 2.15283 2.15797 2.16936 2.17120 2.18055 2.18572 2.21196 2.21374 2.22945 2.23357 2.25021 2.26207 2.27916 2.30042 2.31323 2.31687 2.32040 2.33496 2.37317 2.38405 2.42019 2.42704 2.43089 2.45342 2.45862 2.47633 2.50358 2.51279 2.52267 2.53760 2.55618 2.57043 2.58090 2.59515 2.60222 2.62351 2.63868 2.65835 2.66351 2.67842 2.68712 2.69180 2.69996 2.70124 2.71269 2.72432 2.73042 2.73240 2.74419 2.74891 2.75083 2.75725 2.76862 2.79482 2.79961 2.80485 2.81108 2.82715 2.83536 2.84273 2.84963 2.85424 2.86319 2.87026 2.87592 2.89386 2.89957 2.90792 2.91057 2.93386 2.95231 2.96471 2.97985 2.99313 3.00480 3.03316 3.04661 3.05884 3.06710 3.07472 3.10695 3.11950 3.12515 3.13067 3.13467 3.15434 3.17754 3.18911 3.19849 3.21674 3.25072 3.25474 3.26533 3.31151 3.33543 3.35545 3.37249 3.39289 3.41644 3.42758 3.50761 3.51125 3.54140 3.55213 3.58165 3.59182 3.65056 3.65905 3.66835 3.70499 3.70848 3.74344 3.74589 3.76252 3.76768 3.77588 3.78176 3.78573 3.79149 3.81953 3.83940 3.85797 3.89221 3.90293 3.92454 3.93141 3.97083 3.97308 3.99367 4.02993 4.04922 4.05394 4.09749 4.10030 4.10746 4.13315 4.13703 4.14905 4.15745 4.16463 4.20040 4.21084 4.23078 4.23681 4.69960 4.71280 4.83409 4.84512 4.86105 4.86661 4.90619 4.94275 5.03737 5.10667 5.49530 5.79748 6.30605 6.32783 6.35571 6.38043 6.39709 6.40961 6.46537 6.48012 6.49358 6.71344 6.74153 6.76085 7.99134 8.06892 17.34293 17.40525 17.48142 17.51191 17.56644 17.59440 23.47127 23.58864 23.61050 23.65769 23.82862 23.87750 23.88881 23.93555 23.93854 23.94529 23.96269 24.03053 24.03537 24.05775 24.07230 24.08649 24.16078 24.18470 24.48834 35.58718 35.91124 49.97923 66.74847 66.77178 66.79511 66.82627 189.17191 189.26169 1-A. Mulliken charges: 1 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 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.321246 -0.084624 -0.154061 -0.060875 -0.080502 -0.133043 -0.053096 0.677814 -0.184197 -0.026127 -0.554593 0.377418 -0.128017 0.161732 0.875382 -0.084261 -0.419981 -0.210430 -0.343948 0.108019 -0.249542 0.153993 -0.256151 -0.976529 -0.445867 -0.069357 0.442285 -0.282120 0.179405 0.185130 0.211993 0.219904 0.127153 0.130463 0.127957 0.130633 0.210068 0.148526 0.143549 0.146782 0.177567 0.182795 -0.00000 -1.03796937e+00 4.46751595e-01 2.08930780e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6383 1.1355 5.3105 6.0375 -153.2297 -175.5195 -179.4465 0.2462 -8.3310 -9.5480 16.1689 -6.1209 -10.0480 0.2462 -8.3310 -9.5480 78.9310 76.1348 103.7352 -39.9621 5.7075 -14.0028 1.2454 4.0107 9.1843 11.2924 -7592.9142 -3613.9292 -2120.3503 121.1501 84.7098 28.9516 -0.8466 -135.2535 -36.2435 -2013.4907 -1696.2449 -930.5584 -78.1587 23.4914 29.8292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -2113.3586416 6.655E-9 2.385E-6 10.7993519,-9.8275917,-0.9717602,2.5661939,7.0528885,-5.9914467 C01 [X(C19H14F4N2O1S2)] -0.8684348 -1.1777039 -1.8710984 -0.000001109 -0.000000453 0.000001774 0.000000519 0.000001415 -0.000000040 0.000000964 0.000002910 -0.000001489 0.000004908 0.000001513 -0.000006660 -0.000005182 -0.000001240 -0.000004116 -0.000000084 0.000000559 0.000002136 0.000000816 0.000003725 -0.000001137 0.000005766 0.000000771 -0.000003721 0.000000177 0.000000468 -0.000000823 -0.000001235 -0.000003166 0.000008142 0.000000219 0.000002453 -0.000004240 -0.000004922 -0.000000890 -0.000001930 -0.000000529 -0.000001545 0.000000034 -0.000002440 0.000000160 0.000001461 -0.000001687 -0.000005419 -0.000003481 0.000000572 0.000001025 -0.000000731 0.000001124 0.000000662 0.000000323 0.000000172 0.000000674 -0.000000502 0.000000705 0.000000492 -0.000000112 0.000004005 0.000002120 0.000000269 -0.000000163 -0.000000191 -0.000001695 -0.000000300 -0.000002399 0.000000726 -0.000004824 -0.000005068 -0.000000674 0.000002162 0.000002909 -0.000000085 0.000000305 0.000003004 -0.000000379 0.000001747 -0.000001918 -0.000000829 -0.000001173 0.000000771 0.000012340 -0.000000418 -0.000004556 0.000003260 0.000000100 0.000000175 -0.000001089 -0.000000363 -0.000000689 -0.000000448 0.000000974 -0.000001685 0.000000838 -0.000000066 -0.000002415 -0.000000633 -0.000000138 -0.000000000 -0.000000627 -0.000000912 0.000000895 0.000000405 0.000000080 0.000000555 -0.000000080 -0.000000376 0.000001263 0.000000040 -0.000000302 -0.000000095 0.000001568 -0.000000071 -0.000000414 0.000000496 -0.000000323 0.000000246 -0.000000094 0.000000310 0.000001445 0.000000801 -0.000000085 0.000001375 0.000000599 0.000001081 0.000000559 0.000000402 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0953,1.3351,-2.6638;.8721,2.6504,.0464;3.6945,3.1394,.5453;1.8512,-2.6855,1.7205;1.8508,-2.7235,-.4494;3.6904,-3.1205,.6455;-1.7016,-1.6885,.0246;-2.2407,.5143,-1.4462;-1.7053,1.3753,2.3166;-2.2496,-.2333,-2.7144;-1.4385,.6039,-3.6908;-1.0782,1.1824,-1.1955;-3.1481,.0996,-.4182;-2.8676,-1.0587,.3283;-.6291,1.6955,.0027;-4.3028,.8318,-.1787;-3.7644,-1.4608,1.3185;-5.195,.432,.8135;-4.9164,-.7115,1.555;2.1133,1.3936,.3561;1.8644,.0226,.3768;2.9075,-.8769,.6013;3.4294,1.8136,.5697;-1.2618,1.5057,1.253;4.2102,-.4331,.8159;4.4711,.9344,.7986;2.5881,-2.3427,.6297;-1.3281,-2.8359,.793;-3.2825,-.3604,-3.0424;-1.7998,-1.2201,-2.5584;-.9934,.0055,-4.4843;-2.0311,1.4106,-4.1246;-4.4784,1.7267,-.764;-3.5622,-2.3334,1.9234;-6.0865,1.0135,1.0118;-5.5957,-1.0272,2.3385;.857,-.3395,.2108;5.0099,-1.1401,.9887;5.467,1.3278,.9574;-2.0753,-3.6305,.6992;-1.1927,-2.5708,1.8454;-.3817,-3.1711,.3797; Gaussian 16 GINC-CIBELES2-315 APULGAR Optimization flutianil CONF3 gas EM64L-G16RevC.01 120 C1[X(C19H14F4N2OS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0953,1.3351,-2.6638;.8721,2.6504,.0464;3.6945,3.1394,.5453;1.8512,-2.6855,1.7205;1.8508,-2.7235,-.4494;3.6904,-3.1205,.6455;-1.7016,-1.6885,.0246;-2.2407,.5143,-1.4462;-1.7053,1.3753,2.3166;-2.2496,-.2333,-2.7144;-1.4385,.6039,-3.6908;-1.0782,1.1824,-1.1955;-3.1481,.0996,-.4182;-2.8676,-1.0587,.3283;-.6291,1.6955,.0027;-4.3028,.8318,-.1787;-3.7644,-1.4608,1.3185;-5.195,.432,.8135;-4.9164,-.7115,1.555;2.1133,1.3936,.3561;1.8644,.0226,.3768;2.9075,-.8769,.6013;3.4294,1.8136,.5697;-1.2618,1.5057,1.253;4.2102,-.4331,.8159;4.4711,.9344,.7986;2.5881,-2.3427,.6297;-1.3281,-2.8359,.793;-3.2825,-.3604,-3.0424;-1.7998,-1.2201,-2.5584;-.9934,.0055,-4.4843;-2.0311,1.4106,-4.1246;-4.4784,1.7267,-.764;-3.5622,-2.3334,1.9234;-6.0865,1.0135,1.0118;-5.5957,-1.0272,2.3385;.857,-.3395,.2108;5.0099,-1.1401,.9887;5.467,1.3278,.9574;-2.0753,-3.6305,.6992;-1.1927,-2.5708,1.8454;-.3817,-3.1711,.3797; Optimization flutianil CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussian/gas/CONF3/opt-b3lyp-pople.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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 28 28 28 11 12 15 20 23 27 27 27 14 28 10 12 13 24 11 29 30 31 32 15 14 16 17 24 18 33 19 34 19 35 36 21 23 22 37 25 27 26 26 38 39 40 41 42 1.8422 1.7735 1.7797 1.7933 1.3522 1.3603 1.3612 1.3492 1.3597 1.4306 1.4722 1.364 1.4326 1.1597 1.5207 1.0911 1.0956 1.089 1.0908 1.3787 1.4062 1.3881 1.3951 1.4141 1.3929 1.0837 1.3945 1.0808 1.3911 1.0827 1.0839 1.3936 1.3979 1.3956 1.0833 1.3928 1.5004 1.3822 1.3922 1.0813 1.0825 1.0948 1.0937 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 15 14 10 10 12 8 8 8 11 11 29 1 1 1 10 10 31 1 1 8 8 8 14 7 7 13 2 2 12 13 13 18 14 14 19 16 16 19 17 17 18 2 2 21 20 20 22 21 21 25 3 3 20 22 22 26 23 23 25 4 4 4 5 5 6 7 7 7 40 40 41 1 2 7 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 20 28 12 13 13 11 29 30 29 30 30 10 31 32 31 32 32 8 15 15 14 16 16 13 17 17 12 24 24 18 33 33 19 34 34 19 35 35 18 36 36 21 23 23 22 37 37 25 27 27 20 26 26 26 38 38 25 39 39 5 6 22 6 22 22 40 41 42 41 42 42 91.3332 102.2405 118.3861 114.348 117.8571 123.348 105.6803 108.8991 109.4053 112.0829 111.6138 109.0603 104.4441 109.0418 108.9236 112.5428 111.8865 109.7934 111.2446 120.4595 128.2923 119.5442 119.8684 120.5821 115.7197 125.1902 119.0796 119.7228 115.3258 124.9403 120.287 118.5024 121.1968 119.7699 120.6441 119.5653 119.1693 120.2468 120.5788 121.11 118.9357 119.9514 124.6415 117.8661 117.4829 120.2001 119.5145 120.2841 121.2262 118.2677 120.498 118.4546 118.6087 122.9361 119.1025 120.5256 120.3711 119.0511 119.1071 121.8416 105.7664 106.7356 112.1264 106.8913 111.937 112.922 110.9768 110.7796 105.704 110.053 109.7678 109.4645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 9 9 24 24 15 15 4 4 -1 -2 178.6141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.1437 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 12 12 12 11 11 20 20 15 15 28 28 14 14 14 12 12 12 13 13 13 10 10 13 13 10 10 12 12 8 8 8 29 29 29 30 30 30 1 1 8 8 8 8 16 16 8 8 14 14 7 7 13 13 13 13 33 33 14 14 34 34 16 16 35 35 2 2 23 23 2 2 21 21 20 20 37 37 21 21 27 27 21 21 21 25 25 25 3 3 20 20 22 22 38 38 1 1 1 1 1 2 2 2 2 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 11 11 11 12 12 15 15 20 20 14 14 28 28 28 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 26 10 31 32 8 15 12 24 21 23 13 17 40 41 42 11 29 30 11 29 30 1 15 1 15 14 16 14 16 1 31 32 1 31 32 1 31 32 2 24 2 24 7 17 7 17 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 22 37 22 37 3 26 3 26 25 27 25 27 26 38 26 38 4 5 6 4 5 6 25 39 25 39 23 39 23 39 -24.5716 -145.0827 95.1138 5.986 -174.6462 -90.6483 88.1963 6.6209 -174.5321 177.0248 -1.7782 60.8483 -61.7169 179.799 -35.0995 -155.6858 85.1996 167.7329 47.1466 -71.968 16.1977 -163.1079 171.9494 -7.3562 75.6832 -103.4802 -79.2796 101.557 36.0635 154.208 -81.6066 154.5495 -87.306 36.8795 -82.7795 35.365 159.5504 5.807 -172.919 -174.9438 6.3302 1.7259 -179.3935 -179.1169 -0.2362 179.6256 -1.7087 0.4711 179.1368 178.5842 0.2465 -0.1818 -178.5196 -0.2807 178.8963 -178.9099 0.2671 0.3729 -179.0089 178.7287 -0.6531 -0.1412 179.2344 -179.3154 0.0602 178.7034 -0.8824 -0.1476 -179.7334 0.6553 -179.051 179.586 -0.1203 0.3683 179.335 179.9508 -1.0824 -0.3157 -179.9949 -179.2596 1.0612 -69.0343 49.6489 170.3395 109.9402 -131.3765 -10.6859 -179.5354 0.3451 0.1705 -179.949 0.049 -179.8281 179.7287 -0.1484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00331 0.00427 0.00561 0.00681 0.00894 0.01160 0.01467 0.01504 0.01591 0.01630 0.01732 0.01741 0.01831 0.01904 0.01947 0.02091 0.02133 0.02249 0.02266 0.02400 0.02443 0.02645 0.02725 0.02823 0.02865 0.03199 0.03273 0.03904 0.04230 0.04361 0.05252 0.05942 0.07433 0.07729 0.08523 0.08618 0.08798 0.09450 0.09715 0.10132 0.10749 0.10806 0.10987 0.11411 0.11938 0.12087 0.12271 0.12420 0.12502 0.12891 0.13144 0.13493 0.15586 0.15619 0.17102 0.17768 0.18302 0.18527 0.18600 0.18773 0.18942 0.19134 0.19179 0.19438 0.19938 0.21087 0.21542 0.21893 0.22469 0.22798 0.23260 0.23899 0.24513 0.24669 0.25666 0.26710 0.27915 0.28287 0.31056 0.31136 0.31873 0.32447 0.32823 0.33013 0.33335 0.33621 0.33934 0.34269 0.34559 0.34697 0.35041 0.35476 0.35610 0.35667 0.35907 0.36053 0.36134 0.36272 0.36858 0.36926 0.37966 0.39598 0.39986 0.40933 0.41057 0.44252 0.44729 0.46116 0.46580 0.47209 0.47665 0.47844 0.50098 0.50148 0.51264 0.53899 0.63729 1.18461 1.54017 Angle between quadratic step and forces= 75.22 degrees. 1 2 0.00008296 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.48135 3.35146 3.36312 3.38893 2.55536 2.57069 2.57235 2.54958 2.56937 2.70336 2.78206 2.57752 2.70714 2.19145 2.87364 2.06195 2.07047 2.05789 2.06136 2.60532 2.65735 2.62312 2.63632 2.67221 2.63218 2.04782 2.63528 2.04249 2.62876 2.04605 2.04827 2.63344 2.64164 2.63726 2.04717 2.63205 2.83541 2.61204 2.63095 2.04337 2.04563 2.06888 2.06679 2.05189 1.59407 1.78443 2.06623 1.99575 2.05699 2.15283 1.84447 1.90065 1.90948 1.95622 1.94803 1.90346 1.82289 1.90314 1.90108 1.96424 1.95279 1.91626 1.94159 2.10241 2.23912 2.08644 2.09210 2.10455 2.01969 2.18498 2.07833 2.08956 2.01281 2.18062 2.09940 2.06826 2.11528 2.09038 2.10564 2.08681 2.07990 2.09870 2.10450 2.11377 2.07582 2.09355 2.17540 2.05715 2.05046 2.09789 2.08592 2.09935 2.11580 2.06416 2.10309 2.06742 2.07011 2.14564 2.07873 2.10357 2.10087 2.07783 2.07881 2.12654 1.84597 1.86289 1.95697 1.86560 1.95367 1.97086 1.93691 1.93347 1.84488 1.92079 1.91581 1.91052 3.11740 3.21391 -0.42885 -2.53217 1.66005 0.10448 -3.04815 -1.58211 1.53932 0.11556 -3.04616 3.08967 -0.03104 1.06200 -1.07716 3.13808 -0.61260 -2.71723 1.48701 2.92749 0.82286 -1.25608 0.28270 -2.84677 3.00108 -0.12839 1.32092 -1.80607 -1.38369 1.77250 0.62943 2.69144 -1.42430 2.69740 -1.52378 0.64367 -1.44477 0.61724 2.78468 0.10135 -3.01801 -3.05335 0.11048 0.03012 -3.13101 -3.12618 -0.00412 3.13506 -0.02982 0.00822 3.12653 3.11688 0.00430 -0.00317 -3.11575 -0.00490 3.12233 -3.12257 0.00466 0.00651 -3.12429 3.11940 -0.01140 -0.00246 3.12823 -3.12964 0.00105 3.11896 -0.01540 -0.00258 -3.13694 0.01144 -3.12503 3.13437 -0.00210 0.00643 3.12999 3.14073 -0.01889 -0.00551 -3.14150 -3.12867 0.01852 -1.20488 0.86654 2.97299 1.91882 -2.29295 -0.18650 -3.13348 0.00602 0.00298 -3.14070 0.00085 -3.13859 3.13686 -0.00259 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 0.00003 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00007 0.00007 -0.00005 -0.00006 -0.00002 0.00000 -0.00011 -0.00011 0.00005 0.00006 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00000 0.00002 0.00001 0.00003 0.00005 0.00005 0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00007 -0.00007 -0.00005 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 0.00000 -0.00002 -0.00002 -0.00004 0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00003 0.00002 0.00005 0.00001 -0.00000 -0.00002 -0.00003 0.00009 0.00009 0.00008 0.00012 0.00012 0.00010 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00007 0.00007 -0.00005 -0.00006 -0.00002 0.00000 -0.00011 -0.00011 0.00005 0.00006 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00000 0.00002 0.00001 0.00003 0.00005 0.00005 0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00007 -0.00007 -0.00005 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 0.00000 -0.00002 -0.00002 -0.00004 0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00003 0.00002 0.00005 0.00001 -0.00000 -0.00002 -0.00003 0.00009 0.00009 0.00008 0.00012 0.00012 0.00010 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 3.48135 3.35145 3.36313 3.38894 2.55537 2.57065 2.57238 2.54958 2.56937 2.70337 2.78204 2.57751 2.70715 2.19145 2.87366 2.06195 2.07047 2.05789 2.06136 2.60532 2.65734 2.62312 2.63631 2.67220 2.63218 2.04782 2.63528 2.04249 2.62876 2.04605 2.04827 2.63344 2.64163 2.63726 2.04717 2.63206 2.83540 2.61204 2.63094 2.04337 2.04563 2.06887 2.06679 2.05189 1.59407 1.78442 2.06622 1.99576 2.05699 2.15283 1.84447 1.90065 1.90949 1.95619 1.94803 1.90346 1.82290 1.90312 1.90109 1.96423 1.95279 1.91626 1.94159 2.10240 2.23913 2.08644 2.09209 2.10456 2.01968 2.18499 2.07833 2.08956 2.01280 2.18064 2.09940 2.06826 2.11528 2.09038 2.10564 2.08681 2.07990 2.09871 2.10449 2.11377 2.07582 2.09354 2.17540 2.05716 2.05046 2.09789 2.08592 2.09935 2.11580 2.06416 2.10309 2.06742 2.07011 2.14565 2.07873 2.10356 2.10087 2.07783 2.07881 2.12654 1.84597 1.86289 1.95699 1.86560 1.95365 1.97086 1.93690 1.93346 1.84488 1.92080 1.91582 1.91052 3.11739 3.21390 -0.42880 -2.53210 1.66011 0.10443 -3.04822 -1.58213 1.53932 0.11544 -3.04627 3.08971 -0.03098 1.06198 -1.07718 3.13807 -0.61259 -2.71720 1.48703 2.92749 0.82288 -1.25607 0.28274 -2.84672 3.00113 -0.12833 1.32093 -1.80607 -1.38370 1.77249 0.62938 2.69137 -1.42437 2.69735 -1.52385 0.64360 -1.44484 0.61715 2.78460 0.10135 -3.01803 -3.05336 0.11044 0.03015 -3.13098 -3.12615 -0.00410 3.13505 -0.02982 0.00821 3.12652 3.11686 0.00427 -0.00319 -3.11578 -0.00490 3.12233 -3.12258 0.00465 0.00650 -3.12430 3.11941 -0.01139 -0.00245 3.12825 -3.12963 0.00106 3.11896 -0.01542 -0.00258 -3.13697 0.01143 -3.12503 3.13437 -0.00209 0.00643 3.13001 3.14076 -0.01884 -0.00550 -3.14151 -3.12869 0.01849 -1.20478 0.86663 2.97306 1.91894 -2.29283 -0.18640 -3.13348 0.00604 0.00297 -3.14070 0.00085 -3.13861 3.13686 -0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000459 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.285009e-09 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 28 28 28 11 12 15 20 23 27 27 27 14 28 10 12 13 24 11 29 30 31 32 15 14 16 17 24 18 33 19 34 19 35 36 21 23 22 37 25 27 26 26 38 39 40 41 42 1.8422 1.7735 1.7797 1.7933 1.3522 1.3603 1.3612 1.3492 1.3597 1.4306 1.4722 1.364 1.4326 1.1597 1.5207 1.0911 1.0956 1.089 1.0908 1.3787 1.4062 1.3881 1.3951 1.4141 1.3929 1.0837 1.3945 1.0808 1.3911 1.0827 1.0839 1.3936 1.3979 1.3956 1.0833 1.3928 1.5004 1.3822 1.3922 1.0813 1.0825 1.0948 1.0937 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 15 14 10 10 12 8 8 8 11 11 29 1 1 1 10 10 31 1 1 8 8 8 14 7 7 13 2 2 12 13 13 18 14 14 19 16 16 19 17 17 18 2 2 21 20 20 22 21 21 25 3 3 20 22 22 26 23 23 25 4 4 4 5 5 6 7 7 7 40 40 41 1 2 7 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 20 28 12 13 13 11 29 30 29 30 30 10 31 32 31 32 32 8 15 15 14 16 16 13 17 17 12 24 24 18 33 33 19 34 34 19 35 35 18 36 36 21 23 23 22 37 37 25 27 27 20 26 26 26 38 38 25 39 39 5 6 22 6 22 22 40 41 42 41 42 42 91.3332 102.2405 118.3861 114.348 117.8571 123.348 105.6803 108.8991 109.4053 112.0829 111.6138 109.0603 104.4441 109.0418 108.9236 112.5428 111.8865 109.7934 111.2446 120.4595 128.2923 119.5442 119.8684 120.5821 115.7197 125.1902 119.0796 119.7228 115.3258 124.9403 120.287 118.5024 121.1968 119.7699 120.6441 119.5653 119.1693 120.2468 120.5788 121.11 118.9357 119.9514 124.6415 117.8661 117.4829 120.2001 119.5145 120.2841 121.2262 118.2677 120.498 118.4546 118.6087 122.9361 119.1025 120.5256 120.3711 119.0511 119.1071 121.8416 105.7664 106.7356 112.1264 106.8913 111.937 112.922 110.9768 110.7796 105.704 110.053 109.7678 109.4645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 9 24 15 4 -1 178.6141 -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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 12 12 12 11 11 20 20 15 15 28 28 14 14 14 12 12 12 13 13 13 10 10 13 13 10 10 12 12 8 8 8 29 29 29 30 30 30 1 1 8 8 8 8 16 16 8 8 14 14 7 7 13 13 13 13 33 33 14 14 34 34 16 16 35 35 2 2 23 23 2 2 21 21 20 20 37 37 21 21 27 27 21 21 21 25 25 25 3 3 20 20 22 22 38 1 1 1 1 1 2 2 2 2 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 11 11 11 12 12 15 15 20 20 14 14 28 28 28 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 10 31 32 8 15 12 24 21 23 13 17 40 41 42 11 29 30 11 29 30 1 15 1 15 14 16 14 16 1 31 32 1 31 32 1 31 32 2 24 2 24 7 17 7 17 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 22 37 22 37 3 26 3 26 25 27 25 27 26 38 26 38 4 5 6 4 5 6 25 39 25 39 23 39 23 -24.5716 -145.0827 95.1138 5.986 -174.6462 -90.6483 88.1963 6.6209 -174.5321 177.0248 -1.7782 60.8483 -61.7169 179.799 -35.0995 -155.6858 85.1996 167.7329 47.1466 -71.968 16.1977 -163.1079 171.9494 -7.3562 75.6832 -103.4802 -79.2796 101.557 36.0635 154.208 -81.6066 154.5495 -87.306 36.8795 -82.7795 35.365 159.5504 5.807 -172.919 -174.9438 6.3302 1.7259 -179.3935 -179.1169 -0.2362 179.6256 -1.7087 0.4711 179.1368 178.5842 0.2465 -0.1818 -178.5196 -0.2807 178.8963 -178.9099 0.2671 0.3729 -179.0089 178.7287 -0.6531 -0.1412 179.2344 -179.3154 0.0602 178.7034 -0.8824 -0.1476 -179.7334 0.6553 -179.051 179.586 -0.1203 0.3683 179.335 179.9508 -1.0824 -0.3157 -179.9949 -179.2596 1.0612 -69.0343 49.6489 170.3395 109.9402 -131.3765 -10.6859 -179.5354 0.3451 0.1705 -179.949 0.049 -179.8281 179.7287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 716 A 716 1148 744 109 109 3097.8517142338 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538445785 0.000000 3.163978 0.000000 5.283589 2.907617 0.000000 6.259027 5.677400 6.221578 0.000000 5.016268 5.484754 6.225928 2.170207 0.000000 6.718245 6.450218 6.260692 2.174358 2.177262 0.000000 4.353075 5.044800 7.259287 4.061048 3.730308 5.613353 0.000000 2.599773 4.059533 6.788487 6.083568 5.311994 7.263939 2.702983 0.000000 5.234272 3.663688 5.950425 5.430771 6.090659 7.219299 3.826201 3.896961 0.000000 2.665307 5.067840 7.571931 6.519039 5.305176 7.410041 3.149549 1.472200 5.309846 0.000000 1.842248 4.847062 7.121947 7.136197 5.692007 7.679940 4.373639 2.385354 6.062619 1.520665 0.000000 1.773515 2.738807 5.444215 5.660796 4.938802 6.681607 3.181017 1.363966 3.572818 2.384011 2.586750 0.000000 3.986065 4.783735 7.549162 6.109240 5.741032 7.633164 2.342122 1.432559 3.344823 2.488081 3.726563 2.461890 0.000000 4.729548 5.274670 7.793118 5.181873 5.063611 6.881854 1.359653 2.452814 3.350850 3.212646 4.578243 3.247495 1.406207 0.000000 2.743191 1.779688 4.590532 5.319356 5.087439 6.501189 3.549933 2.468138 2.571891 3.705310 3.935647 1.378677 3.011532 3.564057 0.000000 4.912433 5.489739 8.355007 7.338187 7.111945 8.954940 3.627571 2.441240 3.642620 3.432128 4.537730 3.399195 1.388097 2.427020 3.778202 0.000000 6.094055 6.325889 8.797417 5.761556 6.020770 7.666895 2.445639 3.723740 3.644072 4.479395 5.896271 4.530095 2.414663 1.395079 4.639328 2.790583 0.000000 6.238058 6.505287 9.296502 7.758184 7.822706 9.570718 4.162042 3.720299 3.914973 4.643604 5.867612 4.641810 2.411881 2.806042 4.806327 1.392889 2.425788 0.000000 6.725346 6.861878 9.486708 7.051560 7.339024 8.983803 3.692178 4.203533 3.904620 5.056492 6.430026 5.087624 2.771004 2.413067 5.156019 2.400834 1.394530 1.391080 0.000000 3.741764 1.793347 2.363042 4.309175 4.203344 4.790418 4.915491 4.793560 4.292463 5.577629 5.442148 3.554965 5.473182 5.551919 2.781496 6.462771 6.604568 7.385407 7.435437 0.000000 3.848133 2.828303 3.618311 3.023125 2.867712 3.644934 3.970888 4.518490 4.281956 5.152321 5.271945 3.532182 5.075707 4.854242 3.025923 6.244796 5.896623 7.084700 6.921483 1.393556 0.000000 4.956845 4.110119 4.093085 2.374747 2.372825 2.376649 4.715394 5.712408 5.412288 6.164755 6.285195 4.832736 6.217967 5.784470 4.414018 7.450944 6.735682 8.210288 7.883629 2.417893 1.395578 0.000000 4.807021 2.741115 1.352238 4.904783 4.910796 4.941614 6.236044 6.156395 5.441348 6.872152 6.581212 4.881877 6.868505 6.925346 4.099577 7.830070 7.939274 8.737689 8.774930 1.397898 2.386232 2.740882 0.000000 4.090376 2.705534 5.266426 5.241655 5.520189 6.804070 3.450374 3.037547 1.159665 4.443002 5.028549 2.476579 2.885817 3.163786 1.414070 3.428027 3.881625 4.100690 4.285246 3.494038 3.569393 4.846146 4.750668 0.000000 5.811315 4.608972 3.619584 3.384746 3.523312 2.742554 6.095147 6.901292 6.365097 7.364245 7.300300 5.884081 7.479985 7.122101 5.348883 8.663665 8.056161 9.444823 9.160710 2.818674 2.429607 1.392823 2.391198 5.821703 0.000000 5.744558 4.057478 2.351396 4.562608 4.669427 4.132216 6.751299 7.089631 6.375425 7.672851 7.428858 5.901906 7.760713 7.619060 5.217705 8.828700 8.592415 9.679094 9.560677 2.442497 2.793567 2.400953 1.382232 5.779173 1.392238 0.000000 5.619025 5.311886 5.593259 1.360350 1.361230 1.349178 4.381277 5.982390 5.924729 6.247885 6.600276 5.403653 6.321914 5.612924 5.201040 7.629893 6.450290 8.264943 7.735351 3.776263 2.486425 1.500433 4.241032 5.479114 2.512463 3.783320 0.000000 5.555736 5.958006 7.809766 3.315247 3.414923 5.028784 1.430555 4.131663 4.494155 4.463643 5.652388 4.490320 3.660066 2.396779 4.652612 4.821250 2.846434 5.062802 4.239069 5.470162 4.305394 4.670667 6.655944 4.366379 6.037123 6.917079 3.950569 0.000000 3.629952 5.988856 8.590667 7.378780 6.217661 8.357079 3.697265 2.097277 5.849715 1.091138 2.179585 3.263470 2.667658 3.467236 4.532148 3.265456 4.523350 4.376424 4.891780 6.613712 6.191023 7.201395 7.926113 5.100627 8.428079 8.749178 7.202661 4.965707 0.000000 3.073405 5.376341 7.669838 5.812565 4.476070 6.634678 2.626905 2.107047 5.523610 1.095645 2.177218 2.854865 2.853045 3.082098 4.053507 4.017209 4.352852 5.062176 5.185744 5.535185 4.856582 5.679827 6.806848 4.716601 6.937257 7.432065 5.538768 3.750313 1.780964 0.000000 2.426696 5.568024 7.556132 7.337110 5.640750 7.617419 4.868419 3.323395 6.973922 2.183587 1.088991 3.494105 4.602747 5.273245 4.808600 5.493036 6.595548 6.775080 7.237291 5.916766 5.638984 6.469877 6.955103 5.936324 7.440577 7.657188 6.670416 6.003000 2.730044 2.421150 0.000000 2.426358 5.230973 7.588150 8.124967 6.757744 8.718947 5.189271 2.832177 6.449552 2.176924 1.090824 3.088681 4.087079 5.160013 4.368290 4.589783 6.393478 5.945784 6.714676 6.103540 6.112642 7.208100 7.212205 5.433242 8.170757 8.169635 7.617573 6.535255 2.423528 3.070372 1.783343 0.000000 4.793095 5.489759 8.396816 8.105742 7.743477 9.602654 4.471663 2.634846 4.159779 3.551419 4.366598 3.470356 2.129965 3.397910 3.925018 1.083659 3.873857 2.162902 3.393321 6.694443 6.666052 7.949490 8.019890 3.803110 9.091273 9.119319 8.272700 5.758935 3.313135 4.367813 5.380337 4.169255 0.000000 6.820500 6.929960 9.192965 5.428580 5.923042 7.406271 2.735559 4.605435 4.166182 5.257541 6.682616 5.315838 3.402029 2.156751 5.340799 3.871122 1.080839 3.397866 2.144840 6.968343 6.114778 6.762143 8.240877 4.525456 8.077572 8.745117 6.284910 2.553666 5.350723 4.942802 7.288907 7.275988 4.954387 0.000000 7.036148 7.213382 10.020227 8.785849 8.893856 10.621308 5.244313 4.591406 4.585655 5.491811 6.624615 5.475676 3.393266 3.888699 5.591614 2.152158 3.407150 1.082725 2.154026 8.234704 8.037515 9.199706 9.559636 4.855694 10.399598 10.559995 9.309084 6.124358 5.117252 6.009194 7.560608 6.556402 2.499615 4.290126 0.000000 7.801104 7.785258 10.338456 7.654242 8.130175 9.668510 4.577735 5.287357 4.572452 6.112077 7.503009 6.146417 3.854806 3.388799 6.126631 3.385769 2.140606 2.148375 1.083899 8.319731 7.784795 8.680159 9.625484 5.135747 9.941108 10.371043 8.463180 4.885898 5.894878 6.198784 8.294492 7.773083 4.296246 2.452291 2.483049 0.000000 3.460351 2.994473 4.501812 2.961626 2.665862 3.993895 2.898372 3.615247 3.733660 4.268364 4.624092 2.835269 4.077848 3.795238 2.528459 5.305354 4.882743 6.130631 5.939520 2.145467 1.083318 2.155466 3.373713 2.996731 3.408623 3.876854 2.680497 3.368330 5.264910 3.937305 5.058360 5.495403 5.803917 5.141769 7.119275 6.829131 0.000000 6.747514 5.690051 4.498917 3.591841 3.815088 2.404349 6.802464 7.825319 7.292706 8.199702 8.156062 6.872335 8.370646 7.905549 6.388309 9.590417 8.786277 10.326697 9.951685 3.899954 3.408813 2.153859 3.376055 6.812035 1.081305 2.151706 2.727650 6.563870 9.253172 7.678534 8.203967 9.067874 10.065619 8.705052 11.303421 10.691700 4.300273 0.000000 6.637099 4.867435 2.567671 5.455567 5.609726 4.800135 7.833017 8.114580 7.300066 8.687065 8.355600 6.891691 8.810193 8.692336 6.181306 9.848071 9.650096 10.700468 10.598646 3.407787 3.875460 3.396854 2.130278 6.737622 2.168030 1.082503 4.676336 7.971021 9.767393 8.465168 8.549668 9.058382 10.101088 9.791002 11.557845 11.394551 4.958770 2.510080 0.000000 6.315655 6.968771 8.896462 4.165783 4.190037 5.788524 2.089601 4.670106 5.273627 4.819096 6.132588 5.267653 4.038943 2.716593 5.562692 5.064034 2.818531 5.123424 4.162357 6.550123 5.382461 5.693940 7.743220 5.229664 7.053020 7.981490 4.838518 1.094803 5.113787 4.061720 6.423429 6.977376 6.051060 2.322049 6.144462 4.675230 4.434859 7.515749 9.029881 0.000000 6.065721 5.895837 7.627700 3.048624 3.814761 5.058388 2.086341 4.631495 4.007010 5.231859 6.386665 4.831813 4.009737 2.719075 4.681295 5.034558 2.850077 5.108775 4.172205 5.372529 4.269488 4.607523 6.497253 4.119870 5.900938 6.742479 3.978064 1.093698 5.757086 4.646088 6.836878 7.224638 6.006066 2.382584 6.122993 4.691676 3.442680 6.422878 7.767868 1.793296 0.000000 5.445189 5.964294 7.514322 2.649400 2.423130 4.081079 2.016517 4.513519 5.115957 4.657545 5.651269 4.681764 4.357377 3.262669 4.887448 5.631137 3.904997 6.028120 5.291048 5.202081 3.904419 4.016361 6.277542 4.838348 5.363970 6.370230 3.093292 1.085812 5.293923 3.801239 5.841537 6.633300 6.486833 3.633232 7.103194 5.968189 3.095261 5.793509 7.401412 1.783725 1.779495 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2993,-2.1695,1.9598;.9174,-2.4416,-.9482;3.7718,-2.8301,-1.3427;2.0861,3.0918,-.4492;1.8763,2.3338,1.5735;3.8155,3.0275,.8672;-1.6199,1.691,.4427;-2.312,-.8728,.9466;-1.4208,-.3197,-2.8065;-2.4389,-.6409,2.3949;-1.7311,-1.8099,3.0619;-1.1348,-1.4502,.5706;-3.1132,-.0739,.068;-2.7549,1.2644,-.1724;-.5752,-1.5078,-.688;-4.2438,-.6196,-.5242;-3.5493,2.0373,-1.0196;-5.0335,.1516,-1.3738;-4.6777,1.4745,-1.6152;2.1903,-1.2108,-.6638;1.953,.0819,-.2004;3.0184,.9574,.0141;3.5183,-1.5775,-.9008;-1.0829,-.8481,-1.8311;4.3329,.5695,-.2338;4.5826,-.7192,-.6979;2.7121,2.3439,.4991;-1.1669,3.0235,.1862;-3.4978,-.6002,2.6548;-1.9701,.3152,2.6529;-1.361,-1.5619,4.0556;-2.3676,-2.6941,3.1148;-4.4806,-1.6585,-.3269;-3.2843,3.0616,-1.2409;-5.9052,-.2799,-1.8494;-5.2761,2.0825,-2.2839;.9364,.3993,-.0018;5.1499,1.2571,-.0635;5.5867,-1.068,-.9024;-1.9149,3.7589,.4999;-.9321,3.1562,-.8737;-.2628,3.1451,.7751; 0.2216003 0.1253360 0.1052622 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 NBasis= 716 RedAO= T EigKep= 1.60D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 9.14D-07 NBFU= 710 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= 739 739 739 739 739 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2113.35864158695 -2113.35864159 1 2.107347069313e+03 -1.117562130890e+04 3.857117728347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600020 LenY= 4245045740 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13000 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.26% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.55D-14 1.00D-09 XBig12= 3.45D+02 6.48D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.55D-14 1.00D-09 XBig12= 1.00D+02 1.27D+00. 126 vectors produced by pass 2 Test12= 6.55D-14 1.00D-09 XBig12= 1.88D+00 8.25D-02. 126 vectors produced by pass 3 Test12= 6.55D-14 1.00D-09 XBig12= 1.12D-02 7.76D-03. 126 vectors produced by pass 4 Test12= 6.55D-14 1.00D-09 XBig12= 4.53D-05 5.15D-04. 123 vectors produced by pass 5 Test12= 6.55D-14 1.00D-09 XBig12= 1.02D-07 2.13D-05. 67 vectors produced by pass 6 Test12= 6.55D-14 1.00D-09 XBig12= 1.52D-10 1.05D-06. 3 vectors produced by pass 7 Test12= 6.55D-14 1.00D-09 XBig12= 2.22D-13 3.37D-08. 2 vectors produced by pass 8 Test12= 6.55D-14 1.00D-09 XBig12= 3.38D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 825 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.114 -2.148 260.186 7.383 -8.243 241.896 474.763 4.388 436.441 21.193 -12.192 418.182 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT160288.300S Tue Feb 7 00:51:40 2023 -88.88429 -88.87668 -24.72435 -24.72096 -24.71836 -24.70570 -19.17510 -14.37976 -14.29505 -10.43980 -10.28500 -10.28226 -10.25576 -10.24208 -10.23354 -10.23345 -10.23248 -10.22836 -10.22478 -10.21702 -10.20739 -10.20680 -10.20347 -10.19980 -10.19475 -10.19307 -10.18968 -10.18461 -7.97030 -7.96178 -5.93416 -5.93038 -5.92595 -5.92413 -5.92173 -5.91558 -1.32671 -1.24564 -1.24132 -1.23519 -1.09050 -1.00852 -0.90389 -0.89688 -0.87985 -0.84797 -0.83238 -0.81065 -0.79623 -0.77384 -0.76419 -0.75537 -0.71983 -0.71560 -0.70111 -0.65673 -0.65345 -0.64587 -0.63403 -0.61916 -0.60534 -0.60431 -0.59989 -0.57576 -0.57279 -0.56377 -0.53955 -0.52966 -0.52314 -0.50849 -0.49316 -0.48860 -0.48665 -0.48447 -0.48363 -0.48263 -0.47229 -0.46274 -0.46113 -0.45555 -0.44654 -0.44466 -0.44000 -0.43602 -0.43124 -0.42527 -0.42459 -0.42300 -0.40396 -0.40362 -0.39543 -0.39415 -0.39057 -0.38240 -0.37986 -0.36727 -0.35681 -0.35321 -0.35022 -0.34420 -0.34088 -0.32519 -0.31346 -0.27996 -0.27416 -0.26836 -0.24433 -0.23820 -0.23015 -0.04743 -0.04215 -0.03929 -0.03574 -0.02232 -0.01571 -0.00914 -0.00171 0.00362 0.00644 0.01012 0.01440 0.02064 0.02503 0.02560 0.02966 0.03507 0.03729 0.04145 0.04418 0.04852 0.05640 0.05699 0.05852 0.06213 0.06355 0.06988 0.07161 0.07710 0.07922 0.08280 0.08663 0.08828 0.09137 0.09523 0.09770 0.10049 0.10294 0.10414 0.10733 0.10974 0.11593 0.11676 0.11766 0.12037 0.12143 0.12780 0.12885 0.12983 0.13233 0.13411 0.13825 0.14043 0.14465 0.14599 0.14897 0.14916 0.15413 0.15605 0.15703 0.16323 0.16492 0.16623 0.17085 0.17396 0.17725 0.17990 0.18187 0.18270 0.18624 0.18925 0.19030 0.19338 0.19453 0.19710 0.20135 0.20323 0.20461 0.20757 0.20926 0.20995 0.21209 0.21599 0.21629 0.22059 0.22351 0.22718 0.22903 0.23176 0.23248 0.23435 0.23922 0.24203 0.24373 0.24518 0.24796 0.25086 0.25252 0.25410 0.25879 0.26005 0.26268 0.26772 0.27187 0.27425 0.27501 0.27758 0.28340 0.28668 0.29025 0.29080 0.29611 0.29977 0.30167 0.30434 0.30974 0.31372 0.31780 0.31940 0.32412 0.32591 0.32993 0.33227 0.33337 0.33616 0.34018 0.34152 0.34633 0.34999 0.35353 0.35703 0.35913 0.36190 0.36656 0.37392 0.37512 0.37858 0.38133 0.38617 0.39223 0.39742 0.39979 0.40511 0.41501 0.42147 0.42553 0.42763 0.43135 0.43504 0.43716 0.44454 0.44694 0.45346 0.45918 0.46552 0.46746 0.47245 0.47748 0.47983 0.49603 0.50295 0.51094 0.51251 0.51463 0.52809 0.52983 0.53346 0.53560 0.54271 0.54943 0.55439 0.55835 0.55938 0.56564 0.56898 0.57298 0.57882 0.58499 0.59399 0.59947 0.60204 0.61393 0.61792 0.62118 0.62641 0.63014 0.63404 0.63881 0.64246 0.64432 0.64685 0.65481 0.66454 0.66853 0.67333 0.68167 0.68440 0.68537 0.68587 0.68970 0.69542 0.70662 0.71108 0.71291 0.71824 0.72033 0.72488 0.73109 0.73522 0.73889 0.74346 0.74890 0.75266 0.75950 0.76238 0.76882 0.77097 0.78134 0.79103 0.79290 0.79901 0.80711 0.81455 0.82217 0.82956 0.83704 0.83973 0.84731 0.84883 0.85646 0.86023 0.87196 0.87578 0.88259 0.88831 0.90153 0.91117 0.91732 0.92180 0.92235 0.93375 0.93933 0.94396 0.94860 0.96034 0.96359 0.96586 0.97501 0.97868 0.98456 0.98799 0.99839 1.00536 1.00985 1.01596 1.02550 1.02884 1.03247 1.04341 1.04929 1.05562 1.06329 1.07075 1.07698 1.08376 1.08426 1.09078 1.10313 1.10880 1.10960 1.11823 1.12440 1.13445 1.14085 1.15641 1.16072 1.17051 1.17233 1.18294 1.19164 1.20117 1.21924 1.23043 1.23641 1.26048 1.26278 1.28325 1.29268 1.32429 1.33110 1.33391 1.35167 1.36335 1.37300 1.38108 1.38962 1.39398 1.39784 1.41294 1.42387 1.43579 1.43987 1.44664 1.45940 1.46971 1.47229 1.47332 1.47787 1.48726 1.49328 1.49758 1.50184 1.50962 1.51611 1.52503 1.53173 1.53522 1.54550 1.54755 1.55509 1.56263 1.56569 1.57376 1.57869 1.58179 1.58439 1.58763 1.58900 1.59899 1.60662 1.61393 1.61849 1.62589 1.62963 1.64735 1.65106 1.65796 1.66631 1.67313 1.67809 1.68861 1.69673 1.70793 1.71562 1.72454 1.72866 1.73454 1.74550 1.74865 1.75612 1.75959 1.76241 1.77125 1.78369 1.79269 1.79994 1.81030 1.82456 1.83276 1.84167 1.85003 1.85788 1.86018 1.86792 1.87585 1.89007 1.89527 1.89896 1.90481 1.91891 1.92541 1.93164 1.93990 1.94368 1.95424 1.95670 1.96044 1.97956 1.98037 1.99966 2.00776 2.01044 2.02045 2.02936 2.03348 2.03991 2.04705 2.05232 2.06550 2.07253 2.08446 2.09823 2.10315 2.10479 2.11200 2.13987 2.14599 2.15283 2.15797 2.16936 2.17120 2.18055 2.18572 2.21196 2.21374 2.22945 2.23357 2.25021 2.26207 2.27916 2.30042 2.31323 2.31687 2.32040 2.33496 2.37317 2.38405 2.42019 2.42704 2.43089 2.45342 2.45862 2.47633 2.50358 2.51279 2.52267 2.53760 2.55618 2.57043 2.58090 2.59515 2.60222 2.62351 2.63868 2.65835 2.66351 2.67842 2.68712 2.69180 2.69996 2.70124 2.71269 2.72432 2.73042 2.73240 2.74419 2.74891 2.75083 2.75725 2.76862 2.79482 2.79961 2.80485 2.81108 2.82715 2.83536 2.84273 2.84963 2.85424 2.86319 2.87026 2.87592 2.89386 2.89957 2.90792 2.91057 2.93386 2.95231 2.96471 2.97985 2.99313 3.00480 3.03316 3.04661 3.05884 3.06710 3.07472 3.10695 3.11950 3.12515 3.13067 3.13467 3.15434 3.17754 3.18911 3.19849 3.21674 3.25072 3.25474 3.26533 3.31151 3.33543 3.35545 3.37249 3.39289 3.41644 3.42758 3.50761 3.51125 3.54140 3.55213 3.58165 3.59182 3.65056 3.65905 3.66835 3.70499 3.70848 3.74344 3.74589 3.76252 3.76768 3.77588 3.78176 3.78573 3.79149 3.81953 3.83940 3.85797 3.89221 3.90293 3.92454 3.93141 3.97083 3.97308 3.99367 4.02993 4.04922 4.05394 4.09749 4.10030 4.10746 4.13315 4.13703 4.14905 4.15745 4.16463 4.20040 4.21084 4.23078 4.23681 4.69960 4.71280 4.83409 4.84512 4.86105 4.86661 4.90619 4.94275 5.03737 5.10667 5.49530 5.79748 6.30605 6.32783 6.35571 6.38043 6.39709 6.40961 6.46537 6.48012 6.49358 6.71344 6.74153 6.76085 7.99134 8.06892 17.34293 17.40525 17.48142 17.51191 17.56644 17.59440 23.47127 23.58864 23.61050 23.65769 23.82862 23.87750 23.88881 23.93555 23.93854 23.94529 23.96269 24.03053 24.03537 24.05775 24.07230 24.08649 24.16078 24.18470 24.48834 35.58718 35.91124 49.97923 66.74847 66.77178 66.79511 66.82627 189.17191 189.26169 1-A. Mulliken charges: 1 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 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.321246 -0.084624 -0.154061 -0.060875 -0.080502 -0.133043 -0.053096 0.677814 -0.184197 -0.026128 -0.554594 0.377418 -0.128017 0.161732 0.875382 -0.084261 -0.419981 -0.210430 -0.343948 0.108019 -0.249541 0.153993 -0.256151 -0.976529 -0.445867 -0.069357 0.442285 -0.282120 0.179405 0.185130 0.211993 0.219904 0.127153 0.130463 0.127957 0.130633 0.210068 0.148526 0.143549 0.146782 0.177567 0.182795 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 S S F F F F O N N C C C C C C C C C C C C C C C C C C C -0.321246 -0.084624 -0.154061 -0.060875 -0.080502 -0.133043 -0.053096 0.677814 -0.184197 0.338407 -0.122697 0.377418 -0.128017 0.161732 0.875382 0.042892 -0.289518 -0.082473 -0.213315 0.108019 -0.039473 0.153993 -0.256151 -0.976529 -0.297341 0.074192 0.442285 0.225024 0.00000 -1.03796950e+00 4.46752418e-01 2.08930613e+00 3.33114269e+02 -2.14775981e+00 2.60186155e+02 7.38335849e+00 -8.24343616e+00 2.41895631e+02 -2.5109 -1.6827 -0.0019 -0.0013 0.0006 1.2080 10.7678 21.4578 28.8597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7550 21.4541 28.8582 42.5614 50.8593 56.3057 67.9989 84.6422 98.3046 103.9356 110.1976 130.5121 141.1505 151.8234 180.6097 192.5795 203.1460 220.6502 241.9802 261.2868 278.0968 283.6178 295.1840 306.4128 330.0655 363.0316 376.0156 398.9292 408.2880 421.1677 436.3995 450.9106 495.3237 505.6930 516.2950 524.7461 542.7169 549.2681 559.0904 574.1849 578.4119 588.7676 623.0320 631.7117 643.0279 654.9588 688.2546 701.5004 724.9207 754.6568 758.6046 761.6891 778.8589 820.2840 835.1629 861.5887 863.5235 898.6453 913.9615 916.1553 953.1317 958.5417 993.2932 996.4251 1029.2642 1043.0169 1051.3326 1068.5331 1077.3686 1080.6872 1086.8486 1114.0688 1135.4342 1145.8166 1165.8509 1174.7181 1186.1830 1195.9859 1207.1711 1226.4485 1236.5104 1245.9699 1269.1074 1284.6122 1295.7364 1304.9432 1319.7115 1335.2700 1335.6178 1344.4249 1416.1432 1427.7303 1473.3343 1486.0226 1492.6108 1502.8051 1507.6151 1515.5833 1517.6314 1530.2789 1557.8919 1625.4690 1626.5182 1632.6515 1641.8085 2289.9801 3015.0027 3025.5718 3065.9524 3082.0828 3094.6383 3132.6746 3172.4344 3177.6524 3181.9785 3185.2013 3197.9661 3198.2504 3212.5846 3215.4063 6.9596 7.4950 7.8451 7.7054 10.4047 8.1901 5.6518 7.9955 11.9026 3.9403 3.7265 6.8230 5.9197 6.4297 7.0897 4.5598 3.2907 6.1387 2.9169 10.2641 3.7368 1.9289 5.3669 13.5264 4.4609 5.8242 6.6732 9.4893 8.0200 7.1035 11.4276 3.5039 7.2341 3.5731 6.7646 8.4154 6.6757 9.5073 5.9747 5.2184 8.2808 4.6489 9.8974 4.9436 7.1613 9.2563 4.0019 9.4799 4.7322 10.3621 2.5893 1.4936 3.8729 3.5586 1.4399 6.4673 1.6410 4.9916 1.3943 2.3185 1.3913 1.3295 1.3561 2.2413 2.0723 7.0645 2.5706 2.1915 6.6246 2.6095 10.9438 4.9461 6.4455 1.7196 1.4916 1.2709 1.5107 1.1324 1.4983 1.3058 3.3310 3.0594 2.4863 1.6876 1.9161 1.5602 3.5905 1.6889 5.8229 8.1995 2.1908 3.3308 1.3677 1.1057 1.7537 1.0637 1.1037 1.2228 2.6713 2.5364 6.2113 6.5975 6.8258 5.9992 6.0497 12.6701 1.0371 1.0654 1.0621 1.1060 1.0977 1.1073 1.0869 1.0976 1.0909 1.0908 1.0961 1.0898 1.0928 1.0948 0.0005 0.0020 0.0038 0.0082 0.0159 0.0153 0.0154 0.0337 0.0678 0.0251 0.0267 0.0685 0.0695 0.0873 0.1363 0.0996 0.0800 0.1761 0.1006 0.4129 0.1703 0.0914 0.2755 0.7482 0.2863 0.4522 0.5559 0.8898 0.7877 0.7424 1.2823 0.4197 1.0457 0.5384 1.0624 1.3653 1.1585 1.6900 1.1004 1.0136 1.6323 0.9495 2.2636 1.1623 1.7446 2.3395 1.1169 2.7486 1.4652 3.4769 0.8780 0.5106 1.3842 1.4108 0.5917 2.8286 0.7210 2.3750 0.6862 1.1466 0.7447 0.7197 0.7883 1.3111 1.2935 4.5281 1.6740 1.4742 4.5304 1.7956 7.6165 3.6169 4.8959 1.3301 1.1945 1.0333 1.2523 0.9543 1.2864 1.1573 3.0007 2.7983 2.3594 1.6409 1.8955 1.5654 3.6844 1.7742 6.1201 8.7319 2.5886 4.0003 1.7492 1.4385 2.3019 1.4154 1.4780 1.6549 3.6249 3.4995 8.8820 10.2704 10.6396 9.4217 9.6080 39.1464 5.5545 5.7464 5.8823 6.1900 6.1937 6.4022 6.4449 6.5301 6.5080 6.5202 6.6048 6.5678 6.6448 6.6688 0.1453 0.6195 2.9950 0.2645 0.5322 0.3160 1.8504 0.5391 1.0894 2.6402 2.1299 2.7731 3.6521 0.9545 1.9985 1.3109 5.4191 3.3059 1.4304 0.2981 0.6302 3.3900 1.4855 0.8438 1.7238 7.3026 1.6653 2.6135 0.6565 1.3871 6.0135 1.6080 1.0538 14.3629 1.4754 0.1481 1.9238 0.9706 14.0307 8.9659 6.5287 3.4735 21.5772 3.2553 5.9662 8.9669 2.8402 12.8630 0.3456 4.9880 1.8734 59.1336 8.8179 7.8193 42.6840 13.7269 2.0105 9.9307 13.7201 8.4625 0.3007 0.1389 0.1267 0.7789 11.1687 36.8476 3.1138 29.1638 118.2667 50.4785 210.6984 20.9662 201.5530 31.0847 29.9427 2.3827 7.6003 6.9646 14.4916 6.7475 12.6457 75.3580 19.7649 116.8154 70.7012 31.4082 301.0400 105.5924 37.7965 16.5680 30.5749 41.6616 19.7447 10.0763 6.1801 21.0655 37.7374 39.5832 48.5260 87.6575 440.7033 3.0471 8.8851 31.2814 34.2131 88.4233 42.2134 28.2703 15.4766 22.8996 17.2749 4.5354 1.4326 2.2802 8.4545 8.1880 11.6675 1.2121 3.3187 0.4158 0.07 0.07 -0.01 -0.01 0.01 -0.04 -0.02 0.02 -0.09 0.17 0.05 0.08 -0.11 -0.06 0.01 0.01 -0.12 0.27 -0.00 0.02 -0.15 0.03 0.04 0.01 -0.07 -0.02 -0.02 0.08 0.09 0.01 0.11 0.11 0.02 0.02 0.04 -0.01 -0.01 -0.00 0.02 -0.03 -0.01 -0.07 -0.01 0.01 -0.02 -0.04 -0.03 0.10 -0.08 -0.05 -0.06 -0.09 -0.08 0.11 -0.11 -0.09 0.03 -0.01 0.00 -0.02 -0.00 -0.01 0.03 0.00 -0.03 0.06 -0.01 0.01 -0.04 -0.04 -0.01 -0.02 0.00 -0.02 0.04 -0.01 -0.01 -0.01 0.02 -0.04 0.11 0.01 -0.01 -0.28 0.09 0.10 0.05 0.10 0.10 -0.04 0.14 0.14 0.00 0.11 0.11 0.07 -0.02 -0.03 0.16 -0.10 -0.06 -0.12 -0.11 -0.11 0.17 -0.15 -0.12 0.03 0.00 -0.01 0.04 0.01 -0.03 0.07 -0.01 -0.00 -0.03 0.05 0.04 -0.29 -0.05 -0.10 -0.31 0.05 0.02 -0.35 0.08 -0.01 -0.12 -0.01 0.04 -0.15 0.02 -0.08 0.24 -0.05 -0.06 -0.07 -0.00 0.05 -0.02 -0.03 0.05 -0.09 0.01 0.02 -0.03 0.05 0.01 -0.02 -0.09 0.06 -0.04 0.11 -0.01 -0.01 0.13 -0.02 -0.06 0.03 0.01 -0.07 0.01 0.01 0.02 -0.02 0.02 0.02 -0.01 0.03 -0.09 -0.01 0.01 0.06 -0.07 0.02 0.07 -0.06 0.01 0.11 -0.09 0.02 0.11 -0.00 -0.00 -0.01 -0.01 0.02 -0.08 -0.01 -0.02 0.03 0.01 -0.06 0.17 -0.05 0.04 -0.07 0.01 -0.08 0.22 0.02 -0.10 0.29 -0.02 0.01 -0.04 -0.03 0.03 -0.02 0.12 -0.01 0.03 0.12 -0.02 -0.02 0.16 -0.04 -0.07 0.12 -0.02 -0.04 0.01 0.00 0.06 -0.09 0.03 0.07 -0.08 0.01 0.15 -0.13 0.02 0.15 -0.03 0.06 -0.22 0.02 -0.10 0.30 0.03 -0.15 0.43 -0.03 0.01 0.03 -0.08 0.06 -0.03 -0.00 0.04 -0.06 -0.08 -0.07 0.01 0.01 0.05 0.04 -0.01 -0.02 0.04 0.18 0.05 -0.09 0.08 0.10 -0.08 0.13 0.01 -0.03 -0.07 -0.05 -0.02 -0.06 -0.05 -0.00 0.16 0.28 0.10 -0.12 -0.12 0.00 -0.13 -0.14 -0.03 -0.03 0.00 0.01 -0.08 -0.05 0.01 -0.09 -0.05 0.00 0.02 0.08 0.03 -0.09 -0.05 0.03 -0.11 -0.05 0.03 -0.12 -0.05 0.06 -0.13 -0.05 0.06 0.03 0.03 0.03 0.06 0.04 0.01 0.08 0.02 -0.01 0.02 -0.00 0.02 0.09 0.18 0.06 0.07 -0.01 -0.02 0.04 -0.02 0.00 0.11 0.04 -0.05 0.01 -0.10 -0.16 -0.13 -0.14 -0.04 -0.14 -0.12 0.07 -0.17 -0.19 -0.00 -0.12 -0.15 -0.10 -0.08 -0.05 0.03 -0.12 -0.04 0.03 -0.13 -0.05 0.08 -0.15 -0.04 0.08 0.07 0.05 0.02 0.08 -0.02 -0.04 0.03 -0.04 0.00 0.09 -0.02 -0.18 -0.04 -0.21 -0.19 0.05 -0.12 -0.22 0.00 -0.07 -0.00 -0.02 -0.05 -0.01 0.01 -0.04 -0.01 0.05 -0.03 -0.11 -0.19 -0.04 -0.14 -0.10 -0.06 0.08 -0.10 0.15 0.12 0.08 0.08 0.04 0.18 0.25 0.09 0.12 0.10 0.04 0.05 0.05 0.03 0.03 0.01 0.02 0.05 0.03 0.03 -0.04 0.06 0.06 0.01 -0.00 0.01 0.14 -0.05 -0.05 -0.05 0.01 0.03 0.13 -0.11 -0.10 0.03 -0.08 -0.06 -0.01 -0.06 -0.01 -0.02 -0.06 -0.02 -0.04 -0.04 -0.02 -0.01 -0.04 -0.01 0.09 0.13 0.05 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 -0.07 -0.04 -0.05 -0.15 0.16 0.09 0.13 0.18 0.07 0.20 0.07 0.03 0.10 0.03 0.02 -0.01 0.10 0.06 0.21 -0.08 -0.08 -0.13 0.03 0.06 0.20 -0.18 -0.16 0.03 -0.12 -0.09 -0.02 -0.06 -0.02 -0.04 -0.02 -0.03 -0.01 -0.02 -0.01 -0.18 0.14 0.06 -0.14 0.13 0.09 -0.16 0.20 0.10 0.01 0.01 -0.00 0.01 0.02 0.00 0.00 0.00 0.07 0.34 0.15 -0.19 -0.19 0.12 -0.25 0.04 -0.06 0.19 0.00 -0.04 0.10 -0.03 -0.06 -0.01 -0.19 -0.26 -0.07 -0.08 -0.11 -0.01 -0.04 -0.09 -0.03 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.06 -0.01 -0.02 -0.01 -0.01 0.03 -0.04 0.04 0.04 0.08 0.02 0.07 -0.02 0.04 0.08 0.03 0.00 0.03 -0.00 0.01 0.05 -0.03 0.02 0.04 -0.03 0.01 0.02 0.03 -0.10 -0.14 -0.04 0.02 0.02 0.00 0.01 0.01 0.03 0.05 0.06 -0.07 -0.03 -0.00 0.22 -0.09 -0.17 -0.03 -0.13 -0.09 0.03 -0.07 -0.10 -0.01 0.01 -0.13 -0.07 -0.02 0.02 -0.09 0.05 0.04 0.13 0.02 0.10 -0.06 0.06 0.11 0.05 0.01 0.06 -0.05 0.02 0.01 0.01 0.01 -0.01 0.06 -0.07 -0.05 0.25 0.00 0.09 0.24 -0.06 -0.02 0.27 0.08 0.17 0.01 -0.05 0.08 -0.06 -0.08 -0.03 -0.03 0.06 -0.00 0.07 0.18 0.01 0.08 0.15 -0.03 -0.04 -0.19 0.01 0.16 -0.05 -0.02 0.02 -0.14 0.01 -0.00 -0.04 -0.00 0.02 0.07 0.07 0.03 -0.01 0.06 0.01 -0.06 -0.06 0.00 -0.12 -0.03 0.06 -0.04 0.08 -0.00 0.03 -0.12 -0.12 -0.07 -0.07 -0.01 0.08 -0.16 -0.20 0.03 -0.13 -0.15 -0.02 0.03 -0.03 0.03 0.03 -0.02 0.06 -0.02 0.01 -0.03 -0.03 -0.01 -0.10 0.04 -0.00 0.05 -0.07 0.04 0.01 -0.08 0.03 0.12 -0.01 0.03 -0.11 -0.03 0.11 -0.04 -0.10 0.04 -0.13 0.04 -0.01 0.07 0.13 0.02 0.15 0.02 0.07 0.08 -0.14 -0.16 -0.11 -0.05 0.03 0.17 -0.21 -0.31 0.07 -0.17 -0.21 0.04 0.07 -0.04 0.08 -0.11 0.07 -0.00 -0.12 0.05 -0.08 0.03 0.06 -0.08 -0.09 0.11 -0.12 -0.05 0.12 -0.01 -0.11 -0.02 -0.07 0.05 -0.05 -0.09 0.02 0.02 0.01 0.06 -0.01 -0.02 0.08 -0.01 -0.00 0.02 -0.00 0.08 -0.03 0.02 0.00 -0.01 0.09 -0.09 0.08 0.06 0.06 -0.03 0.10 0.04 -0.08 0.04 -0.03 -0.03 0.03 0.02 0.00 0.09 0.09 -0.03 0.00 -0.07 0.02 0.01 0.02 0.00 0.07 0.18 -0.08 -0.12 0.11 -0.04 -0.04 0.20 -0.08 -0.15 -0.08 0.05 -0.01 -0.07 0.06 -0.02 -0.05 0.04 0.01 -0.08 0.03 0.01 -0.09 0.06 0.04 -0.05 0.01 0.04 -0.07 0.01 0.04 -0.02 0.05 -0.00 0.15 -0.08 -0.10 0.07 0.01 0.14 0.11 -0.06 0.10 0.09 -0.12 0.03 0.01 -0.05 0.04 -0.03 0.03 0.14 0.25 -0.11 -0.22 0.12 -0.04 -0.06 0.28 -0.12 -0.26 -0.07 0.07 -0.04 -0.05 -0.01 0.05 -0.07 -0.01 0.07 0.15 -0.01 -0.25 0.25 -0.21 -0.10 0.10 -0.04 -0.04 0.13 0.24 0.04 -0.03 -0.01 -0.02 0.01 -0.03 0.03 -0.05 -0.02 -0.04 -0.13 -0.08 -0.07 -0.11 -0.03 0.04 0.09 -0.18 -0.02 -0.07 -0.10 -0.01 0.15 0.23 0.06 -0.12 -0.09 -0.02 0.07 0.06 0.03 0.00 0.02 0.01 -0.04 -0.07 -0.01 0.06 -0.09 -0.02 -0.01 0.02 0.00 -0.09 0.02 0.01 0.12 -0.04 -0.02 -0.04 0.08 0.02 0.07 0.05 -0.01 -0.01 -0.02 -0.04 -0.03 -0.02 -0.06 -0.04 -0.02 -0.04 -0.01 -0.02 -0.01 0.05 0.11 0.03 -0.03 -0.01 -0.01 -0.02 -0.02 0.01 -0.08 -0.03 -0.03 0.09 -0.16 0.12 -0.13 -0.26 -0.03 -0.28 -0.00 -0.04 0.03 0.16 0.02 0.22 -0.05 0.07 -0.17 0.04 0.02 0.21 -0.07 -0.04 -0.09 0.15 0.03 0.11 0.09 -0.01 -0.03 -0.02 -0.08 -0.04 -0.01 0.01 -0.01 -0.02 0.04 0.05 -0.20 0.12 0.17 -0.07 0.14 0.04 -0.19 0.19 -0.01 -0.05 -0.03 -0.00 -0.01 0.02 0.00 -0.14 0.43 -0.02 0.28 0.21 0.08 -0.22 0.03 0.05 -0.09 0.09 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.03 0.01 -0.02 0.05 0.04 -0.01 0.03 0.03 0.00 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.02 -0.01 -0.02 -0.00 0.01 -0.00 -0.02 -0.01 -0.02 -0.01 0.01 -0.02 0.04 -0.08 -0.04 0.09 -0.24 -0.03 0.11 -0.29 -0.02 -0.01 0.06 0.01 -0.00 -0.02 -0.04 0.11 -0.31 -0.03 0.04 -0.14 0.01 0.03 -0.02 -0.00 -0.01 0.01 0.06 0.08 0.02 0.08 0.03 -0.04 0.07 0.05 -0.02 0.00 0.06 0.05 0.01 -0.02 -0.02 -0.03 0.00 0.02 0.00 -0.02 -0.01 -0.03 -0.01 0.01 -0.04 0.10 -0.24 -0.04 0.12 -0.38 -0.02 0.02 -0.08 0.01 -0.00 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.01 -0.03 -0.06 -0.03 -0.01 -0.01 0.01 -0.06 0.02 -0.02 0.06 0.04 0.00 0.05 0.09 0.02 0.07 -0.01 -0.01 0.06 -0.10 -0.12 -0.02 -0.03 -0.01 0.10 0.04 -0.03 0.08 0.10 -0.03 0.07 0.13 0.04 -0.03 -0.04 -0.02 -0.02 -0.04 -0.03 0.02 -0.06 -0.08 -0.02 -0.03 -0.02 -0.06 -0.02 0.03 0.03 -0.06 -0.07 -0.06 -0.01 0.04 -0.02 -0.03 -0.01 -0.03 0.02 0.03 -0.03 0.01 0.04 -0.01 0.01 0.03 -0.04 0.01 0.01 0.03 0.01 -0.02 -0.02 -0.01 0.02 -0.03 -0.00 0.00 0.04 0.03 0.01 -0.12 0.02 0.21 0.10 0.18 0.04 0.14 0.11 -0.14 0.17 0.22 -0.02 0.03 0.18 0.19 -0.10 -0.00 0.08 0.06 -0.07 -0.11 -0.10 0.02 0.09 -0.02 -0.03 -0.00 -0.02 0.02 0.05 -0.01 -0.01 0.01 -0.04 -0.01 -0.01 -0.23 -0.17 0.37 -0.12 0.31 0.24 -0.14 0.00 0.24 0.00 0.03 0.04 -0.00 0.03 -0.02 0.03 -0.02 -0.00 -0.01 -0.02 0.02 0.01 -0.07 -0.00 -0.00 -0.01 0.01 0.04 0.05 -0.11 0.03 0.06 0.03 -0.07 0.00 0.04 -0.06 -0.08 0.04 -0.10 -0.14 -0.04 0.03 0.05 0.03 0.02 0.04 0.03 0.04 0.02 -0.08 0.02 0.05 0.03 -0.02 0.02 0.12 0.05 -0.05 -0.15 -0.03 -0.03 0.08 0.02 -0.07 -0.07 0.03 0.00 -0.04 0.04 0.01 -0.05 0.04 -0.01 -0.03 0.03 -0.01 -0.02 -0.02 0.03 0.03 0.04 -0.02 -0.00 0.04 -0.02 0.00 0.01 -0.02 -0.00 -0.15 0.15 0.09 -0.08 -0.11 -0.02 -0.08 -0.10 0.16 -0.19 -0.26 0.03 -0.09 -0.16 -0.20 -0.04 0.05 0.21 0.08 -0.08 -0.25 -0.06 -0.05 0.15 0.03 -0.12 -0.13 0.04 0.02 -0.07 0.04 -0.03 0.02 0.04 -0.03 0.02 -0.26 -0.01 0.18 -0.14 0.35 0.12 -0.17 0.19 0.12 0.13 0.09 -0.07 -0.04 -0.05 0.05 -0.15 -0.03 0.06 0.02 0.03 0.01 0.02 0.13 0.05 0.05 -0.04 -0.03 0.00 0.09 0.00 0.05 0.03 0.01 0.22 -0.04 -0.15 -0.02 -0.16 0.03 0.05 -0.19 -0.09 0.02 0.03 -0.03 0.04 0.03 0.03 0.02 0.04 0.01 -0.03 -0.03 -0.05 0.04 0.01 0.04 -0.00 0.01 -0.01 0.02 -0.02 0.03 0.00 -0.02 0.01 -0.09 -0.02 0.12 -0.09 -0.03 0.17 -0.08 -0.01 0.06 -0.11 -0.01 0.04 0.07 -0.03 -0.09 -0.10 0.01 -0.08 -0.11 0.01 -0.08 -0.01 0.02 0.03 -0.03 0.09 -0.04 -0.03 -0.27 -0.00 -0.10 -0.15 0.17 -0.04 -0.30 -0.04 0.12 -0.25 -0.26 0.06 0.01 0.06 -0.02 0.01 -0.03 0.02 -0.04 0.05 -0.01 -0.04 0.00 -0.08 -0.05 0.23 -0.10 0.03 -0.19 -0.12 0.03 -0.18 -0.05 0.08 -0.05 -0.05 0.07 -0.05 -0.03 0.13 -0.06 0.01 -0.02 -0.11 0.00 0.03 0.03 0.09 -0.04 0.12 -0.00 -0.12 -0.05 -0.03 -0.02 -0.01 -0.04 0.04 0.02 -0.06 -0.01 0.05 -0.04 -0.01 -0.01 -0.19 0.06 0.02 0.04 0.01 -0.00 0.10 0.03 -0.02 -0.03 0.03 -0.05 -0.07 0.01 0.02 -0.03 -0.00 -0.00 0.01 0.08 -0.04 -0.09 0.04 0.05 0.03 -0.02 -0.07 -0.05 0.04 0.00 0.03 0.00 -0.08 0.07 -0.06 0.17 0.09 -0.09 0.25 0.07 -0.03 0.08 0.06 -0.02 0.06 -0.05 0.06 -0.03 0.05 0.07 -0.18 0.04 0.06 -0.16 0.01 -0.03 0.02 -0.01 -0.03 0.03 0.06 -0.00 0.06 0.04 0.02 -0.04 0.17 0.06 -0.06 0.10 0.03 0.07 -0.13 0.05 0.08 0.09 -0.04 -0.13 -0.07 0.05 0.02 0.08 -0.02 -0.14 0.10 -0.13 0.37 0.03 0.14 -0.37 0.03 0.11 -0.32 -0.02 0.00 -0.07 0.09 -0.08 0.05 -0.06 -0.03 0.10 -0.03 -0.03 -0.06 -0.01 0.05 0.06 0.02 0.01 -0.05 -0.02 -0.02 -0.01 -0.01 -0.09 -0.03 -0.04 0.03 0.02 -0.14 0.04 0.18 -0.05 0.02 0.05 0.26 -0.17 -0.24 0.02 0.02 0.06 0.05 0.01 0.03 -0.05 0.06 -0.01 -0.08 0.02 0.08 -0.05 0.01 0.04 -0.01 0.09 0.01 -0.13 0.05 0.14 0.05 -0.04 -0.09 -0.09 0.03 0.09 0.03 -0.03 -0.08 0.03 0.03 -0.06 0.05 0.04 -0.10 0.06 0.01 -0.04 0.03 0.00 -0.03 0.07 -0.01 -0.08 0.06 -0.03 0.06 0.04 -0.03 0.06 0.01 -0.01 -0.02 0.02 -0.05 0.03 0.04 0.03 0.11 0.04 0.01 0.03 0.12 0.03 -0.00 0.04 0.03 0.09 -0.19 0.08 0.22 0.12 -0.07 -0.18 -0.13 0.06 0.14 0.10 -0.06 -0.17 0.05 0.07 -0.14 0.07 -0.06 0.14 0.04 -0.07 0.12 0.02 0.08 -0.25 0.24 -0.26 0.05 -0.09 -0.02 0.19 -0.03 -0.03 0.01 -0.05 0.16 -0.01 -0.18 -0.04 0.04 -0.03 -0.11 -0.04 -0.04 -0.12 -0.04 -0.09 0.11 0.05 0.15 -0.10 -0.15 -0.00 0.02 0.06 0.08 -0.12 -0.17 -0.00 0.02 0.05 -0.02 -0.01 0.03 0.01 0.08 0.04 0.03 -0.02 0.01 0.04 -0.03 0.00 -0.00 0.19 0.04 0.11 -0.08 -0.08 -0.05 0.01 0.12 0.10 -0.08 -0.07 -0.02 -0.02 0.09 -0.01 0.07 0.04 0.06 0.06 0.07 0.11 0.01 0.02 -0.04 -0.00 0.01 -0.01 0.09 -0.02 0.08 -0.02 -0.06 0.01 -0.05 -0.06 0.02 -0.02 0.00 0.03 -0.03 0.01 -0.00 0.04 0.06 0.02 0.01 0.06 -0.00 -0.03 0.03 -0.04 0.01 0.03 0.17 -0.10 -0.13 -0.12 0.05 0.20 0.16 -0.11 -0.15 -0.08 0.00 0.17 0.09 0.10 0.11 0.11 -0.04 -0.11 -0.02 -0.09 -0.11 0.07 -0.13 0.33 -0.22 0.19 -0.02 0.16 -0.10 -0.18 0.04 -0.06 -0.10 0.01 -0.02 0.20 -0.06 0.01 -0.07 -0.02 0.03 0.01 0.00 -0.07 -0.03 -0.01 0.03 0.01 0.03 0.04 -0.07 -0.04 -0.05 -0.00 -0.08 0.05 0.06 -0.08 -0.14 0.01 0.18 0.02 0.05 -0.03 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.04 -0.04 -0.01 0.03 0.02 0.02 0.04 -0.06 0.01 0.05 -0.02 0.00 0.02 0.00 0.01 0.05 -0.06 0.03 0.02 -0.05 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.03 -0.03 0.06 0.01 -0.04 0.06 0.01 0.01 -0.02 -0.07 0.08 -0.07 -0.09 -0.38 0.02 -0.31 -0.03 0.03 0.31 0.22 -0.05 0.28 -0.04 0.31 -0.01 0.03 -0.06 -0.01 0.03 0.04 0.04 0.03 -0.10 0.02 0.06 -0.03 0.02 0.07 -0.09 0.05 -0.07 0.12 0.01 -0.07 0.10 -0.06 0.02 0.08 -0.23 0.15 -0.10 0.01 0.09 -0.20 0.03 0.05 -0.04 0.02 -0.03 0.14 -0.07 0.01 -0.04 -0.01 0.02 0.00 -0.01 -0.04 -0.02 -0.02 0.03 0.01 -0.01 -0.06 -0.00 0.02 0.04 -0.01 -0.09 0.05 0.04 0.17 0.10 -0.01 -0.07 -0.09 -0.13 0.01 0.04 -0.03 -0.02 -0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.02 -0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.01 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 0.01 0.02 0.00 0.03 -0.02 0.01 0.02 -0.03 -0.02 -0.00 0.00 0.01 0.00 -0.02 0.01 -0.02 0.03 -0.00 -0.03 0.04 0.00 0.01 -0.02 0.05 -0.08 0.06 0.20 0.37 0.06 0.44 -0.03 -0.03 -0.19 -0.36 -0.02 -0.18 -0.04 -0.44 -0.01 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 -0.02 -0.02 -0.02 -0.00 0.01 0.05 -0.04 0.03 -0.04 0.06 -0.00 -0.05 0.05 0.07 -0.06 0.04 0.11 -0.06 0.07 0.03 -0.13 0.11 -0.02 0.02 -0.05 -0.11 -0.01 0.06 0.30 0.04 -0.03 0.00 0.05 0.02 0.00 0.07 0.02 0.05 -0.13 -0.05 0.08 -0.08 -0.11 -0.06 0.05 0.09 0.02 -0.03 -0.11 0.03 0.01 0.11 0.01 -0.06 0.01 -0.06 0.09 0.02 -0.07 0.03 0.09 -0.03 0.00 0.04 -0.06 0.12 0.01 -0.01 -0.01 0.00 -0.05 0.03 0.08 0.07 -0.04 -0.10 0.01 -0.01 -0.01 0.03 -0.10 -0.02 -0.03 -0.09 -0.04 -0.09 -0.03 -0.02 0.07 -0.02 -0.01 -0.03 0.07 -0.03 -0.06 0.03 0.03 0.00 0.06 0.04 -0.04 -0.02 -0.01 0.01 -0.04 0.01 0.04 0.06 0.17 0.10 -0.02 0.12 0.03 -0.15 0.02 -0.01 -0.05 -0.06 -0.00 -0.01 -0.01 -0.07 0.04 0.12 0.15 -0.07 -0.21 0.04 -0.02 -0.04 -0.05 -0.14 -0.06 -0.10 0.06 0.05 0.02 0.11 0.06 0.10 -0.10 0.38 -0.32 0.17 -0.04 0.19 -0.15 -0.25 -0.04 -0.02 -0.03 -0.02 0.00 0.05 0.01 -0.00 -0.03 -0.01 0.04 0.01 -0.01 0.01 -0.00 0.01 -0.05 -0.02 0.01 0.00 0.01 0.07 0.08 -0.03 -0.07 0.00 -0.03 -0.11 -0.02 -0.04 -0.00 0.06 -0.00 0.05 0.08 -0.01 0.07 0.02 -0.05 0.04 0.02 -0.05 0.04 0.10 -0.02 0.09 -0.06 0.00 -0.01 -0.02 -0.03 0.00 -0.09 0.07 -0.05 -0.07 0.07 -0.00 -0.03 0.02 -0.02 -0.02 0.00 -0.04 -0.00 -0.02 -0.00 -0.02 0.01 0.02 0.06 -0.03 -0.03 -0.01 0.01 -0.01 -0.01 0.03 -0.02 -0.00 -0.01 0.13 -0.03 0.09 -0.14 -0.20 -0.15 -0.30 0.05 0.05 0.04 0.17 -0.04 0.04 0.04 0.12 0.17 -0.08 0.02 -0.05 -0.02 -0.07 -0.02 -0.11 0.13 -0.13 -0.09 0.12 -0.02 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.01 0.03 0.04 0.02 -0.23 0.50 -0.11 0.16 -0.08 -0.01 0.40 -0.00 0.01 0.03 -0.01 0.01 -0.12 -0.02 0.04 -0.21 -0.04 0.33 0.08 0.01 -0.21 -0.13 0.00 0.03 -0.09 0.00 0.01 0.01 -0.01 -0.03 0.00 0.02 -0.02 -0.02 0.01 0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.02 -0.01 0.01 0.00 0.01 0.00 0.02 0.01 -0.01 0.03 -0.13 0.33 0.04 -0.10 0.28 0.01 0.05 -0.13 0.02 -0.10 0.23 -0.01 0.01 0.00 0.01 0.01 -0.06 0.03 -0.11 0.25 -0.01 0.07 -0.14 -0.04 0.01 -0.03 0.01 0.03 0.00 0.03 0.00 -0.03 -0.02 0.01 0.02 -0.02 0.01 0.01 -0.03 0.01 0.01 0.02 -0.01 0.02 -0.00 0.02 0.00 0.04 0.01 -0.02 0.05 -0.12 0.35 0.00 0.06 -0.25 0.03 -0.11 0.25 -0.01 0.00 0.07 -0.16 0.02 -0.05 0.03 0.01 -0.13 0.06 -0.04 0.04 0.01 0.06 0.01 -0.02 -0.03 -0.01 -0.03 0.02 0.02 -0.03 0.05 0.01 0.03 -0.11 -0.04 -0.02 -0.01 -0.01 -0.02 -0.08 -0.00 -0.03 -0.08 -0.00 0.08 -0.00 0.01 0.03 -0.04 0.01 0.07 0.03 0.05 -0.00 -0.06 -0.04 0.00 -0.06 -0.03 0.12 0.18 0.08 -0.02 0.01 -0.10 0.03 -0.00 -0.01 -0.03 0.10 -0.03 -0.02 0.10 0.02 0.02 -0.01 -0.00 -0.03 -0.02 -0.00 -0.05 -0.02 -0.01 0.00 -0.02 -0.00 0.06 0.10 0.07 -0.05 -0.01 -0.00 -0.01 -0.01 0.00 -0.04 -0.02 -0.00 -0.12 0.01 -0.07 0.11 0.11 0.08 0.20 -0.04 -0.06 0.00 -0.06 0.03 0.00 -0.02 -0.03 -0.06 0.01 -0.18 0.09 -0.01 0.01 -0.06 0.14 -0.02 -0.03 0.16 0.08 -0.03 -0.05 -0.01 -0.05 -0.01 0.00 0.00 0.02 0.02 -0.33 -0.04 -0.45 0.22 -0.14 -0.02 -0.34 0.23 0.22 0.00 0.02 -0.01 -0.05 -0.01 0.00 0.06 0.02 0.00 0.02 -0.01 -0.01 0.02 -0.03 -0.00 -0.00 0.05 0.01 0.04 0.01 -0.06 -0.04 -0.02 0.03 0.04 0.03 -0.00 0.02 -0.00 0.04 0.01 -0.03 0.01 -0.06 -0.05 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.10 -0.08 -0.01 0.03 -0.01 -0.04 -0.02 0.01 0.02 0.02 -0.01 -0.03 -0.04 0.02 0.04 -0.01 -0.00 0.00 0.03 0.01 0.01 0.04 0.01 0.00 0.00 0.01 0.00 -0.07 -0.04 -0.01 0.03 0.01 -0.00 0.01 0.00 0.00 0.03 0.01 0.00 -0.01 0.04 -0.01 0.03 0.03 0.08 0.06 -0.02 0.02 0.01 -0.06 0.02 0.01 -0.03 -0.02 0.05 -0.02 -0.07 -0.01 -0.00 0.01 0.04 -0.02 -0.05 -0.06 0.04 0.08 0.03 0.02 0.01 0.04 0.00 -0.01 -0.00 -0.02 -0.00 -0.25 -0.01 -0.48 0.49 -0.08 0.09 -0.32 0.23 0.43 -0.06 0.06 -0.01 -0.05 0.02 0.08 0.05 0.02 0.00 0.00 -0.02 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.01 0.07 0.05 0.15 -0.05 -0.14 -0.05 -0.05 0.08 -0.10 -0.01 0.05 -0.09 -0.10 0.06 -0.05 -0.03 -0.05 -0.06 0.09 -0.09 -0.03 0.15 -0.09 0.07 -0.05 0.04 -0.08 0.07 -0.07 0.02 0.17 -0.11 0.05 0.03 -0.03 0.12 0.11 -0.05 0.13 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.05 0.05 -0.10 0.01 0.01 0.01 -0.00 0.01 0.00 0.01 -0.02 0.00 -0.14 0.08 -0.11 -0.01 0.18 -0.09 0.08 0.04 -0.21 -0.12 0.04 -0.03 -0.12 0.07 -0.09 0.08 -0.07 0.03 0.15 -0.11 0.04 -0.04 0.05 0.19 0.11 -0.00 0.18 0.00 0.02 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.00 -0.18 0.02 -0.08 -0.36 -0.04 -0.18 -0.04 0.29 -0.31 -0.01 -0.00 0.00 -0.08 -0.10 -0.01 0.06 -0.34 -0.09 -0.04 0.22 0.12 -0.04 0.30 0.08 -0.13 0.38 0.14 0.01 -0.02 0.02 0.00 -0.01 -0.00 -0.03 -0.01 -0.03 -0.00 0.01 -0.01 -0.01 0.01 -0.00 0.02 0.04 0.00 0.00 -0.02 -0.00 0.02 -0.03 0.01 0.03 0.07 0.00 0.00 -0.01 -0.01 0.03 -0.01 0.01 0.01 0.01 0.01 0.03 0.01 0.02 0.09 -0.16 -0.11 0.15 -0.10 -0.07 0.07 0.03 0.03 0.06 -0.28 -0.14 0.02 0.05 -0.01 0.04 -0.15 -0.04 -0.00 -0.19 -0.11 -0.02 0.19 0.09 -0.05 -0.01 -0.03 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.02 0.04 -0.01 0.02 -0.00 0.03 0.01 0.03 0.02 0.03 0.12 -0.17 -0.10 0.12 -0.25 -0.05 0.03 -0.13 -0.10 -0.07 -0.03 -0.03 -0.09 -0.03 -0.04 -0.04 0.05 -0.06 -0.08 0.05 -0.04 0.13 -0.00 -0.02 -0.09 -0.04 -0.01 -0.04 0.02 0.02 -0.04 0.05 0.00 0.01 -0.07 -0.02 0.11 -0.04 -0.06 -0.03 -0.02 -0.01 -0.03 0.01 -0.00 -0.03 0.01 -0.02 -0.04 0.04 -0.01 -0.02 0.02 -0.06 -0.07 0.03 0.12 -0.03 0.02 0.14 0.07 -0.01 -0.04 -0.08 0.03 0.16 -0.06 0.02 0.18 0.08 -0.06 -0.06 0.10 -0.06 -0.03 0.05 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.03 -0.01 -0.01 0.08 -0.02 -0.05 -0.00 -0.01 -0.00 0.04 -0.01 -0.01 -0.03 -0.01 0.00 -0.04 0.02 -0.04 -0.04 0.02 -0.04 -0.04 0.02 -0.05 -0.01 0.05 -0.02 -0.04 0.04 0.02 -0.10 0.04 0.23 -0.08 0.03 0.18 0.19 -0.11 -0.22 0.22 -0.11 -0.19 -0.00 -0.03 -0.01 -0.01 -0.01 -0.00 0.05 0.02 -0.00 -0.26 -0.07 -0.34 0.27 -0.04 0.02 -0.25 0.24 0.24 0.01 0.02 0.00 0.04 0.13 0.03 -0.01 -0.08 -0.03 -0.09 0.03 0.05 -0.08 0.10 -0.01 0.01 -0.12 -0.02 0.01 0.16 -0.02 -0.16 -0.20 -0.02 0.04 0.01 0.02 0.05 -0.03 -0.02 0.01 -0.02 0.00 -0.11 -0.14 -0.00 0.02 0.02 -0.02 0.03 0.06 -0.03 -0.05 -0.02 0.03 0.02 0.00 -0.02 -0.05 -0.04 -0.05 -0.05 -0.07 -0.00 -0.08 -0.06 -0.01 0.07 0.02 0.00 0.05 -0.01 0.00 0.02 -0.00 -0.00 0.06 -0.06 -0.02 -0.08 -0.03 0.03 0.03 -0.03 -0.02 0.05 -0.04 -0.01 -0.05 -0.01 -0.00 0.23 0.14 0.08 0.09 0.15 0.12 0.22 -0.06 -0.20 -0.00 -0.02 0.01 0.01 -0.02 -0.01 0.08 -0.00 0.02 -0.08 -0.02 -0.07 -0.06 -0.10 0.05 -0.11 -0.06 0.02 0.04 -0.04 0.00 0.04 -0.04 -0.03 0.06 -0.01 -0.01 0.38 0.24 0.24 0.17 0.23 0.08 0.29 -0.12 0.03 -0.06 0.03 -0.09 0.08 0.07 -0.01 -0.06 -0.05 -0.01 -0.11 0.02 0.06 -0.09 0.10 -0.03 0.03 -0.14 -0.03 -0.04 -0.10 0.05 0.06 0.21 0.11 0.05 0.06 0.05 -0.04 0.03 0.15 0.01 -0.02 0.03 -0.06 0.06 0.02 -0.01 0.01 0.01 0.02 -0.04 -0.05 -0.10 -0.14 -0.01 0.10 -0.06 -0.12 0.12 -0.01 -0.10 0.02 0.05 0.04 -0.02 0.07 0.11 0.08 0.03 0.01 0.08 0.01 0.01 0.06 0.01 -0.00 0.07 -0.02 -0.00 -0.07 -0.15 -0.02 0.07 -0.01 -0.01 0.09 -0.03 -0.01 -0.04 -0.01 -0.00 -0.13 -0.11 -0.04 -0.06 -0.09 0.10 -0.13 0.04 0.30 0.09 -0.10 0.02 0.02 -0.02 0.01 0.15 -0.09 -0.24 0.17 -0.04 -0.16 -0.03 0.09 0.09 -0.13 0.12 0.25 0.07 0.01 0.00 0.08 -0.02 -0.03 0.09 -0.01 -0.02 -0.15 -0.15 -0.00 -0.25 -0.15 -0.07 -0.08 -0.01 -0.15 0.12 -0.12 0.23 -0.06 0.08 0.09 0.02 -0.01 -0.01 -0.09 0.01 0.05 -0.07 0.07 -0.04 0.03 -0.10 -0.02 -0.05 -0.06 -0.04 0.20 0.06 -0.07 -0.01 0.17 -0.19 0.01 -0.03 -0.10 -0.03 0.02 0.03 0.13 -0.06 -0.03 0.05 -0.02 -0.05 -0.06 0.01 -0.01 -0.14 -0.07 -0.17 -0.08 0.07 0.11 -0.10 0.09 0.08 0.03 0.05 -0.02 0.05 0.03 -0.12 0.02 0.03 0.01 0.08 0.03 0.02 0.08 0.01 0.00 0.01 -0.01 -0.01 -0.21 -0.03 -0.21 0.08 -0.01 -0.01 0.04 -0.03 -0.01 -0.02 -0.01 -0.00 -0.05 -0.08 -0.00 -0.03 -0.11 -0.24 -0.11 0.01 -0.00 -0.15 0.12 0.06 -0.03 0.02 0.04 -0.20 0.11 0.20 -0.13 0.12 0.20 0.06 0.02 -0.05 0.13 -0.04 -0.26 0.09 0.05 0.04 0.11 -0.04 -0.03 0.02 -0.06 -0.03 -0.07 -0.08 -0.07 0.03 -0.08 0.01 -0.09 -0.06 0.06 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.02 0.04 -0.14 -0.05 -0.19 -0.09 0.10 0.16 0.10 -0.04 -0.04 0.22 -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 -0.01 -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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.07 0.20 -0.02 0.08 -0.24 -0.01 0.07 -0.21 0.03 -0.10 0.31 -0.00 0.01 -0.01 -0.02 0.09 -0.25 0.02 -0.05 0.14 0.00 -0.00 0.02 -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 0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.16 -0.46 -0.03 0.16 -0.45 0.01 -0.02 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.07 -0.03 -0.14 -0.10 0.10 0.01 0.07 -0.00 -0.01 -0.04 -0.01 0.02 -0.02 0.03 -0.01 0.01 -0.03 0.01 0.03 -0.04 0.03 0.03 0.06 -0.08 0.15 -0.13 0.19 -0.08 0.09 -0.17 -0.02 0.09 -0.22 0.01 -0.01 0.08 0.06 -0.01 -0.10 0.02 0.00 0.01 -0.02 -0.05 0.16 -0.05 0.01 0.11 -0.03 0.04 0.11 0.03 -0.03 0.02 0.09 -0.05 -0.04 -0.03 0.01 0.01 0.02 0.02 0.01 0.03 0.01 -0.01 -0.03 -0.03 0.01 -0.10 -0.07 0.29 0.02 -0.02 -0.03 -0.03 -0.03 0.01 0.00 0.00 0.00 -0.05 -0.03 -0.02 -0.10 -0.06 -0.20 -0.22 0.15 -0.12 -0.12 0.00 -0.17 -0.04 0.10 -0.34 -0.11 0.05 0.25 -0.13 0.08 0.19 0.02 -0.01 0.01 0.15 -0.09 -0.12 0.03 0.05 0.02 0.05 -0.04 -0.06 -0.04 -0.07 0.00 -0.10 -0.06 -0.08 -0.04 -0.08 -0.02 -0.07 0.07 -0.01 0.00 -0.01 0.01 0.19 0.27 0.08 0.14 -0.17 -0.07 0.17 -0.01 -0.12 0.13 -0.12 0.11 -0.09 0.12 0.01 -0.01 -0.03 0.00 0.04 0.05 0.01 0.04 0.08 0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.04 -0.06 -0.03 0.01 0.00 0.01 0.00 0.02 -0.01 0.02 0.01 0.01 0.00 0.01 -0.00 0.02 0.06 -0.08 -0.20 -0.05 0.08 -0.25 -0.02 -0.01 -0.01 -0.15 -0.07 -0.09 -0.14 -0.07 -0.32 -0.07 -0.08 -0.14 -0.09 0.08 -0.02 0.00 0.01 -0.04 -0.03 -0.01 -0.01 -0.02 -0.01 -0.03 0.01 0.05 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.02 0.01 0.01 -0.01 0.00 -0.00 -0.24 -0.25 0.15 -0.35 -0.02 -0.14 -0.06 0.03 0.26 -0.05 -0.04 -0.02 -0.03 -0.04 -0.01 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 -0.01 0.02 -0.02 -0.02 0.03 0.03 0.01 -0.02 -0.05 -0.01 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.07 0.24 -0.04 0.06 -0.16 -0.02 -0.02 0.07 0.01 -0.06 0.11 -0.02 -0.01 0.00 -0.02 -0.07 0.17 -0.04 0.07 -0.23 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 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.08 0.16 -0.53 -0.01 -0.11 0.27 -0.06 0.21 -0.58 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.04 0.03 0.01 0.03 0.06 -0.01 0.24 0.06 0.00 -0.12 -0.05 0.08 -0.06 0.04 -0.12 0.10 0.01 0.05 -0.00 -0.01 -0.01 0.02 -0.00 -0.02 -0.06 -0.03 0.05 0.04 -0.05 0.00 0.02 -0.03 0.05 -0.00 -0.02 -0.04 -0.01 0.02 0.03 -0.02 0.02 0.02 0.06 -0.04 -0.02 0.02 0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 -0.20 0.08 0.04 -0.03 0.14 0.05 0.09 0.02 -0.00 -0.25 -0.04 0.00 0.25 -0.02 -0.06 0.03 -0.15 -0.06 -0.23 -0.17 -0.03 0.07 0.02 -0.00 -0.00 -0.01 0.00 0.04 0.01 -0.00 0.09 -0.07 0.00 0.07 0.04 0.01 0.04 -0.04 0.13 0.05 -0.01 -0.05 0.03 -0.01 -0.07 0.02 -0.01 0.00 -0.00 -0.01 -0.02 0.02 0.27 0.11 0.16 -0.29 -0.12 -0.32 -0.39 -0.09 -0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.07 -0.05 0.03 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 0.07 -0.01 -0.04 -0.01 -0.00 -0.02 0.02 0.00 -0.01 -0.04 0.04 -0.08 -0.03 0.06 -0.08 0.04 0.03 0.00 -0.14 0.07 0.16 -0.13 0.08 0.24 0.00 -0.00 -0.00 0.04 -0.04 -0.12 0.06 -0.06 -0.06 -0.08 0.01 0.05 -0.01 -0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 0.03 -0.00 -0.05 -0.04 -0.10 -0.12 0.08 -0.08 -0.13 0.04 -0.04 -0.05 0.07 -0.15 0.29 -0.16 -0.44 0.32 -0.21 -0.45 -0.03 -0.00 -0.03 0.11 -0.05 -0.11 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 0.02 0.02 0.07 0.00 0.02 0.04 -0.00 0.02 -0.05 -0.01 -0.01 -0.01 -0.02 0.02 0.02 -0.01 0.02 -0.01 0.04 -0.05 -0.00 -0.01 0.02 0.02 -0.04 0.05 0.10 0.04 -0.01 0.03 0.05 0.03 0.11 0.05 -0.04 0.06 0.07 -0.02 0.02 0.00 0.15 0.29 0.07 -0.07 -0.12 -0.05 0.11 -0.14 -0.01 0.05 0.06 0.02 -0.20 -0.03 -0.07 0.02 -0.16 0.10 -0.13 -0.02 -0.15 -0.01 -0.02 0.02 -0.03 0.00 -0.01 -0.00 0.02 -0.01 0.01 -0.01 0.03 -0.03 -0.01 0.05 -0.03 -0.29 -0.14 0.00 -0.00 -0.04 -0.02 -0.02 0.01 0.01 -0.01 0.03 0.11 0.16 0.01 -0.04 -0.01 0.05 -0.09 0.08 0.10 -0.04 -0.09 0.03 -0.05 0.03 -0.10 -0.33 0.01 0.01 -0.03 -0.11 0.26 -0.15 0.08 -0.19 0.05 0.16 0.13 0.00 0.05 -0.06 0.01 0.01 -0.12 -0.04 -0.03 -0.04 0.14 0.19 0.03 0.11 0.15 0.01 0.11 0.09 0.01 0.02 -0.02 -0.00 0.01 0.00 -0.02 0.01 -0.02 0.06 -0.21 0.06 -0.18 0.29 0.04 -0.05 -0.07 -0.12 0.27 0.01 0.03 0.01 0.00 0.02 0.02 0.00 0.02 -0.00 -0.02 0.03 0.02 -0.01 0.01 -0.01 0.02 0.04 0.01 -0.02 -0.03 -0.01 0.03 -0.04 0.00 -0.01 0.00 -0.00 -0.05 -0.01 -0.02 0.01 -0.04 0.02 -0.03 -0.00 -0.04 -0.00 -0.00 0.01 0.01 -0.04 0.13 0.00 -0.05 0.14 -0.02 0.05 -0.17 -0.02 0.07 -0.20 -0.02 -0.02 -0.02 0.01 -0.08 0.22 -0.02 0.03 -0.12 -0.01 0.06 -0.17 0.02 0.04 -0.00 -0.03 -0.02 0.01 -0.06 0.04 0.04 -0.03 -0.03 0.01 -0.02 0.02 -0.06 -0.08 -0.00 -0.01 0.00 -0.03 0.06 -0.04 0.02 -0.06 0.01 0.05 0.04 0.01 -0.08 0.26 0.04 -0.21 0.58 -0.01 -0.01 -0.01 0.03 0.05 0.00 0.03 0.04 0.00 0.02 0.03 0.00 0.11 -0.05 0.00 0.14 -0.05 0.00 0.03 -0.01 -0.01 -0.01 -0.03 0.04 -0.04 -0.00 -0.03 0.04 0.03 -0.01 0.02 0.04 0.04 0.00 0.12 0.10 -0.06 -0.07 -0.13 -0.12 0.13 0.08 -0.04 0.08 -0.07 -0.11 -0.15 0.01 -0.05 -0.04 -0.00 0.08 -0.08 -0.04 -0.14 -0.10 -0.04 -0.12 -0.01 -0.01 0.03 -0.09 0.02 -0.04 -0.02 -0.12 -0.03 0.01 0.06 -0.01 0.03 0.00 -0.04 0.04 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.36 0.09 -0.03 -0.03 -0.03 -0.02 -0.04 0.00 0.03 0.00 0.02 0.04 0.07 0.00 -0.15 -0.11 0.03 -0.33 0.21 0.17 -0.15 -0.16 0.03 -0.09 0.10 -0.32 -0.21 0.02 0.06 -0.02 -0.05 0.12 -0.03 0.02 -0.17 -0.06 0.13 0.20 -0.04 0.02 0.01 -0.02 -0.04 -0.05 -0.02 -0.05 0.02 0.06 0.08 0.01 0.03 0.05 0.00 0.05 0.05 -0.01 0.13 -0.07 0.04 -0.15 0.11 -0.02 -0.04 -0.03 -0.01 0.05 0.04 -0.05 0.01 -0.01 0.08 -0.07 -0.04 -0.04 0.02 -0.02 0.06 -0.08 0.03 0.04 -0.13 0.00 0.09 -0.10 0.09 0.02 -0.04 0.08 -0.07 -0.16 -0.13 -0.00 -0.05 0.08 0.05 0.06 0.02 -0.06 -0.02 -0.07 0.02 -0.01 0.04 0.06 0.02 0.01 -0.06 0.06 -0.05 -0.07 -0.06 0.00 0.07 0.04 -0.02 -0.00 0.05 -0.02 -0.02 0.01 0.01 0.00 0.05 -0.00 -0.00 0.54 -0.15 -0.24 0.03 0.05 0.02 0.05 0.05 0.01 -0.05 -0.01 0.00 -0.03 -0.03 -0.00 -0.10 -0.03 0.05 -0.20 0.15 -0.01 -0.17 -0.07 0.01 -0.07 0.09 -0.26 0.01 0.05 0.13 -0.05 0.02 -0.07 0.11 -0.10 -0.13 -0.16 0.03 0.18 0.05 -0.04 -0.01 0.01 0.07 0.03 0.07 0.09 0.02 -0.05 -0.05 -0.01 -0.08 -0.07 -0.02 -0.01 0.05 -0.04 0.07 -0.05 -0.00 0.07 -0.07 -0.02 0.01 0.02 0.01 -0.04 -0.03 0.04 -0.00 0.01 -0.07 0.06 0.04 0.04 -0.07 -0.02 0.01 -0.17 -0.16 0.03 0.04 0.07 -0.02 -0.08 0.06 -0.02 -0.05 0.07 -0.06 0.03 0.09 0.04 -0.00 0.09 0.11 0.03 0.04 -0.14 0.05 0.14 0.04 0.07 0.07 0.15 0.03 0.08 -0.13 0.21 -0.05 -0.05 -0.09 0.06 0.11 -0.02 -0.01 -0.00 -0.04 -0.00 0.01 -0.01 -0.01 0.00 -0.03 0.01 0.01 -0.16 -0.11 -0.05 -0.03 -0.02 -0.00 -0.03 -0.01 -0.00 0.05 0.01 -0.00 -0.06 -0.09 0.01 -0.06 0.05 0.07 -0.08 0.09 -0.16 -0.15 -0.03 0.00 -0.08 0.08 -0.20 0.07 0.09 0.25 -0.04 0.11 -0.09 0.31 -0.17 -0.12 -0.33 0.03 0.31 -0.03 0.00 -0.00 -0.02 -0.03 -0.01 -0.04 -0.02 -0.02 -0.04 -0.07 0.01 -0.08 -0.10 -0.00 -0.04 -0.08 -0.03 -0.01 0.00 0.05 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 0.00 -0.00 -0.03 0.03 0.01 0.01 0.22 -0.10 0.21 -0.01 0.06 -0.08 0.02 -0.01 -0.00 0.06 -0.06 -0.05 0.06 -0.05 0.01 -0.02 0.01 -0.02 -0.00 0.18 -0.03 0.15 0.10 0.02 0.01 0.01 0.00 -0.03 0.17 -0.03 -0.06 -0.07 -0.06 -0.15 -0.09 -0.15 -0.16 -0.07 -0.02 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.06 0.01 0.04 -0.02 0.01 0.01 0.00 0.01 0.00 0.02 0.01 0.00 -0.04 -0.05 -0.01 0.08 0.00 0.00 0.14 -0.11 -0.02 0.07 0.10 -0.03 0.09 -0.06 0.15 0.10 0.17 0.10 -0.26 -0.04 -0.16 -0.10 -0.22 -0.14 -0.15 0.04 0.07 -0.02 -0.02 -0.00 -0.03 0.02 0.01 0.01 0.04 0.01 -0.22 -0.20 -0.08 -0.23 -0.20 -0.06 -0.00 0.33 -0.15 0.02 -0.00 -0.01 -0.06 0.02 -0.00 -0.06 -0.11 -0.03 -0.14 -0.15 0.11 -0.02 -0.04 -0.26 0.29 0.13 0.12 0.00 -0.00 -0.02 -0.01 0.01 0.03 -0.02 0.01 0.02 -0.02 0.03 0.05 -0.01 0.00 0.01 -0.05 -0.03 0.02 0.04 -0.03 -0.06 -0.03 0.01 0.03 -0.01 0.00 0.01 0.04 -0.02 -0.05 -0.04 0.02 0.05 -0.05 0.03 0.09 0.06 -0.03 -0.08 0.10 -0.02 -0.02 -0.09 -0.05 -0.01 -0.13 0.04 0.03 0.14 -0.03 -0.02 0.10 -0.05 -0.06 -0.19 0.11 0.05 0.03 0.13 0.04 0.16 0.07 0.01 0.01 0.00 -0.00 -0.02 0.01 0.05 -0.03 0.03 0.04 -0.01 -0.05 0.03 -0.02 0.01 -0.04 0.04 -0.03 -0.06 -0.03 0.02 0.06 -0.12 0.07 0.18 0.14 -0.07 -0.19 -0.14 -0.19 -0.05 -0.27 0.19 0.09 0.14 0.39 0.13 0.00 0.00 -0.01 0.03 0.01 0.01 -0.01 -0.01 0.02 -0.06 0.03 0.03 -0.07 0.04 0.02 -0.02 -0.05 -0.01 -0.02 -0.02 0.00 -0.00 -0.02 -0.03 0.05 0.01 0.02 -0.07 0.05 -0.03 0.13 0.06 -0.09 0.02 -0.04 0.03 0.09 -0.09 -0.14 0.04 -0.03 -0.02 0.05 -0.02 -0.06 -0.14 -0.02 0.12 -0.01 -0.06 -0.03 0.02 -0.06 -0.03 -0.13 -0.06 0.10 0.12 -0.04 -0.07 0.12 -0.04 -0.14 -0.04 0.07 0.19 0.03 -0.00 -0.01 0.01 -0.01 -0.00 -0.02 0.03 0.01 0.04 -0.02 -0.01 -0.00 0.03 0.07 -0.03 0.05 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.02 0.05 0.00 0.08 -0.06 -0.20 0.09 -0.10 -0.07 0.07 0.16 -0.08 0.07 -0.04 0.16 -0.16 -0.06 0.03 0.22 -0.08 -0.11 0.25 -0.02 -0.40 -0.15 0.14 0.37 -0.01 -0.04 -0.01 -0.05 0.06 0.02 0.03 0.12 0.03 0.09 0.10 0.04 0.05 0.08 0.02 0.03 -0.08 0.01 -0.00 0.01 0.02 -0.02 0.06 0.02 -0.03 0.26 0.09 0.03 0.01 0.19 0.06 0.13 -0.13 -0.12 0.12 0.03 -0.01 0.00 -0.00 0.03 0.07 -0.03 0.01 0.01 0.02 0.02 -0.02 -0.02 0.03 -0.01 -0.02 -0.08 -0.09 -0.02 -0.04 0.00 -0.02 -0.00 0.01 -0.00 0.03 0.06 0.02 -0.04 -0.05 -0.00 0.03 0.02 0.01 -0.00 -0.02 -0.00 0.04 -0.01 0.04 0.01 -0.03 -0.00 -0.24 -0.15 -0.03 -0.09 -0.29 -0.10 0.10 0.15 0.04 0.01 -0.05 -0.02 -0.03 -0.27 -0.10 0.31 -0.17 -0.08 0.07 -0.14 -0.05 0.00 0.02 -0.00 0.02 -0.03 -0.02 0.01 -0.02 0.02 0.02 0.03 -0.02 0.04 -0.02 0.03 -0.04 -0.05 -0.00 0.03 0.02 -0.02 -0.01 0.04 -0.05 0.03 -0.01 0.04 -0.25 -0.17 -0.04 -0.22 -0.07 0.01 0.28 -0.25 -0.09 0.00 0.02 -0.01 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.02 -0.03 -0.10 0.11 -0.07 0.13 -0.03 -0.07 -0.04 -0.05 0.07 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 0.01 0.02 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.08 -0.26 -0.00 -0.01 0.01 0.02 -0.12 0.31 0.02 -0.08 0.24 0.02 0.03 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.07 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.02 0.06 -0.20 -0.05 0.19 -0.54 -0.03 0.17 -0.52 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.09 -0.05 0.04 0.02 -0.01 0.02 0.01 0.01 -0.01 0.03 0.00 0.02 -0.01 -0.01 0.02 0.00 -0.02 0.00 -0.02 0.15 -0.15 0.08 -0.01 -0.02 0.01 -0.03 0.03 0.02 -0.12 0.06 0.05 0.18 -0.01 0.02 0.18 -0.07 0.18 -0.02 -0.12 0.08 -0.01 -0.11 -0.06 0.13 0.26 0.05 -0.10 -0.26 -0.02 0.03 0.10 -0.07 -0.23 0.12 -0.14 0.01 0.00 0.02 -0.04 -0.02 0.00 -0.02 -0.03 -0.03 0.03 0.02 -0.01 0.04 0.04 0.02 -0.01 -0.03 -0.01 0.06 -0.02 -0.01 0.01 -0.02 -0.00 0.00 -0.03 0.01 -0.08 0.01 -0.18 -0.12 0.09 -0.01 -0.07 -0.06 0.06 -0.13 0.07 -0.07 0.03 0.26 -0.07 0.13 -0.31 0.02 0.16 -0.24 0.01 -0.15 0.22 -0.13 -0.04 -0.02 0.00 -0.05 -0.00 0.04 0.07 -0.01 0.02 0.03 -0.00 0.03 0.02 0.01 0.02 0.01 -0.08 0.02 0.01 -0.04 0.00 -0.01 0.03 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.17 -0.15 -0.05 -0.05 -0.07 -0.01 0.01 -0.05 -0.05 -0.01 -0.03 0.04 0.22 0.49 0.09 -0.04 0.04 -0.05 0.01 0.06 -0.05 -0.28 -0.38 -0.09 0.00 -0.05 0.01 0.01 0.11 -0.02 0.02 -0.03 0.04 0.05 -0.04 0.03 0.03 0.04 0.05 -0.07 0.02 0.02 -0.03 -0.01 -0.05 0.07 0.01 -0.02 0.15 0.19 0.06 -0.03 -0.05 -0.01 0.11 -0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.05 0.18 0.08 0.21 -0.11 -0.18 -0.02 0.12 0.01 0.02 -0.05 0.14 0.06 -0.05 0.06 -0.10 0.15 -0.01 -0.01 0.03 0.05 -0.02 -0.10 0.03 -0.07 0.01 0.03 -0.07 -0.02 0.08 0.14 0.01 0.04 -0.03 -0.03 -0.02 -0.03 -0.03 -0.01 -0.01 0.04 -0.02 0.12 -0.00 -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 0.00 0.02 -0.00 0.01 0.04 0.03 -0.03 0.01 -0.01 0.01 -0.04 -0.02 -0.01 -0.28 -0.02 0.31 -0.01 -0.04 -0.02 -0.03 0.01 -0.03 -0.01 0.03 0.01 0.03 0.02 -0.01 -0.05 -0.03 0.00 0.02 0.04 -0.02 -0.01 -0.02 -0.02 0.01 -0.01 0.04 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.06 0.44 -0.18 0.28 -0.17 -0.00 -0.19 0.26 0.20 -0.15 -0.10 0.49 -0.02 -0.04 -0.00 0.01 0.03 -0.09 0.00 0.02 -0.08 0.01 -0.03 0.02 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.03 -0.01 0.01 0.00 -0.00 -0.08 -0.10 -0.02 0.06 -0.05 -0.02 -0.07 0.04 -0.20 -0.11 -0.09 0.16 0.13 -0.03 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.08 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 0.09 0.28 0.09 -0.22 0.30 0.11 -0.05 0.10 0.07 0.15 0.02 -0.02 -0.02 -0.03 -0.01 -0.09 -0.22 -0.08 0.31 -0.18 -0.08 -0.02 0.15 0.05 0.00 0.00 -0.00 -0.01 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.03 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.24 0.27 0.09 -0.12 -0.17 -0.09 0.38 -0.04 -0.03 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 -0.01 0.03 -0.03 0.05 -0.02 0.05 -0.02 -0.04 -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 -0.00 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 -0.01 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 -0.08 0.23 -0.00 0.04 -0.12 0.03 -0.10 0.30 -0.03 0.10 -0.30 -0.00 0.00 -0.00 -0.01 0.06 -0.15 0.00 -0.04 0.13 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.18 -0.54 -0.02 0.12 -0.33 0.03 -0.15 0.44 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.08 0.02 -0.07 0.26 0.09 -0.12 0.08 -0.24 -0.16 -0.09 0.20 0.30 0.10 0.07 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.03 -0.25 -0.08 0.16 -0.31 -0.12 -0.03 -0.05 -0.01 -0.04 0.03 0.00 0.01 0.01 0.00 -0.02 -0.12 -0.04 -0.05 -0.09 -0.02 -0.03 0.16 0.06 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.00 0.01 0.01 0.01 0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.01 0.02 0.00 -0.00 0.10 -0.45 -0.21 0.03 -0.18 -0.08 -0.12 -0.24 -0.06 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.02 0.00 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.02 -0.01 0.04 -0.00 0.01 -0.01 0.01 0.01 -0.04 -0.08 -0.03 0.01 -0.01 -0.03 0.01 -0.03 -0.12 0.09 0.20 0.09 -0.08 -0.11 -0.00 0.01 -0.00 0.07 0.03 -0.06 -0.00 -0.07 0.04 -0.03 0.03 0.05 0.08 -0.04 -0.10 0.00 0.00 0.00 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 -0.01 -0.01 0.00 0.02 0.05 -0.08 0.08 -0.07 -0.05 -0.05 0.18 -0.05 0.01 -0.01 0.11 0.15 -0.01 -0.14 -0.35 0.14 0.61 -0.20 0.08 0.31 -0.12 0.13 0.24 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.02 -0.00 0.03 -0.01 0.01 -0.03 -0.07 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 -0.02 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 0.02 -0.01 -0.03 -0.09 0.05 0.12 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.04 -0.01 -0.06 0.06 -0.03 -0.08 0.02 -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 -0.00 0.00 0.00 0.00 -0.00 -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 -0.27 0.12 0.37 -0.11 0.07 0.15 -0.36 0.19 0.49 -0.31 0.15 0.41 -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 0.01 -0.00 -0.01 0.02 0.02 -0.03 0.01 -0.02 -0.03 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.13 -0.04 0.12 0.08 -0.10 0.04 0.01 -0.01 0.00 0.01 0.03 0.07 -0.00 0.05 0.03 0.11 -0.07 -0.03 -0.11 -0.06 0.10 0.01 0.02 -0.09 0.08 -0.03 -0.06 -0.06 -0.18 -0.00 -0.05 0.18 -0.11 0.02 0.02 0.05 -0.05 0.05 -0.12 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 0.08 -0.00 -0.03 -0.19 -0.05 -0.22 0.15 0.03 -0.04 -0.26 0.12 -0.09 0.09 -0.25 -0.09 -0.22 -0.22 -0.28 0.30 0.12 -0.02 0.09 0.05 -0.28 -0.07 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.02 -0.05 -0.07 -0.02 -0.04 0.06 0.29 -0.07 0.02 -0.00 0.01 0.04 -0.02 -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 0.08 -0.03 0.07 -0.02 0.09 0.03 -0.01 0.01 -0.01 -0.01 -0.05 -0.11 -0.02 -0.04 -0.10 -0.10 0.05 0.07 0.00 -0.10 -0.00 -0.04 -0.07 0.01 -0.11 0.06 0.08 0.01 -0.11 0.05 -0.08 -0.03 -0.03 0.15 0.07 0.07 -0.13 0.12 -0.11 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.08 -0.00 0.03 0.24 -0.03 0.27 -0.19 -0.04 0.07 0.43 -0.25 0.10 -0.10 0.35 -0.18 -0.08 -0.02 0.11 -0.08 -0.02 0.17 -0.03 0.11 -0.16 -0.02 -0.21 -0.01 0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.03 -0.02 -0.01 0.03 -0.02 0.06 0.19 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -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 0.02 0.01 -0.02 0.06 0.01 -0.03 0.09 0.00 0.00 0.00 -0.01 0.03 -0.09 -0.01 0.04 -0.11 -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 -0.01 0.04 -0.11 0.05 -0.21 0.60 0.06 -0.24 0.69 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 0.03 0.01 0.03 -0.17 -0.06 -0.05 0.06 -0.07 -0.06 -0.00 0.08 0.10 0.06 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 0.01 0.01 -0.01 0.02 0.02 -0.00 -0.03 -0.02 0.02 0.03 -0.02 0.02 0.01 -0.03 0.02 0.03 0.04 -0.02 -0.05 -0.03 0.00 0.01 0.01 -0.01 0.00 -0.25 -0.08 -0.01 -0.29 -0.05 0.01 0.03 -0.20 -0.07 -0.05 0.06 0.02 0.01 -0.00 -0.01 0.30 0.19 0.04 0.14 0.08 0.01 0.01 -0.05 -0.02 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.02 -0.00 -0.00 -0.04 0.02 -0.00 0.00 -0.03 0.14 -0.06 -0.18 -0.20 0.12 0.27 0.11 -0.06 -0.18 -0.04 0.03 0.09 -0.22 0.19 0.06 0.13 0.38 0.13 0.04 -0.20 -0.05 -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 -0.01 -0.00 -0.00 0.02 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.03 0.04 -0.02 -0.06 -0.05 0.03 0.08 -0.02 0.01 0.02 -0.05 0.02 0.07 0.08 -0.05 -0.11 -0.03 0.02 0.04 0.01 -0.00 -0.01 0.03 0.01 -0.00 0.04 0.01 0.00 -0.00 0.03 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.04 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.02 0.03 -0.01 0.00 0.04 0.00 -0.02 0.02 -0.02 0.03 0.25 -0.12 -0.35 -0.38 0.22 0.55 0.25 -0.13 -0.34 -0.10 0.06 0.14 0.03 -0.02 -0.02 -0.02 -0.05 -0.02 -0.00 0.02 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 0.01 0.03 -0.03 0.04 -0.05 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 -0.01 0.11 -0.07 0.15 -0.04 0.05 -0.08 -0.01 -0.03 -0.06 -0.06 0.00 -0.15 0.16 -0.15 0.28 0.02 -0.01 0.09 0.03 0.06 -0.03 -0.10 0.02 0.15 -0.04 0.02 -0.04 0.02 0.14 -0.01 -0.14 -0.06 -0.09 0.06 -0.06 0.05 0.00 0.00 -0.01 0.01 -0.00 0.03 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.04 -0.00 -0.10 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.04 0.01 -0.00 0.17 -0.07 0.18 -0.14 0.06 0.24 0.35 -0.36 0.06 -0.05 0.30 -0.01 0.01 -0.02 -0.05 0.13 -0.19 -0.23 0.08 -0.08 0.06 -0.00 0.10 -0.01 0.04 -0.14 -0.00 -0.00 -0.03 0.00 0.00 0.01 -0.01 -0.04 0.00 -0.02 -0.03 0.01 -0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.01 -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 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -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 0.04 -0.01 0.05 -0.15 0.01 -0.02 0.06 0.00 -0.01 0.02 0.00 -0.00 -0.01 -0.00 0.01 -0.03 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.01 0.00 -0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.09 -0.30 0.91 0.01 -0.06 0.18 -0.01 0.03 -0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.03 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 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.02 -0.02 0.02 -0.02 0.13 -0.07 -0.13 0.04 0.05 0.14 -0.05 0.01 0.11 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.13 0.06 0.10 -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 -0.01 0.01 -0.00 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.04 -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 -0.38 -0.17 -0.20 0.10 -0.15 -0.45 -0.24 0.40 -0.06 0.08 -0.44 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 -0.00 0.03 -0.11 -0.01 -0.00 -0.03 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 0.02 0.00 -0.00 0.00 0.02 -0.02 -0.01 -0.01 0.02 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.03 -0.01 0.01 0.02 0.01 -0.00 -0.01 0.07 -0.03 -0.10 0.04 -0.01 -0.06 -0.04 0.01 0.04 -0.04 0.02 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 0.02 -0.05 0.01 -0.00 -0.02 0.01 -0.06 0.06 -0.00 -0.01 0.02 -0.01 -0.41 0.20 0.56 -0.22 0.13 0.29 0.17 -0.09 -0.26 0.25 -0.13 -0.33 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -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 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -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 0.04 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 0.00 0.00 -0.01 0.04 -0.11 0.01 -0.04 0.10 -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 -0.02 0.06 -0.17 0.06 -0.24 0.69 -0.05 0.21 -0.60 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 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 0.01 0.02 -0.04 0.01 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.03 -0.02 0.02 0.03 -0.06 0.03 0.07 0.06 -0.04 -0.09 0.00 0.00 0.00 -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 0.03 -0.06 0.06 0.02 -0.04 0.04 -0.10 0.10 -0.00 -0.02 0.03 -0.02 -0.15 0.07 0.20 0.16 -0.08 -0.23 0.31 -0.16 -0.43 -0.39 0.20 0.53 -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 -0.01 -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 -0.01 0.00 0.00 -0.00 -0.07 -0.01 0.02 -0.03 -0.10 0.16 -0.07 0.09 -0.15 0.09 0.03 -0.03 0.07 -0.05 0.04 0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.05 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.01 0.02 0.05 0.01 -0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.15 0.27 -0.31 -0.11 0.20 -0.17 0.46 -0.46 0.03 0.07 -0.15 0.08 -0.13 0.07 0.21 0.04 -0.05 -0.02 0.16 -0.06 -0.15 -0.10 0.05 0.13 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 -0.01 -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 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.05 -0.04 -0.02 0.03 -0.07 -0.10 -0.07 0.02 0.07 0.08 0.01 0.05 -0.05 0.09 -0.04 0.04 -0.02 0.00 0.00 -0.00 0.13 -0.10 0.05 -0.00 -0.02 -0.00 -0.01 -0.05 0.01 0.04 0.02 0.02 -0.00 0.01 -0.00 0.02 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.03 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 0.38 0.25 0.33 -0.25 -0.05 -0.39 0.03 0.20 0.40 -0.17 -0.36 -0.02 -0.00 0.03 -0.00 -0.06 0.02 0.05 0.03 0.01 -0.00 0.01 -0.00 -0.03 -0.03 -0.00 0.02 -0.00 -0.00 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.11 0.35 -0.07 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.03 0.00 -0.01 0.03 -0.00 0.01 -0.02 0.02 -0.03 0.03 0.02 0.01 0.17 0.11 0.08 -0.03 0.03 -0.03 -0.05 -0.26 0.06 0.03 -0.03 0.04 -0.05 -0.01 -0.02 -0.11 0.15 -0.14 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.03 0.03 -0.02 -0.13 -0.38 0.06 -0.04 0.14 -0.05 0.05 -0.03 -0.03 -0.02 -0.05 0.04 0.08 -0.04 -0.06 0.07 -0.28 0.16 0.16 -0.04 0.12 -0.06 0.04 -0.08 -0.02 0.30 -0.10 0.01 0.00 0.01 -0.01 0.01 0.02 0.01 -0.03 -0.01 -0.03 -0.24 0.05 -0.06 -0.19 0.08 -0.13 -0.26 0.04 -0.01 -0.01 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 -0.00 -0.00 -0.01 -0.03 0.00 0.07 -0.01 0.06 0.02 -0.04 0.07 -0.12 -0.01 -0.04 0.09 0.02 0.02 -0.04 0.04 -0.10 0.06 -0.07 0.07 -0.02 -0.03 -0.00 -0.11 0.09 -0.09 0.03 0.02 0.01 0.04 0.11 -0.01 -0.10 -0.06 -0.05 -0.00 0.01 -0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 0.03 -0.01 -0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 0.01 0.01 0.04 -0.01 -0.14 0.52 -0.18 0.25 -0.15 -0.14 -0.19 -0.10 0.16 0.40 -0.21 -0.29 0.09 0.01 0.04 0.10 0.11 0.03 -0.10 -0.13 -0.01 0.02 0.04 -0.01 0.03 0.03 0.00 -0.02 0.00 0.00 0.03 0.03 0.01 0.01 0.03 -0.00 0.01 0.02 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 -0.03 -0.06 0.01 -0.03 0.01 -0.01 -0.01 0.02 -0.03 0.03 0.01 -0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.03 0.00 0.03 -0.01 -0.02 -0.03 0.00 0.06 -0.05 0.03 0.05 -0.07 0.06 0.08 0.06 0.04 -0.11 -0.10 -0.04 -0.05 0.12 -0.08 0.06 0.03 0.00 -0.03 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.00 -0.05 0.01 0.01 0.02 -0.04 0.00 0.00 0.07 -0.02 0.04 -0.13 0.04 -0.07 0.05 0.00 0.03 0.01 -0.02 -0.10 0.05 0.07 0.47 -0.11 0.37 0.43 0.02 0.29 -0.08 -0.27 0.04 0.08 0.29 -0.06 -0.05 -0.04 -0.01 0.05 -0.02 -0.02 -0.05 -0.01 0.00 0.04 0.08 0.01 0.05 0.05 -0.01 -0.00 -0.03 0.01 0.00 -0.00 0.01 -0.03 -0.03 -0.01 -0.02 0.05 0.02 -0.05 0.07 -0.04 -0.07 0.03 0.08 0.02 0.04 0.02 0.02 0.06 -0.01 0.02 -0.01 0.05 0.01 -0.01 0.02 -0.01 0.01 -0.04 0.02 -0.02 0.00 -0.04 0.03 -0.03 0.03 -0.05 0.02 0.02 0.02 0.01 -0.03 0.02 -0.03 -0.03 0.02 -0.02 -0.03 0.00 -0.02 0.02 0.03 0.00 0.02 -0.05 0.03 0.34 0.19 0.03 -0.15 0.03 0.02 0.05 -0.20 -0.07 0.09 -0.10 -0.04 0.01 -0.01 0.01 0.10 0.01 -0.01 -0.30 0.07 0.05 0.16 -0.22 -0.08 -0.01 -0.06 0.02 -0.03 0.07 -0.15 -0.00 0.01 -0.04 -0.01 -0.01 0.01 0.04 -0.03 -0.01 -0.23 0.04 -0.20 -0.19 0.02 -0.14 0.01 0.10 -0.03 -0.04 -0.13 0.02 -0.22 -0.14 -0.04 0.27 -0.18 -0.08 -0.30 0.12 0.06 -0.04 -0.06 -0.02 -0.03 -0.06 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.03 -0.02 -0.06 0.02 0.07 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.11 -0.02 0.00 0.12 0.04 0.00 0.07 -0.11 -0.03 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.14 -0.08 -0.02 0.02 0.08 0.02 0.15 -0.09 -0.11 -0.00 0.00 0.00 0.01 -0.01 0.05 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.03 -0.01 0.03 0.02 -0.02 0.02 0.00 0.01 -0.00 0.01 0.03 -0.00 0.29 0.48 0.13 -0.27 0.03 0.06 0.23 0.60 0.19 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.10 0.15 -0.19 0.09 0.02 -0.17 -0.01 0.02 -0.06 0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.04 0.00 0.01 0.06 0.02 0.02 0.01 0.00 -0.13 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.05 -0.04 0.03 0.02 0.02 0.01 0.03 -0.34 0.76 -0.01 -0.03 0.01 0.00 0.01 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.03 -0.01 -0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.11 0.20 -0.03 -0.12 0.08 -0.15 0.09 0.20 0.08 -0.01 -0.04 0.02 0.04 -0.02 0.03 0.02 0.03 -0.05 0.00 -0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.03 0.06 -0.01 -0.09 0.05 0.20 -0.02 0.04 -0.08 0.04 0.07 -0.19 0.05 -0.12 0.03 -0.14 0.09 -0.02 0.09 -0.14 0.05 -0.00 -0.04 0.03 0.27 -0.18 0.06 -0.01 0.08 -0.01 0.03 0.12 -0.02 -0.04 -0.04 -0.02 -0.00 -0.04 0.01 -0.04 -0.00 0.00 0.04 -0.00 -0.00 0.00 -0.02 -0.00 -0.03 0.02 0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.00 0.03 0.00 -0.00 -0.04 -0.01 -0.01 -0.01 -0.05 0.01 0.01 -0.11 -0.30 -0.18 0.16 -0.08 -0.31 0.20 0.09 0.05 -0.12 0.09 -0.24 0.08 -0.32 0.00 0.13 -0.05 -0.01 -0.21 0.09 -0.12 -0.19 -0.02 0.08 0.09 0.01 -0.11 0.08 0.04 0.04 0.02 0.00 -0.00 -0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 -0.01 0.02 0.01 -0.04 -0.00 -0.02 -0.06 -0.01 0.02 -0.18 -0.12 -0.06 -0.00 0.00 -0.01 -0.01 0.00 0.03 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 0.02 0.01 0.01 0.04 -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 -0.07 -0.14 -0.04 -0.15 -0.06 -0.01 0.02 0.16 0.04 0.05 -0.01 -0.01 -0.01 0.01 -0.00 0.03 0.01 -0.00 0.02 0.01 0.00 0.51 0.20 0.10 -0.01 0.00 0.01 -0.00 -0.01 -0.04 -0.02 0.02 -0.01 -0.05 0.04 0.01 0.02 -0.02 0.01 -0.04 -0.00 -0.04 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.23 -0.25 -0.07 0.42 -0.38 -0.17 0.09 0.20 0.06 -0.02 0.01 -0.04 -0.00 -0.07 0.01 0.03 -0.02 -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 -0.03 -0.05 -0.00 -0.01 -0.02 0.10 0.00 -0.00 0.00 0.01 0.02 -0.06 0.01 -0.03 0.00 -0.01 0.01 -0.02 0.04 0.03 -0.00 -0.01 0.05 -0.03 0.03 -0.01 -0.02 0.02 -0.09 0.05 -0.07 -0.09 -0.01 -0.02 0.07 -0.04 0.03 0.01 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -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 0.03 0.01 -0.01 -0.00 -0.14 -0.04 0.04 0.02 -0.11 0.09 0.02 0.08 -0.07 0.01 0.32 -0.13 0.24 -0.29 -0.07 -0.18 -0.13 0.57 -0.30 0.22 0.25 0.07 0.01 0.00 -0.00 -0.02 0.02 0.01 -0.01 -0.03 -0.01 -0.05 -0.04 -0.04 -0.07 -0.03 -0.02 0.04 0.11 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 0.01 0.02 -0.01 0.01 0.02 -0.00 -0.02 0.02 0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.06 -0.02 -0.07 0.02 0.01 0.01 0.01 0.00 0.02 -0.04 -0.01 -0.00 0.00 -0.00 0.06 -0.06 -0.03 -0.02 0.05 0.02 -0.12 0.01 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.03 0.02 0.01 0.02 -0.02 0.00 0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.05 0.08 0.04 0.42 -0.46 -0.19 0.22 0.65 0.20 -0.01 -0.04 0.03 0.01 0.06 -0.00 -0.02 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 -0.03 0.02 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 0.02 0.00 0.00 0.07 -0.04 -0.11 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.03 0.03 0.01 -0.02 -0.04 -0.01 -0.25 -0.54 0.29 0.09 0.66 -0.02 -0.16 0.07 0.23 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 -0.01 0.01 -0.01 0.03 0.03 -0.01 -0.01 0.01 -0.02 -0.04 -0.12 -0.00 -0.01 0.07 0.00 -0.07 0.05 -0.00 0.04 -0.04 0.04 -0.01 -0.01 -0.00 0.04 -0.04 0.05 0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.02 0.00 -0.02 0.02 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 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 0.15 0.10 0.12 -0.09 -0.43 0.44 -0.40 -0.05 -0.40 0.34 -0.05 -0.01 -0.01 -0.00 -0.12 0.02 -0.09 -0.04 0.07 -0.05 0.10 0.11 0.03 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 0.01 0.03 0.01 -0.05 -0.07 -0.03 -0.06 -0.03 -0.01 0.03 0.11 -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 -0.02 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.03 -0.02 -0.01 0.01 -0.05 0.02 0.04 0.05 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.00 -0.01 -0.02 -0.01 0.01 0.04 -0.03 0.03 0.00 0.04 -0.03 0.00 -0.23 -0.00 -0.17 -0.28 0.01 -0.20 0.10 -0.48 0.25 0.42 0.53 0.10 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.03 -0.01 0.02 0.05 -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 -0.02 0.06 -0.03 -0.00 0.01 -0.05 -0.00 0.00 0.00 -0.00 0.03 0.02 0.01 -0.03 -0.00 0.01 -0.01 0.01 -0.01 -0.04 0.02 -0.08 -0.02 -0.05 -0.01 0.01 0.01 0.03 0.03 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.10 -0.05 0.09 0.02 -0.06 0.14 -0.03 0.05 -0.02 -0.14 0.12 0.02 0.04 -0.05 0.04 0.08 0.03 0.06 0.16 -0.02 0.13 -0.01 -0.03 0.01 0.03 0.00 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.26 -0.30 -0.17 -0.34 -0.19 -0.03 0.17 0.67 -0.16 -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 0.02 0.00 0.01 0.01 0.04 -0.01 0.01 -0.01 0.01 -0.06 0.04 -0.02 0.04 -0.09 0.01 0.04 -0.03 0.01 0.02 -0.02 0.03 -0.01 -0.02 0.00 -0.02 0.02 -0.04 0.01 -0.00 0.00 -0.01 0.01 -0.01 -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 -0.01 -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 -0.02 -0.00 -0.02 0.10 -0.09 0.66 -0.05 0.15 -0.48 -0.29 0.18 0.07 -0.21 0.09 0.14 0.01 -0.00 0.01 -0.10 0.02 -0.08 -0.02 0.05 -0.03 0.04 0.04 0.01 0.01 0.03 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.00 0.06 0.07 0.04 0.08 0.05 0.01 -0.04 -0.14 0.03 -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 -0.04 -0.03 -0.02 -0.05 0.04 0.24 0.02 -0.02 0.04 -0.02 -0.06 -0.17 -0.01 0.02 0.04 0.11 -0.07 0.02 -0.04 0.11 -0.12 0.01 0.08 -0.02 0.00 0.04 -0.16 -0.05 -0.01 -0.02 0.04 -0.05 0.05 0.04 -0.00 0.03 -0.03 -0.01 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.04 0.01 0.02 0.08 -0.00 0.27 0.05 -0.07 -0.19 0.32 -0.28 -0.01 -0.13 0.10 -0.07 -0.15 -0.01 -0.16 0.38 -0.10 0.30 0.08 -0.18 0.12 -0.13 -0.14 -0.04 0.01 0.04 0.01 -0.02 0.03 0.01 0.00 -0.00 0.00 -0.10 -0.10 -0.05 -0.11 -0.06 -0.02 0.05 0.21 -0.05 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.03 -0.13 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.01 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 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.02 -0.00 -0.01 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.10 0.03 0.07 -0.07 -0.03 -0.02 -0.01 -0.00 -0.08 0.29 0.11 0.00 -0.00 0.00 -0.02 -0.11 -0.03 0.00 0.09 0.03 0.01 -0.03 -0.01 0.01 0.01 0.00 0.01 -0.01 0.05 -0.01 0.03 -0.07 -0.04 0.03 0.00 -0.01 -0.00 0.02 -0.04 -0.00 -0.02 0.04 -0.01 0.03 0.00 -0.01 0.01 -0.02 -0.02 -0.01 -0.13 -0.64 -0.20 0.30 -0.46 -0.18 -0.06 -0.02 -0.00 -0.02 -0.02 -0.01 -0.02 -0.01 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.08 -0.04 0.08 -0.07 -0.02 -0.01 0.01 -0.01 -0.03 0.01 0.08 0.07 -0.06 -0.04 -0.06 0.04 -0.01 0.03 0.06 0.01 0.12 0.15 0.02 0.00 -0.01 0.05 -0.00 -0.07 0.02 0.07 -0.03 0.06 -0.01 0.02 -0.01 -0.06 -0.02 -0.04 -0.02 0.01 0.00 -0.00 0.01 0.00 0.01 0.03 0.01 -0.01 -0.04 -0.01 -0.00 0.00 -0.00 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.03 -0.01 0.04 0.05 0.00 -0.08 0.14 -0.16 -0.02 0.08 -0.20 -0.36 0.24 0.05 -0.28 0.20 0.13 -0.44 -0.03 -0.28 0.16 -0.04 0.14 -0.01 0.02 -0.02 -0.15 -0.12 -0.06 -0.04 -0.11 -0.03 -0.03 0.06 0.02 0.06 0.09 0.02 -0.12 -0.10 -0.03 -0.11 -0.08 -0.04 0.03 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.00 -0.00 0.02 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.08 -0.09 -0.04 -0.02 0.03 0.01 -0.05 -0.07 -0.02 0.07 0.09 0.02 -0.00 -0.00 -0.00 -0.02 -0.04 -0.01 -0.04 0.07 0.03 -0.01 0.09 0.03 0.00 0.00 -0.00 -0.03 0.06 -0.09 0.01 -0.00 -0.00 -0.09 0.05 0.02 -0.11 0.09 0.03 -0.07 -0.00 -0.05 0.07 -0.02 0.05 0.00 0.00 -0.00 0.01 0.01 0.00 0.23 0.69 0.21 0.12 -0.21 -0.08 -0.24 -0.41 -0.12 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.04 -0.04 -0.04 0.04 -0.06 -0.00 -0.00 0.00 0.02 0.03 -0.04 -0.10 0.04 0.03 0.01 -0.00 -0.00 0.05 -0.06 0.06 0.12 0.04 0.06 -0.00 -0.00 0.00 0.03 -0.04 0.04 0.06 0.02 0.03 -0.03 0.02 -0.03 -0.05 -0.00 -0.03 0.01 -0.02 -0.01 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.03 0.04 0.01 0.12 -0.23 0.39 -0.03 0.04 0.01 0.29 -0.14 -0.07 0.46 -0.36 -0.09 -0.17 -0.03 -0.12 -0.23 0.06 -0.18 -0.05 0.07 -0.06 -0.13 -0.09 -0.06 0.04 0.11 0.03 0.04 -0.05 -0.02 -0.04 -0.08 -0.03 -0.10 -0.09 -0.04 -0.10 -0.07 -0.03 0.02 -0.02 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 0.05 -0.00 0.03 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.05 0.01 0.00 -0.02 0.01 -0.01 0.09 0.06 0.04 -0.10 0.04 -0.08 0.00 -0.01 0.02 0.02 -0.03 0.02 -0.04 -0.02 -0.02 -0.02 -0.04 -0.00 0.01 -0.03 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 -0.00 0.00 0.01 0.00 -0.03 -0.01 -0.02 0.03 -0.09 0.09 -0.04 0.07 -0.13 0.11 -0.03 -0.05 0.26 -0.20 -0.04 -0.43 0.01 -0.31 0.44 -0.08 0.34 -0.08 0.21 -0.13 0.20 0.20 0.07 -0.01 -0.03 -0.01 -0.02 0.02 0.01 0.01 0.03 0.01 0.09 0.09 0.06 0.11 0.07 0.02 -0.03 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.03 0.01 0.02 -0.02 -0.03 -0.04 -0.05 -0.02 -0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.02 0.01 0.01 0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.02 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.07 0.09 0.03 0.01 -0.02 -0.01 0.06 -0.23 -0.08 -0.11 -0.00 0.01 0.00 -0.00 -0.00 0.08 -0.08 -0.03 -0.05 0.03 0.02 -0.02 0.32 0.12 0.01 0.01 0.00 0.00 -0.00 0.02 0.01 -0.03 0.08 -0.00 -0.01 0.01 -0.03 0.03 0.01 -0.04 -0.00 -0.02 -0.04 0.01 -0.03 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.03 -0.15 -0.05 -0.44 0.48 0.20 0.12 0.48 0.16 -0.01 -0.00 -0.01 -0.03 -0.01 -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 -0.01 -0.01 -0.00 -0.11 0.05 -0.06 0.00 -0.00 0.01 -0.03 0.01 -0.06 0.07 -0.00 0.02 0.07 -0.04 0.01 0.09 -0.00 0.07 0.01 -0.03 0.02 -0.01 0.01 -0.03 0.02 -0.02 0.02 -0.02 0.02 -0.02 -0.02 -0.04 0.00 -0.00 0.01 -0.00 -0.02 0.02 0.01 -0.00 -0.02 -0.01 0.02 0.01 0.00 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.02 0.03 -0.01 0.14 -0.26 0.66 -0.07 -0.07 0.10 -0.37 0.31 0.04 -0.23 -0.00 -0.17 0.04 0.02 0.02 -0.08 0.20 -0.13 0.02 0.04 -0.00 -0.00 -0.01 -0.01 0.03 -0.04 -0.02 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.02 -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 -0.00 -0.00 -0.00 -0.07 -0.01 -0.04 0.03 -0.02 0.01 -0.00 0.00 -0.00 0.02 0.00 0.03 -0.03 -0.00 -0.01 -0.03 0.02 -0.00 0.17 0.25 0.03 0.11 -0.24 0.16 0.00 -0.00 0.01 -0.20 -0.01 -0.14 -0.16 0.04 -0.13 0.03 -0.22 0.10 0.13 0.20 0.01 0.03 -0.02 -0.01 0.01 0.03 0.01 -0.03 -0.02 -0.01 -0.04 -0.01 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.01 0.01 0.02 0.01 -0.00 0.03 0.01 0.05 0.02 0.03 -0.00 -0.01 -0.03 -0.07 0.13 -0.27 0.00 0.05 -0.04 0.16 -0.13 -0.00 0.02 -0.03 0.02 0.08 0.02 0.04 -0.07 0.27 -0.16 -0.30 -0.31 -0.09 -0.00 0.00 -0.00 -0.06 0.07 0.03 0.01 0.03 0.01 -0.13 -0.13 -0.07 -0.15 -0.11 -0.02 0.07 0.17 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.04 -0.02 0.02 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.03 0.00 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.02 0.02 -0.01 0.02 0.01 -0.00 0.03 -0.03 0.00 -0.02 -0.01 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.02 0.00 -0.21 0.24 0.10 -0.10 -0.29 -0.09 0.35 -0.05 -0.04 0.37 0.10 0.00 -0.00 0.00 -0.00 -0.20 0.14 0.07 -0.16 -0.18 -0.05 -0.10 0.11 0.05 0.01 0.00 0.00 0.01 -0.01 0.02 -0.06 0.11 -0.26 0.03 0.03 -0.04 0.15 -0.12 -0.01 0.07 -0.01 0.05 -0.02 -0.00 -0.01 0.02 -0.04 0.03 -0.06 -0.07 -0.02 0.11 0.27 0.07 0.16 -0.25 -0.10 -0.08 0.04 0.02 -0.01 -0.01 -0.00 -0.03 -0.02 -0.01 0.00 0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.14 -0.11 0.02 -0.01 0.01 -0.02 -0.08 0.08 -0.11 0.00 0.01 0.02 -0.08 0.06 -0.10 -0.03 0.03 -0.02 0.00 0.02 -0.01 -0.01 -0.03 0.12 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.10 -0.21 0.62 0.21 -0.24 0.54 0.03 -0.14 0.05 -0.02 0.02 0.07 0.09 -0.00 0.08 0.08 -0.03 0.06 0.03 -0.08 0.05 -0.00 -0.03 0.01 0.01 0.01 -0.00 0.02 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.01 0.01 0.02 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 -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 0.00 -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 -0.19 -0.06 -0.10 0.12 0.05 0.25 0.10 0.01 0.11 0.09 0.02 -0.00 0.00 0.00 -0.02 -0.16 -0.05 -0.09 0.08 0.03 -0.06 -0.04 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.04 0.02 -0.02 0.05 0.00 -0.01 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 -0.32 -0.40 -0.10 -0.55 0.38 0.18 -0.18 -0.08 -0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.01 -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 0.06 0.05 0.02 -0.04 0.00 -0.03 -0.00 -0.00 0.01 -0.01 -0.05 0.01 0.03 -0.04 0.04 -0.04 0.04 -0.04 0.04 0.05 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 -0.03 -0.08 0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.05 -0.02 -0.21 -0.02 -0.14 0.01 -0.22 0.09 -0.21 -0.26 -0.05 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.33 -0.19 0.16 0.50 0.12 0.07 0.41 -0.22 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 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 0.01 0.01 -0.00 0.05 -0.07 -0.00 -0.00 0.02 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 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 -0.02 -0.17 -0.10 0.15 -0.04 -0.09 -0.31 -0.55 0.22 0.16 -0.04 0.66 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.03 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 -0.01 -0.02 0.03 0.00 -0.04 -0.01 -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 -0.03 -0.01 -0.01 0.03 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.09 -0.01 -0.06 0.06 -0.04 0.06 0.00 -0.00 -0.00 0.04 0.06 0.00 0.03 0.06 0.00 0.05 -0.09 0.07 -0.10 -0.05 -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 -0.01 -0.06 0.03 0.01 0.01 0.02 -0.01 0.01 -0.02 -0.04 -0.07 0.02 0.03 -0.01 0.09 -0.06 0.09 -0.07 -0.00 0.08 -0.02 -0.05 0.42 -0.19 0.21 0.34 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.24 -0.37 -0.01 0.49 0.08 0.09 0.17 -0.18 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 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 0.01 -0.00 -0.02 0.00 0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 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 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.05 0.02 0.02 -0.00 -0.02 -0.01 0.02 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.03 0.00 0.02 0.01 0.01 0.04 0.01 0.00 0.00 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.24 -0.26 0.12 0.64 -0.06 0.15 0.34 -0.02 -0.55 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.02 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 0.01 -0.01 -0.02 -0.00 0.04 0.00 0.02 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.02 -0.01 0.02 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 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 -0.02 -0.02 -0.04 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 0.01 0.00 0.01 -0.02 0.00 0.07 -0.03 0.04 0.07 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 0.01 0.02 0.01 0.36 0.10 0.58 0.22 -0.27 -0.00 -0.18 0.57 0.11 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 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.06 0.02 0.00 -0.01 0.02 -0.03 0.01 0.05 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.05 0.01 0.00 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.01 -0.01 -0.02 -0.01 -0.00 0.02 0.01 -0.02 0.03 0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.04 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.11 -0.61 -0.22 0.61 -0.22 -0.20 0.09 0.15 -0.05 -0.05 0.02 -0.18 -0.03 0.01 -0.02 -0.03 0.01 -0.03 -0.01 0.02 -0.01 -0.01 -0.00 -0.01 0.03 0.10 0.03 -0.03 0.05 0.02 0.04 0.09 0.03 -0.01 -0.00 -0.02 -0.02 0.01 -0.00 0.00 -0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.03 0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 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 -0.15 0.04 0.03 0.08 0.10 0.03 0.00 -0.13 -0.05 0.10 -0.16 -0.06 0.00 0.00 0.00 -0.06 -0.02 -0.00 0.06 0.18 0.05 -0.01 0.05 0.02 0.00 -0.01 -0.00 -0.05 -0.27 -0.11 0.27 -0.09 -0.11 0.03 0.06 -0.02 -0.02 0.01 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.13 -0.48 -0.15 0.16 -0.28 -0.11 -0.18 -0.46 -0.14 0.06 0.04 0.03 -0.03 -0.00 -0.01 -0.04 0.06 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 -0.05 -0.00 -0.03 0.04 -0.03 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.06 -0.13 0.09 0.12 0.14 0.03 0.01 0.00 -0.03 -0.13 -0.00 -0.09 -0.13 0.01 -0.10 0.04 0.08 0.00 0.02 -0.07 0.04 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 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.08 -0.05 0.07 -0.02 -0.04 0.01 0.02 -0.01 -0.00 0.00 -0.02 0.36 -0.06 0.28 0.44 -0.05 0.33 0.11 -0.19 0.15 0.17 0.10 0.08 0.01 0.02 0.01 -0.00 0.01 0.00 0.00 0.01 0.00 0.10 0.19 -0.23 -0.10 0.30 0.02 -0.02 0.06 -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 0.13 -0.10 -0.09 0.02 -0.03 0.04 0.02 -0.00 -0.05 -0.01 0.01 -0.01 -0.28 0.09 0.41 -0.03 0.02 -0.00 -0.00 -0.02 0.00 0.12 0.02 -0.37 0.05 -0.01 0.03 -0.03 0.00 -0.02 -0.03 0.02 -0.03 0.03 0.02 0.02 -0.02 -0.01 -0.00 0.01 0.02 0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.02 -0.02 0.02 0.01 0.01 -0.00 -0.00 -0.01 0.02 0.01 0.00 -0.01 0.00 0.12 0.29 0.29 -0.32 0.03 0.46 0.06 -0.03 -0.03 -0.00 0.00 0.00 -0.07 0.01 -0.02 0.01 -0.00 0.02 -0.02 -0.05 0.01 -0.04 -0.07 0.01 -0.00 -0.01 0.01 0.05 -0.05 -0.02 -0.00 -0.03 -0.01 0.02 0.03 -0.04 -0.04 0.05 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 -0.02 0.02 -0.02 -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 -0.02 0.09 0.26 -0.04 0.02 -0.32 0.13 -0.00 -0.00 0.01 0.01 -0.15 0.06 -0.01 0.17 -0.07 -0.01 0.34 -0.13 -0.13 -0.31 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.16 0.00 0.16 0.17 0.05 0.15 -0.34 0.23 0.34 0.26 0.15 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.02 -0.03 0.02 0.00 -0.04 -0.00 0.03 0.06 -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 -0.01 -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 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.02 0.00 -0.02 0.02 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.23 -0.11 -0.06 -0.12 0.05 0.03 0.34 -0.09 -0.06 -0.34 -0.04 0.01 0.00 0.00 -0.00 -0.31 0.21 0.10 0.20 -0.00 -0.02 -0.04 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 0.03 0.00 0.02 -0.02 -0.00 -0.01 0.00 0.02 -0.00 -0.00 0.01 -0.01 -0.17 -0.04 0.00 0.32 -0.49 -0.20 0.16 -0.17 -0.07 -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 0.00 -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 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.02 -0.18 -0.06 0.13 0.32 0.10 -0.12 -0.22 -0.06 0.15 0.18 0.05 -0.00 0.00 -0.00 -0.03 0.21 0.07 -0.12 -0.31 -0.09 0.02 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.17 -0.51 -0.16 0.26 -0.09 -0.05 0.14 0.34 0.11 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 0.00 0.00 -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 -0.01 -0.00 0.01 0.03 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.05 -0.02 -0.05 -0.23 -0.07 -0.14 0.17 -0.03 0.13 -0.02 -0.00 0.04 0.29 -0.01 0.21 -0.26 -0.00 -0.18 -0.14 0.03 -0.11 0.19 0.11 0.09 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.02 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.03 -0.05 0.03 0.01 -0.09 -0.01 0.01 0.00 0.01 -0.00 0.01 -0.36 0.06 -0.28 0.32 -0.06 0.25 -0.11 -0.15 -0.03 -0.11 -0.28 0.03 -0.00 0.02 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.06 0.06 -0.03 0.01 0.09 0.02 0.00 0.09 -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 -0.01 0.00 0.00 -0.17 0.26 -0.49 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.05 -0.10 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.24 -0.37 0.68 -0.00 0.00 0.00 0.00 -0.00 -0.00 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 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.05 -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 0.01 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 0.52 -0.50 -0.23 -0.14 -0.06 0.57 -0.22 -0.02 -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 -0.01 -0.07 -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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.34 -0.00 0.08 0.41 0.81 0.21 -0.01 -0.01 -0.03 -0.04 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 -0.03 -0.05 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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.22 0.01 0.06 -0.01 -0.03 -0.01 -0.17 -0.12 -0.42 0.49 0.69 -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 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.43 0.41 0.17 -0.15 -0.09 0.76 -0.04 -0.01 -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 -0.09 -0.02 0.01 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.88 -0.03 -0.21 0.13 0.28 0.07 -0.08 -0.05 -0.21 0.08 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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 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 -0.05 -0.05 -0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.10 -0.00 -0.02 0.04 0.10 0.02 0.30 0.20 0.78 0.28 0.40 -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 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.00 -0.01 0.00 0.03 0.02 0.02 -0.04 0.04 -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 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.08 0.33 -0.06 0.04 0.16 -0.04 -0.40 -0.20 -0.22 0.43 -0.43 0.48 -0.00 0.00 0.00 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 0.02 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 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.00 -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 -0.01 -0.05 0.01 0.01 0.04 -0.01 0.04 0.02 0.02 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.10 -0.10 -0.05 -0.05 -0.02 0.18 0.80 0.09 0.52 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 0.01 0.00 0.01 -0.00 0.02 0.01 0.01 0.02 -0.03 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 0.18 0.77 -0.14 -0.03 -0.11 0.02 -0.21 -0.11 -0.11 -0.28 0.28 -0.31 -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 0.05 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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 0.03 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 0.93 -0.29 -0.18 -0.01 -0.01 -0.00 0.05 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.01 -0.00 -0.02 0.00 -0.06 -0.03 -0.03 -0.01 0.02 -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 0.10 0.44 -0.09 0.05 0.20 -0.04 0.65 0.32 0.36 0.15 -0.16 0.17 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -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 0.00 -0.07 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 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.05 0.02 0.01 -0.33 -0.27 -0.07 0.83 -0.28 -0.17 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.08 0.02 0.01 0.01 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 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.01 0.24 0.90 -0.19 -0.10 -0.05 -0.05 -0.14 0.14 -0.16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.00 0.00 -0.02 -0.03 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.05 -0.01 -0.04 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 0.68 0.57 0.14 0.40 -0.14 -0.08 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 16 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 31.97207 18.99840 18.99840 18.99840 18.99840 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 426.04837 0.9999 -0.01379 -0.00174 0.01372 0.99919 -0.03777 0.00226 0.03774 0.99929 asymmetric 1 0.01064 0.00602 0.00505 0.22160 0.12534 0.10526 778028.8 15.47 30.87 41.52 61.24 73.18 81.01 97.84 121.78 141.44 149.54 158.55 187.78 203.08 218.44 259.86 277.08 292.28 317.47 348.16 375.93 400.12 408.06 424.70 440.86 474.89 522.32 541.00 573.97 587.44 605.97 627.88 648.76 712.66 727.58 742.83 754.99 780.85 790.27 804.41 826.12 832.21 847.11 896.40 908.89 925.17 942.34 990.24 1009.30 1043.00 1085.78 1091.46 1095.90 1120.60 1180.21 1201.61 1239.63 1242.42 1292.95 1314.99 1318.14 1371.34 1379.13 1429.13 1433.63 1480.88 1500.67 1512.63 1537.38 1550.09 1554.87 1563.73 1602.90 1633.64 1648.57 1677.40 1690.16 1706.65 1720.76 1736.85 1764.59 1779.06 1792.67 1825.96 1848.27 1864.28 1877.52 1898.77 1921.16 1921.66 1934.33 2037.51 2054.19 2119.80 2138.06 2147.53 2162.20 2169.12 2180.59 2183.53 2201.73 2241.46 2338.69 2340.20 2349.02 2362.20 3294.77 4337.92 4353.12 4411.22 4434.43 4452.49 4507.22 4564.43 4571.93 4578.16 4582.79 4601.16 4601.57 4622.19 4626.25 0.296336 0.321878 0.322822 0.237809 -2113.062306 -2113.036763 -2113.035819 -2113.120833 201.982 95.617 178.927 0.000 0.000 0.000 0.889 2.981 44.038 0.889 2.981 35.951 200.204 89.655 98.937 1 0.593 1.987 7.866 2 0.593 1.985 6.495 3 0.593 1.984 5.906 4 0.595 1.980 5.136 5 0.595 1.977 4.784 6 0.596 1.975 4.583 7 0.598 1.969 4.210 8 0.601 1.960 3.780 9 0.604 1.950 3.488 10 0.605 1.946 3.379 11 0.606 1.941 3.265 12 0.612 1.923 2.938 13 0.615 1.912 2.788 14 0.619 1.901 2.649 15 0.630 1.866 2.322 16 0.635 1.850 2.203 17 0.639 1.835 2.104 18 0.647 1.810 1.954 19 0.658 1.776 1.788 20 0.669 1.744 1.653 21 0.679 1.714 1.545 22 0.682 1.704 1.512 23 0.689 1.683 1.444 24 0.697 1.662 1.382 25 0.713 1.615 1.260 26 0.737 1.548 1.109 27 0.747 1.521 1.055 28 0.765 1.472 0.967 29 0.773 1.452 0.933 30 0.784 1.424 0.888 31 0.797 1.391 0.838 32 0.810 1.359 0.793 33 0.851 1.260 0.670 34 0.861 1.237 0.644 35 0.871 1.214 0.619 36 0.880 1.195 0.599 37 0.898 1.156 0.559 38 0.905 1.141 0.546 39 0.915 1.120 0.526 40 0.930 1.087 0.496 41 0.935 1.078 0.488 42 0.946 1.056 0.469 0.832702e+27 26.920490 61.986718 0.150086e+12 11.176339 25.734471 0.100000e+01 0.000000 0.000000 0.345655e+09 8.538642 19.660950 0.160512e+08 7.205509 16.591297 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6383 1.1355 5.3105 6.0375 -153.2297 -175.5195 -179.4465 0.2462 -8.3310 -9.5480 16.1689 -6.1209 -10.0479 0.2462 -8.3310 -9.5480 78.9309 76.1348 103.7352 -39.9621 5.7075 -14.0028 1.2454 4.0107 9.1843 11.2924 -7592.9145 -3613.9292 -2120.3502 121.1500 84.7099 28.9515 -0.8466 -135.2535 -36.2435 -2013.4907 -1696.2449 -930.5584 -78.1587 23.4914 29.8291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -2113.3586416 6.868E-9 2.386E-6 0.2963355 0.3218782 -2113.0367634 -2113.0358192 -2113.120833 10.7993459,-9.827588,-0.9717579,2.5662017,7.0528763,-5.9914468 C01 [X(C19H14F4N2O1S2)] -0.8684351 -1.177704 -1.8710965 -0.0023604 0.0204483 0.32871 0.0729719 -0.0184525 0.1159327 0.162695 0.0632645 -0.3911077 0.1272098 0.2356726 0.1157031 0.3852603 0.1247867 0.1150542 -0.1240466 -0.0124675 -0.1684457 -0.3228855 -0.249393 -0.0279624 -0.3818487 -1.1590169 -0.0242397 -0.0166468 0.0116996 -0.1258791 -0.5075832 -0.200505 0.2564763 -0.1133287 -0.5940367 0.1988683 0.2289971 0.2204776 -0.627451 -0.5418074 -0.1793078 -0.219372 -0.1308233 -0.5660397 -0.1480253 -0.2510444 -0.1647314 -0.5899909 -0.7354907 0.3226536 -0.0093737 0.4305701 -0.7527174 0.0392858 -0.0093031 0.0241215 -0.2557447 -1.1300565 0.6624351 0.0044284 0.5525177 -0.9331269 0.1322116 0.1057533 0.1091628 -0.3487798 -1.3335456 -0.5062138 -0.3649943 -0.3140711 -0.3933549 -0.2041154 -0.1118183 -0.1199894 -0.7179042 -0.3672359 0.0103149 0.1321781 -0.0318342 -0.2951785 0.0104102 0.1058944 -0.0949779 -0.6234142 0.1345315 -0.0490764 0.0365009 -0.100254 0.2496702 0.1761264 0.1384968 0.148002 0.4553854 0.1415714 -0.0413405 0.164503 -0.0190532 0.1214444 0.0577928 0.1742368 0.0594512 0.1484091 1.08236 0.5629628 0.2641486 0.6138265 0.3794321 0.4009363 0.630364 0.3207592 1.4059329 0.2782246 0.1093876 -0.1122529 0.2392621 0.0035289 -0.2079663 -0.529708 -0.161071 0.1374956 0.951799 -0.6465992 -0.0462307 -0.451979 0.3937499 0.075885 -0.1687743 0.2044587 0.0704996 -0.1708096 0.0596053 -0.0272726 -0.1936528 -0.3260808 -0.2491238 -0.4197184 -0.2539709 -0.9370831 0.0864393 0.0417412 -0.1232593 -0.1337921 -0.0048281 -0.0256945 -0.0500142 -0.0674678 0.0155905 -0.294502 0.1697456 -0.0274905 -0.1182267 -0.1000156 -0.0120737 0.1717668 -0.2001457 -0.0602842 -0.0846927 -0.1048764 -0.0152721 -0.1233849 -0.156152 0.0836034 0.0153882 0.1044269 -0.1862253 0.0550435 -0.1462199 -0.0439486 -0.0369993 0.1272092 -0.142677 -0.1051342 -0.0897852 0.0722049 0.2900896 -0.5835827 0.0940911 -0.6379468 0.0083159 -0.1611334 0.1358256 -0.0949827 0.0313016 -0.163065 0.0014695 -0.0380274 0.262623 -0.0804939 0.0613485 -0.0481471 0.0204394 -0.0549292 0.0016262 -0.0223189 0.0276352 -0.0512583 -0.3199363 -0.0003835 0.0199477 -0.0296754 -0.1139916 0.2027333 0.3794859 -0.0088956 0.5806251 1.2371531 0.0848878 0.0013104 0.0025506 0.1051994 0.1164959 -0.0685082 -0.3579783 -0.0529651 0.0962244 -0.1140579 -0.2291175 0.0711407 0.6310127 -0.0762506 0.070155 -0.0046806 0.0885011 0.0135502 0.0209459 -0.0030032 0.0059896 -0.1113591 0.0134742 0.1107088 0.0138434 -0.113771 -0.1275169 -0.0274872 0.0277126 0.0233221 -0.1152823 1.6501374 0.0675632 -0.0411826 -0.1595851 2.0902259 -0.097842 0.0292867 -0.0617906 1.459452 0.3112029 -0.0999606 0.0911794 -0.1978883 0.7515244 -0.1545857 0.1894674 -0.3074919 0.3143882 -0.1046463 -0.057513 -0.079715 -0.030854 0.042729 -0.0210225 -0.0117924 -0.0068614 0.0737216 0.0471815 0.0790226 0.0337659 -0.0132678 -0.0929245 -0.0682731 -0.079889 0.0029952 -0.0250204 0.0282312 0.0093078 0.0280962 0.0002833 0.0297864 -0.0820013 0.0102945 -0.0345432 -0.0413034 -0.0584243 0.027923 -0.1415016 0.0150521 -0.0213698 0.0217818 -0.0459996 0.015556 -0.0065381 0.1174183 0.0152635 0.0146518 0.0213921 -0.0014356 0.0770285 -0.0011321 0.0734754 0.0447448 0.0840035 0.0449677 -0.0060941 0.0392694 0.0104203 0.0625536 0.0128138 0.0867949 0.0642767 -0.0310072 0.0729281 0.0444965 0.0948371 0.0443809 0.0100173 0.0631655 0.017572 0.0897423 0.0158313 -0.0111047 0.0809286 -0.0153792 0.0744444 0.0510301 0.1078132 0.0549598 0.0139554 0.1204582 -0.0274855 0.007647 -0.0538548 0.0804515 -0.0312894 0.0019406 -0.0162104 0.0822611 0.0321055 0.0470803 -0.0219343 0.0473551 0.0580465 0.0123607 -0.0198357 0.0123286 0.1317545 -0.0180584 -0.0435428 -0.0300259 -0.0215403 0.0622261 0.0026085 -0.0278911 -0.002466 0.143529 -0.052553 -0.1623261 -0.0104641 -0.0240911 -0.0938722 0.0158095 -0.0652869 0.029859 0.042813 0.0741801 -0.0024116 -0.0037261 0.026209 -0.0176935 -0.0678854 -0.0705137 0.0398578 -0.0771619 0.0326262 0.0814436 0.0226713 0.051094 0.0549426 0.0133986 0.0556466 -0.0040366 0.0442257 333.8136136|-0.0265808|252.0824665|0.4053084|-12.2821802|249.2999744 -0.000001106 -0.000000449 0.000001771 0.000000505 0.000001422 -0.000000052 0.000000967 0.000002910 -0.000001488 0.000004913 0.000001510 -0.000006666 -0.000005181 -0.000001243 -0.000004117 -0.000000077 0.000000551 0.000002134 0.000000842 0.000003723 -0.000001154 0.000005708 0.000000806 -0.000003799 0.000000179 0.000000467 -0.000000829 -0.000001228 -0.000003165 0.000008127 0.000000222 0.000002450 -0.000004222 -0.000004875 -0.000000877 -0.000001910 -0.000000459 -0.000001629 0.000000074 -0.000002482 0.000000161 0.000001487 -0.000001701 -0.000005428 -0.000003490 0.000000538 0.000001041 -0.000000724 0.000001082 0.000000683 0.000000348 0.000000180 0.000000663 -0.000000495 0.000000726 0.000000468 -0.000000114 0.000004035 0.000002053 0.000000307 -0.000000153 -0.000000165 -0.000001711 -0.000000335 -0.000002365 0.000000710 -0.000004851 -0.000005079 -0.000000678 0.000002170 0.000002921 -0.000000038 0.000000291 0.000002990 -0.000000379 0.000001736 -0.000001896 -0.000000830 -0.000001183 0.000000790 0.000012347 -0.000000408 -0.000004574 0.000003271 0.000000077 0.000000176 -0.000001093 -0.000000355 -0.000000704 -0.000000441 0.000000977 -0.000001693 0.000000831 -0.000000076 -0.000002404 -0.000000638 -0.000000139 0.000000018 -0.000000641 -0.000000914 0.000000914 0.000000389 0.000000086 0.000000555 -0.000000084 -0.000000367 0.000001269 0.000000029 -0.000000274 -0.000000088 0.000001573 -0.000000060 -0.000000422 0.000000499 -0.000000313 0.000000248 -0.000000093 0.000000314 0.000001453 0.000000799 -0.000000087 0.000001376 0.000000589 0.000001077 0.000000563 0.000000401 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0953,1.3351,-2.6638;.8721,2.6504,.0464;3.6945,3.1394,.5453;1.8512,-2.6855,1.7205;1.8508,-2.7235,-.4494;3.6904,-3.1205,.6455;-1.7016,-1.6885,.0246;-2.2407,.5143,-1.4462;-1.7053,1.3753,2.3166;-2.2496,-.2333,-2.7144;-1.4385,.6039,-3.6908;-1.0782,1.1824,-1.1955;-3.1481,.0996,-.4182;-2.8676,-1.0587,.3283;-.6291,1.6955,.0027;-4.3028,.8318,-.1787;-3.7644,-1.4608,1.3185;-5.195,.432,.8135;-4.9164,-.7115,1.555;2.1133,1.3936,.3561;1.8644,.0226,.3768;2.9075,-.8769,.6013;3.4294,1.8136,.5697;-1.2618,1.5057,1.253;4.2102,-.4331,.8159;4.4711,.9344,.7986;2.5881,-2.3427,.6297;-1.3281,-2.8359,.793;-3.2825,-.3604,-3.0424;-1.7998,-1.2201,-2.5584;-.9934,.0055,-4.4843;-2.0311,1.4106,-4.1246;-4.4784,1.7267,-.764;-3.5622,-2.3334,1.9234;-6.0865,1.0135,1.0118;-5.5957,-1.0272,2.3385;.857,-.3395,.2108;5.0099,-1.1401,.9887;5.467,1.3278,.9574;-2.0753,-3.6305,.6992;-1.1927,-2.5708,1.8454;-.3817,-3.1711,.3797; Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H14F4N2OS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0953,1.3351,-2.6638;.8721,2.6504,.0464;3.6945,3.1394,.5453;1.8512,-2.6855,1.7205;1.8508,-2.7235,-.4494;3.6904,-3.1205,.6455;-1.7016,-1.6885,.0246;-2.2407,.5143,-1.4462;-1.7053,1.3753,2.3166;-2.2496,-.2333,-2.7144;-1.4385,.6039,-3.6908;-1.0782,1.1824,-1.1955;-3.1481,.0996,-.4182;-2.8676,-1.0587,.3283;-.6291,1.6955,.0027;-4.3028,.8318,-.1787;-3.7644,-1.4608,1.3185;-5.195,.432,.8135;-4.9164,-.7115,1.555;2.1133,1.3936,.3561;1.8644,.0226,.3768;2.9075,-.8769,.6013;3.4294,1.8136,.5697;-1.2618,1.5057,1.253;4.2102,-.4331,.8159;4.4711,.9344,.7986;2.5881,-2.3427,.6297;-1.3281,-2.8359,.793;-3.2825,-.3604,-3.0424;-1.7998,-1.2201,-2.5584;-.9934,.0055,-4.4843;-2.0311,1.4106,-4.1246;-4.4784,1.7267,-.764;-3.5622,-2.3334,1.9234;-6.0865,1.0135,1.0118;-5.5957,-1.0272,2.3385;.857,-.3395,.2108;5.0099,-1.1401,.9887;5.467,1.3278,.9574;-2.0753,-3.6305,.6992;-1.1927,-2.5708,1.8454;-.3817,-3.1711,.3797; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flutianil CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 716 A 716 1148 744 109 109 3097.8517142338 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538445785 0.000000 3.163978 0.000000 5.283589 2.907617 0.000000 6.259027 5.677400 6.221578 0.000000 5.016268 5.484754 6.225928 2.170207 0.000000 6.718245 6.450218 6.260692 2.174358 2.177262 0.000000 4.353075 5.044800 7.259287 4.061048 3.730308 5.613353 0.000000 2.599773 4.059533 6.788487 6.083568 5.311994 7.263939 2.702983 0.000000 5.234272 3.663688 5.950425 5.430771 6.090659 7.219299 3.826201 3.896961 0.000000 2.665307 5.067840 7.571931 6.519039 5.305176 7.410041 3.149549 1.472200 5.309846 0.000000 1.842248 4.847062 7.121947 7.136197 5.692007 7.679940 4.373639 2.385354 6.062619 1.520665 0.000000 1.773515 2.738807 5.444215 5.660796 4.938802 6.681607 3.181017 1.363966 3.572818 2.384011 2.586750 0.000000 3.986065 4.783735 7.549162 6.109240 5.741032 7.633164 2.342122 1.432559 3.344823 2.488081 3.726563 2.461890 0.000000 4.729548 5.274670 7.793118 5.181873 5.063611 6.881854 1.359653 2.452814 3.350850 3.212646 4.578243 3.247495 1.406207 0.000000 2.743191 1.779688 4.590532 5.319356 5.087439 6.501189 3.549933 2.468138 2.571891 3.705310 3.935647 1.378677 3.011532 3.564057 0.000000 4.912433 5.489739 8.355007 7.338187 7.111945 8.954940 3.627571 2.441240 3.642620 3.432128 4.537730 3.399195 1.388097 2.427020 3.778202 0.000000 6.094055 6.325889 8.797417 5.761556 6.020770 7.666895 2.445639 3.723740 3.644072 4.479395 5.896271 4.530095 2.414663 1.395079 4.639328 2.790583 0.000000 6.238058 6.505287 9.296502 7.758184 7.822706 9.570718 4.162042 3.720299 3.914973 4.643604 5.867612 4.641810 2.411881 2.806042 4.806327 1.392889 2.425788 0.000000 6.725346 6.861878 9.486708 7.051560 7.339024 8.983803 3.692178 4.203533 3.904620 5.056492 6.430026 5.087624 2.771004 2.413067 5.156019 2.400834 1.394530 1.391080 0.000000 3.741764 1.793347 2.363042 4.309175 4.203344 4.790418 4.915491 4.793560 4.292463 5.577629 5.442148 3.554965 5.473182 5.551919 2.781496 6.462771 6.604568 7.385407 7.435437 0.000000 3.848133 2.828303 3.618311 3.023125 2.867712 3.644934 3.970888 4.518490 4.281956 5.152321 5.271945 3.532182 5.075707 4.854242 3.025923 6.244796 5.896623 7.084700 6.921483 1.393556 0.000000 4.956845 4.110119 4.093085 2.374747 2.372825 2.376649 4.715394 5.712408 5.412288 6.164755 6.285195 4.832736 6.217967 5.784470 4.414018 7.450944 6.735682 8.210288 7.883629 2.417893 1.395578 0.000000 4.807021 2.741115 1.352238 4.904783 4.910796 4.941614 6.236044 6.156395 5.441348 6.872152 6.581212 4.881877 6.868505 6.925346 4.099577 7.830070 7.939274 8.737689 8.774930 1.397898 2.386232 2.740882 0.000000 4.090376 2.705534 5.266426 5.241655 5.520189 6.804070 3.450374 3.037547 1.159665 4.443002 5.028549 2.476579 2.885817 3.163786 1.414070 3.428027 3.881625 4.100690 4.285246 3.494038 3.569393 4.846146 4.750668 0.000000 5.811315 4.608972 3.619584 3.384746 3.523312 2.742554 6.095147 6.901292 6.365097 7.364245 7.300300 5.884081 7.479985 7.122101 5.348883 8.663665 8.056161 9.444823 9.160710 2.818674 2.429607 1.392823 2.391198 5.821703 0.000000 5.744558 4.057478 2.351396 4.562608 4.669427 4.132216 6.751299 7.089631 6.375425 7.672851 7.428858 5.901906 7.760713 7.619060 5.217705 8.828700 8.592415 9.679094 9.560677 2.442497 2.793567 2.400953 1.382232 5.779173 1.392238 0.000000 5.619025 5.311886 5.593259 1.360350 1.361230 1.349178 4.381277 5.982390 5.924729 6.247885 6.600276 5.403653 6.321914 5.612924 5.201040 7.629893 6.450290 8.264943 7.735351 3.776263 2.486425 1.500433 4.241032 5.479114 2.512463 3.783320 0.000000 5.555736 5.958006 7.809766 3.315247 3.414923 5.028784 1.430555 4.131663 4.494155 4.463643 5.652388 4.490320 3.660066 2.396779 4.652612 4.821250 2.846434 5.062802 4.239069 5.470162 4.305394 4.670667 6.655944 4.366379 6.037123 6.917079 3.950569 0.000000 3.629952 5.988856 8.590667 7.378780 6.217661 8.357079 3.697265 2.097277 5.849715 1.091138 2.179585 3.263470 2.667658 3.467236 4.532148 3.265456 4.523350 4.376424 4.891780 6.613712 6.191023 7.201395 7.926113 5.100627 8.428079 8.749178 7.202661 4.965707 0.000000 3.073405 5.376341 7.669838 5.812565 4.476070 6.634678 2.626905 2.107047 5.523610 1.095645 2.177218 2.854865 2.853045 3.082098 4.053507 4.017209 4.352852 5.062176 5.185744 5.535185 4.856582 5.679827 6.806848 4.716601 6.937257 7.432065 5.538768 3.750313 1.780964 0.000000 2.426696 5.568024 7.556132 7.337110 5.640750 7.617419 4.868419 3.323395 6.973922 2.183587 1.088991 3.494105 4.602747 5.273245 4.808600 5.493036 6.595548 6.775080 7.237291 5.916766 5.638984 6.469877 6.955103 5.936324 7.440577 7.657188 6.670416 6.003000 2.730044 2.421150 0.000000 2.426358 5.230973 7.588150 8.124967 6.757744 8.718947 5.189271 2.832177 6.449552 2.176924 1.090824 3.088681 4.087079 5.160013 4.368290 4.589783 6.393478 5.945784 6.714676 6.103540 6.112642 7.208100 7.212205 5.433242 8.170757 8.169635 7.617573 6.535255 2.423528 3.070372 1.783343 0.000000 4.793095 5.489759 8.396816 8.105742 7.743477 9.602654 4.471663 2.634846 4.159779 3.551419 4.366598 3.470356 2.129965 3.397910 3.925018 1.083659 3.873857 2.162902 3.393321 6.694443 6.666052 7.949490 8.019890 3.803110 9.091273 9.119319 8.272700 5.758935 3.313135 4.367813 5.380337 4.169255 0.000000 6.820500 6.929960 9.192965 5.428580 5.923042 7.406271 2.735559 4.605435 4.166182 5.257541 6.682616 5.315838 3.402029 2.156751 5.340799 3.871122 1.080839 3.397866 2.144840 6.968343 6.114778 6.762143 8.240877 4.525456 8.077572 8.745117 6.284910 2.553666 5.350723 4.942802 7.288907 7.275988 4.954387 0.000000 7.036148 7.213382 10.020227 8.785849 8.893856 10.621308 5.244313 4.591406 4.585655 5.491811 6.624615 5.475676 3.393266 3.888699 5.591614 2.152158 3.407150 1.082725 2.154026 8.234704 8.037515 9.199706 9.559636 4.855694 10.399598 10.559995 9.309084 6.124358 5.117252 6.009194 7.560608 6.556402 2.499615 4.290126 0.000000 7.801104 7.785258 10.338456 7.654242 8.130175 9.668510 4.577735 5.287357 4.572452 6.112077 7.503009 6.146417 3.854806 3.388799 6.126631 3.385769 2.140606 2.148375 1.083899 8.319731 7.784795 8.680159 9.625484 5.135747 9.941108 10.371043 8.463180 4.885898 5.894878 6.198784 8.294492 7.773083 4.296246 2.452291 2.483049 0.000000 3.460351 2.994473 4.501812 2.961626 2.665862 3.993895 2.898372 3.615247 3.733660 4.268364 4.624092 2.835269 4.077848 3.795238 2.528459 5.305354 4.882743 6.130631 5.939520 2.145467 1.083318 2.155466 3.373713 2.996731 3.408623 3.876854 2.680497 3.368330 5.264910 3.937305 5.058360 5.495403 5.803917 5.141769 7.119275 6.829131 0.000000 6.747514 5.690051 4.498917 3.591841 3.815088 2.404349 6.802464 7.825319 7.292706 8.199702 8.156062 6.872335 8.370646 7.905549 6.388309 9.590417 8.786277 10.326697 9.951685 3.899954 3.408813 2.153859 3.376055 6.812035 1.081305 2.151706 2.727650 6.563870 9.253172 7.678534 8.203967 9.067874 10.065619 8.705052 11.303421 10.691700 4.300273 0.000000 6.637099 4.867435 2.567671 5.455567 5.609726 4.800135 7.833017 8.114580 7.300066 8.687065 8.355600 6.891691 8.810193 8.692336 6.181306 9.848071 9.650096 10.700468 10.598646 3.407787 3.875460 3.396854 2.130278 6.737622 2.168030 1.082503 4.676336 7.971021 9.767393 8.465168 8.549668 9.058382 10.101088 9.791002 11.557845 11.394551 4.958770 2.510080 0.000000 6.315655 6.968771 8.896462 4.165783 4.190037 5.788524 2.089601 4.670106 5.273627 4.819096 6.132588 5.267653 4.038943 2.716593 5.562692 5.064034 2.818531 5.123424 4.162357 6.550123 5.382461 5.693940 7.743220 5.229664 7.053020 7.981490 4.838518 1.094803 5.113787 4.061720 6.423429 6.977376 6.051060 2.322049 6.144462 4.675230 4.434859 7.515749 9.029881 0.000000 6.065721 5.895837 7.627700 3.048624 3.814761 5.058388 2.086341 4.631495 4.007010 5.231859 6.386665 4.831813 4.009737 2.719075 4.681295 5.034558 2.850077 5.108775 4.172205 5.372529 4.269488 4.607523 6.497253 4.119870 5.900938 6.742479 3.978064 1.093698 5.757086 4.646088 6.836878 7.224638 6.006066 2.382584 6.122993 4.691676 3.442680 6.422878 7.767868 1.793296 0.000000 5.445189 5.964294 7.514322 2.649400 2.423130 4.081079 2.016517 4.513519 5.115957 4.657545 5.651269 4.681764 4.357377 3.262669 4.887448 5.631137 3.904997 6.028120 5.291048 5.202081 3.904419 4.016361 6.277542 4.838348 5.363970 6.370230 3.093292 1.085812 5.293923 3.801239 5.841537 6.633300 6.486833 3.633232 7.103194 5.968189 3.095261 5.793509 7.401412 1.783725 1.779495 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2993,-2.1695,1.9598;.9174,-2.4416,-.9482;3.7718,-2.8301,-1.3427;2.0861,3.0918,-.4492;1.8763,2.3338,1.5735;3.8155,3.0275,.8672;-1.6199,1.691,.4427;-2.312,-.8728,.9466;-1.4208,-.3197,-2.8065;-2.4389,-.6409,2.3949;-1.7311,-1.8099,3.0619;-1.1348,-1.4502,.5706;-3.1132,-.0739,.068;-2.7549,1.2644,-.1724;-.5752,-1.5078,-.688;-4.2438,-.6196,-.5242;-3.5493,2.0373,-1.0196;-5.0335,.1516,-1.3738;-4.6777,1.4745,-1.6152;2.1903,-1.2108,-.6638;1.953,.0819,-.2004;3.0184,.9574,.0141;3.5183,-1.5775,-.9008;-1.0829,-.8481,-1.8311;4.3329,.5695,-.2338;4.5826,-.7192,-.6979;2.7121,2.3439,.4991;-1.1669,3.0235,.1862;-3.4978,-.6002,2.6548;-1.9701,.3152,2.6529;-1.361,-1.5619,4.0556;-2.3676,-2.6941,3.1148;-4.4806,-1.6585,-.3269;-3.2843,3.0616,-1.2409;-5.9052,-.2799,-1.8494;-5.2761,2.0825,-2.2839;.9364,.3993,-.0018;5.1499,1.2571,-.0635;5.5867,-1.068,-.9024;-1.9149,3.7589,.4999;-.9321,3.1562,-.8737;-.2628,3.1451,.7751; 0.2216003 0.1253360 0.1052622 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 NBasis= 716 RedAO= T EigKep= 1.60D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 9.14D-07 NBFU= 710 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= 739 739 739 739 739 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2113.35864158706 -2113.35864158712 -0.000000000056 -2113.35864158703 0.000000000082 -2113.35864159 3 2.107347068833e+03 -1.117562130895e+04 3.857117728874e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600020 LenY= 4245045740 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT2429.700S Tue Feb 7 00:53:24 2023 -88.88429 -88.87668 -24.72435 -24.72096 -24.71836 -24.70570 -19.17510 -14.37976 -14.29505 -10.43980 -10.28500 -10.28226 -10.25576 -10.24208 -10.23354 -10.23345 -10.23248 -10.22836 -10.22478 -10.21702 -10.20739 -10.20680 -10.20347 -10.19980 -10.19475 -10.19307 -10.18968 -10.18461 -7.97030 -7.96178 -5.93416 -5.93038 -5.92595 -5.92413 -5.92173 -5.91558 -1.32671 -1.24564 -1.24132 -1.23519 -1.09050 -1.00852 -0.90389 -0.89688 -0.87985 -0.84797 -0.83238 -0.81065 -0.79623 -0.77384 -0.76419 -0.75537 -0.71983 -0.71560 -0.70111 -0.65673 -0.65345 -0.64587 -0.63403 -0.61916 -0.60534 -0.60431 -0.59989 -0.57576 -0.57279 -0.56377 -0.53955 -0.52966 -0.52314 -0.50849 -0.49316 -0.48860 -0.48665 -0.48447 -0.48363 -0.48263 -0.47229 -0.46274 -0.46113 -0.45555 -0.44654 -0.44466 -0.44000 -0.43602 -0.43124 -0.42527 -0.42459 -0.42300 -0.40396 -0.40362 -0.39543 -0.39415 -0.39057 -0.38240 -0.37986 -0.36727 -0.35681 -0.35321 -0.35022 -0.34420 -0.34088 -0.32519 -0.31346 -0.27996 -0.27416 -0.26836 -0.24433 -0.23820 -0.23015 -0.04743 -0.04215 -0.03929 -0.03574 -0.02232 -0.01571 -0.00914 -0.00171 0.00362 0.00644 0.01012 0.01440 0.02064 0.02503 0.02560 0.02966 0.03507 0.03729 0.04145 0.04418 0.04852 0.05640 0.05699 0.05852 0.06213 0.06355 0.06988 0.07161 0.07710 0.07922 0.08280 0.08663 0.08828 0.09137 0.09523 0.09770 0.10049 0.10294 0.10414 0.10733 0.10974 0.11593 0.11676 0.11766 0.12037 0.12143 0.12780 0.12885 0.12983 0.13233 0.13411 0.13825 0.14043 0.14465 0.14599 0.14897 0.14916 0.15413 0.15605 0.15703 0.16323 0.16492 0.16623 0.17085 0.17396 0.17725 0.17990 0.18187 0.18270 0.18624 0.18925 0.19030 0.19338 0.19453 0.19710 0.20135 0.20323 0.20461 0.20757 0.20926 0.20995 0.21209 0.21599 0.21629 0.22059 0.22351 0.22718 0.22903 0.23176 0.23248 0.23435 0.23922 0.24203 0.24373 0.24518 0.24796 0.25086 0.25252 0.25410 0.25879 0.26005 0.26268 0.26772 0.27187 0.27425 0.27501 0.27758 0.28340 0.28668 0.29025 0.29080 0.29611 0.29977 0.30167 0.30434 0.30974 0.31372 0.31780 0.31940 0.32412 0.32591 0.32993 0.33227 0.33337 0.33616 0.34018 0.34152 0.34633 0.34999 0.35353 0.35703 0.35913 0.36190 0.36656 0.37392 0.37512 0.37858 0.38133 0.38617 0.39223 0.39742 0.39979 0.40511 0.41501 0.42147 0.42553 0.42763 0.43135 0.43504 0.43716 0.44454 0.44694 0.45346 0.45918 0.46552 0.46746 0.47245 0.47748 0.47983 0.49603 0.50295 0.51094 0.51251 0.51463 0.52809 0.52983 0.53346 0.53560 0.54271 0.54943 0.55439 0.55835 0.55938 0.56564 0.56898 0.57298 0.57882 0.58499 0.59399 0.59947 0.60204 0.61393 0.61792 0.62118 0.62641 0.63014 0.63404 0.63881 0.64246 0.64432 0.64685 0.65481 0.66454 0.66853 0.67333 0.68167 0.68440 0.68537 0.68587 0.68970 0.69542 0.70662 0.71108 0.71291 0.71824 0.72033 0.72488 0.73109 0.73522 0.73889 0.74346 0.74890 0.75266 0.75950 0.76238 0.76882 0.77097 0.78134 0.79103 0.79290 0.79901 0.80711 0.81455 0.82217 0.82956 0.83704 0.83973 0.84731 0.84883 0.85646 0.86023 0.87196 0.87578 0.88259 0.88831 0.90153 0.91117 0.91732 0.92180 0.92235 0.93375 0.93933 0.94396 0.94860 0.96034 0.96359 0.96586 0.97501 0.97868 0.98456 0.98799 0.99839 1.00536 1.00985 1.01596 1.02550 1.02884 1.03247 1.04341 1.04929 1.05562 1.06329 1.07075 1.07698 1.08376 1.08426 1.09078 1.10313 1.10880 1.10960 1.11823 1.12440 1.13445 1.14085 1.15641 1.16072 1.17051 1.17233 1.18294 1.19164 1.20117 1.21924 1.23043 1.23641 1.26048 1.26278 1.28325 1.29268 1.32429 1.33110 1.33391 1.35167 1.36335 1.37300 1.38108 1.38962 1.39398 1.39784 1.41294 1.42387 1.43579 1.43987 1.44664 1.45940 1.46971 1.47229 1.47332 1.47787 1.48726 1.49328 1.49758 1.50184 1.50962 1.51611 1.52503 1.53173 1.53522 1.54550 1.54755 1.55509 1.56263 1.56569 1.57376 1.57869 1.58179 1.58439 1.58763 1.58900 1.59899 1.60662 1.61393 1.61849 1.62589 1.62963 1.64735 1.65106 1.65796 1.66631 1.67313 1.67809 1.68861 1.69673 1.70793 1.71562 1.72454 1.72866 1.73454 1.74550 1.74865 1.75612 1.75959 1.76241 1.77125 1.78369 1.79269 1.79994 1.81030 1.82456 1.83276 1.84167 1.85003 1.85788 1.86018 1.86792 1.87585 1.89007 1.89527 1.89896 1.90481 1.91891 1.92541 1.93164 1.93990 1.94368 1.95424 1.95670 1.96044 1.97956 1.98037 1.99966 2.00776 2.01044 2.02045 2.02936 2.03348 2.03991 2.04705 2.05232 2.06550 2.07253 2.08446 2.09823 2.10315 2.10479 2.11200 2.13987 2.14599 2.15283 2.15797 2.16936 2.17120 2.18055 2.18572 2.21196 2.21374 2.22945 2.23357 2.25021 2.26207 2.27916 2.30042 2.31323 2.31687 2.32040 2.33496 2.37317 2.38405 2.42019 2.42704 2.43089 2.45342 2.45862 2.47633 2.50358 2.51279 2.52267 2.53760 2.55618 2.57043 2.58090 2.59515 2.60222 2.62351 2.63868 2.65835 2.66351 2.67842 2.68712 2.69180 2.69996 2.70124 2.71269 2.72432 2.73042 2.73240 2.74419 2.74891 2.75083 2.75725 2.76862 2.79482 2.79961 2.80485 2.81108 2.82715 2.83536 2.84273 2.84963 2.85424 2.86319 2.87026 2.87592 2.89386 2.89957 2.90792 2.91057 2.93386 2.95231 2.96471 2.97985 2.99313 3.00480 3.03316 3.04661 3.05884 3.06710 3.07472 3.10695 3.11950 3.12515 3.13067 3.13467 3.15434 3.17754 3.18911 3.19849 3.21674 3.25072 3.25474 3.26533 3.31151 3.33543 3.35545 3.37249 3.39289 3.41644 3.42758 3.50761 3.51125 3.54140 3.55213 3.58165 3.59182 3.65056 3.65905 3.66835 3.70499 3.70848 3.74344 3.74589 3.76252 3.76768 3.77588 3.78176 3.78573 3.79149 3.81953 3.83940 3.85797 3.89221 3.90293 3.92454 3.93141 3.97083 3.97308 3.99367 4.02993 4.04922 4.05394 4.09749 4.10030 4.10746 4.13315 4.13703 4.14905 4.15745 4.16463 4.20040 4.21084 4.23078 4.23681 4.69960 4.71280 4.83409 4.84512 4.86105 4.86661 4.90619 4.94275 5.03737 5.10667 5.49530 5.79748 6.30605 6.32783 6.35571 6.38043 6.39709 6.40961 6.46537 6.48012 6.49358 6.71344 6.74153 6.76085 7.99134 8.06892 17.34293 17.40525 17.48142 17.51191 17.56644 17.59440 23.47127 23.58864 23.61050 23.65769 23.82862 23.87750 23.88881 23.93555 23.93854 23.94529 23.96269 24.03053 24.03537 24.05775 24.07230 24.08649 24.16078 24.18470 24.48834 35.58718 35.91124 49.97923 66.74847 66.77178 66.79511 66.82627 189.17191 189.26169 1-A. Mulliken charges: 1 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 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.321246 -0.084624 -0.154061 -0.060875 -0.080502 -0.133043 -0.053096 0.677814 -0.184197 -0.026128 -0.554593 0.377418 -0.128017 0.161732 0.875382 -0.084261 -0.419981 -0.210430 -0.343948 0.108019 -0.249542 0.153993 -0.256151 -0.976529 -0.445867 -0.069357 0.442285 -0.282120 0.179405 0.185130 0.211993 0.219904 0.127153 0.130463 0.127957 0.130633 0.210068 0.148526 0.143549 0.146782 0.177567 0.182795 -0.00000 -2.6383 1.1355 5.3105 6.0375 -153.2297 -175.5195 -179.4465 0.2462 -8.3310 -9.5480 16.1689 -6.1209 -10.0480 0.2462 -8.3310 -9.5480 78.9309 76.1348 103.7352 -39.9621 5.7075 -14.0028 1.2454 4.0107 9.1843 11.2924 -7592.9144 -3613.9292 -2120.3502 121.1501 84.7098 28.9516 -0.8466 -135.2535 -36.2435 -2013.4907 -1696.2449 -930.5584 -78.1587 23.4914 29.8291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2023-02-07T00:00:00.000 0 Wavefunction flutianil CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.3586416 RMSD=4.859e-10 Dipole=-0.8684349,-1.177704,-1.8710978 Quadrupole=10.7993496,-9.8275901,-0.9717594,2.5661965,7.0528848,-5.9914467 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.0952705154 1.3350865462 -2.6637527156 0 0.8720949203 2.6503984628 0.0463981422 0 3.6945433048 3.1393725943 0.5453237964 0 1.8511673075 -2.6854809653 1.7205181678 0 1.8507979817 -2.7235103027 -0.4493556457 0 3.690420114 -3.1205167446 0.6454708944 0 -1.7015639993 -1.6884738239 0.0245864477 0 -2.2406589554 0.5143301642 -1.4461778966 0 -1.7052786159 1.3752653626 2.3165951626 0 -2.2496496906 -0.2333359355 -2.7143611474 0 -1.4385492785 0.6039396542 -3.6908388001 0 -1.0782193274 1.1823742282 -1.1954726293 0 -3.1480621267 0.0995856588 -0.4181545336 0 -2.8676340243 -1.0586553923 0.328340986 0 -0.6290969436 1.6955122212 0.0027463729 0 -4.3027691596 0.831782269 -0.1786700089 0 -3.7643536468 -1.4608021343 1.3185008928 0 -5.1949590433 0.4320130103 0.8134594555 0 -4.9164373269 -0.7114889109 1.5550333252 0 2.1132884467 1.3935761967 0.3561225989 0 1.8644101468 0.0225804114 0.376824657 0 2.9075359086 -0.8769482883 0.6012697779 0 3.429365537 1.8136155136 0.569728647 0 -1.2618080466 1.5056764519 1.2530399934 0 4.2101625976 -0.433062626 0.8159413142 0 4.4710763972 0.9343986626 0.7985986977 0 2.5881251639 -2.3427138764 0.6296675638 0 -1.3281342177 -2.835893632 0.7930045183 0 -3.2825203026 -0.3603798445 -3.042416822 0 -1.7998385585 -1.2201348309 -2.5583636665 0 -0.9933866993 0.0055260281 -4.4843326424 0 -2.0310821144 1.4105564952 -4.1246255406 0 -4.4783620571 1.7266747225 -0.764034276 0 -3.5621851448 -2.3334205595 1.9233794127 0 -6.0864696351 1.013539936 1.0117762194 0 -5.5956765487 -1.0271592204 2.3385027217 0 0.8569943169 -0.3395217979 0.2107750968 0 5.0098698732 -1.1400696353 0.9886552237 0 5.4669732213 1.3278403361 0.9573629716 0 -2.0753404007 -3.6305471197 0.6991790131 0 -1.1927379601 -2.5707984142 1.8454151673 0 -0.3816794782 -3.1710951873 0.3796624743 Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H14F4N2OS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0953,1.3351,-2.6638;.8721,2.6504,.0464;3.6945,3.1394,.5453;1.8512,-2.6855,1.7205;1.8508,-2.7235,-.4494;3.6904,-3.1205,.6455;-1.7016,-1.6885,.0246;-2.2407,.5143,-1.4462;-1.7053,1.3753,2.3166;-2.2496,-.2333,-2.7144;-1.4385,.6039,-3.6908;-1.0782,1.1824,-1.1955;-3.1481,.0996,-.4182;-2.8676,-1.0587,.3283;-.6291,1.6955,.0027;-4.3028,.8318,-.1787;-3.7644,-1.4608,1.3185;-5.195,.432,.8135;-4.9164,-.7115,1.555;2.1133,1.3936,.3561;1.8644,.0226,.3768;2.9075,-.8769,.6013;3.4294,1.8136,.5697;-1.2618,1.5057,1.253;4.2102,-.4331,.8159;4.4711,.9344,.7986;2.5881,-2.3427,.6297;-1.3281,-2.8359,.793;-3.2825,-.3604,-3.0424;-1.7998,-1.2201,-2.5584;-.9934,.0055,-4.4843;-2.0311,1.4106,-4.1246;-4.4784,1.7267,-.764;-3.5622,-2.3334,1.9234;-6.0865,1.0135,1.0118;-5.5957,-1.0272,2.3385;.857,-.3395,.2108;5.0099,-1.1401,.9887;5.467,1.3278,.9574;-2.0753,-3.6305,.6992;-1.1927,-2.5708,1.8454;-.3817,-3.1711,.3797; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flutianil CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 716 A 716 1148 744 109 109 3097.8517142338 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538445785 0.000000 3.163978 0.000000 5.283589 2.907617 0.000000 6.259027 5.677400 6.221578 0.000000 5.016268 5.484754 6.225928 2.170207 0.000000 6.718245 6.450218 6.260692 2.174358 2.177262 0.000000 4.353075 5.044800 7.259287 4.061048 3.730308 5.613353 0.000000 2.599773 4.059533 6.788487 6.083568 5.311994 7.263939 2.702983 0.000000 5.234272 3.663688 5.950425 5.430771 6.090659 7.219299 3.826201 3.896961 0.000000 2.665307 5.067840 7.571931 6.519039 5.305176 7.410041 3.149549 1.472200 5.309846 0.000000 1.842248 4.847062 7.121947 7.136197 5.692007 7.679940 4.373639 2.385354 6.062619 1.520665 0.000000 1.773515 2.738807 5.444215 5.660796 4.938802 6.681607 3.181017 1.363966 3.572818 2.384011 2.586750 0.000000 3.986065 4.783735 7.549162 6.109240 5.741032 7.633164 2.342122 1.432559 3.344823 2.488081 3.726563 2.461890 0.000000 4.729548 5.274670 7.793118 5.181873 5.063611 6.881854 1.359653 2.452814 3.350850 3.212646 4.578243 3.247495 1.406207 0.000000 2.743191 1.779688 4.590532 5.319356 5.087439 6.501189 3.549933 2.468138 2.571891 3.705310 3.935647 1.378677 3.011532 3.564057 0.000000 4.912433 5.489739 8.355007 7.338187 7.111945 8.954940 3.627571 2.441240 3.642620 3.432128 4.537730 3.399195 1.388097 2.427020 3.778202 0.000000 6.094055 6.325889 8.797417 5.761556 6.020770 7.666895 2.445639 3.723740 3.644072 4.479395 5.896271 4.530095 2.414663 1.395079 4.639328 2.790583 0.000000 6.238058 6.505287 9.296502 7.758184 7.822706 9.570718 4.162042 3.720299 3.914973 4.643604 5.867612 4.641810 2.411881 2.806042 4.806327 1.392889 2.425788 0.000000 6.725346 6.861878 9.486708 7.051560 7.339024 8.983803 3.692178 4.203533 3.904620 5.056492 6.430026 5.087624 2.771004 2.413067 5.156019 2.400834 1.394530 1.391080 0.000000 3.741764 1.793347 2.363042 4.309175 4.203344 4.790418 4.915491 4.793560 4.292463 5.577629 5.442148 3.554965 5.473182 5.551919 2.781496 6.462771 6.604568 7.385407 7.435437 0.000000 3.848133 2.828303 3.618311 3.023125 2.867712 3.644934 3.970888 4.518490 4.281956 5.152321 5.271945 3.532182 5.075707 4.854242 3.025923 6.244796 5.896623 7.084700 6.921483 1.393556 0.000000 4.956845 4.110119 4.093085 2.374747 2.372825 2.376649 4.715394 5.712408 5.412288 6.164755 6.285195 4.832736 6.217967 5.784470 4.414018 7.450944 6.735682 8.210288 7.883629 2.417893 1.395578 0.000000 4.807021 2.741115 1.352238 4.904783 4.910796 4.941614 6.236044 6.156395 5.441348 6.872152 6.581212 4.881877 6.868505 6.925346 4.099577 7.830070 7.939274 8.737689 8.774930 1.397898 2.386232 2.740882 0.000000 4.090376 2.705534 5.266426 5.241655 5.520189 6.804070 3.450374 3.037547 1.159665 4.443002 5.028549 2.476579 2.885817 3.163786 1.414070 3.428027 3.881625 4.100690 4.285246 3.494038 3.569393 4.846146 4.750668 0.000000 5.811315 4.608972 3.619584 3.384746 3.523312 2.742554 6.095147 6.901292 6.365097 7.364245 7.300300 5.884081 7.479985 7.122101 5.348883 8.663665 8.056161 9.444823 9.160710 2.818674 2.429607 1.392823 2.391198 5.821703 0.000000 5.744558 4.057478 2.351396 4.562608 4.669427 4.132216 6.751299 7.089631 6.375425 7.672851 7.428858 5.901906 7.760713 7.619060 5.217705 8.828700 8.592415 9.679094 9.560677 2.442497 2.793567 2.400953 1.382232 5.779173 1.392238 0.000000 5.619025 5.311886 5.593259 1.360350 1.361230 1.349178 4.381277 5.982390 5.924729 6.247885 6.600276 5.403653 6.321914 5.612924 5.201040 7.629893 6.450290 8.264943 7.735351 3.776263 2.486425 1.500433 4.241032 5.479114 2.512463 3.783320 0.000000 5.555736 5.958006 7.809766 3.315247 3.414923 5.028784 1.430555 4.131663 4.494155 4.463643 5.652388 4.490320 3.660066 2.396779 4.652612 4.821250 2.846434 5.062802 4.239069 5.470162 4.305394 4.670667 6.655944 4.366379 6.037123 6.917079 3.950569 0.000000 3.629952 5.988856 8.590667 7.378780 6.217661 8.357079 3.697265 2.097277 5.849715 1.091138 2.179585 3.263470 2.667658 3.467236 4.532148 3.265456 4.523350 4.376424 4.891780 6.613712 6.191023 7.201395 7.926113 5.100627 8.428079 8.749178 7.202661 4.965707 0.000000 3.073405 5.376341 7.669838 5.812565 4.476070 6.634678 2.626905 2.107047 5.523610 1.095645 2.177218 2.854865 2.853045 3.082098 4.053507 4.017209 4.352852 5.062176 5.185744 5.535185 4.856582 5.679827 6.806848 4.716601 6.937257 7.432065 5.538768 3.750313 1.780964 0.000000 2.426696 5.568024 7.556132 7.337110 5.640750 7.617419 4.868419 3.323395 6.973922 2.183587 1.088991 3.494105 4.602747 5.273245 4.808600 5.493036 6.595548 6.775080 7.237291 5.916766 5.638984 6.469877 6.955103 5.936324 7.440577 7.657188 6.670416 6.003000 2.730044 2.421150 0.000000 2.426358 5.230973 7.588150 8.124967 6.757744 8.718947 5.189271 2.832177 6.449552 2.176924 1.090824 3.088681 4.087079 5.160013 4.368290 4.589783 6.393478 5.945784 6.714676 6.103540 6.112642 7.208100 7.212205 5.433242 8.170757 8.169635 7.617573 6.535255 2.423528 3.070372 1.783343 0.000000 4.793095 5.489759 8.396816 8.105742 7.743477 9.602654 4.471663 2.634846 4.159779 3.551419 4.366598 3.470356 2.129965 3.397910 3.925018 1.083659 3.873857 2.162902 3.393321 6.694443 6.666052 7.949490 8.019890 3.803110 9.091273 9.119319 8.272700 5.758935 3.313135 4.367813 5.380337 4.169255 0.000000 6.820500 6.929960 9.192965 5.428580 5.923042 7.406271 2.735559 4.605435 4.166182 5.257541 6.682616 5.315838 3.402029 2.156751 5.340799 3.871122 1.080839 3.397866 2.144840 6.968343 6.114778 6.762143 8.240877 4.525456 8.077572 8.745117 6.284910 2.553666 5.350723 4.942802 7.288907 7.275988 4.954387 0.000000 7.036148 7.213382 10.020227 8.785849 8.893856 10.621308 5.244313 4.591406 4.585655 5.491811 6.624615 5.475676 3.393266 3.888699 5.591614 2.152158 3.407150 1.082725 2.154026 8.234704 8.037515 9.199706 9.559636 4.855694 10.399598 10.559995 9.309084 6.124358 5.117252 6.009194 7.560608 6.556402 2.499615 4.290126 0.000000 7.801104 7.785258 10.338456 7.654242 8.130175 9.668510 4.577735 5.287357 4.572452 6.112077 7.503009 6.146417 3.854806 3.388799 6.126631 3.385769 2.140606 2.148375 1.083899 8.319731 7.784795 8.680159 9.625484 5.135747 9.941108 10.371043 8.463180 4.885898 5.894878 6.198784 8.294492 7.773083 4.296246 2.452291 2.483049 0.000000 3.460351 2.994473 4.501812 2.961626 2.665862 3.993895 2.898372 3.615247 3.733660 4.268364 4.624092 2.835269 4.077848 3.795238 2.528459 5.305354 4.882743 6.130631 5.939520 2.145467 1.083318 2.155466 3.373713 2.996731 3.408623 3.876854 2.680497 3.368330 5.264910 3.937305 5.058360 5.495403 5.803917 5.141769 7.119275 6.829131 0.000000 6.747514 5.690051 4.498917 3.591841 3.815088 2.404349 6.802464 7.825319 7.292706 8.199702 8.156062 6.872335 8.370646 7.905549 6.388309 9.590417 8.786277 10.326697 9.951685 3.899954 3.408813 2.153859 3.376055 6.812035 1.081305 2.151706 2.727650 6.563870 9.253172 7.678534 8.203967 9.067874 10.065619 8.705052 11.303421 10.691700 4.300273 0.000000 6.637099 4.867435 2.567671 5.455567 5.609726 4.800135 7.833017 8.114580 7.300066 8.687065 8.355600 6.891691 8.810193 8.692336 6.181306 9.848071 9.650096 10.700468 10.598646 3.407787 3.875460 3.396854 2.130278 6.737622 2.168030 1.082503 4.676336 7.971021 9.767393 8.465168 8.549668 9.058382 10.101088 9.791002 11.557845 11.394551 4.958770 2.510080 0.000000 6.315655 6.968771 8.896462 4.165783 4.190037 5.788524 2.089601 4.670106 5.273627 4.819096 6.132588 5.267653 4.038943 2.716593 5.562692 5.064034 2.818531 5.123424 4.162357 6.550123 5.382461 5.693940 7.743220 5.229664 7.053020 7.981490 4.838518 1.094803 5.113787 4.061720 6.423429 6.977376 6.051060 2.322049 6.144462 4.675230 4.434859 7.515749 9.029881 0.000000 6.065721 5.895837 7.627700 3.048624 3.814761 5.058388 2.086341 4.631495 4.007010 5.231859 6.386665 4.831813 4.009737 2.719075 4.681295 5.034558 2.850077 5.108775 4.172205 5.372529 4.269488 4.607523 6.497253 4.119870 5.900938 6.742479 3.978064 1.093698 5.757086 4.646088 6.836878 7.224638 6.006066 2.382584 6.122993 4.691676 3.442680 6.422878 7.767868 1.793296 0.000000 5.445189 5.964294 7.514322 2.649400 2.423130 4.081079 2.016517 4.513519 5.115957 4.657545 5.651269 4.681764 4.357377 3.262669 4.887448 5.631137 3.904997 6.028120 5.291048 5.202081 3.904419 4.016361 6.277542 4.838348 5.363970 6.370230 3.093292 1.085812 5.293923 3.801239 5.841537 6.633300 6.486833 3.633232 7.103194 5.968189 3.095261 5.793509 7.401412 1.783725 1.779495 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2993,-2.1695,1.9598;.9174,-2.4416,-.9482;3.7718,-2.8301,-1.3427;2.0861,3.0918,-.4492;1.8763,2.3338,1.5735;3.8155,3.0275,.8672;-1.6199,1.691,.4427;-2.312,-.8728,.9466;-1.4208,-.3197,-2.8065;-2.4389,-.6409,2.3949;-1.7311,-1.8099,3.0619;-1.1348,-1.4502,.5706;-3.1132,-.0739,.068;-2.7549,1.2644,-.1724;-.5752,-1.5078,-.688;-4.2438,-.6196,-.5242;-3.5493,2.0373,-1.0196;-5.0335,.1516,-1.3738;-4.6777,1.4745,-1.6152;2.1903,-1.2108,-.6638;1.953,.0819,-.2004;3.0184,.9574,.0141;3.5183,-1.5775,-.9008;-1.0829,-.8481,-1.8311;4.3329,.5695,-.2338;4.5826,-.7192,-.6979;2.7121,2.3439,.4991;-1.1669,3.0235,.1862;-3.4978,-.6002,2.6548;-1.9701,.3152,2.6529;-1.361,-1.5619,4.0556;-2.3676,-2.6941,3.1148;-4.4806,-1.6585,-.3269;-3.2843,3.0616,-1.2409;-5.9052,-.2799,-1.8494;-5.2761,2.0825,-2.2839;.9364,.3993,-.0018;5.1499,1.2571,-.0635;5.5867,-1.068,-.9024;-1.9149,3.7589,.4999;-.9321,3.1562,-.8737;-.2628,3.1451,.7751; 0.2216003 0.1253360 0.1052622 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 NBasis= 716 RedAO= T EigKep= 1.60D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 9.14D-07 NBFU= 710 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= 739 739 739 739 739 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2113.35864158706 -2113.35864158722 -0.000000000164 -2113.35864158702 0.000000000199 -2113.35864159 3 2.107347068833e+03 -1.117562130895e+04 3.857117728874e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600020 LenY= 4245045740 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 1 Singlet-A 4.2336 292.85 0.0040 0.000 109 110 0.53126 109 111 -0.41079 109 113 -0.10210 -2113.20305823 2 Singlet-A 4.3651 284.04 0.0121 0.000 108 110 0.46311 108 112 -0.19359 109 110 -0.27082 109 111 -0.36356 109 113 -0.11318 3 Singlet-A 4.4392 279.29 0.0005 0.000 108 110 0.33691 108 111 0.12942 108 112 -0.13225 108 113 0.10317 109 110 0.27664 109 111 0.17941 109 112 0.46376 4 Singlet-A 4.5497 272.51 0.0611 0.000 108 110 0.34397 108 111 -0.18695 108 112 0.32987 109 110 0.14800 109 111 0.28662 109 112 -0.24189 109 113 -0.19762 5 Singlet-A 4.5931 269.93 0.0026 0.000 108 111 -0.14382 108 112 0.31075 109 111 -0.16550 109 113 0.57141 6 Singlet-A 4.7000 263.80 0.0117 0.000 107 110 0.49089 107 111 0.17600 107 112 -0.34399 108 111 0.13934 108 112 -0.12034 109 112 -0.16669 109 113 0.10848 7 Singlet-A 4.7542 260.79 0.0345 0.000 107 110 -0.15313 108 111 0.56147 108 112 0.18139 108 113 0.14701 108 114 -0.10104 109 112 -0.15586 109 114 0.12215 8 Singlet-A 4.7824 259.25 0.1956 0.000 107 110 0.23496 107 111 -0.23849 107 112 -0.18026 107 113 -0.15266 108 111 0.10700 108 112 0.32082 108 113 -0.19094 109 110 -0.10274 109 111 -0.14538 109 112 0.27424 109 113 -0.17798 9 Singlet-A 4.8468 255.81 0.0170 0.000 107 111 0.24975 107 113 0.13350 108 114 0.13404 109 112 0.14834 109 114 0.53021 109 115 0.14677 109 116 -0.13689 10 Singlet-A 4.8803 254.05 0.1110 0.000 105 115 -0.12746 107 111 0.44216 107 113 0.21411 108 112 0.17852 109 111 -0.13685 109 112 0.15791 109 114 -0.26238 109 116 0.13233 PT63731.300S Tue Feb 7 01:37:50 2023 -88.88429 -88.87668 -24.72435 -24.72096 -24.71836 -24.70570 -19.17510 -14.37976 -14.29505 -10.43980 -10.28500 -10.28226 -10.25576 -10.24208 -10.23354 -10.23345 -10.23248 -10.22836 -10.22478 -10.21702 -10.20739 -10.20680 -10.20347 -10.19980 -10.19475 -10.19307 -10.18968 -10.18461 -7.97030 -7.96178 -5.93416 -5.93038 -5.92595 -5.92413 -5.92173 -5.91558 -1.32671 -1.24564 -1.24132 -1.23519 -1.09050 -1.00852 -0.90389 -0.89688 -0.87985 -0.84797 -0.83238 -0.81065 -0.79623 -0.77384 -0.76419 -0.75537 -0.71983 -0.71560 -0.70111 -0.65673 -0.65345 -0.64587 -0.63403 -0.61916 -0.60534 -0.60431 -0.59989 -0.57576 -0.57279 -0.56377 -0.53955 -0.52966 -0.52314 -0.50849 -0.49316 -0.48860 -0.48665 -0.48447 -0.48363 -0.48263 -0.47229 -0.46274 -0.46113 -0.45555 -0.44654 -0.44466 -0.44000 -0.43602 -0.43124 -0.42527 -0.42459 -0.42300 -0.40396 -0.40362 -0.39543 -0.39415 -0.39057 -0.38240 -0.37986 -0.36727 -0.35681 -0.35321 -0.35022 -0.34420 -0.34088 -0.32519 -0.31346 -0.27996 -0.27416 -0.26836 -0.24433 -0.23820 -0.23015 -0.04743 -0.04215 -0.03929 -0.03574 -0.02232 -0.01571 -0.00914 -0.00171 0.00362 0.00644 0.01012 0.01440 0.02064 0.02503 0.02560 0.02966 0.03507 0.03729 0.04145 0.04418 0.04852 0.05640 0.05699 0.05852 0.06213 0.06355 0.06988 0.07161 0.07710 0.07922 0.08280 0.08663 0.08828 0.09137 0.09523 0.09770 0.10049 0.10294 0.10414 0.10733 0.10974 0.11593 0.11676 0.11766 0.12037 0.12143 0.12780 0.12885 0.12983 0.13233 0.13411 0.13825 0.14043 0.14465 0.14599 0.14897 0.14916 0.15413 0.15605 0.15703 0.16323 0.16492 0.16623 0.17085 0.17396 0.17725 0.17990 0.18187 0.18270 0.18624 0.18925 0.19030 0.19338 0.19453 0.19710 0.20135 0.20323 0.20461 0.20757 0.20926 0.20995 0.21209 0.21599 0.21629 0.22059 0.22351 0.22718 0.22903 0.23176 0.23248 0.23435 0.23922 0.24203 0.24373 0.24518 0.24796 0.25086 0.25252 0.25410 0.25879 0.26005 0.26268 0.26772 0.27187 0.27425 0.27501 0.27758 0.28340 0.28668 0.29025 0.29080 0.29611 0.29977 0.30167 0.30434 0.30974 0.31372 0.31780 0.31940 0.32412 0.32591 0.32993 0.33227 0.33337 0.33616 0.34018 0.34152 0.34633 0.34999 0.35353 0.35703 0.35913 0.36190 0.36656 0.37392 0.37512 0.37858 0.38133 0.38617 0.39223 0.39742 0.39979 0.40511 0.41501 0.42147 0.42553 0.42763 0.43135 0.43504 0.43716 0.44454 0.44694 0.45346 0.45918 0.46552 0.46746 0.47245 0.47748 0.47983 0.49603 0.50295 0.51094 0.51251 0.51463 0.52809 0.52983 0.53346 0.53560 0.54271 0.54943 0.55439 0.55835 0.55938 0.56564 0.56898 0.57298 0.57882 0.58499 0.59399 0.59947 0.60204 0.61393 0.61792 0.62118 0.62641 0.63014 0.63404 0.63881 0.64246 0.64432 0.64685 0.65481 0.66454 0.66853 0.67333 0.68167 0.68440 0.68537 0.68587 0.68970 0.69542 0.70662 0.71108 0.71291 0.71824 0.72033 0.72488 0.73109 0.73522 0.73889 0.74346 0.74890 0.75266 0.75950 0.76238 0.76882 0.77097 0.78134 0.79103 0.79290 0.79901 0.80711 0.81455 0.82217 0.82956 0.83704 0.83973 0.84731 0.84883 0.85646 0.86023 0.87196 0.87578 0.88259 0.88831 0.90153 0.91117 0.91732 0.92180 0.92235 0.93375 0.93933 0.94396 0.94860 0.96034 0.96359 0.96586 0.97501 0.97868 0.98456 0.98799 0.99839 1.00536 1.00985 1.01596 1.02550 1.02884 1.03247 1.04341 1.04929 1.05562 1.06329 1.07075 1.07698 1.08376 1.08426 1.09078 1.10313 1.10880 1.10960 1.11823 1.12440 1.13445 1.14085 1.15641 1.16072 1.17051 1.17233 1.18294 1.19164 1.20117 1.21924 1.23043 1.23641 1.26048 1.26278 1.28325 1.29268 1.32429 1.33110 1.33391 1.35167 1.36335 1.37300 1.38108 1.38962 1.39398 1.39784 1.41294 1.42387 1.43579 1.43987 1.44664 1.45940 1.46971 1.47229 1.47332 1.47787 1.48726 1.49328 1.49758 1.50184 1.50962 1.51611 1.52503 1.53173 1.53522 1.54550 1.54755 1.55509 1.56263 1.56569 1.57376 1.57869 1.58179 1.58439 1.58763 1.58900 1.59899 1.60662 1.61393 1.61849 1.62589 1.62963 1.64735 1.65106 1.65796 1.66631 1.67313 1.67809 1.68861 1.69673 1.70793 1.71562 1.72454 1.72866 1.73454 1.74550 1.74865 1.75612 1.75959 1.76241 1.77125 1.78369 1.79269 1.79994 1.81030 1.82456 1.83276 1.84167 1.85003 1.85788 1.86018 1.86792 1.87585 1.89007 1.89527 1.89896 1.90481 1.91891 1.92541 1.93164 1.93990 1.94368 1.95424 1.95670 1.96044 1.97956 1.98037 1.99966 2.00776 2.01044 2.02045 2.02936 2.03348 2.03991 2.04705 2.05232 2.06550 2.07253 2.08446 2.09823 2.10315 2.10479 2.11200 2.13987 2.14599 2.15283 2.15797 2.16936 2.17120 2.18055 2.18572 2.21196 2.21374 2.22945 2.23357 2.25021 2.26207 2.27916 2.30042 2.31323 2.31687 2.32040 2.33496 2.37317 2.38405 2.42019 2.42704 2.43089 2.45342 2.45862 2.47633 2.50358 2.51279 2.52267 2.53760 2.55618 2.57043 2.58090 2.59515 2.60222 2.62351 2.63868 2.65835 2.66351 2.67842 2.68712 2.69180 2.69996 2.70124 2.71269 2.72432 2.73042 2.73240 2.74419 2.74891 2.75083 2.75725 2.76862 2.79482 2.79961 2.80485 2.81108 2.82715 2.83536 2.84273 2.84963 2.85424 2.86319 2.87026 2.87592 2.89386 2.89957 2.90792 2.91057 2.93386 2.95231 2.96471 2.97985 2.99313 3.00480 3.03316 3.04661 3.05884 3.06710 3.07472 3.10695 3.11950 3.12515 3.13067 3.13467 3.15434 3.17754 3.18911 3.19849 3.21674 3.25072 3.25474 3.26533 3.31151 3.33543 3.35545 3.37249 3.39289 3.41644 3.42758 3.50761 3.51125 3.54140 3.55213 3.58165 3.59182 3.65056 3.65905 3.66835 3.70499 3.70848 3.74344 3.74589 3.76252 3.76768 3.77588 3.78176 3.78573 3.79149 3.81953 3.83940 3.85797 3.89221 3.90293 3.92454 3.93141 3.97083 3.97308 3.99367 4.02993 4.04922 4.05394 4.09749 4.10030 4.10746 4.13315 4.13703 4.14905 4.15745 4.16463 4.20040 4.21084 4.23078 4.23681 4.69960 4.71280 4.83409 4.84512 4.86105 4.86661 4.90619 4.94275 5.03737 5.10667 5.49530 5.79748 6.30605 6.32783 6.35571 6.38043 6.39709 6.40961 6.46537 6.48012 6.49358 6.71344 6.74153 6.76085 7.99134 8.06892 17.34293 17.40525 17.48142 17.51191 17.56644 17.59440 23.47127 23.58864 23.61050 23.65769 23.82862 23.87750 23.88881 23.93555 23.93854 23.94529 23.96269 24.03053 24.03537 24.05775 24.07230 24.08649 24.16078 24.18470 24.48834 35.58718 35.91124 49.97923 66.74847 66.77178 66.79511 66.82627 189.17191 189.26169 1-A. Mulliken charges: 1 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 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.321246 -0.084624 -0.154061 -0.060875 -0.080502 -0.133043 -0.053096 0.677814 -0.184197 -0.026128 -0.554593 0.377418 -0.128017 0.161732 0.875382 -0.084261 -0.419981 -0.210430 -0.343948 0.108019 -0.249542 0.153993 -0.256151 -0.976529 -0.445867 -0.069357 0.442285 -0.282120 0.179405 0.185130 0.211993 0.219904 0.127153 0.130463 0.127957 0.130633 0.210068 0.148526 0.143549 0.146782 0.177567 0.182795 -0.00000 -2.6383 1.1355 5.3105 6.0375 -153.2297 -175.5195 -179.4465 0.2462 -8.3310 -9.5480 16.1689 -6.1209 -10.0480 0.2462 -8.3310 -9.5480 78.9309 76.1348 103.7352 -39.9621 5.7075 -14.0028 1.2454 4.0107 9.1843 11.2924 -7592.9144 -3613.9292 -2120.3502 121.1501 84.7098 28.9516 -0.8466 -135.2535 -36.2435 -2013.4907 -1696.2449 -930.5584 -78.1587 23.4914 29.8291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2023-02-07T00:00:00.000 0 Electronic spectrum flutianil CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.3586416 RMSD=5.156e-10 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.0952705154 1.3350865462 -2.6637527156 0 0.8720949203 2.6503984628 0.0463981422 0 3.6945433048 3.1393725943 0.5453237964 0 1.8511673075 -2.6854809653 1.7205181678 0 1.8507979817 -2.7235103027 -0.4493556457 0 3.690420114 -3.1205167446 0.6454708944 0 -1.7015639993 -1.6884738239 0.0245864477 0 -2.2406589554 0.5143301642 -1.4461778966 0 -1.7052786159 1.3752653626 2.3165951626 0 -2.2496496906 -0.2333359355 -2.7143611474 0 -1.4385492785 0.6039396542 -3.6908388001 0 -1.0782193274 1.1823742282 -1.1954726293 0 -3.1480621267 0.0995856588 -0.4181545336 0 -2.8676340243 -1.0586553923 0.328340986 0 -0.6290969436 1.6955122212 0.0027463729 0 -4.3027691596 0.831782269 -0.1786700089 0 -3.7643536468 -1.4608021343 1.3185008928 0 -5.1949590433 0.4320130103 0.8134594555 0 -4.9164373269 -0.7114889109 1.5550333252 0 2.1132884467 1.3935761967 0.3561225989 0 1.8644101468 0.0225804114 0.376824657 0 2.9075359086 -0.8769482883 0.6012697779 0 3.429365537 1.8136155136 0.569728647 0 -1.2618080466 1.5056764519 1.2530399934 0 4.2101625976 -0.433062626 0.8159413142 0 4.4710763972 0.9343986626 0.7985986977 0 2.5881251639 -2.3427138764 0.6296675638 0 -1.3281342177 -2.835893632 0.7930045183 0 -3.2825203026 -0.3603798445 -3.042416822 0 -1.7998385585 -1.2201348309 -2.5583636665 0 -0.9933866993 0.0055260281 -4.4843326424 0 -2.0310821144 1.4105564952 -4.1246255406 0 -4.4783620571 1.7266747225 -0.764034276 0 -3.5621851448 -2.3334205595 1.9233794127 0 -6.0864696351 1.013539936 1.0117762194 0 -5.5956765487 -1.0271592204 2.3385027217 0 0.8569943169 -0.3395217979 0.2107750968 0 5.0098698732 -1.1400696353 0.9886552237 0 5.4669732213 1.3278403361 0.9573629716 0 -2.0753404007 -3.6305471197 0.6991790131 0 -1.1927379601 -2.5707984142 1.8454151673 0 -0.3816794782 -3.1710951873 0.3796624743 Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H14F4N2OS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0953,1.3351,-2.6638;.8721,2.6504,.0464;3.6945,3.1394,.5453;1.8512,-2.6855,1.7205;1.8508,-2.7235,-.4494;3.6904,-3.1205,.6455;-1.7016,-1.6885,.0246;-2.2407,.5143,-1.4462;-1.7053,1.3753,2.3166;-2.2496,-.2333,-2.7144;-1.4385,.6039,-3.6908;-1.0782,1.1824,-1.1955;-3.1481,.0996,-.4182;-2.8676,-1.0587,.3283;-.6291,1.6955,.0027;-4.3028,.8318,-.1787;-3.7644,-1.4608,1.3185;-5.195,.432,.8135;-4.9164,-.7115,1.555;2.1133,1.3936,.3561;1.8644,.0226,.3768;2.9075,-.8769,.6013;3.4294,1.8136,.5697;-1.2618,1.5057,1.253;4.2102,-.4331,.8159;4.4711,.9344,.7986;2.5881,-2.3427,.6297;-1.3281,-2.8359,.793;-3.2825,-.3604,-3.0424;-1.7998,-1.2201,-2.5584;-.9934,.0055,-4.4843;-2.0311,1.4106,-4.1246;-4.4784,1.7267,-.764;-3.5622,-2.3334,1.9234;-6.0865,1.0135,1.0118;-5.5957,-1.0272,2.3385;.857,-.3395,.2108;5.0099,-1.1401,.9887;5.467,1.3278,.9574;-2.0753,-3.6305,.6992;-1.1927,-2.5708,1.8454;-.3817,-3.1711,.3797; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussi #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flutianil CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1402 A 1234 A 1234 1806 1402 109 109 3097.8517142338 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538445785 0.000000 3.163978 0.000000 5.283589 2.907617 0.000000 6.259027 5.677400 6.221578 0.000000 5.016268 5.484754 6.225928 2.170207 0.000000 6.718245 6.450218 6.260692 2.174358 2.177262 0.000000 4.353075 5.044800 7.259287 4.061048 3.730308 5.613353 0.000000 2.599773 4.059533 6.788487 6.083568 5.311994 7.263939 2.702983 0.000000 5.234272 3.663688 5.950425 5.430771 6.090659 7.219299 3.826201 3.896961 0.000000 2.665307 5.067840 7.571931 6.519039 5.305176 7.410041 3.149549 1.472200 5.309846 0.000000 1.842248 4.847062 7.121947 7.136197 5.692007 7.679940 4.373639 2.385354 6.062619 1.520665 0.000000 1.773515 2.738807 5.444215 5.660796 4.938802 6.681607 3.181017 1.363966 3.572818 2.384011 2.586750 0.000000 3.986065 4.783735 7.549162 6.109240 5.741032 7.633164 2.342122 1.432559 3.344823 2.488081 3.726563 2.461890 0.000000 4.729548 5.274670 7.793118 5.181873 5.063611 6.881854 1.359653 2.452814 3.350850 3.212646 4.578243 3.247495 1.406207 0.000000 2.743191 1.779688 4.590532 5.319356 5.087439 6.501189 3.549933 2.468138 2.571891 3.705310 3.935647 1.378677 3.011532 3.564057 0.000000 4.912433 5.489739 8.355007 7.338187 7.111945 8.954940 3.627571 2.441240 3.642620 3.432128 4.537730 3.399195 1.388097 2.427020 3.778202 0.000000 6.094055 6.325889 8.797417 5.761556 6.020770 7.666895 2.445639 3.723740 3.644072 4.479395 5.896271 4.530095 2.414663 1.395079 4.639328 2.790583 0.000000 6.238058 6.505287 9.296502 7.758184 7.822706 9.570718 4.162042 3.720299 3.914973 4.643604 5.867612 4.641810 2.411881 2.806042 4.806327 1.392889 2.425788 0.000000 6.725346 6.861878 9.486708 7.051560 7.339024 8.983803 3.692178 4.203533 3.904620 5.056492 6.430026 5.087624 2.771004 2.413067 5.156019 2.400834 1.394530 1.391080 0.000000 3.741764 1.793347 2.363042 4.309175 4.203344 4.790418 4.915491 4.793560 4.292463 5.577629 5.442148 3.554965 5.473182 5.551919 2.781496 6.462771 6.604568 7.385407 7.435437 0.000000 3.848133 2.828303 3.618311 3.023125 2.867712 3.644934 3.970888 4.518490 4.281956 5.152321 5.271945 3.532182 5.075707 4.854242 3.025923 6.244796 5.896623 7.084700 6.921483 1.393556 0.000000 4.956845 4.110119 4.093085 2.374747 2.372825 2.376649 4.715394 5.712408 5.412288 6.164755 6.285195 4.832736 6.217967 5.784470 4.414018 7.450944 6.735682 8.210288 7.883629 2.417893 1.395578 0.000000 4.807021 2.741115 1.352238 4.904783 4.910796 4.941614 6.236044 6.156395 5.441348 6.872152 6.581212 4.881877 6.868505 6.925346 4.099577 7.830070 7.939274 8.737689 8.774930 1.397898 2.386232 2.740882 0.000000 4.090376 2.705534 5.266426 5.241655 5.520189 6.804070 3.450374 3.037547 1.159665 4.443002 5.028549 2.476579 2.885817 3.163786 1.414070 3.428027 3.881625 4.100690 4.285246 3.494038 3.569393 4.846146 4.750668 0.000000 5.811315 4.608972 3.619584 3.384746 3.523312 2.742554 6.095147 6.901292 6.365097 7.364245 7.300300 5.884081 7.479985 7.122101 5.348883 8.663665 8.056161 9.444823 9.160710 2.818674 2.429607 1.392823 2.391198 5.821703 0.000000 5.744558 4.057478 2.351396 4.562608 4.669427 4.132216 6.751299 7.089631 6.375425 7.672851 7.428858 5.901906 7.760713 7.619060 5.217705 8.828700 8.592415 9.679094 9.560677 2.442497 2.793567 2.400953 1.382232 5.779173 1.392238 0.000000 5.619025 5.311886 5.593259 1.360350 1.361230 1.349178 4.381277 5.982390 5.924729 6.247885 6.600276 5.403653 6.321914 5.612924 5.201040 7.629893 6.450290 8.264943 7.735351 3.776263 2.486425 1.500433 4.241032 5.479114 2.512463 3.783320 0.000000 5.555736 5.958006 7.809766 3.315247 3.414923 5.028784 1.430555 4.131663 4.494155 4.463643 5.652388 4.490320 3.660066 2.396779 4.652612 4.821250 2.846434 5.062802 4.239069 5.470162 4.305394 4.670667 6.655944 4.366379 6.037123 6.917079 3.950569 0.000000 3.629952 5.988856 8.590667 7.378780 6.217661 8.357079 3.697265 2.097277 5.849715 1.091138 2.179585 3.263470 2.667658 3.467236 4.532148 3.265456 4.523350 4.376424 4.891780 6.613712 6.191023 7.201395 7.926113 5.100627 8.428079 8.749178 7.202661 4.965707 0.000000 3.073405 5.376341 7.669838 5.812565 4.476070 6.634678 2.626905 2.107047 5.523610 1.095645 2.177218 2.854865 2.853045 3.082098 4.053507 4.017209 4.352852 5.062176 5.185744 5.535185 4.856582 5.679827 6.806848 4.716601 6.937257 7.432065 5.538768 3.750313 1.780964 0.000000 2.426696 5.568024 7.556132 7.337110 5.640750 7.617419 4.868419 3.323395 6.973922 2.183587 1.088991 3.494105 4.602747 5.273245 4.808600 5.493036 6.595548 6.775080 7.237291 5.916766 5.638984 6.469877 6.955103 5.936324 7.440577 7.657188 6.670416 6.003000 2.730044 2.421150 0.000000 2.426358 5.230973 7.588150 8.124967 6.757744 8.718947 5.189271 2.832177 6.449552 2.176924 1.090824 3.088681 4.087079 5.160013 4.368290 4.589783 6.393478 5.945784 6.714676 6.103540 6.112642 7.208100 7.212205 5.433242 8.170757 8.169635 7.617573 6.535255 2.423528 3.070372 1.783343 0.000000 4.793095 5.489759 8.396816 8.105742 7.743477 9.602654 4.471663 2.634846 4.159779 3.551419 4.366598 3.470356 2.129965 3.397910 3.925018 1.083659 3.873857 2.162902 3.393321 6.694443 6.666052 7.949490 8.019890 3.803110 9.091273 9.119319 8.272700 5.758935 3.313135 4.367813 5.380337 4.169255 0.000000 6.820500 6.929960 9.192965 5.428580 5.923042 7.406271 2.735559 4.605435 4.166182 5.257541 6.682616 5.315838 3.402029 2.156751 5.340799 3.871122 1.080839 3.397866 2.144840 6.968343 6.114778 6.762143 8.240877 4.525456 8.077572 8.745117 6.284910 2.553666 5.350723 4.942802 7.288907 7.275988 4.954387 0.000000 7.036148 7.213382 10.020227 8.785849 8.893856 10.621308 5.244313 4.591406 4.585655 5.491811 6.624615 5.475676 3.393266 3.888699 5.591614 2.152158 3.407150 1.082725 2.154026 8.234704 8.037515 9.199706 9.559636 4.855694 10.399598 10.559995 9.309084 6.124358 5.117252 6.009194 7.560608 6.556402 2.499615 4.290126 0.000000 7.801104 7.785258 10.338456 7.654242 8.130175 9.668510 4.577735 5.287357 4.572452 6.112077 7.503009 6.146417 3.854806 3.388799 6.126631 3.385769 2.140606 2.148375 1.083899 8.319731 7.784795 8.680159 9.625484 5.135747 9.941108 10.371043 8.463180 4.885898 5.894878 6.198784 8.294492 7.773083 4.296246 2.452291 2.483049 0.000000 3.460351 2.994473 4.501812 2.961626 2.665862 3.993895 2.898372 3.615247 3.733660 4.268364 4.624092 2.835269 4.077848 3.795238 2.528459 5.305354 4.882743 6.130631 5.939520 2.145467 1.083318 2.155466 3.373713 2.996731 3.408623 3.876854 2.680497 3.368330 5.264910 3.937305 5.058360 5.495403 5.803917 5.141769 7.119275 6.829131 0.000000 6.747514 5.690051 4.498917 3.591841 3.815088 2.404349 6.802464 7.825319 7.292706 8.199702 8.156062 6.872335 8.370646 7.905549 6.388309 9.590417 8.786277 10.326697 9.951685 3.899954 3.408813 2.153859 3.376055 6.812035 1.081305 2.151706 2.727650 6.563870 9.253172 7.678534 8.203967 9.067874 10.065619 8.705052 11.303421 10.691700 4.300273 0.000000 6.637099 4.867435 2.567671 5.455567 5.609726 4.800135 7.833017 8.114580 7.300066 8.687065 8.355600 6.891691 8.810193 8.692336 6.181306 9.848071 9.650096 10.700468 10.598646 3.407787 3.875460 3.396854 2.130278 6.737622 2.168030 1.082503 4.676336 7.971021 9.767393 8.465168 8.549668 9.058382 10.101088 9.791002 11.557845 11.394551 4.958770 2.510080 0.000000 6.315655 6.968771 8.896462 4.165783 4.190037 5.788524 2.089601 4.670106 5.273627 4.819096 6.132588 5.267653 4.038943 2.716593 5.562692 5.064034 2.818531 5.123424 4.162357 6.550123 5.382461 5.693940 7.743220 5.229664 7.053020 7.981490 4.838518 1.094803 5.113787 4.061720 6.423429 6.977376 6.051060 2.322049 6.144462 4.675230 4.434859 7.515749 9.029881 0.000000 6.065721 5.895837 7.627700 3.048624 3.814761 5.058388 2.086341 4.631495 4.007010 5.231859 6.386665 4.831813 4.009737 2.719075 4.681295 5.034558 2.850077 5.108775 4.172205 5.372529 4.269488 4.607523 6.497253 4.119870 5.900938 6.742479 3.978064 1.093698 5.757086 4.646088 6.836878 7.224638 6.006066 2.382584 6.122993 4.691676 3.442680 6.422878 7.767868 1.793296 0.000000 5.445189 5.964294 7.514322 2.649400 2.423130 4.081079 2.016517 4.513519 5.115957 4.657545 5.651269 4.681764 4.357377 3.262669 4.887448 5.631137 3.904997 6.028120 5.291048 5.202081 3.904419 4.016361 6.277542 4.838348 5.363970 6.370230 3.093292 1.085812 5.293923 3.801239 5.841537 6.633300 6.486833 3.633232 7.103194 5.968189 3.095261 5.793509 7.401412 1.783725 1.779495 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2993,-2.1695,1.9598;.9174,-2.4416,-.9482;3.7718,-2.8301,-1.3427;2.0861,3.0918,-.4492;1.8763,2.3338,1.5735;3.8155,3.0275,.8672;-1.6199,1.691,.4427;-2.312,-.8728,.9466;-1.4208,-.3197,-2.8065;-2.4389,-.6409,2.3949;-1.7311,-1.8099,3.0619;-1.1348,-1.4502,.5706;-3.1132,-.0739,.068;-2.7549,1.2644,-.1724;-.5752,-1.5078,-.688;-4.2438,-.6196,-.5242;-3.5493,2.0373,-1.0196;-5.0335,.1516,-1.3738;-4.6777,1.4745,-1.6152;2.1903,-1.2108,-.6638;1.953,.0819,-.2004;3.0184,.9574,.0141;3.5183,-1.5775,-.9008;-1.0829,-.8481,-1.8311;4.3329,.5695,-.2338;4.5826,-.7192,-.6979;2.7121,2.3439,.4991;-1.1669,3.0235,.1862;-3.4978,-.6002,2.6548;-1.9701,.3152,2.6529;-1.361,-1.5619,4.0556;-2.3676,-2.6941,3.1148;-4.4806,-1.6585,-.3269;-3.2843,3.0616,-1.2409;-5.9052,-.2799,-1.8494;-5.2761,2.0825,-2.2839;.9364,.3993,-.0018;5.1499,1.2571,-.0635;5.5867,-1.068,-.9024;-1.9149,3.7589,.4999;-.9321,3.1562,-.8737;-.2628,3.1451,.7751; 0.2216003 0.1253360 0.1052622 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 NBasis= 1234 RedAO= T EigKep= 1.59D-06 NBF= 1234 NBsUse= 1225 1.00D-06 EigRej= 9.92D-07 NBFU= 1225 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= 1381 1381 1381 1381 1381 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2113.36254759756 -2113.41248655317 -0.049938955611 -2113.46235556875 -0.049869015572 -2113.46317076870 -0.000815199957 -2113.46332212781 -0.000151359101 -2113.46334909898 -0.000026971176 -2113.46335243583 -0.000003336851 -2113.46335267426 -0.000000238426 -2113.46335272114 -0.000000046883 -2113.46335272282 -0.000000001684 -2113.46335272282 0.000000000009 -2113.46335272340 -0.000000000587 -2113.46335272 12 2.106824877288e+03 -1.117579168255e+04 3.857705582881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242755528 LenY= 4240788522 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT63762.600S Tue Feb 7 02:23:27 2023 -88.88342 -88.87520 -24.72190 -24.71867 -24.71611 -24.70546 -19.17474 -14.37869 -14.29323 -10.43437 -10.28276 -10.27900 -10.25344 -10.24032 -10.23124 -10.23088 -10.22929 -10.22615 -10.22264 -10.21356 -10.20458 -10.20389 -10.20049 -10.19864 -10.19285 -10.19112 -10.18765 -10.18275 -7.96816 -7.95888 -5.93177 -5.92820 -5.92279 -5.92273 -5.91892 -5.91349 -1.32042 -1.24230 -1.23635 -1.23055 -1.08749 -1.00569 -0.90018 -0.89338 -0.87724 -0.84439 -0.82948 -0.80713 -0.79291 -0.77149 -0.76190 -0.75226 -0.71646 -0.71348 -0.69805 -0.65452 -0.65049 -0.64276 -0.63123 -0.61729 -0.60160 -0.60070 -0.59765 -0.57318 -0.56996 -0.56161 -0.53762 -0.52825 -0.52021 -0.50674 -0.49168 -0.48797 -0.48471 -0.48289 -0.48151 -0.48069 -0.46996 -0.46021 -0.45922 -0.45289 -0.44487 -0.44289 -0.43826 -0.43412 -0.42942 -0.42385 -0.42322 -0.42140 -0.40277 -0.40130 -0.39399 -0.39279 -0.38928 -0.38031 -0.37792 -0.36591 -0.35562 -0.35243 -0.34904 -0.34363 -0.34020 -0.32386 -0.31217 -0.27833 -0.27351 -0.26794 -0.24373 -0.23696 -0.22974 -0.04715 -0.04272 -0.03925 -0.03552 -0.02381 -0.01638 -0.01016 -0.00223 0.00256 0.00563 0.00929 0.01305 0.01943 0.02384 0.02430 0.02825 0.03361 0.03607 0.04024 0.04299 0.04701 0.05432 0.05562 0.05718 0.06027 0.06207 0.06815 0.06988 0.07574 0.07698 0.08108 0.08393 0.08536 0.08967 0.09240 0.09603 0.09897 0.10091 0.10249 0.10673 0.10706 0.11221 0.11473 0.11762 0.11852 0.12060 0.12528 0.12627 0.12741 0.12931 0.13042 0.13625 0.13798 0.14131 0.14343 0.14454 0.14632 0.15022 0.15312 0.15385 0.15958 0.16114 0.16232 0.16703 0.16999 0.17198 0.17440 0.17681 0.17905 0.17973 0.18317 0.18628 0.18746 0.18973 0.19299 0.19490 0.19725 0.19930 0.20208 0.20273 0.20468 0.20764 0.20867 0.21136 0.21334 0.21778 0.21925 0.22203 0.22466 0.22611 0.22760 0.23039 0.23465 0.23624 0.23923 0.24003 0.24255 0.24376 0.24734 0.24976 0.25225 0.25719 0.25912 0.25929 0.26277 0.26555 0.26923 0.27173 0.27341 0.27858 0.27943 0.28085 0.28351 0.28964 0.29229 0.29376 0.29437 0.30024 0.30415 0.30755 0.30860 0.31062 0.31601 0.31659 0.31878 0.32110 0.32325 0.32706 0.33087 0.33271 0.33653 0.33884 0.34062 0.34536 0.34876 0.34974 0.35178 0.35764 0.35878 0.36212 0.36351 0.37027 0.37366 0.37621 0.37912 0.38042 0.38675 0.38790 0.39199 0.39317 0.39810 0.39998 0.40346 0.40735 0.40852 0.41034 0.41494 0.41587 0.41858 0.42643 0.42719 0.42917 0.43438 0.43566 0.44253 0.44471 0.44995 0.45527 0.45901 0.46249 0.46612 0.46980 0.47316 0.47513 0.47805 0.48192 0.48250 0.48562 0.48610 0.48864 0.49162 0.49487 0.49918 0.50297 0.50628 0.51006 0.51244 0.51919 0.52175 0.52598 0.52713 0.53442 0.53999 0.54087 0.54414 0.54802 0.54922 0.55370 0.55782 0.55804 0.56313 0.56524 0.56817 0.56934 0.57365 0.57599 0.57928 0.57988 0.58398 0.58833 0.59271 0.59670 0.60026 0.60140 0.60387 0.60652 0.61111 0.61622 0.62147 0.62368 0.62620 0.63321 0.63818 0.64409 0.64581 0.64797 0.65251 0.65424 0.65823 0.66154 0.66240 0.66940 0.67041 0.67463 0.68138 0.68395 0.68610 0.68987 0.69712 0.70102 0.70452 0.70768 0.70976 0.71305 0.71696 0.71922 0.72199 0.72623 0.73211 0.73506 0.73697 0.74165 0.74628 0.75161 0.75417 0.76033 0.76278 0.77075 0.77450 0.78225 0.78370 0.78914 0.79373 0.79819 0.80224 0.81013 0.81576 0.81866 0.82315 0.82401 0.82988 0.83269 0.83562 0.83991 0.84615 0.84859 0.85411 0.85547 0.86180 0.86553 0.86774 0.87717 0.88024 0.88067 0.89265 0.89529 0.90115 0.90215 0.90547 0.91200 0.91707 0.91838 0.92433 0.93063 0.93423 0.93792 0.94028 0.94433 0.95498 0.96294 0.96477 0.97014 0.97416 0.98234 0.98453 0.98930 0.99401 0.99671 1.00377 1.01309 1.01904 1.02192 1.03315 1.03621 1.03835 1.04239 1.04889 1.05371 1.05787 1.06551 1.06669 1.07153 1.07609 1.08228 1.08456 1.09040 1.09529 1.10327 1.10401 1.10892 1.11298 1.11663 1.12443 1.13252 1.13764 1.14327 1.14523 1.14819 1.15185 1.15584 1.16028 1.16754 1.16993 1.17600 1.17722 1.18036 1.18321 1.18897 1.19636 1.19986 1.20226 1.20680 1.21099 1.21527 1.22224 1.22313 1.22768 1.23074 1.23406 1.23614 1.24073 1.24691 1.24926 1.25228 1.25640 1.26740 1.26929 1.27132 1.27454 1.28231 1.28624 1.28745 1.29021 1.29384 1.30119 1.30313 1.30625 1.31041 1.31344 1.32006 1.32297 1.32478 1.32835 1.33347 1.33607 1.33827 1.34332 1.34585 1.34997 1.35093 1.35745 1.36338 1.36530 1.37264 1.37504 1.38145 1.38494 1.39026 1.39520 1.39747 1.40160 1.40742 1.41036 1.41591 1.42032 1.42062 1.42827 1.42981 1.43085 1.43802 1.44089 1.44439 1.44958 1.45519 1.45981 1.46875 1.46971 1.47753 1.47814 1.48436 1.49045 1.49386 1.49943 1.50128 1.50555 1.50896 1.51200 1.52018 1.52525 1.52863 1.53027 1.53765 1.53982 1.54500 1.54569 1.54837 1.55458 1.55894 1.56234 1.57006 1.57560 1.57977 1.58190 1.58636 1.59906 1.60252 1.60825 1.61236 1.62109 1.62712 1.63169 1.63526 1.64319 1.64926 1.65987 1.66445 1.67472 1.68050 1.68738 1.69113 1.69415 1.70103 1.70655 1.71171 1.71461 1.72122 1.72500 1.73240 1.74033 1.74837 1.75311 1.76077 1.76759 1.77156 1.78035 1.78558 1.79471 1.79843 1.80126 1.81186 1.81434 1.81677 1.82862 1.83123 1.84282 1.85517 1.86165 1.86257 1.86968 1.88555 1.88918 1.89387 1.90551 1.90795 1.91054 1.91821 1.92479 1.93388 1.94026 1.94447 1.95443 1.95813 1.96591 1.97154 1.97967 1.98625 1.98803 1.99105 2.00443 2.01312 2.02165 2.03196 2.03647 2.03889 2.04272 2.04666 2.05104 2.06419 2.07012 2.07530 2.08329 2.09524 2.10024 2.10931 2.11025 2.11904 2.12554 2.13363 2.14681 2.15339 2.16167 2.16491 2.17148 2.17486 2.18255 2.19018 2.19907 2.20264 2.20956 2.22880 2.23255 2.23812 2.24108 2.25650 2.26419 2.26665 2.27790 2.29984 2.30444 2.31363 2.32480 2.32801 2.33808 2.34521 2.35760 2.36897 2.38441 2.38608 2.39966 2.40215 2.41120 2.41680 2.43250 2.44329 2.45032 2.46441 2.46931 2.48724 2.49142 2.50784 2.51347 2.53297 2.53667 2.54101 2.55767 2.57352 2.57872 2.59602 2.60530 2.60996 2.62945 2.64031 2.64712 2.65419 2.65906 2.67567 2.67958 2.70096 2.72287 2.73222 2.74564 2.75062 2.75353 2.75756 2.76953 2.77349 2.77932 2.78970 2.79622 2.79760 2.80073 2.80953 2.82239 2.83688 2.84085 2.84805 2.85324 2.85686 2.86346 2.86801 2.87264 2.87276 2.88002 2.89069 2.89549 2.89810 2.89877 2.90772 2.91340 2.91980 2.92412 2.93056 2.94107 2.94186 2.94853 2.95847 2.95935 2.96810 2.97020 2.98307 2.99016 2.99416 3.00287 3.01953 3.03240 3.03617 3.04753 3.05200 3.05434 3.06337 3.07079 3.08030 3.08386 3.09099 3.10094 3.10794 3.11808 3.12347 3.13464 3.13681 3.14876 3.15800 3.16477 3.17017 3.17551 3.18039 3.18680 3.19122 3.20342 3.20667 3.21706 3.22079 3.22309 3.22894 3.23370 3.24862 3.25280 3.25292 3.26628 3.26987 3.27797 3.28360 3.28882 3.30353 3.30620 3.31354 3.31469 3.31895 3.32281 3.32783 3.33219 3.33625 3.36095 3.36678 3.37263 3.37882 3.38798 3.39142 3.40226 3.40333 3.40625 3.41295 3.41649 3.43603 3.44033 3.45152 3.46101 3.46561 3.47361 3.47857 3.48345 3.48618 3.49713 3.50151 3.50509 3.52326 3.52826 3.54121 3.54378 3.54941 3.55990 3.57129 3.58417 3.59932 3.60190 3.60782 3.62142 3.62722 3.63521 3.63964 3.64642 3.66712 3.67641 3.67947 3.68322 3.68947 3.69359 3.70666 3.71543 3.71833 3.72218 3.73271 3.74009 3.74671 3.76723 3.78083 3.79023 3.80233 3.80470 3.81290 3.82541 3.83461 3.84349 3.85559 3.86950 3.87175 3.89008 3.90317 3.94516 3.95334 3.96603 3.97248 3.99597 4.01331 4.03075 4.04528 4.06626 4.08967 4.10446 4.11759 4.13742 4.15169 4.15456 4.16989 4.17579 4.18285 4.18772 4.19837 4.20512 4.24012 4.25316 4.26416 4.26929 4.27001 4.27431 4.28757 4.30105 4.30525 4.30823 4.30999 4.32032 4.33010 4.33704 4.34212 4.34571 4.35390 4.36104 4.37022 4.37654 4.38061 4.39157 4.41352 4.41809 4.42665 4.43257 4.44187 4.44613 4.46066 4.47138 4.47251 4.48359 4.48920 4.49640 4.49983 4.50435 4.50907 4.52471 4.54540 4.55660 4.56477 4.57663 4.58161 4.58468 4.58944 4.59604 4.59865 4.61259 4.61784 4.63710 4.64466 4.66142 4.66999 4.67676 4.68706 4.69940 4.71032 4.71962 4.72517 4.74063 4.74341 4.74555 4.75758 4.76344 4.76951 4.77615 4.78054 4.78465 4.78753 4.79668 4.81066 4.81780 4.83708 4.84374 4.86762 4.87259 4.89658 4.90441 4.91527 4.91892 4.93412 4.94030 4.96132 4.97678 4.98144 4.99871 5.00324 5.02716 5.02909 5.08344 5.10487 5.12039 5.14057 5.15557 5.17712 5.18474 5.19827 5.20907 5.22696 5.24716 5.27671 5.30681 5.32058 5.32412 5.38437 5.38819 5.40566 5.47052 5.50580 5.53865 5.55664 5.58881 5.59321 5.65524 5.67546 5.69323 5.69822 5.74254 5.74567 5.77384 5.83310 5.84443 5.87694 5.89728 5.91189 5.93037 5.94078 5.94826 5.95689 5.96013 6.01287 6.04444 6.07668 6.15379 6.23424 6.40205 6.42672 6.44776 6.48066 6.48599 6.51792 6.53698 6.54969 6.55617 6.57866 6.58719 6.59512 6.59830 6.61121 6.61707 6.62136 6.63248 6.64714 6.66045 6.66115 6.70524 6.72262 6.72623 6.73937 6.74443 6.75011 6.76045 6.79609 6.81358 6.83972 6.84498 6.86096 6.87191 6.88723 6.89813 6.91860 6.95495 7.05063 7.09034 7.09755 7.11921 7.12326 7.13582 7.14027 7.15145 7.16466 7.17003 7.18346 7.19310 7.20499 7.22543 7.23284 7.24565 7.25865 7.26694 7.27750 7.28894 7.29359 7.32232 7.33300 7.33679 7.33976 7.35160 7.35449 7.36727 7.36923 7.39345 7.39495 7.40417 7.40753 7.42150 7.43833 7.44512 7.44630 7.45515 7.45981 7.46259 7.48701 7.48769 7.50032 7.51474 7.53016 7.54283 7.55259 7.56195 7.59938 7.61567 7.62505 7.63151 7.66073 7.66813 7.67080 7.67239 7.68512 7.71336 7.72066 7.72665 7.73818 7.75804 7.83479 7.85006 7.85637 7.86454 7.91080 7.93104 7.94578 7.95444 7.96697 7.97132 7.97673 7.98345 7.98675 8.01168 8.06575 8.09478 8.10310 8.11731 8.12730 8.18703 8.20820 8.24944 8.25239 8.25992 8.28212 8.29793 8.34284 8.35527 8.36336 8.39622 8.41655 8.42276 8.45788 8.48676 8.51457 8.56254 8.70155 8.74649 8.82099 9.01455 9.10097 9.12932 9.37651 9.37977 10.27444 10.28756 10.58105 10.68798 10.88111 10.90944 10.94667 11.22553 11.29926 11.42352 14.48945 14.56281 14.56524 15.03057 15.10245 17.52737 17.66269 17.95915 17.96298 18.00009 18.07974 19.29476 19.30605 19.32430 19.32887 19.35351 19.35603 19.35850 19.37382 19.37700 19.38564 19.38967 19.40914 19.44377 19.46661 19.46742 19.48552 19.62685 19.73969 19.84526 19.86428 24.01114 24.08826 24.24315 24.32968 24.42729 24.47431 24.67344 24.93896 24.95631 24.98106 25.00064 25.35637 25.36625 25.37071 25.41034 25.41613 25.52538 25.78436 25.79978 36.15629 37.05688 50.28981 66.97539 67.02269 67.03398 67.05614 189.58903 189.82026 1-A. Mulliken charges: 1 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 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.592309 -0.646032 -0.509298 -0.423148 -0.442031 -0.551426 -0.550973 -0.183191 -1.186619 0.144280 -0.277885 0.565357 0.130934 0.272436 0.536465 0.008083 -0.301083 -0.184318 -0.269646 0.773537 -0.533694 0.216143 -0.088252 0.782078 -0.087667 -0.242312 1.502614 -0.242734 0.170988 0.180922 0.167468 0.175762 0.151000 0.140647 0.136984 0.134110 0.280461 0.150663 0.150908 0.152007 0.188750 0.200021 -0.00000 -2.5364 1.0069 5.2982 5.9597 -153.5316 -174.4599 -178.8034 0.2166 -8.4451 -9.1574 15.4001 -5.5283 -9.8718 0.2166 -8.4451 -9.1574 81.0201 73.2935 102.6757 -36.2312 5.1639 -12.5572 3.1007 4.1743 8.7442 11.3750 -7610.1413 -3594.7649 -2118.1317 120.1881 76.8669 31.2205 2.7670 -134.7531 -32.7607 -2002.3186 -1692.9676 -925.7793 -72.2635 20.6271 29.7937 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2023-02-07T00:00:00.000 0 Single Point flutianil CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.4633527 RMSD=8.312e-09 Dipole=-0.8268906,-1.1291113,-1.8812568 Quadrupole=10.2197845,-9.2308869,-0.9888976,2.614483,7.0705802,-5.8808265 PG=C01[X(C19H14F4N2O1S2)] 0 -0.0952705154 1.3350865462 -2.6637527156 0 0.8720949203 2.6503984628 0.0463981422 0 3.6945433048 3.1393725943 0.5453237964 0 1.8511673075 -2.6854809653 1.7205181678 0 1.8507979817 -2.7235103027 -0.4493556457 0 3.690420114 -3.1205167446 0.6454708944 0 -1.7015639993 -1.6884738239 0.0245864477 0 -2.2406589554 0.5143301642 -1.4461778966 0 -1.7052786159 1.3752653626 2.3165951626 0 -2.2496496906 -0.2333359355 -2.7143611474 0 -1.4385492785 0.6039396542 -3.6908388001 0 -1.0782193274 1.1823742282 -1.1954726293 0 -3.1480621267 0.0995856588 -0.4181545336 0 -2.8676340243 -1.0586553923 0.328340986 0 -0.6290969436 1.6955122212 0.0027463729 0 -4.3027691596 0.831782269 -0.1786700089 0 -3.7643536468 -1.4608021343 1.3185008928 0 -5.1949590433 0.4320130103 0.8134594555 0 -4.9164373269 -0.7114889109 1.5550333252 0 2.1132884467 1.3935761967 0.3561225989 0 1.8644101468 0.0225804114 0.376824657 0 2.9075359086 -0.8769482883 0.6012697779 0 3.429365537 1.8136155136 0.569728647 0 -1.2618080466 1.5056764519 1.2530399934 0 4.2101625976 -0.433062626 0.8159413142 0 4.4710763972 0.9343986626 0.7985986977 0 2.5881251639 -2.3427138764 0.6296675638 0 -1.3281342177 -2.835893632 0.7930045183 0 -3.2825203026 -0.3603798445 -3.042416822 0 -1.7998385585 -1.2201348309 -2.5583636665 0 -0.9933866993 0.0055260281 -4.4843326424 0 -2.0310821144 1.4105564952 -4.1246255406 0 -4.4783620571 1.7266747225 -0.764034276 0 -3.5621851448 -2.3334205595 1.9233794127 0 -6.0864696351 1.013539936 1.0117762194 0 -5.5956765487 -1.0271592204 2.3385027217 0 0.8569943169 -0.3395217979 0.2107750968 0 5.0098698732 -1.1400696353 0.9886552237 0 5.4669732213 1.3278403361 0.9573629716 0 -2.0753404007 -3.6305471197 0.6991790131 0 -1.1927379601 -2.5707984142 1.8454151673 0 -0.3816794782 -3.1710951873 0.3796624743