Gaussian 16 GINC-DEPAZ01 PAULAPLA Optimization myclobutanil CONF22 gas EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H17ClN4)] C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 271.64029999999985 0 1 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2588635/Gau-28551.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588635/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF22/opt-b3ly #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 myclobutanil CONF22 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 35 14 14 14 14 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 1 1 1 34.9688527 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 3 2 2 2 2 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 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 (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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7241 1.3372 1.4334 1.3445 1.3089 1.3058 1.3511 1.1493 1.545 1.55 1.5218 1.4653 1.5215 1.094 1.094 1.0893 1.0908 1.524 1.0938 1.0935 1.3932 1.3886 1.5213 1.0945 1.094 1.3837 1.0831 1.3869 1.0821 1.0897 1.0908 1.091 1.3868 1.0811 1.3834 1.0809 1.0795 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.8156 109.609 129.4666 102.6831 102.7477 108.2538 112.8039 107.2602 109.0833 108.5951 110.729 114.5766 108.548 108.0257 109.749 109.7134 105.8523 113.6586 107.8348 108.862 110.1527 108.2143 107.9716 112.1502 109.6772 109.8326 109.316 109.4453 106.244 119.4262 122.2217 118.2361 112.4654 109.5516 109.4701 109.499 109.6053 106.0456 121.3193 120.6049 118.0757 121.1043 120.3869 118.5081 111.4756 111.2611 111.2432 107.5833 107.5976 107.4801 119.3631 120.3358 120.301 119.6176 120.0598 120.3217 110.0868 123.3001 126.613 119.6684 119.9722 120.3594 114.8714 121.7746 123.3537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 5 5 12 12 6 6 3 3 -1 -2 181.8792 estimate D2E/DX2|estimate D2E/DX2 181.5849 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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 176.9342 0.3842 -90.6375 31.7795 148.6793 85.1515 -152.4315 -35.5317 -0.4819 179.4972 -176.6433 3.3357 -0.1762 179.6128 0.3441 -179.6341 -0.1021 -179.8874 179.0067 55.9568 -58.3852 58.2009 -64.849 -179.191 -63.987 172.9631 58.6211 178.8645 57.7357 -60.0888 -58.0457 -179.1745 63.001 62.7217 -58.4071 -176.2317 49.1365 -134.8504 -71.1948 104.8183 169.3526 -14.6342 179.3006 57.6421 -58.7672 -58.2984 -179.9569 63.6338 57.6104 -64.0481 179.5426 179.0117 56.996 -58.8947 -59.1232 178.8611 62.9704 56.8588 -65.1569 178.9524 176.3337 -3.769 0.1619 -179.9409 -176.2184 3.4669 -0.1598 179.5255 179.7465 59.6526 -60.1537 -58.208 -178.3019 61.8918 57.7295 -62.3643 177.8294 -0.1171 179.7727 179.9831 -0.1271 0.1141 179.7804 -179.577 0.0893 -179.9418 0.0672 0.1684 -179.8227 179.9432 -0.0657 0.2779 -179.7311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1637.3523988792 37 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= 550 RedAO= T EigKep= 1.72D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.96D-07 NBFU= 547 Berny optimization. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00246 0.00281 0.00449 0.00478 0.00507 0.00595 0.01502 0.01557 0.02216 0.02247 0.02253 0.02268 0.02278 0.02286 0.02287 0.02295 0.02562 0.02605 0.03385 0.03604 0.03630 0.04238 0.04786 0.04885 0.04905 0.05132 0.05328 0.05548 0.05605 0.05791 0.06761 0.06946 0.07381 0.08047 0.08335 0.08356 0.08404 0.08809 0.09853 0.12190 0.12228 0.12470 0.13056 0.15490 0.15935 0.15998 0.16000 0.16000 0.16017 0.16027 0.16042 0.16076 0.17590 0.19157 0.19646 0.21897 0.21955 0.22009 0.22403 0.23112 0.23329 0.23766 0.24981 0.25002 0.27024 0.28264 0.29112 0.29432 0.30027 0.30228 0.30375 0.33513 0.34205 0.34314 0.34350 0.34391 0.34408 0.34485 0.34681 0.34705 0.34719 0.34867 0.34931 0.35358 0.35773 0.35825 0.35865 0.35880 0.36078 0.36311 0.36645 0.40970 0.43311 0.43440 0.46991 0.47596 0.48145 0.48297 0.49919 0.51291 0.54630 0.59613 0.69177 1.36121 -4.54190313e-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 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 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 3.31687 2.57052 2.73681 2.56170 2.49623 2.49109 2.57774 2.17745 2.94692 2.95775 2.90062 2.77894 2.89160 2.06871 2.06921 2.05903 2.06169 2.89573 2.06993 2.06968 2.64508 2.63661 2.89321 2.07326 2.07221 2.62789 2.04789 2.63360 2.04670 2.06569 2.06771 2.06818 2.63186 2.04545 2.62515 2.04506 2.03887 2.03908 2.10812 1.90954 2.26385 1.78921 1.79481 1.88090 1.96482 1.87614 1.90852 1.89930 1.93236 2.00071 1.88731 1.88357 1.91482 1.91511 1.85658 1.99279 1.87121 1.89408 1.92020 1.88517 1.89859 1.96136 1.90971 1.91156 1.90978 1.91051 1.85805 2.08529 2.12978 2.06651 1.96503 1.90849 1.90786 1.91227 1.91249 1.85440 2.11565 2.10399 2.06355 2.11357 2.09542 2.07417 1.94426 1.93731 1.93830 1.88147 1.88145 1.87832 2.08010 2.10672 2.09636 2.08302 2.10246 2.09768 1.92432 2.14579 2.21305 2.08523 2.09045 2.10750 2.00688 2.12361 2.15267 3.17844 3.16330 3.08975 0.00457 -1.64549 0.48619 2.53415 1.42692 -2.72458 -0.67662 -0.00685 3.12645 -3.08544 0.04786 -0.00099 3.13326 0.00578 -3.12713 -0.00298 -3.13709 3.12146 0.97949 -1.02221 1.01543 -1.12654 -3.12824 -1.11719 3.02403 1.02233 3.13004 1.02543 -1.04464 -1.01214 -3.11675 1.09636 1.10059 -1.00401 -3.07409 0.88308 -2.32027 -1.20703 1.87280 2.98362 -0.21973 3.14089 1.01569 -1.01487 -1.01525 -3.14045 1.11218 1.01851 -1.10669 -3.13724 3.14152 1.01154 -1.01186 -1.01651 3.13669 1.11330 1.01349 -1.11649 -3.13988 3.08348 -0.05796 0.00140 -3.14004 -3.08213 0.05294 -0.00166 3.13341 3.14128 1.04445 -1.04443 -1.01406 -3.11089 1.08341 1.01410 -1.08273 3.11157 -0.00149 3.13903 3.13995 -0.00271 0.00201 3.13609 -3.13314 0.00095 -3.13918 0.00183 0.00347 -3.13870 3.13892 -0.00209 0.00482 -3.13619 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00006 0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00000 -0.00004 0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00005 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00014 -0.00002 -0.00002 -0.00004 0.00000 0.00019 0.00016 0.00021 0.00002 -0.00003 -0.00017 -0.00022 0.00002 0.00001 -0.00000 0.00005 -0.00001 -0.00000 -0.00010 -0.00008 -0.00010 -0.00009 -0.00007 -0.00009 -0.00010 -0.00008 -0.00010 0.00006 0.00008 0.00002 0.00005 0.00007 0.00001 0.00005 0.00008 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00031 -0.00030 -0.00032 -0.00033 -0.00032 -0.00034 -0.00030 -0.00029 -0.00031 -0.00014 -0.00014 -0.00015 -0.00015 -0.00014 -0.00016 -0.00013 -0.00012 -0.00014 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 -0.00012 -0.00011 -0.00012 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00006 0.00002 -0.00002 -0.00003 -0.00002 -0.00000 0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 -0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00003 0.00002 -0.00000 -0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00001 0.00003 -0.00001 0.00004 0.00008 0.00003 0.00009 0.00013 0.00008 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00009 -0.00012 -0.00007 -0.00006 -0.00009 -0.00004 -0.00006 -0.00009 -0.00004 0.00010 0.00008 0.00008 0.00006 0.00008 0.00006 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00004 0.00004 0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00007 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00003 0.00001 -0.00000 -0.00002 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 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00017 -0.00003 0.00002 0.00003 0.00003 0.00027 0.00029 0.00029 0.00005 -0.00001 -0.00019 -0.00024 0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00000 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00003 -0.00004 -0.00005 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00009 0.00007 0.00008 0.00006 0.00007 0.00006 -0.00033 -0.00032 -0.00033 -0.00031 -0.00030 -0.00031 -0.00032 -0.00032 -0.00032 -0.00015 -0.00014 -0.00015 -0.00014 -0.00013 -0.00014 -0.00014 -0.00014 -0.00015 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00011 -0.00010 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 3.31694 2.57048 2.73682 2.56169 2.49623 2.49108 2.57772 2.17744 2.94695 2.95776 2.90062 2.77892 2.89161 2.06871 2.06921 2.05903 2.06168 2.89573 2.06993 2.06967 2.64509 2.63661 2.89322 2.07326 2.07221 2.62790 2.04789 2.63362 2.04670 2.06569 2.06771 2.06817 2.63186 2.04545 2.62514 2.04505 2.03887 2.03908 2.10812 1.90956 2.26385 1.78919 1.79480 1.88091 1.96484 1.87612 1.90851 1.89930 1.93236 2.00072 1.88733 1.88356 1.91482 1.91511 1.85657 1.99278 1.87122 1.89408 1.92022 1.88517 1.89859 1.96136 1.90972 1.91155 1.90978 1.91051 1.85805 2.08531 2.12976 2.06652 1.96503 1.90850 1.90786 1.91227 1.91249 1.85441 2.11565 2.10398 2.06355 2.11357 2.09541 2.07418 1.94426 1.93731 1.93830 1.88147 1.88145 1.87832 2.08008 2.10673 2.09637 2.08300 2.10247 2.09769 1.92431 2.14579 2.21306 2.08521 2.09043 2.10754 2.00689 2.12359 2.15267 3.17847 3.16329 3.08993 0.00454 -1.64547 0.48623 2.53418 1.42719 -2.72429 -0.67633 -0.00681 3.12644 -3.08563 0.04762 -0.00097 3.13329 0.00574 -3.12710 -0.00297 -3.13709 3.12138 0.97940 -1.02229 1.01534 -1.12663 -3.12833 -1.11727 3.02394 1.02224 3.13001 1.02539 -1.04470 -1.01215 -3.11676 1.09633 1.10058 -1.00403 -3.07412 0.88316 -2.32021 -1.20696 1.87286 2.98369 -0.21968 3.14056 1.01536 -1.01520 -1.01556 -3.14076 1.11187 1.01819 -1.10701 -3.13757 3.14137 1.01139 -1.01201 -1.01665 3.13656 1.11316 1.01335 -1.11662 -3.14003 3.08347 -0.05797 0.00142 -3.14003 -3.08213 0.05295 -0.00168 3.13340 3.14118 1.04435 -1.04454 -1.01417 -3.11099 1.08331 1.01399 -1.08283 3.11147 -0.00150 3.13903 3.13995 -0.00271 0.00202 3.13610 -3.13314 0.00095 -3.13918 0.00183 0.00347 -3.13871 3.13892 -0.00208 0.00482 -3.13619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001161 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.580656e-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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7552 1.3603 1.4483 1.3556 1.3209 1.3182 1.3641 1.1523 1.5594 1.5652 1.5349 1.4706 1.5302 1.0947 1.095 1.0896 1.091 1.5324 1.0954 1.0952 1.3997 1.3952 1.531 1.0971 1.0966 1.3906 1.0837 1.3936 1.0831 1.0931 1.0942 1.0944 1.3927 1.0824 1.3892 1.0822 1.0789 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.7863 109.4084 129.7092 102.5142 102.8349 107.7679 112.5761 107.495 109.3502 108.8217 110.7161 114.6325 108.1351 107.9204 109.7112 109.7278 106.3742 114.1787 107.2124 108.523 110.0193 108.0124 108.7813 112.3775 109.4183 109.5242 109.4225 109.4644 106.4583 119.4785 122.0273 118.4024 112.5882 109.3483 109.3121 109.5653 109.5777 106.2494 121.218 120.5495 118.2325 121.0986 120.059 118.8414 111.398 110.9999 111.0562 107.8002 107.7992 107.6197 119.1812 120.7061 120.1127 119.3485 120.4619 120.1882 110.2553 122.9446 126.7982 119.4747 119.7742 120.7511 114.9859 121.6737 123.339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 3 -1 182.111 -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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 177.0299 0.2621 -94.2796 27.8569 145.1962 81.7565 -156.1069 -38.7677 -0.3927 179.1323 -176.7828 2.7423 -0.0566 179.5224 0.3309 -179.1713 -0.1707 -179.7418 178.8464 56.1207 -58.5681 58.1796 -64.5461 -179.2349 -64.0102 173.2641 58.5753 179.3379 58.753 -59.8537 -57.9914 -178.5764 62.817 63.0592 -57.5257 -176.1324 50.5966 -132.9419 -69.1578 107.3037 170.9489 -12.5896 179.9595 58.1945 -58.1477 -58.1696 -179.9346 63.7231 58.3565 -63.4085 -179.7508 179.9957 57.9567 -57.9752 -58.2417 179.7193 63.7874 58.069 -63.97 -179.902 176.6701 -3.3211 0.0804 -179.9108 -176.5933 3.0331 -0.0952 179.5311 179.9823 59.8427 -59.8413 -58.1015 -178.2411 62.075 58.1035 -62.0361 178.28 -0.0856 179.8534 179.9058 -0.1552 0.1153 179.685 -179.5154 0.0542 -179.8618 0.105 0.1988 -179.8344 179.8471 -0.1196 0.2763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0420956795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474557 0.000000 7.422051 1.337220 0.000000 6.290539 2.172231 2.241981 0.000000 7.450007 3.719794 3.538263 5.136135 0.000000 6.031673 2.498042 3.298586 4.379531 2.614025 0.000000 6.803803 3.812648 4.605779 5.827436 3.386983 1.545004 0.000000 6.638845 1.433432 2.409722 3.570720 3.447668 1.549958 2.507902 0.000000 6.798192 5.067006 5.785740 6.922488 3.689842 2.580176 1.521485 3.904743 0.000000 4.512039 2.944871 3.931052 4.229917 3.469799 1.521842 2.554531 2.502150 3.081671 0.000000 7.932079 6.329801 7.058334 8.289305 4.967285 3.928507 2.527066 5.031136 1.524018 4.495005 0.000000 6.726322 2.949919 3.159589 4.615283 1.149271 1.465342 2.424407 2.449098 2.999990 2.458018 4.374423 0.000000 3.978731 3.682265 4.885188 4.823586 4.811769 2.517991 3.017981 3.135734 3.504048 1.393182 4.644711 3.747651 0.000000 3.983862 3.423971 4.123359 4.097761 3.480875 2.549085 3.735530 3.474648 3.971046 1.388621 5.457878 2.806456 2.387418 0.000000 8.312184 7.592503 8.281820 9.440397 5.776732 5.111542 3.886037 6.378785 2.531619 5.436731 1.521349 5.362327 5.572610 6.165649 0.000000 2.694951 4.630646 5.807415 5.255776 5.847648 3.802853 4.354164 4.370330 4.603875 2.420660 5.684159 4.874755 1.383678 2.769702 6.388781 0.000000 2.696156 4.427062 5.179340 4.593465 4.805818 3.824237 4.883211 4.621926 4.971558 2.416912 6.371073 4.190648 2.764490 1.386876 6.916142 2.403364 0.000000 5.721659 1.344476 2.191459 1.305785 4.706422 3.363300 4.724616 2.512434 5.872524 3.199354 7.182765 3.940930 3.654116 3.413781 8.376332 4.235810 4.028406 0.000000 1.724105 4.940434 5.927205 5.145566 5.837959 4.307880 5.127646 4.981961 5.232596 2.787935 6.464892 5.045174 2.391575 2.394456 7.013068 1.386808 1.383355 4.396781 0.000000 7.271355 2.066421 1.308944 1.351115 4.459245 4.273524 5.697502 3.442442 6.812093 4.527521 8.158943 4.157462 5.392197 4.425246 9.328401 6.059878 5.212365 2.075858 5.974108 0.000000 6.701634 4.039530 5.034874 6.013174 4.406708 2.158484 1.093954 2.681459 2.153248 2.823367 2.757713 3.366471 2.771044 4.168496 4.170509 4.079967 5.139573 4.793830 5.098571 6.063238 0.000000 7.851336 4.034239 4.609772 6.166961 3.389671 2.151735 1.094009 2.693654 2.152837 3.476566 2.751816 2.626602 4.034733 4.582886 4.176511 5.397478 5.822696 5.145222 6.156560 5.828990 1.745687 0.000000 7.716015 2.048845 2.526302 4.179365 3.486602 2.179982 2.720444 1.089305 4.165529 3.453307 5.108505 2.685269 4.123847 4.396493 6.519012 5.410877 5.624080 3.306623 6.044722 3.747792 2.982667 2.447086 0.000000 6.478648 2.062933 3.242891 3.935668 4.451728 2.156219 2.711131 1.090845 4.137931 2.737498 5.097979 3.381659 2.848958 3.898231 6.490553 4.042795 4.845186 2.715183 4.898521 4.097896 2.424049 3.019639 1.763460 0.000000 7.149985 5.234640 5.731009 7.016418 3.030012 2.810472 2.152204 4.225581 1.093778 3.401169 2.149826 2.656693 4.150409 3.983243 2.763947 5.198976 5.066479 6.110434 5.585749 6.753507 3.057225 2.509033 4.400308 4.701680 0.000000 5.867159 5.244674 6.084924 6.888264 4.143824 2.821342 2.153971 4.222522 1.093503 2.735864 2.151272 3.397181 2.939439 3.505624 2.748203 3.815442 4.269731 5.823511 4.396064 6.963780 2.508927 3.058090 4.723436 4.346288 1.749638 0.000000 7.855786 6.463607 7.339135 8.418340 5.707581 4.203703 2.745397 5.112475 2.153336 4.655193 1.094456 4.954903 4.492229 5.767442 2.150324 5.484611 6.577281 7.225754 6.450852 8.413831 2.522288 3.055802 5.241922 4.943926 3.054459 2.513020 0.000000 8.847610 6.468621 7.061078 8.533000 4.959019 4.205187 2.758782 5.131397 2.151943 5.076591 1.093981 4.483739 5.366577 6.065840 2.151323 6.522379 7.113864 7.469650 7.308489 8.251106 3.087221 2.530647 4.973759 5.277836 2.495231 3.054241 1.748288 0.000000 4.815909 3.938976 5.205203 5.329381 5.254423 2.721860 2.766171 3.104717 3.422404 2.156542 4.293616 4.128877 1.083141 3.378617 5.364831 2.120959 3.847349 4.060527 3.362587 5.846992 2.147258 3.707732 3.956605 2.524866 4.274369 3.022329 3.925052 4.962405 0.000000 4.823799 3.488881 3.835820 4.087649 2.788728 2.770936 4.044039 3.691800 4.242877 2.149276 5.763740 2.440659 3.376954 1.082104 6.429271 3.851592 2.127659 3.658539 3.366032 4.131959 4.693045 4.714424 4.448539 4.365269 3.981218 3.963894 6.239586 6.245795 4.288054 0.000000 9.229488 8.478113 9.176113 10.388865 6.730632 6.033943 4.692652 7.199706 3.483037 6.423285 2.171619 6.325915 6.461171 7.218956 1.089735 7.269245 7.955483 9.292201 7.974865 10.264589 4.848968 4.850124 7.257590 7.239429 3.763276 3.754640 2.492879 2.491295 6.132835 7.502660 0.000000 8.626251 7.751757 8.291822 9.555496 5.425491 5.276075 4.214645 6.625113 2.795790 5.663735 2.169751 5.224961 6.033855 6.212281 1.090784 6.858920 7.018203 8.589546 7.309600 9.333549 4.737000 4.412627 6.717104 6.905579 2.581310 3.099339 3.066397 2.517942 5.976549 6.300641 1.759404 0.000000 7.603706 7.749388 8.533305 9.455213 6.124631 5.277149 4.206826 6.611538 2.799466 5.290396 2.169660 5.639918 5.269112 5.924112 1.090959 5.877746 6.475354 8.379245 6.451059 9.481044 4.387508 4.735275 6.919694 6.652819 3.131939 2.568505 2.513390 3.066857 5.143692 6.299343 1.759706 1.759231 0.000000 2.842332 5.422264 6.664827 6.002499 6.852975 4.660640 5.005367 5.098796 5.239329 3.398748 6.117262 5.840841 2.143479 3.850827 6.784715 1.081129 3.383652 4.956683 2.145930 6.898327 4.527984 6.036872 6.108341 4.576827 5.960154 4.425328 5.741590 6.993423 2.439594 4.932714 7.565830 7.380116 6.201631 0.000000 2.846131 5.105902 5.663869 4.934889 5.215054 4.690326 5.809710 5.476318 5.808604 3.393103 7.224624 4.802591 3.845400 2.143278 7.653646 3.384142 1.080924 4.632986 2.142869 5.523969 6.155451 6.703023 6.438924 5.797091 5.755602 5.113691 7.513826 7.955708 4.928258 2.444833 8.712272 7.645920 7.187741 4.278234 0.000000 5.006589 2.136995 3.219730 2.133525 5.329381 3.558419 4.771009 2.856211 5.857313 3.055279 7.110838 4.430689 3.094442 3.388854 8.274178 3.475009 3.740097 1.079540 3.774830 3.134284 4.638742 5.350497 3.796069 2.683172 6.250127 5.657726 7.021661 7.517306 3.471149 3.928049 9.167911 8.598677 8.168365 4.059441 4.453776 0.000000 8.062000 3.105635 2.088736 2.142563 4.945781 5.197544 6.611423 4.426047 7.676231 5.487899 9.028509 4.864331 6.419686 5.241826 10.162742 7.045791 5.985028 3.116142 6.844976 1.078383 7.050168 6.665772 4.596204 5.133479 7.512375 7.862890 9.349771 9.066750 6.908613 4.794414 11.106152 10.087898 10.347172 7.904037 6.147564 4.145168 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3016938 0.2690275 0.1622794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.554270 0.000000 7.557482 1.360259 0.000000 6.378565 2.193781 2.264471 0.000000 7.490603 3.766626 3.654666 5.189220 0.000000 6.083501 2.530629 3.378273 4.424881 2.622220 0.000000 6.857686 3.848905 4.680825 5.881804 3.409289 1.559445 0.000000 6.708359 1.448257 2.442211 3.607584 3.473322 1.565173 2.524145 0.000000 6.844429 5.117201 5.888110 6.989742 3.716110 2.600466 1.530171 3.931494 0.000000 4.550417 2.987835 4.030962 4.282595 3.482884 1.534941 2.574064 2.529400 3.103087 0.000000 7.971477 6.384766 7.160544 8.361535 5.012115 3.958712 2.544575 5.064450 1.532353 4.520534 0.000000 6.775264 2.991355 3.264182 4.665224 1.152255 1.470552 2.444012 2.469298 3.026202 2.472951 4.415005 0.000000 4.016227 3.696015 4.947585 4.845096 4.834654 2.535701 3.049056 3.147309 3.547326 1.399717 4.688034 3.770430 0.000000 4.020485 3.505938 4.274416 4.199167 3.481681 2.564023 3.748424 3.524576 3.971185 1.395236 5.462339 2.815613 2.400784 0.000000 8.360885 7.658978 8.400184 9.524810 5.816093 5.148716 3.912359 6.421978 2.548410 5.473066 1.531018 5.402901 5.636858 6.171458 0.000000 2.725077 4.658069 5.884176 5.287901 5.871624 3.826620 4.387136 4.395750 4.643394 2.431201 5.721532 4.901115 1.390621 2.784391 6.447293 0.000000 2.726201 4.508743 5.327791 4.698998 4.812192 3.846739 4.903835 4.676586 4.977966 2.428498 6.376912 4.207006 2.781120 1.393643 6.923555 2.418252 0.000000 5.773215 1.355593 2.216626 1.318229 4.725990 3.381383 4.755562 2.538441 5.908378 3.215116 7.226411 3.958863 3.644792 3.466366 8.428960 4.236750 4.083505 0.000000 1.755212 4.993266 6.037483 5.212418 5.850627 4.328588 5.151512 5.021144 5.251593 2.795207 6.481130 5.064131 2.400440 2.402036 7.041158 1.392721 1.389167 4.423117 0.000000 7.403983 2.091384 1.320948 1.364081 4.562831 4.346632 5.772467 3.480933 6.912480 4.620029 8.260880 4.249279 5.447127 4.576835 9.447048 6.129352 5.365843 2.096984 6.083346 0.000000 6.747062 4.060961 5.086540 6.053715 4.425986 2.166331 1.094713 2.688705 2.160965 2.832152 2.773750 3.381366 2.789688 4.176015 4.201148 4.102394 5.154315 4.816325 5.114308 6.116790 0.000000 7.906807 4.066071 4.670418 6.217890 3.414553 2.163715 1.094978 2.706164 2.161374 3.496527 2.775571 2.645217 4.063399 4.598523 4.202540 5.429969 5.845710 5.177908 6.181698 5.893012 1.753059 0.000000 7.784093 2.053917 2.526634 4.207723 3.505376 2.191946 2.739324 1.089594 4.192501 3.478004 5.148081 2.697410 4.141438 4.436750 6.563377 5.439808 5.671183 3.332877 6.081679 3.764286 3.001100 2.464469 0.000000 6.548490 2.071626 3.259820 3.972862 4.473522 2.167049 2.718664 1.090997 4.154563 2.759438 5.118029 3.397883 2.854105 3.944869 6.524212 4.065285 4.899681 2.748808 4.937947 4.126040 2.423654 3.025136 1.772834 0.000000 7.203876 5.290541 5.846126 7.090728 3.056576 2.829582 2.157710 4.253072 1.095360 3.427761 2.159680 2.683129 4.197621 3.987508 2.775199 5.244942 5.078186 6.149043 5.612007 6.866918 3.063044 2.510335 4.422277 4.719103 0.000000 5.903144 5.285980 6.183144 6.945612 4.155022 2.830817 2.158962 4.242192 1.095225 2.743711 2.160115 3.410098 2.979053 3.487655 2.774445 3.850562 4.259350 5.846408 4.404278 7.058799 2.513532 3.064260 4.743432 4.358531 1.754738 0.000000 7.875677 6.514436 7.432185 8.483290 5.752650 4.233853 2.767998 5.147616 2.160040 4.671409 1.097124 4.995278 4.521965 5.763879 2.161645 5.504727 6.571127 7.266141 6.450721 8.505243 2.545303 3.093197 5.291316 4.966215 3.063552 2.512147 0.000000 8.891058 6.518226 7.154256 8.602247 5.015979 4.232719 2.767361 5.157011 2.159162 5.102487 1.096566 4.529422 5.402629 6.078017 2.161388 6.555516 7.127709 7.511684 7.327397 8.346485 3.090167 2.546724 5.006274 5.286275 2.509557 3.062994 1.754828 0.000000 4.854396 3.922088 5.228333 5.320013 5.280549 2.736487 2.806003 3.093146 3.485711 2.162315 4.361312 4.151839 1.083697 3.391469 5.458597 2.129323 3.864596 4.028396 3.373494 5.862448 2.178757 3.742124 3.959217 2.499458 4.335566 3.087639 3.984359 5.013988 0.000000 4.864274 3.586484 4.017158 4.215667 2.774243 2.776324 4.043567 3.743216 4.224193 2.152567 5.751869 2.436743 3.388400 1.083067 6.411910 3.867351 2.138110 3.727500 3.377569 4.320333 4.690557 4.717318 4.487147 4.411808 3.963122 3.927424 6.223892 6.244946 4.297747 0.000000 9.271480 8.544204 9.291903 10.472824 6.779818 6.073459 4.720280 7.243344 3.501404 6.459004 2.181767 6.372743 6.520667 7.226145 1.093115 7.321864 7.961793 9.345707 7.998674 10.381224 4.879392 4.881090 7.305811 7.271351 3.779875 3.779687 2.503979 2.503906 6.221770 7.489316 0.000000 8.692381 7.816537 8.411551 9.641675 5.458748 5.308698 4.233195 6.662122 2.811014 5.704733 2.177600 5.260127 6.104387 6.224498 1.094185 6.928884 7.036497 8.640908 7.351522 9.455811 4.759935 4.423745 6.748417 6.933536 2.591145 3.131517 3.077304 2.523470 6.070523 6.286266 1.767319 0.000000 7.643041 7.813794 8.651111 9.535290 6.146812 5.309960 4.234174 6.655356 2.811962 5.320188 2.178491 5.668955 5.335580 5.915932 1.094431 5.937508 6.467922 8.427273 6.471791 9.597472 4.424104 4.762169 6.964528 6.691769 3.133943 2.591333 2.524779 3.077643 5.246938 6.265005 1.767507 1.766349 0.000000 2.861257 5.438045 6.723247 6.015351 6.882802 4.689512 5.048337 5.121330 5.293506 3.413147 6.170827 5.872493 2.154684 3.866788 6.864929 1.082407 3.396949 4.946380 2.150326 6.945872 4.562314 6.079031 6.138051 4.596418 6.018983 4.478963 5.778092 7.038902 2.456099 4.949723 7.639570 7.470915 6.288887 0.000000 2.865938 5.204614 5.836966 5.067649 5.223335 4.716682 5.830432 5.541101 5.809392 3.408457 7.222996 4.822533 3.863303 2.154670 7.646953 3.397824 1.082197 4.705940 2.147750 5.709801 6.170561 6.727165 6.495005 5.860904 5.761622 5.095823 7.500197 7.965807 4.946744 2.464789 8.704680 7.650986 7.161221 4.288584 0.000000 5.003243 2.143010 3.243720 2.146083 5.305403 3.542428 4.775727 2.875607 5.853809 3.014600 7.120035 4.408018 3.037900 3.369465 8.287598 3.424544 3.723646 1.078923 3.739897 3.155125 4.645312 5.365302 3.827379 2.728111 6.244008 5.635696 7.032500 7.528684 3.410912 3.922690 9.184614 8.608243 8.175281 4.009809 4.451831 0.000000 8.215672 3.131757 2.099064 2.154743 5.079456 5.281636 6.696657 4.465759 7.794467 5.594754 9.147114 4.976543 6.485726 5.415419 10.301955 7.128146 6.163819 3.137535 6.973847 1.079036 7.109486 6.738047 4.610966 5.158981 7.649253 7.977284 9.453949 9.178577 6.931068 5.013950 11.242618 10.234531 10.484096 7.960980 6.368373 4.166658 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2936081 0.2658998 0.1592406 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= 566 565 565 565 566 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.9348196869 37 37 37 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 -0.0415041200 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1622.2091433953 37 37 37 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 -0.0416829912 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1625.9875904513 37 37 37 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 -0.0418953524 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.3039649798 37 37 37 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 -0.0417267622 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.3825565286 37 37 37 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 -0.0417351214 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.3815616216 37 37 37 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 -0.0417348745 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.1846727626 37 37 37 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 -0.0417211289 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.1037410637 37 37 37 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 -0.0417235350 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1623.7056788803 37 37 37 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 -0.0417007313 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1623.4696635717 37 37 37 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 -0.0416884307 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1623.3510099542 37 37 37 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 -0.0416816078 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1623.3673907207 37 37 37 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 -0.0416834267 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1623.3822777829 37 37 37 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 -0.0416843202 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= 550 RedAO= T EigKep= 1.06D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.39D-07 NBFU= 548 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= 566 565 565 565 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.76794819072 -1260.95130925989 -0.183361069171 -1261.21205550412 -0.260746244223 -1260.81154720532 0.400508298801 -1261.24382394703 -0.432276741710 -1261.28473776714 -0.040913820116 -1261.28509943019 -0.000361663047 -1261.28511549722 -0.000016067035 -1261.28511796446 -0.000002467237 -1261.28511836336 -0.000000398896 -1261.28511838324 -0.000000019882 -1261.28511838676 -0.000000003520 -1261.28511838696 -0.000000000203 -1261.28511838698 -0.000000000018 -1261.28511838712 -0.000000000140 -1261.28511838694 0.000000000184 -1261.28511839 16 1.257244233204e+03 -6.228375307821e+03 2.072535653030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. 1.19442235e+00 9.07618269e-01 -1.63526580e+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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010045821 0.010506143 0.001093845 0.005077024 0.006669269 -0.008136015 0.012095381 -0.013085680 0.006764169 -0.015549456 -0.000276331 0.002320229 0.001783155 -0.002427780 0.006074553 0.001322090 -0.000718509 0.002655103 0.002914925 -0.000972037 -0.003786740 0.005875684 -0.000717419 -0.007523787 0.000144513 0.001171395 0.001704823 0.000077338 0.001026585 -0.000132590 0.001120974 -0.000456199 -0.001654669 -0.000402115 0.000621193 -0.001549543 0.002649022 -0.000241801 -0.004802098 0.000459698 -0.002685027 0.004452625 0.002291442 0.002285111 0.001108112 0.000102731 0.002554562 -0.004735131 -0.002037894 -0.000407526 0.005145686 -0.003446931 0.013440895 -0.009854269 0.004236789 -0.004479308 -0.000452867 -0.008606301 -0.011812284 0.010235957 -0.000435702 0.000437632 -0.000527262 0.000613591 -0.000724677 0.000243847 0.000194938 -0.000834855 0.000572500 -0.000721045 0.000568294 -0.000114766 0.000012722 -0.000620410 0.000993607 -0.000961518 0.000828172 -0.000154047 -0.000603609 0.000576903 -0.001777581 0.000893714 -0.001610209 -0.000032235 0.000240100 -0.000246129 -0.000315663 0.000629022 -0.000857233 0.000256922 0.002100054 0.000632930 -0.001033095 0.000301358 -0.000936929 0.002170182 -0.001520989 0.001870972 0.000100142 -0.000576256 0.000932382 -0.000526094 -0.000870306 0.000495192 0.000671649 0.000798673 0.000054029 0.000223956 -0.000156995 -0.000561316 0.000320545 0.015549456 0.004196149 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.28771768880 -1261.28771878021 -0.000001091405 -1261.28771878632 -0.000000006107 -1261.28771879283 -0.000000006511 -1261.28771879421 -0.000000001379 -1261.28771879442 -0.000000000208 -1261.28771879434 0.000000000078 -1261.28771879432 0.000000000012 -1261.28771879444 -0.000000000120 -1261.28771879 9 1.256700973345e+03 -6.200003033308e+03 2.058673747706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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) PT85369.900S Tue Jul 27 10:52:18 2021 1.26763837e+00 8.45512482e-01 -1.62076198e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.2877188 5.395E-9 5.614E-6 -1.2609646,-4.9338836,6.1948483,0.48218,-6.0182137,3.4748667 C01 [X(C15H17Cl1N4)] 1.0203507 1.1057488 -1.6385579 -0.000013037 0.000012414 0.000003622 -0.000016898 0.000008026 0.000014626 0.000001379 -0.000003627 -0.000001483 0.000001816 0.000000062 0.000002721 -0.000000866 0.000003328 -0.000007781 -0.000003951 -0.000003093 0.000011496 0.000001050 0.000002072 0.000002277 -0.000003461 -0.000008328 0.000001681 0.000001261 -0.000001626 -0.000002768 0.000002781 -0.000002048 -0.000002657 -0.000001808 -0.000000660 0.000001750 0.000002270 -0.000002542 -0.000000027 0.000000648 -0.000002501 0.000001168 0.000003555 -0.000004087 -0.000000669 -0.000000430 0.000000794 -0.000000656 -0.000009306 0.000011943 -0.000002347 -0.000010736 0.000008536 0.000006243 0.000010062 -0.000014271 -0.000004647 0.000019812 -0.000021472 -0.000000324 0.000008915 0.000011995 -0.000013521 0.000001364 0.000000706 -0.000001196 0.000001748 0.000000720 -0.000003479 -0.000000446 0.000000375 -0.000005361 0.000001305 0.000000094 -0.000002227 -0.000000200 0.000000947 0.000000344 0.000000858 0.000001064 0.000000211 0.000000218 0.000000958 -0.000001032 0.000000430 0.000001561 -0.000001230 -0.000000233 -0.000000055 0.000000473 0.000001211 -0.000002258 0.000000582 0.000000385 0.000001469 0.000000390 0.000000446 0.000000742 -0.000000012 0.000000197 0.000001097 0.000000107 0.000000054 -0.000001364 0.000002411 0.000001437 -0.000001885 0.000000305 -0.000003218 0.000001982 0.000001202 0.000001386 -0.000001069 -0.000000192 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ01 PAULAPLA Optimization myclobutanil CONF22 gas EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization myclobutanil CONF22 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 35 14 14 14 14 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 1 1 1 34.9688527 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 3 2 2 2 2 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 1 1 1 14.2400000 4.5500000 4.5500000 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 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 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF22/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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7552 1.3603 1.4483 1.3556 1.3209 1.3182 1.3641 1.1523 1.5594 1.5652 1.5349 1.4706 1.5302 1.0947 1.095 1.0896 1.091 1.5324 1.0954 1.0952 1.3997 1.3952 1.531 1.0971 1.0966 1.3906 1.0837 1.3936 1.0831 1.0931 1.0942 1.0944 1.3927 1.0824 1.3892 1.0822 1.0789 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.7863 109.4084 129.7092 102.5142 102.8349 107.7679 112.5761 107.495 109.3502 108.8217 110.7161 114.6325 108.1351 107.9204 109.7112 109.7278 106.3742 114.1787 107.2124 108.523 110.0193 108.0124 108.7813 112.3775 109.4183 109.5242 109.4225 109.4644 106.4583 119.4785 122.0273 118.4024 112.5882 109.3483 109.3121 109.5653 109.5777 106.2494 121.218 120.5495 118.2325 121.0986 120.059 118.8414 111.398 110.9999 111.0562 107.8002 107.7992 107.6197 119.1812 120.7061 120.1127 119.3485 120.4619 120.1882 110.2553 122.9446 126.7982 119.4747 119.7742 120.7511 114.9859 121.6737 123.339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 5 5 12 12 6 6 3 3 -1 -2 182.111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2437 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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 177.0299 0.2621 -94.2796 27.8569 145.1962 81.7565 -156.1069 -38.7677 -0.3927 179.1323 -176.7828 2.7423 -0.0566 179.5224 0.3309 -179.1713 -0.1707 -179.7418 178.8464 56.1207 -58.5681 58.1796 -64.5461 -179.2349 -64.0102 173.2641 58.5753 179.3379 58.753 -59.8537 -57.9914 -178.5764 62.817 63.0592 -57.5257 -176.1324 50.5966 -132.9419 -69.1578 107.3037 170.9489 -12.5896 179.9595 58.1945 -58.1477 -58.1696 -179.9346 63.7231 58.3565 -63.4085 -179.7508 179.9957 57.9567 -57.9752 -58.2417 179.7193 63.7874 58.069 -63.97 -179.902 176.6701 -3.3211 0.0804 -179.9108 -176.5933 3.0331 -0.0952 179.5311 179.9823 59.8427 -59.8413 -58.1015 -178.2411 62.075 58.1035 -62.0361 178.28 -0.0856 179.8534 179.9058 -0.1552 0.1153 179.685 -179.5154 0.0542 -179.8618 0.105 0.1988 -179.8344 179.8471 -0.1196 0.2763 -179.6904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00181 0.00240 0.00302 0.00394 0.00445 0.00594 0.00721 0.01524 0.01736 0.01759 0.02102 0.02242 0.02320 0.02532 0.02611 0.02821 0.02993 0.03411 0.03691 0.03821 0.03863 0.03906 0.04003 0.04020 0.04312 0.04564 0.04597 0.05120 0.05777 0.05815 0.06385 0.06662 0.07074 0.07220 0.07391 0.07583 0.07985 0.08187 0.08533 0.09917 0.10837 0.11406 0.11580 0.11625 0.11813 0.12112 0.12176 0.12442 0.12909 0.13648 0.13816 0.16004 0.16164 0.17346 0.17569 0.17767 0.18464 0.18797 0.19864 0.19978 0.20782 0.22345 0.22510 0.23149 0.25374 0.25607 0.25787 0.26233 0.28020 0.28607 0.29038 0.29421 0.31189 0.31646 0.31963 0.32486 0.32656 0.32964 0.33007 0.33077 0.33197 0.33386 0.33689 0.33881 0.33942 0.34173 0.34726 0.35957 0.36070 0.36203 0.36277 0.36941 0.37038 0.38460 0.41228 0.41352 0.42642 0.45743 0.46502 0.46666 0.50643 0.50995 0.60375 1.25239 Angle between quadratic step and forces= 77.39 degrees. 1 2 0.00031061 0.00000008 0.00000007 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 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 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 3.31687 2.57052 2.73681 2.56170 2.49623 2.49109 2.57774 2.17745 2.94692 2.95775 2.90062 2.77894 2.89160 2.06871 2.06921 2.05903 2.06169 2.89573 2.06993 2.06968 2.64508 2.63661 2.89321 2.07326 2.07221 2.62789 2.04789 2.63360 2.04670 2.06569 2.06771 2.06818 2.63186 2.04545 2.62515 2.04506 2.03887 2.03908 2.10812 1.90954 2.26385 1.78921 1.79481 1.88090 1.96482 1.87614 1.90852 1.89930 1.93236 2.00071 1.88731 1.88357 1.91482 1.91511 1.85658 1.99279 1.87121 1.89408 1.92020 1.88517 1.89859 1.96136 1.90971 1.91156 1.90978 1.91051 1.85805 2.08529 2.12978 2.06651 1.96503 1.90849 1.90786 1.91227 1.91249 1.85440 2.11565 2.10399 2.06355 2.11357 2.09542 2.07417 1.94426 1.93731 1.93830 1.88147 1.88145 1.87832 2.08010 2.10672 2.09636 2.08302 2.10246 2.09768 1.92432 2.14579 2.21305 2.08523 2.09045 2.10750 2.00688 2.12361 2.15267 3.17844 3.16330 3.08975 0.00457 -1.64549 0.48619 2.53415 1.42692 -2.72458 -0.67662 -0.00685 3.12645 -3.08544 0.04786 -0.00099 3.13326 0.00578 -3.12713 -0.00298 -3.13709 3.12146 0.97949 -1.02221 1.01543 -1.12654 -3.12824 -1.11719 3.02403 1.02233 3.13004 1.02543 -1.04464 -1.01214 -3.11675 1.09636 1.10059 -1.00401 -3.07409 0.88308 -2.32027 -1.20703 1.87280 2.98362 -0.21973 3.14089 1.01569 -1.01487 -1.01525 -3.14045 1.11218 1.01851 -1.10669 -3.13724 3.14152 1.01154 -1.01186 -1.01651 3.13669 1.11330 1.01349 -1.11649 -3.13988 3.08348 -0.05796 0.00140 -3.14004 -3.08213 0.05294 -0.00166 3.13341 3.14128 1.04445 -1.04443 -1.01406 -3.11089 1.08341 1.01410 -1.08273 3.11157 -0.00149 3.13903 3.13995 -0.00271 0.00201 3.13609 -3.13314 0.00095 -3.13918 0.00183 0.00347 -3.13870 3.13892 -0.00209 0.00482 -3.13619 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00003 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 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00004 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00027 -0.00006 -0.00019 -0.00016 -0.00019 0.00021 0.00024 0.00021 0.00008 -0.00001 -0.00029 -0.00037 0.00002 0.00005 -0.00006 0.00003 0.00002 -0.00000 -0.00010 -0.00010 -0.00009 -0.00009 -0.00010 -0.00008 -0.00010 -0.00010 -0.00009 -0.00007 -0.00009 -0.00006 -0.00007 -0.00009 -0.00006 -0.00006 -0.00008 -0.00005 0.00009 0.00011 0.00008 0.00011 0.00007 0.00010 -0.00041 -0.00041 -0.00040 -0.00039 -0.00039 -0.00039 -0.00042 -0.00042 -0.00041 -0.00020 -0.00021 -0.00020 -0.00018 -0.00019 -0.00019 -0.00021 -0.00021 -0.00021 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 -0.00011 -0.00010 -0.00011 -0.00009 -0.00009 -0.00009 -0.00011 -0.00010 -0.00011 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00010 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00003 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 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00004 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00027 -0.00006 -0.00019 -0.00016 -0.00019 0.00021 0.00024 0.00021 0.00008 -0.00001 -0.00029 -0.00037 0.00002 0.00005 -0.00006 0.00003 0.00002 -0.00000 -0.00010 -0.00010 -0.00009 -0.00009 -0.00010 -0.00008 -0.00010 -0.00010 -0.00009 -0.00007 -0.00009 -0.00006 -0.00007 -0.00009 -0.00006 -0.00006 -0.00008 -0.00005 0.00009 0.00011 0.00008 0.00011 0.00007 0.00010 -0.00041 -0.00041 -0.00040 -0.00039 -0.00039 -0.00039 -0.00042 -0.00042 -0.00041 -0.00020 -0.00021 -0.00020 -0.00018 -0.00019 -0.00019 -0.00021 -0.00021 -0.00021 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 -0.00011 -0.00010 -0.00011 -0.00009 -0.00009 -0.00009 -0.00011 -0.00010 -0.00011 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 3.31697 2.57051 2.73680 2.56167 2.49622 2.49109 2.57772 2.17744 2.94696 2.95775 2.90062 2.77892 2.89161 2.06871 2.06921 2.05903 2.06169 2.89573 2.06993 2.06968 2.64509 2.63662 2.89321 2.07327 2.07221 2.62791 2.04789 2.63363 2.04670 2.06569 2.06771 2.06818 2.63185 2.04544 2.62513 2.04505 2.03887 2.03908 2.10809 1.90955 2.26388 1.78919 1.79480 1.88092 1.96482 1.87612 1.90851 1.89930 1.93237 2.00073 1.88733 1.88357 1.91481 1.91511 1.85656 1.99278 1.87122 1.89410 1.92023 1.88517 1.89855 1.96137 1.90973 1.91155 1.90977 1.91051 1.85804 2.08530 2.12977 2.06651 1.96504 1.90850 1.90786 1.91227 1.91249 1.85439 2.11566 2.10397 2.06355 2.11357 2.09542 2.07418 1.94426 1.93732 1.93830 1.88146 1.88145 1.87832 2.08008 2.10672 2.09639 2.08300 2.10246 2.09770 1.92432 2.14581 2.21302 2.08521 2.09043 2.10755 2.00690 2.12359 2.15267 3.17845 3.16329 3.09002 0.00451 -1.64569 0.48603 2.53396 1.42713 -2.72434 -0.67641 -0.00677 3.12644 -3.08573 0.04749 -0.00096 3.13331 0.00571 -3.12710 -0.00296 -3.13709 3.12136 0.97939 -1.02229 1.01533 -1.12664 -3.12832 -1.11729 3.02393 1.02225 3.12996 1.02534 -1.04471 -1.01221 -3.11684 1.09630 1.10053 -1.00409 -3.07414 0.88317 -2.32016 -1.20695 1.87291 2.98370 -0.21963 3.14048 1.01528 -1.01527 -1.01564 -3.14084 1.11179 1.01810 -1.10711 -3.13766 3.14131 1.01133 -1.01206 -1.01669 3.13651 1.11311 1.01329 -1.11670 -3.14009 3.08351 -0.05794 0.00141 -3.14003 -3.08217 0.05291 -0.00167 3.13340 3.14118 1.04435 -1.04454 -1.01415 -3.11098 1.08332 1.01399 -1.08284 3.11146 -0.00150 3.13903 3.13995 -0.00270 0.00202 3.13610 -3.13314 0.00095 -3.13918 0.00183 0.00347 -3.13871 3.13892 -0.00208 0.00482 -3.13619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001492 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.065779e-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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7552 1.3603 1.4483 1.3556 1.3209 1.3182 1.3641 1.1523 1.5594 1.5652 1.5349 1.4706 1.5302 1.0947 1.095 1.0896 1.091 1.5324 1.0954 1.0952 1.3997 1.3952 1.531 1.0971 1.0966 1.3906 1.0837 1.3936 1.0831 1.0931 1.0942 1.0944 1.3927 1.0824 1.3892 1.0822 1.0789 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.7863 109.4084 129.7092 102.5142 102.8349 107.7679 112.5761 107.495 109.3502 108.8217 110.7161 114.6325 108.1351 107.9204 109.7112 109.7278 106.3742 114.1787 107.2124 108.523 110.0193 108.0124 108.7813 112.3775 109.4183 109.5242 109.4225 109.4644 106.4583 119.4785 122.0273 118.4024 112.5882 109.3483 109.3121 109.5653 109.5777 106.2494 121.218 120.5495 118.2325 121.0986 120.059 118.8414 111.398 110.9999 111.0562 107.8002 107.7992 107.6197 119.1812 120.7061 120.1127 119.3485 120.4619 120.1882 110.2553 122.9446 126.7982 119.4747 119.7742 120.7511 114.9859 121.6737 123.339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 3 -1 182.111 -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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 177.0299 0.2621 -94.2796 27.8569 145.1962 81.7565 -156.1069 -38.7677 -0.3927 179.1323 -176.7828 2.7423 -0.0566 179.5224 0.3309 -179.1713 -0.1707 -179.7418 178.8464 56.1207 -58.5681 58.1796 -64.5461 -179.2349 -64.0102 173.2641 58.5753 179.3379 58.753 -59.8537 -57.9914 -178.5764 62.817 63.0592 -57.5257 -176.1324 50.5966 -132.9419 -69.1578 107.3037 170.9489 -12.5896 179.9595 58.1945 -58.1477 -58.1696 -179.9346 63.7231 58.3565 -63.4085 -179.7508 179.9957 57.9567 -57.9752 -58.2417 179.7193 63.7874 58.069 -63.97 -179.902 176.6701 -3.3211 0.0804 -179.9108 -176.5933 3.0331 -0.0952 179.5311 179.9823 59.8427 -59.8413 -58.1015 -178.2411 62.075 58.1035 -62.0361 178.28 -0.0856 179.8534 179.9058 -0.1552 0.1153 179.685 -179.5154 0.0542 -179.8618 0.105 0.1988 -179.8344 179.8471 -0.1196 0.2763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 570 A 550 A 550 873 570 76 76 1623.3822777829 37 37 37 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 -0.0416843202 0.000000 6.554270 0.000000 7.557482 1.360259 0.000000 6.378565 2.193781 2.264471 0.000000 7.490603 3.766626 3.654666 5.189220 0.000000 6.083501 2.530629 3.378273 4.424881 2.622220 0.000000 6.857686 3.848905 4.680825 5.881804 3.409289 1.559445 0.000000 6.708359 1.448257 2.442211 3.607584 3.473322 1.565173 2.524145 0.000000 6.844429 5.117201 5.888110 6.989742 3.716110 2.600466 1.530171 3.931494 0.000000 4.550417 2.987835 4.030962 4.282595 3.482884 1.534941 2.574064 2.529400 3.103087 0.000000 7.971477 6.384766 7.160544 8.361535 5.012115 3.958712 2.544575 5.064450 1.532353 4.520534 0.000000 6.775264 2.991355 3.264182 4.665224 1.152255 1.470552 2.444012 2.469298 3.026202 2.472951 4.415005 0.000000 4.016227 3.696015 4.947585 4.845096 4.834654 2.535701 3.049056 3.147309 3.547326 1.399717 4.688034 3.770430 0.000000 4.020485 3.505938 4.274416 4.199167 3.481681 2.564023 3.748424 3.524576 3.971185 1.395236 5.462339 2.815613 2.400784 0.000000 8.360885 7.658978 8.400184 9.524810 5.816093 5.148716 3.912359 6.421978 2.548410 5.473066 1.531018 5.402901 5.636858 6.171458 0.000000 2.725077 4.658069 5.884176 5.287901 5.871624 3.826620 4.387136 4.395750 4.643394 2.431201 5.721532 4.901115 1.390621 2.784391 6.447293 0.000000 2.726201 4.508743 5.327791 4.698998 4.812192 3.846739 4.903835 4.676586 4.977966 2.428498 6.376912 4.207006 2.781120 1.393643 6.923555 2.418252 0.000000 5.773215 1.355593 2.216626 1.318229 4.725990 3.381383 4.755562 2.538441 5.908378 3.215116 7.226411 3.958863 3.644792 3.466366 8.428960 4.236750 4.083505 0.000000 1.755212 4.993266 6.037483 5.212418 5.850627 4.328588 5.151512 5.021144 5.251593 2.795207 6.481130 5.064131 2.400440 2.402036 7.041158 1.392721 1.389167 4.423117 0.000000 7.403983 2.091384 1.320948 1.364081 4.562831 4.346632 5.772467 3.480933 6.912480 4.620029 8.260880 4.249279 5.447127 4.576835 9.447048 6.129352 5.365843 2.096984 6.083346 0.000000 6.747062 4.060961 5.086540 6.053715 4.425986 2.166331 1.094713 2.688705 2.160965 2.832152 2.773750 3.381366 2.789688 4.176015 4.201148 4.102394 5.154315 4.816325 5.114308 6.116790 0.000000 7.906807 4.066071 4.670418 6.217890 3.414553 2.163715 1.094978 2.706164 2.161374 3.496527 2.775571 2.645217 4.063399 4.598523 4.202540 5.429969 5.845710 5.177908 6.181698 5.893012 1.753059 0.000000 7.784093 2.053917 2.526634 4.207723 3.505376 2.191946 2.739324 1.089594 4.192501 3.478004 5.148081 2.697410 4.141438 4.436750 6.563377 5.439808 5.671183 3.332877 6.081679 3.764286 3.001100 2.464469 0.000000 6.548490 2.071626 3.259820 3.972862 4.473522 2.167049 2.718664 1.090997 4.154563 2.759438 5.118029 3.397883 2.854105 3.944869 6.524212 4.065285 4.899681 2.748808 4.937947 4.126040 2.423654 3.025136 1.772834 0.000000 7.203876 5.290541 5.846126 7.090728 3.056576 2.829582 2.157710 4.253072 1.095360 3.427761 2.159680 2.683129 4.197621 3.987508 2.775199 5.244942 5.078186 6.149043 5.612007 6.866918 3.063044 2.510335 4.422277 4.719103 0.000000 5.903144 5.285980 6.183144 6.945612 4.155022 2.830817 2.158962 4.242192 1.095225 2.743711 2.160115 3.410098 2.979053 3.487655 2.774445 3.850562 4.259350 5.846408 4.404278 7.058799 2.513532 3.064260 4.743432 4.358531 1.754738 0.000000 7.875677 6.514436 7.432185 8.483290 5.752650 4.233853 2.767998 5.147616 2.160040 4.671409 1.097124 4.995278 4.521965 5.763879 2.161645 5.504727 6.571127 7.266141 6.450721 8.505243 2.545303 3.093197 5.291316 4.966215 3.063552 2.512147 0.000000 8.891058 6.518226 7.154256 8.602247 5.015979 4.232719 2.767361 5.157011 2.159162 5.102487 1.096566 4.529422 5.402629 6.078017 2.161388 6.555516 7.127709 7.511684 7.327397 8.346485 3.090167 2.546724 5.006274 5.286275 2.509557 3.062994 1.754828 0.000000 4.854396 3.922088 5.228333 5.320013 5.280549 2.736487 2.806003 3.093146 3.485711 2.162315 4.361312 4.151839 1.083697 3.391469 5.458597 2.129323 3.864596 4.028396 3.373494 5.862448 2.178757 3.742124 3.959217 2.499458 4.335566 3.087639 3.984359 5.013988 0.000000 4.864274 3.586484 4.017158 4.215667 2.774243 2.776324 4.043567 3.743216 4.224193 2.152567 5.751869 2.436743 3.388400 1.083067 6.411910 3.867351 2.138110 3.727500 3.377569 4.320333 4.690557 4.717318 4.487147 4.411808 3.963122 3.927424 6.223892 6.244946 4.297747 0.000000 9.271480 8.544204 9.291903 10.472824 6.779818 6.073459 4.720280 7.243344 3.501404 6.459004 2.181767 6.372743 6.520667 7.226145 1.093115 7.321864 7.961793 9.345707 7.998674 10.381224 4.879392 4.881090 7.305811 7.271351 3.779875 3.779687 2.503979 2.503906 6.221770 7.489316 0.000000 8.692381 7.816537 8.411551 9.641675 5.458748 5.308698 4.233195 6.662122 2.811014 5.704733 2.177600 5.260127 6.104387 6.224498 1.094185 6.928884 7.036497 8.640908 7.351522 9.455811 4.759935 4.423745 6.748417 6.933536 2.591145 3.131517 3.077304 2.523470 6.070523 6.286266 1.767319 0.000000 7.643041 7.813794 8.651111 9.535290 6.146812 5.309960 4.234174 6.655356 2.811962 5.320188 2.178491 5.668955 5.335580 5.915932 1.094431 5.937508 6.467922 8.427273 6.471791 9.597472 4.424104 4.762169 6.964528 6.691769 3.133943 2.591333 2.524779 3.077643 5.246938 6.265005 1.767507 1.766349 0.000000 2.861257 5.438045 6.723247 6.015351 6.882802 4.689512 5.048337 5.121330 5.293506 3.413147 6.170827 5.872493 2.154684 3.866788 6.864929 1.082407 3.396949 4.946380 2.150326 6.945872 4.562314 6.079031 6.138051 4.596418 6.018983 4.478963 5.778092 7.038902 2.456099 4.949723 7.639570 7.470915 6.288887 0.000000 2.865938 5.204614 5.836966 5.067649 5.223335 4.716682 5.830432 5.541101 5.809392 3.408457 7.222996 4.822533 3.863303 2.154670 7.646953 3.397824 1.082197 4.705940 2.147750 5.709801 6.170561 6.727165 6.495005 5.860904 5.761622 5.095823 7.500197 7.965807 4.946744 2.464789 8.704680 7.650986 7.161221 4.288584 0.000000 5.003243 2.143010 3.243720 2.146083 5.305403 3.542428 4.775727 2.875607 5.853809 3.014600 7.120035 4.408018 3.037900 3.369465 8.287598 3.424544 3.723646 1.078923 3.739897 3.155125 4.645312 5.365302 3.827379 2.728111 6.244008 5.635696 7.032500 7.528684 3.410912 3.922690 9.184614 8.608243 8.175281 4.009809 4.451831 0.000000 8.215672 3.131757 2.099064 2.154743 5.079456 5.281636 6.696657 4.465759 7.794467 5.594754 9.147114 4.976543 6.485726 5.415419 10.301955 7.128146 6.163819 3.137535 6.973847 1.079036 7.109486 6.738047 4.610966 5.158981 7.649253 7.977284 9.453949 9.178577 6.931068 5.013950 11.242618 10.234531 10.484096 7.960980 6.368373 4.166658 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2936081 0.2658998 0.1592406 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= 550 RedAO= T EigKep= 1.06D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.39D-07 NBFU= 548 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= 566 565 565 565 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28771879444 -1261.28771879 1 1.256700972799e+03 -6.200003033038e+03 2.058673747982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11447 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 830000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.32% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 1.94D+02 5.18D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 5.33D+01 1.44D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 8.00D-01 7.78D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 3.30D-03 4.20D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 8.32D-06 2.57D-04. 101 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.17D-08 9.34D-06. 35 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.55D-11 4.16D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.07D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 694 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.800 -18.476 224.636 -10.261 -13.966 174.088 292.846 -45.123 327.255 -24.538 -35.520 310.098 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66707.300S Tue Jul 27 12:01:53 2021 1.26763787e+00 8.45513564e-01 -1.62076294e+00 2.16800274e+02 -1.84757194e+01 2.24636251e+02 -1.02606685e+01 -1.39658619e+01 1.74088291e+02 -3.1970 0.0015 0.0019 0.0027 1.7424 3.9412 18.5766 34.4173 46.1986 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5723 34.4161 46.1928 52.2656 57.4181 64.2434 93.5612 111.2364 126.6953 138.1395 163.6702 182.9930 213.8710 230.2716 252.0331 265.1542 316.2351 331.4695 356.8242 373.2031 417.0575 425.8778 446.3818 450.5434 532.5726 533.9686 637.5515 646.6443 653.5647 674.0485 691.1892 737.6951 749.2910 753.0880 777.3000 801.5846 836.7640 847.1408 857.8783 864.3406 902.1433 910.3296 950.8121 965.5245 972.4422 988.5678 1000.7096 1008.9971 1031.4503 1039.6519 1051.9108 1071.3727 1084.8811 1108.3989 1139.2854 1146.8543 1159.5349 1165.4312 1180.9931 1225.2794 1227.1814 1232.2792 1282.1929 1299.9178 1307.7035 1315.5944 1334.4295 1338.5564 1348.1391 1364.8222 1371.2022 1390.6531 1396.7669 1416.1880 1420.5638 1434.8546 1452.8252 1481.3230 1493.4513 1496.6190 1501.5244 1502.8586 1513.5368 1525.3024 1540.7325 1610.0074 1635.7034 2351.3442 3002.3019 3018.4559 3021.5924 3026.8239 3030.2540 3052.4598 3072.8338 3073.7709 3083.5057 3088.4164 3132.4026 3172.7533 3187.5609 3200.2260 3204.9248 3247.6990 3251.6955 7.1181 4.9741 3.6910 4.8872 5.7439 1.5243 5.7411 7.4891 6.4796 3.2562 6.9256 5.5671 4.1391 2.5542 1.3474 3.9412 4.2839 5.8756 5.2361 3.7026 2.9548 2.9877 3.1604 4.7817 6.4540 3.3812 4.9146 7.1530 5.0186 4.1296 3.6657 3.1285 2.2327 1.6959 4.7166 1.3836 1.3859 1.4569 1.4319 1.9194 1.3995 1.9399 1.3889 1.4244 5.7245 1.5027 3.4624 3.3501 4.0366 3.0198 2.9223 2.4296 3.2060 3.2777 2.2401 1.5655 2.0375 1.6936 2.5099 1.1704 1.5573 1.7911 1.9706 1.3062 2.9373 5.8449 1.3973 1.3305 1.1899 1.3920 1.9072 1.5605 2.1321 1.4094 1.2843 2.6675 3.0587 1.1556 1.0604 1.0807 1.0388 1.0732 1.0961 2.1830 4.0331 6.6390 5.4221 12.6902 1.0595 1.0405 1.0540 1.0985 1.0608 1.1030 1.0927 1.0716 1.1028 1.1014 1.1066 1.0882 1.0893 1.0941 1.0948 1.0959 1.1014 0.0014 0.0035 0.0046 0.0079 0.0112 0.0037 0.0296 0.0546 0.0613 0.0366 0.1093 0.1098 0.1115 0.0798 0.0504 0.1633 0.2524 0.3804 0.3928 0.3038 0.3028 0.3193 0.3710 0.5719 1.0785 0.5680 1.1770 1.7623 1.2630 1.1055 1.0318 1.0031 0.7386 0.5667 1.6790 0.5238 0.5717 0.6160 0.6209 0.8449 0.6711 0.9472 0.7398 0.7824 3.1894 0.8652 2.0429 2.0095 2.5302 1.9231 1.9052 1.6431 2.2232 2.3725 1.7131 1.2131 1.6141 1.3553 2.0626 1.0353 1.3818 1.6025 1.9088 1.3004 2.9595 5.9604 1.4660 1.4046 1.2742 1.5277 2.1128 1.7781 2.4508 1.6655 1.5270 3.2357 3.8038 1.4940 1.3935 1.4261 1.3799 1.4281 1.4794 2.9924 5.6408 10.1393 8.5472 41.3380 5.6267 5.5854 5.6698 5.9295 5.7393 6.0552 6.0787 5.9652 6.1780 6.1897 6.3974 6.4543 6.5211 6.6022 6.6257 6.8106 6.8613 0.6479 0.2625 0.0111 1.7759 0.1172 0.0017 0.9403 1.2483 3.2876 1.4982 2.6166 0.6258 0.3085 0.4736 0.1485 0.0866 1.0360 0.5441 3.8695 3.3765 0.0295 0.2437 2.3729 0.3036 7.8580 17.6644 2.5607 0.5034 2.2860 30.5109 18.5300 13.9466 15.8119 4.3139 1.6253 0.6231 12.2064 11.6880 22.6826 1.9258 6.4937 0.6372 2.5235 0.9966 8.3575 0.8165 8.0299 4.1138 45.2644 9.5303 3.4132 0.8127 1.6252 63.8660 3.1337 2.2846 25.4787 7.8180 3.3924 0.1507 22.5478 3.6775 5.1055 0.5061 35.1523 1.3458 3.6832 0.5427 0.1701 4.0705 2.0918 21.2725 6.3313 1.1670 3.9671 9.7727 24.6857 4.5835 2.2609 6.0358 9.5774 1.9860 12.0701 59.6386 66.1790 1.5692 10.3418 4.0117 21.7066 20.2722 7.0932 7.4398 44.8768 0.0866 13.3020 17.3609 72.0736 40.0863 3.6999 6.3595 0.0760 1.5912 0.2678 1.7753 1.3032 -0.14 -0.14 0.00 0.01 0.07 -0.01 -0.06 0.21 0.17 -0.01 0.22 -0.14 0.11 -0.00 0.02 0.05 -0.02 0.02 0.04 -0.02 -0.00 0.04 -0.02 0.03 0.06 -0.03 -0.02 0.04 -0.03 0.03 0.05 -0.04 -0.05 0.08 -0.01 0.02 0.08 0.01 0.05 -0.05 -0.09 -0.01 0.08 -0.05 -0.06 0.03 -0.02 0.05 -0.10 -0.13 -0.01 0.04 0.08 -0.19 -0.07 -0.09 0.01 -0.07 0.29 0.08 0.03 -0.02 -0.00 0.04 -0.03 -0.01 -0.00 -0.04 0.08 0.08 -0.05 0.02 0.08 -0.04 -0.02 0.07 -0.03 -0.00 0.03 -0.03 -0.04 0.04 -0.04 -0.06 0.15 0.06 0.08 -0.08 -0.13 -0.03 0.07 -0.05 -0.08 0.10 -0.06 -0.07 0.08 -0.05 -0.05 0.06 0.01 0.07 -0.18 -0.18 -0.04 0.10 -0.01 -0.34 -0.12 0.41 0.18 0.15 0.03 0.04 -0.01 -0.05 -0.01 -0.05 0.04 0.10 -0.03 0.00 -0.17 0.01 -0.03 0.04 -0.01 -0.07 0.03 -0.01 -0.04 0.04 0.01 -0.09 0.03 -0.06 0.03 0.01 -0.02 -0.07 0.01 -0.08 0.14 -0.02 -0.00 -0.05 0.04 -0.05 -0.10 -0.01 0.03 -0.03 0.03 -0.16 0.26 -0.07 -0.00 -0.07 -0.00 0.07 -0.00 0.03 0.00 -0.07 -0.17 0.06 -0.02 0.02 -0.07 0.07 -0.00 -0.02 -0.07 0.02 0.03 -0.02 0.07 0.01 -0.10 0.09 0.06 -0.13 0.02 -0.01 0.05 0.01 -0.13 -0.00 0.01 -0.14 0.10 -0.03 0.01 0.18 0.00 -0.09 -0.13 -0.02 0.04 -0.01 0.04 -0.17 0.34 -0.09 -0.10 0.31 -0.06 -0.25 0.22 -0.10 -0.01 -0.09 -0.02 0.12 0.04 0.05 0.04 -0.13 -0.28 -0.10 0.13 0.05 0.04 0.03 -0.00 -0.00 -0.01 0.02 0.00 -0.04 -0.02 -0.01 -0.05 0.01 -0.05 0.02 0.04 -0.01 -0.00 0.03 -0.00 -0.03 0.04 -0.01 0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.02 -0.01 -0.01 -0.05 -0.03 0.01 0.04 0.17 0.09 0.08 -0.18 -0.09 -0.05 -0.02 0.08 -0.15 0.18 0.10 0.08 -0.17 -0.09 -0.06 -0.01 -0.02 0.04 0.01 0.01 0.00 0.00 -0.06 -0.02 0.01 -0.09 0.01 -0.01 -0.04 0.09 0.00 0.01 -0.00 -0.01 0.03 0.03 0.03 0.05 -0.00 -0.00 0.01 -0.05 -0.04 -0.09 -0.08 0.01 -0.00 0.01 0.31 0.16 0.14 -0.31 -0.16 -0.10 -0.03 0.06 -0.18 0.01 0.17 -0.12 -0.04 0.07 -0.23 0.33 0.18 0.13 -0.31 -0.16 -0.12 -0.02 -0.00 0.07 0.01 -0.09 -0.05 0.07 0.07 0.05 0.01 -0.05 -0.03 0.11 0.07 0.19 0.02 -0.11 0.02 0.04 0.04 -0.08 -0.03 0.01 -0.08 -0.03 0.05 -0.07 -0.01 -0.01 -0.07 -0.05 0.02 -0.03 -0.06 -0.00 -0.07 -0.01 -0.01 0.06 -0.00 0.02 -0.08 -0.02 0.04 -0.04 -0.11 -0.05 -0.08 -0.01 -0.11 0.16 0.01 0.06 -0.00 -0.08 -0.04 -0.05 -0.04 -0.15 -0.13 -0.01 0.02 -0.01 0.11 0.03 0.21 -0.03 0.08 -0.06 -0.03 0.05 -0.10 0.03 0.01 -0.10 -0.06 0.00 -0.07 -0.11 0.01 -0.02 -0.03 0.03 -0.04 0.07 0.05 0.07 -0.05 -0.03 0.03 0.01 0.08 -0.03 -0.15 -0.09 -0.11 0.02 -0.13 0.23 -0.09 -0.18 0.15 0.04 -0.09 0.21 0.06 0.10 0.03 -0.11 -0.07 -0.06 -0.12 -0.26 -0.30 0.18 0.10 0.37 0.02 -0.06 -0.04 -0.02 0.03 -0.03 -0.01 0.02 -0.04 0.05 0.17 0.26 -0.05 -0.16 -0.12 0.01 -0.05 -0.07 0.02 -0.04 -0.04 -0.03 0.00 -0.09 -0.04 -0.04 0.03 0.03 -0.04 -0.05 -0.04 0.12 0.06 -0.02 -0.10 -0.09 0.07 -0.01 -0.03 0.01 -0.07 -0.06 -0.15 0.16 0.14 0.07 -0.01 -0.02 0.00 -0.07 -0.05 0.01 0.12 0.16 0.03 -0.05 -0.04 0.04 0.10 0.14 0.05 -0.02 -0.03 0.03 -0.04 -0.04 -0.06 -0.01 -0.14 -0.06 0.04 -0.08 -0.02 -0.10 0.00 -0.10 -0.08 0.09 -0.05 0.17 0.08 0.06 0.17 0.01 0.10 0.01 -0.02 -0.02 -0.09 -0.07 -0.15 0.29 0.17 -0.14 0.12 0.12 -0.26 0.12 0.18 0.10 0.01 -0.01 -0.03 -0.09 -0.06 0.01 0.15 0.20 0.06 0.12 0.17 0.01 0.01 -0.02 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.03 -0.07 0.05 -0.00 0.00 0.01 -0.06 0.13 -0.10 -0.00 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 -0.00 0.03 -0.06 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.07 0.03 -0.02 -0.00 -0.06 0.00 -0.00 0.02 0.01 -0.01 0.01 0.17 -0.23 -0.02 -0.03 -0.11 0.27 -0.20 0.40 0.01 -0.04 0.16 -0.42 0.02 0.00 0.01 -0.02 -0.00 -0.00 -0.05 0.12 -0.11 0.21 -0.35 -0.10 -0.01 -0.09 0.38 0.02 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.06 0.01 0.02 -0.03 -0.01 0.08 -0.14 -0.09 -0.06 -0.05 0.07 0.00 0.35 0.16 0.02 0.01 -0.01 -0.02 -0.02 0.03 -0.09 -0.01 -0.09 0.08 -0.06 0.08 -0.10 -0.02 -0.04 -0.04 -0.00 0.05 0.02 0.16 0.07 0.01 -0.01 -0.02 -0.03 -0.07 -0.07 -0.05 -0.04 -0.04 0.17 -0.00 -0.02 -0.02 -0.07 -0.08 -0.05 0.02 0.07 0.11 -0.02 -0.04 -0.02 -0.14 -0.03 -0.11 -0.06 0.00 -0.09 0.02 0.05 -0.08 -0.05 -0.11 0.17 0.01 -0.18 0.03 -0.13 0.14 -0.07 -0.06 0.08 -0.19 0.11 0.10 0.03 -0.04 0.03 0.02 0.01 -0.01 -0.02 -0.10 -0.09 -0.07 0.01 -0.05 0.27 -0.16 -0.12 0.16 -0.01 -0.03 0.20 0.03 0.00 -0.00 -0.10 -0.09 -0.06 0.09 0.13 0.22 -0.21 -0.07 -0.22 -0.08 -0.03 -0.10 -0.09 0.07 0.11 -0.02 0.06 0.11 -0.16 -0.19 -0.10 0.24 -0.18 -0.13 -0.00 0.02 0.00 -0.01 -0.03 -0.05 -0.12 0.10 0.02 -0.01 -0.06 -0.02 0.09 0.06 0.06 0.01 0.00 0.03 0.08 -0.06 -0.05 0.15 0.09 0.07 0.11 0.09 0.06 -0.10 0.06 0.08 0.16 0.09 0.05 0.11 0.09 0.04 -0.18 -0.08 -0.03 0.10 0.07 0.02 -0.07 -0.10 -0.01 -0.02 -0.01 -0.04 -0.04 -0.04 -0.07 -0.14 0.10 -0.10 -0.21 0.17 0.06 -0.02 -0.10 -0.04 -0.02 -0.07 0.02 0.03 0.01 0.02 0.07 0.03 0.04 0.17 0.09 0.08 0.11 0.09 0.06 -0.07 0.12 0.15 -0.14 0.06 0.09 -0.17 0.03 0.06 0.18 0.09 0.05 0.09 0.10 0.03 -0.24 -0.10 -0.06 -0.02 -0.15 -0.04 -0.06 -0.08 0.10 -0.03 -0.00 -0.00 -0.02 -0.00 0.01 -0.03 -0.03 -0.01 -0.12 0.40 0.13 0.02 -0.02 -0.09 0.03 -0.11 -0.09 -0.03 -0.02 -0.04 0.05 -0.22 0.00 0.07 0.02 -0.10 0.04 -0.06 0.02 -0.03 0.11 -0.02 0.07 0.06 -0.07 0.12 -0.00 -0.07 -0.13 0.08 0.05 0.07 0.06 -0.01 0.12 -0.02 -0.01 -0.04 -0.02 -0.01 0.07 0.01 0.01 -0.02 -0.02 0.00 0.06 -0.04 -0.06 -0.04 -0.14 -0.14 -0.05 -0.03 -0.04 -0.05 -0.04 -0.05 0.08 -0.34 -0.05 0.02 -0.24 0.15 0.02 -0.07 0.02 0.17 0.00 0.04 0.06 0.09 -0.08 0.14 -0.02 -0.08 -0.12 0.23 0.10 -0.13 0.12 0.06 -0.29 0.02 0.01 0.04 0.09 0.01 0.13 -0.05 0.01 -0.05 -0.03 -0.02 -0.01 -0.02 0.00 -0.02 -0.06 0.00 0.00 -0.01 0.03 -0.02 -0.01 0.03 -0.01 -0.00 -0.02 -0.19 0.01 0.04 0.02 -0.02 -0.00 0.01 -0.01 -0.02 -0.00 -0.02 0.01 -0.08 0.21 -0.18 0.04 -0.01 0.00 -0.03 0.10 -0.08 -0.03 -0.00 0.01 0.07 0.01 0.01 0.06 -0.00 0.01 0.02 -0.08 0.08 0.09 0.01 0.02 0.08 0.00 0.02 0.01 -0.01 -0.00 0.07 -0.00 0.02 -0.02 -0.00 0.00 -0.01 -0.21 -0.09 0.09 0.01 0.17 -0.00 -0.03 0.02 -0.01 -0.03 0.01 -0.16 0.44 -0.08 -0.11 0.21 -0.43 0.08 0.19 -0.05 -0.13 0.06 -0.12 0.08 0.01 0.02 0.06 -0.01 0.01 0.05 -0.12 0.14 -0.07 -0.22 0.04 0.12 -0.04 0.19 0.09 0.02 0.03 0.08 -0.00 0.02 0.02 -0.02 -0.01 -0.03 0.01 0.00 0.02 0.03 0.09 0.02 0.06 0.26 -0.07 0.01 0.16 -0.07 -0.06 -0.10 -0.24 -0.19 -0.11 0.10 0.06 -0.03 0.09 0.05 -0.07 0.01 -0.04 0.14 0.14 -0.03 -0.02 0.05 0.05 -0.10 0.16 0.03 0.01 0.03 0.05 -0.03 -0.02 0.03 -0.11 -0.00 -0.02 -0.11 0.09 0.09 0.04 -0.09 -0.00 -0.10 -0.07 -0.06 -0.10 0.01 0.01 0.10 -0.07 -0.03 -0.07 -0.11 -0.05 -0.05 0.07 0.12 -0.05 0.06 0.03 -0.15 -0.03 -0.07 0.24 -0.04 -0.18 0.07 0.14 -0.11 -0.05 0.15 -0.03 0.06 0.17 0.03 0.01 0.21 0.06 0.03 -0.03 0.06 -0.12 0.02 -0.03 -0.13 0.10 0.12 0.08 0.06 0.12 0.05 0.04 0.07 -0.00 -0.13 0.00 -0.09 -0.08 -0.10 -0.10 0.06 0.02 0.13 -0.18 -0.10 -0.16 0.12 -0.05 -0.03 -0.07 0.21 0.00 0.07 0.15 -0.03 -0.10 -0.11 0.00 -0.03 0.12 0.08 0.04 -0.00 0.01 0.05 -0.01 0.02 -0.09 0.21 -0.08 0.04 0.05 -0.02 0.04 -0.03 0.07 0.06 0.04 -0.00 0.01 -0.03 -0.00 -0.02 -0.10 0.02 -0.01 -0.07 0.05 0.06 0.02 0.02 -0.09 -0.16 -0.02 -0.07 -0.11 0.00 -0.18 0.06 0.02 -0.06 -0.14 -0.02 0.06 -0.04 -0.02 0.07 -0.07 -0.00 0.06 -0.02 0.07 -0.16 0.19 -0.31 -0.16 0.39 0.01 0.03 0.10 -0.00 0.02 0.04 -0.08 0.07 0.06 -0.00 0.05 0.04 -0.01 -0.01 -0.12 0.03 0.01 -0.06 0.05 0.06 0.03 0.01 0.07 -0.00 0.01 0.07 0.03 0.05 -0.13 -0.18 -0.04 -0.09 -0.10 -0.01 -0.31 0.08 0.05 0.16 -0.13 -0.04 -0.01 -0.06 0.09 -0.05 0.01 -0.00 -0.04 0.00 0.00 -0.06 -0.02 0.03 0.10 0.01 -0.03 -0.03 -0.01 -0.02 0.03 0.01 0.17 -0.04 -0.01 -0.03 -0.06 0.12 0.18 0.00 -0.00 -0.12 -0.08 0.05 0.11 -0.07 0.01 -0.01 0.03 0.01 -0.12 0.04 -0.01 -0.11 0.15 -0.01 -0.09 0.06 0.03 -0.09 0.07 -0.00 -0.09 -0.07 -0.01 0.01 0.07 0.00 -0.07 -0.04 -0.01 0.02 0.15 -0.08 0.12 0.09 0.02 0.31 -0.06 -0.02 -0.03 -0.04 -0.01 -0.03 -0.07 0.19 0.21 -0.09 0.11 0.09 -0.16 0.01 0.10 -0.16 0.01 0.09 0.03 0.00 -0.12 0.04 -0.02 -0.12 0.04 -0.09 -0.33 0.38 -0.01 -0.12 0.25 0.03 0.00 0.06 0.05 -0.08 0.08 -0.00 -0.08 -0.10 -0.01 0.01 -0.02 -0.02 0.03 0.02 -0.04 -0.06 -0.02 -0.03 0.01 -0.05 -0.03 0.01 -0.03 0.00 0.01 -0.07 0.07 -0.02 -0.01 0.00 -0.05 -0.03 0.18 -0.08 -0.02 -0.04 -0.02 0.01 0.02 0.08 -0.04 -0.04 0.01 0.00 0.05 0.05 0.03 0.00 -0.07 -0.00 -0.02 0.03 -0.01 -0.04 0.04 0.10 0.02 -0.03 0.05 -0.00 0.06 0.03 -0.02 0.06 -0.02 -0.02 0.01 0.06 -0.01 0.06 -0.05 -0.00 0.01 -0.10 0.42 0.01 -0.00 0.21 -0.34 -0.02 -0.04 0.00 -0.04 -0.07 -0.04 0.03 -0.17 0.01 0.04 0.03 0.27 -0.03 0.05 0.05 -0.03 0.04 0.02 -0.02 -0.03 0.02 -0.02 -0.06 0.02 0.17 -0.30 0.07 -0.10 0.21 0.06 0.32 0.13 -0.29 0.07 0.02 0.08 0.04 -0.01 0.06 -0.01 -0.02 -0.00 -0.06 0.01 0.02 0.00 0.00 -0.03 -0.02 -0.03 -0.01 -0.03 -0.02 -0.00 -0.01 0.01 0.01 -0.02 0.02 -0.01 -0.00 -0.00 -0.02 0.01 0.03 -0.03 -0.01 -0.02 -0.01 0.02 0.03 -0.02 -0.02 -0.01 0.01 0.07 -0.04 0.05 0.01 -0.00 -0.03 -0.01 -0.00 0.02 -0.01 -0.01 0.02 0.04 0.04 -0.00 0.00 0.00 0.03 0.00 -0.00 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.03 -0.02 0.00 0.01 0.00 0.04 -0.02 0.01 0.04 -0.04 -0.00 -0.02 -0.01 -0.02 -0.03 -0.02 -0.06 0.09 0.01 0.06 0.06 -0.11 0.11 -0.13 0.02 0.07 -0.05 0.16 -0.02 0.00 0.01 -0.01 -0.02 0.01 -0.14 0.46 -0.32 0.50 -0.18 -0.14 -0.25 -0.11 0.39 0.00 0.01 0.04 0.01 -0.00 0.04 -0.00 -0.02 -0.01 -0.03 0.01 0.03 -0.04 0.06 0.00 -0.09 -0.11 -0.13 -0.09 -0.07 -0.06 -0.06 0.02 0.08 0.03 -0.00 0.02 -0.01 -0.04 0.01 0.09 -0.11 0.05 -0.05 -0.04 -0.04 0.15 -0.01 -0.06 -0.00 -0.01 0.01 0.18 0.11 -0.04 -0.03 -0.03 0.02 -0.02 0.01 0.02 -0.01 0.02 0.01 0.15 0.09 0.06 -0.03 0.01 0.02 -0.02 0.03 0.01 -0.09 -0.07 -0.06 -0.03 0.04 0.01 -0.06 0.01 0.07 0.12 -0.25 -0.01 0.05 -0.13 0.20 -0.03 -0.03 -0.05 -0.01 -0.01 -0.02 0.20 0.04 -0.04 0.09 -0.04 -0.07 0.20 0.20 -0.01 0.24 0.14 -0.12 -0.01 0.01 0.02 -0.02 0.04 0.02 0.26 -0.10 0.26 -0.11 0.17 0.13 0.29 0.16 -0.13 -0.02 -0.00 0.01 -0.00 0.02 0.01 -0.10 -0.10 -0.10 -0.04 0.06 0.16 0.01 -0.07 0.09 -0.06 -0.02 -0.13 -0.01 -0.00 -0.09 -0.03 -0.00 0.06 -0.02 -0.09 0.09 -0.01 0.04 0.12 -0.09 0.17 -0.07 0.00 0.02 0.07 0.04 0.02 -0.05 -0.01 0.02 0.06 0.06 -0.04 -0.03 0.06 0.03 0.13 0.05 -0.06 -0.00 -0.03 0.07 0.02 -0.04 0.01 0.02 0.08 -0.03 -0.14 -0.00 0.07 -0.12 -0.08 -0.02 -0.06 0.06 0.00 -0.16 0.02 0.01 0.04 -0.27 0.36 0.02 -0.09 0.19 -0.35 0.01 0.02 0.14 0.13 0.02 0.07 0.04 -0.06 -0.08 0.14 0.06 0.04 0.11 -0.07 -0.05 0.06 -0.04 0.03 0.08 -0.14 0.04 -0.07 0.12 0.06 -0.04 0.15 0.05 -0.02 -0.04 0.00 -0.15 -0.05 0.08 0.13 -0.08 -0.18 -0.05 0.16 -0.18 -0.14 -0.04 -0.08 0.07 0.02 0.11 -0.07 -0.01 0.00 0.03 0.15 0.06 0.09 0.12 0.01 0.00 -0.04 -0.03 0.02 -0.02 0.04 -0.04 -0.06 0.01 -0.00 -0.03 0.02 0.03 -0.04 0.00 0.08 -0.02 -0.05 -0.22 -0.14 -0.06 0.10 0.01 -0.05 -0.05 -0.05 0.03 -0.19 -0.14 -0.06 -0.20 -0.10 -0.07 0.03 0.03 0.03 0.12 0.05 0.02 0.09 0.08 0.01 -0.02 0.09 0.06 0.23 0.16 0.06 0.07 -0.02 -0.05 -0.03 -0.06 0.01 -0.03 -0.04 0.04 -0.09 -0.11 0.09 0.10 -0.11 -0.03 0.10 0.01 -0.05 0.08 -0.02 -0.06 0.13 0.03 -0.04 0.14 0.02 -0.04 -0.31 -0.24 -0.10 -0.34 -0.14 -0.10 0.06 0.08 0.10 -0.03 0.01 0.03 -0.02 0.01 0.03 0.18 0.04 0.01 0.11 0.12 0.01 -0.07 0.12 0.11 0.11 -0.09 -0.11 0.09 -0.12 -0.07 -0.04 0.01 -0.08 0.00 0.02 -0.06 -0.02 -0.01 0.05 0.02 -0.07 -0.10 -0.05 0.15 0.04 -0.02 0.00 0.09 0.04 -0.02 0.12 0.06 -0.00 -0.01 -0.04 0.10 -0.10 0.04 -0.03 -0.06 -0.09 0.27 0.09 -0.06 0.10 -0.09 0.00 -0.04 -0.04 -0.06 -0.01 0.02 -0.05 0.06 0.07 0.01 -0.07 0.12 -0.07 -0.00 -0.03 0.03 -0.06 0.14 0.03 -0.00 0.02 0.04 -0.10 0.05 -0.10 -0.04 0.21 0.04 -0.04 0.44 0.25 -0.23 0.01 0.12 0.03 0.00 0.09 0.01 -0.01 0.03 -0.00 -0.05 0.05 -0.02 -0.07 -0.09 0.13 -0.12 0.07 -0.14 -0.12 -0.01 0.06 0.12 -0.14 -0.03 0.02 -0.12 -0.04 0.01 -0.15 0.17 0.16 0.03 -0.11 0.15 -0.13 -0.01 -0.04 0.08 -0.00 0.07 -0.05 0.10 -0.02 -0.05 0.09 -0.08 0.04 0.09 -0.08 -0.05 -0.05 0.05 -0.04 -0.04 0.08 0.09 -0.07 -0.00 0.03 -0.01 -0.06 0.06 -0.14 0.08 -0.06 0.01 0.02 0.08 -0.04 -0.06 -0.07 0.01 0.05 0.15 -0.03 0.05 0.02 0.02 -0.02 0.08 -0.04 -0.06 0.01 -0.01 -0.02 -0.02 0.01 0.06 0.01 -0.06 0.00 -0.13 0.04 -0.02 -0.05 0.01 0.05 0.06 -0.01 0.01 -0.01 0.07 -0.03 0.10 0.03 -0.15 -0.11 -0.26 0.43 0.35 -0.38 -0.04 -0.11 -0.01 0.02 -0.10 -0.01 0.01 -0.08 -0.02 0.04 -0.09 -0.01 0.06 -0.01 0.09 -0.05 0.11 -0.04 -0.06 -0.03 -0.07 -0.10 0.07 0.00 -0.02 0.06 0.01 -0.02 -0.02 0.03 0.07 0.03 -0.15 0.04 -0.25 0.04 -0.00 0.15 -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 0.01 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 0.00 0.01 0.00 -0.00 -0.03 -0.01 -0.01 -0.16 -0.10 -0.06 0.18 0.11 0.08 0.00 0.00 0.00 0.16 0.10 0.07 -0.17 -0.10 -0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.36 -0.22 -0.14 0.39 0.23 0.17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.21 0.14 -0.37 -0.21 -0.15 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.03 0.00 -0.05 0.00 -0.04 -0.05 0.01 -0.00 0.03 0.00 0.01 -0.07 0.14 0.05 -0.03 0.06 0.00 0.07 0.02 -0.03 0.12 -0.04 0.03 0.04 0.02 0.06 -0.01 -0.11 0.00 -0.03 -0.04 0.05 -0.05 0.13 -0.05 0.02 -0.11 0.04 -0.07 -0.12 -0.05 -0.02 -0.00 -0.02 0.04 0.04 0.04 -0.08 0.01 0.02 -0.03 -0.01 0.04 0.03 0.09 -0.04 0.01 0.01 -0.09 0.19 0.07 0.06 0.11 -0.12 0.03 0.19 -0.45 -0.23 0.45 0.12 0.06 0.04 0.01 0.07 0.06 0.03 0.00 -0.04 -0.04 -0.02 -0.04 -0.01 -0.15 0.08 -0.18 0.04 -0.14 -0.18 -0.03 0.04 0.06 -0.10 -0.05 -0.00 -0.11 -0.05 0.01 -0.09 0.07 0.07 0.03 -0.20 0.04 0.06 -0.04 -0.03 -0.07 0.04 0.01 0.02 -0.04 -0.01 0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.03 0.02 -0.01 -0.00 -0.06 0.05 -0.02 0.01 0.04 -0.08 -0.14 -0.15 -0.03 0.07 0.04 -0.13 -0.11 -0.09 -0.00 0.04 -0.01 -0.03 0.08 0.14 0.05 0.08 0.10 -0.04 0.02 -0.03 -0.03 0.01 -0.02 0.15 0.07 0.01 -0.02 0.03 -0.00 -0.01 0.01 0.01 0.04 -0.00 -0.01 0.04 0.02 0.03 0.02 0.01 -0.01 -0.14 -0.15 -0.15 -0.14 -0.17 -0.15 0.02 0.11 -0.10 -0.08 0.19 0.10 -0.25 -0.17 -0.10 -0.25 -0.17 -0.08 0.01 0.08 0.13 0.00 0.10 0.12 -0.08 0.01 -0.05 -0.05 -0.02 -0.04 0.07 -0.13 -0.22 0.34 0.13 0.01 0.33 0.14 -0.00 -0.06 0.03 0.01 -0.04 -0.00 -0.00 0.06 -0.01 -0.02 0.01 0.02 -0.01 -0.02 -0.00 0.01 -0.02 -0.04 -0.03 -0.05 -0.05 -0.03 -0.03 0.02 0.03 -0.10 0.01 -0.10 0.13 0.09 -0.03 0.15 -0.06 0.02 0.01 0.08 0.02 -0.01 0.00 0.07 0.03 0.02 0.09 -0.08 -0.02 0.01 0.32 0.18 -0.07 -0.10 -0.10 0.02 -0.10 -0.03 0.04 -0.08 -0.05 -0.03 0.03 -0.03 -0.02 -0.03 0.02 -0.02 -0.03 -0.04 -0.03 0.15 0.09 0.02 -0.04 0.01 0.03 0.36 -0.22 -0.06 0.12 -0.10 0.29 0.05 0.11 -0.09 -0.04 0.16 0.06 -0.00 0.04 0.08 -0.06 -0.02 0.01 -0.15 -0.02 0.02 -0.11 -0.03 -0.03 -0.21 -0.25 -0.01 -0.23 -0.06 0.02 -0.07 -0.07 -0.02 -0.09 -0.04 -0.02 -0.07 -0.05 -0.04 -0.02 -0.12 -0.08 -0.16 0.01 -0.09 -0.04 -0.07 -0.07 -0.04 0.04 0.07 -0.09 0.15 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.04 -0.13 -0.04 0.04 0.01 -0.06 0.02 -0.00 -0.04 0.06 0.01 -0.01 -0.01 -0.02 -0.07 -0.17 -0.03 0.01 0.00 0.00 -0.10 0.37 0.10 0.10 -0.18 0.02 0.09 -0.14 0.02 0.02 0.01 0.01 0.14 -0.16 0.03 0.13 -0.11 -0.00 0.01 0.00 -0.00 -0.07 -0.14 -0.06 0.01 0.00 -0.01 -0.06 -0.01 -0.01 -0.11 -0.00 0.02 0.01 0.11 -0.17 -0.11 0.22 0.08 0.00 -0.06 -0.03 0.01 -0.01 0.04 0.03 0.00 0.00 0.02 0.01 0.01 0.27 -0.12 0.11 0.22 -0.04 0.08 0.01 0.01 -0.01 0.03 0.02 0.01 0.02 0.02 0.01 0.39 -0.10 0.07 0.33 -0.03 0.09 0.03 -0.00 -0.01 -0.00 0.01 -0.02 -0.04 0.04 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.05 0.03 -0.05 -0.01 0.03 0.01 -0.03 0.02 -0.02 0.01 0.01 0.04 -0.01 0.00 -0.02 0.22 0.08 0.09 -0.00 0.01 0.01 -0.21 -0.00 -0.02 0.04 -0.06 0.01 0.02 -0.05 -0.00 0.01 0.01 0.00 -0.04 -0.10 -0.02 -0.04 -0.08 -0.03 0.00 -0.01 -0.01 0.20 0.09 0.07 0.00 0.00 0.01 -0.12 0.10 0.02 -0.02 0.03 -0.13 0.03 0.00 0.20 0.07 -0.14 -0.03 -0.03 -0.01 -0.02 -0.00 0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.01 -0.23 -0.22 -0.10 -0.23 -0.20 -0.10 0.00 -0.00 -0.01 0.02 0.01 0.00 0.02 0.01 0.01 -0.35 -0.31 -0.17 -0.34 -0.28 -0.15 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.02 0.04 -0.00 0.03 0.08 0.14 -0.03 -0.10 -0.14 0.04 0.06 0.08 -0.01 0.08 -0.03 -0.02 0.12 0.07 -0.07 -0.00 0.03 0.02 0.16 0.23 -0.01 -0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 0.02 -0.23 -0.17 -0.02 -0.02 -0.07 -0.00 -0.10 -0.00 0.02 0.01 0.01 0.05 0.02 -0.03 0.08 -0.06 0.01 -0.02 -0.09 -0.15 -0.02 -0.08 -0.02 0.02 0.02 0.03 -0.05 -0.10 -0.00 -0.15 -0.05 0.12 0.06 0.17 0.38 0.07 0.02 0.17 -0.02 -0.03 -0.02 -0.00 -0.02 -0.01 0.01 0.02 0.01 0.02 0.01 -0.01 0.06 -0.01 -0.02 0.10 -0.11 -0.02 0.01 -0.00 -0.01 0.03 0.02 0.01 0.03 0.02 0.00 0.15 0.12 0.04 0.20 0.02 0.06 -0.08 -0.26 -0.44 0.01 0.04 0.05 0.01 0.00 -0.03 -0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.02 0.02 0.01 -0.00 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.03 -0.03 0.11 -0.00 0.00 0.00 -0.04 0.04 0.05 -0.21 0.20 0.23 0.09 -0.29 0.20 -0.00 -0.00 -0.00 -0.10 0.29 -0.18 0.20 -0.20 -0.21 -0.00 0.01 0.02 0.03 0.03 -0.11 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.02 -0.00 0.02 0.01 -0.01 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.16 0.08 0.28 0.01 -0.20 0.26 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.20 -0.25 0.16 -0.10 -0.27 0.00 0.03 0.05 -0.01 -0.01 -0.01 -0.02 0.04 -0.00 -0.05 -0.10 -0.15 0.05 0.06 0.11 0.01 -0.04 -0.08 -0.06 0.04 -0.02 -0.18 0.04 0.05 -0.25 0.00 0.15 -0.08 -0.01 0.02 -0.01 -0.01 0.00 -0.02 0.05 -0.01 0.06 -0.01 -0.04 0.27 -0.07 -0.11 0.06 0.02 -0.06 0.06 -0.04 0.02 0.05 0.04 0.03 -0.01 -0.02 -0.05 0.01 -0.08 0.01 0.05 0.08 0.11 0.07 -0.03 0.02 0.02 -0.01 -0.03 -0.15 -0.19 0.07 -0.34 -0.05 0.33 0.01 0.03 0.11 0.01 -0.05 -0.00 0.08 0.01 0.00 0.09 0.03 0.05 0.08 0.02 -0.03 0.09 0.01 -0.05 0.03 -0.04 -0.06 0.08 -0.13 -0.05 0.06 0.08 0.06 0.02 0.04 0.03 0.02 0.03 0.02 -0.13 -0.04 -0.06 -0.09 -0.14 -0.03 0.13 0.23 0.36 0.01 -0.01 -0.03 0.01 -0.01 -0.00 0.01 0.11 0.20 0.04 -0.03 -0.09 0.08 0.07 0.09 -0.02 -0.03 0.00 -0.09 -0.10 -0.05 -0.11 0.00 0.08 -0.15 -0.14 -0.09 0.01 0.02 0.03 -0.01 -0.03 -0.01 0.04 -0.01 -0.03 0.12 0.11 0.05 0.05 0.05 0.05 0.06 0.05 0.02 0.02 0.02 0.01 -0.06 -0.02 -0.01 -0.05 -0.02 -0.03 -0.00 -0.05 -0.15 0.06 0.06 0.03 0.05 -0.01 -0.04 -0.08 -0.02 0.07 -0.09 0.01 0.09 -0.25 -0.18 -0.18 -0.26 -0.08 -0.06 0.08 0.05 0.03 0.07 0.05 0.04 0.04 -0.00 -0.03 0.04 -0.01 -0.03 -0.00 0.03 0.02 -0.00 0.04 0.01 0.04 0.06 0.06 -0.02 0.00 0.01 -0.02 -0.00 0.01 -0.21 -0.12 -0.08 -0.21 -0.12 -0.10 -0.04 -0.25 -0.49 0.03 -0.07 -0.15 -0.00 0.00 0.00 -0.01 -0.05 -0.09 0.04 0.12 0.20 0.03 0.13 0.22 0.00 0.00 0.00 0.01 0.02 0.01 0.02 0.00 -0.01 0.04 0.02 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.01 -0.04 -0.06 -0.08 -0.01 -0.01 -0.00 -0.07 -0.14 -0.22 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.09 0.04 0.02 0.06 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 0.01 0.02 0.01 0.01 -0.09 -0.15 -0.24 -0.18 -0.42 -0.68 0.02 -0.02 0.00 -0.03 -0.02 -0.01 0.03 0.00 0.00 0.04 0.01 -0.01 -0.01 0.02 -0.04 -0.01 -0.05 0.02 -0.05 -0.03 0.06 -0.11 -0.03 0.03 0.01 -0.01 0.03 0.21 0.05 0.07 0.02 -0.02 -0.01 0.02 0.04 -0.03 -0.10 -0.05 0.03 -0.06 -0.03 -0.10 0.01 0.01 0.01 0.07 0.05 0.10 0.11 0.07 -0.03 0.02 0.02 -0.01 -0.18 -0.02 -0.06 0.03 -0.00 -0.01 -0.14 0.21 0.15 -0.05 -0.01 -0.21 -0.12 -0.04 0.04 -0.09 -0.04 0.03 -0.07 0.27 0.14 0.04 0.03 -0.26 -0.09 0.14 0.06 0.05 0.01 -0.20 -0.39 -0.13 -0.11 -0.34 -0.11 -0.16 0.02 0.04 0.02 -0.00 0.06 0.03 -0.04 -0.01 -0.05 0.14 0.02 0.07 0.18 0.04 0.03 0.06 0.03 -0.00 0.02 -0.00 -0.03 -0.01 0.03 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.03 0.06 -0.02 0.03 -0.04 0.02 0.02 -0.04 -0.06 -0.05 -0.08 -0.01 0.04 -0.02 0.07 0.12 0.05 -0.02 0.03 -0.02 0.00 -0.01 0.05 -0.01 -0.01 -0.09 -0.06 -0.04 0.07 -0.01 -0.00 -0.01 0.08 0.04 -0.06 0.03 0.01 0.10 0.01 0.00 -0.01 -0.03 -0.12 -0.03 0.01 0.00 -0.00 0.12 -0.21 -0.13 0.06 0.03 0.23 -0.07 -0.07 0.03 -0.07 -0.16 -0.14 0.17 -0.30 -0.15 -0.04 -0.00 0.38 0.16 -0.25 -0.13 -0.07 -0.02 0.33 -0.14 -0.19 -0.11 -0.16 -0.19 -0.03 0.01 -0.04 0.02 -0.04 -0.13 -0.05 0.06 0.02 0.11 0.01 0.10 -0.02 -0.01 0.09 0.06 0.02 -0.01 -0.04 0.00 0.01 -0.00 0.02 -0.02 -0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.03 0.00 -0.02 0.02 -0.03 0.01 0.01 -0.00 0.02 0.06 -0.02 0.04 -0.02 0.03 -0.07 -0.00 -0.01 0.04 -0.03 -0.01 0.00 -0.03 -0.03 -0.01 0.08 0.02 0.02 -0.09 0.00 0.01 -0.00 -0.03 -0.02 0.08 0.02 0.01 -0.09 -0.00 0.00 -0.00 -0.04 0.08 0.01 0.01 -0.00 -0.00 -0.04 -0.17 -0.05 0.03 0.02 0.18 0.01 0.03 0.01 0.01 0.07 0.08 0.22 -0.31 -0.17 -0.07 -0.02 0.41 0.22 -0.34 -0.19 -0.06 -0.02 0.43 -0.03 0.09 0.05 -0.02 0.09 -0.04 0.03 -0.04 0.05 -0.05 -0.18 -0.06 0.11 0.04 0.17 0.04 -0.07 0.04 0.06 -0.07 -0.04 0.01 0.02 0.02 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.14 0.08 0.06 -0.10 -0.00 -0.01 -0.12 -0.02 0.05 -0.01 -0.00 -0.01 0.01 0.02 0.01 -0.18 0.00 0.12 0.34 -0.01 -0.24 -0.05 -0.06 -0.06 0.07 0.02 0.02 0.01 -0.00 -0.02 0.06 0.03 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.03 0.03 0.03 0.02 0.03 0.01 0.04 0.04 0.02 -0.01 -0.05 -0.07 0.04 -0.06 -0.01 -0.02 -0.11 0.00 0.03 -0.23 -0.05 0.10 -0.25 -0.03 0.11 0.36 -0.00 -0.22 0.31 0.03 -0.22 -0.01 -0.04 -0.05 -0.02 -0.05 -0.03 0.06 -0.01 -0.02 0.05 0.01 0.01 -0.19 -0.08 -0.06 -0.19 -0.09 -0.09 0.02 -0.00 -0.01 0.06 0.03 0.02 0.07 0.05 0.03 -0.03 -0.06 -0.01 -0.04 -0.06 -0.04 -0.22 -0.12 -0.05 -0.05 -0.02 0.07 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.02 0.04 -0.02 0.05 -0.03 -0.01 0.07 -0.06 -0.02 0.01 -0.02 -0.01 0.03 -0.02 0.02 -0.01 0.00 0.02 -0.05 0.04 -0.01 -0.02 0.03 -0.01 -0.02 0.04 0.01 0.01 -0.04 0.00 -0.02 0.01 -0.00 -0.02 0.04 0.02 0.00 -0.04 0.00 -0.00 0.00 -0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.15 -0.33 -0.22 -0.00 0.04 0.40 0.01 0.02 0.10 -0.01 -0.10 -0.07 -0.09 -0.21 -0.10 0.14 0.08 0.19 -0.05 0.31 0.17 -0.06 -0.06 -0.34 -0.03 -0.00 0.03 -0.03 0.01 -0.04 -0.05 0.10 -0.08 0.11 0.27 0.10 -0.19 -0.09 -0.23 0.03 -0.05 0.02 0.02 -0.06 -0.03 0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.01 -0.01 -0.02 -0.04 -0.00 -0.00 -0.00 0.06 0.04 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 -0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.05 -0.03 0.01 0.01 0.00 0.00 0.01 0.01 0.04 0.03 0.02 -0.00 -0.00 0.00 -0.03 0.01 0.02 -0.03 -0.00 -0.02 -0.02 -0.02 0.03 0.00 -0.05 -0.05 -0.00 0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.52 0.30 0.21 -0.11 -0.06 -0.04 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.01 0.01 0.01 0.59 0.34 0.24 -0.10 -0.06 -0.04 -0.01 -0.03 -0.05 -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 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.05 -0.01 -0.02 0.00 0.02 -0.03 0.00 -0.06 0.00 -0.01 -0.00 0.06 0.03 0.02 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.07 -0.04 -0.04 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.08 -0.06 -0.05 0.01 0.00 0.02 0.05 0.04 0.02 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.06 -0.02 -0.00 -0.02 -0.01 0.11 0.01 -0.14 -0.13 -0.00 0.04 0.02 -0.00 -0.01 -0.05 -0.01 -0.03 -0.02 0.02 0.02 0.03 -0.01 -0.01 0.01 0.49 0.29 0.19 0.01 -0.02 0.01 -0.01 -0.04 -0.01 0.04 0.02 0.04 0.02 -0.02 0.01 0.60 0.34 0.23 -0.01 -0.06 -0.10 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.04 0.00 0.01 0.00 0.01 0.02 0.04 -0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.02 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.04 -0.09 -0.15 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 -0.05 -0.02 0.02 0.02 0.01 -0.03 -0.02 0.00 0.01 0.04 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.03 0.02 0.01 0.06 0.03 0.03 0.00 0.02 -0.00 0.01 0.03 0.01 -0.02 -0.01 -0.02 0.04 0.04 0.02 0.08 0.06 0.04 0.20 0.48 0.80 0.03 0.06 0.11 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.03 0.02 0.01 0.01 0.00 0.01 -0.03 0.07 -0.06 0.13 -0.06 0.03 0.01 -0.02 -0.04 0.08 -0.08 0.04 -0.05 0.03 -0.06 -0.02 -0.02 -0.02 0.03 -0.00 0.02 -0.03 0.04 0.01 -0.01 0.05 0.04 0.02 -0.03 -0.02 0.02 -0.02 0.01 -0.04 0.06 0.06 0.00 -0.04 0.01 -0.03 -0.03 -0.03 0.02 -0.01 -0.01 -0.00 -0.00 0.21 0.11 -0.00 -0.15 -0.08 -0.05 -0.00 0.07 0.35 0.05 -0.30 -0.26 -0.07 0.20 0.13 0.00 -0.04 -0.27 -0.10 -0.16 -0.06 0.13 0.09 0.15 -0.02 -0.03 0.04 -0.12 -0.07 -0.09 0.01 -0.13 0.03 -0.09 -0.22 -0.10 0.17 0.08 0.18 -0.00 -0.12 0.00 -0.15 -0.19 -0.11 0.08 0.08 0.17 -0.03 0.04 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 0.03 0.01 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 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 -0.00 -0.00 -0.04 -0.09 -0.15 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.07 -0.12 0.20 0.49 0.82 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.02 -0.05 -0.01 -0.04 -0.06 0.02 0.05 0.02 -0.13 0.02 0.12 0.01 0.00 -0.00 0.05 -0.06 -0.11 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.14 0.05 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 0.09 -0.01 -0.06 0.04 -0.02 -0.02 0.04 0.05 0.08 0.05 -0.02 -0.01 -0.20 -0.00 0.12 -0.18 0.00 0.07 -0.15 -0.14 -0.12 -0.11 -0.13 -0.11 0.00 -0.01 0.00 -0.00 0.00 0.01 0.33 0.46 0.48 -0.28 -0.07 0.00 -0.22 -0.10 0.08 0.02 0.00 0.00 0.01 0.03 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 -0.05 0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 -0.07 0.06 -0.03 0.08 -0.05 -0.03 0.04 -0.04 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.04 0.03 0.01 0.00 0.00 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.12 0.21 0.17 0.05 -0.04 -0.28 -0.07 0.03 0.26 0.12 -0.18 -0.18 0.28 -0.04 -0.09 -0.26 -0.08 0.16 0.29 0.09 -0.01 -0.29 -0.12 0.02 0.04 0.03 0.02 0.04 0.02 0.02 -0.04 0.14 -0.08 0.14 0.27 0.13 -0.20 -0.12 -0.23 -0.06 -0.04 -0.03 -0.09 -0.05 -0.04 0.00 0.01 0.01 -0.08 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 0.06 0.03 0.02 -0.02 0.02 0.01 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.08 -0.05 -0.04 -0.04 -0.03 -0.02 0.01 0.02 0.00 0.08 0.05 0.03 0.04 0.03 0.02 -0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.04 -0.01 -0.03 0.01 0.04 -0.04 -0.04 -0.04 -0.04 0.01 0.01 -0.07 -0.01 0.00 0.02 -0.00 -0.03 -0.06 -0.03 -0.01 0.03 0.00 -0.02 0.49 0.29 0.20 0.28 0.16 0.12 0.03 0.01 0.04 -0.02 -0.03 -0.01 0.03 0.02 0.05 -0.48 -0.28 -0.20 -0.26 -0.15 -0.11 -0.01 0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.13 -0.06 -0.21 0.03 0.04 0.40 -0.18 0.01 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.01 0.03 0.00 0.02 0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 0.02 0.01 0.01 0.01 0.01 0.01 0.00 0.02 -0.00 -0.02 -0.00 -0.02 -0.02 -0.00 0.01 0.06 0.15 -0.11 0.01 -0.00 0.00 -0.16 -0.17 0.14 -0.00 -0.07 -0.04 0.00 0.03 0.10 -0.07 -0.03 -0.06 0.10 0.09 0.02 -0.10 -0.02 0.00 0.08 0.02 -0.04 -0.10 -0.03 0.00 0.09 0.03 -0.03 -0.12 -0.07 -0.05 -0.08 -0.04 -0.03 0.02 -0.03 0.03 -0.03 -0.07 -0.03 0.07 0.04 0.08 0.09 0.07 0.03 0.06 0.05 0.04 -0.48 0.21 -0.01 -0.42 -0.02 0.09 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.07 0.04 0.02 -0.00 0.02 0.03 -0.02 -0.03 -0.01 -0.02 -0.03 -0.02 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 0.06 0.04 0.03 -0.08 -0.05 -0.04 0.02 0.02 0.01 -0.05 -0.03 -0.03 0.08 0.05 0.04 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.02 -0.01 0.02 0.05 -0.04 -0.03 -0.05 -0.05 -0.01 -0.00 -0.04 -0.03 -0.02 -0.01 -0.02 -0.02 -0.04 -0.02 -0.02 -0.01 -0.02 -0.02 -0.35 -0.21 -0.14 0.47 0.28 0.19 0.03 0.02 0.03 0.01 0.01 0.01 0.02 0.02 0.03 0.30 0.18 0.12 -0.42 -0.26 -0.17 0.00 0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.04 -0.02 0.00 0.05 -0.07 0.03 -0.01 0.03 -0.02 0.01 0.01 -0.01 0.23 0.14 0.08 0.03 0.09 0.12 -0.07 -0.08 -0.04 -0.09 -0.10 -0.10 -0.07 -0.03 -0.03 -0.08 -0.08 -0.07 -0.03 -0.03 -0.02 0.02 0.01 0.00 0.09 0.05 0.04 0.08 0.08 0.07 0.00 -0.00 0.01 -0.05 -0.03 -0.03 -0.05 0.05 -0.02 0.00 0.01 0.00 0.05 0.00 -0.02 -0.01 0.07 0.11 -0.02 0.07 0.11 -0.15 -0.12 -0.11 -0.14 -0.04 -0.01 -0.10 -0.11 -0.10 -0.11 -0.12 -0.09 -0.09 -0.09 -0.07 -0.10 -0.09 -0.08 -0.07 -0.04 -0.03 -0.49 -0.29 -0.20 0.09 0.10 0.08 0.09 0.09 0.07 0.08 0.08 0.07 -0.01 -0.01 0.00 0.30 0.18 0.11 -0.01 0.05 -0.02 -0.01 0.05 -0.02 0.00 -0.00 -0.00 0.03 -0.06 0.03 -0.07 0.23 -0.13 0.03 -0.06 0.02 0.00 -0.00 0.02 -0.05 0.17 0.04 0.06 -0.03 -0.01 -0.01 -0.14 0.01 -0.00 0.00 -0.00 -0.05 0.09 0.01 -0.02 0.03 -0.01 0.00 -0.04 -0.01 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.03 -0.03 0.01 0.00 -0.07 0.09 0.05 -0.03 -0.09 0.06 -0.06 0.02 -0.02 0.03 0.00 -0.05 -0.01 0.02 0.13 0.17 0.05 -0.14 -0.11 -0.15 0.13 -0.04 -0.29 -0.35 0.09 0.13 0.14 0.06 0.01 -0.27 -0.12 -0.02 0.15 -0.01 -0.04 -0.25 -0.08 0.08 0.00 -0.01 -0.02 -0.01 -0.02 0.01 0.03 0.16 0.03 0.00 0.13 0.07 -0.18 -0.11 -0.13 0.02 -0.07 0.09 0.07 -0.03 -0.09 0.12 -0.07 0.01 0.21 -0.18 0.06 -0.01 0.01 0.00 0.01 -0.03 0.00 -0.04 0.13 -0.07 -0.00 -0.03 0.02 0.00 -0.00 0.01 0.02 0.00 -0.04 0.01 0.02 0.03 -0.03 0.03 0.01 -0.01 -0.02 -0.02 0.02 -0.05 -0.01 -0.04 -0.03 -0.04 -0.00 -0.00 0.01 -0.09 -0.00 0.23 0.04 0.10 -0.21 0.01 0.03 0.04 0.03 0.07 -0.18 -0.07 -0.01 0.18 0.07 -0.08 0.03 0.07 -0.12 -0.00 -0.04 0.00 0.01 0.06 0.05 0.04 -0.00 0.02 0.03 -0.02 0.03 0.11 -0.08 -0.08 -0.03 0.05 0.01 -0.02 0.01 -0.01 -0.03 0.01 -0.03 -0.04 -0.03 -0.03 -0.02 0.02 -0.22 0.35 0.13 -0.06 -0.35 -0.02 -0.03 -0.04 0.10 0.07 0.04 0.08 0.06 0.01 0.16 -0.09 -0.31 0.03 -0.21 0.30 0.19 -0.10 0.01 0.13 -0.11 0.03 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.04 0.12 -0.06 -0.01 -0.03 0.02 -0.00 -0.01 -0.00 -0.01 -0.12 -0.07 0.02 0.05 0.06 -0.04 0.12 0.02 -0.02 -0.04 -0.06 0.03 -0.04 -0.00 -0.09 -0.11 -0.08 0.00 0.03 0.01 0.04 -0.00 -0.10 -0.02 -0.05 0.10 0.02 0.10 0.10 -0.02 0.01 0.04 -0.00 0.03 -0.03 0.10 -0.11 0.05 -0.03 0.05 0.00 -0.05 0.00 0.01 0.04 0.02 0.04 0.25 0.15 0.09 -0.11 0.06 0.29 0.08 -0.14 -0.10 0.04 -0.05 -0.07 0.21 0.06 -0.02 -0.12 -0.07 -0.06 0.05 -0.05 -0.12 0.02 0.14 -0.16 -0.07 0.05 0.19 -0.04 -0.13 -0.09 0.22 0.08 0.06 0.28 0.20 0.12 -0.10 0.08 0.10 -0.06 0.15 -0.10 0.27 -0.15 0.01 0.11 -0.10 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.03 0.08 -0.04 -0.01 -0.02 0.01 0.00 0.01 -0.02 0.21 0.03 0.07 -0.09 -0.03 0.01 -0.08 0.04 -0.06 -0.03 0.03 0.04 -0.02 -0.08 -0.02 0.13 0.08 0.09 -0.02 0.00 -0.01 0.03 0.01 -0.03 0.02 -0.00 0.04 -0.05 -0.07 -0.12 -0.01 0.02 -0.02 -0.02 0.02 0.01 0.08 -0.09 0.04 -0.01 0.02 0.00 -0.03 0.00 0.01 -0.37 -0.17 -0.01 -0.06 -0.02 0.02 -0.24 -0.06 0.21 0.02 -0.17 -0.16 -0.24 -0.09 0.01 -0.02 0.03 0.10 0.02 0.11 0.11 0.23 0.14 0.02 -0.08 0.03 -0.10 -0.15 -0.05 0.02 0.04 0.01 0.09 -0.25 -0.21 -0.14 -0.15 -0.12 -0.01 -0.02 0.06 0.01 -0.01 0.08 0.00 0.26 -0.12 0.01 0.09 -0.08 0.02 -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 -0.01 0.05 0.03 0.07 -0.07 -0.10 -0.10 -0.01 -0.01 -0.04 0.21 0.11 0.02 -0.02 -0.01 -0.00 -0.16 -0.05 0.04 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.00 0.06 0.05 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.31 -0.21 -0.11 -0.18 -0.16 -0.13 -0.06 -0.04 0.02 0.04 -0.02 -0.05 0.24 0.09 0.01 0.31 0.15 0.04 -0.45 -0.14 0.03 -0.37 -0.14 -0.00 -0.03 -0.00 -0.02 -0.04 -0.01 -0.02 0.10 0.12 0.15 -0.05 0.02 0.04 -0.01 0.03 0.10 -0.00 0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.05 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.03 -0.06 -0.18 -0.04 0.26 0.19 0.04 0.01 -0.03 -0.01 -0.10 -0.03 -0.03 -0.09 -0.03 0.05 0.05 -0.01 -0.02 0.06 0.04 0.01 -0.04 -0.00 0.00 -0.00 -0.01 0.04 -0.06 0.03 0.02 -0.05 -0.01 0.01 0.00 0.04 -0.04 -0.04 0.03 -0.04 0.01 0.02 -0.04 0.02 -0.02 0.01 -0.00 -0.19 -0.01 0.03 0.42 0.15 -0.02 -0.10 -0.06 0.10 0.22 -0.01 -0.11 -0.29 -0.27 -0.15 0.00 -0.02 0.02 -0.26 -0.01 0.09 0.04 0.01 -0.08 0.04 -0.06 0.04 0.02 0.08 -0.04 0.12 0.08 0.18 -0.19 -0.15 -0.08 -0.05 -0.03 0.10 -0.08 0.08 0.06 0.10 -0.19 0.03 0.09 -0.04 0.01 -0.03 0.01 -0.01 0.02 -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 -0.05 0.02 0.04 0.02 0.02 -0.00 0.00 -0.01 -0.01 0.02 -0.02 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.02 0.00 0.00 -0.00 0.07 -0.07 -0.07 0.04 -0.09 0.04 0.02 -0.01 -0.01 0.02 0.06 -0.13 -0.05 -0.00 0.12 -0.00 0.01 -0.00 -0.19 0.30 0.03 0.00 -0.00 0.00 0.07 0.02 -0.01 -0.05 -0.01 0.01 0.03 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.05 -0.04 -0.05 -0.03 -0.02 0.01 -0.07 -0.01 0.03 0.17 -0.29 0.03 0.16 -0.23 -0.05 0.04 0.06 0.05 -0.05 0.00 0.00 -0.06 -0.04 -0.01 0.27 -0.20 -0.37 0.11 -0.42 0.35 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.05 -0.06 -0.00 0.12 0.06 0.00 0.02 0.03 0.08 -0.10 -0.11 0.07 -0.10 0.01 -0.08 0.10 0.10 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.07 -0.05 -0.06 -0.01 0.03 -0.01 -0.02 0.03 0.01 0.00 0.00 -0.00 0.02 -0.04 -0.00 0.00 -0.01 0.01 0.22 0.03 0.00 -0.25 -0.01 0.18 0.00 0.02 0.03 0.02 0.02 0.03 0.04 0.05 -0.05 -0.11 -0.18 -0.24 -0.09 -0.07 0.04 -0.31 -0.01 0.19 -0.04 0.15 -0.08 -0.05 0.08 0.08 0.16 0.29 0.21 -0.25 0.01 0.01 -0.32 -0.21 -0.07 -0.10 0.12 0.06 -0.08 0.17 -0.06 0.05 -0.00 -0.01 0.03 -0.03 0.01 0.00 0.00 -0.00 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.02 -0.00 0.05 -0.02 0.03 -0.06 -0.01 -0.01 -0.01 -0.00 -0.02 0.07 0.01 -0.06 0.06 0.00 0.02 -0.06 -0.01 0.00 -0.00 0.05 -0.05 -0.04 -0.03 0.06 -0.02 -0.01 -0.01 0.04 -0.03 0.07 -0.03 0.03 -0.04 -0.03 0.02 -0.02 0.01 -0.00 -0.02 0.04 -0.01 0.01 -0.00 0.22 -0.02 -0.10 -0.20 -0.07 0.08 -0.11 -0.06 -0.01 0.09 0.05 0.01 0.05 0.14 0.11 -0.08 -0.04 -0.09 0.16 -0.03 -0.09 -0.03 -0.01 0.07 0.13 -0.28 0.06 -0.24 0.30 0.16 -0.07 -0.02 -0.10 0.12 0.10 0.06 0.02 0.00 -0.08 -0.30 0.37 0.20 0.14 -0.31 0.11 0.04 -0.02 0.01 -0.03 0.02 -0.01 -0.00 -0.00 0.00 0.04 0.03 -0.03 0.04 -0.00 -0.01 0.04 -0.09 0.05 -0.00 0.00 -0.01 -0.01 0.00 0.04 0.01 0.02 -0.02 -0.04 -0.02 0.01 -0.00 -0.02 0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.02 0.02 0.01 0.01 -0.12 0.07 0.00 0.00 -0.01 -0.03 0.18 -0.10 0.09 -0.01 -0.04 -0.07 -0.02 0.06 -0.18 -0.09 -0.02 0.04 0.06 0.05 0.01 0.05 0.04 -0.04 -0.03 -0.05 0.06 -0.02 -0.04 -0.02 -0.00 0.04 -0.06 0.14 -0.05 0.07 -0.09 -0.05 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.01 -0.01 -0.04 0.08 -0.10 -0.06 -0.06 0.13 -0.04 -0.46 -0.09 0.17 -0.46 0.48 -0.18 -0.00 -0.00 0.00 -0.02 0.08 -0.03 -0.01 -0.03 0.02 -0.04 0.03 -0.01 -0.00 0.01 -0.02 -0.03 0.01 0.10 0.01 0.03 -0.07 -0.00 -0.02 -0.03 -0.00 -0.02 0.06 0.02 -0.01 -0.01 0.00 0.02 -0.06 -0.01 -0.00 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.01 -0.01 0.04 0.02 -0.03 0.01 -0.03 0.03 0.02 0.05 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.07 0.04 0.18 -0.04 -0.11 -0.15 -0.05 0.12 -0.26 -0.16 -0.07 0.29 0.17 0.05 0.01 0.12 0.11 -0.08 -0.04 -0.09 0.13 -0.05 -0.10 -0.03 -0.01 0.07 -0.14 0.28 -0.12 0.15 -0.18 -0.10 -0.06 -0.01 -0.09 0.12 0.10 0.06 0.01 0.00 -0.08 0.17 -0.19 -0.12 -0.11 0.25 -0.09 0.37 -0.04 -0.06 0.11 -0.16 0.06 -0.00 0.00 -0.00 -0.02 0.09 -0.07 0.01 -0.04 0.02 -0.03 -0.01 0.01 0.00 -0.01 0.01 0.07 -0.08 -0.12 -0.05 0.02 0.04 0.02 0.01 0.06 0.02 -0.02 -0.04 -0.09 0.20 -0.01 -0.02 0.02 0.04 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.03 0.04 0.00 0.02 -0.01 -0.02 0.01 -0.04 0.04 0.05 -0.06 -0.04 0.07 -0.06 0.02 -0.01 0.02 -0.01 -0.02 -0.01 0.01 0.09 0.01 0.03 0.02 0.05 0.01 -0.49 -0.24 -0.19 0.25 0.17 0.13 0.05 0.00 -0.04 0.06 -0.01 -0.03 -0.03 0.01 0.04 -0.04 0.01 0.03 0.11 -0.32 0.19 0.06 -0.04 -0.07 0.05 0.07 0.07 -0.09 -0.02 -0.01 -0.07 -0.05 0.01 0.08 -0.12 -0.01 0.13 -0.26 0.06 0.29 -0.09 -0.02 -0.09 0.04 -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 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.05 -0.02 -0.04 0.05 0.03 0.00 -0.01 0.01 0.03 -0.03 -0.02 0.02 -0.04 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.05 -0.03 -0.01 0.04 0.02 0.04 0.02 0.01 0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.02 0.02 -0.00 -0.03 0.00 -0.03 -0.02 0.01 0.02 0.03 -0.17 0.43 -0.21 -0.29 0.32 0.24 -0.01 0.02 -0.01 0.01 0.03 0.02 -0.02 -0.02 -0.03 0.27 -0.30 -0.23 0.17 -0.42 0.21 -0.06 0.01 0.01 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.10 -0.01 0.03 0.08 0.02 -0.03 -0.01 -0.09 0.05 -0.00 -0.00 0.00 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.06 -0.00 -0.01 -0.01 0.02 -0.01 0.02 -0.03 -0.00 0.01 -0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.02 0.05 -0.02 0.00 -0.01 -0.00 -0.03 0.01 0.00 0.03 0.05 0.03 -0.08 -0.05 -0.03 0.08 0.01 -0.03 0.03 0.05 0.01 0.04 -0.03 -0.03 -0.04 0.00 0.05 -0.00 0.05 0.04 -0.01 -0.03 -0.07 -0.03 0.08 -0.04 -0.06 0.07 0.06 0.01 -0.04 0.02 -0.02 -0.06 -0.04 0.04 0.03 0.06 0.01 0.00 -0.01 0.01 -0.03 0.02 0.70 -0.02 -0.17 -0.50 0.32 -0.07 0.00 -0.00 0.00 -0.04 -0.06 0.05 0.03 0.03 -0.03 0.02 -0.02 0.01 -0.00 0.00 -0.01 0.04 -0.08 0.03 -0.02 0.03 -0.02 0.02 0.04 -0.03 0.03 -0.07 0.05 -0.05 0.07 0.00 -0.04 0.10 -0.07 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.03 -0.07 0.05 0.00 -0.01 0.02 0.01 -0.01 -0.02 -0.04 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.26 -0.22 -0.09 0.28 0.16 0.10 0.18 0.11 0.12 -0.10 -0.16 -0.12 -0.20 0.07 0.12 0.18 0.01 -0.18 -0.03 -0.22 -0.18 0.07 0.12 0.25 0.04 -0.12 0.07 0.12 -0.13 -0.11 -0.06 0.14 -0.10 0.08 0.22 0.14 -0.13 -0.12 -0.22 0.01 -0.03 0.01 -0.00 0.03 -0.03 0.12 0.03 -0.06 -0.12 0.09 -0.02 0.00 -0.00 0.00 0.02 0.08 -0.06 0.00 -0.03 0.02 -0.03 -0.00 0.01 0.00 -0.01 0.03 -0.07 0.13 -0.08 0.04 -0.05 0.04 -0.01 -0.05 0.04 -0.01 0.02 -0.01 0.06 -0.07 -0.06 -0.02 0.05 -0.04 0.01 -0.02 -0.00 0.01 -0.04 0.02 -0.01 0.00 0.02 0.02 -0.06 0.05 -0.02 0.03 -0.00 -0.01 -0.01 0.03 0.04 -0.03 0.01 0.01 0.01 -0.04 -0.01 -0.02 0.01 -0.26 0.03 0.10 0.17 0.02 -0.13 -0.06 -0.06 -0.13 -0.04 0.12 0.12 -0.32 -0.19 -0.06 0.29 0.15 0.06 -0.29 -0.24 -0.12 0.29 0.18 0.15 -0.00 0.01 -0.00 -0.11 0.11 0.11 -0.05 0.12 -0.09 0.06 0.17 0.12 -0.08 -0.09 -0.18 -0.07 0.09 0.05 -0.03 0.04 0.02 0.08 -0.03 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 0.01 0.03 0.04 -0.06 -0.05 -0.03 -0.02 -0.02 -0.02 -0.07 -0.03 -0.02 -0.00 -0.02 0.01 -0.08 -0.00 0.03 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 0.04 -0.02 -0.04 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.36 0.19 0.02 0.34 0.13 0.03 0.09 0.04 0.04 0.08 0.06 0.02 0.38 0.15 0.01 0.44 0.20 0.03 0.24 0.12 0.04 0.28 0.16 0.06 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.09 0.12 0.10 -0.10 0.04 0.01 -0.07 -0.06 0.04 0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.02 0.04 -0.14 -0.06 0.07 0.04 -0.16 0.09 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.04 0.01 -0.02 0.00 0.01 -0.00 0.01 0.00 -0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 0.01 0.06 -0.04 0.01 0.01 -0.04 0.08 0.22 -0.15 0.01 0.01 0.01 -0.03 -0.02 -0.01 0.02 0.00 -0.02 0.20 0.09 0.01 -0.04 -0.03 -0.01 0.01 0.01 0.01 -0.04 -0.02 -0.01 0.02 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.00 0.01 0.28 0.03 -0.10 0.79 -0.23 -0.06 -0.00 0.00 -0.00 -0.01 0.03 -0.02 -0.03 -0.02 0.02 -0.01 -0.04 0.03 0.00 -0.01 0.01 0.02 0.01 -0.08 0.01 -0.04 0.04 0.02 -0.00 0.03 -0.00 0.05 -0.03 -0.09 -0.05 0.30 0.01 0.02 -0.01 -0.01 0.01 0.01 -0.05 0.18 -0.13 0.12 -0.10 -0.15 0.01 -0.03 0.03 0.13 -0.11 -0.14 -0.04 0.16 -0.15 0.02 0.01 -0.01 -0.08 -0.08 0.32 0.01 0.04 -0.03 0.08 0.10 0.08 -0.16 -0.10 -0.12 -0.05 -0.04 -0.10 -0.10 -0.05 0.01 -0.17 -0.15 -0.10 0.05 0.07 0.12 -0.36 -0.18 -0.05 0.25 0.13 0.04 0.06 -0.14 0.02 -0.06 0.11 0.01 -0.04 0.05 -0.07 0.04 0.08 0.07 -0.04 -0.04 -0.11 0.07 -0.05 -0.10 0.01 0.05 -0.10 0.10 0.00 -0.03 0.13 -0.03 -0.01 0.00 0.00 -0.00 0.03 0.07 -0.05 -0.01 -0.03 0.02 -0.04 -0.03 0.03 0.00 -0.00 0.01 -0.02 0.04 -0.03 0.00 0.01 -0.00 -0.01 -0.03 0.03 0.02 -0.06 0.04 0.01 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.04 -0.03 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.04 0.01 -0.01 -0.01 -0.01 0.05 -0.01 0.01 -0.00 -0.32 -0.17 -0.03 0.32 0.15 0.03 0.15 0.07 -0.04 -0.24 -0.07 0.01 -0.09 0.07 0.11 0.10 -0.02 -0.13 0.46 0.20 0.03 -0.42 -0.19 -0.01 0.04 -0.10 0.05 -0.10 0.11 0.08 0.03 -0.05 0.05 -0.04 -0.09 -0.07 0.05 0.05 0.10 0.04 -0.04 -0.05 -0.04 0.09 -0.05 0.11 0.00 -0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.02 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.03 0.02 -0.10 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 -0.03 0.04 0.02 0.03 -0.05 0.01 -0.01 -0.00 0.01 -0.02 -0.02 0.08 0.00 -0.00 0.00 0.11 0.04 0.00 -0.08 -0.03 -0.03 -0.05 -0.02 0.01 0.10 0.03 -0.01 -0.05 -0.03 -0.02 0.01 0.02 0.02 -0.05 -0.03 -0.01 0.01 0.01 0.00 0.15 -0.38 0.18 -0.29 0.32 0.25 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.02 0.29 -0.30 -0.26 -0.15 0.40 -0.22 -0.04 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.05 -0.04 -0.00 -0.02 0.01 -0.03 -0.03 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.02 -0.02 -0.02 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 0.01 -0.02 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.13 -0.12 -0.07 0.17 0.11 0.07 0.16 0.08 0.01 -0.20 -0.07 -0.01 0.48 0.21 0.02 -0.48 -0.21 -0.02 -0.33 -0.09 0.03 0.34 0.12 -0.04 0.02 -0.04 0.02 -0.03 0.03 0.02 0.01 -0.01 0.01 0.03 0.03 0.03 -0.04 -0.03 -0.02 0.04 -0.04 -0.03 -0.02 0.05 -0.03 0.07 0.01 -0.03 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.04 0.03 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.03 -0.01 0.01 -0.08 -0.04 0.01 -0.09 -0.05 -0.02 0.03 0.00 -0.03 -0.01 0.00 -0.00 0.08 0.04 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.40 0.19 0.04 0.26 0.12 0.02 0.40 0.20 0.15 0.22 0.18 0.09 -0.18 -0.07 -0.03 -0.04 -0.03 0.02 -0.31 -0.16 -0.04 -0.35 -0.16 -0.03 -0.01 0.00 -0.00 0.01 -0.03 -0.02 -0.08 -0.10 -0.11 0.02 -0.09 -0.02 -0.01 0.02 -0.09 0.00 -0.00 0.00 0.01 -0.03 0.01 0.05 0.01 -0.01 -0.04 0.01 0.00 0.00 -0.00 0.00 -0.09 -0.03 0.05 -0.04 0.03 -0.01 0.09 0.07 -0.06 0.00 -0.01 0.02 -0.03 0.09 -0.06 -0.03 -0.00 -0.01 0.03 -0.01 -0.02 0.02 -0.03 0.01 0.01 -0.02 0.01 0.02 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.02 -0.02 -0.02 -0.02 0.03 -0.00 -0.08 -0.08 0.07 -0.01 -0.00 0.02 0.08 -0.02 -0.01 -0.28 -0.15 -0.04 0.47 0.23 0.04 -0.14 -0.09 -0.04 0.47 0.28 0.10 0.19 0.14 0.06 -0.23 -0.14 -0.08 -0.07 -0.02 0.01 -0.08 -0.05 -0.03 -0.00 -0.02 0.01 -0.05 0.05 0.05 -0.01 -0.05 -0.01 0.01 -0.03 -0.02 -0.01 0.00 -0.00 -0.06 0.07 0.05 -0.00 -0.01 0.02 0.02 -0.10 0.06 -0.03 0.07 -0.04 -0.00 0.00 -0.00 0.02 0.05 -0.02 -0.07 0.01 0.01 0.02 0.01 -0.01 0.00 -0.00 0.00 0.03 -0.04 -0.02 0.04 0.02 0.02 -0.09 -0.05 -0.01 0.03 0.03 0.01 -0.01 0.02 0.00 -0.08 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.02 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.05 -0.04 0.04 -0.00 -0.00 0.00 0.08 -0.02 -0.01 -0.10 -0.09 -0.01 -0.29 -0.12 -0.06 0.52 0.26 0.13 0.24 0.17 0.09 -0.19 -0.10 -0.02 -0.12 -0.04 0.01 0.28 0.14 0.02 0.30 0.13 0.04 0.01 -0.04 0.01 0.02 -0.03 -0.02 0.05 0.09 0.08 -0.01 0.10 0.03 0.03 -0.00 0.09 0.02 -0.03 -0.02 0.01 -0.01 -0.00 0.20 -0.07 -0.00 -0.12 0.11 -0.04 0.00 0.00 -0.00 -0.01 0.07 -0.05 -0.13 0.00 0.03 0.05 0.04 -0.03 -0.00 0.00 -0.01 -0.00 -0.03 0.06 -0.01 -0.01 -0.01 0.06 0.02 0.03 -0.04 -0.01 -0.02 -0.00 0.00 0.00 0.05 0.03 0.01 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.01 0.01 -0.02 0.01 -0.09 -0.08 0.07 0.00 0.00 -0.01 0.17 -0.03 -0.02 0.19 0.12 0.02 -0.05 -0.04 0.03 0.03 0.01 -0.14 -0.56 -0.38 -0.15 0.11 0.03 -0.01 0.20 0.10 0.03 -0.19 -0.10 -0.02 -0.18 -0.08 -0.02 -0.01 0.05 -0.03 0.03 -0.03 -0.03 -0.04 -0.04 -0.05 0.01 -0.05 -0.01 -0.01 0.00 -0.06 0.03 -0.03 -0.03 -0.01 0.02 -0.02 0.31 -0.13 0.00 -0.15 0.20 -0.07 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 0.06 0.03 0.01 -0.04 -0.02 -0.01 -0.10 -0.04 -0.01 -0.00 0.01 0.00 0.08 0.04 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 -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 0.01 -0.01 0.00 0.00 -0.22 -0.13 -0.03 -0.22 -0.10 -0.04 0.13 0.07 0.05 0.17 0.11 0.05 0.35 0.12 0.01 0.32 0.15 -0.02 -0.24 -0.10 -0.01 -0.24 -0.10 -0.01 0.01 -0.03 0.01 -0.00 -0.00 0.00 0.06 0.21 0.26 0.26 0.24 0.04 0.31 0.11 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 -0.01 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 0.02 -0.06 -0.03 -0.00 0.03 0.01 0.00 0.08 0.03 -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 -0.07 -0.07 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.22 0.12 0.03 0.23 0.10 0.04 -0.11 -0.06 -0.04 -0.14 -0.09 -0.04 -0.26 -0.11 -0.02 -0.24 -0.12 -0.01 0.03 0.03 0.01 0.03 0.01 0.02 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.11 0.28 0.34 0.27 0.37 0.07 0.38 0.12 0.25 -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 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 0.03 -0.06 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.04 -0.03 0.15 0.00 0.00 0.00 -0.00 0.01 0.00 0.09 -0.14 -0.03 -0.08 0.15 -0.02 -0.00 -0.00 -0.00 -0.07 0.14 -0.03 0.09 -0.13 -0.03 0.01 -0.01 0.00 -0.03 -0.02 0.11 -0.01 0.00 0.00 -0.08 0.01 0.02 0.08 0.03 0.03 -0.02 -0.02 0.03 0.04 0.09 0.05 -0.00 -0.02 -0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.10 0.37 -0.30 0.28 -0.24 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.20 -0.15 -0.28 -0.08 0.32 -0.28 -0.04 -0.00 0.01 0.02 -0.02 0.01 0.00 -0.00 -0.00 0.29 -0.11 0.00 -0.10 0.04 0.00 -0.03 -0.06 0.04 0.00 -0.00 0.00 -0.02 0.03 -0.01 -0.00 -0.00 -0.00 -0.10 0.05 0.04 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.14 0.12 -0.04 -0.00 0.00 0.01 0.06 -0.02 -0.00 -0.05 0.01 0.01 0.10 0.04 0.03 -0.48 -0.13 -0.35 0.47 -0.22 -0.11 -0.00 0.01 0.01 -0.03 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.04 -0.02 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 0.01 -0.01 -0.01 0.02 -0.01 0.29 0.11 -0.13 -0.19 0.15 -0.04 -0.00 0.00 0.00 0.05 -0.02 -0.01 -0.03 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.02 0.03 -0.01 -0.05 -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 -0.02 0.03 -0.01 0.00 -0.00 -0.00 0.04 -0.01 -0.00 0.11 -0.21 -0.08 0.02 0.03 -0.25 -0.22 -0.19 0.60 -0.36 0.47 0.20 -0.02 0.06 0.02 0.00 -0.01 0.07 -0.01 0.03 0.01 0.00 -0.00 0.03 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.05 0.03 -0.02 -0.05 0.05 -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 0.01 -0.01 0.01 0.02 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.03 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.16 -0.06 0.03 0.03 -0.20 0.02 0.02 -0.10 0.04 -0.08 -0.03 0.05 -0.10 -0.04 0.01 0.01 -0.12 -0.21 0.49 0.18 0.01 -0.05 0.56 -0.01 0.01 -0.01 0.00 -0.01 -0.00 0.04 0.13 0.12 0.16 -0.25 -0.10 0.06 0.05 -0.31 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.02 0.04 -0.01 0.00 0.02 0.01 -0.03 -0.04 0.00 -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 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.19 -0.35 -0.13 0.02 0.05 -0.42 0.05 0.04 -0.18 0.09 -0.15 -0.06 -0.19 0.42 0.15 0.01 -0.05 0.49 0.09 -0.14 -0.05 0.02 0.03 -0.17 -0.02 0.02 -0.02 0.01 -0.01 -0.01 0.01 0.06 0.05 0.06 -0.08 -0.03 0.04 0.03 -0.11 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -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 -0.00 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 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.04 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.03 0.01 0.01 0.00 0.05 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.03 0.02 0.01 -0.03 -0.02 0.01 0.03 0.01 0.03 -0.02 -0.03 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.21 0.55 -0.37 -0.47 -0.12 0.04 0.46 0.18 -0.13 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.02 0.04 -0.00 0.00 0.01 -0.02 0.01 0.02 0.00 -0.01 0.00 0.03 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.19 -0.31 -0.12 0.03 0.06 -0.38 0.02 0.02 -0.10 0.04 -0.09 -0.04 0.09 -0.19 -0.06 0.00 0.03 -0.21 -0.08 0.06 0.02 -0.04 -0.04 0.08 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.09 -0.14 -0.26 -0.32 0.36 0.16 -0.06 -0.06 0.46 0.01 -0.01 -0.01 0.00 -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 0.00 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 -0.00 -0.00 -0.00 0.01 -0.03 -0.05 -0.00 0.01 -0.00 0.02 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.01 -0.00 -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 -0.13 0.20 0.07 -0.03 -0.04 0.24 -0.00 -0.00 0.04 -0.01 0.04 0.02 -0.16 0.39 0.14 0.01 -0.05 0.44 -0.19 0.31 0.10 -0.04 -0.07 0.37 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.04 -0.10 -0.13 -0.16 0.22 0.09 -0.05 -0.04 0.28 -0.01 0.02 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 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.10 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.07 -0.09 -0.05 0.03 0.09 0.00 -0.00 -0.00 -0.09 0.08 0.11 -0.03 0.12 -0.09 -0.02 -0.00 0.01 0.07 -0.11 -0.01 -0.02 0.01 0.00 -0.07 0.07 0.03 0.03 0.01 0.08 -0.03 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.03 0.01 -0.00 -0.01 0.02 -0.01 0.02 0.01 -0.01 -0.01 0.02 0.18 -0.40 0.13 0.26 -0.33 -0.18 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.28 -0.33 -0.21 0.17 -0.40 0.16 0.03 -0.01 -0.00 0.03 -0.02 0.01 -0.00 0.00 -0.00 -0.11 -0.05 0.06 -0.13 0.06 -0.00 -0.19 -0.03 0.06 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.01 -0.00 -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 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 -0.01 0.29 0.06 -0.11 0.01 -0.01 0.00 0.27 -0.10 -0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.02 0.02 0.03 -0.10 0.21 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 0.01 0.03 -0.04 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.03 -0.02 0.02 -0.04 0.02 -0.55 0.15 0.05 -0.44 0.37 -0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.05 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.09 0.07 -0.34 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.15 0.20 -0.11 0.04 0.21 0.00 -0.00 0.00 0.10 -0.02 -0.21 -0.00 0.15 -0.22 -0.00 -0.00 0.00 -0.09 -0.09 0.34 -0.00 0.00 -0.00 0.07 -0.02 -0.02 -0.04 -0.00 -0.02 0.02 0.01 0.01 -0.04 -0.03 -0.02 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.17 0.33 -0.02 0.20 -0.31 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.14 0.24 -0.02 0.18 -0.30 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.11 -0.18 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.13 0.27 -0.06 -0.18 0.24 0.11 -0.00 -0.00 -0.00 0.16 -0.21 -0.07 0.12 -0.22 0.04 0.00 -0.00 -0.00 -0.07 0.11 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.02 0.01 -0.01 -0.02 -0.00 -0.02 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.11 -0.35 0.25 0.27 -0.27 -0.28 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.17 0.14 0.22 -0.04 0.20 -0.19 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 0.26 -0.53 -0.01 0.04 -0.08 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.10 -0.35 0.71 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 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 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -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 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.05 0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.14 0.05 -0.10 -0.00 0.07 -0.28 0.72 -0.25 0.54 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 0.00 -0.04 -0.01 0.01 -0.03 -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 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -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 0.02 -0.06 0.15 -0.07 0.15 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.03 0.10 -0.26 0.12 -0.26 -0.01 -0.01 0.02 -0.05 0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.39 0.02 -0.19 0.06 -0.19 0.49 -0.22 0.51 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 -0.01 0.02 0.03 0.00 -0.00 -0.00 0.01 -0.02 -0.04 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 -0.01 -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 -0.04 0.14 -0.36 0.16 -0.35 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.02 0.04 -0.16 0.41 -0.21 0.46 0.02 0.01 -0.04 0.11 0.01 -0.03 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.22 0.01 -0.11 0.03 -0.09 0.24 -0.12 0.28 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 -0.01 0.03 -0.01 -0.00 -0.00 0.00 0.03 -0.07 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 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 -0.02 0.07 -0.20 0.06 -0.12 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.02 -0.06 0.19 0.12 -0.26 -0.02 -0.04 0.18 -0.51 -0.29 0.62 0.05 -0.00 0.00 0.01 0.00 0.00 -0.00 0.03 0.01 -0.02 0.02 -0.06 0.16 0.05 -0.11 -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 0.01 -0.02 -0.04 -0.00 0.00 0.00 0.01 -0.01 -0.04 -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 -0.01 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 0.05 -0.19 0.49 -0.22 0.49 0.02 0.02 -0.03 -0.00 0.00 0.02 -0.04 0.04 -0.16 0.43 -0.15 0.33 0.01 0.00 -0.01 0.00 -0.11 0.24 0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.07 0.01 -0.03 0.01 -0.02 0.07 -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 -0.02 0.05 -0.04 0.00 -0.00 0.00 0.02 -0.05 0.03 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 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 0.04 -0.17 0.46 0.21 -0.46 -0.03 -0.00 0.01 0.00 -0.00 0.02 -0.03 -0.03 0.15 -0.43 -0.19 0.40 0.03 -0.01 0.05 -0.15 -0.08 0.17 0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.04 0.11 0.05 -0.11 -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 0.02 -0.04 0.03 0.01 -0.00 -0.04 0.02 -0.04 0.03 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.03 -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 -0.03 0.12 -0.35 -0.17 0.38 0.03 -0.13 0.24 0.01 0.01 -0.20 0.41 -0.03 0.12 -0.34 -0.15 0.33 0.02 -0.00 0.02 -0.06 -0.03 0.06 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 0.02 0.01 -0.02 0.02 -0.08 0.23 0.10 -0.23 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 0.02 -0.01 -0.05 -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 0.01 -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 0.02 -0.10 0.27 0.09 -0.20 -0.02 -0.24 0.44 0.02 0.02 -0.30 0.62 0.02 -0.07 0.20 0.08 -0.18 -0.01 0.00 -0.01 0.03 0.01 -0.02 -0.00 0.02 -0.01 -0.03 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.05 -0.14 -0.06 0.14 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 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.02 0.02 -0.00 -0.00 0.00 0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.06 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 -0.01 0.04 -0.13 -0.06 0.13 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.08 -0.21 -0.10 0.21 0.02 -0.02 0.07 -0.19 -0.10 0.22 0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.11 -0.02 0.06 -0.06 0.18 -0.53 -0.25 0.59 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 0.01 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 -0.00 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 0.01 -0.03 -0.00 0.00 0.00 -0.01 0.03 -0.08 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.77 0.06 -0.36 -0.07 0.16 -0.41 0.09 -0.24 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.08 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 0.01 -0.03 -0.02 0.03 0.00 -0.39 0.73 0.06 -0.02 0.23 -0.50 -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 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.02 -0.07 -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 -0.02 0.04 0.00 -0.01 -0.00 0.01 -0.01 -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 -0.46 0.22 0.80 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.18 -0.24 -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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 -0.00 -0.02 0.01 0.04 0.02 -0.54 0.72 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 0.21 -0.10 -0.35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 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 -0.14 0.07 0.25 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.57 0.75 -0.06 0.03 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 0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.04 -0.02 -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 0.02 -0.01 -0.04 0.01 -0.25 0.34 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 -0.09 -0.44 0.22 0.75 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.03 0.00 0.00 -0.00 -0.03 -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 -0.01 -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 -0.01 0.65 -0.39 0.34 0.43 -0.34 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 0.00 0.00 -0.00 0.04 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 -0.01 -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 -0.01 0.55 -0.33 -0.40 -0.51 0.40 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 14.00307 14.00307 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 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 1.00783 1.00783 1.00783 288.11417 0.98216 0.18793 -0.00652 -0.18792 0.98218 0.00251 0.00688 -0.00124 0.99998 asymmetric 1 0.01409 0.01276 0.00764 0.29361 0.26590 0.15924 785476.8 26.72 49.52 66.46 75.20 82.61 92.43 134.61 160.04 182.29 198.75 235.48 263.29 307.71 331.31 362.62 381.50 454.99 476.91 513.39 536.96 600.05 612.74 642.24 648.23 766.25 768.26 917.29 930.38 940.33 969.81 994.47 1061.38 1078.06 1083.53 1118.36 1153.30 1203.92 1218.85 1234.30 1243.59 1297.98 1309.76 1368.01 1389.17 1399.13 1422.33 1439.80 1451.72 1484.03 1495.83 1513.47 1541.47 1560.90 1594.74 1639.18 1650.07 1668.31 1676.80 1699.19 1762.90 1765.64 1772.97 1844.79 1870.29 1881.49 1892.85 1919.95 1925.88 1939.67 1963.67 1972.85 2000.84 2009.64 2037.58 2043.87 2064.44 2090.29 2131.29 2148.74 2153.30 2160.36 2162.28 2177.64 2194.57 2216.77 2316.44 2353.41 3383.06 4319.64 4342.88 4347.40 4354.92 4359.86 4391.81 4421.12 4422.47 4436.48 4443.54 4506.83 4564.88 4586.19 4604.41 4611.17 4672.71 4678.46 0.299172 0.318270 0.319214 0.248864 -1260.988546 -1260.969449 -1260.968505 -1261.038855 199.717 70.560 148.065 0.000 0.000 0.000 0.889 2.981 42.872 0.889 2.981 34.513 197.940 64.599 70.679 1 0.593 1.986 6.781 2 0.594 1.983 5.557 3 0.595 1.979 4.974 4 0.596 1.977 4.730 5 0.596 1.975 4.544 6 0.597 1.971 4.322 7 0.603 1.954 3.584 8 0.607 1.940 3.247 9 0.611 1.926 2.996 10 0.614 1.915 2.829 11 0.623 1.887 2.507 12 0.630 1.863 2.298 13 0.644 1.820 2.010 14 0.652 1.795 1.877 15 0.664 1.759 1.716 16 0.671 1.737 1.628 17 0.703 1.643 1.329 18 0.714 1.613 1.253 19 0.732 1.561 1.136 20 0.745 1.527 1.067 21 0.780 1.433 0.902 22 0.788 1.414 0.872 23 0.806 1.369 0.807 24 0.809 1.360 0.794 25 0.888 1.178 0.581 26 0.889 1.175 0.578 0.138175e+24 23.140429 53.282806 0.923485e+08 7.965430 18.341080 0.100000e+01 0.000000 0.000000 0.192221e+09 8.283801 19.074156 0.778392e+07 6.891198 15.867570 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.2877188 6.177E-9 5.619E-6 0.2991723 0.3182696 -1260.9694492 -1260.968505 -1261.0388553 -1.260963,-4.9338815,6.1948445,0.48218,-6.0182134,3.4748679 C01 [X(C15H17Cl1N4)] 1.0203499 1.1057498 -1.6385588 -0.4518988 0.4405062 0.0388171 0.4215007 -0.5282737 -0.0339798 0.0433076 -0.0408743 -0.0758146 -0.6149415 -0.3167799 0.107956 -0.3038207 -0.2183223 0.0136362 0.2484944 0.026101 -0.1528884 -0.3792847 0.0567991 -0.0369424 0.3074063 -0.1477962 -0.0190779 -0.176491 -0.0789906 -0.1640409 -0.5855886 -0.1448113 0.013482 -0.17783 -0.5619382 0.0638404 0.1338481 0.183171 -0.316875 -0.3151725 0.018164 -0.0201909 -0.0027833 -0.2870902 -0.000113 -0.0300083 0.0069928 -0.2413302 0.1573217 -0.1328081 0.0834389 -0.1169937 0.210859 -0.0138473 0.0716561 -0.0899609 0.0975885 0.1237552 0.0141229 -0.0724149 0.0046428 0.0151291 -0.0155976 -0.081736 -0.0163045 0.0768321 0.5016674 0.3882137 -0.0156995 0.2946725 0.2894726 0.0760505 -0.0994074 0.0479154 0.2214157 0.009771 -0.0569236 0.0159845 -0.0409332 0.0792063 -0.0327751 0.0828811 -0.0120743 0.0425809 -0.0180184 -0.1370457 -0.0044985 -0.1522072 0.0625037 0.0111153 -0.0578184 0.0627379 -0.1226928 0.1538294 -0.0099431 0.0128416 -0.0382297 0.1196756 -0.0101655 -0.0558384 -0.0382345 0.1490614 0.0306029 0.0172069 0.0155955 0.005529 0.0436003 -0.054104 0.0475941 -0.0519808 0.0650935 -0.0773269 -0.0261271 -0.0673514 -0.0398862 -0.0780639 0.0011612 -0.0138415 -0.0868634 0.0121118 -0.0636729 -0.031608 0.0160078 0.0098467 -0.0723259 -0.0603715 -0.0437406 0.0042742 -0.0043197 0.0357761 -0.0545404 -0.0132998 -0.032916 0.0663951 -0.0281176 0.0298059 -0.0111409 0.0821712 -0.2017569 0.0970337 0.037127 0.0829465 -0.1592508 -0.0968476 0.0504326 -0.121545 -0.0037529 -0.137689 0.0993764 -0.091789 0.1194166 -0.2185102 0.0344245 -0.0762377 0.0296325 0.0348847 0.687158 0.2973572 -0.0653209 0.0620914 0.1310811 -0.0206355 -0.1357548 -0.0499772 0.0637372 0.6159674 -0.7032902 -0.0731121 -0.6727923 0.7251973 0.0469403 -0.0762233 0.0777955 0.04241 0.2131214 -0.1332716 -0.0233271 -0.0600693 0.3815421 -0.2101779 0.0043078 -0.2148056 0.1455514 0.0326235 -0.0282174 -0.0330201 -0.0173089 0.0280245 0.0786877 -0.0615468 0.0412111 -0.1093695 -0.053359 0.10041 0.0267131 0.0599561 -0.0711616 -0.0381917 0.0054125 -0.01708 0.0604529 -0.0082127 -0.0236614 0.0240233 0.0757956 -0.0296245 -0.0323465 0.0127873 -0.0169921 0.0849502 -0.0022546 -0.023297 -0.0448 -0.0724011 0.0352081 0.0755585 0.0030391 0.0824932 -0.0371575 0.0242268 -0.004508 -0.0193579 0.0014921 0.0282711 0.0405477 -0.020417 0.0303072 -0.0885229 -0.0146735 0.0611252 0.0188871 0.0957844 -0.088838 -0.0306292 0.018291 -0.0125589 0.026332 -0.000203 -0.0093364 -0.0763179 -0.0170778 0.014594 0.0494095 -0.0200721 0.0402698 -0.160854 -0.0583114 0.0566311 0.0225083 0.0909511 -0.1241376 -0.0499335 0.0175587 -0.0167755 0.037635 0.0617964 0.0420288 0.081041 0.0360028 0.0874968 -0.0276698 0.0923554 -0.0292883 -0.0128643 0.1044133 0.0208479 -0.0005879 0.0239208 0.0680609 0.046554 -0.0074788 0.0517534 0.0462427 -0.1497734 -0.0960828 0.0642358 -0.0891744 0.0247581 0.0012001 0.0888903 0.0173372 0.0203618 0.0602187 -0.0065181 -0.0235883 0.010542 0.0152921 0.0781947 -0.0731011 0.0228035 -0.120833 -0.0138572 0.1252417 0.0064286 0.0601032 -0.0901646 -0.0335661 -0.0221201 -0.0225471 0.0483705 0.0969752 0.0445381 -0.0058694 0.042333 0.0551421 0.0600481 -0.0048961 0.0588392 0.0282383 0.0700318 0.0428059 0.0532135 0.0328115 0.0955627 -0.0039325 0.050868 -0.0062226 0.0266277 0.0917715 0.0356473 0.0325769 0.0079323 0.0580129 0.0753924 0.0329348 0.0794097 0.1001175 0.0749669 -0.0192857 0.0166103 -0.0112538 0.0404122 0.0593185 0.0222645 0.071172 0.0985487 223.9594769|-18.8726661|217.3733562|-8.9852221|-14.6321751|174.1919825 -0.000013037 0.000012406 0.000003627 -0.000016888 0.000008047 0.000014615 0.000001386 -0.000003618 -0.000001494 0.000001820 0.000000043 0.000002731 -0.000000858 0.000003312 -0.000007747 -0.000003943 -0.000003122 0.000011497 0.000001036 0.000002070 0.000002296 -0.000003470 -0.000008330 0.000001689 0.000001271 -0.000001624 -0.000002776 0.000002780 -0.000002023 -0.000002680 -0.000001806 -0.000000656 0.000001751 0.000002270 -0.000002519 -0.000000071 0.000000616 -0.000002474 0.000001155 0.000003537 -0.000004088 -0.000000657 -0.000000430 0.000000792 -0.000000657 -0.000009326 0.000011966 -0.000002319 -0.000010757 0.000008579 0.000006222 0.000010081 -0.000014283 -0.000004640 0.000019883 -0.000021539 -0.000000359 0.000008878 0.000012000 -0.000013517 0.000001364 0.000000708 -0.000001199 0.000001749 0.000000720 -0.000003479 -0.000000447 0.000000377 -0.000005361 0.000001306 0.000000094 -0.000002223 -0.000000199 0.000000946 0.000000348 0.000000855 0.000001068 0.000000212 0.000000217 0.000000959 -0.000001033 0.000000430 0.000001560 -0.000001230 -0.000000230 -0.000000058 0.000000475 0.000001215 -0.000002271 0.000000598 0.000000385 0.000001469 0.000000389 0.000000447 0.000000741 -0.000000012 0.000000196 0.000001098 0.000000107 0.000000061 -0.000001379 0.000002427 0.000001439 -0.000001889 0.000000308 -0.000003218 0.000001985 0.000001199 0.000001391 -0.000001066 -0.000000195 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF22/opt-b #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 myclobutanil CONF22 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 35 14 14 14 14 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 1 1 1 34.9688527 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 3 2 2 2 2 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 1 1 1 14.2400000 4.5500000 4.5500000 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 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 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 570 A 550 A 550 873 570 76 76 1623.3822777829 37 37 37 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 -0.0416843202 0.000000 6.554270 0.000000 7.557482 1.360259 0.000000 6.378565 2.193781 2.264471 0.000000 7.490603 3.766626 3.654666 5.189220 0.000000 6.083501 2.530629 3.378273 4.424881 2.622220 0.000000 6.857686 3.848905 4.680825 5.881804 3.409289 1.559445 0.000000 6.708359 1.448257 2.442211 3.607584 3.473322 1.565173 2.524145 0.000000 6.844429 5.117201 5.888110 6.989742 3.716110 2.600466 1.530171 3.931494 0.000000 4.550417 2.987835 4.030962 4.282595 3.482884 1.534941 2.574064 2.529400 3.103087 0.000000 7.971477 6.384766 7.160544 8.361535 5.012115 3.958712 2.544575 5.064450 1.532353 4.520534 0.000000 6.775264 2.991355 3.264182 4.665224 1.152255 1.470552 2.444012 2.469298 3.026202 2.472951 4.415005 0.000000 4.016227 3.696015 4.947585 4.845096 4.834654 2.535701 3.049056 3.147309 3.547326 1.399717 4.688034 3.770430 0.000000 4.020485 3.505938 4.274416 4.199167 3.481681 2.564023 3.748424 3.524576 3.971185 1.395236 5.462339 2.815613 2.400784 0.000000 8.360885 7.658978 8.400184 9.524810 5.816093 5.148716 3.912359 6.421978 2.548410 5.473066 1.531018 5.402901 5.636858 6.171458 0.000000 2.725077 4.658069 5.884176 5.287901 5.871624 3.826620 4.387136 4.395750 4.643394 2.431201 5.721532 4.901115 1.390621 2.784391 6.447293 0.000000 2.726201 4.508743 5.327791 4.698998 4.812192 3.846739 4.903835 4.676586 4.977966 2.428498 6.376912 4.207006 2.781120 1.393643 6.923555 2.418252 0.000000 5.773215 1.355593 2.216626 1.318229 4.725990 3.381383 4.755562 2.538441 5.908378 3.215116 7.226411 3.958863 3.644792 3.466366 8.428960 4.236750 4.083505 0.000000 1.755212 4.993266 6.037483 5.212418 5.850627 4.328588 5.151512 5.021144 5.251593 2.795207 6.481130 5.064131 2.400440 2.402036 7.041158 1.392721 1.389167 4.423117 0.000000 7.403983 2.091384 1.320948 1.364081 4.562831 4.346632 5.772467 3.480933 6.912480 4.620029 8.260880 4.249279 5.447127 4.576835 9.447048 6.129352 5.365843 2.096984 6.083346 0.000000 6.747062 4.060961 5.086540 6.053715 4.425986 2.166331 1.094713 2.688705 2.160965 2.832152 2.773750 3.381366 2.789688 4.176015 4.201148 4.102394 5.154315 4.816325 5.114308 6.116790 0.000000 7.906807 4.066071 4.670418 6.217890 3.414553 2.163715 1.094978 2.706164 2.161374 3.496527 2.775571 2.645217 4.063399 4.598523 4.202540 5.429969 5.845710 5.177908 6.181698 5.893012 1.753059 0.000000 7.784093 2.053917 2.526634 4.207723 3.505376 2.191946 2.739324 1.089594 4.192501 3.478004 5.148081 2.697410 4.141438 4.436750 6.563377 5.439808 5.671183 3.332877 6.081679 3.764286 3.001100 2.464469 0.000000 6.548490 2.071626 3.259820 3.972862 4.473522 2.167049 2.718664 1.090997 4.154563 2.759438 5.118029 3.397883 2.854105 3.944869 6.524212 4.065285 4.899681 2.748808 4.937947 4.126040 2.423654 3.025136 1.772834 0.000000 7.203876 5.290541 5.846126 7.090728 3.056576 2.829582 2.157710 4.253072 1.095360 3.427761 2.159680 2.683129 4.197621 3.987508 2.775199 5.244942 5.078186 6.149043 5.612007 6.866918 3.063044 2.510335 4.422277 4.719103 0.000000 5.903144 5.285980 6.183144 6.945612 4.155022 2.830817 2.158962 4.242192 1.095225 2.743711 2.160115 3.410098 2.979053 3.487655 2.774445 3.850562 4.259350 5.846408 4.404278 7.058799 2.513532 3.064260 4.743432 4.358531 1.754738 0.000000 7.875677 6.514436 7.432185 8.483290 5.752650 4.233853 2.767998 5.147616 2.160040 4.671409 1.097124 4.995278 4.521965 5.763879 2.161645 5.504727 6.571127 7.266141 6.450721 8.505243 2.545303 3.093197 5.291316 4.966215 3.063552 2.512147 0.000000 8.891058 6.518226 7.154256 8.602247 5.015979 4.232719 2.767361 5.157011 2.159162 5.102487 1.096566 4.529422 5.402629 6.078017 2.161388 6.555516 7.127709 7.511684 7.327397 8.346485 3.090167 2.546724 5.006274 5.286275 2.509557 3.062994 1.754828 0.000000 4.854396 3.922088 5.228333 5.320013 5.280549 2.736487 2.806003 3.093146 3.485711 2.162315 4.361312 4.151839 1.083697 3.391469 5.458597 2.129323 3.864596 4.028396 3.373494 5.862448 2.178757 3.742124 3.959217 2.499458 4.335566 3.087639 3.984359 5.013988 0.000000 4.864274 3.586484 4.017158 4.215667 2.774243 2.776324 4.043567 3.743216 4.224193 2.152567 5.751869 2.436743 3.388400 1.083067 6.411910 3.867351 2.138110 3.727500 3.377569 4.320333 4.690557 4.717318 4.487147 4.411808 3.963122 3.927424 6.223892 6.244946 4.297747 0.000000 9.271480 8.544204 9.291903 10.472824 6.779818 6.073459 4.720280 7.243344 3.501404 6.459004 2.181767 6.372743 6.520667 7.226145 1.093115 7.321864 7.961793 9.345707 7.998674 10.381224 4.879392 4.881090 7.305811 7.271351 3.779875 3.779687 2.503979 2.503906 6.221770 7.489316 0.000000 8.692381 7.816537 8.411551 9.641675 5.458748 5.308698 4.233195 6.662122 2.811014 5.704733 2.177600 5.260127 6.104387 6.224498 1.094185 6.928884 7.036497 8.640908 7.351522 9.455811 4.759935 4.423745 6.748417 6.933536 2.591145 3.131517 3.077304 2.523470 6.070523 6.286266 1.767319 0.000000 7.643041 7.813794 8.651111 9.535290 6.146812 5.309960 4.234174 6.655356 2.811962 5.320188 2.178491 5.668955 5.335580 5.915932 1.094431 5.937508 6.467922 8.427273 6.471791 9.597472 4.424104 4.762169 6.964528 6.691769 3.133943 2.591333 2.524779 3.077643 5.246938 6.265005 1.767507 1.766349 0.000000 2.861257 5.438045 6.723247 6.015351 6.882802 4.689512 5.048337 5.121330 5.293506 3.413147 6.170827 5.872493 2.154684 3.866788 6.864929 1.082407 3.396949 4.946380 2.150326 6.945872 4.562314 6.079031 6.138051 4.596418 6.018983 4.478963 5.778092 7.038902 2.456099 4.949723 7.639570 7.470915 6.288887 0.000000 2.865938 5.204614 5.836966 5.067649 5.223335 4.716682 5.830432 5.541101 5.809392 3.408457 7.222996 4.822533 3.863303 2.154670 7.646953 3.397824 1.082197 4.705940 2.147750 5.709801 6.170561 6.727165 6.495005 5.860904 5.761622 5.095823 7.500197 7.965807 4.946744 2.464789 8.704680 7.650986 7.161221 4.288584 0.000000 5.003243 2.143010 3.243720 2.146083 5.305403 3.542428 4.775727 2.875607 5.853809 3.014600 7.120035 4.408018 3.037900 3.369465 8.287598 3.424544 3.723646 1.078923 3.739897 3.155125 4.645312 5.365302 3.827379 2.728111 6.244008 5.635696 7.032500 7.528684 3.410912 3.922690 9.184614 8.608243 8.175281 4.009809 4.451831 0.000000 8.215672 3.131757 2.099064 2.154743 5.079456 5.281636 6.696657 4.465759 7.794467 5.594754 9.147114 4.976543 6.485726 5.415419 10.301955 7.128146 6.163819 3.137535 6.973847 1.079036 7.109486 6.738047 4.610966 5.158981 7.649253 7.977284 9.453949 9.178577 6.931068 5.013950 11.242618 10.234531 10.484096 7.960980 6.368373 4.166658 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2936081 0.2658998 0.1592406 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= 550 RedAO= T EigKep= 1.06D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.39D-07 NBFU= 548 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= 566 565 565 565 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28771879445 -1261.28771879440 0.000000000050 -1261.28771879 2 1.256700973181e+03 -6.200003033069e+03 2.058673747631e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. PT876.700S Tue Jul 27 12:02:50 2021 GINC-DEPAZ01 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2877188 RMSD=6.318e-09 Dipole=1.0203504,1.1057492,-1.6385582 Quadrupole=-1.2609637,-4.9338831,6.1948468,0.4821801,-6.0182137,3.4748673 PG=C01 [X(C15H17Cl1N4)] 0 -3.0022946981 3.6065367778 0.2930396925 0 -0.7729183528 -2.4775618038 -0.6929017105 0 -0.8158885109 -3.6233070672 0.0390317751 0 -2.892538326 -2.7521191016 -0.1984263986 0 1.6831026056 -1.9471367267 2.1131776421 0 1.1047014646 -0.8543191243 -0.1992321265 0 2.4582864651 -0.3901060314 -0.8190564758 0 0.4905747522 -1.9362512803 -1.1489885037 0 3.1846503014 0.6966028787 -0.0235178555 0 0.107026701 0.2999556946 -0.0308940122 0 4.5066811849 1.1128165525 -0.6770525443 0 1.4034565088 -1.4771654475 1.0989708053 0 -0.1606716782 1.1427646988 -1.1158914893 0 -0.6027372117 0.4976358516 1.1539439562 0 5.2375446301 2.2002024717 0.1150634811 0 -1.1081025794 2.1565879745 -1.0244313005 0 -1.555252656 1.5091833369 1.2622405685 0 -2.0256303302 -1.9743571417 -0.8159078222 0 -1.8021701278 2.3316259136 0.1702673745 0 -2.1035361668 -3.7426782313 0.308509814 0 2.2633909167 -0.0351728011 -1.8361279003 0 3.1030926439 -1.2696228166 -0.9172970366 0 1.1800211899 -2.7731496311 -1.2561352375 0 0.3385841886 -1.4788421814 -2.1277380725 0 3.3782300608 0.3361545838 0.9925618459 0 2.5352372852 1.572828375 0.0765341399 0 4.3120076138 1.468888772 -1.6963640675 0 5.1541435601 0.2335327012 -0.7776014817 0 0.3692009691 1.0193144439 -2.0531188858 0 -0.4224620408 -0.1438302518 2.0077914737 0 6.1769815465 2.4819250165 -0.3676270146 0 5.47132305 1.8575880452 1.127587425 0 4.6235417104 3.1018049127 0.2039091278 0 -1.3068400383 2.8050988316 -1.8679602662 0 -2.1034534078 1.650100889 2.1846118751 0 -2.2409756432 -1.0591856575 -1.3452116351 0 -2.4878350839 -4.5718157646 0.8822377357 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF22/opt-b #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 myclobutanil CONF22 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 35 14 14 14 14 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 1 1 1 34.9688527 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 3 2 2 2 2 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 1 1 1 14.2400000 4.5500000 4.5500000 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 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 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 570 A 550 A 550 873 570 76 76 1623.3822777829 37 37 37 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 -0.0416843202 0.000000 6.554270 0.000000 7.557482 1.360259 0.000000 6.378565 2.193781 2.264471 0.000000 7.490603 3.766626 3.654666 5.189220 0.000000 6.083501 2.530629 3.378273 4.424881 2.622220 0.000000 6.857686 3.848905 4.680825 5.881804 3.409289 1.559445 0.000000 6.708359 1.448257 2.442211 3.607584 3.473322 1.565173 2.524145 0.000000 6.844429 5.117201 5.888110 6.989742 3.716110 2.600466 1.530171 3.931494 0.000000 4.550417 2.987835 4.030962 4.282595 3.482884 1.534941 2.574064 2.529400 3.103087 0.000000 7.971477 6.384766 7.160544 8.361535 5.012115 3.958712 2.544575 5.064450 1.532353 4.520534 0.000000 6.775264 2.991355 3.264182 4.665224 1.152255 1.470552 2.444012 2.469298 3.026202 2.472951 4.415005 0.000000 4.016227 3.696015 4.947585 4.845096 4.834654 2.535701 3.049056 3.147309 3.547326 1.399717 4.688034 3.770430 0.000000 4.020485 3.505938 4.274416 4.199167 3.481681 2.564023 3.748424 3.524576 3.971185 1.395236 5.462339 2.815613 2.400784 0.000000 8.360885 7.658978 8.400184 9.524810 5.816093 5.148716 3.912359 6.421978 2.548410 5.473066 1.531018 5.402901 5.636858 6.171458 0.000000 2.725077 4.658069 5.884176 5.287901 5.871624 3.826620 4.387136 4.395750 4.643394 2.431201 5.721532 4.901115 1.390621 2.784391 6.447293 0.000000 2.726201 4.508743 5.327791 4.698998 4.812192 3.846739 4.903835 4.676586 4.977966 2.428498 6.376912 4.207006 2.781120 1.393643 6.923555 2.418252 0.000000 5.773215 1.355593 2.216626 1.318229 4.725990 3.381383 4.755562 2.538441 5.908378 3.215116 7.226411 3.958863 3.644792 3.466366 8.428960 4.236750 4.083505 0.000000 1.755212 4.993266 6.037483 5.212418 5.850627 4.328588 5.151512 5.021144 5.251593 2.795207 6.481130 5.064131 2.400440 2.402036 7.041158 1.392721 1.389167 4.423117 0.000000 7.403983 2.091384 1.320948 1.364081 4.562831 4.346632 5.772467 3.480933 6.912480 4.620029 8.260880 4.249279 5.447127 4.576835 9.447048 6.129352 5.365843 2.096984 6.083346 0.000000 6.747062 4.060961 5.086540 6.053715 4.425986 2.166331 1.094713 2.688705 2.160965 2.832152 2.773750 3.381366 2.789688 4.176015 4.201148 4.102394 5.154315 4.816325 5.114308 6.116790 0.000000 7.906807 4.066071 4.670418 6.217890 3.414553 2.163715 1.094978 2.706164 2.161374 3.496527 2.775571 2.645217 4.063399 4.598523 4.202540 5.429969 5.845710 5.177908 6.181698 5.893012 1.753059 0.000000 7.784093 2.053917 2.526634 4.207723 3.505376 2.191946 2.739324 1.089594 4.192501 3.478004 5.148081 2.697410 4.141438 4.436750 6.563377 5.439808 5.671183 3.332877 6.081679 3.764286 3.001100 2.464469 0.000000 6.548490 2.071626 3.259820 3.972862 4.473522 2.167049 2.718664 1.090997 4.154563 2.759438 5.118029 3.397883 2.854105 3.944869 6.524212 4.065285 4.899681 2.748808 4.937947 4.126040 2.423654 3.025136 1.772834 0.000000 7.203876 5.290541 5.846126 7.090728 3.056576 2.829582 2.157710 4.253072 1.095360 3.427761 2.159680 2.683129 4.197621 3.987508 2.775199 5.244942 5.078186 6.149043 5.612007 6.866918 3.063044 2.510335 4.422277 4.719103 0.000000 5.903144 5.285980 6.183144 6.945612 4.155022 2.830817 2.158962 4.242192 1.095225 2.743711 2.160115 3.410098 2.979053 3.487655 2.774445 3.850562 4.259350 5.846408 4.404278 7.058799 2.513532 3.064260 4.743432 4.358531 1.754738 0.000000 7.875677 6.514436 7.432185 8.483290 5.752650 4.233853 2.767998 5.147616 2.160040 4.671409 1.097124 4.995278 4.521965 5.763879 2.161645 5.504727 6.571127 7.266141 6.450721 8.505243 2.545303 3.093197 5.291316 4.966215 3.063552 2.512147 0.000000 8.891058 6.518226 7.154256 8.602247 5.015979 4.232719 2.767361 5.157011 2.159162 5.102487 1.096566 4.529422 5.402629 6.078017 2.161388 6.555516 7.127709 7.511684 7.327397 8.346485 3.090167 2.546724 5.006274 5.286275 2.509557 3.062994 1.754828 0.000000 4.854396 3.922088 5.228333 5.320013 5.280549 2.736487 2.806003 3.093146 3.485711 2.162315 4.361312 4.151839 1.083697 3.391469 5.458597 2.129323 3.864596 4.028396 3.373494 5.862448 2.178757 3.742124 3.959217 2.499458 4.335566 3.087639 3.984359 5.013988 0.000000 4.864274 3.586484 4.017158 4.215667 2.774243 2.776324 4.043567 3.743216 4.224193 2.152567 5.751869 2.436743 3.388400 1.083067 6.411910 3.867351 2.138110 3.727500 3.377569 4.320333 4.690557 4.717318 4.487147 4.411808 3.963122 3.927424 6.223892 6.244946 4.297747 0.000000 9.271480 8.544204 9.291903 10.472824 6.779818 6.073459 4.720280 7.243344 3.501404 6.459004 2.181767 6.372743 6.520667 7.226145 1.093115 7.321864 7.961793 9.345707 7.998674 10.381224 4.879392 4.881090 7.305811 7.271351 3.779875 3.779687 2.503979 2.503906 6.221770 7.489316 0.000000 8.692381 7.816537 8.411551 9.641675 5.458748 5.308698 4.233195 6.662122 2.811014 5.704733 2.177600 5.260127 6.104387 6.224498 1.094185 6.928884 7.036497 8.640908 7.351522 9.455811 4.759935 4.423745 6.748417 6.933536 2.591145 3.131517 3.077304 2.523470 6.070523 6.286266 1.767319 0.000000 7.643041 7.813794 8.651111 9.535290 6.146812 5.309960 4.234174 6.655356 2.811962 5.320188 2.178491 5.668955 5.335580 5.915932 1.094431 5.937508 6.467922 8.427273 6.471791 9.597472 4.424104 4.762169 6.964528 6.691769 3.133943 2.591333 2.524779 3.077643 5.246938 6.265005 1.767507 1.766349 0.000000 2.861257 5.438045 6.723247 6.015351 6.882802 4.689512 5.048337 5.121330 5.293506 3.413147 6.170827 5.872493 2.154684 3.866788 6.864929 1.082407 3.396949 4.946380 2.150326 6.945872 4.562314 6.079031 6.138051 4.596418 6.018983 4.478963 5.778092 7.038902 2.456099 4.949723 7.639570 7.470915 6.288887 0.000000 2.865938 5.204614 5.836966 5.067649 5.223335 4.716682 5.830432 5.541101 5.809392 3.408457 7.222996 4.822533 3.863303 2.154670 7.646953 3.397824 1.082197 4.705940 2.147750 5.709801 6.170561 6.727165 6.495005 5.860904 5.761622 5.095823 7.500197 7.965807 4.946744 2.464789 8.704680 7.650986 7.161221 4.288584 0.000000 5.003243 2.143010 3.243720 2.146083 5.305403 3.542428 4.775727 2.875607 5.853809 3.014600 7.120035 4.408018 3.037900 3.369465 8.287598 3.424544 3.723646 1.078923 3.739897 3.155125 4.645312 5.365302 3.827379 2.728111 6.244008 5.635696 7.032500 7.528684 3.410912 3.922690 9.184614 8.608243 8.175281 4.009809 4.451831 0.000000 8.215672 3.131757 2.099064 2.154743 5.079456 5.281636 6.696657 4.465759 7.794467 5.594754 9.147114 4.976543 6.485726 5.415419 10.301955 7.128146 6.163819 3.137535 6.973847 1.079036 7.109486 6.738047 4.610966 5.158981 7.649253 7.977284 9.453949 9.178577 6.931068 5.013950 11.242618 10.234531 10.484096 7.960980 6.368373 4.166658 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2936081 0.2658998 0.1592406 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= 550 RedAO= T EigKep= 1.06D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.39D-07 NBFU= 548 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= 566 565 565 565 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28771879445 -1261.28771879442 0.000000000026 -1261.28771879 2 1.256700973181e+03 -6.200003033069e+03 2.058673747631e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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 5.0421 245.90 0.0089 0.000 73 77 0.23137 73 78 0.24742 75 78 -0.10396 76 77 0.49249 76 78 -0.34684 -1261.10242328 2 Singlet-A 5.4500 227.49 0.0039 0.000 75 77 0.69066 3 Singlet-A 5.5334 224.07 0.1404 0.000 73 77 -0.23997 75 78 -0.10397 76 77 0.39967 76 78 0.48793 4 Singlet-A 5.6349 220.03 0.0217 0.000 75 78 0.68497 76 77 0.11618 5 Singlet-A 5.7442 215.84 0.0025 0.000 73 77 -0.11474 74 77 0.63676 74 79 0.19216 74 80 -0.16120 6 Singlet-A 5.9567 208.14 0.0022 0.000 74 78 -0.11571 76 79 0.63260 76 80 0.12133 76 81 -0.17202 7 Singlet-A 5.9754 207.49 0.0016 0.000 73 78 -0.11858 74 77 -0.11587 74 78 0.64934 74 79 0.12264 76 79 0.13297 8 Singlet-A 6.0595 204.61 0.0030 0.000 74 77 -0.22596 74 78 -0.21460 74 79 0.45526 74 80 -0.36104 76 80 0.13565 9 Singlet-A 6.1339 202.13 0.0146 0.000 72 77 0.67638 73 77 -0.17188 10 Singlet-A 6.2065 199.76 0.0104 0.000 73 78 0.12934 76 79 -0.20579 76 80 0.55655 76 81 -0.25361 76 83 0.12567 PT26950.700S Tue Jul 27 12:30:58 2021 GINC-DEPAZ01 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2877188 RMSD=6.300e-09 PG=C01 [X(C15H17Cl1N4)] 0 -3.0022946981 3.6065367778 0.2930396925 0 -0.7729183528 -2.4775618038 -0.6929017105 0 -0.8158885109 -3.6233070672 0.0390317751 0 -2.892538326 -2.7521191016 -0.1984263986 0 1.6831026056 -1.9471367267 2.1131776421 0 1.1047014646 -0.8543191243 -0.1992321265 0 2.4582864651 -0.3901060314 -0.8190564758 0 0.4905747522 -1.9362512803 -1.1489885037 0 3.1846503014 0.6966028787 -0.0235178555 0 0.107026701 0.2999556946 -0.0308940122 0 4.5066811849 1.1128165525 -0.6770525443 0 1.4034565088 -1.4771654475 1.0989708053 0 -0.1606716782 1.1427646988 -1.1158914893 0 -0.6027372117 0.4976358516 1.1539439562 0 5.2375446301 2.2002024717 0.1150634811 0 -1.1081025794 2.1565879745 -1.0244313005 0 -1.555252656 1.5091833369 1.2622405685 0 -2.0256303302 -1.9743571417 -0.8159078222 0 -1.8021701278 2.3316259136 0.1702673745 0 -2.1035361668 -3.7426782313 0.308509814 0 2.2633909167 -0.0351728011 -1.8361279003 0 3.1030926439 -1.2696228166 -0.9172970366 0 1.1800211899 -2.7731496311 -1.2561352375 0 0.3385841886 -1.4788421814 -2.1277380725 0 3.3782300608 0.3361545838 0.9925618459 0 2.5352372852 1.572828375 0.0765341399 0 4.3120076138 1.468888772 -1.6963640675 0 5.1541435601 0.2335327012 -0.7776014817 0 0.3692009691 1.0193144439 -2.0531188858 0 -0.4224620408 -0.1438302518 2.0077914737 0 6.1769815465 2.4819250165 -0.3676270146 0 5.47132305 1.8575880452 1.127587425 0 4.6235417104 3.1018049127 0.2039091278 0 -1.3068400383 2.8050988316 -1.8679602662 0 -2.1034534078 1.650100889 2.1846118751 0 -2.2409756432 -1.0591856575 -1.3452116351 0 -2.4878350839 -4.5718157646 0.8822377357 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF22/opt-b #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 myclobutanil CONF22 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 35 14 14 14 14 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 1 1 1 34.9688527 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 3 2 2 2 2 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 1 1 1 14.2400000 4.5500000 4.5500000 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 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 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 1061 A 941 A 941 1364 1061 76 76 1623.3822777829 37 37 37 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 -0.0416843202 0.000000 6.554270 0.000000 7.557482 1.360259 0.000000 6.378565 2.193781 2.264471 0.000000 7.490603 3.766626 3.654666 5.189220 0.000000 6.083501 2.530629 3.378273 4.424881 2.622220 0.000000 6.857686 3.848905 4.680825 5.881804 3.409289 1.559445 0.000000 6.708359 1.448257 2.442211 3.607584 3.473322 1.565173 2.524145 0.000000 6.844429 5.117201 5.888110 6.989742 3.716110 2.600466 1.530171 3.931494 0.000000 4.550417 2.987835 4.030962 4.282595 3.482884 1.534941 2.574064 2.529400 3.103087 0.000000 7.971477 6.384766 7.160544 8.361535 5.012115 3.958712 2.544575 5.064450 1.532353 4.520534 0.000000 6.775264 2.991355 3.264182 4.665224 1.152255 1.470552 2.444012 2.469298 3.026202 2.472951 4.415005 0.000000 4.016227 3.696015 4.947585 4.845096 4.834654 2.535701 3.049056 3.147309 3.547326 1.399717 4.688034 3.770430 0.000000 4.020485 3.505938 4.274416 4.199167 3.481681 2.564023 3.748424 3.524576 3.971185 1.395236 5.462339 2.815613 2.400784 0.000000 8.360885 7.658978 8.400184 9.524810 5.816093 5.148716 3.912359 6.421978 2.548410 5.473066 1.531018 5.402901 5.636858 6.171458 0.000000 2.725077 4.658069 5.884176 5.287901 5.871624 3.826620 4.387136 4.395750 4.643394 2.431201 5.721532 4.901115 1.390621 2.784391 6.447293 0.000000 2.726201 4.508743 5.327791 4.698998 4.812192 3.846739 4.903835 4.676586 4.977966 2.428498 6.376912 4.207006 2.781120 1.393643 6.923555 2.418252 0.000000 5.773215 1.355593 2.216626 1.318229 4.725990 3.381383 4.755562 2.538441 5.908378 3.215116 7.226411 3.958863 3.644792 3.466366 8.428960 4.236750 4.083505 0.000000 1.755212 4.993266 6.037483 5.212418 5.850627 4.328588 5.151512 5.021144 5.251593 2.795207 6.481130 5.064131 2.400440 2.402036 7.041158 1.392721 1.389167 4.423117 0.000000 7.403983 2.091384 1.320948 1.364081 4.562831 4.346632 5.772467 3.480933 6.912480 4.620029 8.260880 4.249279 5.447127 4.576835 9.447048 6.129352 5.365843 2.096984 6.083346 0.000000 6.747062 4.060961 5.086540 6.053715 4.425986 2.166331 1.094713 2.688705 2.160965 2.832152 2.773750 3.381366 2.789688 4.176015 4.201148 4.102394 5.154315 4.816325 5.114308 6.116790 0.000000 7.906807 4.066071 4.670418 6.217890 3.414553 2.163715 1.094978 2.706164 2.161374 3.496527 2.775571 2.645217 4.063399 4.598523 4.202540 5.429969 5.845710 5.177908 6.181698 5.893012 1.753059 0.000000 7.784093 2.053917 2.526634 4.207723 3.505376 2.191946 2.739324 1.089594 4.192501 3.478004 5.148081 2.697410 4.141438 4.436750 6.563377 5.439808 5.671183 3.332877 6.081679 3.764286 3.001100 2.464469 0.000000 6.548490 2.071626 3.259820 3.972862 4.473522 2.167049 2.718664 1.090997 4.154563 2.759438 5.118029 3.397883 2.854105 3.944869 6.524212 4.065285 4.899681 2.748808 4.937947 4.126040 2.423654 3.025136 1.772834 0.000000 7.203876 5.290541 5.846126 7.090728 3.056576 2.829582 2.157710 4.253072 1.095360 3.427761 2.159680 2.683129 4.197621 3.987508 2.775199 5.244942 5.078186 6.149043 5.612007 6.866918 3.063044 2.510335 4.422277 4.719103 0.000000 5.903144 5.285980 6.183144 6.945612 4.155022 2.830817 2.158962 4.242192 1.095225 2.743711 2.160115 3.410098 2.979053 3.487655 2.774445 3.850562 4.259350 5.846408 4.404278 7.058799 2.513532 3.064260 4.743432 4.358531 1.754738 0.000000 7.875677 6.514436 7.432185 8.483290 5.752650 4.233853 2.767998 5.147616 2.160040 4.671409 1.097124 4.995278 4.521965 5.763879 2.161645 5.504727 6.571127 7.266141 6.450721 8.505243 2.545303 3.093197 5.291316 4.966215 3.063552 2.512147 0.000000 8.891058 6.518226 7.154256 8.602247 5.015979 4.232719 2.767361 5.157011 2.159162 5.102487 1.096566 4.529422 5.402629 6.078017 2.161388 6.555516 7.127709 7.511684 7.327397 8.346485 3.090167 2.546724 5.006274 5.286275 2.509557 3.062994 1.754828 0.000000 4.854396 3.922088 5.228333 5.320013 5.280549 2.736487 2.806003 3.093146 3.485711 2.162315 4.361312 4.151839 1.083697 3.391469 5.458597 2.129323 3.864596 4.028396 3.373494 5.862448 2.178757 3.742124 3.959217 2.499458 4.335566 3.087639 3.984359 5.013988 0.000000 4.864274 3.586484 4.017158 4.215667 2.774243 2.776324 4.043567 3.743216 4.224193 2.152567 5.751869 2.436743 3.388400 1.083067 6.411910 3.867351 2.138110 3.727500 3.377569 4.320333 4.690557 4.717318 4.487147 4.411808 3.963122 3.927424 6.223892 6.244946 4.297747 0.000000 9.271480 8.544204 9.291903 10.472824 6.779818 6.073459 4.720280 7.243344 3.501404 6.459004 2.181767 6.372743 6.520667 7.226145 1.093115 7.321864 7.961793 9.345707 7.998674 10.381224 4.879392 4.881090 7.305811 7.271351 3.779875 3.779687 2.503979 2.503906 6.221770 7.489316 0.000000 8.692381 7.816537 8.411551 9.641675 5.458748 5.308698 4.233195 6.662122 2.811014 5.704733 2.177600 5.260127 6.104387 6.224498 1.094185 6.928884 7.036497 8.640908 7.351522 9.455811 4.759935 4.423745 6.748417 6.933536 2.591145 3.131517 3.077304 2.523470 6.070523 6.286266 1.767319 0.000000 7.643041 7.813794 8.651111 9.535290 6.146812 5.309960 4.234174 6.655356 2.811962 5.320188 2.178491 5.668955 5.335580 5.915932 1.094431 5.937508 6.467922 8.427273 6.471791 9.597472 4.424104 4.762169 6.964528 6.691769 3.133943 2.591333 2.524779 3.077643 5.246938 6.265005 1.767507 1.766349 0.000000 2.861257 5.438045 6.723247 6.015351 6.882802 4.689512 5.048337 5.121330 5.293506 3.413147 6.170827 5.872493 2.154684 3.866788 6.864929 1.082407 3.396949 4.946380 2.150326 6.945872 4.562314 6.079031 6.138051 4.596418 6.018983 4.478963 5.778092 7.038902 2.456099 4.949723 7.639570 7.470915 6.288887 0.000000 2.865938 5.204614 5.836966 5.067649 5.223335 4.716682 5.830432 5.541101 5.809392 3.408457 7.222996 4.822533 3.863303 2.154670 7.646953 3.397824 1.082197 4.705940 2.147750 5.709801 6.170561 6.727165 6.495005 5.860904 5.761622 5.095823 7.500197 7.965807 4.946744 2.464789 8.704680 7.650986 7.161221 4.288584 0.000000 5.003243 2.143010 3.243720 2.146083 5.305403 3.542428 4.775727 2.875607 5.853809 3.014600 7.120035 4.408018 3.037900 3.369465 8.287598 3.424544 3.723646 1.078923 3.739897 3.155125 4.645312 5.365302 3.827379 2.728111 6.244008 5.635696 7.032500 7.528684 3.410912 3.922690 9.184614 8.608243 8.175281 4.009809 4.451831 0.000000 8.215672 3.131757 2.099064 2.154743 5.079456 5.281636 6.696657 4.465759 7.794467 5.594754 9.147114 4.976543 6.485726 5.415419 10.301955 7.128146 6.163819 3.137535 6.973847 1.079036 7.109486 6.738047 4.610966 5.158981 7.649253 7.977284 9.453949 9.178577 6.931068 5.013950 11.242618 10.234531 10.484096 7.960980 6.368373 4.166658 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2936081 0.2658998 0.1592406 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= 941 RedAO= T EigKep= 1.00D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.51D-07 NBFU= 937 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= 1048 1048 1048 1048 1048 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.29223878706 -1261.34650579258 -0.054267005522 -1261.34641027279 0.000095519789 -1261.34677038808 -0.000360115288 -1261.34681907879 -0.000048690707 -1261.34682508151 -0.000006002728 -1261.34682661555 -0.000001534041 -1261.34682671622 -0.000000100662 -1261.34682672727 -0.000000011049 -1261.34682672813 -0.000000000867 -1261.34682672805 0.000000000080 -1261.34682672814 -0.000000000092 -1261.34682673 12 1.256444614382e+03 -6.200102849618e+03 2.058970815045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828877039 LenY= 2827750257 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. PT28296.700S Tue Jul 27 13:00:29 2021 GINC-DEPAZ01 PAULAPLA 27-Jul-2021 0 Single Point myclobutanil CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3468267 RMSD=7.267e-09 Dipole=0.9960685,1.097509,-1.628552 Quadrupole=-1.1068794,-4.8287135,5.9355928,0.5635052,-5.9618063,3.5487808 PG=C01 [X(C15H17Cl1N4)] 0 -3.0022946981 3.6065367778 0.2930396925 0 -0.7729183528 -2.4775618038 -0.6929017105 0 -0.8158885109 -3.6233070672 0.0390317751 0 -2.892538326 -2.7521191016 -0.1984263986 0 1.6831026056 -1.9471367267 2.1131776421 0 1.1047014646 -0.8543191243 -0.1992321265 0 2.4582864651 -0.3901060314 -0.8190564758 0 0.4905747522 -1.9362512803 -1.1489885037 0 3.1846503014 0.6966028787 -0.0235178555 0 0.107026701 0.2999556946 -0.0308940122 0 4.5066811849 1.1128165525 -0.6770525443 0 1.4034565088 -1.4771654475 1.0989708053 0 -0.1606716782 1.1427646988 -1.1158914893 0 -0.6027372117 0.4976358516 1.1539439562 0 5.2375446301 2.2002024717 0.1150634811 0 -1.1081025794 2.1565879745 -1.0244313005 0 -1.555252656 1.5091833369 1.2622405685 0 -2.0256303302 -1.9743571417 -0.8159078222 0 -1.8021701278 2.3316259136 0.1702673745 0 -2.1035361668 -3.7426782313 0.308509814 0 2.2633909167 -0.0351728011 -1.8361279003 0 3.1030926439 -1.2696228166 -0.9172970366 0 1.1800211899 -2.7731496311 -1.2561352375 0 0.3385841886 -1.4788421814 -2.1277380725 0 3.3782300608 0.3361545838 0.9925618459 0 2.5352372852 1.572828375 0.0765341399 0 4.3120076138 1.468888772 -1.6963640675 0 5.1541435601 0.2335327012 -0.7776014817 0 0.3692009691 1.0193144439 -2.0531188858 0 -0.4224620408 -0.1438302518 2.0077914737 0 6.1769815465 2.4819250165 -0.3676270146 0 5.47132305 1.8575880452 1.127587425 0 4.6235417104 3.1018049127 0.2039091278 0 -1.3068400383 2.8050988316 -1.8679602662 0 -2.1034534078 1.650100889 2.1846118751 0 -2.2409756432 -1.0591856575 -1.3452116351 0 -2.4878350839 -4.5718157646 0.8822377357