Gaussian 16 GINC-GARGANTILLA PAULAPLA Optimization benomyl CONF16 gas EM64L-G16RevC.01 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266747/Gau-37844.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266747/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas/CO #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 benomyl CONF16 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 2 2 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 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2086 1.3295 1.4165 1.2185 1.4032 1.3797 1.4327 1.4462 1.3348 1.0187 1.3784 1.3463 1.0113 1.302 1.3611 1.5248 1.524 1.0938 1.0946 1.0923 1.0891 1.3939 1.3857 1.5218 1.0936 1.0948 1.3812 1.3892 1.0765 1.3867 1.0815 1.0901 1.0912 1.0911 1.3909 1.0814 1.0813 1.0908 1.087 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.7327 108.7596 123.3144 127.8797 121.2981 120.1575 117.5213 110.705 129.3537 119.9412 118.7978 113.5751 109.0174 108.1205 110.1554 109.483 106.208 113.1759 107.3245 108.8725 109.9903 110.2741 106.9752 106.4422 133.1499 120.4047 112.6516 109.8825 109.3159 109.3162 109.4475 106.0092 106.9586 130.5872 122.4538 107.1338 123.3745 129.4913 118.7303 126.2601 115.0 117.2914 121.6583 121.0498 117.0824 121.454 121.4636 111.4409 111.3727 111.2581 107.5788 107.5362 107.4481 121.9537 118.6813 119.3649 120.8139 119.439 119.7471 122.5913 109.6976 127.7109 111.9685 105.8606 111.9844 109.245 108.4812 109.2293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 -0.0666 -179.9392 61.324 -179.7232 -60.7807 -0.252 -179.5775 -177.9508 2.7237 0.1078 -179.6983 177.6713 -2.1348 5.3333 -173.6164 -171.9058 9.1445 89.1925 -149.2682 -33.8108 -78.9517 42.5876 158.045 6.6211 -174.5212 175.0661 -6.0762 -0.2408 179.5453 179.6554 -0.5585 0.083 179.8733 -179.8243 -0.0341 179.0895 -0.6704 -179.4435 0.6922 61.5518 -58.4764 -176.2238 -61.6817 178.2901 60.5427 -176.7334 63.2384 -54.509 179.2601 -58.5945 57.3517 -58.1318 64.0136 179.9598 58.3073 -179.5472 -63.6011 0.2954 -179.5121 179.7248 -0.0827 179.2808 -0.9614 0.031 179.7888 -179.7463 -59.6057 60.2451 57.7893 177.9299 -62.2193 -57.9124 62.2282 -177.921 -179.7044 0.2343 0.0532 179.9918 0.0461 179.9419 -179.7133 0.1825 0.0247 -179.9994 -179.914 0.0619 -0.0756 179.9485 -179.9708 0.0534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 591 A 570 A 900 591 1700.7585838703 39 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= 570 RedAO= T EigKep= 1.34D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.02D-07 NBFU= 568 Berny optimization. local minimum Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00262 0.00431 0.00445 0.00477 0.01291 0.01470 0.01627 0.01970 0.02105 0.02134 0.02171 0.02211 0.02220 0.02236 0.02240 0.02257 0.02284 0.02303 0.02398 0.02514 0.02626 0.02976 0.03521 0.03594 0.04263 0.04392 0.04861 0.04909 0.05317 0.05535 0.05584 0.05623 0.08444 0.08541 0.09700 0.10282 0.10735 0.11947 0.12259 0.12370 0.12909 0.13482 0.15753 0.15906 0.15999 0.16000 0.16001 0.16005 0.16008 0.16020 0.16103 0.16250 0.16488 0.21698 0.21856 0.22003 0.22091 0.22564 0.22641 0.23314 0.24459 0.24540 0.24860 0.24997 0.25034 0.25240 0.26618 0.28854 0.29889 0.30298 0.30928 0.34141 0.34244 0.34311 0.34377 0.34402 0.34503 0.34661 0.34687 0.34717 0.34801 0.34931 0.35112 0.35810 0.35832 0.35856 0.35907 0.36663 0.38468 0.38912 0.40656 0.43657 0.43742 0.44767 0.45699 0.46609 0.46718 0.47162 0.48029 0.48182 0.50424 0.52758 0.53294 0.57270 0.59479 0.60058 0.83824 0.90540 0.97439 1.02601 -3.97222212e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.29978 2.54748 2.71476 2.32291 2.67449 2.63323 2.73970 2.76011 2.53810 1.93110 2.62609 2.56726 1.91833 2.47898 2.58605 2.89778 2.89483 2.07025 2.07288 2.06664 2.06184 2.65108 2.62901 2.89327 2.07033 2.07380 2.62193 2.63924 2.03724 2.63545 2.04664 2.06630 2.06875 2.06846 2.64343 2.04748 2.04742 2.06290 2.05642 2.06291 2.01856 1.89381 2.15521 2.23383 2.10632 2.11389 2.04676 1.93159 2.27280 2.07878 2.06803 1.98320 1.89351 1.88756 1.92101 1.91372 1.86053 1.97122 1.86739 1.88707 1.92660 1.92357 1.88506 1.86199 2.31525 2.10592 1.96738 1.90993 1.90620 1.91014 1.91338 1.85332 1.86683 2.28309 2.13326 1.87055 2.15624 2.25639 2.07744 2.20138 2.00428 2.04610 2.10653 2.13054 2.04406 2.11468 2.12445 1.94516 1.94016 1.93670 1.88100 1.88085 1.87710 2.12663 2.07263 2.08392 2.11039 2.08357 2.08922 2.13134 1.91888 2.23297 1.93201 1.83846 1.93204 1.92935 1.90241 1.92927 0.00119 -3.14044 1.05508 3.14093 -1.05647 -0.00381 -3.13904 -3.11939 0.02857 0.00292 -3.13533 3.11698 -0.02127 0.06806 -3.06000 -3.04222 0.11290 1.45544 -2.70435 -0.67784 -1.48843 0.63496 2.66148 0.10738 -3.04886 3.05863 -0.09761 -0.00149 3.13753 3.13577 -0.00839 -0.00089 3.13710 -3.13870 -0.00071 3.13490 -0.00256 -3.13809 0.00346 1.08383 -1.00581 -3.08667 -1.05880 3.13474 1.05388 -3.07038 1.12317 -0.95769 -3.13322 -1.00335 1.01862 -1.00578 1.12409 -3.13712 1.03557 -3.11775 -1.09578 0.00321 -3.13608 3.13936 0.00007 3.13433 -0.01076 -0.00017 3.13792 -3.14137 -1.04259 1.04558 1.01207 3.11085 -1.08417 -1.01407 1.08471 -3.11030 -3.13897 0.00224 -0.00029 3.14092 0.00052 3.14080 -3.13752 0.00275 0.00063 -3.14105 -3.14058 0.00093 -0.00077 3.14090 -3.14104 0.00064 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 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 -0.00001 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 0.00001 -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 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00005 -0.00005 0.00002 0.00002 0.00005 0.00005 -0.00001 -0.00002 -0.00004 -0.00005 0.00023 0.00023 0.00023 -0.00006 -0.00005 -0.00006 -0.00014 -0.00012 0.00014 0.00015 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -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 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00000 -0.00000 0.00001 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 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00006 -0.00000 -0.00013 -0.00019 -0.00007 -0.00007 0.00013 0.00012 0.00000 0.00001 -0.00022 -0.00021 -0.00002 -0.00002 -0.00002 0.00005 0.00004 0.00004 -0.00002 -0.00003 -0.00008 -0.00009 -0.00001 0.00000 0.00001 0.00002 0.00005 0.00006 0.00003 0.00004 0.00008 0.00007 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00005 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00000 -0.00004 0.00006 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -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 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00004 -0.00002 -0.00018 -0.00024 -0.00004 -0.00005 0.00018 0.00017 -0.00000 -0.00000 -0.00026 -0.00026 0.00021 0.00021 0.00020 -0.00001 -0.00001 -0.00002 -0.00016 -0.00016 0.00006 0.00006 -0.00001 0.00002 0.00003 0.00005 0.00003 0.00004 0.00000 0.00001 0.00005 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00006 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00002 -0.00004 0.00003 0.00001 0.00005 0.00006 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 2.29977 2.54747 2.71478 2.32293 2.67449 2.63319 2.73976 2.76011 2.53808 1.93110 2.62609 2.56727 1.91833 2.47900 2.58603 2.89777 2.89484 2.07025 2.07288 2.06665 2.06184 2.65108 2.62901 2.89326 2.07033 2.07380 2.62193 2.63923 2.03724 2.63545 2.04664 2.06630 2.06875 2.06846 2.64344 2.04748 2.04742 2.06290 2.05642 2.06290 2.01856 1.89382 2.15519 2.23385 2.10635 2.11391 2.04676 1.93158 2.27283 2.07876 2.06804 1.98321 1.89352 1.88756 1.92100 1.91372 1.86053 1.97123 1.86740 1.88707 1.92659 1.92357 1.88505 1.86198 2.31526 2.10593 1.96739 1.90992 1.90620 1.91014 1.91338 1.85331 1.86684 2.28309 2.13325 1.87055 2.15625 2.25638 2.07742 2.20142 2.00425 2.04610 2.10654 2.13054 2.04407 2.11466 2.12446 1.94516 1.94017 1.93671 1.88100 1.88085 1.87710 2.12663 2.07263 2.08392 2.11039 2.08358 2.08922 2.13133 1.91890 2.23296 1.93200 1.83845 1.93204 1.92936 1.90242 1.92928 0.00118 -3.14046 1.05511 3.14096 -1.05644 -0.00377 -3.13906 -3.11956 0.02834 0.00287 -3.13538 3.11716 -0.02109 0.06806 -3.06000 -3.04248 0.11264 1.45565 -2.70414 -0.67763 -1.48844 0.63495 2.66146 0.10722 -3.04902 3.05869 -0.09755 -0.00150 3.13755 3.13580 -0.00834 -0.00085 3.13714 -3.13869 -0.00070 3.13495 -0.00252 -3.13811 0.00343 1.08381 -1.00584 -3.08668 -1.05882 3.13471 1.05387 -3.07040 1.12314 -0.95770 -3.13328 -1.00341 1.01855 -1.00583 1.12404 -3.13719 1.03551 -3.11781 -1.09584 0.00319 -3.13612 3.13940 0.00008 3.13438 -0.01070 -0.00019 3.13791 -3.14137 -1.04259 1.04558 1.01207 3.11085 -1.08417 -1.01406 1.08471 -3.11030 -3.13900 0.00221 -0.00029 3.14092 0.00053 3.14080 -3.13752 0.00275 0.00062 -3.14105 -3.14059 0.00093 -0.00077 3.14090 -3.14103 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000994 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.124214e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.217 1.3481 1.4366 1.2292 1.4153 1.3934 1.4498 1.4606 1.3431 1.0219 1.3897 1.3585 1.0151 1.3118 1.3685 1.5334 1.5319 1.0955 1.0969 1.0936 1.0911 1.4029 1.3912 1.5311 1.0956 1.0974 1.3875 1.3966 1.0781 1.3946 1.083 1.0934 1.0947 1.0946 1.3988 1.0835 1.0834 1.0916 1.0882 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6548 108.507 123.4843 127.9892 120.6835 121.1171 117.2708 110.672 130.222 119.1055 118.4895 113.6292 108.4903 108.1495 110.0656 109.6482 106.6005 112.9427 106.9934 108.1212 110.3862 110.2123 108.0059 106.6843 132.6543 120.6605 112.7227 109.4307 109.2175 109.4429 109.6284 106.1873 106.9616 130.8113 122.2269 107.1746 123.5437 129.2814 119.0285 126.1297 114.8366 117.233 120.6955 122.0711 117.1162 121.162 121.7219 111.4493 111.1632 110.965 107.7734 107.7648 107.5498 121.8471 118.7528 119.4001 120.9163 119.3799 119.7038 122.1169 109.9436 127.9395 110.6961 105.3357 110.6979 110.5437 109.0003 110.5393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 0.0682 -179.9339 60.4517 179.9623 -60.5314 -0.2183 -179.8535 -178.7277 1.6371 0.1672 -179.6411 178.5896 -1.2187 3.8997 -175.3251 -174.3066 6.4686 83.3906 -154.9479 -38.8371 -85.2808 36.3807 152.4915 6.1525 -174.6867 175.2463 -5.5928 -0.0855 179.7671 179.6664 -0.481 -0.0508 179.7427 -179.834 -0.0404 179.6167 -0.1467 -179.7993 0.1984 62.099 -57.6287 -176.8531 -60.665 179.6073 60.3829 -175.9196 64.3527 -54.8716 -179.52 -57.4877 58.3629 -57.6267 64.4057 -179.7438 59.3337 -178.6339 -62.7834 0.184 -179.6841 179.8721 0.004 179.5838 -0.6166 -0.01 179.7896 -179.987 -59.736 59.9074 57.9875 178.2384 -62.1181 -58.1018 62.1492 -178.2073 -179.8498 0.1281 -0.0165 179.9615 0.0298 179.9544 -179.7668 0.1577 0.0358 -179.9687 -179.942 0.0534 -0.044 179.9605 -179.9681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0363478448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.193377 0.000000 6.262462 2.235548 0.000000 2.275534 4.559818 4.118892 0.000000 2.269505 4.286198 4.994787 2.334710 0.000000 4.442702 4.127068 2.652709 2.193288 4.150396 0.000000 4.167209 2.200002 2.316507 2.361160 2.679456 2.395283 0.000000 3.535717 5.579097 6.764597 4.456682 2.480380 6.235959 4.580702 0.000000 2.815927 5.202325 6.271695 3.694924 1.446213 5.588491 3.974043 1.524803 0.000000 2.788565 5.673718 4.747689 1.403183 3.649263 2.227961 3.510672 5.629673 4.912491 0.000000 4.593876 4.727214 6.174116 4.856860 3.042758 6.209073 4.267449 1.524037 2.550798 6.126249 0.000000 4.127796 5.445426 4.017720 2.240319 4.553318 1.378429 3.513962 6.610305 5.934466 1.393879 6.849846 0.000000 3.574688 3.414815 2.739366 1.379670 2.852407 1.346321 1.302007 4.966771 4.286898 2.262209 4.958657 2.241631 0.000000 1.208578 4.992655 5.133818 1.432729 1.334807 3.591087 2.976224 3.275185 2.424646 2.495990 4.011503 3.619420 2.526579 0.000000 2.867250 7.026508 6.121136 2.559031 4.453124 3.543226 4.841392 6.188371 5.495023 1.385695 6.928023 2.412078 3.630371 3.143737 0.000000 5.201643 6.627747 4.926744 3.566312 5.897575 2.507010 4.829617 7.906764 7.251117 2.432449 8.175289 1.381192 3.592664 4.878694 2.836516 0.000000 5.666901 5.755256 7.164295 6.030425 4.450424 7.273457 5.481489 2.534782 3.905004 7.188345 1.521831 7.877835 6.125216 5.237528 7.913869 9.136173 0.000000 4.240687 7.966048 6.736242 3.740809 5.801554 4.084013 5.847698 7.544556 6.881042 2.369645 8.230034 2.728294 4.562725 4.510060 1.389174 2.415341 9.158091 0.000000 5.223019 7.803996 6.244949 4.133321 6.409045 3.697229 5.850649 8.300220 7.643174 2.761141 8.779465 2.361096 4.556265 5.218821 2.430989 1.386745 9.705720 1.390929 0.000000 5.519713 1.329527 1.218515 3.588629 3.969627 2.818098 1.361070 5.654216 5.161396 4.534725 5.050216 4.162001 2.292394 4.334926 5.914222 5.308481 6.128135 6.754569 6.510704 0.000000 7.594130 1.416452 2.633844 5.863712 5.699719 5.074766 3.516723 6.866206 6.566278 6.871736 5.865078 6.446462 4.620348 6.392831 8.248807 7.495781 6.724133 9.082773 8.763997 2.338422 0.000000 3.116981 6.036359 6.922356 4.242386 2.745349 6.074970 4.775841 1.093780 2.146696 5.236395 2.160510 6.275695 4.917680 3.096372 5.650426 7.491357 2.772954 6.960813 7.771803 5.913410 7.344104 0.000000 4.256931 6.487143 7.802385 5.455026 3.396749 7.301676 5.616447 1.094604 2.135741 6.588733 2.152589 7.634260 6.024016 4.182141 7.033133 8.916217 2.764275 8.396106 9.237045 6.664973 7.730477 1.750109 0.000000 3.760197 5.053457 6.400860 4.365892 2.055582 6.071929 4.199644 2.157976 1.092284 5.650286 2.791824 6.566603 4.742476 3.241674 6.325173 7.909759 4.203286 7.697940 8.391902 5.234029 6.340046 3.054224 2.487127 0.000000 2.512499 6.165459 7.059582 3.974746 2.072800 6.048746 4.745875 2.159146 1.089059 4.996059 3.485869 6.173124 4.829220 2.572790 5.318377 7.409922 4.689326 6.698206 7.616149 6.008480 7.547611 2.484988 2.433348 1.753208 0.000000 4.365564 3.853880 5.147159 4.153026 2.720036 5.260153 3.340085 2.156904 2.791397 5.421408 1.093578 5.992230 4.062123 3.589032 6.358822 7.310628 2.147762 7.601658 8.016786 4.066980 5.022315 2.520385 3.058942 3.124733 3.798448 0.000000 5.228648 4.541683 6.289391 5.380446 3.370310 6.638850 4.464429 2.150609 2.773584 6.729814 1.094811 7.399074 5.348156 4.550416 7.604079 8.760433 2.150354 8.925014 9.436889 5.107395 5.588759 3.060219 2.500482 2.566943 3.751711 1.747831 0.000000 3.142011 3.271435 4.134754 2.445872 1.018690 3.765114 1.847574 2.968378 2.146978 3.847637 3.022542 4.463496 2.420431 2.018927 4.889018 5.843282 4.458283 6.157190 6.559465 3.038755 4.683591 3.357986 3.930156 2.392471 2.976366 2.451636 3.190627 0.000000 2.310077 7.470826 6.841603 2.912396 4.298270 4.382615 5.273386 5.782331 5.102269 2.155226 6.723198 3.397554 4.192516 2.980966 1.076541 3.913001 7.685843 2.152082 3.406720 6.473086 8.771445 5.200997 6.512118 5.983869 4.743430 6.311964 7.417574 4.934512 0.000000 6.200328 6.781468 4.837947 4.389757 6.682381 2.845073 5.239191 8.712703 8.079385 3.414679 8.840931 2.153218 4.121947 5.770698 3.918021 1.081524 9.775264 3.402598 2.158337 5.453906 7.469313 8.337776 9.752115 8.678355 8.320504 7.909226 9.385632 6.497086 4.994518 0.000000 6.501926 5.544539 7.053164 6.556676 5.098914 7.522187 5.655997 3.485406 4.715583 7.733520 2.171875 8.264449 6.433809 5.937267 8.575988 9.512456 1.090076 9.776381 10.198216 6.068885 6.322330 3.777099 3.765233 4.886265 5.598672 2.487152 2.490529 4.905062 8.454974 10.053589 0.000000 6.180906 6.645109 8.159724 6.829880 5.053161 8.224761 6.390279 2.801220 4.222121 7.990140 2.171881 8.777979 7.031416 5.881999 8.622275 10.045071 1.091202 9.901298 10.543984 7.081872 7.603857 3.128077 2.583890 4.419855 4.866443 3.065567 2.517426 5.176311 8.284063 10.731454 1.759967 0.000000 5.462305 6.189860 7.307093 5.901820 4.638729 7.147834 5.654101 2.804368 4.231028 6.913566 2.170370 7.618714 6.100953 5.166099 7.536485 8.797774 1.091090 8.716256 9.283072 6.364767 7.192904 2.597354 3.129765 4.764732 4.899939 2.513044 3.066767 4.750415 7.301059 9.455692 1.759397 1.759313 0.000000 4.752143 9.002355 7.816297 4.661490 6.558903 5.163719 6.858268 8.151649 7.512208 3.349997 8.958889 3.809596 5.589373 5.237039 2.130979 3.387702 9.839002 1.081362 2.139895 7.810529 10.143679 7.504800 8.924779 8.363273 7.199278 8.408736 9.686114 7.019081 2.463565 4.288399 10.520129 10.520072 9.346470 0.000000 6.244577 8.745261 7.056272 5.212738 7.489702 4.618259 6.860312 9.357923 8.715380 3.842322 9.835305 3.347034 5.577936 6.292030 3.402005 2.136910 10.724604 2.143949 1.081336 7.433068 9.632672 8.798073 10.286649 9.467406 8.661231 9.062234 10.506157 7.633586 4.288686 2.482802 11.203327 11.569122 10.263950 2.457728 0.000000 8.028887 2.086188 2.662960 6.177150 6.203358 5.174146 3.912844 7.630606 7.152295 7.082762 6.749512 6.538113 4.889503 6.822373 8.459137 7.492733 7.709236 9.207041 8.794007 2.673829 1.090798 8.117955 8.500825 6.880810 8.068944 5.911830 6.441991 5.195083 9.044727 7.374844 7.361779 8.573823 8.177861 10.275263 9.611952 0.000000 8.086530 2.007391 3.690710 6.561552 6.033775 6.020833 4.205144 6.906192 6.692710 7.676495 5.792165 7.374994 5.415136 6.898649 9.033079 8.483602 6.574379 9.950884 9.717881 3.214047 1.087045 7.501805 7.663246 6.332114 7.712680 5.093246 5.347833 5.031362 9.469432 8.509449 6.081118 7.361686 7.175775 10.995574 10.618111 1.775717 0.000000 7.975580 2.086408 2.656903 6.166788 6.226274 5.165335 3.911544 7.277601 7.137819 7.068516 6.195905 6.525726 4.882767 6.800919 8.444052 7.480767 6.873219 9.192424 8.780654 2.670353 1.090834 7.637893 8.180669 7.036052 8.133275 5.279893 6.055636 5.238081 9.028220 7.364856 6.381161 7.817592 7.227662 10.259984 9.598940 1.770347 1.775573 0.000000 5.415896 3.902645 1.999504 3.148544 4.891428 1.011282 2.682168 6.919733 6.319994 3.218836 6.705974 2.165784 2.048014 4.498896 4.492658 2.930495 7.724136 4.881113 4.267091 2.583408 4.602998 6.822983 7.996582 6.707287 6.872536 5.695542 7.061413 4.344526 5.372858 2.891448 7.840893 8.717105 7.642368 5.959835 5.057056 4.597301 5.626917 4.590361 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3559866 0.2283218 0.1501355 -19.16981 -19.10954 -19.09810 -14.39570 -14.38282 -14.33488 -14.31023 -10.32342 -10.31528 -10.31497 -10.23457 -10.23323 -10.22581 -10.20496 -10.19358 -10.18657 -10.18651 -10.18237 -10.16616 -10.16422 -10.15659 -1.12791 -1.09261 -1.05787 -1.02879 -0.95450 -0.93845 -0.92802 -0.86946 -0.80206 -0.77460 -0.76938 -0.74451 -0.73413 -0.70170 -0.66216 -0.65049 -0.63597 -0.60743 -0.59971 -0.57574 -0.56258 -0.55335 -0.55089 -0.53046 -0.51605 -0.49612 -0.49059 -0.48462 -0.47180 -0.46488 -0.46018 -0.45548 -0.45130 -0.44006 -0.43613 -0.42553 -0.42477 -0.41659 -0.39283 -0.38786 -0.37678 -0.37454 -0.37025 -0.36914 -0.35456 -0.34164 -0.33622 -0.33181 -0.32929 -0.31364 -0.30911 -0.28970 -0.27870 -0.26859 -0.25591 -0.23356 -0.04375 -0.02230 -0.00488 -0.00410 0.00456 0.01014 0.01613 0.01782 0.02269 0.02605 0.03685 0.03843 0.04398 0.04567 0.04662 0.04941 0.05414 0.05862 0.06220 0.06628 0.07001 0.07282 0.07686 0.07920 0.08236 0.08564 0.09046 0.09508 0.09909 0.10391 0.11028 0.11266 0.11642 0.11701 0.12666 0.12918 0.13143 0.13584 0.13861 0.14109 0.14379 0.14627 0.15255 0.15347 0.15854 0.15955 0.16342 0.16511 0.16914 0.17092 0.17440 0.17833 0.18008 0.18174 0.18766 0.18923 0.19299 0.19403 0.19757 0.19878 0.20164 0.20431 0.20719 0.21244 0.21326 0.21535 0.21983 0.22449 0.22693 0.22921 0.23275 0.23341 0.23628 0.24483 0.24582 0.25166 0.25474 0.25614 0.25917 0.26218 0.26564 0.26690 0.26923 0.27108 0.27880 0.28307 0.28663 0.29260 0.29414 0.29605 0.29951 0.30571 0.30800 0.31343 0.31475 0.31637 0.31965 0.32295 0.32726 0.33021 0.33576 0.34301 0.34513 0.35261 0.35608 0.35748 0.36199 0.36604 0.38210 0.38882 0.40141 0.40190 0.41013 0.41657 0.42314 0.42762 0.43110 0.44003 0.44388 0.44743 0.45302 0.45885 0.46561 0.47076 0.48079 0.49523 0.50217 0.50910 0.51442 0.51971 0.52375 0.52961 0.53420 0.53828 0.54062 0.55002 0.55931 0.56453 0.57110 0.57497 0.57683 0.58422 0.58929 0.59612 0.60301 0.60593 0.61462 0.61625 0.63368 0.63777 0.64133 0.64488 0.65505 0.65680 0.66292 0.66833 0.66991 0.68164 0.69069 0.69430 0.69791 0.70398 0.71018 0.71200 0.71289 0.71908 0.72688 0.73643 0.73898 0.74272 0.75027 0.75469 0.75702 0.76817 0.76910 0.77627 0.77679 0.79606 0.79971 0.81735 0.82253 0.83494 0.84218 0.85576 0.85975 0.87112 0.88487 0.89181 0.90085 0.90308 0.91904 0.92366 0.93089 0.93540 0.95223 0.96003 0.96376 0.97492 0.98931 0.99251 0.99781 1.00198 1.01167 1.01554 1.01901 1.02632 1.03314 1.05796 1.06457 1.07144 1.07813 1.08126 1.08652 1.08826 1.10787 1.11630 1.12551 1.13064 1.14413 1.14926 1.15617 1.16371 1.16984 1.17629 1.18464 1.20818 1.22093 1.22784 1.25404 1.26149 1.28365 1.28838 1.29735 1.31050 1.31786 1.33785 1.35651 1.37050 1.37656 1.38361 1.39081 1.40672 1.41628 1.42694 1.44170 1.45336 1.46850 1.47202 1.50032 1.50492 1.51620 1.53089 1.53810 1.54524 1.54905 1.55100 1.55773 1.56161 1.56610 1.57022 1.57108 1.57647 1.59118 1.59625 1.61383 1.62226 1.62696 1.63128 1.64260 1.65785 1.66248 1.66893 1.67741 1.68883 1.69183 1.69348 1.70490 1.71221 1.71744 1.72655 1.73940 1.74061 1.74828 1.75531 1.76675 1.76978 1.79135 1.80705 1.81188 1.82743 1.83790 1.85151 1.86648 1.87528 1.87765 1.88157 1.89117 1.89995 1.90327 1.90428 1.92255 1.92411 1.94266 1.95554 1.96194 1.98869 1.99701 2.01085 2.02336 2.04435 2.05119 2.06479 2.07346 2.09227 2.10716 2.11096 2.11711 2.13388 2.13880 2.15863 2.18051 2.18850 2.20149 2.20752 2.20911 2.22581 2.23691 2.24490 2.27446 2.28358 2.31576 2.32603 2.33456 2.34776 2.36621 2.39619 2.39970 2.41221 2.42124 2.42636 2.43951 2.45014 2.46512 2.46921 2.49062 2.50252 2.51727 2.52763 2.53551 2.53817 2.54485 2.55149 2.56035 2.56779 2.59543 2.59877 2.61921 2.62112 2.63242 2.63649 2.64487 2.66329 2.67643 2.68340 2.69554 2.71569 2.72182 2.72444 2.72988 2.73981 2.74323 2.74663 2.76581 2.76844 2.78264 2.79346 2.80667 2.81419 2.81709 2.82795 2.82913 2.83410 2.85710 2.86363 2.86615 2.87300 2.88350 2.89376 2.90275 2.91772 2.93146 2.93680 2.94506 2.96113 2.97086 2.99921 3.01113 3.01820 3.02518 3.05199 3.05761 3.06839 3.07916 3.08154 3.13177 3.16301 3.22196 3.23852 3.26260 3.28367 3.33093 3.34706 3.37836 3.37945 3.38929 3.42242 3.43534 3.45821 3.48327 3.51726 3.54705 3.56706 3.58847 3.63458 3.66321 3.66444 3.68743 3.73565 3.77153 3.77390 3.79198 3.82124 3.82989 3.83498 3.85145 3.86469 3.88070 3.90093 3.91135 3.93167 3.95253 3.97731 3.98527 4.03868 4.04580 4.08622 4.11511 4.13319 4.14132 4.22076 4.23739 4.36815 4.48789 4.73066 4.80956 4.85176 4.92036 4.97280 4.98387 5.04921 5.09308 5.11394 5.19843 5.28753 5.35385 5.37173 5.47352 5.74552 5.84574 5.92102 23.62463 23.86164 23.87936 23.90021 23.91326 23.92234 23.93358 23.94291 23.96605 23.98309 23.98882 24.08802 24.11924 24.21209 35.53649 35.65789 35.72226 35.75155 49.93142 50.02659 50.07151 1-A. -0.1361 1.7430 0.1983 1.7595 -107.8882 -126.3460 -126.3541 0.1243 3.9185 0.2257 12.3079 -6.1499 -6.1580 0.1243 3.9185 0.2257 24.1302 55.4270 -10.0545 -33.9005 18.2081 5.2562 -16.3930 9.9414 -5.5673 -1.4569 -5538.4161 -3408.3562 -537.8996 -82.6844 128.6735 -180.5432 -22.4974 2.1186 12.5847 -1353.8080 -1124.1158 -656.4473 38.9372 31.0997 -0.7259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.266603 0.000000 6.322004 2.256161 0.000000 2.301145 4.607370 4.149318 0.000000 2.283089 4.339592 5.040213 2.354060 0.000000 4.492021 4.158102 2.660186 2.214788 4.187189 0.000000 4.212880 2.224527 2.335000 2.383845 2.706651 2.413125 0.000000 3.445242 5.800252 6.922630 4.454324 2.496175 6.295697 4.700226 0.000000 2.821776 5.282357 6.341211 3.725034 1.460588 5.640962 4.022611 1.533440 0.000000 2.824575 5.723733 4.773657 1.415281 3.682066 2.244277 3.538886 5.606791 4.952889 0.000000 4.499546 5.042310 6.386533 4.849380 3.064817 6.276371 4.425991 1.531879 2.565378 6.088448 0.000000 4.173954 5.488989 4.035672 2.260792 4.592968 1.389669 3.541558 6.625652 5.985128 1.402893 6.857185 0.000000 3.614219 3.446675 2.756097 1.393445 2.877116 1.358537 1.311821 5.028344 4.328698 2.279625 5.032213 2.260474 0.000000 1.216991 5.054233 5.182523 1.449789 1.343103 3.629778 3.011182 3.237409 2.437079 2.523680 3.971134 3.656570 2.555484 0.000000 2.891377 7.081550 6.152852 2.570353 4.482809 3.566435 4.873421 6.115883 5.526580 1.391212 6.832790 2.427784 3.652159 3.163422 0.000000 5.248772 6.676591 4.949962 3.591082 5.942246 2.525183 4.864288 7.911763 7.304898 2.443186 8.168687 1.387464 3.618624 4.918616 2.852331 0.000000 5.525450 6.152953 7.425255 5.993952 4.470956 7.328001 5.663419 2.550036 3.928360 7.096570 1.531051 7.843169 6.195130 5.171922 7.736963 9.073922 0.000000 4.271498 8.026099 6.771649 3.761166 5.839992 4.112017 5.887101 7.477938 6.920621 2.379979 8.137979 2.745949 4.592105 4.538609 1.396623 2.430304 8.973340 0.000000 5.263672 7.860051 6.275522 4.157461 6.452778 3.721741 5.889736 8.267532 7.691717 2.771790 8.725934 2.373594 4.585794 5.254888 2.443159 1.394623 9.572408 1.398843 0.000000 5.573098 1.348068 1.229229 3.614824 4.006470 2.828757 1.368476 5.817466 5.223345 4.561689 5.276588 4.184184 2.303521 4.377134 5.946362 5.337383 6.405885 6.792324 6.545768 0.000000 7.682290 1.436589 2.635808 5.916317 5.774969 5.094282 3.549869 7.132653 6.676083 6.918877 6.235997 6.478551 4.653086 6.468843 8.302047 7.528038 7.207849 9.135417 8.806230 2.357538 0.000000 2.958089 6.280652 7.090938 4.204697 2.742805 6.117602 4.900632 1.095529 2.148762 5.162313 2.167582 6.254337 4.967552 3.016570 5.504880 7.453088 2.782592 6.821764 7.680161 6.090048 7.635380 0.000000 4.178429 6.698709 7.955892 5.459376 3.415851 7.362593 5.728402 1.096923 2.145367 6.574056 2.163310 7.654311 6.085176 4.155344 6.969788 8.925458 2.789984 8.335691 9.209255 6.820762 7.994460 1.757860 0.000000 3.799596 5.059095 6.423961 4.402822 2.064703 6.112424 4.204701 2.171589 1.093621 5.710488 2.805846 6.624651 4.766117 3.270468 6.394821 7.977431 4.235213 7.776678 8.468672 5.241994 6.376949 3.062085 2.510440 0.000000 2.545975 6.204377 7.095510 4.003103 2.077278 6.087600 4.766912 2.167487 1.091077 5.043704 3.501463 6.221450 4.854952 2.592364 5.370643 7.464061 4.713499 6.756660 7.674632 6.035263 7.611800 2.484800 2.445109 1.767524 0.000000 4.262128 4.195463 5.371296 4.128195 2.722673 5.320213 3.509067 2.159526 2.790304 5.366657 1.095572 5.986800 4.129058 3.531329 6.249116 7.293118 2.158954 7.498063 7.952236 4.311997 5.407322 2.524029 3.065894 3.114307 3.798318 0.000000 5.182817 4.823030 6.488174 5.407078 3.409589 6.724788 4.611627 2.158156 2.794445 6.739230 1.097407 7.443348 5.433741 4.546921 7.571121 8.797038 2.162690 8.897044 9.439024 5.313687 5.927989 3.068158 2.505623 2.588680 3.774209 1.753547 0.000000 3.156893 3.319140 4.173601 2.456651 1.021893 3.791558 1.864262 3.040708 2.172617 3.871358 3.121070 4.493656 2.433824 2.026314 4.911977 5.879900 4.562083 6.189498 6.596191 3.068728 4.753833 3.419175 3.997174 2.390446 2.978207 2.540278 3.293471 0.000000 2.304198 7.508934 6.860329 2.902746 4.302764 4.394723 5.286414 5.659290 5.106591 2.151493 6.575460 3.407694 4.196885 2.972369 1.078061 3.930367 7.448274 2.170640 3.427271 6.489044 8.813138 4.991924 6.400622 6.036879 4.781354 6.151244 7.338252 4.933428 0.000000 6.248905 6.824344 4.856176 4.414477 6.726868 2.858872 5.270999 8.735440 8.134853 3.425713 8.857867 2.157120 4.145798 5.811442 3.935324 1.083036 9.746380 3.420146 2.169399 5.478971 7.490696 8.324849 9.777787 8.740931 8.371308 7.917771 9.439776 6.533728 5.013336 0.000000 6.366969 5.989744 7.341715 6.520222 5.122087 7.578335 5.848809 3.503121 4.740961 7.638229 2.182680 8.226020 6.506546 5.875453 8.394817 9.444409 1.093438 9.583954 10.056294 6.374811 6.873558 3.789585 3.792727 4.918109 5.625208 2.501599 2.506050 5.012965 8.215363 10.020620 0.000000 6.048804 7.020018 8.410829 6.804639 5.080565 8.284500 6.564714 2.815150 4.249953 7.912096 2.180089 8.753855 7.104717 5.827408 8.459215 9.993041 1.094736 9.728347 10.421727 7.345557 8.069648 3.136106 2.609269 4.463553 4.896400 3.076752 2.528109 5.280724 8.060119 10.710761 1.767724 0.000000 5.271059 6.597126 7.571904 5.827888 4.639151 7.178211 5.832648 2.813403 4.242616 6.767924 2.177491 7.540601 6.152283 5.064199 7.286753 8.684250 1.094583 8.454242 9.082842 6.647125 7.688505 2.600066 3.153065 4.785109 4.910646 2.521200 3.078198 4.838396 6.984507 9.382696 1.767503 1.766128 0.000000 4.778945 9.064816 7.853862 4.682611 6.597057 5.193839 6.899422 8.062216 7.548767 3.362686 8.839219 3.829353 5.620452 5.263905 2.140160 3.404317 9.610340 1.083478 2.149123 7.850409 10.199488 7.333891 8.840351 8.447650 7.261372 8.279918 9.637036 7.051788 2.490496 4.308262 10.282328 10.301365 9.031244 0.000000 6.286098 8.802255 7.087793 5.239093 7.535563 4.644193 6.901468 9.322196 8.765406 3.855087 9.777037 3.360736 5.609661 6.329791 3.416006 2.145094 10.579497 2.152349 1.083449 7.469765 9.673065 8.701961 10.254707 9.547755 8.721926 8.994739 10.505463 7.672838 4.314131 2.495723 11.047896 11.433761 10.049090 2.467595 0.000000 8.071264 2.089002 2.631171 6.188752 6.248864 5.151833 3.913222 7.862079 7.233956 7.085208 7.100031 6.525828 4.883224 6.858075 8.467121 7.480764 8.164195 9.213749 8.790930 2.661676 1.091641 8.355229 8.732368 6.912710 8.089874 6.270342 6.788915 5.243106 9.042282 7.354164 7.893904 9.017545 8.626570 10.284668 9.607426 0.000000 8.187043 2.018639 3.694635 6.623333 6.120221 6.046524 4.242305 7.211203 6.818208 7.733686 6.218331 7.414893 5.454218 6.985600 9.097326 8.522746 7.140342 10.013533 9.768246 3.233514 1.088211 7.835278 7.969553 6.376540 7.790423 5.524986 5.740302 5.111560 9.523018 8.535878 6.731985 7.911553 7.751866 11.062150 10.665983 1.791543 0.000000 8.039527 2.089027 2.631415 6.186608 6.270970 5.150935 3.914268 7.513003 7.221342 7.080821 6.512723 6.522681 4.882955 6.848595 8.462014 7.477887 7.313052 9.208970 8.787039 2.662270 1.091643 7.911607 8.417556 7.040101 8.185222 5.606841 6.322761 5.271955 9.035934 7.352510 6.880191 8.241129 7.698196 10.279347 9.603646 1.777449 1.791498 0.000000 5.465360 3.912005 1.987538 3.169444 4.921338 1.015136 2.685946 6.995872 6.367248 3.241283 6.799052 2.187146 2.053720 4.535116 4.524534 2.964791 7.820394 4.921853 4.307331 2.575775 4.595555 6.892376 8.072050 6.731927 6.901918 5.786638 7.163226 4.363018 5.392297 2.924157 7.943482 8.814599 7.724798 6.002898 5.100349 4.551802 5.623341 4.551415 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317584 0.2313182 0.1487241 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.43D-07 NBFU= 568 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 -5.35340582e-02 6.85761079e-01 7.80154006e-02 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005922007 -0.015010700 -0.001821934 0.012873348 -0.005415852 0.003260207 -0.009214973 0.014432987 -0.003814565 -0.000144214 -0.003590774 0.000520647 0.004671121 0.003166044 0.002943974 -0.003452414 0.010690145 -0.001819803 0.007447698 -0.003425556 0.001947946 0.000320437 -0.002412399 -0.001261919 0.003279449 -0.005597746 0.004598020 -0.003350816 -0.003415930 -0.000305335 0.000298462 0.002292743 0.000313004 -0.004528796 0.002250915 -0.001371138 0.003359308 0.000954242 0.000707768 0.002076142 0.003022815 0.000858684 0.000391497 -0.006083906 0.000769370 -0.001800301 0.005209933 -0.000915011 0.001894883 0.000082840 -0.002581338 -0.003882413 -0.003768237 -0.000449217 -0.005302376 0.001463374 -0.001314035 -0.003542440 -0.007812205 0.000685462 0.006952292 0.011053669 0.000160317 -0.001396273 0.000135189 -0.000953782 0.001059434 -0.001331560 0.000455118 0.001350660 0.000941737 0.000872800 -0.002012262 -0.000554931 -0.000282719 -0.001183989 0.000934669 -0.000004321 0.000950501 0.000369169 0.001629898 -0.000271481 0.002555640 -0.000639125 0.001958043 -0.000414087 0.000406553 0.000316993 0.001297206 -0.000049759 0.001391791 0.001800342 -0.000791988 0.001323877 -0.001978642 0.000565251 -0.001719041 -0.000648345 -0.001606694 -0.001084102 -0.001169809 -0.000111009 -0.001493625 0.000371622 -0.000379413 -0.002436475 -0.000657820 0.000887348 0.001338478 -0.001158968 0.000438536 -0.001913504 -0.000972856 -0.001576705 0.001397090 0.002395042 0.000028906 0.015010700 0.003756592 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.399115484596 -989.399116041131 -0.000000556535 -989.399116042113 -0.000000000982 -989.399116046771 -0.000000004658 -989.399116046965 -0.000000000194 -989.399116047185 -0.000000000221 -989.399116047204 -0.000000000019 -989.399116047 7 9.853593245236e+02 -5.683169480446e+03 2.020594475822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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) PT32417.200S Tue Mar 15 21:45:28 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.339673 -0.065966 -0.322891 -0.216667 -0.217076 -0.278172 -0.611082 -0.027527 -0.292882 1.103702 -0.153153 0.374861 0.412478 -0.023825 -0.573490 -0.688670 -0.575869 -0.441958 -0.190978 0.119918 -0.094024 0.157688 0.133131 0.151886 0.180252 0.157892 0.134980 0.397342 0.167463 0.118520 0.137024 0.131114 0.135075 0.130182 0.129196 0.155123 0.155255 0.155522 0.375298 -0.00000 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33805 -14.31470 -10.32656 -10.31933 -10.31928 -10.23821 -10.23648 -10.22655 -10.20862 -10.19646 -10.18965 -10.18919 -10.18575 -10.16800 -10.16641 -10.15867 -1.11782 -1.08517 -1.05253 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73082 -0.69736 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57492 -0.55920 -0.55034 -0.54878 -0.52709 -0.51033 -0.49297 -0.48662 -0.48261 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42596 -0.42287 -0.41460 -0.39252 -0.38826 -0.37537 -0.37485 -0.37117 -0.37004 -0.35334 -0.34121 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29116 -0.27991 -0.26965 -0.25629 -0.23411 -0.04704 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03750 0.04111 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06880 0.07197 0.07572 0.07787 0.08042 0.08316 0.08935 0.09534 0.09802 0.10240 0.11018 0.11290 0.11392 0.11652 0.12517 0.12714 0.12991 0.13427 0.13663 0.13895 0.14318 0.14349 0.14989 0.15070 0.15591 0.15776 0.16037 0.16375 0.16819 0.16847 0.17195 0.17410 0.17779 0.17943 0.18595 0.18821 0.19127 0.19338 0.19634 0.19691 0.19953 0.20305 0.20439 0.20823 0.21103 0.21232 0.21673 0.22192 0.22346 0.22705 0.22993 0.23251 0.23344 0.24188 0.24348 0.24804 0.25074 0.25420 0.25691 0.25847 0.26232 0.26481 0.26570 0.26769 0.27711 0.27987 0.28390 0.28819 0.29137 0.29252 0.29837 0.30093 0.30476 0.30926 0.31286 0.31346 0.31905 0.32262 0.32679 0.32935 0.33299 0.33990 0.34208 0.34721 0.35138 0.35676 0.35830 0.36331 0.37396 0.38569 0.39743 0.39985 0.40374 0.41132 0.41933 0.42608 0.42712 0.43464 0.44038 0.44537 0.44925 0.45610 0.46430 0.46933 0.47852 0.48914 0.49711 0.50583 0.51496 0.51817 0.51878 0.52930 0.53162 0.53648 0.53725 0.54571 0.55540 0.56332 0.56838 0.57233 0.57297 0.57764 0.58666 0.59114 0.60083 0.60460 0.60953 0.61512 0.63187 0.63284 0.64149 0.64195 0.64810 0.65437 0.65988 0.66432 0.66745 0.67907 0.68649 0.69075 0.69656 0.69962 0.70278 0.70839 0.71081 0.71777 0.72479 0.72791 0.73682 0.73988 0.74696 0.75127 0.75273 0.76267 0.76729 0.77255 0.77616 0.79202 0.79599 0.81403 0.82485 0.83253 0.84218 0.85644 0.85862 0.86654 0.88394 0.88979 0.89948 0.90383 0.91925 0.91995 0.92776 0.93399 0.95103 0.95622 0.96815 0.97635 0.98533 0.99024 0.99832 0.99970 1.00719 1.01509 1.01589 1.02517 1.03453 1.05295 1.06065 1.06884 1.07484 1.07819 1.08425 1.09095 1.10634 1.11693 1.12399 1.12416 1.13873 1.14538 1.15402 1.16225 1.16749 1.17498 1.18371 1.20686 1.21798 1.23087 1.25512 1.25746 1.27995 1.28631 1.29429 1.30527 1.31475 1.33349 1.34887 1.36759 1.37087 1.37574 1.38704 1.40244 1.41701 1.42623 1.43414 1.45105 1.46562 1.46684 1.49280 1.50473 1.50798 1.52053 1.52990 1.53693 1.54355 1.54779 1.54833 1.55601 1.55957 1.56716 1.56871 1.57224 1.58521 1.58765 1.60446 1.61313 1.62287 1.62638 1.63570 1.64919 1.65371 1.66186 1.67044 1.67907 1.68301 1.69305 1.70177 1.70561 1.71303 1.72423 1.73266 1.73757 1.73969 1.74807 1.75963 1.76716 1.78351 1.79750 1.80603 1.81766 1.83218 1.84279 1.86127 1.86831 1.87097 1.87444 1.88567 1.89173 1.89393 1.89760 1.91487 1.91728 1.93525 1.94512 1.95112 1.97887 1.98542 2.00578 2.01302 2.02617 2.03892 2.05406 2.06854 2.08827 2.09984 2.10496 2.10799 2.12259 2.12691 2.14996 2.17227 2.18002 2.19350 2.19956 2.20336 2.21780 2.22728 2.23867 2.26920 2.27644 2.30940 2.31831 2.32657 2.33945 2.36062 2.38765 2.39392 2.40458 2.41847 2.42247 2.43218 2.44178 2.46084 2.46906 2.48272 2.49359 2.51474 2.52071 2.52839 2.53237 2.53711 2.54277 2.54466 2.56065 2.58067 2.59044 2.60669 2.61108 2.62180 2.63185 2.63885 2.65778 2.67046 2.67490 2.69190 2.70323 2.71290 2.71754 2.72176 2.72694 2.73411 2.74140 2.75938 2.76297 2.77427 2.78736 2.79279 2.80811 2.81103 2.81454 2.82076 2.82685 2.84505 2.85407 2.85813 2.86516 2.87384 2.88516 2.89167 2.90995 2.91683 2.92754 2.93437 2.95084 2.95730 2.98443 2.99878 3.00370 3.00641 3.03454 3.04289 3.04810 3.06278 3.07167 3.11620 3.14162 3.20247 3.21803 3.24779 3.26062 3.31236 3.32133 3.35803 3.36132 3.36871 3.40501 3.41853 3.43972 3.46515 3.49456 3.52715 3.54629 3.56757 3.61409 3.63637 3.64373 3.67161 3.71361 3.75418 3.76981 3.78532 3.81160 3.82330 3.82430 3.84655 3.85963 3.87430 3.89359 3.89529 3.92341 3.94421 3.96477 3.97037 4.03013 4.04073 4.06412 4.09628 4.12093 4.12896 4.21359 4.21815 4.34871 4.46832 4.70387 4.78092 4.83627 4.89451 4.95113 4.98187 5.04535 5.08887 5.09312 5.17480 5.27522 5.33740 5.34758 5.44522 5.71354 5.83295 5.89758 23.61636 23.82337 23.85727 23.87473 23.88668 23.90730 23.91205 23.92898 23.94563 23.96222 23.97654 24.05754 24.09270 24.18105 35.52120 35.64040 35.69784 35.72886 49.92571 50.01187 50.06035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.335071 -0.082805 -0.320835 -0.194541 -0.237592 -0.289277 -0.587605 -0.043261 -0.268207 1.075762 -0.152063 0.381086 0.360786 -0.023646 -0.546690 -0.673827 -0.580961 -0.442781 -0.187463 0.108281 -0.083863 0.160300 0.133519 0.152098 0.178491 0.155564 0.134052 0.402722 0.170904 0.120637 0.137779 0.132240 0.135666 0.132366 0.131161 0.156518 0.156240 0.157072 0.377245 -0.00000 -1.04793647e-03 6.41159741e-01 1.41464713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0027 1.6297 0.3596 1.6689 -107.9613 -125.7233 -126.7843 -0.7578 4.1799 -0.1799 12.1950 -5.5670 -6.6280 -0.7578 4.1799 -0.1799 25.6069 65.0188 -10.3153 -33.2241 12.1956 6.1539 -16.2668 11.5637 -4.1136 -2.8053 -5401.7059 -3557.7284 -600.0785 -66.0746 138.5610 -219.1688 -28.8858 3.1150 18.4946 -1379.4435 -1105.6411 -707.0595 41.7893 26.2088 4.0717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.399116 5.443E-9 6.032E-6 8.7243907,-4.0026107,-4.72178,-1.5257294,3.4930422,-0.2385801 C01 [X(C14H18N4O3)] 0.0890553 0.647099 -0.0665672 -0.000000255 0.000014723 0.000001006 -0.000004710 0.000009078 -0.000002279 -0.000011521 0.000017215 -0.000004874 -0.000003232 0.000023503 -0.000018020 -0.000003926 0.000003694 0.000000229 -0.000011055 0.000003275 -0.000004914 0.000001356 -0.000001182 -0.000001616 -0.000000734 -0.000004730 -0.000000299 -0.000000271 0.000000638 0.000003056 -0.000010148 -0.000002147 0.000006250 0.000001944 0.000000618 -0.000003310 0.000002212 -0.000002584 0.000002992 -0.000000544 -0.000010105 0.000006030 0.000010017 -0.000028771 0.000008186 0.000004678 0.000003333 -0.000002051 -0.000000024 -0.000004119 -0.000001044 0.000000843 0.000000930 0.000001528 -0.000001275 0.000001643 -0.000000805 0.000002637 0.000000296 -0.000000435 0.000018765 -0.000019959 0.000008453 0.000002500 -0.000008745 0.000001277 0.000000682 0.000001655 0.000000992 -0.000001055 0.000001814 0.000002401 0.000000186 -0.000001127 -0.000000857 -0.000000316 -0.000001494 0.000000881 -0.000000000 -0.000000241 0.000000350 -0.000000464 -0.000000463 0.000000310 -0.000002221 -0.000000622 -0.000003542 0.000000971 0.000000113 0.000000161 0.000001963 0.000000564 -0.000000184 -0.000000130 -0.000000649 0.000000363 -0.000000214 -0.000000238 0.000000568 0.000000132 -0.000000347 0.000001144 0.000000143 0.000001026 -0.000000375 0.000000572 -0.000001004 -0.000000196 -0.000000503 0.000001750 -0.000001411 0.000000009 0.000001208 -0.000000249 -0.000000481 0.000001645 0.000000031 0.000003471 -0.000000194 0.000000253 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GARGANTILLA PAULAPLA Optimization benomyl CONF16 gas EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization benomyl CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 2 2 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 1 5.6000000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas/CONF16/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.217 1.3481 1.4366 1.2292 1.4153 1.3934 1.4498 1.4606 1.3431 1.0219 1.3897 1.3585 1.0151 1.3118 1.3685 1.5334 1.5319 1.0955 1.0969 1.0936 1.0911 1.4029 1.3912 1.5311 1.0956 1.0974 1.3875 1.3966 1.0781 1.3946 1.083 1.0934 1.0947 1.0946 1.3988 1.0835 1.0834 1.0916 1.0882 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6548 108.507 123.4843 127.9892 120.6835 121.1171 117.2708 110.672 130.222 119.1055 118.4895 113.6292 108.4903 108.1495 110.0656 109.6482 106.6005 112.9427 106.9934 108.1212 110.3862 110.2123 108.0059 106.6843 132.6543 120.6605 112.7227 109.4307 109.2175 109.4429 109.6284 106.1873 106.9616 130.8113 122.2269 107.1746 123.5437 129.2814 119.0285 126.1297 114.8366 117.233 120.6955 122.0711 117.1162 121.162 121.7219 111.4493 111.1632 110.965 107.7734 107.7648 107.5498 121.8471 118.7528 119.4001 120.9163 119.3799 119.7038 122.1169 109.9436 127.9395 110.6961 105.3357 110.6979 110.5437 109.0003 110.5393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 0.0682 -179.9339 60.4517 179.9623 -60.5314 -0.2183 -179.8535 -178.7277 1.6371 0.1672 -179.6411 178.5896 -1.2187 3.8997 -175.3251 -174.3066 6.4686 83.3906 -154.9479 -38.8371 -85.2808 36.3807 152.4915 6.1525 -174.6867 175.2463 -5.5928 -0.0855 179.7671 179.6664 -0.481 -0.0508 179.7427 -179.834 -0.0404 179.6167 -0.1467 -179.7993 0.1984 62.099 -57.6287 -176.8531 -60.665 179.6073 60.3829 -175.9196 64.3527 -54.8716 -179.52 -57.4877 58.3629 -57.6267 64.4057 -179.7438 59.3337 -178.6339 -62.7834 0.184 -179.6841 179.8721 0.004 179.5838 -0.6166 -0.01 179.7896 -179.987 -59.736 59.9074 57.9875 178.2384 -62.1181 -58.1018 62.1492 -178.2073 -179.8498 0.1281 -0.0165 179.9615 0.0298 179.9544 -179.7668 0.1577 0.0358 -179.9687 -179.942 0.0534 -0.044 179.9605 -179.9681 0.0364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00229 0.00259 0.00284 0.00314 0.00361 0.00447 0.00503 0.01081 0.01227 0.01335 0.01578 0.01646 0.01708 0.01827 0.01931 0.02027 0.02408 0.02729 0.02965 0.02981 0.03382 0.03423 0.03758 0.03867 0.03896 0.03988 0.04348 0.04562 0.04597 0.04815 0.04920 0.05610 0.07089 0.07385 0.08334 0.08337 0.08462 0.09597 0.09951 0.10877 0.10989 0.11953 0.12012 0.12044 0.12132 0.12248 0.12563 0.12839 0.13665 0.13792 0.15973 0.16346 0.17335 0.18651 0.18679 0.18756 0.19329 0.19347 0.19633 0.21751 0.22084 0.22347 0.23362 0.23427 0.23892 0.24651 0.25082 0.27064 0.27564 0.28251 0.29017 0.31061 0.31132 0.32085 0.32418 0.32715 0.32865 0.32963 0.33050 0.33157 0.33392 0.33501 0.33504 0.33757 0.34071 0.34497 0.35508 0.35648 0.35882 0.35933 0.36193 0.36803 0.37518 0.39344 0.39482 0.40433 0.41044 0.41957 0.44921 0.46060 0.46501 0.48348 0.50393 0.50777 0.51228 0.54440 0.75512 0.81131 0.83602 0.90006 Angle between quadratic step and forces= 75.31 degrees. 1 2 0.00049423 0.00000011 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.29978 2.54748 2.71476 2.32291 2.67449 2.63323 2.73970 2.76011 2.53810 1.93110 2.62609 2.56726 1.91833 2.47898 2.58605 2.89778 2.89483 2.07025 2.07288 2.06664 2.06184 2.65108 2.62901 2.89327 2.07033 2.07380 2.62193 2.63924 2.03724 2.63545 2.04664 2.06630 2.06875 2.06846 2.64343 2.04748 2.04742 2.06290 2.05642 2.06291 2.01856 1.89381 2.15521 2.23383 2.10632 2.11389 2.04676 1.93159 2.27280 2.07878 2.06803 1.98320 1.89351 1.88756 1.92101 1.91372 1.86053 1.97122 1.86739 1.88707 1.92660 1.92357 1.88506 1.86199 2.31525 2.10592 1.96738 1.90993 1.90620 1.91014 1.91338 1.85332 1.86683 2.28309 2.13326 1.87055 2.15624 2.25639 2.07744 2.20138 2.00428 2.04610 2.10653 2.13054 2.04406 2.11468 2.12445 1.94516 1.94016 1.93670 1.88100 1.88085 1.87710 2.12663 2.07263 2.08392 2.11039 2.08357 2.08922 2.13134 1.91888 2.23297 1.93201 1.83846 1.93204 1.92935 1.90241 1.92927 0.00119 -3.14044 1.05508 3.14093 -1.05647 -0.00381 -3.13904 -3.11939 0.02857 0.00292 -3.13533 3.11698 -0.02127 0.06806 -3.06000 -3.04222 0.11290 1.45544 -2.70435 -0.67784 -1.48843 0.63496 2.66148 0.10738 -3.04886 3.05863 -0.09761 -0.00149 3.13753 3.13577 -0.00839 -0.00089 3.13710 -3.13870 -0.00071 3.13490 -0.00256 -3.13809 0.00346 1.08383 -1.00581 -3.08667 -1.05880 3.13474 1.05388 -3.07038 1.12317 -0.95769 -3.13322 -1.00335 1.01862 -1.00578 1.12409 -3.13712 1.03557 -3.11775 -1.09578 0.00321 -3.13608 3.13936 0.00007 3.13433 -0.01076 -0.00017 3.13792 -3.14137 -1.04259 1.04558 1.01207 3.11085 -1.08417 -1.01407 1.08471 -3.11030 -3.13897 0.00224 -0.00029 3.14092 0.00052 3.14080 -3.13752 0.00275 0.00063 -3.14105 -3.14058 0.00093 -0.00077 3.14090 -3.14104 0.00064 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 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 -0.00001 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 0.00001 -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 -0.00003 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00009 -0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -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 -0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00005 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00000 -0.00002 -0.00002 -0.00006 -0.00005 -0.00004 0.00007 -0.00010 -0.00056 -0.00072 -0.00007 -0.00005 0.00059 0.00062 0.00006 0.00004 -0.00069 -0.00071 0.00026 0.00025 0.00026 -0.00011 -0.00012 -0.00011 -0.00020 -0.00018 0.00015 0.00018 -0.00000 0.00008 0.00006 0.00014 0.00005 0.00002 -0.00001 -0.00004 0.00010 0.00013 -0.00007 -0.00008 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 -0.00004 -0.00011 0.00010 0.00003 0.00014 0.00018 -0.00005 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00009 -0.00008 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00009 -0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -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 -0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00005 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00000 -0.00002 -0.00002 -0.00006 -0.00005 -0.00004 0.00007 -0.00010 -0.00056 -0.00072 -0.00007 -0.00005 0.00059 0.00062 0.00006 0.00004 -0.00069 -0.00071 0.00026 0.00025 0.00026 -0.00011 -0.00012 -0.00011 -0.00020 -0.00018 0.00015 0.00018 -0.00000 0.00008 0.00006 0.00014 0.00005 0.00002 -0.00001 -0.00004 0.00010 0.00013 -0.00007 -0.00008 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 -0.00004 -0.00011 0.00010 0.00003 0.00014 0.00018 -0.00005 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00009 -0.00008 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 0.00001 0.00000 2.29975 2.54746 2.71474 2.32294 2.67449 2.63319 2.73979 2.76011 2.53807 1.93110 2.62609 2.56728 1.91833 2.47900 2.58604 2.89778 2.89484 2.07024 2.07288 2.06664 2.06184 2.65108 2.62900 2.89326 2.07033 2.07380 2.62192 2.63924 2.03724 2.63545 2.04664 2.06630 2.06875 2.06846 2.64342 2.04747 2.04742 2.06290 2.05642 2.06291 2.01858 1.89382 2.15519 2.23385 2.10635 2.11393 2.04675 1.93158 2.27285 2.07875 2.06803 1.98321 1.89352 1.88754 1.92100 1.91372 1.86055 1.97123 1.86740 1.88708 1.92658 1.92356 1.88506 1.86198 2.31526 2.10593 1.96739 1.90992 1.90620 1.91014 1.91338 1.85332 1.86684 2.28309 2.13326 1.87055 2.15625 2.25638 2.07741 2.20143 2.00425 2.04610 2.10653 2.13055 2.04407 2.11466 2.12446 1.94516 1.94016 1.93670 1.88100 1.88085 1.87710 2.12663 2.07263 2.08392 2.11039 2.08358 2.08922 2.13132 1.91891 2.23296 1.93202 1.83847 1.93205 1.92935 1.90238 1.92927 0.00117 -3.14046 1.05502 3.14089 -1.05651 -0.00374 -3.13913 -3.11994 0.02785 0.00285 -3.13538 3.11757 -0.02065 0.06813 -3.05996 -3.04291 0.11218 1.45570 -2.70410 -0.67758 -1.48854 0.63485 2.66137 0.10718 -3.04904 3.05878 -0.09743 -0.00149 3.13761 3.13583 -0.00825 -0.00084 3.13712 -3.13871 -0.00074 3.13500 -0.00243 -3.13816 0.00338 1.08382 -1.00583 -3.08667 -1.05881 3.13473 1.05388 -3.07040 1.12314 -0.95770 -3.13328 -1.00341 1.01856 -1.00583 1.12404 -3.13718 1.03553 -3.11778 -1.09581 0.00317 -3.13619 3.13946 0.00010 3.13447 -0.01058 -0.00022 3.13791 -3.14140 -1.04262 1.04555 1.01204 3.11082 -1.08419 -1.01410 1.08468 -3.11034 -3.13906 0.00216 -0.00028 3.14093 0.00055 3.14082 -3.13753 0.00274 0.00061 -3.14106 -3.14061 0.00091 -0.00077 3.14090 -3.14103 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.002299 0.000494 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.114365e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1687.8527697279 39 39 39 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 -0.0362056746 0.000000 6.266603 0.000000 6.322004 2.256161 0.000000 2.301145 4.607370 4.149318 0.000000 2.283089 4.339592 5.040213 2.354060 0.000000 4.492021 4.158102 2.660186 2.214788 4.187189 0.000000 4.212880 2.224527 2.335000 2.383845 2.706651 2.413125 0.000000 3.445242 5.800252 6.922630 4.454324 2.496175 6.295697 4.700226 0.000000 2.821776 5.282357 6.341211 3.725034 1.460588 5.640962 4.022611 1.533440 0.000000 2.824575 5.723733 4.773657 1.415281 3.682066 2.244277 3.538886 5.606791 4.952889 0.000000 4.499546 5.042310 6.386533 4.849380 3.064817 6.276371 4.425991 1.531879 2.565378 6.088448 0.000000 4.173954 5.488989 4.035672 2.260792 4.592968 1.389669 3.541558 6.625652 5.985128 1.402893 6.857185 0.000000 3.614219 3.446675 2.756097 1.393445 2.877116 1.358537 1.311821 5.028344 4.328698 2.279625 5.032213 2.260474 0.000000 1.216991 5.054233 5.182523 1.449789 1.343103 3.629778 3.011182 3.237409 2.437079 2.523680 3.971134 3.656570 2.555484 0.000000 2.891377 7.081550 6.152852 2.570353 4.482809 3.566435 4.873421 6.115883 5.526580 1.391212 6.832790 2.427784 3.652159 3.163422 0.000000 5.248772 6.676591 4.949962 3.591082 5.942246 2.525183 4.864288 7.911763 7.304898 2.443186 8.168687 1.387464 3.618624 4.918616 2.852331 0.000000 5.525450 6.152953 7.425255 5.993952 4.470956 7.328001 5.663419 2.550036 3.928360 7.096570 1.531051 7.843169 6.195130 5.171922 7.736963 9.073922 0.000000 4.271498 8.026099 6.771649 3.761166 5.839992 4.112017 5.887101 7.477938 6.920621 2.379979 8.137979 2.745949 4.592105 4.538609 1.396623 2.430304 8.973340 0.000000 5.263672 7.860051 6.275522 4.157461 6.452778 3.721741 5.889736 8.267532 7.691717 2.771790 8.725934 2.373594 4.585794 5.254888 2.443159 1.394623 9.572408 1.398843 0.000000 5.573098 1.348068 1.229229 3.614824 4.006470 2.828757 1.368476 5.817466 5.223345 4.561689 5.276588 4.184184 2.303521 4.377134 5.946362 5.337383 6.405885 6.792324 6.545768 0.000000 7.682290 1.436589 2.635808 5.916317 5.774969 5.094282 3.549869 7.132653 6.676083 6.918877 6.235997 6.478551 4.653086 6.468843 8.302047 7.528038 7.207849 9.135417 8.806230 2.357538 0.000000 2.958089 6.280652 7.090938 4.204697 2.742805 6.117602 4.900632 1.095529 2.148762 5.162313 2.167582 6.254337 4.967552 3.016570 5.504880 7.453088 2.782592 6.821764 7.680161 6.090048 7.635380 0.000000 4.178429 6.698709 7.955892 5.459376 3.415851 7.362593 5.728402 1.096923 2.145367 6.574056 2.163310 7.654311 6.085176 4.155344 6.969788 8.925458 2.789984 8.335691 9.209255 6.820762 7.994460 1.757860 0.000000 3.799596 5.059095 6.423961 4.402822 2.064703 6.112424 4.204701 2.171589 1.093621 5.710488 2.805846 6.624651 4.766117 3.270468 6.394821 7.977431 4.235213 7.776678 8.468672 5.241994 6.376949 3.062085 2.510440 0.000000 2.545975 6.204377 7.095510 4.003103 2.077278 6.087600 4.766912 2.167487 1.091077 5.043704 3.501463 6.221450 4.854952 2.592364 5.370643 7.464061 4.713499 6.756660 7.674632 6.035263 7.611800 2.484800 2.445109 1.767524 0.000000 4.262128 4.195463 5.371296 4.128195 2.722673 5.320213 3.509067 2.159526 2.790304 5.366657 1.095572 5.986800 4.129058 3.531329 6.249116 7.293118 2.158954 7.498063 7.952236 4.311997 5.407322 2.524029 3.065894 3.114307 3.798318 0.000000 5.182817 4.823030 6.488174 5.407078 3.409589 6.724788 4.611627 2.158156 2.794445 6.739230 1.097407 7.443348 5.433741 4.546921 7.571121 8.797038 2.162690 8.897044 9.439024 5.313687 5.927989 3.068158 2.505623 2.588680 3.774209 1.753547 0.000000 3.156893 3.319140 4.173601 2.456651 1.021893 3.791558 1.864262 3.040708 2.172617 3.871358 3.121070 4.493656 2.433824 2.026314 4.911977 5.879900 4.562083 6.189498 6.596191 3.068728 4.753833 3.419175 3.997174 2.390446 2.978207 2.540278 3.293471 0.000000 2.304198 7.508934 6.860329 2.902746 4.302764 4.394723 5.286414 5.659290 5.106591 2.151493 6.575460 3.407694 4.196885 2.972369 1.078061 3.930367 7.448274 2.170640 3.427271 6.489044 8.813138 4.991924 6.400622 6.036879 4.781354 6.151244 7.338252 4.933428 0.000000 6.248905 6.824344 4.856176 4.414477 6.726868 2.858872 5.270999 8.735440 8.134853 3.425713 8.857867 2.157120 4.145798 5.811442 3.935324 1.083036 9.746380 3.420146 2.169399 5.478971 7.490696 8.324849 9.777787 8.740931 8.371308 7.917771 9.439776 6.533728 5.013336 0.000000 6.366969 5.989744 7.341715 6.520222 5.122087 7.578335 5.848809 3.503121 4.740961 7.638229 2.182680 8.226020 6.506546 5.875453 8.394817 9.444409 1.093438 9.583954 10.056294 6.374811 6.873558 3.789585 3.792727 4.918109 5.625208 2.501599 2.506050 5.012965 8.215363 10.020620 0.000000 6.048804 7.020018 8.410829 6.804639 5.080565 8.284500 6.564714 2.815150 4.249953 7.912096 2.180089 8.753855 7.104717 5.827408 8.459215 9.993041 1.094736 9.728347 10.421727 7.345557 8.069648 3.136106 2.609269 4.463553 4.896400 3.076752 2.528109 5.280724 8.060119 10.710761 1.767724 0.000000 5.271059 6.597126 7.571904 5.827888 4.639151 7.178211 5.832648 2.813403 4.242616 6.767924 2.177491 7.540601 6.152283 5.064199 7.286753 8.684250 1.094583 8.454242 9.082842 6.647125 7.688505 2.600066 3.153065 4.785109 4.910646 2.521200 3.078198 4.838396 6.984507 9.382696 1.767503 1.766128 0.000000 4.778945 9.064816 7.853862 4.682611 6.597057 5.193839 6.899422 8.062216 7.548767 3.362686 8.839219 3.829353 5.620452 5.263905 2.140160 3.404317 9.610340 1.083478 2.149123 7.850409 10.199488 7.333891 8.840351 8.447650 7.261372 8.279918 9.637036 7.051788 2.490496 4.308262 10.282328 10.301365 9.031244 0.000000 6.286098 8.802255 7.087793 5.239093 7.535563 4.644193 6.901468 9.322196 8.765406 3.855087 9.777037 3.360736 5.609661 6.329791 3.416006 2.145094 10.579497 2.152349 1.083449 7.469765 9.673065 8.701961 10.254707 9.547755 8.721926 8.994739 10.505463 7.672838 4.314131 2.495723 11.047896 11.433761 10.049090 2.467595 0.000000 8.071264 2.089002 2.631171 6.188752 6.248864 5.151833 3.913222 7.862079 7.233956 7.085208 7.100031 6.525828 4.883224 6.858075 8.467121 7.480764 8.164195 9.213749 8.790930 2.661676 1.091641 8.355229 8.732368 6.912710 8.089874 6.270342 6.788915 5.243106 9.042282 7.354164 7.893904 9.017545 8.626570 10.284668 9.607426 0.000000 8.187043 2.018639 3.694635 6.623333 6.120221 6.046524 4.242305 7.211203 6.818208 7.733686 6.218331 7.414893 5.454218 6.985600 9.097326 8.522746 7.140342 10.013533 9.768246 3.233514 1.088211 7.835278 7.969553 6.376540 7.790423 5.524986 5.740302 5.111560 9.523018 8.535878 6.731985 7.911553 7.751866 11.062150 10.665983 1.791543 0.000000 8.039527 2.089027 2.631415 6.186608 6.270970 5.150935 3.914268 7.513003 7.221342 7.080821 6.512723 6.522681 4.882955 6.848595 8.462014 7.477887 7.313052 9.208970 8.787039 2.662270 1.091643 7.911607 8.417556 7.040101 8.185222 5.606841 6.322761 5.271955 9.035934 7.352510 6.880191 8.241129 7.698196 10.279347 9.603646 1.777449 1.791498 0.000000 5.465360 3.912005 1.987538 3.169444 4.921338 1.015136 2.685946 6.995872 6.367248 3.241283 6.799052 2.187146 2.053720 4.535116 4.524534 2.964791 7.820394 4.921853 4.307331 2.575775 4.595555 6.892376 8.072050 6.731927 6.901918 5.786638 7.163226 4.363018 5.392297 2.924157 7.943482 8.814599 7.724798 6.002898 5.100349 4.551802 5.623341 4.551415 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317584 0.2313182 0.1487241 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.43D-07 NBFU= 568 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116047076 -989.399116047 1 9.853593238372e+02 -5.683169475696e+03 2.020594471758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12085 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 760000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.87% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.81D+02 8.95D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 7.00D+01 1.79D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 6.53D-01 8.56D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 3.39D-03 4.39D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 8.19D-06 2.29D-04. 102 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.31D-08 7.61D-06. 36 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.51D-11 4.44D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 1.81D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 726 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.205 -29.020 233.146 16.853 8.012 136.090 374.347 -39.956 352.536 36.505 16.361 204.028 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25759.800S Tue Mar 15 22:39:37 2022 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33805 -14.31470 -10.32656 -10.31933 -10.31928 -10.23821 -10.23648 -10.22655 -10.20862 -10.19646 -10.18965 -10.18919 -10.18575 -10.16800 -10.16641 -10.15867 -1.11782 -1.08517 -1.05253 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73082 -0.69736 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57492 -0.55920 -0.55034 -0.54878 -0.52709 -0.51033 -0.49297 -0.48662 -0.48261 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42596 -0.42287 -0.41460 -0.39252 -0.38826 -0.37537 -0.37485 -0.37117 -0.37004 -0.35334 -0.34121 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29116 -0.27991 -0.26965 -0.25629 -0.23411 -0.04704 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03750 0.04111 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06880 0.07197 0.07572 0.07787 0.08042 0.08316 0.08935 0.09534 0.09802 0.10240 0.11018 0.11290 0.11392 0.11652 0.12517 0.12714 0.12991 0.13427 0.13663 0.13895 0.14318 0.14349 0.14989 0.15070 0.15591 0.15776 0.16037 0.16375 0.16819 0.16847 0.17195 0.17410 0.17779 0.17943 0.18595 0.18821 0.19127 0.19338 0.19634 0.19691 0.19953 0.20305 0.20439 0.20823 0.21103 0.21232 0.21673 0.22192 0.22346 0.22705 0.22993 0.23251 0.23344 0.24188 0.24348 0.24804 0.25074 0.25420 0.25691 0.25847 0.26232 0.26481 0.26570 0.26769 0.27711 0.27987 0.28390 0.28819 0.29137 0.29252 0.29837 0.30093 0.30476 0.30926 0.31286 0.31346 0.31905 0.32262 0.32679 0.32935 0.33299 0.33990 0.34208 0.34721 0.35138 0.35676 0.35830 0.36331 0.37396 0.38569 0.39743 0.39985 0.40374 0.41132 0.41933 0.42608 0.42712 0.43464 0.44038 0.44537 0.44925 0.45610 0.46430 0.46933 0.47852 0.48914 0.49711 0.50583 0.51496 0.51817 0.51878 0.52930 0.53162 0.53648 0.53725 0.54571 0.55540 0.56332 0.56838 0.57233 0.57297 0.57764 0.58666 0.59114 0.60083 0.60460 0.60953 0.61512 0.63187 0.63284 0.64149 0.64195 0.64810 0.65437 0.65988 0.66432 0.66745 0.67907 0.68649 0.69075 0.69656 0.69962 0.70278 0.70839 0.71081 0.71777 0.72479 0.72791 0.73682 0.73988 0.74696 0.75127 0.75273 0.76267 0.76729 0.77255 0.77616 0.79202 0.79599 0.81403 0.82485 0.83253 0.84218 0.85644 0.85862 0.86654 0.88394 0.88979 0.89948 0.90383 0.91925 0.91995 0.92776 0.93399 0.95103 0.95622 0.96815 0.97635 0.98533 0.99024 0.99832 0.99970 1.00719 1.01509 1.01589 1.02517 1.03453 1.05295 1.06065 1.06884 1.07484 1.07819 1.08425 1.09095 1.10634 1.11693 1.12399 1.12416 1.13873 1.14538 1.15402 1.16225 1.16749 1.17498 1.18371 1.20686 1.21798 1.23087 1.25512 1.25746 1.27995 1.28631 1.29429 1.30527 1.31475 1.33349 1.34887 1.36759 1.37087 1.37574 1.38704 1.40244 1.41701 1.42623 1.43414 1.45105 1.46562 1.46684 1.49280 1.50473 1.50798 1.52053 1.52990 1.53693 1.54355 1.54779 1.54833 1.55601 1.55957 1.56716 1.56871 1.57224 1.58521 1.58765 1.60446 1.61313 1.62287 1.62638 1.63570 1.64919 1.65371 1.66186 1.67044 1.67907 1.68301 1.69305 1.70177 1.70561 1.71303 1.72423 1.73266 1.73757 1.73969 1.74807 1.75963 1.76716 1.78351 1.79750 1.80603 1.81766 1.83218 1.84279 1.86127 1.86831 1.87097 1.87444 1.88567 1.89173 1.89393 1.89760 1.91487 1.91728 1.93525 1.94512 1.95112 1.97887 1.98542 2.00578 2.01302 2.02617 2.03892 2.05406 2.06854 2.08827 2.09984 2.10496 2.10799 2.12259 2.12691 2.14996 2.17227 2.18002 2.19350 2.19956 2.20336 2.21780 2.22728 2.23867 2.26920 2.27644 2.30940 2.31831 2.32657 2.33945 2.36062 2.38765 2.39392 2.40458 2.41847 2.42247 2.43218 2.44178 2.46084 2.46906 2.48272 2.49359 2.51474 2.52071 2.52839 2.53237 2.53711 2.54277 2.54466 2.56065 2.58067 2.59044 2.60669 2.61108 2.62180 2.63185 2.63885 2.65778 2.67046 2.67490 2.69190 2.70323 2.71290 2.71754 2.72176 2.72694 2.73411 2.74140 2.75938 2.76297 2.77427 2.78736 2.79279 2.80811 2.81103 2.81454 2.82076 2.82685 2.84505 2.85407 2.85813 2.86516 2.87384 2.88516 2.89167 2.90995 2.91683 2.92754 2.93437 2.95084 2.95730 2.98443 2.99878 3.00370 3.00641 3.03454 3.04289 3.04810 3.06278 3.07167 3.11620 3.14162 3.20247 3.21803 3.24779 3.26062 3.31236 3.32133 3.35803 3.36132 3.36871 3.40501 3.41853 3.43972 3.46515 3.49456 3.52715 3.54629 3.56757 3.61409 3.63637 3.64373 3.67161 3.71361 3.75418 3.76981 3.78532 3.81160 3.82330 3.82430 3.84655 3.85963 3.87430 3.89359 3.89529 3.92341 3.94421 3.96477 3.97037 4.03013 4.04073 4.06412 4.09628 4.12093 4.12896 4.21359 4.21815 4.34871 4.46832 4.70387 4.78092 4.83627 4.89451 4.95113 4.98187 5.04535 5.08887 5.09312 5.17480 5.27522 5.33740 5.34758 5.44522 5.71354 5.83295 5.89758 23.61636 23.82337 23.85727 23.87473 23.88668 23.90730 23.91205 23.92898 23.94563 23.96222 23.97654 24.05754 24.09270 24.18105 35.52120 35.64040 35.69784 35.72886 49.92571 50.01187 50.06035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.335071 -0.082804 -0.320835 -0.194541 -0.237592 -0.289278 -0.587605 -0.043262 -0.268207 1.075762 -0.152063 0.381086 0.360785 -0.023647 -0.546690 -0.673827 -0.580961 -0.442781 -0.187463 0.108281 -0.083864 0.160300 0.133519 0.152098 0.178491 0.155564 0.134052 0.402722 0.170904 0.120637 0.137779 0.132240 0.135666 0.132366 0.131161 0.156518 0.156240 0.157072 0.377245 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.335071 -0.082804 -0.320835 -0.194541 0.165130 0.087967 -0.587605 0.250558 0.062382 1.075762 0.137554 0.381086 0.360785 -0.023647 -0.375786 -0.553190 -0.175276 -0.310415 -0.056302 0.108281 0.385967 -0.00000 -1.04806770e-03 6.41156537e-01 1.41465612e-01 2.75204640e+02 -2.90197086e+01 2.33146192e+02 1.68533501e+01 8.01174456e+00 1.36090328e+02 -2.9216 -0.9971 -0.0004 0.0002 0.0004 2.1374 12.6718 26.5469 51.9251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6062 26.5388 51.9251 55.8597 74.2250 80.5369 92.5738 100.3010 125.4178 135.7699 158.7755 164.8034 218.8186 246.0444 250.1376 262.1183 271.5708 300.1935 308.5527 329.0339 350.3009 397.8015 414.6598 418.9989 432.3907 533.9093 556.5525 575.1410 634.2875 652.9515 666.7102 708.6711 735.8356 744.5902 748.1647 754.1111 759.9177 767.5439 783.3550 802.3943 806.6473 855.9995 866.5666 867.4377 894.0039 941.8236 952.0918 964.2647 985.9066 991.3770 998.7081 1039.1242 1047.2903 1070.9728 1106.4515 1131.8098 1139.0817 1154.0894 1173.7802 1175.0756 1188.1951 1209.0713 1215.6265 1238.5674 1267.1918 1272.3704 1293.9246 1302.6039 1330.3667 1337.6152 1353.4912 1358.0301 1396.7842 1399.2707 1406.5727 1414.9264 1416.4999 1474.8682 1484.1584 1487.1430 1488.7387 1497.4537 1498.9472 1499.1882 1501.3318 1510.0002 1511.1341 1605.5941 1638.3212 1645.9236 1664.5220 1686.4854 1777.4529 3003.2641 3011.8441 3016.0900 3033.6991 3040.7073 3043.6958 3061.2302 3079.1422 3083.6427 3101.3332 3111.1994 3147.7836 3172.6043 3185.5491 3196.3723 3252.3804 3370.2354 3536.6346 3.9488 4.2860 4.8715 6.4158 4.7713 1.8148 4.3894 4.1159 2.9522 2.6584 1.4894 3.6359 5.4916 2.6622 1.8026 2.4400 5.7373 4.2630 3.7981 4.3023 6.8551 5.1411 5.8482 3.8867 3.2978 2.7326 6.3913 4.0374 6.5540 6.4768 1.1247 3.2503 5.4578 2.3936 2.0099 2.6105 1.5647 1.9343 2.6963 4.4895 3.9353 2.2074 1.3686 1.8981 3.9236 2.4338 1.3509 4.2391 1.7697 1.2740 2.9098 2.2500 2.6079 3.9753 3.8497 2.0703 2.2386 2.4752 2.3037 1.2768 1.1384 1.5817 2.0367 2.4584 1.3773 2.2765 4.1971 1.3234 2.8503 1.1101 1.2603 3.0012 1.9617 1.9801 1.4867 6.1567 1.2343 1.2302 1.0436 1.0828 1.0884 1.0527 1.0923 2.5254 1.0390 1.0891 2.8367 1.6039 6.8937 7.5143 6.5693 8.5753 10.2491 1.0629 1.0597 1.0405 1.0900 1.0301 1.0743 1.0935 1.1023 1.1011 1.1032 1.1069 1.1059 1.0868 1.0914 1.0966 1.0934 1.0833 1.0818 0.0004 0.0018 0.0077 0.0118 0.0155 0.0069 0.0222 0.0244 0.0274 0.0289 0.0221 0.0582 0.1549 0.0950 0.0665 0.0988 0.2493 0.2263 0.2130 0.2744 0.4956 0.4793 0.5925 0.4020 0.3633 0.4590 1.1664 0.7869 1.5536 1.6269 0.2945 0.9618 1.7411 0.7819 0.6629 0.8747 0.5324 0.6714 0.9748 1.7030 1.5087 0.9530 0.6055 0.8415 1.8476 1.2719 0.7215 2.3223 1.0135 0.7377 1.7100 1.4314 1.6853 2.6865 2.7768 1.5625 1.7114 1.9424 1.8701 1.0387 0.9469 1.3623 1.7733 2.2220 1.3031 2.1714 4.1402 1.3230 2.9722 1.1702 1.3603 3.2611 2.2550 2.2842 1.7330 7.2622 1.4592 1.5766 1.3545 1.4109 1.4212 1.3908 1.4460 3.3442 1.3798 1.4631 3.8166 2.4361 10.9018 11.9939 10.7238 14.3703 19.0781 5.6487 5.6639 5.5768 5.9104 5.6115 5.8637 6.0377 6.1577 6.1687 6.2519 6.3127 6.4561 6.4454 6.5252 6.6012 6.8145 7.2497 7.9721 0.0450 0.3396 0.1919 4.8046 0.8172 0.1074 0.0930 0.1811 1.2577 2.8145 0.5899 2.9355 2.4492 4.0064 0.1788 4.7635 4.0523 2.0486 4.4508 20.3425 0.5231 16.3762 8.5926 12.7558 1.8944 5.9948 0.3765 1.8054 5.3527 7.7741 66.7712 30.8038 18.5959 0.5284 9.1627 9.7967 92.9557 19.0492 1.1635 16.0899 41.1293 15.3189 0.2798 0.5763 1.0508 1.2761 2.8823 3.4339 5.0562 0.3551 8.7977 13.5599 3.8227 13.8993 4.6465 66.7471 74.2194 212.2455 111.1226 0.7245 2.6342 11.6329 75.2021 219.7600 26.5855 65.7821 370.5679 16.2036 515.1106 2.2993 13.4160 239.0072 118.7814 81.7591 16.2563 41.6462 3.7795 104.2545 9.0341 11.2386 9.2899 3.1757 2.0157 103.3319 6.4641 8.6206 2.1747 499.2902 32.5873 353.9305 697.0448 292.1012 451.4546 15.9094 19.2669 52.2347 10.5099 47.8405 11.3176 39.0723 81.8824 35.2601 13.4020 21.7877 17.7082 1.5380 10.4827 10.2315 4.1082 357.9700 195.4938 0.06 -0.04 0.04 -0.04 -0.09 0.06 -0.05 -0.05 0.04 0.03 -0.03 -0.00 0.04 -0.06 -0.01 -0.00 -0.01 0.00 -0.01 -0.06 0.03 -0.03 0.07 0.04 0.04 -0.07 0.02 0.04 -0.00 -0.02 -0.05 0.16 -0.10 0.02 0.01 -0.02 0.01 -0.03 0.01 0.04 -0.04 0.01 0.06 0.01 -0.04 0.02 0.03 -0.03 -0.13 0.29 -0.09 0.06 0.04 -0.05 0.04 0.05 -0.05 -0.03 -0.06 0.04 -0.07 -0.10 0.08 -0.07 0.11 0.13 -0.03 0.05 0.08 0.08 -0.12 -0.06 0.06 -0.13 0.13 -0.05 0.17 -0.13 -0.01 0.11 -0.19 0.03 -0.06 -0.01 0.08 0.01 -0.04 0.00 0.04 -0.03 -0.15 0.35 -0.19 -0.13 0.28 -0.06 -0.18 0.34 -0.00 0.08 0.05 -0.07 0.04 0.06 -0.06 -0.09 -0.07 0.08 -0.08 -0.12 0.10 -0.07 -0.10 0.09 -0.02 -0.01 0.01 -0.01 -0.01 -0.08 -0.03 -0.03 -0.04 -0.06 -0.03 0.07 -0.01 -0.01 -0.08 0.01 0.00 -0.14 -0.04 -0.02 0.03 -0.02 -0.01 -0.07 0.06 0.05 0.02 -0.02 0.00 -0.04 -0.02 -0.01 -0.02 0.16 0.10 0.04 -0.04 -0.02 0.05 -0.02 -0.01 -0.04 -0.00 -0.00 -0.10 -0.02 -0.01 -0.03 -0.06 -0.03 0.12 0.27 0.16 0.13 -0.03 -0.02 0.04 -0.06 -0.03 0.12 -0.04 -0.03 -0.01 -0.06 -0.04 0.02 0.10 0.05 -0.02 0.02 0.07 0.10 -0.05 -0.01 -0.02 -0.06 -0.02 -0.04 0.20 0.10 -0.05 0.11 0.09 0.10 0.01 0.00 -0.13 -0.00 -0.00 -0.08 -0.07 -0.04 0.18 0.34 0.19 0.15 0.24 0.16 0.24 0.33 0.18 0.08 -0.03 -0.02 0.04 -0.07 -0.04 0.18 -0.03 0.00 0.07 -0.05 -0.04 -0.02 -0.10 -0.09 0.04 -0.05 -0.03 0.08 -0.04 -0.01 0.09 -0.04 -0.03 0.17 0.05 0.04 -0.21 -0.00 0.00 -0.02 0.01 0.01 -0.06 0.04 0.03 -0.17 0.01 0.01 -0.06 0.02 0.00 -0.05 0.01 0.01 -0.05 -0.01 -0.00 0.02 0.03 0.00 -0.04 0.01 0.01 -0.08 0.02 0.02 -0.10 -0.01 0.00 0.02 -0.04 -0.03 0.15 0.01 0.01 -0.07 0.06 -0.00 -0.03 -0.05 -0.03 0.17 -0.02 -0.02 0.06 0.01 0.01 -0.05 -0.06 -0.04 0.28 0.02 -0.01 -0.06 0.01 0.01 -0.05 0.01 0.01 -0.05 0.01 0.01 -0.06 0.04 0.00 -0.05 0.02 0.00 -0.02 0.01 0.01 -0.07 -0.07 -0.04 0.23 0.03 0.02 -0.15 0.07 -0.00 -0.02 0.05 -0.00 -0.01 0.07 -0.00 -0.04 -0.08 -0.05 0.28 -0.03 -0.02 0.08 -0.22 0.01 0.18 -0.11 -0.08 0.49 0.13 -0.07 0.25 0.05 0.04 -0.22 -0.12 -0.04 0.34 -0.01 0.00 0.01 -0.02 -0.00 0.03 -0.05 -0.02 0.14 0.04 0.02 -0.14 -0.02 -0.01 0.06 -0.04 -0.02 0.12 0.03 0.02 -0.16 0.02 0.03 -0.15 -0.04 -0.02 0.07 0.11 0.02 -0.10 -0.01 -0.01 0.01 -0.04 -0.02 0.11 -0.05 -0.01 0.13 -0.03 -0.01 0.02 0.02 0.01 -0.12 0.20 0.02 -0.05 -0.00 0.00 -0.11 0.02 0.01 -0.18 -0.03 -0.01 0.05 0.01 0.02 -0.10 0.03 -0.04 -0.20 -0.01 0.06 -0.16 0.03 0.06 -0.14 0.01 0.04 -0.17 0.15 0.00 -0.14 0.08 0.05 -0.04 0.04 0.02 -0.17 -0.05 -0.02 0.08 0.04 0.01 -0.17 0.25 0.02 -0.01 0.16 0.04 -0.00 0.24 0.00 -0.11 0.00 0.01 -0.15 0.05 0.02 -0.28 0.04 -0.04 -0.13 0.02 0.03 -0.13 -0.01 0.09 -0.12 -0.01 -0.01 0.03 -0.05 -0.01 0.20 0.06 0.07 -0.14 -0.04 -0.05 0.28 0.01 0.02 -0.09 -0.00 -0.02 -0.03 0.02 0.03 -0.12 0.03 0.04 -0.17 0.04 -0.04 0.05 0.01 -0.06 0.02 0.00 0.01 -0.05 -0.09 -0.06 -0.05 0.01 0.01 -0.06 0.02 0.03 -0.13 -0.01 0.00 0.04 -0.01 0.01 -0.01 -0.00 0.01 -0.03 -0.02 -0.03 0.00 -0.02 -0.00 0.03 -0.02 -0.00 0.02 0.01 0.02 0.01 0.03 0.03 0.11 0.09 0.08 0.09 0.13 -0.14 0.09 -0.01 -0.10 0.01 0.03 -0.06 0.05 -0.18 0.06 -0.12 -0.16 -0.21 -0.09 -0.00 -0.00 -0.14 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.14 -0.05 -0.08 0.09 -0.17 0.07 0.05 0.14 0.05 -0.03 -0.01 0.07 -0.02 -0.01 0.06 0.20 0.18 0.39 0.09 0.10 -0.12 -0.21 -0.20 0.22 -0.00 0.01 -0.01 -0.01 -0.00 0.02 -0.01 -0.03 -0.05 -0.04 -0.01 0.07 0.01 -0.00 -0.01 0.01 0.01 0.02 0.02 0.01 -0.04 0.02 -0.00 -0.03 -0.03 0.02 -0.02 -0.01 0.04 -0.00 0.01 -0.00 -0.00 0.14 0.04 0.11 0.02 0.00 -0.03 0.02 0.00 -0.03 0.00 -0.00 0.01 0.00 -0.01 0.03 0.02 0.00 -0.03 -0.08 -0.02 -0.04 0.00 -0.01 0.03 0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.05 -0.04 -0.00 -0.09 -0.13 -0.09 -0.15 0.15 -0.07 -0.00 0.08 0.01 -0.04 0.05 -0.03 0.29 -0.17 0.29 0.30 0.31 0.13 0.02 0.02 0.01 -0.01 -0.01 0.05 0.02 0.01 -0.05 0.10 -0.00 0.08 -0.26 0.23 -0.24 -0.25 -0.35 -0.09 -0.00 -0.01 0.05 0.01 -0.00 -0.00 -0.01 0.00 0.07 -0.03 -0.05 -0.08 -0.13 -0.08 0.03 0.01 0.00 -0.02 -0.04 -0.02 0.19 0.01 0.04 0.02 0.06 0.02 -0.15 0.00 0.01 -0.08 0.00 -0.03 -0.06 -0.05 -0.02 0.12 0.00 0.02 -0.09 0.04 -0.03 0.05 0.01 -0.06 0.02 -0.00 0.01 -0.05 0.08 -0.01 0.05 -0.04 -0.01 0.10 -0.02 0.00 -0.02 -0.01 -0.01 0.03 0.03 0.04 -0.20 -0.06 -0.02 0.18 -0.09 -0.03 -0.05 0.02 0.04 -0.15 -0.03 0.00 0.05 0.02 0.02 -0.08 0.04 0.04 0.10 0.05 -0.04 0.04 0.02 -0.02 0.07 -0.01 -0.10 0.02 0.01 -0.08 0.04 0.13 -0.10 0.16 0.19 0.10 0.02 -0.00 -0.02 -0.13 0.07 0.06 -0.33 -0.10 -0.04 0.31 -0.04 -0.01 -0.02 -0.17 0.10 -0.18 -0.22 -0.18 -0.02 0.05 0.06 -0.26 -0.04 -0.00 0.10 -0.04 0.05 0.04 0.01 0.05 0.24 0.18 0.01 0.08 -0.05 -0.01 0.08 0.05 -0.04 -0.08 0.04 0.11 0.06 0.06 -0.07 0.04 -0.05 -0.04 0.02 -0.01 -0.10 -0.05 -0.08 -0.01 -0.06 -0.09 -0.03 0.04 0.02 -0.08 0.02 0.01 -0.15 -0.01 -0.04 0.00 0.01 0.11 -0.01 0.01 -0.07 0.02 -0.05 -0.08 -0.03 -0.00 0.00 -0.06 -0.04 -0.02 0.02 0.08 -0.07 0.08 -0.07 -0.01 0.06 -0.03 -0.02 0.07 0.07 -0.04 0.10 -0.01 -0.00 -0.01 0.04 0.22 0.16 0.03 -0.00 -0.11 0.01 -0.04 -0.04 0.05 0.01 -0.20 -0.04 0.04 -0.16 0.04 0.19 -0.11 0.05 0.20 0.09 -0.02 -0.07 -0.12 -0.02 0.01 -0.01 0.13 -0.09 0.11 -0.12 0.09 0.12 -0.03 -0.12 0.18 -0.08 -0.11 -0.07 -0.02 -0.00 0.08 0.12 -0.04 0.14 -0.02 0.29 0.06 0.00 0.23 0.29 0.04 0.27 0.16 0.02 -0.12 -0.00 -0.06 -0.02 0.04 0.03 -0.04 -0.02 0.11 -0.03 0.03 0.06 0.01 0.04 -0.05 0.02 0.03 -0.11 0.03 0.02 -0.05 -0.00 0.02 0.07 0.17 -0.01 0.11 0.04 -0.04 0.02 -0.00 0.01 -0.05 0.05 -0.01 0.02 0.02 -0.00 -0.05 0.01 0.03 -0.01 0.00 0.04 -0.04 -0.04 -0.02 -0.02 0.02 -0.05 -0.01 -0.08 -0.01 -0.05 -0.05 -0.06 0.03 -0.03 -0.08 0.04 -0.03 0.01 0.08 -0.02 0.02 -0.14 0.25 0.14 0.12 0.24 -0.12 0.21 -0.04 -0.11 0.05 0.04 -0.04 0.04 -0.00 0.02 0.08 0.10 -0.05 -0.07 -0.02 0.02 -0.07 -0.07 -0.01 -0.01 0.04 -0.06 -0.01 -0.16 -0.01 -0.12 -0.03 -0.03 -0.13 -0.15 0.01 0.04 -0.09 -0.09 0.07 -0.03 -0.11 0.08 -0.19 -0.14 -0.43 -0.08 -0.05 0.06 0.20 0.27 -0.26 0.05 0.01 -0.00 0.01 0.03 -0.07 0.01 0.03 -0.09 -0.00 0.05 -0.06 -0.03 0.01 0.09 0.01 0.02 -0.06 -0.01 -0.00 0.07 0.00 0.03 0.01 0.14 -0.02 0.08 0.04 -0.05 0.02 -0.04 -0.01 0.08 0.06 -0.01 0.00 -0.01 -0.02 0.05 -0.01 0.02 0.06 0.00 0.03 -0.03 -0.06 -0.03 0.06 0.02 -0.03 -0.05 -0.04 0.02 -0.04 -0.04 -0.04 -0.03 0.00 -0.04 -0.10 0.00 0.04 -0.05 -0.06 -0.01 0.09 0.21 0.10 0.10 0.20 -0.11 0.17 -0.02 -0.11 0.03 0.06 -0.05 0.03 0.02 0.01 0.04 0.10 -0.05 -0.07 -0.03 0.00 -0.03 -0.09 -0.02 0.10 0.05 -0.04 -0.09 -0.10 0.03 -0.11 -0.01 0.00 -0.09 -0.10 0.04 0.04 -0.05 -0.05 -0.05 0.02 -0.05 -0.18 0.16 0.14 0.42 0.01 0.03 -0.23 -0.41 -0.23 0.22 0.03 0.00 0.02 0.01 0.01 -0.03 0.02 0.02 -0.08 -0.02 -0.00 0.06 -0.01 -0.00 0.04 -0.00 -0.00 0.01 -0.01 -0.00 0.04 0.02 0.02 -0.07 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 -0.01 0.05 0.01 -0.01 -0.00 -0.01 -0.01 0.04 -0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 0.01 -0.00 -0.02 0.00 0.01 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.06 0.01 0.01 -0.03 -0.02 -0.00 0.04 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.00 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.02 -0.00 -0.01 -0.00 -0.00 -0.01 -0.03 -0.01 0.06 0.02 -0.00 -0.05 0.01 0.02 -0.01 -0.00 0.02 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.04 0.02 0.01 -0.12 -0.43 0.03 -0.31 -0.15 -0.11 0.59 0.51 0.05 -0.08 -0.00 -0.00 0.03 0.08 0.05 0.01 -0.02 0.04 0.02 -0.02 0.09 0.01 -0.01 0.06 -0.00 -0.04 -0.06 0.17 0.04 0.04 -0.02 0.01 0.07 0.02 -0.09 -0.16 -0.08 0.07 -0.15 0.01 -0.01 0.03 -0.03 0.06 -0.07 -0.08 0.02 0.00 -0.02 0.01 0.07 -0.00 0.01 0.03 0.06 -0.06 -0.00 -0.06 0.02 -0.07 0.02 0.07 0.10 -0.01 -0.06 -0.08 -0.03 -0.03 -0.11 0.02 -0.01 0.07 0.02 -0.07 0.04 -0.02 -0.20 -0.30 -0.05 -0.18 -0.03 -0.17 0.13 -0.22 -0.10 0.23 -0.13 0.10 0.17 -0.14 -0.15 0.09 -0.00 -0.07 -0.10 -0.07 0.11 -0.10 0.02 -0.09 0.07 -0.10 0.05 0.26 0.22 -0.01 -0.08 0.23 0.10 0.05 0.01 -0.05 -0.10 -0.10 -0.05 -0.03 -0.16 0.05 -0.05 0.04 0.00 -0.06 -0.00 -0.08 -0.14 0.06 -0.01 0.07 0.03 -0.00 -0.01 -0.01 0.01 0.06 0.05 -0.28 0.01 -0.00 -0.05 -0.01 -0.01 0.04 0.01 0.01 0.00 0.01 0.01 -0.09 -0.09 -0.07 0.34 0.03 0.01 0.00 0.00 0.02 -0.00 0.03 0.02 -0.14 0.02 0.01 -0.00 0.03 0.03 -0.16 -0.04 -0.03 0.13 -0.01 -0.01 0.03 0.03 0.02 -0.13 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 0.04 -0.04 -0.02 0.15 -0.01 -0.01 0.00 -0.02 -0.02 0.11 0.05 0.03 -0.00 0.04 -0.00 0.02 -0.00 0.03 0.01 -0.00 0.03 -0.02 0.01 0.01 0.00 0.02 0.00 -0.01 -0.01 -0.00 0.10 0.03 0.03 -0.16 -0.02 -0.01 0.06 -0.04 -0.01 -0.04 0.04 -0.03 -0.03 0.00 0.04 0.01 -0.03 -0.02 0.12 -0.09 -0.06 0.34 -0.26 0.20 0.08 -0.09 -0.07 0.43 0.24 -0.24 0.12 -0.00 0.00 -0.03 -0.12 0.01 -0.04 0.01 -0.04 0.02 0.02 -0.04 0.01 -0.01 -0.02 0.05 -0.06 0.08 0.13 0.01 -0.00 -0.06 0.01 -0.02 -0.04 0.09 -0.11 -0.02 -0.02 0.08 0.00 -0.01 -0.02 0.02 0.12 -0.08 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.02 -0.06 0.02 0.04 0.02 0.01 -0.02 -0.03 0.02 0.04 -0.01 0.10 -0.04 0.03 0.04 -0.03 -0.00 0.04 0.02 0.01 -0.03 -0.01 0.02 -0.04 -0.01 0.14 -0.11 -0.09 0.09 -0.10 -0.02 -0.09 0.17 0.15 -0.02 0.20 -0.18 0.16 -0.12 -0.03 0.20 -0.05 -0.10 -0.03 0.08 0.13 0.04 0.00 -0.04 -0.05 0.03 0.05 -0.28 0.15 -0.36 0.19 -0.12 0.00 -0.06 0.42 0.24 0.05 0.06 -0.07 -0.01 0.05 0.04 0.04 -0.05 -0.01 0.03 -0.03 -0.02 0.01 -0.02 -0.01 -0.01 -0.00 -0.06 -0.09 0.01 -0.01 0.05 -0.02 -0.00 0.05 0.02 0.01 0.00 -0.00 -0.03 -0.06 0.03 -0.04 0.01 -0.02 0.03 0.03 0.01 0.03 0.03 -0.07 0.02 -0.04 -0.02 -0.01 0.01 -0.01 -0.02 -0.05 -0.08 -0.04 0.01 -0.01 -0.00 0.02 -0.01 0.01 -0.05 0.03 -0.03 0.04 0.00 0.02 0.00 0.03 -0.01 -0.01 0.05 0.03 0.03 0.03 0.03 0.03 0.05 0.01 0.05 0.01 0.02 -0.03 -0.04 -0.01 0.09 0.03 0.03 0.10 -0.16 0.05 -0.09 -0.03 0.04 -0.03 0.02 -0.04 -0.07 -0.02 -0.12 -0.08 -0.15 -0.07 -0.06 0.03 -0.04 0.06 -0.01 0.03 -0.02 0.04 -0.02 0.45 0.20 0.22 -0.39 0.41 0.11 -0.08 -0.33 -0.18 0.04 0.04 0.06 0.03 0.06 0.00 -0.07 -0.01 -0.01 -0.04 -0.11 -0.02 -0.06 -0.02 -0.01 0.01 -0.01 0.03 -0.03 -0.01 0.02 0.06 0.02 0.00 0.06 0.07 0.01 0.01 0.00 -0.11 -0.03 -0.04 -0.08 -0.01 -0.04 0.12 0.03 0.04 0.04 -0.09 -0.05 -0.03 -0.05 -0.06 -0.02 0.02 -0.01 -0.07 0.04 -0.02 0.05 0.01 -0.02 -0.01 0.01 -0.00 0.03 -0.02 -0.01 -0.05 0.03 -0.00 0.03 0.01 0.03 -0.06 -0.03 0.01 0.03 0.02 0.02 0.08 0.03 0.04 -0.02 0.06 0.05 0.03 -0.09 -0.01 -0.02 -0.15 -0.19 -0.07 -0.18 0.07 -0.08 -0.04 -0.08 -0.04 -0.05 -0.08 0.00 0.11 -0.10 0.08 0.09 0.08 0.07 -0.05 -0.04 -0.10 0.05 -0.03 0.07 -0.01 0.04 -0.09 -0.39 -0.03 -0.23 0.25 -0.28 0.03 -0.01 0.37 0.27 0.01 0.01 0.17 0.03 0.06 -0.03 -0.15 0.05 -0.02 -0.10 -0.13 -0.03 -0.14 0.02 -0.02 0.01 -0.03 0.11 0.00 0.07 0.05 -0.08 -0.06 -0.03 -0.08 -0.11 -0.06 0.08 0.08 -0.21 -0.00 0.07 0.13 -0.07 -0.01 0.29 -0.04 -0.08 -0.02 0.04 -0.03 -0.02 0.04 0.07 0.03 0.04 0.07 -0.14 0.02 -0.03 -0.03 0.02 0.05 -0.02 -0.00 0.01 0.04 0.02 0.08 0.00 -0.05 0.01 0.03 0.06 0.01 -0.14 0.01 0.03 -0.02 -0.08 -0.06 0.14 -0.00 -0.04 -0.07 -0.09 -0.11 -0.04 0.16 -0.01 0.04 0.04 -0.03 -0.02 0.06 -0.03 -0.06 0.03 0.11 0.07 0.07 0.13 -0.03 0.02 -0.02 -0.05 0.03 -0.05 -0.05 0.03 0.09 0.06 -0.11 0.02 0.09 0.12 -0.00 -0.19 0.08 0.08 -0.03 -0.05 0.08 0.02 -0.01 -0.00 -0.02 -0.15 -0.11 0.33 0.01 -0.07 -0.10 0.26 -0.09 0.06 0.18 0.20 0.08 0.26 -0.10 0.05 -0.08 0.00 0.22 -0.05 0.16 -0.01 0.04 -0.13 -0.03 0.03 -0.11 -0.01 -0.01 0.08 0.04 -0.09 0.05 -0.13 0.06 0.09 -0.06 0.02 -0.07 0.04 -0.11 -0.01 -0.01 0.01 -0.15 -0.01 -0.02 0.06 0.07 -0.02 0.02 0.04 0.02 0.06 0.05 0.06 0.05 0.01 -0.06 0.15 -0.03 -0.05 0.05 0.02 0.03 0.01 0.06 -0.01 -0.02 0.04 -0.03 0.02 -0.05 0.00 -0.01 -0.01 0.03 -0.10 -0.00 0.12 -0.13 0.01 -0.20 -0.12 0.02 -0.19 0.09 -0.06 0.04 -0.38 -0.22 0.18 -0.23 0.23 0.04 -0.05 0.07 0.00 0.10 0.09 -0.20 0.02 -0.10 -0.08 0.07 0.01 0.06 -0.00 0.08 -0.12 -0.06 -0.00 0.08 -0.12 0.03 0.02 0.08 0.08 -0.04 0.02 -0.13 0.01 -0.04 -0.04 0.15 -0.15 0.01 0.12 -0.05 0.03 0.17 -0.17 0.01 0.03 0.08 -0.02 -0.04 0.01 -0.02 0.11 -0.03 0.03 0.15 -0.05 0.03 -0.03 -0.01 -0.02 -0.03 0.02 0.16 -0.06 -0.02 0.04 0.01 0.00 -0.03 0.04 0.10 0.04 0.09 -0.05 0.05 -0.04 0.00 -0.05 0.03 0.14 -0.05 -0.06 0.00 -0.03 -0.03 -0.03 -0.00 -0.02 0.02 0.05 -0.06 0.00 -0.03 -0.08 0.04 -0.05 0.10 -0.08 -0.12 -0.08 0.03 0.02 -0.09 0.04 -0.01 0.11 -0.00 0.02 -0.08 -0.09 -0.04 0.02 0.17 0.12 0.04 0.07 0.12 0.14 -0.19 -0.11 0.25 -0.08 0.22 -0.01 0.16 -0.00 0.01 0.12 -0.04 -0.05 0.02 0.12 -0.05 -0.00 -0.03 -0.10 0.05 -0.06 0.05 -0.24 0.06 0.16 -0.10 -0.25 0.16 -0.16 -0.25 -0.07 0.04 0.07 -0.09 0.04 0.01 -0.15 -0.02 -0.05 -0.09 -0.25 -0.08 -0.17 -0.01 -0.04 -0.08 -0.01 0.01 0.19 -0.01 0.05 0.11 -0.04 0.02 0.15 -0.08 0.02 -0.01 0.04 0.01 0.10 -0.04 -0.05 -0.04 0.06 -0.01 -0.01 -0.02 0.00 0.01 -0.04 -0.04 -0.04 0.12 -0.03 -0.05 0.08 0.01 -0.03 -0.10 0.03 -0.04 0.08 0.01 -0.01 0.01 -0.00 0.09 -0.04 -0.00 -0.14 0.05 -0.02 -0.05 0.03 -0.00 -0.07 0.06 0.09 -0.15 0.00 -0.04 -0.12 -0.02 -0.03 0.09 -0.03 0.02 -0.05 -0.09 -0.03 0.05 -0.07 -0.11 0.04 -0.04 -0.11 -0.07 0.34 0.17 -0.24 0.17 -0.26 -0.03 -0.09 -0.00 -0.02 -0.11 0.02 0.16 -0.03 -0.04 -0.19 0.08 -0.03 0.01 0.00 0.00 -0.00 0.19 -0.03 -0.15 0.11 0.18 -0.13 0.09 0.17 -0.17 -0.01 -0.05 -0.11 -0.07 -0.04 -0.11 -0.04 -0.03 -0.06 -0.22 -0.05 -0.11 -0.04 -0.03 -0.10 0.07 -0.01 -0.01 0.00 -0.05 -0.02 -0.04 0.07 -0.02 0.00 0.03 -0.09 -0.04 0.36 -0.01 -0.02 -0.09 -0.01 0.00 0.16 0.08 0.05 -0.25 -0.01 -0.00 0.00 -0.03 -0.03 -0.04 0.03 0.05 -0.10 -0.01 -0.01 0.02 0.07 0.06 -0.18 -0.01 -0.00 0.14 -0.04 -0.01 0.06 0.05 0.06 -0.22 0.07 0.04 -0.18 -0.02 0.00 0.03 -0.02 -0.01 0.08 -0.03 -0.04 0.18 0.02 0.00 -0.07 0.04 -0.02 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.03 -0.05 -0.04 -0.05 -0.06 -0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.03 -0.01 -0.01 -0.13 0.05 0.08 -0.30 0.10 0.04 -0.22 -0.02 0.02 0.01 -0.02 0.00 0.04 -0.03 0.01 0.05 -0.08 -0.05 0.24 -0.09 -0.10 0.44 0.09 -0.09 -0.02 0.05 0.02 -0.05 0.02 0.02 -0.02 0.05 0.05 -0.11 -0.05 -0.15 -0.03 0.04 -0.14 -0.02 -0.11 0.24 0.01 0.00 -0.00 -0.04 -0.03 -0.13 0.04 0.02 0.07 0.02 0.10 0.05 0.05 -0.00 -0.01 0.05 -0.14 -0.03 0.00 -0.01 0.09 0.00 0.03 0.06 -0.04 0.02 0.08 0.03 0.05 0.02 0.00 -0.02 -0.14 -0.01 -0.09 0.07 0.01 0.02 0.04 0.03 0.05 -0.02 -0.09 -0.09 0.03 -0.02 -0.04 0.00 -0.03 0.06 0.04 0.03 0.18 -0.14 0.02 0.08 0.10 0.05 0.00 -0.07 0.20 -0.17 0.14 0.17 -0.29 0.01 -0.16 0.02 0.07 -0.06 0.03 0.02 -0.07 0.02 -0.12 0.01 -0.14 0.10 0.02 0.07 0.02 0.05 0.02 -0.10 -0.01 0.09 -0.04 -0.16 0.08 -0.06 -0.15 -0.12 0.01 -0.03 -0.02 -0.06 -0.06 0.25 -0.19 0.03 0.19 0.01 0.05 0.26 -0.19 0.02 -0.01 0.07 0.02 0.17 0.15 0.06 0.02 -0.12 -0.02 -0.10 0.20 0.01 -0.05 -0.01 -0.00 0.02 0.08 -0.01 -0.01 -0.11 -0.02 0.06 0.06 0.02 0.02 0.02 -0.04 0.08 0.04 -0.01 -0.08 -0.18 -0.04 -0.01 -0.04 0.03 -0.12 -0.18 -0.05 -0.00 -0.02 -0.00 0.02 0.10 0.02 0.02 -0.14 -0.03 -0.19 0.01 -0.06 -0.03 0.01 0.05 0.01 0.05 0.01 -0.10 0.10 0.01 0.04 0.04 0.02 0.15 -0.12 0.01 -0.01 -0.03 -0.04 0.03 0.04 -0.12 0.10 -0.04 -0.09 0.16 0.03 0.07 -0.02 -0.03 0.04 -0.02 -0.02 0.04 -0.00 0.07 0.01 0.16 -0.20 -0.03 -0.35 0.09 -0.10 -0.01 0.07 -0.00 -0.06 0.03 0.10 -0.05 0.03 0.09 0.11 0.12 0.05 -0.11 0.19 0.03 0.21 -0.17 0.03 0.16 0.02 0.04 0.22 -0.17 0.01 0.13 -0.13 0.01 -0.20 -0.15 -0.07 0.01 -0.01 -0.00 -0.03 0.07 0.01 0.05 -0.05 -0.00 0.14 0.09 -0.02 -0.04 0.01 -0.01 0.02 0.01 0.01 0.01 0.02 -0.06 0.25 0.01 0.01 0.02 0.04 0.01 -0.04 -0.06 0.05 -0.00 0.06 0.01 -0.01 -0.04 -0.01 0.06 -0.05 -0.02 -0.05 0.01 -0.01 -0.01 0.04 0.01 -0.07 0.02 0.11 -0.06 -0.00 -0.02 -0.06 0.00 -0.02 0.01 0.02 0.01 0.02 -0.01 0.00 -0.12 -0.14 -0.03 0.00 0.12 -0.29 0.32 -0.19 -0.23 0.42 -0.06 0.26 -0.04 -0.06 0.07 -0.04 -0.03 0.09 0.14 0.09 0.02 -0.12 0.04 -0.01 0.03 0.02 0.02 -0.01 0.12 0.02 -0.12 0.04 0.20 -0.10 0.05 0.17 -0.06 0.00 -0.01 -0.06 -0.03 -0.02 0.03 -0.02 0.01 0.03 0.00 0.01 0.03 -0.02 0.00 -0.10 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.06 0.00 -0.00 0.01 0.01 0.01 -0.05 -0.01 -0.01 0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 -0.03 0.21 0.00 0.00 -0.00 -0.05 -0.03 0.23 0.02 0.01 -0.06 0.00 -0.00 -0.01 0.04 0.04 -0.19 0.05 0.03 -0.18 0.00 -0.00 -0.00 -0.02 -0.02 0.09 -0.02 -0.02 0.07 -0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.04 0.13 0.11 -0.58 0.15 0.11 -0.61 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.02 0.09 -0.01 -0.01 0.04 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.04 -0.02 0.12 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.03 -0.01 0.03 0.09 0.07 -0.10 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.09 -0.11 0.11 0.01 0.04 0.24 0.01 -0.02 0.02 0.00 -0.00 -0.07 -0.00 -0.01 -0.02 0.01 -0.01 0.02 0.06 0.03 -0.05 -0.02 -0.04 -0.00 -0.02 0.03 -0.01 0.07 -0.00 -0.10 -0.02 0.01 -0.02 -0.05 0.02 0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.00 -0.36 -0.39 0.20 -0.23 0.15 -0.20 -0.12 0.11 0.43 -0.15 0.10 0.04 0.04 -0.01 -0.14 0.04 -0.04 -0.14 0.11 0.07 -0.09 -0.02 -0.04 -0.00 -0.03 0.03 -0.01 0.06 -0.08 -0.01 0.10 -0.03 -0.13 0.12 -0.03 -0.19 0.02 0.03 -0.03 -0.06 0.00 0.04 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.02 -0.03 -0.06 -0.02 -0.10 0.05 -0.02 -0.00 -0.14 -0.03 0.03 0.04 0.01 0.01 -0.06 0.02 0.28 -0.05 0.05 0.16 -0.01 0.04 0.01 0.02 -0.02 -0.01 -0.03 -0.05 -0.06 -0.09 -0.04 -0.00 0.01 0.01 0.10 -0.15 0.01 0.20 0.09 0.06 -0.00 -0.04 0.01 -0.16 -0.10 -0.06 -0.01 0.16 0.04 -0.01 -0.00 0.02 -0.21 0.18 -0.00 -0.10 0.15 -0.02 -0.06 -0.05 -0.02 -0.06 0.11 0.01 0.07 0.08 -0.03 0.04 -0.04 0.06 0.02 0.00 -0.07 -0.02 -0.04 -0.04 -0.01 0.01 0.02 -0.01 0.01 0.03 0.06 -0.05 0.01 -0.05 -0.15 -0.05 -0.17 0.23 0.01 -0.01 0.01 0.01 -0.02 0.00 0.02 -0.02 0.00 0.03 -0.12 0.24 0.05 -0.08 -0.01 -0.07 -0.04 0.09 0.01 -0.06 0.15 0.01 -0.04 0.09 0.01 0.49 -0.08 0.12 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.02 0.11 0.01 0.01 -0.03 0.02 0.02 -0.11 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.02 0.04 0.03 -0.18 -0.00 -0.00 -0.01 -0.04 -0.02 0.15 -0.01 -0.00 0.01 -0.01 0.00 0.04 0.04 0.03 -0.15 -0.04 -0.04 0.15 0.01 0.00 -0.01 -0.05 -0.05 0.24 0.06 0.04 -0.24 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.04 -0.05 0.02 -0.02 0.02 -0.03 -0.01 0.01 0.04 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.04 0.02 -0.12 -0.04 -0.04 0.14 0.01 -0.01 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.12 -0.11 0.55 0.13 0.10 -0.55 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.02 0.13 0.02 0.11 0.02 0.07 0.06 0.03 -0.10 0.10 -0.00 0.19 -0.11 0.04 -0.07 0.02 0.01 -0.08 -0.03 -0.03 0.05 -0.13 -0.01 -0.02 -0.01 -0.01 -0.09 -0.05 -0.08 0.25 -0.02 0.05 -0.00 0.01 0.01 0.06 0.15 0.04 0.05 -0.20 -0.02 0.01 0.09 0.02 -0.00 -0.19 -0.04 0.02 0.21 0.05 -0.00 -0.00 0.01 -0.05 -0.11 -0.03 -0.25 0.01 -0.06 0.04 -0.06 -0.00 -0.04 0.10 0.01 0.11 0.15 -0.03 0.03 -0.13 0.18 -0.08 -0.05 -0.09 -0.06 -0.05 -0.06 0.04 -0.03 0.02 0.01 0.06 0.03 -0.13 0.01 -0.04 -0.19 -0.11 -0.07 0.22 0.12 0.08 -0.02 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.15 0.03 0.06 -0.24 -0.07 -0.08 -0.10 0.15 -0.00 -0.05 -0.06 -0.02 -0.11 0.15 0.01 -0.30 -0.00 -0.09 -0.10 -0.06 -0.04 -0.04 -0.02 -0.01 0.05 -0.08 -0.00 0.08 0.10 0.03 0.04 -0.09 0.02 0.05 0.26 0.05 0.05 0.05 0.03 -0.00 -0.00 -0.01 -0.02 -0.04 -0.04 0.08 -0.04 0.01 -0.00 0.02 0.01 -0.16 0.07 -0.02 0.09 0.20 0.05 0.05 -0.00 0.03 0.16 -0.12 0.02 -0.27 -0.06 -0.08 -0.01 -0.00 0.01 0.18 -0.19 0.00 -0.21 -0.01 -0.05 -0.03 0.01 -0.00 0.00 -0.01 -0.00 0.04 0.06 -0.01 0.00 -0.04 0.08 0.01 0.09 0.03 -0.12 -0.04 -0.12 -0.00 0.01 0.01 -0.01 0.02 0.02 0.04 -0.08 -0.12 0.07 -0.09 0.01 -0.21 -0.09 -0.08 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.34 -0.08 0.05 -0.25 0.30 0.01 0.03 -0.04 0.00 0.01 0.05 0.01 0.03 -0.04 -0.00 0.11 0.25 0.14 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.00 0.00 0.00 0.01 0.01 -0.05 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.03 0.01 0.01 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.00 -0.00 0.03 0.01 0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.10 0.01 0.01 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.01 -0.01 0.06 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.23 -0.17 0.94 -0.03 0.01 0.04 -0.01 -0.01 0.02 0.00 -0.00 0.02 0.02 0.02 -0.07 -0.01 -0.03 0.11 0.02 0.01 -0.12 -0.00 0.02 -0.06 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 -0.09 -0.05 0.33 0.06 0.04 -0.16 -0.01 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.02 -0.06 0.00 -0.01 0.00 0.04 0.06 -0.01 0.03 -0.05 0.03 0.03 0.04 -0.01 -0.01 -0.02 -0.01 0.03 -0.02 -0.02 -0.00 0.02 0.02 0.20 0.12 -0.82 0.02 0.01 -0.10 0.03 0.02 -0.11 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.02 -0.10 0.04 0.01 -0.11 0.01 -0.02 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.03 0.00 -0.08 0.06 -0.02 0.04 0.13 0.06 0.05 -0.16 0.02 -0.02 0.00 -0.06 -0.03 -0.04 0.08 -0.02 0.06 0.08 0.00 0.18 -0.17 -0.01 -0.01 0.01 0.00 -0.02 0.04 0.03 -0.09 0.05 0.00 -0.00 -0.03 -0.01 -0.09 0.00 -0.04 0.14 -0.10 0.11 -0.06 -0.05 -0.06 0.01 0.21 0.04 -0.16 -0.16 -0.05 0.01 0.00 -0.02 0.02 0.02 0.02 0.01 -0.03 -0.00 0.04 -0.15 -0.06 -0.04 0.13 0.02 0.02 0.05 0.01 0.04 -0.04 -0.02 -0.01 -0.15 -0.12 0.14 0.01 0.20 0.05 -0.09 0.04 0.05 0.05 -0.01 0.01 0.05 0.36 0.02 0.23 -0.02 -0.22 -0.13 -0.11 0.04 0.03 -0.04 -0.00 -0.01 0.04 0.03 0.03 -0.02 -0.11 -0.06 -0.10 0.01 0.16 -0.04 -0.15 0.21 -0.01 -0.06 -0.16 -0.05 -0.16 0.22 0.01 -0.04 0.10 0.01 0.01 0.00 -0.05 -0.01 -0.00 0.01 0.00 -0.00 0.02 0.02 0.02 -0.08 0.01 0.00 -0.08 0.01 0.01 -0.05 0.00 0.01 -0.04 0.02 0.00 0.00 0.01 -0.00 -0.00 0.04 0.02 -0.12 0.01 0.01 0.01 -0.01 -0.01 0.07 -0.04 -0.02 0.14 -0.06 -0.02 0.19 -0.01 -0.03 0.07 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.01 0.09 0.01 0.01 -0.04 0.00 -0.01 0.00 -0.05 -0.12 -0.02 -0.07 0.11 -0.05 -0.02 0.00 0.04 -0.02 0.01 -0.04 -0.08 0.11 -0.03 -0.05 -0.12 -0.02 -0.12 -0.08 0.41 0.03 0.00 -0.12 0.13 0.09 -0.44 -0.01 -0.00 -0.00 -0.00 0.02 -0.05 -0.04 -0.03 0.02 0.12 0.08 -0.42 0.08 0.05 -0.37 0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.03 0.02 -0.14 0.05 -0.04 0.04 -0.09 -0.03 -0.01 0.07 -0.03 0.02 -0.00 -0.02 -0.03 -0.02 0.07 -0.03 -0.01 -0.00 -0.01 0.03 0.08 0.00 -0.04 -0.00 0.00 -0.04 0.04 0.03 0.01 -0.01 0.07 -0.03 -0.04 -0.03 0.02 0.04 -0.06 -0.02 -0.01 0.06 -0.01 -0.05 -0.07 0.01 -0.02 -0.02 0.01 0.03 0.04 0.01 0.00 -0.03 -0.00 -0.03 0.03 -0.02 0.00 -0.03 -0.00 0.06 -0.04 -0.00 -0.01 -0.00 0.08 0.22 0.05 0.13 -0.20 0.07 -0.01 -0.15 -0.15 0.13 0.00 0.21 0.17 -0.28 0.14 0.15 0.27 0.01 -0.06 0.01 0.56 0.02 0.01 -0.13 0.05 0.00 0.05 0.07 0.04 -0.02 0.01 -0.05 0.14 0.12 0.10 -0.08 0.05 0.00 -0.05 -0.01 0.01 -0.10 0.07 -0.07 0.01 0.01 0.13 0.02 0.06 -0.06 -0.00 -0.06 -0.01 0.07 -0.01 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.01 0.02 0.02 -0.08 0.00 -0.03 -0.02 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.05 0.01 0.00 0.02 -0.02 -0.02 -0.05 -0.04 0.20 0.03 0.03 0.03 0.05 0.03 -0.20 -0.02 -0.00 0.06 -0.02 0.01 0.07 0.01 -0.00 -0.06 -0.01 -0.00 0.06 -0.00 0.00 0.02 -0.02 -0.01 0.09 0.02 0.02 -0.08 0.02 0.00 -0.06 0.00 -0.00 0.00 -0.08 -0.25 -0.07 -0.15 0.23 -0.08 -0.02 0.06 0.08 -0.06 0.01 -0.12 -0.19 0.30 -0.13 -0.16 -0.31 -0.02 -0.10 -0.08 0.22 0.07 0.03 -0.27 -0.06 -0.04 0.29 -0.06 -0.02 -0.01 -0.01 0.06 -0.15 -0.13 -0.09 0.09 0.00 0.00 0.03 0.02 0.00 -0.05 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 -0.02 0.02 -0.00 -0.06 -0.05 0.30 0.02 -0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 -0.05 -0.01 0.01 -0.03 0.01 0.01 -0.05 0.02 0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.01 -0.02 -0.01 0.10 -0.02 -0.02 0.10 -0.03 -0.02 0.05 0.01 0.00 -0.02 0.02 0.02 -0.07 0.00 0.00 -0.00 0.02 0.01 -0.08 0.00 0.01 -0.05 0.01 0.01 -0.04 -0.00 0.00 0.00 -0.02 -0.06 -0.02 -0.04 0.06 -0.03 -0.01 -0.03 -0.01 0.02 0.00 0.02 -0.05 0.07 -0.03 -0.03 -0.08 -0.01 -0.05 -0.02 0.22 -0.08 -0.05 0.32 -0.06 -0.06 0.33 -0.01 0.00 -0.01 -0.00 0.02 -0.04 -0.03 -0.02 0.02 -0.11 -0.09 0.51 -0.14 -0.10 0.56 0.01 -0.01 -0.00 0.00 0.03 0.00 0.01 -0.00 -0.00 0.01 0.02 -0.11 -0.04 0.02 -0.06 0.07 0.02 0.02 -0.04 0.02 -0.00 0.03 0.05 -0.05 0.06 -0.03 -0.04 0.01 0.00 -0.01 -0.06 -0.04 -0.03 -0.04 -0.02 -0.00 0.02 -0.01 0.00 -0.02 -0.02 0.04 -0.06 0.00 -0.03 0.01 -0.03 -0.03 -0.03 0.02 0.03 0.01 0.03 0.16 -0.01 -0.01 -0.02 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.02 0.01 0.04 0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.04 0.25 0.13 0.17 -0.25 0.08 0.03 0.12 0.09 -0.08 0.01 -0.10 0.22 -0.36 0.22 0.21 0.45 0.02 0.01 -0.04 -0.11 0.02 -0.03 -0.01 -0.06 -0.02 0.11 0.07 -0.01 0.08 0.02 -0.11 0.23 0.20 0.13 -0.15 -0.04 0.01 0.08 0.01 -0.02 0.09 -0.04 0.02 -0.01 0.00 -0.12 -0.02 -0.04 0.03 -0.00 0.05 -0.02 0.08 -0.05 -0.02 0.06 0.11 0.03 0.05 -0.07 0.02 0.01 -0.02 0.06 0.05 0.01 -0.04 0.02 0.02 0.05 0.01 -0.12 -0.05 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.03 -0.05 -0.01 0.02 0.00 0.01 -0.03 0.03 -0.04 0.08 0.02 0.08 0.03 -0.20 -0.01 -0.09 -0.01 0.03 0.02 0.01 -0.01 0.00 0.01 -0.00 0.01 -0.01 0.02 0.01 0.02 0.01 -0.01 -0.09 0.02 -0.04 -0.00 0.00 -0.02 -0.01 -0.02 0.02 -0.00 0.00 0.06 0.05 -0.03 0.03 -0.10 -0.03 0.03 0.05 -0.00 0.01 -0.01 -0.20 -0.18 0.81 0.03 -0.12 0.04 0.03 0.05 -0.06 -0.00 -0.01 0.03 0.00 -0.01 0.01 0.01 0.00 -0.01 0.04 0.04 0.02 0.03 -0.02 -0.01 -0.05 0.01 -0.02 0.01 -0.20 -0.04 -0.06 0.04 -0.01 0.16 0.05 -0.07 0.07 -0.07 -0.01 0.12 0.05 -0.04 -0.04 0.02 -0.10 -0.05 0.05 -0.03 -0.05 0.06 -0.02 0.04 0.10 0.00 -0.08 -0.02 -0.14 -0.01 0.07 0.00 -0.05 0.08 0.08 -0.02 -0.05 0.02 0.04 -0.09 -0.00 0.04 0.02 -0.01 -0.03 0.08 0.07 -0.09 -0.10 0.02 0.01 -0.13 -0.02 0.06 0.07 0.03 0.04 -0.01 -0.05 0.01 -0.02 0.00 -0.00 0.02 -0.01 -0.09 -0.08 0.30 0.02 -0.04 -0.01 0.03 0.03 -0.07 0.02 0.07 -0.07 0.02 -0.24 -0.25 0.15 -0.07 0.45 -0.01 -0.02 -0.07 -0.03 -0.16 0.01 0.14 0.13 -0.17 0.09 -0.17 -0.05 0.08 0.04 0.08 0.07 0.13 -0.21 -0.04 0.07 -0.03 -0.08 0.01 0.09 0.11 0.04 0.03 -0.00 -0.05 0.02 -0.07 0.07 0.00 0.00 -0.20 0.00 -0.04 -0.03 0.00 0.06 0.08 0.16 -0.06 0.05 0.02 -0.03 -0.00 -0.09 0.05 0.02 -0.09 0.04 -0.02 -0.00 0.04 -0.04 0.01 -0.01 -0.05 -0.05 0.08 0.04 -0.13 0.02 -0.06 -0.01 0.04 -0.06 -0.06 0.00 0.02 0.02 -0.03 0.08 0.00 -0.01 -0.01 -0.01 -0.02 -0.06 0.09 0.08 0.07 -0.05 -0.01 0.07 0.01 -0.03 -0.04 -0.01 -0.03 0.01 0.04 -0.01 0.02 0.00 0.01 -0.01 -0.00 -0.07 -0.05 0.35 -0.01 0.02 -0.00 -0.03 -0.05 0.05 -0.03 -0.03 0.04 -0.02 0.18 0.20 -0.11 0.07 -0.37 -0.01 0.03 0.07 0.02 0.12 -0.02 -0.21 -0.17 0.55 -0.04 0.10 -0.00 -0.06 -0.03 -0.01 -0.05 -0.10 0.18 0.03 -0.06 0.03 0.07 -0.00 -0.08 -0.07 -0.02 -0.01 -0.00 0.02 0.02 0.00 0.04 0.02 -0.01 0.09 0.05 0.04 -0.06 0.01 -0.06 -0.08 0.08 0.06 -0.03 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.07 -0.01 -0.02 -0.07 0.04 0.01 -0.00 0.07 0.01 0.03 0.00 0.01 0.11 -0.07 -0.00 0.09 -0.01 -0.03 -0.03 -0.02 -0.01 -0.05 0.11 -0.02 0.01 0.04 0.01 0.02 0.00 -0.00 -0.11 -0.07 -0.04 0.01 -0.06 -0.01 0.04 0.05 0.02 -0.08 0.01 0.05 0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.11 -0.30 0.07 -0.03 0.14 -0.21 -0.11 0.00 0.20 0.10 0.15 -0.27 -0.02 0.01 0.18 0.16 0.21 -0.18 0.04 0.09 -0.17 0.05 -0.08 -0.01 0.09 0.02 0.03 -0.02 -0.16 0.35 0.03 -0.16 0.22 0.24 0.07 -0.24 0.07 0.01 0.01 0.00 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.09 0.08 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.05 0.00 0.01 0.00 -0.01 -0.01 0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.07 0.03 0.02 -0.11 0.00 0.01 0.01 -0.02 -0.01 0.07 0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 -0.05 0.04 0.00 -0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.04 -0.02 -0.01 0.01 0.02 0.02 0.00 0.12 0.08 -0.48 -0.16 -0.12 0.65 -0.04 -0.03 0.03 0.02 0.01 -0.06 -0.02 -0.03 0.00 0.10 0.08 -0.44 -0.03 -0.03 0.15 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.03 0.04 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.02 -0.00 0.00 -0.03 -0.11 0.01 -0.00 -0.02 -0.01 0.03 -0.00 0.01 0.09 0.16 -0.02 0.00 -0.01 0.08 0.01 0.01 -0.01 -0.01 -0.09 -0.02 0.00 0.01 0.01 0.01 -0.02 -0.00 -0.01 0.03 -0.02 0.00 0.01 0.02 0.01 0.02 -0.02 -0.00 -0.04 -0.06 0.01 -0.02 0.01 -0.02 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.08 -0.11 -0.05 -0.02 0.35 -0.25 -0.02 0.05 0.15 -0.19 -0.10 0.06 -0.11 -0.10 0.31 0.12 0.04 -0.07 -0.12 -0.14 0.00 0.00 0.04 -0.09 -0.01 -0.02 0.13 0.27 0.24 -0.22 -0.15 -0.04 0.41 0.13 0.20 -0.02 0.03 0.00 -0.08 -0.02 0.00 0.02 0.01 0.01 0.00 -0.01 0.04 0.01 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.03 -0.00 -0.04 -0.04 -0.02 0.03 0.01 0.01 0.02 -0.04 -0.00 0.03 -0.03 0.00 -0.15 0.20 -0.00 0.11 0.00 0.02 -0.03 0.02 -0.00 0.00 -0.01 0.01 -0.05 -0.10 -0.03 0.01 -0.02 0.00 -0.06 0.05 -0.00 0.05 -0.02 0.01 0.03 0.03 0.01 -0.07 -0.20 -0.05 0.03 -0.07 -0.00 0.02 -0.01 -0.01 -0.07 0.12 0.00 0.22 0.01 0.05 0.03 -0.03 0.00 -0.03 0.07 0.01 0.01 0.10 0.01 0.02 -0.04 0.05 0.04 0.06 0.02 -0.07 -0.03 -0.01 0.01 -0.02 -0.03 -0.05 -0.02 0.07 -0.02 -0.05 0.05 0.15 -0.32 -0.02 -0.05 -0.02 -0.01 0.01 0.05 -0.10 -0.01 0.04 -0.05 -0.07 -0.02 0.07 -0.08 0.12 0.00 0.23 -0.11 0.03 0.01 0.03 0.01 -0.02 0.12 0.02 0.01 0.03 0.01 -0.61 0.27 -0.10 0.02 -0.03 -0.00 -0.04 -0.01 -0.01 0.05 0.05 0.02 0.15 -0.02 0.03 -0.01 0.08 0.02 0.02 0.03 0.01 -0.11 -0.06 -0.03 0.04 -0.01 0.06 -0.11 -0.01 -0.07 0.07 0.00 0.02 0.01 -0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.00 0.04 -0.01 0.02 -0.02 -0.00 -0.01 -0.05 -0.10 -0.03 -0.05 0.00 -0.03 -0.07 0.09 -0.00 0.04 0.01 0.01 0.02 0.04 0.01 -0.01 -0.01 -0.00 0.03 -0.29 -0.17 -0.22 0.23 0.09 -0.10 -0.19 -0.22 0.06 -0.06 0.12 -0.15 0.08 0.19 0.17 -0.12 -0.27 0.04 0.10 -0.04 -0.01 -0.01 0.00 -0.15 -0.06 -0.04 0.12 -0.01 0.13 -0.02 -0.13 0.29 0.24 0.14 -0.24 -0.10 0.06 -0.01 0.04 0.01 0.01 0.04 -0.04 0.01 -0.00 0.09 0.02 0.04 -0.04 -0.00 0.15 0.02 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.10 -0.02 -0.02 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 0.02 -0.10 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.14 0.09 -0.56 0.11 0.08 -0.47 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.11 -0.14 -0.11 0.59 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.10 0.14 0.05 -0.12 -0.15 -0.06 0.00 -0.01 -0.00 0.05 0.04 0.02 -0.08 -0.07 -0.03 0.16 0.22 0.08 -0.01 -0.01 0.08 -0.07 -0.02 -0.09 0.01 0.00 0.00 0.01 -0.02 0.03 -0.01 0.01 -0.00 -0.01 0.03 0.00 0.08 0.03 0.03 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.00 -0.05 -0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.14 0.00 -0.03 0.07 -0.14 -0.01 0.02 -0.17 -0.10 -0.23 0.15 0.23 -0.01 -0.06 -0.19 0.02 -0.05 0.02 -0.14 0.07 0.17 0.10 -0.13 -0.17 0.07 0.04 0.00 -0.02 -0.00 -0.01 0.00 0.01 -0.01 0.14 0.05 -0.00 -0.04 -0.07 0.22 0.17 0.13 -0.16 -0.02 -0.02 -0.01 0.03 -0.02 0.02 -0.09 -0.00 -0.03 0.05 -0.40 -0.06 -0.09 -0.01 -0.01 -0.28 -0.05 -0.08 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 -0.07 -0.01 -0.02 -0.01 -0.01 0.02 0.02 0.01 0.06 0.00 -0.10 -0.08 0.05 0.12 0.01 0.00 0.00 0.04 0.02 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.07 0.04 0.10 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 0.19 -0.03 -0.28 0.18 -0.05 -0.28 0.04 -0.10 -0.13 -0.06 -0.13 0.39 0.13 -0.01 -0.22 0.15 -0.02 -0.22 -0.03 -0.09 0.02 -0.02 0.00 -0.00 -0.02 -0.00 -0.01 -0.21 -0.27 0.41 0.12 -0.09 -0.10 0.05 -0.10 -0.13 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.00 -0.00 -0.04 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.08 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.02 0.02 -0.10 -0.02 -0.01 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 0.13 0.08 -0.51 -0.04 -0.03 0.19 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.15 -0.11 0.63 0.11 0.08 -0.46 -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 0.02 -0.01 -0.00 -0.11 -0.02 0.01 0.03 0.01 -0.12 0.08 -0.02 0.09 -0.05 0.01 -0.02 -0.03 -0.01 0.03 -0.05 -0.00 -0.05 -0.05 0.10 -0.02 0.09 -0.08 -0.09 0.00 -0.02 0.01 -0.04 0.07 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 -0.00 -0.00 0.04 0.10 0.03 -0.02 0.05 -0.06 0.07 -0.10 -0.00 0.00 0.01 0.00 0.07 -0.06 0.00 -0.04 0.14 0.02 0.13 -0.15 -0.19 -0.18 0.02 0.25 0.23 0.05 -0.37 0.08 -0.05 0.20 -0.10 0.05 0.08 0.14 -0.22 -0.22 0.11 -0.05 0.04 -0.04 0.01 -0.01 0.04 0.10 0.03 0.04 -0.08 0.17 0.08 -0.10 0.06 0.23 0.08 -0.30 0.08 -0.10 0.00 0.00 0.04 0.00 -0.00 0.08 0.01 -0.04 0.12 0.01 -0.01 0.08 0.02 -0.06 -0.02 -0.02 -0.02 0.03 -0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.00 -0.06 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.04 0.05 -0.01 -0.01 -0.03 -0.01 -0.05 -0.03 0.09 0.02 0.01 0.01 0.00 -0.01 -0.00 -0.02 0.01 -0.01 0.10 0.03 0.03 0.05 -0.10 -0.01 0.02 0.06 -0.06 -0.05 0.15 0.02 -0.15 -0.05 -0.04 -0.01 0.01 -0.00 0.00 -0.03 -0.00 0.07 -0.05 -0.08 0.05 -0.05 -0.05 0.13 0.07 -0.09 0.02 -0.00 0.06 -0.05 -0.02 0.08 -0.03 -0.05 0.05 -0.03 -0.07 -0.01 0.49 -0.15 0.10 0.45 -0.30 0.05 -0.02 -0.05 0.06 0.10 0.00 -0.13 0.10 0.02 -0.18 0.08 0.26 0.06 -0.15 -0.23 -0.07 0.00 -0.02 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.06 0.03 -0.01 0.01 0.02 0.00 -0.02 0.06 0.01 0.01 0.00 0.00 0.03 -0.04 0.00 -0.04 -0.06 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.00 0.04 -0.05 -0.03 0.04 0.04 0.02 0.04 0.01 0.01 -0.13 -0.04 0.20 -0.01 0.01 -0.00 0.01 -0.02 -0.00 -0.03 -0.00 -0.01 -0.06 -0.02 -0.02 -0.04 0.03 -0.01 0.06 0.12 -0.12 0.01 -0.06 -0.01 0.09 0.03 0.03 -0.02 0.02 0.00 0.01 -0.07 -0.01 0.09 -0.11 -0.13 0.20 -0.11 -0.27 0.05 0.01 -0.03 0.03 0.01 0.05 -0.11 -0.05 0.21 -0.15 0.02 0.27 -0.08 -0.07 -0.05 -0.32 0.10 -0.06 -0.30 0.15 -0.04 -0.03 -0.06 0.04 0.19 0.06 -0.31 0.13 0.02 -0.27 -0.07 -0.13 -0.03 0.09 0.14 0.04 0.01 -0.05 0.00 0.01 -0.00 0.00 0.02 -0.05 -0.01 0.05 0.01 0.01 -0.01 0.08 0.00 -0.08 0.19 0.02 0.04 0.03 0.02 -0.03 -0.12 -0.02 0.00 -0.10 -0.01 0.07 0.08 0.03 -0.02 -0.09 -0.02 -0.10 0.03 0.12 0.11 0.11 -0.05 -0.03 -0.03 -0.01 0.09 -0.05 -0.09 0.01 0.02 0.00 0.06 -0.08 0.00 -0.07 0.01 -0.02 -0.02 0.02 -0.00 -0.01 0.04 0.00 -0.05 -0.03 0.05 0.02 -0.04 -0.00 0.02 0.00 0.00 -0.02 0.06 0.01 0.01 -0.19 -0.03 -0.05 0.09 0.11 -0.17 0.04 0.30 0.34 0.27 -0.17 0.03 0.03 0.01 0.10 -0.02 -0.19 0.19 -0.18 -0.31 -0.01 -0.12 0.02 -0.10 0.06 -0.02 -0.10 0.08 -0.01 -0.02 -0.06 0.12 -0.02 -0.08 0.12 0.02 -0.02 -0.01 -0.03 -0.07 -0.02 0.02 0.03 0.01 0.07 -0.17 0.02 0.03 0.08 0.02 0.08 -0.16 -0.04 -0.02 0.10 0.01 0.02 0.00 0.01 0.06 -0.11 -0.01 -0.03 -0.04 -0.02 0.04 0.05 0.02 -0.12 -0.10 -0.03 -0.00 -0.06 -0.01 0.00 0.10 0.02 -0.05 0.04 0.13 0.14 0.14 -0.06 0.18 0.07 0.05 0.02 -0.08 -0.05 -0.00 0.05 0.01 -0.06 0.02 -0.01 -0.09 -0.04 -0.03 -0.05 -0.08 -0.03 -0.05 -0.13 -0.03 -0.00 0.02 0.03 -0.03 0.07 0.00 0.04 0.04 0.02 -0.01 -0.01 -0.00 0.01 0.11 0.02 -0.18 0.03 0.29 -0.04 0.09 0.01 0.18 0.15 -0.11 0.11 0.11 -0.05 0.14 -0.15 -0.15 0.11 -0.06 -0.14 -0.17 -0.12 -0.05 -0.31 0.04 -0.07 -0.01 -0.15 -0.03 -0.08 -0.09 0.10 0.07 -0.01 -0.11 -0.01 -0.08 -0.03 0.11 0.17 0.06 0.02 0.23 0.05 -0.06 0.12 -0.02 -0.00 -0.13 -0.03 -0.07 0.11 0.03 0.21 -0.10 0.03 -0.01 0.00 -0.00 -0.03 0.06 0.00 0.01 0.02 0.01 -0.05 0.10 0.00 0.03 -0.01 -0.01 0.01 -0.05 -0.01 0.02 -0.04 -0.00 -0.00 -0.08 -0.05 -0.02 0.01 0.05 0.01 0.06 0.01 0.01 0.09 0.01 0.02 0.04 0.01 0.02 -0.05 -0.00 -0.02 -0.01 -0.01 -0.07 -0.07 -0.03 0.00 -0.11 -0.02 -0.01 -0.06 -0.02 0.04 0.03 0.01 -0.01 0.06 0.01 0.03 -0.03 0.00 -0.01 -0.05 -0.01 0.12 -0.01 -0.14 -0.01 -0.12 0.08 0.05 -0.01 -0.04 0.08 0.05 0.07 -0.12 0.19 0.10 -0.06 0.02 0.04 0.12 0.01 0.02 -0.28 0.02 -0.06 0.30 -0.26 0.03 0.12 0.11 -0.14 -0.12 0.00 0.19 -0.01 0.09 0.09 0.31 0.21 0.11 -0.05 0.47 0.07 0.02 -0.05 0.02 -0.00 0.09 0.02 0.03 -0.04 -0.02 -0.09 -0.05 -0.03 0.00 0.03 0.00 0.04 -0.07 -0.00 -0.01 -0.03 -0.01 0.02 -0.11 -0.01 -0.03 -0.05 -0.04 0.02 0.04 0.01 -0.02 0.05 0.00 -0.04 -0.11 -0.07 0.04 0.07 0.09 0.04 -0.02 0.00 0.05 0.12 0.03 -0.01 0.01 -0.00 -0.04 0.02 -0.01 -0.02 0.01 -0.00 0.02 0.02 0.01 -0.01 0.03 0.00 -0.03 -0.08 -0.03 -0.03 0.01 -0.01 0.02 -0.03 -0.00 -0.03 0.03 -0.00 0.01 0.05 0.01 0.22 0.06 -0.24 -0.04 -0.22 0.22 0.21 0.12 -0.05 0.12 0.11 0.07 -0.18 0.31 0.12 -0.06 -0.06 0.01 -0.10 -0.08 -0.06 0.02 0.03 0.01 -0.16 0.10 -0.02 0.19 0.15 -0.15 -0.17 -0.03 0.32 0.03 0.15 0.07 -0.12 -0.06 -0.04 0.03 -0.22 -0.03 -0.03 0.05 -0.02 0.00 -0.11 -0.02 -0.04 0.05 0.02 0.21 0.02 0.05 -0.01 -0.01 -0.00 -0.03 0.05 0.00 0.01 0.02 0.01 0.06 0.18 0.04 -0.04 -0.08 -0.02 -0.07 -0.07 -0.03 0.02 -0.02 0.00 0.03 -0.07 0.05 0.00 0.11 -0.02 0.05 0.02 0.02 -0.03 0.07 -0.03 0.00 -0.05 -0.01 0.05 0.02 0.02 -0.04 -0.03 -0.01 0.07 0.02 0.02 -0.02 0.03 0.00 0.03 -0.05 0.01 -0.05 -0.01 -0.01 0.00 -0.03 -0.00 0.04 -0.05 -0.00 -0.01 -0.04 -0.01 -0.07 -0.12 0.13 0.03 -0.00 -0.11 0.01 -0.09 -0.18 0.19 0.10 0.12 0.01 0.01 0.04 -0.03 0.15 0.04 0.04 -0.06 -0.01 0.34 -0.11 0.07 -0.36 0.20 -0.05 0.04 0.08 -0.16 -0.09 0.06 0.04 -0.10 0.00 0.18 -0.24 -0.15 -0.08 0.03 -0.31 -0.05 0.02 -0.03 0.02 -0.00 0.10 0.02 0.03 -0.03 -0.02 -0.30 -0.04 -0.08 0.02 -0.03 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.02 0.11 0.02 -0.03 0.06 -0.02 -0.03 -0.05 -0.02 0.01 -0.00 0.00 -0.10 0.08 -0.09 0.08 -0.10 0.08 0.04 0.03 0.02 0.09 -0.07 0.07 0.00 -0.01 -0.00 0.03 0.00 0.01 -0.07 -0.05 -0.03 0.03 -0.01 0.00 -0.02 -0.01 -0.00 -0.07 0.05 -0.03 -0.03 -0.01 -0.01 0.01 -0.00 0.00 0.03 -0.04 -0.00 -0.01 -0.02 -0.00 0.12 0.29 -0.16 -0.03 -0.12 0.26 0.11 0.20 0.28 -0.12 0.00 -0.22 -0.08 0.13 -0.05 0.03 -0.32 -0.06 -0.03 0.08 -0.00 0.17 -0.08 0.03 -0.18 0.07 -0.03 0.03 -0.07 0.22 0.08 -0.14 0.09 0.20 0.08 -0.29 -0.12 -0.07 -0.04 0.01 -0.06 -0.01 0.00 -0.01 0.01 -0.00 0.05 0.01 0.01 -0.01 -0.01 -0.14 -0.04 -0.04 0.00 -0.00 -0.00 0.01 0.01 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.13 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.10 -0.60 -0.26 0.07 0.05 -0.30 -0.03 0.66 -0.07 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.05 -0.05 -0.02 0.02 0.06 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.33 -0.17 0.05 0.31 -0.13 0.05 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.49 -0.36 -0.18 -0.03 0.54 0.09 -0.01 0.01 -0.00 0.00 -0.03 -0.00 -0.02 0.01 0.00 0.14 -0.02 0.03 -0.00 -0.01 -0.00 0.08 0.03 0.02 -0.04 -0.03 -0.01 -0.03 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.04 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.06 0.07 -0.00 -0.05 -0.01 -0.01 0.02 0.01 0.01 0.01 -0.03 -0.00 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 -0.12 -0.02 -0.03 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.00 -0.01 0.09 -0.07 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 -0.02 0.00 -0.00 0.05 -0.18 -0.02 0.28 -0.24 0.13 -0.08 0.61 0.09 0.32 -0.20 -0.07 0.44 -0.07 0.09 -0.01 0.04 -0.00 -0.08 0.02 -0.02 0.01 0.00 0.00 -0.07 0.04 -0.01 0.08 0.01 0.02 0.03 -0.02 0.00 0.03 -0.01 0.00 0.02 0.00 0.00 -0.04 -0.04 -0.01 0.04 0.05 0.02 -0.02 -0.00 -0.01 -0.07 0.13 0.01 -0.04 -0.09 -0.03 -0.05 -0.02 -0.02 0.01 -0.06 -0.01 -0.05 0.01 -0.01 0.01 0.00 0.01 -0.01 0.02 0.00 0.05 -0.04 0.01 0.04 -0.00 0.01 0.08 -0.01 0.02 0.02 -0.05 -0.04 -0.01 0.02 -0.01 0.03 0.02 -0.02 -0.06 -0.07 0.02 0.01 -0.04 0.01 0.01 0.05 -0.01 0.24 0.05 0.08 0.22 -0.17 0.03 -0.13 0.06 -0.02 -0.02 -0.00 -0.02 0.00 0.02 -0.04 -0.02 -0.02 0.02 -0.00 0.02 0.00 0.08 -0.32 -0.04 -0.20 0.17 -0.08 0.06 -0.37 -0.05 -0.23 0.15 0.04 0.55 -0.09 0.12 0.02 -0.09 -0.00 -0.09 0.06 -0.01 0.01 0.01 0.00 0.03 0.01 0.01 -0.12 0.01 -0.03 -0.08 -0.01 -0.02 0.07 -0.05 0.01 -0.02 0.00 -0.01 0.04 0.07 0.00 -0.06 -0.02 -0.02 0.04 -0.00 0.01 -0.07 0.00 -0.02 -0.02 0.06 0.01 0.15 0.05 0.04 -0.02 0.01 -0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 0.03 0.00 0.01 0.02 -0.01 0.00 0.08 -0.06 0.01 0.05 -0.04 0.01 -0.06 0.10 0.12 0.02 -0.03 -0.01 -0.14 -0.12 0.04 0.11 0.13 -0.03 -0.01 0.06 -0.03 -0.04 -0.07 0.04 -0.50 -0.10 -0.15 -0.10 0.05 -0.02 0.34 -0.11 0.06 0.03 -0.00 0.04 0.00 -0.05 0.06 0.04 0.04 -0.05 0.12 0.06 0.04 0.04 -0.16 -0.02 -0.14 0.11 -0.04 0.04 -0.17 -0.02 -0.15 0.10 0.01 0.42 -0.07 0.09 -0.01 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.02 -0.03 0.01 0.04 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.03 -0.05 -0.00 0.01 0.00 0.09 0.01 0.05 0.02 0.03 0.01 -0.00 -0.03 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.08 -0.01 -0.05 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.03 0.03 -0.00 -0.00 0.01 0.00 -0.25 0.13 0.40 0.22 -0.10 -0.31 -0.26 -0.22 0.01 0.08 0.03 0.04 0.10 0.12 -0.28 -0.20 -0.14 0.27 0.10 -0.02 0.05 0.11 -0.07 0.01 -0.10 0.03 -0.02 0.15 0.02 0.11 -0.02 -0.14 0.21 0.13 0.15 -0.15 0.00 -0.00 0.00 -0.00 0.03 0.00 0.02 -0.02 -0.00 -0.00 -0.02 -0.00 0.01 -0.02 0.00 -0.07 0.01 -0.02 0.01 -0.07 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.14 -0.00 -0.03 -0.06 0.03 -0.01 0.11 0.00 0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.03 0.01 0.04 0.07 0.02 -0.02 -0.01 -0.02 0.08 0.06 0.03 -0.03 -0.07 -0.02 0.15 0.07 0.05 -0.01 -0.04 -0.01 -0.02 -0.05 -0.01 0.02 0.01 0.02 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.07 -0.01 -0.10 -0.13 0.06 0.16 -0.07 -0.06 0.03 0.03 0.05 -0.01 -0.06 -0.03 0.13 0.04 0.05 -0.06 -0.44 -0.06 -0.14 0.36 -0.22 0.05 -0.46 0.15 -0.08 -0.06 -0.02 -0.02 0.02 0.04 -0.07 -0.04 -0.06 0.04 -0.02 -0.01 -0.01 -0.04 0.19 0.02 -0.01 -0.00 -0.01 0.00 -0.03 -0.00 -0.01 -0.00 0.00 -0.30 0.05 -0.06 0.00 0.00 -0.00 0.06 -0.05 0.01 0.03 -0.00 0.01 0.18 0.05 0.05 -0.05 -0.02 -0.02 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 -0.00 0.00 -0.02 0.03 0.02 0.02 -0.20 -0.01 -0.05 -0.01 -0.01 -0.01 -0.00 0.18 0.03 0.06 -0.01 0.01 -0.02 -0.03 -0.01 -0.17 0.02 -0.04 -0.09 0.06 -0.01 0.02 0.01 0.01 0.12 -0.01 0.03 0.05 -0.12 -0.01 -0.16 0.15 -0.01 -0.01 0.03 0.00 0.03 0.02 -0.05 -0.09 0.03 0.14 0.02 -0.00 0.02 0.08 0.08 -0.04 -0.06 -0.01 0.12 0.05 0.01 -0.07 0.01 -0.00 -0.02 0.54 -0.34 0.07 0.09 -0.02 0.02 -0.05 -0.02 -0.01 0.02 0.03 -0.06 -0.03 -0.05 0.02 0.35 0.14 0.11 0.05 -0.00 0.01 0.08 -0.09 -0.02 -0.01 -0.11 -0.02 0.07 -0.10 0.02 -0.08 -0.13 -0.04 -0.01 0.03 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.02 -0.06 -0.01 -0.01 0.00 -0.00 0.01 -0.02 -0.00 0.04 0.00 -0.08 -0.02 0.03 0.03 0.03 -0.01 0.00 0.01 -0.06 -0.04 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.02 0.02 -0.00 0.00 0.00 0.00 -0.11 0.10 0.17 -0.32 0.14 0.45 -0.26 -0.24 0.09 0.38 0.28 -0.03 -0.16 0.00 0.24 -0.10 0.06 0.18 0.21 -0.02 0.01 -0.09 0.05 -0.01 0.05 -0.02 0.01 -0.09 -0.08 0.11 0.08 -0.02 -0.05 -0.02 -0.08 -0.06 -0.07 -0.03 -0.02 0.00 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.05 0.00 -0.04 0.02 -0.00 -0.05 -0.02 -0.02 0.13 -0.06 0.02 0.02 -0.02 0.00 -0.01 0.04 0.01 -0.05 0.14 0.01 0.02 -0.01 -0.02 -0.02 0.01 0.01 -0.10 0.05 -0.02 0.02 -0.02 -0.02 0.07 -0.02 0.01 -0.07 -0.02 -0.02 -0.04 -0.04 -0.01 -0.07 0.04 -0.01 0.07 -0.03 0.01 -0.01 0.02 -0.00 0.01 -0.06 -0.01 -0.03 -0.02 -0.01 0.17 -0.15 0.01 -0.00 -0.03 -0.01 -0.10 0.02 0.16 -0.06 0.03 0.10 0.06 0.03 -0.06 0.06 0.04 0.03 -0.08 0.03 0.10 -0.09 0.04 0.15 -0.01 -0.03 -0.01 0.36 -0.18 0.06 -0.34 0.17 -0.05 -0.02 -0.04 0.07 0.03 -0.03 0.01 -0.00 -0.02 -0.03 0.38 0.21 0.13 -0.06 0.30 0.04 -0.08 0.12 0.04 0.00 0.19 0.04 -0.06 0.13 -0.03 0.16 0.03 0.04 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.06 -0.00 0.03 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.04 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.04 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 0.15 -0.18 -0.22 -0.21 0.18 0.23 0.16 0.14 -0.03 -0.06 -0.06 0.05 0.27 -0.15 -0.36 -0.36 0.18 0.53 -0.07 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.03 -0.01 0.06 -0.02 -0.08 0.12 0.05 0.06 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.04 -0.01 -0.03 0.02 -0.00 0.02 -0.01 0.00 -0.03 0.05 0.03 0.01 -0.02 0.01 -0.01 0.04 0.00 -0.05 0.02 0.06 0.00 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.02 0.01 -0.00 -0.03 0.00 -0.02 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.22 -0.03 -0.34 -0.00 0.05 -0.03 -0.25 -0.20 0.16 0.39 0.32 -0.19 0.26 -0.13 -0.37 0.12 -0.04 -0.20 0.12 -0.02 0.03 0.08 -0.04 0.01 -0.11 0.05 -0.02 0.05 0.08 -0.12 -0.05 0.03 -0.04 0.07 0.06 -0.02 0.11 0.07 0.04 -0.02 0.07 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.11 0.00 0.03 0.00 -0.00 0.00 0.02 -0.01 0.00 0.03 -0.00 0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.11 0.04 -0.02 0.10 -0.12 0.00 0.02 -0.03 -0.01 0.01 0.01 -0.01 -0.04 0.16 0.02 0.02 -0.01 -0.03 -0.04 -0.10 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.02 0.01 0.15 -0.06 0.02 0.00 0.02 -0.00 -0.10 -0.10 -0.04 -0.02 0.09 0.01 -0.12 0.13 -0.00 0.00 0.02 0.00 -0.10 0.01 0.15 -0.01 -0.02 0.02 0.13 0.10 -0.07 -0.28 -0.22 0.12 -0.12 0.06 0.18 -0.06 0.02 0.09 0.01 0.04 0.00 0.20 -0.09 0.03 -0.28 0.15 -0.04 -0.03 -0.05 0.06 0.01 -0.01 0.03 -0.04 -0.03 0.02 0.35 0.22 0.12 -0.03 0.12 0.02 0.07 -0.10 -0.03 -0.00 -0.16 -0.03 0.05 -0.11 0.02 0.36 -0.02 0.08 0.00 -0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.04 0.05 0.02 -0.02 0.00 -0.02 0.09 0.02 0.03 -0.02 0.04 0.00 0.04 0.02 -0.01 -0.09 -0.05 0.06 -0.07 0.04 -0.01 -0.00 -0.00 0.02 -0.08 -0.02 -0.02 -0.02 -0.13 -0.03 0.03 0.01 0.01 0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.05 -0.01 0.01 0.10 0.02 -0.02 0.01 -0.00 -0.00 0.01 0.00 -0.15 0.01 0.21 0.04 0.04 -0.07 0.45 0.26 -0.30 0.32 0.35 -0.24 0.05 -0.03 -0.07 0.03 -0.04 -0.04 -0.14 -0.02 -0.05 -0.08 0.04 -0.01 0.15 -0.07 0.02 0.03 0.02 0.00 0.01 -0.01 -0.03 0.02 0.02 -0.01 0.02 -0.03 -0.00 0.05 -0.31 -0.04 0.02 -0.01 0.00 -0.00 -0.02 -0.00 0.02 -0.01 0.00 -0.15 0.05 -0.03 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.06 -0.04 -0.02 0.00 0.01 -0.01 -0.09 -0.02 -0.02 0.03 -0.06 -0.00 0.06 0.01 -0.04 -0.09 -0.06 0.05 0.07 -0.04 0.01 -0.02 0.00 0.05 0.08 0.02 0.02 0.02 0.11 0.02 0.00 0.02 0.00 -0.04 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.05 0.01 -0.01 -0.10 -0.02 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.24 0.03 0.32 -0.00 0.05 0.02 0.46 0.27 -0.31 0.19 0.24 -0.19 0.10 -0.04 -0.15 0.09 -0.07 -0.14 0.05 0.01 0.00 0.08 -0.03 0.01 -0.15 0.08 -0.02 0.04 0.02 -0.01 -0.01 0.01 -0.02 0.02 0.04 0.01 -0.03 0.02 -0.00 -0.05 0.31 0.04 0.00 -0.01 -0.01 0.00 -0.02 -0.00 -0.00 -0.02 0.01 0.15 -0.05 0.03 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.02 -0.00 0.07 -0.03 -0.11 0.03 0.05 -0.00 -0.01 0.02 -0.00 -0.07 0.02 0.10 -0.02 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 -0.01 -0.01 -0.00 0.01 0.03 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.21 0.04 0.28 -0.24 0.06 0.41 -0.10 -0.09 0.03 -0.31 -0.25 0.19 0.24 -0.10 -0.38 0.20 -0.07 -0.29 -0.04 -0.00 0.01 -0.01 0.00 -0.00 0.04 -0.02 0.01 0.04 0.03 -0.07 -0.08 0.07 -0.03 0.05 0.10 0.03 0.02 0.00 0.00 0.02 -0.08 -0.01 -0.01 0.01 0.00 0.00 0.02 0.00 -0.01 0.01 -0.00 -0.06 0.00 -0.01 -0.00 0.04 0.00 -0.01 0.00 -0.00 0.02 0.05 0.01 -0.04 -0.24 -0.05 0.02 -0.00 0.00 0.06 -0.21 -0.02 -0.10 -0.00 -0.02 -0.01 0.01 0.02 -0.02 -0.02 0.00 -0.03 0.19 0.02 0.01 -0.00 -0.02 -0.13 0.15 -0.00 0.18 0.33 0.10 0.00 0.01 0.00 0.09 -0.09 0.01 -0.02 -0.04 -0.01 -0.01 0.00 0.01 -0.12 -0.10 -0.04 0.07 0.12 0.04 0.03 -0.11 -0.01 -0.00 -0.01 -0.00 0.02 -0.00 -0.02 0.06 -0.01 -0.10 0.03 0.02 -0.03 0.10 0.08 -0.06 -0.05 0.02 0.07 -0.03 0.00 0.04 0.04 -0.02 0.00 0.13 -0.11 0.01 0.06 -0.08 -0.00 0.01 0.03 -0.02 0.02 -0.01 -0.04 0.03 -0.01 -0.03 0.22 0.13 0.08 0.12 -0.33 -0.03 -0.04 0.05 0.02 0.00 0.08 0.01 -0.03 0.06 -0.01 -0.46 -0.15 -0.14 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.06 0.04 -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 0.03 0.02 -0.03 -0.00 0.02 -0.03 -0.01 -0.02 0.01 0.04 0.04 -0.04 0.06 -0.04 -0.07 0.04 -0.04 -0.07 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.15 -0.40 0.36 -0.12 -0.02 0.55 -0.43 -0.07 0.37 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 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.04 0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.03 0.07 0.01 0.05 -0.08 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.02 -0.02 0.00 -0.02 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.04 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.02 -0.00 -0.37 0.34 -0.01 0.08 0.67 0.14 -0.36 0.34 -0.04 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.05 0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.41 -0.23 0.12 -0.16 -0.12 0.69 -0.44 0.21 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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.01 -0.02 -0.01 -0.05 -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 0.01 -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 -0.25 -0.38 -0.05 0.24 -0.30 0.22 -0.06 0.38 0.32 0.35 -0.08 0.36 -0.10 0.13 -0.10 0.11 0.16 0.01 -0.03 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.02 0.03 -0.02 0.02 0.00 -0.01 0.03 0.03 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.03 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.06 0.00 -0.02 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.22 0.41 0.11 -0.24 0.30 -0.24 -0.04 0.38 0.30 0.30 -0.12 0.35 0.11 -0.14 0.12 -0.09 -0.19 -0.06 -0.03 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.01 -0.02 0.03 -0.04 0.02 0.05 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 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 0.01 -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 -0.10 -0.15 -0.03 0.10 -0.12 0.09 -0.01 -0.04 -0.02 -0.01 0.02 -0.04 0.18 -0.26 0.27 -0.24 -0.34 0.00 -0.01 -0.00 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.15 -0.22 0.16 -0.32 0.37 -0.15 0.22 0.41 0.07 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.03 0.04 -0.00 -0.02 -0.01 0.04 0.04 -0.02 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 0.00 -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 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.03 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.03 -0.05 -0.02 0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.02 0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.08 0.04 -0.01 -0.07 0.04 -0.01 0.03 0.02 -0.01 0.04 -0.04 0.01 -0.03 -0.03 0.00 -0.03 -0.00 -0.01 -0.02 0.05 0.00 0.21 0.37 0.54 -0.03 -0.18 -0.04 0.39 0.51 -0.24 0.02 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 0.02 0.02 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.16 -0.07 -0.05 -0.00 -0.00 0.00 -0.02 0.18 0.03 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.15 -0.08 0.02 0.13 -0.07 0.02 0.00 0.00 0.00 -0.01 0.08 0.01 -0.06 -0.04 -0.02 0.01 0.00 0.00 0.01 0.02 0.01 0.01 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.05 -0.03 -0.04 0.01 -0.03 -0.00 0.01 -0.02 0.01 0.01 0.00 -0.03 -0.00 -0.01 -0.49 0.23 -0.08 -0.47 0.22 -0.07 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.25 -0.08 -0.07 -0.10 0.21 0.01 -0.08 -0.13 -0.19 0.01 0.07 0.02 -0.14 -0.18 0.09 0.09 -0.07 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 -0.00 -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 -0.04 -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 0.01 -0.02 -0.04 -0.01 -0.00 0.03 -0.01 -0.03 -0.00 -0.02 0.00 -0.01 -0.02 -0.04 0.06 0.00 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.58 0.08 0.38 0.26 -0.18 -0.35 -0.19 0.30 0.39 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.07 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 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.12 0.18 0.02 -0.10 0.14 -0.12 0.02 -0.01 -0.03 -0.02 0.01 -0.03 -0.28 0.32 -0.24 0.24 0.41 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.19 0.15 -0.26 0.31 -0.14 0.18 0.36 0.08 0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.05 -0.00 -0.00 -0.00 -0.00 -0.06 0.01 -0.01 0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 0.12 0.01 0.00 -0.01 0.00 0.15 -0.02 0.03 -0.03 0.04 0.00 -0.00 -0.01 -0.00 -0.08 -0.08 -0.03 -0.01 -0.10 -0.02 0.00 -0.00 -0.00 0.20 0.05 0.06 -0.11 0.16 0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.01 0.01 -0.02 0.00 0.03 0.02 0.02 -0.01 0.02 -0.03 0.03 -0.02 0.02 0.03 0.01 0.04 0.00 0.01 -0.00 -0.15 -0.03 -0.10 -0.09 -0.04 -0.01 -0.01 0.01 -0.02 0.02 -0.01 0.01 0.03 0.01 -0.45 -0.43 -0.18 -0.05 -0.57 -0.11 0.03 0.00 0.03 -0.00 -0.04 -0.01 0.03 0.01 -0.01 0.12 -0.02 0.02 -0.01 -0.02 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.16 -0.03 -0.04 0.02 0.00 0.00 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.04 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.10 0.05 0.04 -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 0.04 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.12 0.12 0.02 -0.09 -0.08 0.00 -0.00 -0.01 0.03 -0.01 -0.01 0.00 0.89 0.21 0.25 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.03 -0.01 0.02 -0.01 0.00 -0.03 0.01 -0.01 -0.01 0.05 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.05 -0.06 0.00 -0.02 0.00 -0.00 0.07 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.13 0.40 0.04 -0.00 -0.00 -0.00 -0.00 -0.21 -0.04 -0.10 0.01 -0.02 0.01 -0.06 -0.00 0.16 -0.23 -0.00 -0.13 0.20 0.00 0.00 0.00 0.00 0.03 0.18 0.04 0.05 -0.32 -0.04 0.03 0.03 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.31 -0.03 -0.08 0.29 0.01 0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.23 0.01 -0.05 -0.02 0.39 0.06 0.01 -0.00 0.01 0.00 -0.02 -0.00 0.01 -0.00 -0.00 -0.23 0.05 -0.05 -0.00 0.03 0.00 -0.04 0.01 -0.01 -0.08 -0.08 -0.03 0.05 0.01 0.01 0.01 0.01 0.00 0.04 -0.01 0.01 0.15 -0.14 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.11 -0.11 -0.05 0.00 -0.00 0.00 0.33 0.09 0.09 -0.31 0.13 -0.05 -0.02 -0.05 -0.01 0.17 0.02 0.04 -0.25 -0.01 -0.06 -0.00 -0.00 -0.00 -0.21 -0.14 -0.07 0.10 0.11 0.04 0.16 0.16 0.07 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.04 -0.01 0.01 -0.12 0.18 0.00 0.19 -0.24 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.24 0.18 0.09 0.14 -0.16 0.00 0.05 -0.02 0.02 -0.00 -0.12 -0.02 0.06 -0.02 0.00 -0.33 0.00 -0.08 0.01 -0.06 -0.00 0.02 -0.02 -0.00 -0.04 -0.04 -0.02 -0.07 0.02 -0.01 -0.01 -0.02 -0.01 -0.20 0.04 -0.04 -0.19 0.13 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.13 0.06 -0.02 -0.00 0.00 -0.00 0.26 0.01 0.06 0.39 -0.20 0.06 0.03 0.09 0.02 0.14 -0.05 0.02 -0.19 0.02 -0.04 0.00 0.00 0.00 -0.10 -0.04 -0.03 0.06 0.01 0.02 0.03 0.05 0.02 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.03 -0.01 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.08 0.01 -0.01 -0.13 0.08 -0.02 0.14 -0.15 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 0.08 0.03 0.07 -0.04 0.01 0.02 -0.04 -0.02 -0.01 -0.03 -0.01 0.01 -0.04 0.02 0.63 -0.05 0.14 0.01 -0.04 0.00 -0.06 -0.02 -0.02 -0.25 -0.24 -0.10 -0.02 0.00 -0.00 0.04 -0.01 0.01 0.02 -0.03 -0.00 -0.08 -0.06 -0.03 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.07 0.02 0.02 0.00 0.00 -0.00 -0.19 -0.02 -0.05 0.15 0.02 0.04 -0.05 0.05 -0.01 -0.08 0.01 -0.02 0.13 -0.01 0.03 0.00 0.00 0.00 0.07 0.04 0.02 -0.04 -0.02 -0.01 0.41 0.42 0.17 -0.00 0.03 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.05 -0.02 0.01 0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.17 -0.04 -0.04 0.10 -0.08 0.01 -0.09 0.11 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.06 -0.03 -0.05 0.04 -0.01 0.14 -0.09 -0.00 -0.01 -0.27 -0.05 0.13 -0.09 0.03 -0.37 -0.03 -0.09 0.13 -0.37 -0.00 -0.00 0.01 0.00 0.02 0.03 0.01 0.08 -0.05 0.01 0.13 -0.09 0.02 0.04 0.00 0.01 0.04 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.03 0.01 -0.04 0.06 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.12 0.02 -0.02 -0.39 0.63 -0.04 0.00 -0.02 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.03 -0.05 -0.02 0.00 -0.00 -0.00 -0.04 0.00 0.02 -0.01 -0.02 0.07 -0.10 -0.23 -0.07 -0.14 0.03 -0.06 0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.29 -0.05 0.11 0.10 -0.06 0.01 0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.01 0.01 -0.01 -0.07 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 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.06 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.15 0.10 -0.12 0.11 0.10 0.05 -0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.30 -0.28 -0.12 0.59 -0.38 0.49 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.07 0.04 -0.02 -0.02 -0.01 -0.03 0.02 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 0.00 -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 0.01 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 -0.28 0.18 -0.23 0.52 0.52 0.21 -0.01 0.01 -0.01 0.03 -0.06 -0.03 -0.01 -0.01 -0.00 -0.17 0.12 -0.15 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.14 0.09 -0.17 -0.16 -0.06 0.19 -0.12 0.16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -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 -0.02 -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 -0.11 0.07 -0.09 0.24 0.24 0.10 -0.01 0.01 -0.01 0.01 -0.03 -0.02 -0.04 -0.05 -0.01 -0.06 0.04 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.20 -0.35 -0.23 0.41 0.39 0.14 -0.36 0.23 -0.31 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.01 0.03 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.05 -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 0.01 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 -0.35 0.24 -0.30 -0.08 -0.09 -0.03 0.18 -0.13 0.16 -0.04 0.07 0.04 0.48 0.50 0.18 0.16 -0.12 0.14 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 -0.06 -0.04 -0.09 -0.09 -0.03 -0.11 0.07 -0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.35 0.34 -0.40 -0.42 0.04 -0.09 0.12 0.16 0.60 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.03 0.01 -0.05 0.00 -0.00 0.00 0.03 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 -0.01 -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 -0.15 0.11 -0.13 -0.09 -0.10 -0.04 0.49 -0.36 0.43 -0.15 0.29 0.18 -0.26 -0.27 -0.10 -0.12 0.09 -0.11 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 0.01 0.10 0.10 0.04 0.09 -0.06 0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.00 -0.04 -0.01 -0.00 -0.03 0.00 -0.00 0.00 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 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 0.42 -0.29 0.35 0.29 0.30 0.11 0.24 -0.18 0.22 -0.12 0.23 0.15 0.12 0.13 0.05 0.11 -0.08 0.09 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.18 -0.18 -0.06 -0.18 0.12 -0.15 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.03 -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 -0.07 -0.02 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.13 -0.09 0.11 0.10 0.11 0.04 0.03 -0.02 0.02 -0.03 0.06 0.04 0.21 0.22 0.08 0.15 -0.11 0.13 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 0.04 0.02 0.44 0.44 0.14 0.40 -0.27 0.36 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 0.04 -0.08 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 0.05 0.05 0.02 -0.05 0.03 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.38 0.63 0.44 0.22 0.19 0.07 -0.27 0.16 -0.25 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 0.05 -0.07 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 0.06 -0.07 -0.00 -0.00 -0.00 -0.30 0.22 -0.28 -0.34 0.66 0.45 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.09 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.40 -0.38 0.43 0.01 0.00 -0.02 0.15 0.19 0.66 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.01 -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 0.15 0.16 -0.20 0.88 -0.08 0.19 0.04 0.07 0.28 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 0.03 -0.04 0.00 -0.06 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.05 -0.01 -0.13 -0.30 -0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.35 0.49 0.00 0.69 0.04 0.17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.05 -0.01 -0.00 -0.00 -0.00 0.03 -0.05 -0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.06 -0.02 0.26 0.58 0.16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.40 0.56 0.00 -0.28 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.05 -0.01 0.00 -0.00 -0.00 -0.02 0.03 0.00 -0.06 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 0.01 0.26 0.60 0.17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.21 -0.30 -0.00 0.61 0.03 0.15 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.39 0.88 0.24 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 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 0.02 -0.07 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.25 0.96 0.10 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 0.98 0.19 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.99491 15.99491 15.99491 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 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 1.00783 290.13789 0.99945 0.03238 -0.00705 -0.03242 0.99946 -0.00594 0.00685 0.00617 0.99996 asymmetric 1 0.01592 0.01110 0.00714 0.33176 0.23132 0.14872 835510.0 18.14 38.18 74.71 80.37 106.79 115.87 133.19 144.31 180.45 195.34 228.44 237.12 314.83 354.00 359.89 377.13 390.73 431.91 443.94 473.41 504.00 572.35 596.60 602.85 622.11 768.18 800.75 827.50 912.60 939.45 959.25 1019.62 1058.70 1071.30 1076.44 1085.00 1093.35 1104.32 1127.07 1154.47 1160.59 1231.59 1246.80 1248.05 1286.27 1355.07 1369.85 1387.36 1418.50 1426.37 1436.92 1495.07 1506.82 1540.89 1591.94 1628.42 1638.88 1660.48 1688.81 1690.67 1709.55 1739.58 1749.02 1782.02 1823.21 1830.66 1861.67 1874.16 1914.10 1924.53 1947.37 1953.90 2009.66 2013.24 2023.74 2035.76 2038.03 2122.01 2135.37 2139.67 2141.96 2154.50 2156.65 2157.00 2160.08 2172.55 2174.18 2310.09 2357.18 2368.12 2394.88 2426.48 2557.36 4321.03 4333.37 4339.48 4364.82 4374.90 4379.20 4404.43 4430.20 4436.67 4462.13 4476.32 4528.96 4564.67 4583.29 4598.87 4679.45 4849.02 5088.43 0.318229 0.338171 0.339115 0.267162 -989.080887 -989.060945 -989.060001 -989.131954 212.206 74.260 151.438 0.000 0.000 0.000 0.889 2.981 42.893 0.889 2.981 34.598 210.428 68.298 73.948 1 0.593 1.987 7.551 2 0.593 1.984 6.073 3 0.596 1.977 4.743 4 0.596 1.975 4.598 5 0.599 1.966 4.038 6 0.600 1.962 3.878 7 0.602 1.954 3.605 8 0.604 1.949 3.448 9 0.610 1.928 3.015 10 0.614 1.918 2.863 11 0.621 1.893 2.564 12 0.623 1.886 2.494 13 0.647 1.812 1.969 14 0.661 1.769 1.759 15 0.663 1.763 1.730 16 0.669 1.742 1.648 17 0.675 1.726 1.586 18 0.693 1.673 1.416 19 0.698 1.657 1.370 20 0.712 1.617 1.265 21 0.727 1.575 1.165 22 0.764 1.475 0.971 23 0.778 1.438 0.910 24 0.782 1.429 0.895 25 0.793 1.400 0.851 26 0.889 1.175 0.579 27 0.912 1.125 0.531 28 0.931 1.085 0.494 0.308405e+24 23.489121 54.085701 0.195434e+09 8.290999 19.090731 0.100000e+01 0.000000 0.000000 0.194250e+09 8.288361 19.084655 0.812384e+07 6.909762 15.910314 s ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0027 1.6297 0.3596 1.6689 -107.9613 -125.7233 -126.7843 -0.7578 4.1799 -0.1799 12.1950 -5.5670 -6.6280 -0.7578 4.1799 -0.1799 25.6071 65.0187 -10.3153 -33.2241 12.1956 6.1539 -16.2668 11.5637 -4.1136 -2.8053 -5401.7053 -3557.7287 -600.0785 -66.0750 138.5611 -219.1688 -28.8858 3.1150 18.4946 -1379.4434 -1105.6410 -707.0595 41.7892 26.2088 4.0717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.399116 5.286E-9 6.051E-6 0.318229 0.3381712 -989.0609449 -989.0600007 -989.131954 8.7244075,-4.0026253,-4.7217822,-1.525707,3.4930508,-0.2385775 C01 [X(C14H18N4O3)] 0.089055 0.6470959 -0.0665685 -0.8745326 -0.0973005 -0.0689028 -0.2567858 -1.1903093 -0.0083747 -0.1219524 0.0009504 -0.3705036 -1.7288896 -0.9089211 -0.2860527 -0.5906445 -0.9990343 -0.1010996 -0.2950193 -0.1634973 -0.3537167 -0.7851439 0.2182574 -0.1167302 -0.1486241 -1.3776975 0.0227001 -0.0887861 0.1525329 -0.3921981 -1.1039893 0.285699 -0.2177571 0.1295404 -1.5521815 0.0817007 -0.2511828 0.1867648 -0.1478928 -1.3183426 0.3047051 -0.102501 0.221837 -0.7506255 -0.0115795 -0.3263163 0.047639 -0.4830764 -1.3479396 -0.1883529 -0.2328176 0.1955973 -0.4545999 0.0499955 -0.3032191 -0.0268945 -0.2755204 -1.9282327 -1.1193296 -0.295658 -1.1513971 -1.9715219 -0.1856167 -0.2722316 -0.1168054 -0.3671366 0.057059 -0.0135341 0.0260267 0.0386727 0.0826979 -0.0252277 0.0096105 -0.0235386 -0.0100631 0.5447579 -0.268038 0.0150348 -0.4351117 0.4317563 0.0227203 0.1295641 -0.0197245 0.2960003 0.8380432 -0.1653798 0.1680075 -0.2479319 -0.1994772 -0.0449636 0.2316012 -0.0326627 0.0867487 0.1568608 -0.0055136 0.0334214 0.0081609 0.0531328 0.0076184 0.0574051 -0.0024835 0.1114699 0.4826146 0.1982188 0.0837281 0.6575093 0.1592983 0.1390516 0.044847 0.0440389 0.0734546 2.2500379 1.0843388 0.3829697 0.1528863 1.3488579 -0.0113937 0.4635309 0.1756748 0.3532151 2.0079696 -0.5346052 0.3356605 -0.1858432 1.9811016 -0.1139956 0.5287936 -0.2086576 0.4022228 0.0425909 0.1098046 0.0341358 0.0436767 0.073242 -0.0036949 0.0339659 0.015366 -0.1019337 0.0604359 -0.0115933 0.0536362 0.0046215 0.0450146 -0.0163179 0.0524729 -0.0214267 -0.1371232 0.0809801 -0.0015522 0.050293 -0.0241926 0.1191538 0.0002728 0.0270214 -0.0149973 0.0428006 -0.1699597 -0.0518164 0.0015421 0.1549378 0.0983584 0.0148821 -0.0192931 -0.033287 -0.1568158 -0.0647311 -0.0175543 0.0286146 -0.2047986 -0.0909901 -0.0574791 0.0407187 -0.0094444 -0.1375399 2.2046949 0.8297979 0.4039944 1.2418221 2.671394 0.1515345 0.3373817 -0.0209557 0.4102692 0.5209325 0.2745952 0.0384422 0.4644109 0.8214861 0.0811504 0.0109161 0.0172696 0.2931839 -0.0259029 -0.0651381 -0.0639367 -0.0497125 0.0388234 -0.0097572 -0.0589659 -0.0311768 -0.0513592 -0.076171 0.1440059 -0.0084153 0.1118019 -0.1147805 0.046305 0.0263374 0.0320913 0.0350112 -0.0901963 0.0316174 -0.1049974 -0.0004598 0.011013 -0.0842075 -0.0751276 -0.0287359 -0.0279109 -0.0130889 -0.0536765 0.0877698 0.046258 -0.0543331 0.061141 0.046658 0.0288643 0.0050852 -0.0308509 0.0904185 -0.0013738 0.0849828 -0.0979865 0.0175313 -0.033436 0.0349515 0.0170067 -0.0644494 -0.0581135 -0.066219 -0.0525651 0.0193891 -0.0358927 -0.0853017 -0.0612549 -0.0998467 0.1447525 -0.0300664 -0.0294636 -0.1445887 0.6345905 -0.0247948 -0.0090349 -0.0108821 0.2485288 0.1592213 0.0076873 -0.0034745 -0.0027026 0.0552237 0.0078817 0.0012768 0.0075849 0.1392535 0.0730213 0.0123179 -0.019675 0.0349808 -0.0546124 0.0264872 -0.0230138 0.0220295 0.1429411 -0.0278574 -0.0671745 0.0914623 -0.1132405 -0.0488299 0.0821433 0.0908951 0.0326881 -0.0168714 -0.0276265 0.1019938 0.0074874 0.1410031 -0.0889049 -0.0072201 -0.0241734 0.0505478 0.021952 -0.0515531 -0.0498589 -0.1210328 -0.0191005 0.0398391 -0.0596686 -0.0491928 -0.0429686 -0.0519928 -0.0171703 -0.0784013 -0.0309115 -0.0837761 -0.0112508 -0.0059556 -0.0328132 -0.0062844 0.1355611 -0.0851991 0.0286902 -0.0577667 0.0289816 0.0654635 0.013998 -0.0594569 0.01387 0.1266833 0.011635 0.0523531 0.0842144 -0.0788178 -0.0713768 -0.056909 0.0445036 -0.0737734 -0.0219329 -0.1292019 -0.0610183 -0.0502565 0.0117459 0.0392141 0.0082039 -0.0546747 -0.0083183 0.0782027 0.0522804 -0.0025107 -0.0426563 -0.0983213 -0.0472193 0.0060613 0.0183951 0.0846042 -0.0851685 0.2731408 0.0749478 -0.0058421 0.1151874 0.3866811 0.0227692 -0.0127035 0.0103015 0.2690118 280.4399631|20.5561614|227.3742503|23.8432701|0.8343087|136.6269465 -0.000000242 0.000014760 0.000001008 -0.000004821 0.000009096 -0.000002309 -0.000011606 0.000017297 -0.000004905 -0.000003216 0.000023481 -0.000018011 -0.000003908 0.000003741 0.000000221 -0.000011074 0.000003370 -0.000004927 0.000001356 -0.000001139 -0.000001626 -0.000000738 -0.000004735 -0.000000309 -0.000000309 0.000000676 0.000003064 -0.000010082 -0.000002161 0.000006277 0.000001930 0.000000650 -0.000003326 0.000002188 -0.000002577 0.000002988 -0.000000423 -0.000010124 0.000006064 0.000009995 -0.000028868 0.000008183 0.000004582 0.000003285 -0.000002075 -0.000000137 -0.000004147 -0.000001074 0.000000829 0.000000934 0.000001509 -0.000001249 0.000001630 -0.000000795 0.000002634 0.000000224 -0.000000428 0.000018961 -0.000020105 0.000008519 0.000002492 -0.000008780 0.000001274 0.000000684 0.000001655 0.000000994 -0.000001043 0.000001799 0.000002404 0.000000192 -0.000001131 -0.000000857 -0.000000315 -0.000001502 0.000000881 0.000000010 -0.000000258 0.000000356 -0.000000457 -0.000000463 0.000000318 -0.000002232 -0.000000661 -0.000003540 0.000000974 0.000000138 0.000000157 0.000001963 0.000000589 -0.000000185 -0.000000133 -0.000000653 0.000000367 -0.000000207 -0.000000246 0.000000571 0.000000140 -0.000000344 0.000001152 0.000000174 0.000001058 -0.000000371 0.000000595 -0.000001001 -0.000000190 -0.000000506 0.000001761 -0.000001406 0.000000001 0.000001217 -0.000000252 -0.000000481 0.000001654 0.000000030 0.000003476 -0.000000120 0.000000248 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] 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 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #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 benomyl CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 2 2 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 1 5.6000000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1687.8527697279 39 39 39 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 -0.0362056746 0.000000 6.266603 0.000000 6.322004 2.256161 0.000000 2.301145 4.607370 4.149318 0.000000 2.283089 4.339592 5.040213 2.354060 0.000000 4.492021 4.158102 2.660186 2.214788 4.187189 0.000000 4.212880 2.224527 2.335000 2.383845 2.706651 2.413125 0.000000 3.445242 5.800252 6.922630 4.454324 2.496175 6.295697 4.700226 0.000000 2.821776 5.282357 6.341211 3.725034 1.460588 5.640962 4.022611 1.533440 0.000000 2.824575 5.723733 4.773657 1.415281 3.682066 2.244277 3.538886 5.606791 4.952889 0.000000 4.499546 5.042310 6.386533 4.849380 3.064817 6.276371 4.425991 1.531879 2.565378 6.088448 0.000000 4.173954 5.488989 4.035672 2.260792 4.592968 1.389669 3.541558 6.625652 5.985128 1.402893 6.857185 0.000000 3.614219 3.446675 2.756097 1.393445 2.877116 1.358537 1.311821 5.028344 4.328698 2.279625 5.032213 2.260474 0.000000 1.216991 5.054233 5.182523 1.449789 1.343103 3.629778 3.011182 3.237409 2.437079 2.523680 3.971134 3.656570 2.555484 0.000000 2.891377 7.081550 6.152852 2.570353 4.482809 3.566435 4.873421 6.115883 5.526580 1.391212 6.832790 2.427784 3.652159 3.163422 0.000000 5.248772 6.676591 4.949962 3.591082 5.942246 2.525183 4.864288 7.911763 7.304898 2.443186 8.168687 1.387464 3.618624 4.918616 2.852331 0.000000 5.525450 6.152953 7.425255 5.993952 4.470956 7.328001 5.663419 2.550036 3.928360 7.096570 1.531051 7.843169 6.195130 5.171922 7.736963 9.073922 0.000000 4.271498 8.026099 6.771649 3.761166 5.839992 4.112017 5.887101 7.477938 6.920621 2.379979 8.137979 2.745949 4.592105 4.538609 1.396623 2.430304 8.973340 0.000000 5.263672 7.860051 6.275522 4.157461 6.452778 3.721741 5.889736 8.267532 7.691717 2.771790 8.725934 2.373594 4.585794 5.254888 2.443159 1.394623 9.572408 1.398843 0.000000 5.573098 1.348068 1.229229 3.614824 4.006470 2.828757 1.368476 5.817466 5.223345 4.561689 5.276588 4.184184 2.303521 4.377134 5.946362 5.337383 6.405885 6.792324 6.545768 0.000000 7.682290 1.436589 2.635808 5.916317 5.774969 5.094282 3.549869 7.132653 6.676083 6.918877 6.235997 6.478551 4.653086 6.468843 8.302047 7.528038 7.207849 9.135417 8.806230 2.357538 0.000000 2.958089 6.280652 7.090938 4.204697 2.742805 6.117602 4.900632 1.095529 2.148762 5.162313 2.167582 6.254337 4.967552 3.016570 5.504880 7.453088 2.782592 6.821764 7.680161 6.090048 7.635380 0.000000 4.178429 6.698709 7.955892 5.459376 3.415851 7.362593 5.728402 1.096923 2.145367 6.574056 2.163310 7.654311 6.085176 4.155344 6.969788 8.925458 2.789984 8.335691 9.209255 6.820762 7.994460 1.757860 0.000000 3.799596 5.059095 6.423961 4.402822 2.064703 6.112424 4.204701 2.171589 1.093621 5.710488 2.805846 6.624651 4.766117 3.270468 6.394821 7.977431 4.235213 7.776678 8.468672 5.241994 6.376949 3.062085 2.510440 0.000000 2.545975 6.204377 7.095510 4.003103 2.077278 6.087600 4.766912 2.167487 1.091077 5.043704 3.501463 6.221450 4.854952 2.592364 5.370643 7.464061 4.713499 6.756660 7.674632 6.035263 7.611800 2.484800 2.445109 1.767524 0.000000 4.262128 4.195463 5.371296 4.128195 2.722673 5.320213 3.509067 2.159526 2.790304 5.366657 1.095572 5.986800 4.129058 3.531329 6.249116 7.293118 2.158954 7.498063 7.952236 4.311997 5.407322 2.524029 3.065894 3.114307 3.798318 0.000000 5.182817 4.823030 6.488174 5.407078 3.409589 6.724788 4.611627 2.158156 2.794445 6.739230 1.097407 7.443348 5.433741 4.546921 7.571121 8.797038 2.162690 8.897044 9.439024 5.313687 5.927989 3.068158 2.505623 2.588680 3.774209 1.753547 0.000000 3.156893 3.319140 4.173601 2.456651 1.021893 3.791558 1.864262 3.040708 2.172617 3.871358 3.121070 4.493656 2.433824 2.026314 4.911977 5.879900 4.562083 6.189498 6.596191 3.068728 4.753833 3.419175 3.997174 2.390446 2.978207 2.540278 3.293471 0.000000 2.304198 7.508934 6.860329 2.902746 4.302764 4.394723 5.286414 5.659290 5.106591 2.151493 6.575460 3.407694 4.196885 2.972369 1.078061 3.930367 7.448274 2.170640 3.427271 6.489044 8.813138 4.991924 6.400622 6.036879 4.781354 6.151244 7.338252 4.933428 0.000000 6.248905 6.824344 4.856176 4.414477 6.726868 2.858872 5.270999 8.735440 8.134853 3.425713 8.857867 2.157120 4.145798 5.811442 3.935324 1.083036 9.746380 3.420146 2.169399 5.478971 7.490696 8.324849 9.777787 8.740931 8.371308 7.917771 9.439776 6.533728 5.013336 0.000000 6.366969 5.989744 7.341715 6.520222 5.122087 7.578335 5.848809 3.503121 4.740961 7.638229 2.182680 8.226020 6.506546 5.875453 8.394817 9.444409 1.093438 9.583954 10.056294 6.374811 6.873558 3.789585 3.792727 4.918109 5.625208 2.501599 2.506050 5.012965 8.215363 10.020620 0.000000 6.048804 7.020018 8.410829 6.804639 5.080565 8.284500 6.564714 2.815150 4.249953 7.912096 2.180089 8.753855 7.104717 5.827408 8.459215 9.993041 1.094736 9.728347 10.421727 7.345557 8.069648 3.136106 2.609269 4.463553 4.896400 3.076752 2.528109 5.280724 8.060119 10.710761 1.767724 0.000000 5.271059 6.597126 7.571904 5.827888 4.639151 7.178211 5.832648 2.813403 4.242616 6.767924 2.177491 7.540601 6.152283 5.064199 7.286753 8.684250 1.094583 8.454242 9.082842 6.647125 7.688505 2.600066 3.153065 4.785109 4.910646 2.521200 3.078198 4.838396 6.984507 9.382696 1.767503 1.766128 0.000000 4.778945 9.064816 7.853862 4.682611 6.597057 5.193839 6.899422 8.062216 7.548767 3.362686 8.839219 3.829353 5.620452 5.263905 2.140160 3.404317 9.610340 1.083478 2.149123 7.850409 10.199488 7.333891 8.840351 8.447650 7.261372 8.279918 9.637036 7.051788 2.490496 4.308262 10.282328 10.301365 9.031244 0.000000 6.286098 8.802255 7.087793 5.239093 7.535563 4.644193 6.901468 9.322196 8.765406 3.855087 9.777037 3.360736 5.609661 6.329791 3.416006 2.145094 10.579497 2.152349 1.083449 7.469765 9.673065 8.701961 10.254707 9.547755 8.721926 8.994739 10.505463 7.672838 4.314131 2.495723 11.047896 11.433761 10.049090 2.467595 0.000000 8.071264 2.089002 2.631171 6.188752 6.248864 5.151833 3.913222 7.862079 7.233956 7.085208 7.100031 6.525828 4.883224 6.858075 8.467121 7.480764 8.164195 9.213749 8.790930 2.661676 1.091641 8.355229 8.732368 6.912710 8.089874 6.270342 6.788915 5.243106 9.042282 7.354164 7.893904 9.017545 8.626570 10.284668 9.607426 0.000000 8.187043 2.018639 3.694635 6.623333 6.120221 6.046524 4.242305 7.211203 6.818208 7.733686 6.218331 7.414893 5.454218 6.985600 9.097326 8.522746 7.140342 10.013533 9.768246 3.233514 1.088211 7.835278 7.969553 6.376540 7.790423 5.524986 5.740302 5.111560 9.523018 8.535878 6.731985 7.911553 7.751866 11.062150 10.665983 1.791543 0.000000 8.039527 2.089027 2.631415 6.186608 6.270970 5.150935 3.914268 7.513003 7.221342 7.080821 6.512723 6.522681 4.882955 6.848595 8.462014 7.477887 7.313052 9.208970 8.787039 2.662270 1.091643 7.911607 8.417556 7.040101 8.185222 5.606841 6.322761 5.271955 9.035934 7.352510 6.880191 8.241129 7.698196 10.279347 9.603646 1.777449 1.791498 0.000000 5.465360 3.912005 1.987538 3.169444 4.921338 1.015136 2.685946 6.995872 6.367248 3.241283 6.799052 2.187146 2.053720 4.535116 4.524534 2.964791 7.820394 4.921853 4.307331 2.575775 4.595555 6.892376 8.072050 6.731927 6.901918 5.786638 7.163226 4.363018 5.392297 2.924157 7.943482 8.814599 7.724798 6.002898 5.100349 4.551802 5.623341 4.551415 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317584 0.2313182 0.1487241 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.43D-07 NBFU= 568 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116047139 -989.399116047 1 9.853593253399e+02 -5.683169479821e+03 2.020594474381e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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. PT178.900S Tue Mar 15 22:40:01 2022 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33805 -14.31470 -10.32656 -10.31933 -10.31928 -10.23821 -10.23648 -10.22655 -10.20862 -10.19646 -10.18965 -10.18919 -10.18575 -10.16800 -10.16641 -10.15867 -1.11782 -1.08517 -1.05253 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73082 -0.69736 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57492 -0.55920 -0.55034 -0.54878 -0.52709 -0.51033 -0.49297 -0.48662 -0.48261 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42596 -0.42287 -0.41460 -0.39252 -0.38826 -0.37537 -0.37485 -0.37117 -0.37004 -0.35334 -0.34121 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29116 -0.27991 -0.26965 -0.25629 -0.23411 -0.04704 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03750 0.04111 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06880 0.07197 0.07572 0.07787 0.08042 0.08316 0.08935 0.09534 0.09802 0.10240 0.11018 0.11290 0.11392 0.11652 0.12517 0.12714 0.12991 0.13427 0.13663 0.13895 0.14318 0.14349 0.14989 0.15070 0.15591 0.15776 0.16037 0.16375 0.16819 0.16847 0.17195 0.17410 0.17779 0.17943 0.18595 0.18821 0.19127 0.19338 0.19634 0.19691 0.19953 0.20305 0.20439 0.20823 0.21103 0.21232 0.21673 0.22192 0.22346 0.22705 0.22993 0.23251 0.23344 0.24188 0.24348 0.24804 0.25074 0.25420 0.25691 0.25847 0.26232 0.26481 0.26570 0.26769 0.27711 0.27987 0.28390 0.28819 0.29137 0.29252 0.29837 0.30093 0.30476 0.30926 0.31286 0.31346 0.31905 0.32262 0.32679 0.32935 0.33299 0.33990 0.34208 0.34721 0.35138 0.35676 0.35830 0.36331 0.37396 0.38569 0.39743 0.39985 0.40374 0.41132 0.41933 0.42608 0.42712 0.43464 0.44038 0.44537 0.44925 0.45610 0.46430 0.46933 0.47852 0.48914 0.49711 0.50583 0.51496 0.51817 0.51878 0.52930 0.53162 0.53648 0.53725 0.54571 0.55540 0.56332 0.56838 0.57233 0.57297 0.57764 0.58666 0.59114 0.60083 0.60460 0.60953 0.61512 0.63187 0.63284 0.64149 0.64195 0.64810 0.65437 0.65988 0.66432 0.66745 0.67907 0.68649 0.69075 0.69656 0.69962 0.70278 0.70839 0.71081 0.71777 0.72479 0.72791 0.73682 0.73988 0.74696 0.75127 0.75273 0.76267 0.76729 0.77255 0.77616 0.79202 0.79599 0.81403 0.82485 0.83253 0.84218 0.85644 0.85862 0.86654 0.88394 0.88979 0.89948 0.90383 0.91925 0.91995 0.92776 0.93399 0.95103 0.95622 0.96815 0.97635 0.98533 0.99024 0.99832 0.99970 1.00719 1.01509 1.01589 1.02517 1.03453 1.05295 1.06065 1.06884 1.07484 1.07819 1.08425 1.09095 1.10634 1.11693 1.12399 1.12416 1.13873 1.14538 1.15402 1.16225 1.16749 1.17498 1.18371 1.20686 1.21798 1.23087 1.25512 1.25746 1.27995 1.28631 1.29429 1.30527 1.31475 1.33349 1.34887 1.36759 1.37087 1.37574 1.38704 1.40244 1.41701 1.42623 1.43414 1.45105 1.46562 1.46684 1.49280 1.50473 1.50798 1.52053 1.52990 1.53693 1.54355 1.54779 1.54833 1.55601 1.55957 1.56716 1.56871 1.57224 1.58521 1.58765 1.60446 1.61313 1.62287 1.62638 1.63570 1.64919 1.65371 1.66186 1.67044 1.67907 1.68301 1.69305 1.70177 1.70561 1.71303 1.72423 1.73266 1.73757 1.73969 1.74807 1.75963 1.76716 1.78351 1.79750 1.80603 1.81766 1.83218 1.84279 1.86127 1.86831 1.87097 1.87444 1.88567 1.89173 1.89393 1.89760 1.91487 1.91728 1.93525 1.94512 1.95112 1.97887 1.98542 2.00578 2.01302 2.02617 2.03892 2.05406 2.06854 2.08827 2.09984 2.10496 2.10799 2.12259 2.12691 2.14996 2.17227 2.18002 2.19350 2.19956 2.20336 2.21780 2.22728 2.23867 2.26920 2.27644 2.30940 2.31831 2.32657 2.33945 2.36062 2.38765 2.39392 2.40458 2.41847 2.42247 2.43218 2.44178 2.46084 2.46906 2.48272 2.49359 2.51474 2.52071 2.52839 2.53237 2.53711 2.54277 2.54466 2.56065 2.58067 2.59044 2.60669 2.61108 2.62180 2.63185 2.63885 2.65778 2.67046 2.67490 2.69190 2.70323 2.71290 2.71754 2.72176 2.72694 2.73411 2.74140 2.75938 2.76297 2.77427 2.78736 2.79279 2.80811 2.81103 2.81454 2.82076 2.82685 2.84505 2.85407 2.85813 2.86516 2.87384 2.88516 2.89167 2.90995 2.91683 2.92754 2.93437 2.95084 2.95730 2.98443 2.99878 3.00370 3.00641 3.03454 3.04289 3.04810 3.06278 3.07167 3.11620 3.14162 3.20247 3.21803 3.24779 3.26062 3.31236 3.32133 3.35803 3.36132 3.36871 3.40501 3.41853 3.43972 3.46515 3.49456 3.52715 3.54629 3.56757 3.61409 3.63637 3.64373 3.67161 3.71361 3.75418 3.76981 3.78532 3.81160 3.82330 3.82430 3.84655 3.85963 3.87430 3.89359 3.89529 3.92341 3.94421 3.96477 3.97037 4.03013 4.04073 4.06412 4.09628 4.12093 4.12896 4.21359 4.21815 4.34871 4.46832 4.70387 4.78092 4.83627 4.89451 4.95113 4.98187 5.04535 5.08887 5.09312 5.17480 5.27522 5.33740 5.34758 5.44522 5.71354 5.83295 5.89758 23.61636 23.82337 23.85727 23.87473 23.88668 23.90730 23.91205 23.92898 23.94563 23.96222 23.97654 24.05754 24.09270 24.18105 35.52120 35.64040 35.69784 35.72886 49.92571 50.01187 50.06035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.335071 -0.082805 -0.320834 -0.194541 -0.237592 -0.289277 -0.587605 -0.043261 -0.268207 1.075762 -0.152063 0.381087 0.360786 -0.023646 -0.546690 -0.673827 -0.580961 -0.442782 -0.187463 0.108281 -0.083863 0.160300 0.133519 0.152098 0.178491 0.155564 0.134052 0.402722 0.170904 0.120637 0.137779 0.132240 0.135666 0.132366 0.131161 0.156518 0.156240 0.157072 0.377245 -0.00000 -0.0027 1.6297 0.3596 1.6689 -107.9614 -125.7233 -126.7843 -0.7578 4.1799 -0.1799 12.1949 -5.5670 -6.6280 -0.7578 4.1799 -0.1799 25.6067 65.0189 -10.3153 -33.2241 12.1957 6.1539 -16.2668 11.5637 -4.1136 -2.8053 -5401.7069 -3557.7281 -600.0785 -66.0743 138.5609 -219.1687 -28.8858 3.1150 18.4946 -1379.4436 -1105.6411 -707.0596 41.7893 26.2088 4.0717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA PAULAPLA 15-Mar-2022 0 Wavefunction benomyl CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=9.606e-09 Dipole=0.0890553,0.647103,-0.0665676 Quadrupole=8.7243672,-4.0025949,-4.7217722,-1.5257504,3.4930366,-0.2385828 PG=C01 [X(C14H18N4O3)] 0 -0.5439804095 -2.6782999423 0.4085705177 0 2.485736524 2.7953040346 0.7702239042 0 0.4443012889 3.5622139554 0.1917297105 0 -0.798707431 -0.3958901609 0.263701097 0 1.2380254195 -1.3572178145 0.9486581334 0 -1.4308787432 1.6967714193 -0.0918457147 0 0.8675014355 1.2895184518 0.5203355931 0 2.8480341475 -2.9210221234 -0.1437147246 0 2.1693361435 -2.4636521464 1.1530581657 0 -2.1706813775 -0.4220464591 -0.0827415507 0 3.7071298093 -1.8371775171 -0.8024174374 0 -2.5562064938 0.9089181645 -0.3018561086 0 -0.3638616712 0.9278814537 0.2486031798 0 -0.0211551195 -1.5874660773 0.5419948982 0 -3.0898280344 -1.4579184277 -0.2154386234 0 -3.8522404643 1.2550660609 -0.6561623201 0 4.3651545464 -2.3119477244 -2.1007677041 0 -4.3952223293 -1.1123051521 -0.5718839713 0 -4.773636374 0.2166871351 -0.7894706745 0 1.1839967494 2.6198225628 0.4669626754 0 2.9508377554 4.1543996117 0.7521521104 0 2.0736071761 -3.261473463 -0.839802832 0 3.4694107433 -3.7953473937 0.0858228274 0 2.9170743389 -2.1228790184 1.8747005016 0 1.6192190277 -3.2915728557 1.6029117656 0 3.0885339256 -0.9566101641 -1.0078895838 0 4.4801672841 -1.5098292385 -0.0956224209 0 1.5624996087 -0.3882310949 0.9417706711 0 -2.7933695821 -2.4812062603 -0.0504842772 0 -4.1312250453 2.2885541986 -0.8205933549 0 4.9727834657 -1.5232065431 -2.552741697 0 5.0158317747 -3.173953196 -1.9218458715 0 3.6110246117 -2.6142756504 -2.8342516659 0 -5.1310576049 -1.8998181106 -0.6827611323 0 -5.7960708619 0.4454649368 -1.0654251987 0 2.4032055229 4.759244846 1.477369749 0 4.0048856495 4.101431436 1.0174468936 0 2.8272378247 4.5913278972 -0.2405721576 0 -1.313074146 2.7027810031 -0.159431936 Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #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 benomyl CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 2 2 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 1 5.6000000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1687.8527697279 39 39 39 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 -0.0362056746 0.000000 6.266603 0.000000 6.322004 2.256161 0.000000 2.301145 4.607370 4.149318 0.000000 2.283089 4.339592 5.040213 2.354060 0.000000 4.492021 4.158102 2.660186 2.214788 4.187189 0.000000 4.212880 2.224527 2.335000 2.383845 2.706651 2.413125 0.000000 3.445242 5.800252 6.922630 4.454324 2.496175 6.295697 4.700226 0.000000 2.821776 5.282357 6.341211 3.725034 1.460588 5.640962 4.022611 1.533440 0.000000 2.824575 5.723733 4.773657 1.415281 3.682066 2.244277 3.538886 5.606791 4.952889 0.000000 4.499546 5.042310 6.386533 4.849380 3.064817 6.276371 4.425991 1.531879 2.565378 6.088448 0.000000 4.173954 5.488989 4.035672 2.260792 4.592968 1.389669 3.541558 6.625652 5.985128 1.402893 6.857185 0.000000 3.614219 3.446675 2.756097 1.393445 2.877116 1.358537 1.311821 5.028344 4.328698 2.279625 5.032213 2.260474 0.000000 1.216991 5.054233 5.182523 1.449789 1.343103 3.629778 3.011182 3.237409 2.437079 2.523680 3.971134 3.656570 2.555484 0.000000 2.891377 7.081550 6.152852 2.570353 4.482809 3.566435 4.873421 6.115883 5.526580 1.391212 6.832790 2.427784 3.652159 3.163422 0.000000 5.248772 6.676591 4.949962 3.591082 5.942246 2.525183 4.864288 7.911763 7.304898 2.443186 8.168687 1.387464 3.618624 4.918616 2.852331 0.000000 5.525450 6.152953 7.425255 5.993952 4.470956 7.328001 5.663419 2.550036 3.928360 7.096570 1.531051 7.843169 6.195130 5.171922 7.736963 9.073922 0.000000 4.271498 8.026099 6.771649 3.761166 5.839992 4.112017 5.887101 7.477938 6.920621 2.379979 8.137979 2.745949 4.592105 4.538609 1.396623 2.430304 8.973340 0.000000 5.263672 7.860051 6.275522 4.157461 6.452778 3.721741 5.889736 8.267532 7.691717 2.771790 8.725934 2.373594 4.585794 5.254888 2.443159 1.394623 9.572408 1.398843 0.000000 5.573098 1.348068 1.229229 3.614824 4.006470 2.828757 1.368476 5.817466 5.223345 4.561689 5.276588 4.184184 2.303521 4.377134 5.946362 5.337383 6.405885 6.792324 6.545768 0.000000 7.682290 1.436589 2.635808 5.916317 5.774969 5.094282 3.549869 7.132653 6.676083 6.918877 6.235997 6.478551 4.653086 6.468843 8.302047 7.528038 7.207849 9.135417 8.806230 2.357538 0.000000 2.958089 6.280652 7.090938 4.204697 2.742805 6.117602 4.900632 1.095529 2.148762 5.162313 2.167582 6.254337 4.967552 3.016570 5.504880 7.453088 2.782592 6.821764 7.680161 6.090048 7.635380 0.000000 4.178429 6.698709 7.955892 5.459376 3.415851 7.362593 5.728402 1.096923 2.145367 6.574056 2.163310 7.654311 6.085176 4.155344 6.969788 8.925458 2.789984 8.335691 9.209255 6.820762 7.994460 1.757860 0.000000 3.799596 5.059095 6.423961 4.402822 2.064703 6.112424 4.204701 2.171589 1.093621 5.710488 2.805846 6.624651 4.766117 3.270468 6.394821 7.977431 4.235213 7.776678 8.468672 5.241994 6.376949 3.062085 2.510440 0.000000 2.545975 6.204377 7.095510 4.003103 2.077278 6.087600 4.766912 2.167487 1.091077 5.043704 3.501463 6.221450 4.854952 2.592364 5.370643 7.464061 4.713499 6.756660 7.674632 6.035263 7.611800 2.484800 2.445109 1.767524 0.000000 4.262128 4.195463 5.371296 4.128195 2.722673 5.320213 3.509067 2.159526 2.790304 5.366657 1.095572 5.986800 4.129058 3.531329 6.249116 7.293118 2.158954 7.498063 7.952236 4.311997 5.407322 2.524029 3.065894 3.114307 3.798318 0.000000 5.182817 4.823030 6.488174 5.407078 3.409589 6.724788 4.611627 2.158156 2.794445 6.739230 1.097407 7.443348 5.433741 4.546921 7.571121 8.797038 2.162690 8.897044 9.439024 5.313687 5.927989 3.068158 2.505623 2.588680 3.774209 1.753547 0.000000 3.156893 3.319140 4.173601 2.456651 1.021893 3.791558 1.864262 3.040708 2.172617 3.871358 3.121070 4.493656 2.433824 2.026314 4.911977 5.879900 4.562083 6.189498 6.596191 3.068728 4.753833 3.419175 3.997174 2.390446 2.978207 2.540278 3.293471 0.000000 2.304198 7.508934 6.860329 2.902746 4.302764 4.394723 5.286414 5.659290 5.106591 2.151493 6.575460 3.407694 4.196885 2.972369 1.078061 3.930367 7.448274 2.170640 3.427271 6.489044 8.813138 4.991924 6.400622 6.036879 4.781354 6.151244 7.338252 4.933428 0.000000 6.248905 6.824344 4.856176 4.414477 6.726868 2.858872 5.270999 8.735440 8.134853 3.425713 8.857867 2.157120 4.145798 5.811442 3.935324 1.083036 9.746380 3.420146 2.169399 5.478971 7.490696 8.324849 9.777787 8.740931 8.371308 7.917771 9.439776 6.533728 5.013336 0.000000 6.366969 5.989744 7.341715 6.520222 5.122087 7.578335 5.848809 3.503121 4.740961 7.638229 2.182680 8.226020 6.506546 5.875453 8.394817 9.444409 1.093438 9.583954 10.056294 6.374811 6.873558 3.789585 3.792727 4.918109 5.625208 2.501599 2.506050 5.012965 8.215363 10.020620 0.000000 6.048804 7.020018 8.410829 6.804639 5.080565 8.284500 6.564714 2.815150 4.249953 7.912096 2.180089 8.753855 7.104717 5.827408 8.459215 9.993041 1.094736 9.728347 10.421727 7.345557 8.069648 3.136106 2.609269 4.463553 4.896400 3.076752 2.528109 5.280724 8.060119 10.710761 1.767724 0.000000 5.271059 6.597126 7.571904 5.827888 4.639151 7.178211 5.832648 2.813403 4.242616 6.767924 2.177491 7.540601 6.152283 5.064199 7.286753 8.684250 1.094583 8.454242 9.082842 6.647125 7.688505 2.600066 3.153065 4.785109 4.910646 2.521200 3.078198 4.838396 6.984507 9.382696 1.767503 1.766128 0.000000 4.778945 9.064816 7.853862 4.682611 6.597057 5.193839 6.899422 8.062216 7.548767 3.362686 8.839219 3.829353 5.620452 5.263905 2.140160 3.404317 9.610340 1.083478 2.149123 7.850409 10.199488 7.333891 8.840351 8.447650 7.261372 8.279918 9.637036 7.051788 2.490496 4.308262 10.282328 10.301365 9.031244 0.000000 6.286098 8.802255 7.087793 5.239093 7.535563 4.644193 6.901468 9.322196 8.765406 3.855087 9.777037 3.360736 5.609661 6.329791 3.416006 2.145094 10.579497 2.152349 1.083449 7.469765 9.673065 8.701961 10.254707 9.547755 8.721926 8.994739 10.505463 7.672838 4.314131 2.495723 11.047896 11.433761 10.049090 2.467595 0.000000 8.071264 2.089002 2.631171 6.188752 6.248864 5.151833 3.913222 7.862079 7.233956 7.085208 7.100031 6.525828 4.883224 6.858075 8.467121 7.480764 8.164195 9.213749 8.790930 2.661676 1.091641 8.355229 8.732368 6.912710 8.089874 6.270342 6.788915 5.243106 9.042282 7.354164 7.893904 9.017545 8.626570 10.284668 9.607426 0.000000 8.187043 2.018639 3.694635 6.623333 6.120221 6.046524 4.242305 7.211203 6.818208 7.733686 6.218331 7.414893 5.454218 6.985600 9.097326 8.522746 7.140342 10.013533 9.768246 3.233514 1.088211 7.835278 7.969553 6.376540 7.790423 5.524986 5.740302 5.111560 9.523018 8.535878 6.731985 7.911553 7.751866 11.062150 10.665983 1.791543 0.000000 8.039527 2.089027 2.631415 6.186608 6.270970 5.150935 3.914268 7.513003 7.221342 7.080821 6.512723 6.522681 4.882955 6.848595 8.462014 7.477887 7.313052 9.208970 8.787039 2.662270 1.091643 7.911607 8.417556 7.040101 8.185222 5.606841 6.322761 5.271955 9.035934 7.352510 6.880191 8.241129 7.698196 10.279347 9.603646 1.777449 1.791498 0.000000 5.465360 3.912005 1.987538 3.169444 4.921338 1.015136 2.685946 6.995872 6.367248 3.241283 6.799052 2.187146 2.053720 4.535116 4.524534 2.964791 7.820394 4.921853 4.307331 2.575775 4.595555 6.892376 8.072050 6.731927 6.901918 5.786638 7.163226 4.363018 5.392297 2.924157 7.943482 8.814599 7.724798 6.002898 5.100349 4.551802 5.623341 4.551415 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317584 0.2313182 0.1487241 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.43D-07 NBFU= 568 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116047139 -989.399116047 1 9.853593253399e+02 -5.683169479821e+03 2.020594474381e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5700 271.30 0.3697 0.000 76 79 0.13915 77 78 0.67559 -989.231169874 2 Singlet-A 4.9430 250.83 0.0283 0.000 76 78 -0.41707 77 78 0.11365 77 79 0.53549 3 Singlet-A 5.1014 243.04 0.0141 0.000 74 78 0.59942 74 80 0.13660 75 78 -0.19845 76 78 -0.18665 77 79 -0.13824 4 Singlet-A 5.1836 239.19 0.0934 0.000 74 78 0.28385 75 78 0.12130 76 78 0.46518 76 80 0.14853 77 79 0.28764 77 80 0.25671 5 Singlet-A 5.4476 227.59 0.0390 0.000 74 78 0.13168 75 78 0.60414 77 80 -0.29451 6 Singlet-A 5.5292 224.23 0.0002 0.000 77 81 0.68337 77 84 -0.11077 7 Singlet-A 5.5991 221.44 0.2669 0.000 75 78 0.18409 76 78 -0.16252 76 79 -0.41033 77 79 -0.24978 77 80 0.41811 8 Singlet-A 5.7004 217.50 0.0003 0.000 73 78 0.61940 73 79 0.25397 75 79 0.11203 9 Singlet-A 5.8710 211.18 0.0076 0.000 77 82 0.66583 77 83 0.10904 77 84 -0.17306 10 Singlet-A 5.9911 206.95 0.1716 0.000 72 78 -0.10155 73 78 -0.16465 75 78 0.13278 75 79 0.34768 76 78 -0.11518 76 79 0.45854 77 80 0.26450 PT11630S Tue Mar 15 23:04:17 2022 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33805 -14.31470 -10.32656 -10.31933 -10.31928 -10.23821 -10.23648 -10.22655 -10.20862 -10.19646 -10.18965 -10.18919 -10.18575 -10.16800 -10.16641 -10.15867 -1.11782 -1.08517 -1.05253 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73082 -0.69736 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57492 -0.55920 -0.55034 -0.54878 -0.52709 -0.51033 -0.49297 -0.48662 -0.48261 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42596 -0.42287 -0.41460 -0.39252 -0.38826 -0.37537 -0.37485 -0.37117 -0.37004 -0.35334 -0.34121 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29116 -0.27991 -0.26965 -0.25629 -0.23411 -0.04704 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03750 0.04111 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06880 0.07197 0.07572 0.07787 0.08042 0.08316 0.08935 0.09534 0.09802 0.10240 0.11018 0.11290 0.11392 0.11652 0.12517 0.12714 0.12991 0.13427 0.13663 0.13895 0.14318 0.14349 0.14989 0.15070 0.15591 0.15776 0.16037 0.16375 0.16819 0.16847 0.17195 0.17410 0.17779 0.17943 0.18595 0.18821 0.19127 0.19338 0.19634 0.19691 0.19953 0.20305 0.20439 0.20823 0.21103 0.21232 0.21673 0.22192 0.22346 0.22705 0.22993 0.23251 0.23344 0.24188 0.24348 0.24804 0.25074 0.25420 0.25691 0.25847 0.26232 0.26481 0.26570 0.26769 0.27711 0.27987 0.28390 0.28819 0.29137 0.29252 0.29837 0.30093 0.30476 0.30926 0.31286 0.31346 0.31905 0.32262 0.32679 0.32935 0.33299 0.33990 0.34208 0.34721 0.35138 0.35676 0.35830 0.36331 0.37396 0.38569 0.39743 0.39985 0.40374 0.41132 0.41933 0.42608 0.42712 0.43464 0.44038 0.44537 0.44925 0.45610 0.46430 0.46933 0.47852 0.48914 0.49711 0.50583 0.51496 0.51817 0.51878 0.52930 0.53162 0.53648 0.53725 0.54571 0.55540 0.56332 0.56838 0.57233 0.57297 0.57764 0.58666 0.59114 0.60083 0.60460 0.60953 0.61512 0.63187 0.63284 0.64149 0.64195 0.64810 0.65437 0.65988 0.66432 0.66745 0.67907 0.68649 0.69075 0.69656 0.69962 0.70278 0.70839 0.71081 0.71777 0.72479 0.72791 0.73682 0.73988 0.74696 0.75127 0.75273 0.76267 0.76729 0.77255 0.77616 0.79202 0.79599 0.81403 0.82485 0.83253 0.84218 0.85644 0.85862 0.86654 0.88394 0.88979 0.89948 0.90383 0.91925 0.91995 0.92776 0.93399 0.95103 0.95622 0.96815 0.97635 0.98533 0.99024 0.99832 0.99970 1.00719 1.01509 1.01589 1.02517 1.03453 1.05295 1.06065 1.06884 1.07484 1.07819 1.08425 1.09095 1.10634 1.11693 1.12399 1.12416 1.13873 1.14538 1.15402 1.16225 1.16749 1.17498 1.18371 1.20686 1.21798 1.23087 1.25512 1.25746 1.27995 1.28631 1.29429 1.30527 1.31475 1.33349 1.34887 1.36759 1.37087 1.37574 1.38704 1.40244 1.41701 1.42623 1.43414 1.45105 1.46562 1.46684 1.49280 1.50473 1.50798 1.52053 1.52990 1.53693 1.54355 1.54779 1.54833 1.55601 1.55957 1.56716 1.56871 1.57224 1.58521 1.58765 1.60446 1.61313 1.62287 1.62638 1.63570 1.64919 1.65371 1.66186 1.67044 1.67907 1.68301 1.69305 1.70177 1.70561 1.71303 1.72423 1.73266 1.73757 1.73969 1.74807 1.75963 1.76716 1.78351 1.79750 1.80603 1.81766 1.83218 1.84279 1.86127 1.86831 1.87097 1.87444 1.88567 1.89173 1.89393 1.89760 1.91487 1.91728 1.93525 1.94512 1.95112 1.97887 1.98542 2.00578 2.01302 2.02617 2.03892 2.05406 2.06854 2.08827 2.09984 2.10496 2.10799 2.12259 2.12691 2.14996 2.17227 2.18002 2.19350 2.19956 2.20336 2.21780 2.22728 2.23867 2.26920 2.27644 2.30940 2.31831 2.32657 2.33945 2.36062 2.38765 2.39392 2.40458 2.41847 2.42247 2.43218 2.44178 2.46084 2.46906 2.48272 2.49359 2.51474 2.52071 2.52839 2.53237 2.53711 2.54277 2.54466 2.56065 2.58067 2.59044 2.60669 2.61108 2.62180 2.63185 2.63885 2.65778 2.67046 2.67490 2.69190 2.70323 2.71290 2.71754 2.72176 2.72694 2.73411 2.74140 2.75938 2.76297 2.77427 2.78736 2.79279 2.80811 2.81103 2.81454 2.82076 2.82685 2.84505 2.85407 2.85813 2.86516 2.87384 2.88516 2.89167 2.90995 2.91683 2.92754 2.93437 2.95084 2.95730 2.98443 2.99878 3.00370 3.00641 3.03454 3.04289 3.04810 3.06278 3.07167 3.11620 3.14162 3.20247 3.21803 3.24779 3.26062 3.31236 3.32133 3.35803 3.36132 3.36871 3.40501 3.41853 3.43972 3.46515 3.49456 3.52715 3.54629 3.56757 3.61409 3.63637 3.64373 3.67161 3.71361 3.75418 3.76981 3.78532 3.81160 3.82330 3.82430 3.84655 3.85963 3.87430 3.89359 3.89529 3.92341 3.94421 3.96477 3.97037 4.03013 4.04073 4.06412 4.09628 4.12093 4.12896 4.21359 4.21815 4.34871 4.46832 4.70387 4.78092 4.83627 4.89451 4.95113 4.98187 5.04535 5.08887 5.09312 5.17480 5.27522 5.33740 5.34758 5.44522 5.71354 5.83295 5.89758 23.61636 23.82337 23.85727 23.87473 23.88668 23.90730 23.91205 23.92898 23.94563 23.96222 23.97654 24.05754 24.09270 24.18105 35.52120 35.64040 35.69784 35.72886 49.92571 50.01187 50.06035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.335071 -0.082805 -0.320834 -0.194541 -0.237592 -0.289277 -0.587605 -0.043261 -0.268207 1.075762 -0.152063 0.381087 0.360786 -0.023646 -0.546690 -0.673827 -0.580961 -0.442782 -0.187463 0.108281 -0.083863 0.160300 0.133519 0.152098 0.178491 0.155564 0.134052 0.402722 0.170904 0.120637 0.137779 0.132240 0.135666 0.132366 0.131161 0.156518 0.156240 0.157072 0.377245 -0.00000 -0.0027 1.6297 0.3596 1.6689 -107.9614 -125.7233 -126.7843 -0.7578 4.1799 -0.1799 12.1949 -5.5670 -6.6280 -0.7578 4.1799 -0.1799 25.6067 65.0189 -10.3153 -33.2241 12.1957 6.1539 -16.2668 11.5637 -4.1136 -2.8053 -5401.7069 -3557.7281 -600.0785 -66.0743 138.5609 -219.1687 -28.8858 3.1150 18.4946 -1379.4436 -1105.6411 -707.0596 41.7893 26.2088 4.0717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA PAULAPLA 15-Mar-2022 0 Electronic spectrum benomyl CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=9.223e-09 PG=C01 [X(C14H18N4O3)] 0 -0.5439804095 -2.6782999423 0.4085705177 0 2.485736524 2.7953040346 0.7702239042 0 0.4443012889 3.5622139554 0.1917297105 0 -0.798707431 -0.3958901609 0.263701097 0 1.2380254195 -1.3572178145 0.9486581334 0 -1.4308787432 1.6967714193 -0.0918457147 0 0.8675014355 1.2895184518 0.5203355931 0 2.8480341475 -2.9210221234 -0.1437147246 0 2.1693361435 -2.4636521464 1.1530581657 0 -2.1706813775 -0.4220464591 -0.0827415507 0 3.7071298093 -1.8371775171 -0.8024174374 0 -2.5562064938 0.9089181645 -0.3018561086 0 -0.3638616712 0.9278814537 0.2486031798 0 -0.0211551195 -1.5874660773 0.5419948982 0 -3.0898280344 -1.4579184277 -0.2154386234 0 -3.8522404643 1.2550660609 -0.6561623201 0 4.3651545464 -2.3119477244 -2.1007677041 0 -4.3952223293 -1.1123051521 -0.5718839713 0 -4.773636374 0.2166871351 -0.7894706745 0 1.1839967494 2.6198225628 0.4669626754 0 2.9508377554 4.1543996117 0.7521521104 0 2.0736071761 -3.261473463 -0.839802832 0 3.4694107433 -3.7953473937 0.0858228274 0 2.9170743389 -2.1228790184 1.8747005016 0 1.6192190277 -3.2915728557 1.6029117656 0 3.0885339256 -0.9566101641 -1.0078895838 0 4.4801672841 -1.5098292385 -0.0956224209 0 1.5624996087 -0.3882310949 0.9417706711 0 -2.7933695821 -2.4812062603 -0.0504842772 0 -4.1312250453 2.2885541986 -0.8205933549 0 4.9727834657 -1.5232065431 -2.552741697 0 5.0158317747 -3.173953196 -1.9218458715 0 3.6110246117 -2.6142756504 -2.8342516659 0 -5.1310576049 -1.8998181106 -0.6827611323 0 -5.7960708619 0.4454649368 -1.0654251987 0 2.4032055229 4.759244846 1.477369749 0 4.0048856495 4.101431436 1.0174468936 0 2.8272378247 4.5913278972 -0.2405721576 0 -1.313074146 2.7027810031 -0.159431936 Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #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 benomyl CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 2 2 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 1 5.6000000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1687.8527697279 39 39 39 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 -0.0362056746 0.000000 6.266603 0.000000 6.322004 2.256161 0.000000 2.301145 4.607370 4.149318 0.000000 2.283089 4.339592 5.040213 2.354060 0.000000 4.492021 4.158102 2.660186 2.214788 4.187189 0.000000 4.212880 2.224527 2.335000 2.383845 2.706651 2.413125 0.000000 3.445242 5.800252 6.922630 4.454324 2.496175 6.295697 4.700226 0.000000 2.821776 5.282357 6.341211 3.725034 1.460588 5.640962 4.022611 1.533440 0.000000 2.824575 5.723733 4.773657 1.415281 3.682066 2.244277 3.538886 5.606791 4.952889 0.000000 4.499546 5.042310 6.386533 4.849380 3.064817 6.276371 4.425991 1.531879 2.565378 6.088448 0.000000 4.173954 5.488989 4.035672 2.260792 4.592968 1.389669 3.541558 6.625652 5.985128 1.402893 6.857185 0.000000 3.614219 3.446675 2.756097 1.393445 2.877116 1.358537 1.311821 5.028344 4.328698 2.279625 5.032213 2.260474 0.000000 1.216991 5.054233 5.182523 1.449789 1.343103 3.629778 3.011182 3.237409 2.437079 2.523680 3.971134 3.656570 2.555484 0.000000 2.891377 7.081550 6.152852 2.570353 4.482809 3.566435 4.873421 6.115883 5.526580 1.391212 6.832790 2.427784 3.652159 3.163422 0.000000 5.248772 6.676591 4.949962 3.591082 5.942246 2.525183 4.864288 7.911763 7.304898 2.443186 8.168687 1.387464 3.618624 4.918616 2.852331 0.000000 5.525450 6.152953 7.425255 5.993952 4.470956 7.328001 5.663419 2.550036 3.928360 7.096570 1.531051 7.843169 6.195130 5.171922 7.736963 9.073922 0.000000 4.271498 8.026099 6.771649 3.761166 5.839992 4.112017 5.887101 7.477938 6.920621 2.379979 8.137979 2.745949 4.592105 4.538609 1.396623 2.430304 8.973340 0.000000 5.263672 7.860051 6.275522 4.157461 6.452778 3.721741 5.889736 8.267532 7.691717 2.771790 8.725934 2.373594 4.585794 5.254888 2.443159 1.394623 9.572408 1.398843 0.000000 5.573098 1.348068 1.229229 3.614824 4.006470 2.828757 1.368476 5.817466 5.223345 4.561689 5.276588 4.184184 2.303521 4.377134 5.946362 5.337383 6.405885 6.792324 6.545768 0.000000 7.682290 1.436589 2.635808 5.916317 5.774969 5.094282 3.549869 7.132653 6.676083 6.918877 6.235997 6.478551 4.653086 6.468843 8.302047 7.528038 7.207849 9.135417 8.806230 2.357538 0.000000 2.958089 6.280652 7.090938 4.204697 2.742805 6.117602 4.900632 1.095529 2.148762 5.162313 2.167582 6.254337 4.967552 3.016570 5.504880 7.453088 2.782592 6.821764 7.680161 6.090048 7.635380 0.000000 4.178429 6.698709 7.955892 5.459376 3.415851 7.362593 5.728402 1.096923 2.145367 6.574056 2.163310 7.654311 6.085176 4.155344 6.969788 8.925458 2.789984 8.335691 9.209255 6.820762 7.994460 1.757860 0.000000 3.799596 5.059095 6.423961 4.402822 2.064703 6.112424 4.204701 2.171589 1.093621 5.710488 2.805846 6.624651 4.766117 3.270468 6.394821 7.977431 4.235213 7.776678 8.468672 5.241994 6.376949 3.062085 2.510440 0.000000 2.545975 6.204377 7.095510 4.003103 2.077278 6.087600 4.766912 2.167487 1.091077 5.043704 3.501463 6.221450 4.854952 2.592364 5.370643 7.464061 4.713499 6.756660 7.674632 6.035263 7.611800 2.484800 2.445109 1.767524 0.000000 4.262128 4.195463 5.371296 4.128195 2.722673 5.320213 3.509067 2.159526 2.790304 5.366657 1.095572 5.986800 4.129058 3.531329 6.249116 7.293118 2.158954 7.498063 7.952236 4.311997 5.407322 2.524029 3.065894 3.114307 3.798318 0.000000 5.182817 4.823030 6.488174 5.407078 3.409589 6.724788 4.611627 2.158156 2.794445 6.739230 1.097407 7.443348 5.433741 4.546921 7.571121 8.797038 2.162690 8.897044 9.439024 5.313687 5.927989 3.068158 2.505623 2.588680 3.774209 1.753547 0.000000 3.156893 3.319140 4.173601 2.456651 1.021893 3.791558 1.864262 3.040708 2.172617 3.871358 3.121070 4.493656 2.433824 2.026314 4.911977 5.879900 4.562083 6.189498 6.596191 3.068728 4.753833 3.419175 3.997174 2.390446 2.978207 2.540278 3.293471 0.000000 2.304198 7.508934 6.860329 2.902746 4.302764 4.394723 5.286414 5.659290 5.106591 2.151493 6.575460 3.407694 4.196885 2.972369 1.078061 3.930367 7.448274 2.170640 3.427271 6.489044 8.813138 4.991924 6.400622 6.036879 4.781354 6.151244 7.338252 4.933428 0.000000 6.248905 6.824344 4.856176 4.414477 6.726868 2.858872 5.270999 8.735440 8.134853 3.425713 8.857867 2.157120 4.145798 5.811442 3.935324 1.083036 9.746380 3.420146 2.169399 5.478971 7.490696 8.324849 9.777787 8.740931 8.371308 7.917771 9.439776 6.533728 5.013336 0.000000 6.366969 5.989744 7.341715 6.520222 5.122087 7.578335 5.848809 3.503121 4.740961 7.638229 2.182680 8.226020 6.506546 5.875453 8.394817 9.444409 1.093438 9.583954 10.056294 6.374811 6.873558 3.789585 3.792727 4.918109 5.625208 2.501599 2.506050 5.012965 8.215363 10.020620 0.000000 6.048804 7.020018 8.410829 6.804639 5.080565 8.284500 6.564714 2.815150 4.249953 7.912096 2.180089 8.753855 7.104717 5.827408 8.459215 9.993041 1.094736 9.728347 10.421727 7.345557 8.069648 3.136106 2.609269 4.463553 4.896400 3.076752 2.528109 5.280724 8.060119 10.710761 1.767724 0.000000 5.271059 6.597126 7.571904 5.827888 4.639151 7.178211 5.832648 2.813403 4.242616 6.767924 2.177491 7.540601 6.152283 5.064199 7.286753 8.684250 1.094583 8.454242 9.082842 6.647125 7.688505 2.600066 3.153065 4.785109 4.910646 2.521200 3.078198 4.838396 6.984507 9.382696 1.767503 1.766128 0.000000 4.778945 9.064816 7.853862 4.682611 6.597057 5.193839 6.899422 8.062216 7.548767 3.362686 8.839219 3.829353 5.620452 5.263905 2.140160 3.404317 9.610340 1.083478 2.149123 7.850409 10.199488 7.333891 8.840351 8.447650 7.261372 8.279918 9.637036 7.051788 2.490496 4.308262 10.282328 10.301365 9.031244 0.000000 6.286098 8.802255 7.087793 5.239093 7.535563 4.644193 6.901468 9.322196 8.765406 3.855087 9.777037 3.360736 5.609661 6.329791 3.416006 2.145094 10.579497 2.152349 1.083449 7.469765 9.673065 8.701961 10.254707 9.547755 8.721926 8.994739 10.505463 7.672838 4.314131 2.495723 11.047896 11.433761 10.049090 2.467595 0.000000 8.071264 2.089002 2.631171 6.188752 6.248864 5.151833 3.913222 7.862079 7.233956 7.085208 7.100031 6.525828 4.883224 6.858075 8.467121 7.480764 8.164195 9.213749 8.790930 2.661676 1.091641 8.355229 8.732368 6.912710 8.089874 6.270342 6.788915 5.243106 9.042282 7.354164 7.893904 9.017545 8.626570 10.284668 9.607426 0.000000 8.187043 2.018639 3.694635 6.623333 6.120221 6.046524 4.242305 7.211203 6.818208 7.733686 6.218331 7.414893 5.454218 6.985600 9.097326 8.522746 7.140342 10.013533 9.768246 3.233514 1.088211 7.835278 7.969553 6.376540 7.790423 5.524986 5.740302 5.111560 9.523018 8.535878 6.731985 7.911553 7.751866 11.062150 10.665983 1.791543 0.000000 8.039527 2.089027 2.631415 6.186608 6.270970 5.150935 3.914268 7.513003 7.221342 7.080821 6.512723 6.522681 4.882955 6.848595 8.462014 7.477887 7.313052 9.208970 8.787039 2.662270 1.091643 7.911607 8.417556 7.040101 8.185222 5.606841 6.322761 5.271955 9.035934 7.352510 6.880191 8.241129 7.698196 10.279347 9.603646 1.777449 1.791498 0.000000 5.465360 3.912005 1.987538 3.169444 4.921338 1.015136 2.685946 6.995872 6.367248 3.241283 6.799052 2.187146 2.053720 4.535116 4.524534 2.964791 7.820394 4.921853 4.307331 2.575775 4.595555 6.892376 8.072050 6.731927 6.901918 5.786638 7.163226 4.363018 5.392297 2.924157 7.943482 8.814599 7.724798 6.002898 5.100349 4.551802 5.623341 4.551415 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317584 0.2313182 0.1487241 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= 981 RedAO= T EigKep= 1.05D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.99D-07 NBFU= 978 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= 1085 1085 1085 1085 1085 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.404300991976 -989.468703360276 -0.064402368300 -989.468639128189 0.000064232087 -989.469014611241 -0.000375483052 -989.469067616387 -0.000053005145 -989.469074928775 -0.000007312388 -989.469075439548 -0.000000510773 -989.469075486982 -0.000000047435 -989.469075494706 -0.000000007723 -989.469075495197 -0.000000000491 -989.469075495372 -0.000000000175 -989.469075495 11 9.850553376743e+02 -5.683259004327e+03 2.020918027104e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322150872 LenY= 11320924316 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. PT9849.700S Tue Mar 15 23:24:50 2022 -19.16862 -19.10947 -19.10056 -14.39628 -14.38201 -14.33716 -14.31258 -10.32264 -10.31627 -10.31619 -10.23579 -10.23409 -10.22419 -10.20738 -10.19446 -10.18778 -10.18731 -10.18385 -10.16723 -10.16591 -10.15787 -1.11373 -1.08138 -1.04859 -1.01833 -0.94751 -0.93097 -0.92169 -0.86382 -0.79854 -0.76888 -0.76502 -0.73906 -0.72883 -0.69496 -0.65733 -0.64731 -0.63250 -0.60411 -0.59539 -0.57418 -0.55699 -0.54759 -0.54624 -0.52469 -0.50945 -0.49188 -0.48544 -0.48110 -0.46863 -0.46205 -0.45819 -0.45315 -0.44935 -0.43716 -0.43485 -0.42542 -0.42196 -0.41356 -0.39197 -0.38667 -0.37397 -0.37372 -0.37053 -0.36963 -0.35316 -0.34076 -0.33580 -0.33216 -0.32914 -0.31198 -0.30752 -0.29031 -0.27852 -0.26964 -0.25582 -0.23334 -0.04591 -0.02500 -0.00782 -0.00525 0.00356 0.00882 0.01527 0.01604 0.02102 0.02393 0.03571 0.03668 0.04092 0.04350 0.04470 0.04780 0.05142 0.05687 0.06069 0.06349 0.06758 0.06989 0.07455 0.07613 0.07920 0.08206 0.08775 0.09354 0.09573 0.10018 0.10760 0.11019 0.11164 0.11512 0.12262 0.12569 0.12805 0.13142 0.13373 0.13535 0.14003 0.14137 0.14688 0.14807 0.15267 0.15440 0.15717 0.15925 0.16489 0.16552 0.16803 0.17125 0.17421 0.17528 0.18043 0.18545 0.18662 0.18855 0.19126 0.19216 0.19394 0.19927 0.20023 0.20200 0.20476 0.20635 0.21112 0.21561 0.21741 0.21962 0.22416 0.22593 0.22896 0.23623 0.23792 0.24189 0.24307 0.24569 0.24798 0.25236 0.25447 0.25551 0.25972 0.26122 0.26635 0.27230 0.27606 0.27800 0.28177 0.28283 0.28448 0.29252 0.29323 0.29857 0.30089 0.30251 0.30661 0.30720 0.31196 0.31441 0.31946 0.32204 0.32912 0.33113 0.33509 0.33721 0.34067 0.34344 0.34567 0.34989 0.35452 0.35612 0.36127 0.36641 0.37197 0.37499 0.38120 0.38471 0.38957 0.39490 0.39813 0.40510 0.40856 0.41159 0.41628 0.41947 0.41985 0.42255 0.42513 0.43186 0.43545 0.44043 0.44414 0.44794 0.45058 0.45405 0.46271 0.46625 0.46923 0.47491 0.47529 0.48389 0.49199 0.49904 0.50226 0.50545 0.50932 0.51300 0.51696 0.52151 0.52424 0.52516 0.53234 0.53402 0.53757 0.54336 0.54603 0.55538 0.55976 0.56434 0.56559 0.57012 0.57327 0.57959 0.58396 0.58609 0.58857 0.59248 0.59842 0.60191 0.60376 0.61005 0.61502 0.61532 0.61944 0.62160 0.62578 0.62955 0.63173 0.63649 0.63655 0.64317 0.64681 0.65162 0.65540 0.65976 0.66337 0.66957 0.67667 0.67764 0.68297 0.68738 0.68979 0.69701 0.69961 0.70242 0.71004 0.71138 0.71557 0.71957 0.72458 0.72858 0.73030 0.73632 0.73941 0.74340 0.74564 0.75254 0.75342 0.76021 0.76666 0.77128 0.78061 0.78664 0.78954 0.79388 0.80441 0.80809 0.81164 0.81784 0.82086 0.83290 0.83619 0.84422 0.85057 0.85379 0.85429 0.85955 0.86754 0.87047 0.87545 0.87969 0.88602 0.89638 0.90053 0.90661 0.91780 0.92138 0.92250 0.92913 0.94301 0.95024 0.95798 0.96771 0.97107 0.97998 0.98490 0.99062 0.99329 1.00148 1.00410 1.00982 1.01215 1.02205 1.02311 1.02977 1.03063 1.04262 1.04381 1.04971 1.05535 1.06555 1.07061 1.07398 1.07960 1.08311 1.08732 1.09275 1.10011 1.10247 1.10358 1.10625 1.11153 1.12220 1.12859 1.13098 1.13546 1.14342 1.14821 1.15162 1.15409 1.15784 1.16421 1.17320 1.17483 1.18033 1.18297 1.18463 1.19346 1.20059 1.20275 1.21041 1.21646 1.21883 1.22393 1.22692 1.22911 1.23035 1.23669 1.24155 1.24356 1.25294 1.25915 1.26247 1.27142 1.27174 1.27435 1.27757 1.28396 1.29057 1.29524 1.29686 1.30623 1.31021 1.32011 1.32764 1.33203 1.33616 1.34624 1.34790 1.35124 1.35358 1.35584 1.36325 1.36985 1.37195 1.37436 1.38180 1.38554 1.39140 1.39768 1.40148 1.40493 1.41074 1.41953 1.42716 1.43362 1.43608 1.44137 1.44440 1.45332 1.46315 1.46410 1.47096 1.47364 1.47798 1.48568 1.49001 1.49296 1.49493 1.50535 1.50852 1.52166 1.52670 1.53374 1.53499 1.54696 1.55674 1.56468 1.57354 1.57705 1.59127 1.59349 1.60071 1.61557 1.61936 1.63222 1.63740 1.65097 1.65726 1.66813 1.67689 1.68093 1.69246 1.69906 1.71390 1.71857 1.72699 1.74881 1.76247 1.76736 1.77324 1.78110 1.78790 1.79495 1.80028 1.81702 1.82358 1.83446 1.84675 1.86380 1.87170 1.87914 1.88028 1.89663 1.90368 1.90726 1.91634 1.93245 1.93900 1.94992 1.95427 1.95887 1.96382 1.97832 1.98101 1.98392 1.99337 2.00656 2.01065 2.01304 2.01686 2.02591 2.03010 2.04385 2.04687 2.05236 2.05966 2.07162 2.08435 2.09833 2.10297 2.11009 2.12384 2.12907 2.13191 2.14504 2.16048 2.17957 2.19028 2.19226 2.20995 2.22007 2.23580 2.25734 2.27149 2.27423 2.30226 2.30633 2.32477 2.33147 2.34180 2.35282 2.36785 2.38084 2.39165 2.39702 2.41589 2.42280 2.42821 2.44035 2.46344 2.46845 2.47831 2.50482 2.52525 2.53831 2.54328 2.55971 2.57474 2.58902 2.59415 2.60340 2.61229 2.62137 2.64027 2.67485 2.69720 2.70238 2.71343 2.71567 2.72649 2.73655 2.74947 2.75331 2.76567 2.77270 2.78297 2.79232 2.80302 2.81213 2.82195 2.82568 2.83338 2.83644 2.84972 2.85535 2.86278 2.86837 2.87331 2.88047 2.89193 2.89541 2.89946 2.90378 2.90710 2.91217 2.91967 2.92267 2.93375 2.94102 2.94573 2.96021 2.96281 2.96856 2.97297 2.98353 2.99866 3.00944 3.01383 3.03254 3.04263 3.04695 3.04884 3.06041 3.07496 3.07931 3.08672 3.09134 3.10617 3.12598 3.13543 3.14752 3.15418 3.16695 3.17528 3.18255 3.19351 3.20495 3.20729 3.21302 3.22703 3.23798 3.23864 3.24723 3.25242 3.25447 3.26120 3.27167 3.27771 3.29210 3.29580 3.30990 3.31646 3.32464 3.33396 3.34102 3.34530 3.35105 3.35664 3.36886 3.37411 3.38566 3.39428 3.40661 3.41886 3.43591 3.44046 3.45320 3.46107 3.46687 3.47451 3.49954 3.50654 3.52049 3.52948 3.53309 3.54502 3.55949 3.56841 3.57582 3.58255 3.58880 3.59725 3.61300 3.61741 3.62612 3.62919 3.63099 3.65246 3.65456 3.66198 3.67513 3.68162 3.69018 3.69960 3.70826 3.71281 3.72590 3.73343 3.75390 3.76308 3.78331 3.78586 3.79278 3.80320 3.80921 3.82645 3.83429 3.85033 3.85379 3.86530 3.87226 3.88429 3.89061 3.89564 3.89827 3.90775 3.91433 3.92722 3.95682 3.97036 3.99379 4.00767 4.01849 4.03674 4.04050 4.04682 4.05742 4.08960 4.10484 4.11840 4.12134 4.12933 4.13810 4.14706 4.15311 4.16175 4.17070 4.19771 4.20700 4.21405 4.21943 4.22943 4.23701 4.24222 4.24824 4.27575 4.27890 4.28930 4.29386 4.29478 4.30721 4.31462 4.32029 4.32525 4.33235 4.33853 4.34638 4.35797 4.37190 4.37671 4.38039 4.38517 4.40275 4.41016 4.41241 4.42283 4.43395 4.44421 4.45400 4.46428 4.46645 4.47792 4.48020 4.48881 4.49670 4.50581 4.51364 4.53551 4.54631 4.55257 4.55570 4.57356 4.58117 4.60027 4.60525 4.62195 4.62576 4.63925 4.64928 4.66064 4.66706 4.68597 4.69431 4.70803 4.71912 4.73147 4.74820 4.76108 4.78139 4.78964 4.79514 4.80717 4.82516 4.83371 4.86448 4.87460 4.88327 4.90242 4.96182 4.97253 4.98742 4.99396 5.02444 5.06475 5.07991 5.08636 5.08898 5.11650 5.14466 5.14975 5.15499 5.16735 5.17447 5.21169 5.22165 5.24092 5.27280 5.28839 5.31395 5.32835 5.35411 5.37617 5.38620 5.39247 5.45753 5.47276 5.48472 5.52120 5.54397 5.55867 5.58365 5.59374 5.59734 5.63128 5.66028 5.66785 5.68906 5.70122 5.72323 5.73849 5.74795 5.75678 5.78903 5.79337 5.80075 5.82393 5.83897 5.84918 5.86933 5.89092 5.93872 5.96912 5.98339 6.00163 6.04085 6.08538 6.11621 6.16125 6.25907 6.29984 6.32026 6.33374 6.37079 6.43972 6.48627 6.55411 6.66929 6.73211 6.79946 6.92150 7.01702 7.07042 7.09279 7.10036 7.11802 7.15603 7.17325 7.19211 7.20084 7.21595 7.24237 7.25030 7.25543 7.28147 7.29403 7.31091 7.31377 7.33593 7.35206 7.35936 7.36395 7.37638 7.38277 7.38425 7.40489 7.41996 7.42658 7.47244 7.48338 7.49310 7.50374 7.52618 7.55973 7.57434 7.60744 7.62872 7.64327 7.66407 7.68452 7.71367 7.76299 7.82692 7.84638 7.90426 7.90582 7.93814 7.94052 7.94938 7.95767 7.96823 7.99729 8.02308 8.03752 8.08049 8.10709 8.11289 8.16726 8.18745 8.22066 8.22734 8.24451 8.27383 8.29552 8.35176 8.37467 8.38579 8.42514 8.51252 8.53025 8.56505 8.64969 8.67119 9.37385 10.37581 10.38574 10.42803 10.46911 10.52198 10.59752 10.62048 10.67153 10.73773 10.78107 10.86694 10.96207 11.06002 11.17606 11.19448 11.34037 11.35514 11.53120 11.54160 11.87448 14.38042 14.41234 14.42071 14.46711 14.52504 14.53222 14.55100 14.66461 14.69593 14.80187 14.91411 14.98774 15.08095 15.12441 15.21559 24.10903 24.23807 24.30675 24.37522 24.48167 24.53188 24.93311 25.03121 25.14477 25.19060 25.26385 25.39191 25.42421 25.80100 36.06785 36.18334 36.23360 36.38334 50.22389 50.47417 50.50326 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.755912 -0.487535 -0.703709 -1.039059 -0.693811 -1.003719 -1.094173 -0.049440 0.030937 0.363012 -0.370785 0.182126 1.458948 0.977276 0.064528 0.167600 -0.515995 -0.437053 -0.244896 1.066507 0.009767 0.164527 0.132803 0.145031 0.148047 0.198831 0.149145 0.360656 0.184682 0.145993 0.138836 0.144713 0.146749 0.134385 0.134215 0.151328 0.143603 0.152296 0.299546 -0.00000 -0.1270 1.5380 0.3090 1.5739 -108.1785 -126.0046 -126.2765 -0.5741 4.1123 -0.2534 11.9747 -5.8514 -6.1233 -0.5741 4.1123 -0.2534 21.6470 61.7741 -10.6193 -32.2303 12.8490 5.2033 -15.8084 11.4850 -4.1120 -2.6205 -5417.4171 -3568.6134 -598.1208 -63.0244 134.1659 -207.0480 -27.9510 3.9392 18.5330 -1385.4778 -1103.5393 -706.0128 40.4558 26.0886 3.5994 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA PAULAPLA 15-Mar-2022 0 Single Point benomyl CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4690755 RMSD=5.508e-09 Dipole=0.1321194,0.6028975,-0.0497437 Quadrupole=8.5292925,-4.1838696,-4.3454229,-1.6580494,3.412413,-0.2451896 PG=C01 [X(C14H18N4O3)] 0 -0.5439804095 -2.6782999423 0.4085705177 0 2.485736524 2.7953040346 0.7702239042 0 0.4443012889 3.5622139554 0.1917297105 0 -0.798707431 -0.3958901609 0.263701097 0 1.2380254195 -1.3572178145 0.9486581334 0 -1.4308787432 1.6967714193 -0.0918457147 0 0.8675014355 1.2895184518 0.5203355931 0 2.8480341475 -2.9210221234 -0.1437147246 0 2.1693361435 -2.4636521464 1.1530581657 0 -2.1706813775 -0.4220464591 -0.0827415507 0 3.7071298093 -1.8371775171 -0.8024174374 0 -2.5562064938 0.9089181645 -0.3018561086 0 -0.3638616712 0.9278814537 0.2486031798 0 -0.0211551195 -1.5874660773 0.5419948982 0 -3.0898280344 -1.4579184277 -0.2154386234 0 -3.8522404643 1.2550660609 -0.6561623201 0 4.3651545464 -2.3119477244 -2.1007677041 0 -4.3952223293 -1.1123051521 -0.5718839713 0 -4.773636374 0.2166871351 -0.7894706745 0 1.1839967494 2.6198225628 0.4669626754 0 2.9508377554 4.1543996117 0.7521521104 0 2.0736071761 -3.261473463 -0.839802832 0 3.4694107433 -3.7953473937 0.0858228274 0 2.9170743389 -2.1228790184 1.8747005016 0 1.6192190277 -3.2915728557 1.6029117656 0 3.0885339256 -0.9566101641 -1.0078895838 0 4.4801672841 -1.5098292385 -0.0956224209 0 1.5624996087 -0.3882310949 0.9417706711 0 -2.7933695821 -2.4812062603 -0.0504842772 0 -4.1312250453 2.2885541986 -0.8205933549 0 4.9727834657 -1.5232065431 -2.552741697 0 5.0158317747 -3.173953196 -1.9218458715 0 3.6110246117 -2.6142756504 -2.8342516659 0 -5.1310576049 -1.8998181106 -0.6827611323 0 -5.7960708619 0.4454649368 -1.0654251987 0 2.4032055229 4.759244846 1.477369749 0 4.0048856495 4.101431436 1.0174468936 0 2.8272378247 4.5913278972 -0.2405721576 0 -1.313074146 2.7027810031 -0.159431936