Gaussian 16 GINC-CIBELES2-329 APULGAR Optimization oxadixyl CONF3 gas EM64L-G16RevC.01 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 74 74 548 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18N2O4)] C1[X(C14H18N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 260.1607999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5809,-2.4982,-.0806;2.4239,-.6677,-1.3603;2.0389,.9273,1.3562;.0804,2.729,-.7825;.8519,-1.1771,.2631;.2553,.0534,.2766;.8672,-2.0301,1.4317;-1.1485,.0801,.0286;1.7809,-3.1325,.9092;-2.0271,.2444,1.105;-1.6189,-.1074,-1.2754;2.0013,-1.3588,-.4861;.9846,1.1049,.7969;-3.3953,.2571,.8466;-2.9912,-.0987,-1.4859;-1.5628,.4218,2.524;-.6904,-.3316,-2.427;-3.8761,.0893,-.4375;.4066,2.4979,.5502;1.2076,2.8603,-1.6163;-.1295,-2.3982,1.676;1.2876,-1.5181,2.3017;2.4306,-3.5518,1.6749;1.2101,-3.9421,.4477;-4.0873,.3901,1.669;-3.3699,-.2332,-2.4914;-.6442,-.1146,2.7508;-1.3846,1.4713,2.7668;-2.3238,.0684,3.2178;.1654,.3372,-2.4033;-.2977,-1.3496,-2.4267;-1.2126,-.1853,-3.3715;-4.9421,.0996,-.6229;1.1545,3.2074,.9277;-.5056,2.6446,1.1332;.8425,3.075,-2.6193;1.8153,1.9506,-1.6566;1.8525,3.6886,-1.2979; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4013540/Gau-25650.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4013540/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/oxadixyl/gas/C #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 oxadixyl CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 (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 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 20 9 12 12 13 19 20 6 7 12 8 13 9 21 22 10 11 23 24 14 16 15 17 19 18 25 18 26 27 28 29 30 31 32 33 34 35 36 37 38 1.422 1.341 1.1919 1.2066 1.3913 1.4082 1.3676 1.4469 1.3839 1.4257 1.3814 1.5242 1.0902 1.0935 1.3991 1.3989 1.0882 1.0928 1.3924 1.5036 1.3884 1.4962 1.5283 1.3813 1.0831 1.3848 1.0828 1.0876 1.0918 1.0887 1.0864 1.0912 1.089 1.0821 1.0978 1.0925 1.0888 1.0947 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 19 6 6 7 5 5 8 5 5 5 9 9 21 6 6 10 1 1 1 7 7 23 8 8 14 8 8 15 1 1 2 3 3 6 10 10 18 11 11 18 10 10 10 27 27 28 11 11 11 30 30 31 14 14 15 4 4 4 13 13 34 4 4 4 36 36 37 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 20 7 12 12 8 13 13 9 21 22 21 22 22 10 11 11 7 23 24 23 24 24 14 16 16 15 17 17 2 5 5 6 19 19 18 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 13 34 35 34 35 35 36 37 38 37 38 38 110.2594 113.2616 121.8071 119.0692 110.5494 116.4049 117.2727 124.8244 98.9643 111.7395 111.7521 112.3734 112.3933 109.3469 119.1255 119.3849 121.4469 104.6681 109.0083 109.2938 113.2835 111.5617 108.8832 118.3825 123.0937 118.5207 118.2216 121.9337 119.8398 124.1389 107.8713 127.9755 121.5973 122.6432 115.6793 120.8907 119.2133 119.8926 121.1752 119.0621 119.7605 113.5357 111.9418 110.3212 106.8492 107.3005 106.5263 112.3205 111.2796 110.4815 106.9056 108.3002 107.3413 119.8588 120.0696 120.0708 113.2502 112.4434 107.0458 106.0146 110.6049 107.3724 107.1815 112.8704 111.6598 108.4267 108.3953 108.1742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 20 20 20 19 19 19 7 7 12 12 6 6 6 12 12 12 6 6 7 7 5 5 13 13 5 5 8 8 5 5 5 21 21 21 22 22 22 6 6 11 11 6 6 10 10 8 8 16 16 8 8 8 14 14 14 8 8 17 17 8 8 8 15 15 15 3 3 3 6 6 6 10 10 25 25 11 11 26 26 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 12 12 19 19 19 20 20 20 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 7 23 24 2 5 13 34 35 36 37 38 8 13 8 13 9 21 22 9 21 22 1 2 1 2 10 11 10 11 3 19 3 19 1 23 24 1 23 24 1 23 24 14 16 14 16 15 17 15 17 18 25 18 25 27 28 29 27 28 29 18 26 18 26 30 31 32 30 31 32 4 34 35 4 34 35 15 33 15 33 14 33 14 33 -19.0992 -140.5881 100.5126 -175.7812 2.9439 -70.7673 49.3877 167.068 -177.8514 62.8405 -59.2834 -84.5336 82.194 130.6478 -62.6246 -173.2119 68.2493 -54.6452 -25.7466 -144.2854 92.82 164.3179 -17.0206 15.846 -165.4926 102.6076 -75.051 -62.999 119.3424 -8.3151 168.5103 157.1784 -25.9963 26.0261 144.6571 -92.052 144.0878 -97.2811 26.0098 -92.0582 26.5728 149.8638 -179.4752 1.1747 -1.8667 178.7832 178.9575 -0.2327 1.355 -177.8352 1.0715 -179.5957 -179.5481 -0.2154 -32.7534 88.3312 -153.2306 147.8973 -91.0181 27.4201 -0.0334 179.4238 179.1744 -1.3685 -43.5846 76.2335 -164.6274 137.238 -102.944 16.1951 126.5149 2.7623 -113.3274 -50.2738 -174.0264 69.8839 0.2018 179.8832 -179.1265 0.555 -0.7364 179.5821 179.8102 0.1287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 568 A 548 A 864 568 1728.7689812249 38 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= 548 RedAO= T EigKep= 2.38D-06 NBF= 548 NBsUse= 545 1.00D-06 EigRej= 8.78D-07 NBFU= 545 Berny optimization. local minimum Step number 21 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00120 0.00282 0.00840 0.00955 0.01535 0.01570 0.01660 0.01788 0.01837 0.01918 0.02052 0.02181 0.02251 0.02269 0.02291 0.02314 0.02397 0.02598 0.03513 0.04020 0.04452 0.04991 0.05347 0.05662 0.05858 0.06844 0.06936 0.07178 0.07204 0.07297 0.07452 0.08014 0.08170 0.08844 0.10298 0.10744 0.11298 0.11707 0.12235 0.14776 0.15435 0.15877 0.15922 0.15951 0.15999 0.16000 0.16012 0.16021 0.16037 0.16051 0.16439 0.16520 0.21176 0.22130 0.23082 0.23277 0.23479 0.23845 0.24507 0.24879 0.25091 0.25402 0.25941 0.26243 0.27811 0.28786 0.29140 0.30308 0.32148 0.32952 0.33365 0.33908 0.34011 0.34415 0.34459 0.34507 0.34615 0.34747 0.34768 0.34913 0.34936 0.34970 0.35001 0.35281 0.35541 0.35637 0.35669 0.35752 0.36150 0.36600 0.36860 0.40828 0.42091 0.43888 0.44531 0.45031 0.46188 0.47432 0.48299 0.48657 0.50306 0.50706 0.53502 0.53833 0.64321 1.00957 1.09888 -3.09706608e-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 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 2.73273 2.56570 2.26386 2.29825 2.66743 2.70251 2.62421 2.76762 2.64403 2.72234 2.62330 2.89339 2.06086 2.06693 2.65696 2.65493 2.05665 2.06541 2.64283 2.85544 2.63804 2.84108 2.90217 2.62625 2.04977 2.63000 2.04945 2.06023 2.07001 2.06232 2.05655 2.06731 2.06201 2.04906 2.07228 2.06090 2.05951 2.06954 2.07455 1.91748 1.97977 2.10561 2.06026 1.92008 2.03832 2.04895 2.18346 1.73155 1.94052 1.92730 1.96663 1.96194 1.92816 2.07239 2.08250 2.12806 1.82566 1.88681 1.88871 1.98535 1.95250 1.91912 2.06220 2.13488 2.08599 2.05839 2.11892 2.10586 2.17074 1.88489 2.22730 2.12549 2.13927 2.01534 2.10819 2.08090 2.09405 2.11383 2.07736 2.09194 1.96233 1.94895 1.92779 1.86360 1.88788 1.86925 1.94389 1.93567 1.93167 1.85872 1.90552 1.88601 2.09552 2.09359 2.09407 1.95926 1.95410 1.85568 1.84938 1.94083 1.90553 1.85435 1.95059 1.93353 1.90849 1.90752 1.90830 -0.32933 -2.45061 1.75467 -3.08853 0.03043 -1.17008 0.90755 2.98721 -3.08945 1.11326 -1.01949 -1.59084 1.39055 2.24855 -1.05325 -2.96912 1.24060 -0.90617 -0.47545 -2.54891 1.58751 2.81669 -0.34849 0.30409 -2.86108 1.82042 -1.29829 -1.14718 2.01729 -0.17325 2.88612 2.79339 -0.43043 0.46813 2.52315 -1.57239 2.52201 -1.70615 0.48149 -1.56867 0.48636 2.67400 -3.13951 0.01877 -0.02142 3.13686 3.13181 -0.00342 0.01386 -3.12137 0.01375 -3.13733 3.13914 -0.01195 -0.63961 1.45481 -2.75024 2.51890 -1.66987 0.40826 0.00157 3.13170 3.13685 -0.01621 -0.76056 1.30627 -2.88382 2.38757 -1.82879 0.26430 2.05146 -0.08662 -2.15517 -1.00719 3.13791 1.06936 0.00098 3.13998 -3.13105 0.00795 -0.00890 3.13529 -3.13893 0.00526 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00014 -0.00016 -0.00015 0.00017 0.00016 0.00017 -0.00011 -0.00002 -0.00008 0.00001 0.00003 0.00004 0.00003 0.00001 0.00002 0.00001 -0.00005 -0.00001 -0.00001 0.00003 0.00005 0.00005 -0.00005 -0.00005 -0.00003 -0.00004 0.00007 0.00006 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00013 -0.00014 -0.00012 -0.00012 -0.00013 -0.00012 0.00000 -0.00001 -0.00001 -0.00003 0.00033 0.00034 0.00031 0.00035 0.00036 0.00033 0.00008 0.00010 0.00007 0.00009 0.00011 0.00008 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00008 0.00008 0.00008 0.00001 -0.00007 -0.00003 -0.00006 -0.00006 0.00017 0.00017 0.00018 0.00013 0.00012 0.00007 0.00006 -0.00004 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00010 0.00001 0.00003 -0.00005 0.00004 0.00003 0.00005 0.00003 -0.00003 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00001 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 -0.00000 0.00004 0.00003 -0.00002 -0.00002 -0.00001 -0.00006 -0.00005 -0.00005 0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00008 0.00008 0.00007 -0.00002 -0.00006 -0.00017 -0.00022 -0.00021 0.00035 0.00033 0.00035 0.00002 0.00010 -0.00001 0.00007 -0.00001 0.00000 -0.00000 0.00002 0.00003 0.00003 0.00005 0.00001 0.00002 -0.00002 0.00009 0.00007 -0.00000 -0.00002 -0.00006 -0.00009 0.00003 0.00001 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00003 -0.00006 -0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00006 0.00004 -0.00015 -0.00015 -0.00014 -0.00018 -0.00019 -0.00017 0.00002 0.00000 0.00002 -0.00000 0.00030 0.00032 0.00029 0.00031 0.00033 0.00030 0.00004 0.00008 0.00005 0.00006 0.00010 0.00007 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00001 2.73273 2.56572 2.26386 2.29826 2.66746 2.70251 2.62421 2.76762 2.64401 2.72234 2.62329 2.89340 2.06086 2.06693 2.65697 2.65492 2.05665 2.06540 2.64282 2.85545 2.63805 2.84109 2.90217 2.62626 2.04977 2.62999 2.04945 2.06023 2.07001 2.06232 2.05654 2.06732 2.06201 2.04906 2.07227 2.06090 2.05951 2.06954 2.07455 1.91749 1.97976 2.10561 2.06027 1.92009 2.03835 2.04896 2.18342 1.73157 1.94052 1.92730 1.96661 1.96194 1.92816 2.07237 2.08252 2.12806 1.82566 1.88682 1.88871 1.98535 1.95249 1.91913 2.06220 2.13487 2.08600 2.05838 2.11894 2.10585 2.17073 1.88489 2.22731 2.12550 2.13924 2.01536 2.10819 2.08091 2.09404 2.11384 2.07736 2.09194 1.96231 1.94897 1.92778 1.86359 1.88788 1.86925 1.94391 1.93565 1.93166 1.85873 1.90553 1.88600 2.09551 2.09359 2.09408 1.95922 1.95409 1.85569 1.84937 1.94087 1.90554 1.85435 1.95056 1.93354 1.90851 1.90752 1.90829 -0.32926 -2.45053 1.75474 -3.08855 0.03037 -1.17025 0.90733 2.98700 -3.08911 1.11360 -1.01915 -1.59082 1.39065 2.24854 -1.05318 -2.96913 1.24061 -0.90617 -0.47543 -2.54888 1.58754 2.81673 -0.34849 0.30411 -2.86111 1.82051 -1.29822 -1.14719 2.01727 -0.17332 2.88603 2.79342 -0.43042 0.46807 2.52310 -1.57245 2.52196 -1.70620 0.48144 -1.56873 0.48630 2.67394 -3.13954 0.01871 -0.02144 3.13681 3.13182 -0.00340 0.01385 -3.12137 0.01378 -3.13733 3.13919 -0.01191 -0.63975 1.45465 -2.75038 2.51872 -1.67006 0.40809 0.00159 3.13170 3.13686 -0.01621 -0.76025 1.30659 -2.88353 2.38788 -1.82846 0.26460 2.05150 -0.08655 -2.15512 -1.00713 3.13801 1.06944 0.00097 3.13998 -3.13104 0.00797 -0.00891 3.13526 -3.13892 0.00525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000608 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.510761e-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 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 20 9 12 12 13 19 20 6 7 12 8 13 9 21 22 10 11 23 24 14 16 15 17 19 18 25 18 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4461 1.3577 1.198 1.2162 1.4115 1.4301 1.3887 1.4646 1.3992 1.4406 1.3882 1.5311 1.0906 1.0938 1.406 1.4049 1.0883 1.093 1.3985 1.511 1.396 1.5034 1.5358 1.3898 1.0847 1.3917 1.0845 1.0902 1.0954 1.0913 1.0883 1.094 1.0912 1.0843 1.0966 1.0906 1.0898 1.0952 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 19 6 6 7 5 5 8 5 5 5 9 9 21 6 6 10 1 1 1 7 7 23 8 8 14 8 8 15 1 1 2 3 3 6 10 10 18 11 11 18 10 10 10 27 27 28 11 11 11 30 30 31 14 14 15 4 4 4 13 13 34 4 4 4 36 36 37 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 20 7 12 12 8 13 13 9 21 22 21 22 22 10 11 11 7 23 24 23 24 24 14 16 16 15 17 17 2 5 5 6 19 19 18 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 13 34 35 34 35 35 36 37 38 37 38 38 109.8637 113.4322 120.6425 118.0444 110.0125 116.7872 117.396 125.1029 99.2104 111.1834 110.4263 112.6797 112.411 110.4752 118.7391 119.3183 121.929 104.6027 108.1062 108.2149 113.7524 111.87 109.9576 118.1554 122.3195 119.5182 117.9369 121.405 120.6571 124.3741 107.9965 127.6149 121.7814 122.5714 115.4707 120.7903 119.227 119.9804 121.1137 119.024 119.8591 112.433 111.6665 110.454 106.7762 108.1674 107.1001 111.3767 110.9055 110.6763 106.4966 109.1784 108.0606 120.0642 119.954 119.9816 112.2572 111.9614 106.3226 105.9617 111.2015 109.1789 106.2465 111.7606 110.783 109.3484 109.2931 109.3373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 20 20 20 19 19 19 7 7 12 12 6 6 6 12 12 12 6 6 7 7 5 5 13 13 5 5 8 8 5 5 5 21 21 21 22 22 22 6 6 11 11 6 6 10 10 8 8 16 16 8 8 8 14 14 14 8 8 17 17 8 8 8 15 15 15 3 3 3 6 6 6 10 10 25 25 11 11 26 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 9 9 9 12 12 19 19 19 20 20 20 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 7 23 24 2 5 13 34 35 36 37 38 8 13 8 13 9 21 22 9 21 22 1 2 1 2 10 11 10 11 3 19 3 19 1 23 24 1 23 24 1 23 24 14 16 14 16 15 17 15 17 18 25 18 25 27 28 29 27 28 29 18 26 18 26 30 31 32 30 31 32 4 34 35 4 34 35 15 33 15 33 14 33 14 -18.8694 -140.4098 100.5353 -176.9598 1.7433 -67.0409 51.9986 171.1545 -177.0126 63.7852 -58.4127 -91.1483 79.6726 128.8325 -60.3466 -170.1181 71.0813 -51.9194 -27.2412 -146.0418 90.9575 161.3842 -19.967 17.4232 -163.9281 104.3023 -74.3868 -65.7287 115.5822 -9.9267 165.3623 160.0494 -24.6616 26.8219 144.566 -90.0913 144.5007 -97.7552 27.5875 -89.8779 27.8661 153.2089 -179.8807 1.0756 -1.2275 179.7288 179.4397 -0.1957 0.7941 -178.8414 0.788 -179.7558 179.8593 -0.6846 -36.6467 83.3543 -157.5771 144.3223 -95.6767 23.3918 0.0898 179.4329 179.7282 -0.9287 -43.5767 74.8438 -165.2308 136.7977 -104.7818 15.1435 117.5402 -4.9632 -123.4821 -57.7076 179.7889 61.2701 0.0562 179.9075 -179.3959 0.4554 -0.5098 179.639 -179.8474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0475942920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5809,-2.4982,-.0806;2.4239,-.6677,-1.3603;2.0389,.9273,1.3562;.0804,2.7291,-.7825;.8519,-1.1771,.2631;.2553,.0534,.2766;.8672,-2.0301,1.4317;-1.1485,.0801,.0287;1.7809,-3.1325,.9092;-2.0271,.2444,1.105;-1.6189,-.1074,-1.2754;2.0013,-1.3588,-.4861;.9846,1.1049,.7969;-3.3953,.2571,.8466;-2.9912,-.0987,-1.4859;-1.5628,.4218,2.524;-.6904,-.3316,-2.427;-3.8761,.0893,-.4375;.4066,2.4979,.5502;1.2077,2.8603,-1.6163;-.1295,-2.3982,1.676;1.2876,-1.5181,2.3017;2.4306,-3.5517,1.6749;1.2101,-3.9421,.4477;-4.0873,.3901,1.669;-3.3699,-.2332,-2.4914;-.6442,-.1146,2.7507;-1.3846,1.4713,2.7668;-2.3238,.0684,3.2178;.1654,.3372,-2.4033;-.2977,-1.3496,-2.4267;-1.2126,-.1854,-3.3715;-4.9421,.0996,-.6229;1.1545,3.2074,.9277;-.5056,2.6446,1.1332;.8425,3.075,-2.6193;1.8153,1.9506,-1.6566;1.8525,3.6886,-1.298; 0.000000 2.238983 0.000000 3.754003 3.173654 0.000000 5.836869 4.166944 3.414084 0.000000 2.202905 2.316438 2.651864 4.116587 0.000000 3.470856 2.811097 2.260683 2.882923 1.367590 0.000000 2.333056 3.474915 3.181983 5.307668 1.446938 2.459645 0.000000 4.535193 3.905136 3.555214 3.030659 2.374280 1.425725 3.238001 0.000000 1.422033 3.411690 4.092569 6.333370 2.259248 3.588588 1.524226 4.435953 0.000000 5.491915 5.169199 4.130577 3.765309 3.319372 2.435545 3.695543 1.399084 5.093400 0.000000 4.978095 4.082255 4.623338 3.343043 3.100961 2.438613 4.147975 1.398893 5.047964 2.440590 0.000000 1.341044 1.191895 2.936347 4.526434 1.383942 2.371657 2.326956 3.500960 2.267435 4.618421 3.910859 0.000000 4.037362 3.141223 1.206605 2.439290 2.347300 1.381375 3.200736 2.488024 4.313036 3.147282 3.541468 2.957987 0.000000 6.645774 6.291905 5.499008 4.565594 4.520652 3.700391 4.872630 2.397591 6.187597 1.392439 2.791260 5.788820 4.461417 0.000000 6.227386 5.446288 5.867885 4.233879 4.357903 3.697148 5.208626 2.391941 6.141076 2.785655 1.388385 5.245231 4.739893 2.393816 0.000000 5.699213 5.671762 3.819887 4.353931 3.674150 2.914134 3.620761 2.552526 5.140179 1.503578 3.836496 4.993432 3.152555 2.489771 4.288448 0.000000 4.571803 3.309002 4.831874 3.558933 3.214095 2.889986 4.494568 2.531725 5.008282 3.820143 1.496190 3.473903 3.906772 4.287103 2.496680 5.083468 0.000000 6.965273 6.412004 6.237499 4.768757 4.944551 4.192747 5.521262 2.767148 6.647909 2.412871 2.415721 6.053350 5.116738 1.381334 1.384775 3.772566 3.779396 0.000000 5.485133 4.211940 2.404345 1.391324 3.713015 2.464440 4.635999 2.921660 5.806882 3.362907 3.771334 4.300188 1.528276 4.423063 4.736368 3.476375 4.251258 5.011819 0.000000 5.740851 3.740492 3.641876 1.408241 4.467546 3.516908 5.772556 3.998319 6.528454 4.971098 4.112509 4.439423 2.992503 5.833458 5.138386 5.546543 3.801044 5.908667 2.338058 0.000000 3.231453 4.328270 3.982892 5.690080 2.109697 2.849014 1.090237 3.145506 2.185624 3.303058 4.022017 3.208630 3.779600 4.289978 4.845036 3.275032 4.628234 4.969014 5.052441 6.346588 0.000000 2.882481 3.927446 2.727370 5.385895 2.112357 2.763412 1.093488 3.695340 2.188354 3.940264 4.820065 2.882077 3.039088 5.215182 5.887985 3.455065 5.261291 6.062192 4.469078 5.876012 1.781636 0.000000 2.052913 4.186946 4.507464 7.142171 3.181897 4.436728 2.195174 5.358218 1.088221 5.882741 6.079954 3.108513 4.954372 7.009608 7.163076 5.697153 6.077504 7.582444 6.477681 7.310396 2.808014 2.415590 0.000000 2.059925 3.932445 5.022355 6.877056 2.794243 4.111591 2.177553 4.681536 1.092795 5.332750 5.067229 2.858534 5.064070 6.245158 6.013382 5.571711 4.991170 6.550159 6.490794 7.108644 2.384754 3.052746 1.774309 0.000000 7.474558 7.258904 6.157704 5.371311 5.369287 4.572809 5.519157 3.379920 6.886382 2.141039 3.874309 6.691402 5.195760 1.083076 3.375501 2.665596 5.370051 2.138310 5.088292 6.703168 4.841373 5.738593 7.617201 6.951415 0.000000 6.808405 5.919122 6.738423 4.857993 5.128562 4.570105 6.047549 3.373956 6.819136 3.868484 2.135583 5.842820 5.618293 3.373870 1.082836 5.371142 2.682090 2.139801 5.565287 5.593731 5.705671 6.805664 7.875071 6.585620 4.267558 0.000000 4.909136 5.159470 3.198365 4.592976 3.091253 2.637962 2.773677 2.775248 4.287241 2.179382 4.142410 4.361646 2.820914 3.366346 4.843295 1.087622 5.182517 4.544337 3.573853 5.599181 2.575777 2.429686 4.735605 4.836557 3.644157 5.909596 0.000000 6.292011 6.009366 3.742399 4.040503 4.276019 3.301601 4.371781 3.080344 5.887781 2.163261 4.345836 5.482229 3.102809 3.033881 4.809533 1.091832 5.541472 4.287755 3.029170 5.278313 4.211616 4.036473 6.401448 6.435471 3.111150 5.873285 1.750263 0.000000 6.443819 6.636347 4.820375 5.372296 4.512947 3.911830 4.216155 3.398840 5.694195 2.140791 4.551517 5.870425 4.228474 2.608917 4.753745 1.088702 5.889973 3.971272 4.524827 6.605624 3.643598 4.049462 6.171714 6.020444 2.369054 5.812064 1.752842 1.747461 0.000000 4.389636 2.682950 4.241727 2.890514 3.142275 2.696349 4.561140 2.776078 5.061746 4.138051 2.157185 3.150067 3.391429 4.821441 3.315948 5.222289 1.086381 4.501028 3.667392 2.841063 4.920379 5.180575 6.073442 5.247085 5.888309 3.582122 5.236760 5.515273 6.153429 0.000000 3.887083 3.001478 4.995482 4.413861 2.930248 3.095503 4.087479 2.965970 4.315910 4.243211 2.148114 3.008561 4.249787 4.784498 3.115284 5.408200 1.091217 4.339670 4.915457 4.543828 4.237947 4.989917 5.395908 4.154059 5.844950 3.269480 5.333995 6.009295 6.162505 1.749412 0.000000 5.528953 4.183405 5.844777 4.107123 4.296016 3.939541 5.549717 3.411091 5.997541 4.570227 2.136562 4.475675 4.885479 4.769919 2.593539 5.937054 1.089048 3.972183 5.020076 4.267805 5.616672 6.341294 7.076097 5.879481 5.831147 2.330481 6.148965 6.360245 6.687143 1.763303 1.756476 0.000000 7.977318 7.442397 7.303141 5.671404 5.998777 5.274798 6.519552 3.849181 7.615230 3.391706 3.392954 7.096205 6.176700 2.139331 2.142438 4.628873 4.638664 1.082052 5.978008 6.813769 5.889356 7.069569 8.542149 7.438423 2.463295 2.464455 5.467969 5.101720 4.648377 5.414078 5.188883 4.641672 0.000000 5.966970 4.675724 2.482811 2.075404 4.444862 3.343680 5.269531 3.986470 6.370827 4.351261 4.851098 4.854505 2.113439 5.423238 5.826045 4.206167 5.213653 6.073978 1.097837 2.568107 5.799259 4.923000 6.919005 7.165819 5.997030 6.633145 4.194640 3.583783 5.215042 4.506854 5.841875 5.966312 7.016514 0.000000 6.119452 5.076457 3.077811 2.005116 4.147885 2.833158 4.881203 2.865262 6.217161 2.841924 3.822832 4.993383 2.168952 3.759304 4.534712 2.827150 4.644012 4.511832 1.092501 3.246782 5.085812 4.680668 6.878149 6.840893 4.266020 5.442775 3.201371 2.194952 3.779946 4.275621 5.354449 5.366631 5.407710 1.764946 0.000000 6.366100 4.253618 4.674264 2.018525 5.136970 4.226243 6.517184 4.465999 7.201688 5.487936 4.241752 5.054951 3.946197 6.157266 5.104370 6.267319 3.740543 5.995014 3.250939 1.088783 7.025010 6.746193 8.054566 7.666908 7.064173 5.357756 6.420426 6.045017 7.289527 2.828557 4.573259 3.926727 6.804445 3.563160 4.010517 0.000000 4.781347 2.704328 3.189705 2.092818 3.794128 3.125714 5.126643 3.888772 5.694073 5.030030 4.021700 3.515257 2.724922 6.023590 5.227893 5.588063 3.475669 6.110825 2.674653 1.094729 5.813818 5.289458 6.461660 6.286341 6.952416 5.687903 5.453356 5.480446 6.665901 2.425419 3.993630 4.083003 7.082126 2.948681 3.694749 1.771268 0.000000 6.347351 4.394046 3.834597 2.080072 5.206997 4.271408 6.412930 4.877170 7.169708 5.717317 5.143980 5.114504 3.437681 6.626693 6.151444 6.078150 4.889064 6.819955 2.631304 1.096927 7.058478 6.355041 7.848242 7.854168 7.413836 6.639164 6.090180 5.649541 7.137170 3.911513 5.592964 5.357394 7.713799 2.381636 3.544167 1.772704 1.775044 0.000000 C14H18N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4311,-.9428,.6866;-2.4071,.9587,1.2771;-1.5442,1.1789,-1.7691;1.1403,2.5787,-.191;-1.3257,-.7061,.0833;-.2541,.0574,-.2897;-1.7885,-1.8158,-.7216;1.0335,-.4389,.0689;-3.0552,-2.1594,.0535;1.8228,-1.054,-.9089;1.4595,-.3451,1.3981;-2.3871,-.1025,.7348;-.4838,1.0668,-1.2042;3.073,-1.5429,-.5392;2.7085,-.8558,1.7247;1.3902,-1.1987,-2.3416;.6043,.2677,2.4619;3.5157,-1.4441,.7656;.659,2.0642,-1.3908;.2409,3.4629,.4354;-1.0709,-2.6365,-.7287;-1.9995,-1.5101,-1.7501;-3.8715,-2.4946,-.5832;-2.866,-2.9195,.8155;3.698,-2.0157,-1.2869;3.0558,-.782,2.7477;.317,-1.3287,-2.4603;1.6724,-.3319,-2.9425;1.8732,-2.0617,-2.797;.1267,1.1852,2.1297;-.1925,-.4114,2.7695;1.1988,.4925,3.3462;4.4889,-1.8303,1.0386;.2727,2.8463,-2.0573;1.5032,1.5911,-1.8979;.7282,3.8327,1.3361;-.6987,2.9807,.7235;.0029,4.3202,-.2062; 0.4633049 0.3235745 0.2819795 -19.17625 -19.13843 -19.11209 -19.10429 -14.39021 -14.38801 -10.32477 -10.28687 -10.25256 -10.23412 -10.23210 -10.22204 -10.20900 -10.20000 -10.19420 -10.18426 -10.18393 -10.18102 -10.17840 -10.16316 -1.14452 -1.08566 -1.05671 -1.04290 -1.02507 -0.90551 -0.86365 -0.80370 -0.78669 -0.77045 -0.75294 -0.71597 -0.69460 -0.68615 -0.67249 -0.64616 -0.63164 -0.59678 -0.56914 -0.55565 -0.53983 -0.52487 -0.51333 -0.50127 -0.49453 -0.49020 -0.48824 -0.46278 -0.45524 -0.44569 -0.44267 -0.44201 -0.43775 -0.42760 -0.42341 -0.42014 -0.41775 -0.41313 -0.40934 -0.38600 -0.38416 -0.37721 -0.36433 -0.36162 -0.36152 -0.34090 -0.31060 -0.30771 -0.29780 -0.29172 -0.28686 -0.25779 -0.25501 -0.25234 -0.03550 -0.02378 -0.01139 -0.00638 0.00329 0.00603 0.01311 0.02057 0.02468 0.02714 0.03148 0.03366 0.03614 0.04610 0.05034 0.05189 0.05682 0.06277 0.06643 0.06845 0.07437 0.07806 0.08299 0.08835 0.09266 0.09559 0.09870 0.10068 0.10328 0.10495 0.11866 0.12157 0.12544 0.12659 0.13302 0.13470 0.13882 0.13939 0.14280 0.14817 0.15124 0.15326 0.15699 0.15948 0.16032 0.16694 0.17019 0.17660 0.17900 0.18242 0.18346 0.18764 0.18919 0.19138 0.19383 0.19707 0.20223 0.20435 0.20672 0.20988 0.21563 0.21859 0.21945 0.22642 0.22740 0.23280 0.23651 0.24007 0.24221 0.24493 0.24647 0.25138 0.25538 0.25653 0.26220 0.26316 0.26728 0.27177 0.27846 0.28045 0.28425 0.28928 0.29385 0.29857 0.30116 0.31086 0.31271 0.31463 0.31938 0.32495 0.32614 0.33151 0.33353 0.33915 0.34552 0.35358 0.35623 0.35906 0.36081 0.36561 0.36694 0.37522 0.38120 0.38575 0.38817 0.39249 0.39814 0.40327 0.40790 0.41520 0.42491 0.43315 0.43656 0.44782 0.45559 0.45917 0.46918 0.47397 0.48825 0.49464 0.50060 0.50867 0.51458 0.52129 0.53013 0.53576 0.54379 0.54600 0.55803 0.56378 0.56639 0.56924 0.57562 0.58189 0.59206 0.59581 0.60821 0.61063 0.61252 0.62756 0.62946 0.63486 0.64495 0.64789 0.65887 0.66584 0.66899 0.67562 0.67862 0.68474 0.69541 0.69889 0.70235 0.70282 0.71060 0.71769 0.72016 0.72226 0.72544 0.73353 0.73592 0.74522 0.75050 0.75225 0.76170 0.76735 0.77444 0.78162 0.78873 0.79116 0.80666 0.81223 0.81724 0.83454 0.83850 0.84819 0.85294 0.88042 0.89290 0.89826 0.92015 0.92370 0.94913 0.95101 0.95232 0.96698 0.98184 0.98897 1.00726 1.01502 1.02656 1.03327 1.04308 1.04784 1.05830 1.07215 1.07470 1.08124 1.09672 1.11245 1.11419 1.13138 1.13625 1.15782 1.16272 1.17025 1.18454 1.19330 1.20172 1.21977 1.22733 1.24011 1.25057 1.25737 1.26538 1.27922 1.29122 1.30314 1.30847 1.32547 1.33416 1.35263 1.36042 1.36818 1.37328 1.38549 1.39486 1.41303 1.42024 1.44342 1.45538 1.46967 1.48602 1.49366 1.50205 1.51030 1.51691 1.52018 1.53023 1.54009 1.54196 1.54293 1.54763 1.56211 1.57139 1.58423 1.59283 1.59684 1.60253 1.61607 1.61774 1.62333 1.63458 1.64515 1.64743 1.65018 1.65990 1.67068 1.67747 1.68463 1.69005 1.70073 1.70740 1.71239 1.72180 1.72484 1.73445 1.73616 1.74870 1.75376 1.75916 1.77394 1.77759 1.79540 1.80117 1.81136 1.82433 1.83340 1.84385 1.84930 1.85196 1.86940 1.87874 1.88410 1.90196 1.91153 1.92359 1.92458 1.93692 1.95109 1.95405 1.96168 1.97155 1.98057 1.99948 2.03485 2.03808 2.06503 2.06807 2.08113 2.10048 2.11047 2.11777 2.13376 2.14995 2.16576 2.17751 2.18102 2.19651 2.20106 2.20603 2.22539 2.23867 2.24685 2.25967 2.27267 2.29182 2.32113 2.35922 2.36613 2.38097 2.39511 2.40899 2.42768 2.44032 2.44561 2.45820 2.47160 2.48438 2.49551 2.51644 2.51730 2.53405 2.54238 2.55073 2.56549 2.57100 2.58730 2.59912 2.60160 2.61104 2.62660 2.63392 2.65228 2.65814 2.66620 2.68122 2.68655 2.70309 2.70940 2.71928 2.72997 2.73625 2.75182 2.75285 2.77176 2.77407 2.78838 2.79285 2.80833 2.81707 2.82004 2.84886 2.85213 2.86732 2.87211 2.89592 2.90138 2.91337 2.91679 2.92434 2.94276 2.94956 2.96137 2.97763 2.98508 3.00898 3.03016 3.03132 3.04805 3.05012 3.07841 3.09837 3.10835 3.11418 3.16137 3.16645 3.17618 3.20535 3.22360 3.23367 3.25474 3.26098 3.29274 3.31352 3.33790 3.38452 3.41275 3.42454 3.44491 3.45199 3.48414 3.52164 3.55945 3.59492 3.60695 3.62741 3.63956 3.67912 3.69676 3.77340 3.79996 3.80807 3.82005 3.82793 3.83677 3.86107 3.87247 3.88261 3.90614 3.93364 3.99770 4.03949 4.05010 4.06497 4.08945 4.11771 4.12203 4.13585 4.17473 4.23437 4.24699 4.33012 4.37258 4.47974 4.84488 4.86389 5.02114 5.05012 5.10850 5.13598 5.19050 5.22824 5.27410 5.32512 5.45423 5.46109 5.71172 5.73437 5.84731 5.94082 23.64255 23.83293 23.86126 23.90653 23.91734 23.93342 23.94539 23.95837 23.97793 24.02541 24.03227 24.09753 24.12554 24.21109 35.53806 35.61221 49.91647 49.94333 50.05015 50.08998 1-A. 2.9730 -4.0498 -1.3517 5.2025 -125.7890 -109.9633 -116.2089 8.2426 2.3553 2.8010 -8.4686 7.3571 1.1115 8.2426 2.3553 2.8010 13.8666 21.4484 5.9760 -27.2191 -50.6694 -13.2679 20.4345 -2.5279 -5.4414 -2.6839 -3021.6799 -1791.0081 -1314.0645 28.4495 77.0231 68.2153 16.4664 -7.9211 6.7262 -784.5029 -722.5567 -524.3955 11.2830 -11.3375 31.1233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6206,-2.4545,-.1414;2.3083,-.6316,-1.4431;2.0252,.9367,1.3109;.1716,2.7267,-.8757;.8129,-1.2083,.2509;.1939,.0337,.3032;.9425,-2.029,1.457;-1.2235,.064,.0474;1.8859,-3.1082,.9188;-2.1029,.2247,1.1326;-1.6886,-.0949,-1.2687;1.9572,-1.3402,-.5432;.9413,1.1001,.784;-3.4765,.2499,.8706;-3.068,-.0727,-1.4821;-1.6126,.3902,2.5522;-.7383,-.2916,-2.4171;-3.9564,.1031,-.4253;.36,2.4937,.5036;1.3953,2.8045,-1.6117;-.0231,-2.4307,1.7661;1.3924,-1.4483,2.2674;2.6026,-3.4702,1.6536;1.3379,-3.9493,.4865;-4.1705,.377,1.6945;-3.446,-.1844,-2.4924;-.7294,-.2141,2.7604;-1.3426,1.4296,2.7682;-2.3931,.1075,3.2607;.1101,.3867,-2.3505;-.3267,-1.3052,-2.4139;-1.2476,-.1363,-3.3695;-5.0242,.1232,-.6128;1.0627,3.2086,.9481;-.6178,2.6145,.9712;1.1186,3.0383,-2.6396;1.943,1.8564,-1.5901;2.0365,3.6038,-1.218; 0.000000 2.261675 0.000000 3.736931 3.181918 0.000000 5.777776 4.020685 3.379578 0.000000 2.230436 2.332148 2.682256 4.143130 0.000000 3.503948 2.821844 2.276963 2.939890 1.388674 0.000000 2.356256 3.497009 3.160557 5.352898 1.464563 2.479220 0.000000 4.599507 3.896036 3.593299 3.144623 2.409755 1.440598 3.325546 0.000000 1.446097 3.448350 4.066323 6.340858 2.281908 3.621256 1.531115 4.526652 0.000000 5.577919 5.179446 4.192859 3.932802 3.366425 2.449482 3.802567 1.406003 5.202414 0.000000 5.040617 4.036552 4.637982 3.402385 3.131535 2.455856 4.253636 1.404928 5.161653 2.457650 0.000000 1.357708 1.197983 2.937139 4.454077 1.399159 2.390201 2.346303 3.526656 2.295391 4.662837 3.920330 0.000000 4.038814 3.134894 1.216181 2.448100 2.372668 1.388193 3.200696 2.510456 4.315173 3.186739 3.543741 2.957797 0.000000 6.746309 6.292430 5.561821 4.742694 4.572648 3.720312 5.006504 2.405909 6.327293 1.398525 2.809353 5.835462 4.499709 0.000000 6.311147 5.405436 5.895777 4.324276 4.399343 3.720017 5.343207 2.400065 6.286487 2.802875 1.395990 5.266948 4.752385 2.409619 0.000000 5.767852 5.690358 3.882338 4.515889 3.705938 2.906665 3.685224 2.555733 5.210248 1.511033 3.852353 5.031845 3.186342 2.514251 4.313687 0.000000 4.597748 3.216566 4.800383 3.509120 3.219465 2.893880 4.566452 2.536815 5.093940 3.837776 1.503437 3.446267 3.873610 4.312745 2.519810 5.091434 0.000000 7.062528 6.389265 6.284009 4.911875 4.992335 4.214356 5.664717 2.773806 6.800904 2.424279 2.427676 6.088360 5.142387 1.389751 1.391738 3.800209 3.805112 0.000000 5.478258 4.165691 2.418406 1.411544 3.738150 2.473727 4.658662 2.935778 5.820851 3.407311 3.746792 4.283144 1.535763 4.459575 4.720197 3.537245 4.182620 5.020841 0.000000 5.596477 3.559287 3.525226 1.430105 4.462225 3.575960 5.743256 4.137753 6.450171 5.140432 4.246680 4.316884 2.974980 6.035106 5.311872 5.675750 3.845335 6.111109 2.375532 0.000000 3.260104 4.355605 3.967619 5.797932 2.118626 2.874054 1.090561 3.258514 2.195745 3.431910 4.176083 3.231695 3.789593 4.462391 5.038028 3.331954 4.752445 5.166540 5.098009 6.389697 0.000000 2.885006 3.908157 2.646398 5.366617 2.111735 2.736922 1.093774 3.749414 2.194903 4.037860 4.881434 2.868836 2.982991 5.342379 5.987154 3.534312 5.274660 6.186083 4.440251 5.756169 1.794484 0.000000 2.062498 4.211157 4.457744 7.121016 3.207215 4.461170 2.207070 5.450545 1.088335 6.005427 6.192442 3.127209 4.939973 7.169833 7.316439 5.785972 6.151022 7.753084 6.474480 7.175722 2.826185 2.434975 0.000000 2.067332 3.958842 5.002522 6.912697 2.800707 4.148043 2.187605 4.781180 1.092966 5.447833 5.205454 2.872541 5.073680 6.399910 6.189909 5.639488 5.110779 6.729271 6.516771 7.072429 2.407451 3.070753 1.786356 0.000000 7.583369 7.268928 6.232716 5.566062 5.425066 4.593686 5.655858 3.390567 7.030571 2.147979 3.894027 6.745765 5.242380 1.084692 3.392413 2.697925 5.397394 2.148145 5.140400 6.913890 5.008905 5.882704 7.789534 7.107649 0.000000 6.890915 5.866323 6.756966 4.916870 5.168450 4.594801 6.185489 3.384123 6.972441 3.887387 2.143380 5.859212 5.624394 3.391136 1.084523 5.398143 2.710875 2.148502 5.534811 5.757399 5.907348 6.903898 8.035611 6.777474 4.286074 0.000000 4.966143 5.203031 3.318542 4.762524 3.108766 2.636634 2.790728 2.771597 4.313625 2.174648 4.143458 4.404530 2.902478 3.366468 4.846422 1.090227 5.178051 4.545688 3.689391 5.722005 2.529989 2.503676 4.788408 4.836948 3.650613 5.913826 0.000000 6.265769 5.942496 3.702499 4.153750 4.235754 3.222744 4.347817 3.046627 5.868218 2.169178 4.329065 5.433817 3.043345 3.089662 4.826897 1.095404 5.496801 4.334772 3.026442 5.345105 4.200879 4.001717 6.388640 6.428387 3.202787 5.890995 1.754395 0.000000 6.578385 6.691411 4.899970 5.526988 4.589980 3.929980 4.352497 3.419775 5.842515 2.150991 4.588332 5.957388 4.270493 2.627985 4.793924 1.091334 5.927400 4.003832 4.568835 6.735388 3.780598 4.211542 6.351270 6.170392 2.384292 5.855946 1.766792 1.758961 0.000000 4.388119 2.587002 4.168495 2.766667 3.131420 2.678386 4.585432 2.762722 5.104598 4.129844 2.153468 3.108109 3.320410 4.822680 3.326481 5.196560 1.088278 4.508131 3.556371 2.836045 4.990166 5.131926 6.092696 5.325144 5.889468 3.604491 5.214134 5.422124 6.150545 0.000000 3.895080 2.887810 4.942833 4.344005 2.899884 3.073415 4.137484 2.955797 4.387888 4.251209 2.151945 2.952429 4.197575 4.809111 3.146736 5.402756 1.093975 4.371786 4.838844 4.527457 4.339455 4.988991 5.460044 4.263145 5.872265 3.315503 5.303380 5.946872 6.202105 1.748503 0.000000 5.545980 4.074432 5.811117 4.053382 4.301473 3.949115 5.628022 3.422881 6.086150 4.596804 2.146966 4.439386 4.855078 4.805839 2.623031 5.956266 1.091171 4.007897 4.949965 4.326995 5.756542 6.361265 7.153330 6.007710 5.869512 2.367428 6.152279 6.335049 6.732825 1.776293 1.768500 0.000000 8.081480 7.417916 7.352284 5.817517 6.049031 5.298668 6.672214 3.858110 7.780621 3.404445 3.406513 7.133510 6.204245 2.147550 2.149630 4.661270 4.668662 1.084313 5.987875 7.028299 6.098551 7.206818 8.730211 7.633500 2.473189 2.473549 5.471535 5.166407 4.682595 5.426812 5.229832 4.682933 0.000000 5.973707 4.692158 2.493852 2.086328 4.478576 3.354228 5.263655 3.990797 6.370315 4.354199 4.837048 4.869840 2.118336 5.418895 5.808229 4.203981 5.178747 6.059862 1.096601 2.612787 5.800810 4.851358 6.890176 7.178023 5.996796 6.608982 4.267386 3.501864 5.187192 4.444257 5.797188 5.930237 7.000453 0.000000 6.117253 4.992856 3.148927 2.011743 4.144865 2.786755 4.922724 2.779478 6.246713 2.818305 3.674904 4.956206 2.181599 3.711285 4.386721 2.904547 4.465491 4.404961 1.090583 3.280313 5.141924 4.714599 6.918074 6.866100 4.260408 5.275399 3.348795 2.271198 3.831183 4.065349 5.187265 5.177429 5.303935 1.782604 0.000000 6.218352 4.039151 4.565649 2.026095 5.146096 4.306093 6.518489 4.642367 7.143577 5.702941 4.424483 4.926321 3.938140 6.419629 5.342787 6.436307 3.819103 6.266864 3.279007 1.089845 7.114958 6.654514 7.936834 7.658095 7.337651 5.589545 6.569065 6.155450 7.465525 2.851538 4.583128 4.026083 7.095014 3.592189 4.029004 0.000000 4.598031 2.518922 3.044428 2.099005 3.749551 3.156903 5.038081 3.990080 5.562863 5.142471 4.135119 3.363627 2.685464 6.164996 5.370591 5.652470 3.533732 6.263691 2.701068 1.095152 5.788639 5.109216 6.271255 6.195500 7.095932 5.832745 5.509559 5.474694 6.737209 2.469365 3.978132 4.161383 7.245768 3.007636 3.700421 1.782693 0.000000 6.180926 4.250063 3.675450 2.089145 5.178021 4.295938 6.330987 4.975879 7.045593 5.837712 5.249725 4.990434 3.387630 6.782694 6.296266 6.152845 4.930716 6.985611 2.647116 1.097806 7.040016 6.171414 7.655553 7.774493 7.577755 6.784814 6.168800 5.659992 7.204432 3.917092 5.577916 5.422469 7.895251 2.407592 3.580100 1.784249 1.789062 0.000000 C14H18N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4068,-1.0236,.7547;-2.3509,.9021,1.2949;-1.5995,1.0256,-1.7946;.8999,2.6949,-.2492;-1.2752,-.8105,.1336;-.2235,-.0211,-.3128;-1.7678,-1.9261,-.6774;1.103,-.4262,.0763;-3.0329,-2.2656,.1154;1.9268,-1.0491,-.8777;1.5266,-.2148,1.3991;-2.3441,-.1789,.7786;-.5158,.9642,-1.246;3.2114,-1.4396,-.4861;2.8132,-.6292,1.7479;1.4781,-1.2862,-2.301;.6264,.4293,2.4165;3.6524,-1.2315,.8153;.575,2.026,-1.449;-.1628,3.5092,.2536;-1.05,-2.747,-.6958;-1.9905,-1.5898,-1.6941;-3.8655,-2.5904,-.5057;-2.8381,-3.0062,.8952;3.863,-1.918,-1.2093;3.1617,-.4662,2.7619;.4208,-1.5442,-2.3663;1.626,-.3982,-2.925;2.0544,-2.0954,-2.7527;.108,1.2902,1.9989;-.1478,-.268,2.7497;1.1973,.7443,3.2915;4.6505,-1.5411,1.1046;.1882,2.714,-2.2103;1.5009,1.5764,-1.8096;.2281,4.0069,1.1408;-1.0375,2.9105,.5292;-.4579,4.2649,-.4859; 0.4603141 0.3184625 0.2769938 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= 567 567 567 567 567 MxSgAt= 38 MxSgA2= 38. 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= 548 RedAO= T EigKep= 2.59D-06 NBF= 548 NBsUse= 545 1.00D-06 EigRej= 9.79D-07 NBFU= 545 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= 567 567 567 567 567 MxSgAt= 38 MxSgA2= 38. 1 1.16967680e+00 -1.59330239e+00 -5.31784083e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 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 0.013726606 -0.008979591 -0.003376656 0.003051871 0.009589520 -0.009989324 0.013778480 -0.001203405 0.007277029 -0.009310527 0.002115228 -0.005127921 -0.002060112 -0.005550953 -0.002086004 -0.001942756 0.007278713 -0.000138765 -0.003531174 -0.004200362 0.009176270 -0.004556780 -0.000157978 -0.000985534 -0.004054173 -0.009067687 0.009358069 -0.000045916 0.000500992 0.003383530 0.001060553 -0.000651714 -0.002919731 -0.001554154 0.002366162 -0.002323883 -0.006450041 0.003687831 -0.001186282 -0.003619401 0.000749461 0.003644333 -0.002374219 -0.000588661 -0.004636767 0.001204314 -0.000508636 0.004174514 0.002122025 0.000494048 -0.003928422 -0.005075459 0.000123248 -0.001081188 -0.000466401 0.002962403 0.011710316 0.009324338 0.001529878 -0.009578996 -0.001152237 0.000144575 -0.000478736 0.001164469 0.002002041 -0.000502136 0.001310773 0.000211192 0.000013553 -0.000190880 -0.000128863 -0.001884887 -0.000682108 0.000121275 0.001026981 -0.000342033 -0.000124043 -0.001209197 0.001895924 -0.000492860 -0.001032639 0.000674145 0.002271253 0.000077831 -0.001811800 -0.000681102 0.001027366 0.001974983 0.000389041 0.001625538 0.001500916 -0.001647383 0.001001935 -0.001062083 0.000227403 -0.001417327 -0.001610072 0.000006997 -0.000286378 0.000998930 -0.000592250 -0.000807191 -0.000197020 -0.001210060 -0.000718598 -0.001425293 0.000148144 -0.000816888 -0.000231041 -0.002577889 0.001453539 -0.000042647 0.001444034 0.001562646 0.013778480 0.004051195 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -955.016100819107 -955.016101347211 -0.000000528104 -955.016101348884 -0.000000001673 -955.016101353317 -0.000000004434 -955.016101353617 -0.000000000299 -955.016101353673 -0.000000000056 -955.016101353690 -0.000000000017 -955.016101353655 0.000000000035 -955.016101354 8 9.511995609772e+02 -5.665846768811e+03 2.041354469784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246067554 LenY= 4245744362 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) PT132753.500S 2022-07-19T14:29:20.000 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 O O O O 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 -0.062077 -0.328153 -0.171996 -0.048682 -0.041151 0.280952 -0.063571 -0.087728 -0.399841 0.268580 0.162224 0.377606 0.204357 -0.452783 -0.380441 -0.504468 -0.556789 -0.163567 -0.610202 -0.277590 0.183433 0.191905 0.177327 0.165795 0.118386 0.118031 0.149102 0.170390 0.155121 0.173863 0.177480 0.139482 0.124568 0.177198 0.172923 0.150005 0.179909 0.130405 -0.00000 -19.17745 -19.13626 -19.11390 -19.10891 -14.39205 -14.39025 -10.32912 -10.29002 -10.25523 -10.23465 -10.23459 -10.22452 -10.20723 -10.20252 -10.19663 -10.18647 -10.18616 -10.18351 -10.18072 -10.16239 -1.13415 -1.07785 -1.04365 -1.04026 -1.01766 -0.90095 -0.85966 -0.80070 -0.78369 -0.76806 -0.74778 -0.71259 -0.69293 -0.68119 -0.66850 -0.64138 -0.62817 -0.59453 -0.56553 -0.55072 -0.53697 -0.52109 -0.50867 -0.49763 -0.49073 -0.48754 -0.48328 -0.46100 -0.45330 -0.44519 -0.44144 -0.44077 -0.43786 -0.42595 -0.42140 -0.41873 -0.41575 -0.41203 -0.40617 -0.38715 -0.38470 -0.37854 -0.36281 -0.36071 -0.36019 -0.33963 -0.31201 -0.30823 -0.29603 -0.29193 -0.28644 -0.25732 -0.25581 -0.25313 -0.03776 -0.02426 -0.01414 -0.00822 0.00303 0.00638 0.01369 0.01808 0.02384 0.02543 0.02863 0.03349 0.03577 0.04573 0.05016 0.05146 0.05638 0.06247 0.06606 0.06828 0.07307 0.07686 0.08250 0.08816 0.09076 0.09496 0.09868 0.09976 0.10252 0.10605 0.11659 0.12088 0.12471 0.12557 0.13101 0.13559 0.13720 0.14002 0.14264 0.14634 0.14818 0.15157 0.15314 0.15751 0.15951 0.16649 0.16877 0.17279 0.17663 0.17986 0.18216 0.18613 0.18846 0.19139 0.19348 0.19590 0.20128 0.20330 0.20598 0.20967 0.21320 0.21694 0.22058 0.22378 0.22620 0.23115 0.23295 0.23906 0.23929 0.24122 0.24342 0.24892 0.24953 0.25322 0.25725 0.26002 0.26481 0.26826 0.27489 0.28118 0.28482 0.28726 0.29040 0.29438 0.29869 0.30632 0.31032 0.31207 0.31644 0.32191 0.32803 0.32825 0.32991 0.33606 0.34460 0.35047 0.35253 0.35587 0.35791 0.36299 0.36582 0.37104 0.37722 0.38390 0.38469 0.39095 0.39514 0.40281 0.40750 0.41181 0.42363 0.43023 0.43296 0.44314 0.45169 0.45774 0.46473 0.47463 0.48462 0.48997 0.49343 0.50462 0.50820 0.51741 0.52726 0.53172 0.53957 0.54251 0.55142 0.56066 0.56527 0.57059 0.57138 0.57970 0.59350 0.59570 0.60406 0.60441 0.61298 0.61988 0.62489 0.63179 0.64288 0.64781 0.65718 0.66065 0.66755 0.67574 0.67822 0.68271 0.69303 0.69406 0.69660 0.69985 0.70963 0.71531 0.72058 0.72287 0.72616 0.73122 0.73244 0.74210 0.74608 0.74682 0.75113 0.76139 0.76926 0.77668 0.78800 0.79517 0.80390 0.81217 0.81865 0.83095 0.83306 0.84578 0.85437 0.87683 0.89422 0.90040 0.91457 0.91931 0.94192 0.94800 0.95058 0.96348 0.98066 0.99208 1.00023 1.01352 1.02550 1.03139 1.03520 1.05164 1.05341 1.06297 1.07202 1.07990 1.09241 1.10730 1.11828 1.12870 1.13075 1.15580 1.16680 1.16816 1.18214 1.19370 1.20107 1.21666 1.22791 1.24289 1.24369 1.25900 1.26440 1.28311 1.29184 1.30193 1.31998 1.32551 1.33767 1.34027 1.35646 1.36401 1.37983 1.38459 1.40190 1.41233 1.41562 1.43277 1.44384 1.46524 1.48349 1.49504 1.49966 1.50575 1.50906 1.51411 1.52653 1.53217 1.53352 1.53936 1.54889 1.56234 1.56563 1.58016 1.58309 1.58948 1.59866 1.60151 1.61234 1.61900 1.62686 1.63894 1.64006 1.64660 1.65703 1.67004 1.67546 1.68088 1.68679 1.69855 1.70275 1.70406 1.71472 1.71805 1.72712 1.73474 1.74220 1.74992 1.75755 1.76943 1.77365 1.78927 1.79778 1.80487 1.82214 1.82442 1.83681 1.84387 1.84863 1.86296 1.87365 1.88095 1.89429 1.90231 1.91129 1.91536 1.92583 1.94327 1.94541 1.95442 1.97090 1.98013 1.98974 2.01585 2.02979 2.05314 2.06285 2.07084 2.08599 2.10463 2.11452 2.12555 2.13903 2.15024 2.16685 2.17540 2.18608 2.19334 2.20338 2.21522 2.23497 2.23593 2.25249 2.26843 2.28665 2.31205 2.34950 2.36199 2.37894 2.39015 2.40199 2.42008 2.43713 2.44343 2.45403 2.46648 2.48105 2.49262 2.51438 2.52090 2.52676 2.54027 2.55241 2.55965 2.56151 2.57899 2.59233 2.59983 2.60623 2.61325 2.62805 2.64278 2.65551 2.66852 2.67738 2.68171 2.69841 2.70309 2.71351 2.72203 2.73113 2.73539 2.74949 2.76051 2.76412 2.78095 2.78430 2.79329 2.80422 2.80967 2.83322 2.84567 2.85785 2.86816 2.87665 2.88963 2.89993 2.90823 2.91157 2.92978 2.94087 2.95304 2.96569 2.97736 2.99205 3.01583 3.02444 3.02681 3.03922 3.06091 3.08342 3.09449 3.10997 3.14689 3.15263 3.16973 3.18422 3.20561 3.21051 3.22981 3.24002 3.27165 3.29415 3.31397 3.37063 3.39435 3.40773 3.42170 3.43242 3.46151 3.49438 3.53690 3.57052 3.58580 3.60660 3.62892 3.67604 3.68123 3.76016 3.79137 3.79870 3.81338 3.82744 3.83523 3.85635 3.87063 3.88058 3.89482 3.91893 3.98368 4.02569 4.03927 4.06030 4.07694 4.10463 4.11046 4.12945 4.16575 4.21688 4.23370 4.31877 4.36077 4.44734 4.80849 4.84891 4.99815 5.04426 5.10689 5.13335 5.18621 5.21560 5.26266 5.30178 5.41482 5.42955 5.67117 5.69146 5.83298 5.91990 23.63230 23.81826 23.84512 23.88075 23.89758 23.91487 23.92903 23.94618 23.96312 24.00807 24.01564 24.07361 24.10131 24.18136 35.51032 35.59450 49.91060 49.94122 50.03848 50.07403 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 O O O O 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 -0.085504 -0.314965 -0.167985 -0.085849 0.002335 0.275248 -0.095493 -0.075535 -0.355083 0.261163 0.204310 0.345319 0.181993 -0.473376 -0.389891 -0.509609 -0.576742 -0.165972 -0.587541 -0.276755 0.182271 0.196962 0.180745 0.168243 0.119387 0.120309 0.149702 0.170728 0.153885 0.180860 0.177494 0.138585 0.126232 0.177566 0.174144 0.150272 0.191368 0.131177 -0.00000 1.10931695e+00 -1.60477156e+00 -5.53629503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8196 -4.0789 -1.4072 5.1544 -124.6389 -109.8472 -116.8524 7.1979 2.0259 2.6609 -7.5260 7.2656 0.2604 7.1979 2.0259 2.6609 17.4493 14.8952 5.8414 -37.0753 -48.1578 -11.2305 20.3959 -0.3728 -7.3237 -1.1631 -3073.6964 -1803.6214 -1312.0704 31.2675 77.6659 56.0215 11.9698 -9.0489 5.3998 -798.2519 -737.5701 -523.9669 16.8551 -14.4170 30.2112 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -955.0161014 6.005E-9 3.856E-6 -7.5099495,4.7780117,2.7319378,0.3508545,1.5383548,-4.3872121 C01 [X(C14H18N2O4)] -1.5570183 -0.7035326 1.0922991 0.000004570 -0.000007475 -0.000003795 0.000001744 -0.000002840 0.000000777 0.000004363 0.000003377 0.000003364 -0.000002137 -0.000010557 -0.000006298 0.000009627 0.000004117 -0.000005876 0.000001223 -0.000005114 0.000001181 -0.000000473 0.000002717 -0.000002712 0.000005217 0.000002777 -0.000001519 0.000000807 -0.000007063 0.000004346 -0.000002990 0.000000831 -0.000000177 0.000003535 -0.000000356 0.000003101 -0.000012451 0.000015650 0.000007617 -0.000009320 -0.000005673 -0.000005116 0.000001783 0.000000316 0.000001662 -0.000004717 -0.000001390 -0.000000196 0.000000082 0.000000610 0.000001515 0.000000776 0.000002657 -0.000000934 -0.000000609 -0.000001706 -0.000005003 -0.000002631 0.000003329 0.000013825 0.000006908 0.000007263 -0.000002908 -0.000000426 -0.000001531 -0.000000476 -0.000000619 -0.000000371 -0.000001338 0.000000066 0.000000802 0.000000857 0.000001297 0.000000757 -0.000000024 -0.000001789 -0.000000661 -0.000001133 -0.000000031 -0.000000712 -0.000001294 -0.000000555 -0.000000404 -0.000000320 -0.000000345 -0.000001651 0.000000986 -0.000000577 -0.000001361 -0.000000903 0.000000308 0.000001088 0.000000099 0.000000044 -0.000001451 -0.000002188 0.000001529 0.000000552 -0.000000444 -0.000000443 0.000000104 -0.000001021 -0.000001166 -0.000000844 -0.000000150 0.000000542 0.000003159 0.000001153 0.000000099 0.000003587 0.000000826 -0.000002725 -0.000001441 0.000001181 -0.000000517 -0.000001092 0.000001335 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6206,-2.4545,-.1414;2.3083,-.6316,-1.4431;2.0252,.9367,1.3109;.1716,2.7267,-.8757;.8129,-1.2083,.2509;.1939,.0337,.3032;.9425,-2.029,1.457;-1.2235,.064,.0474;1.8859,-3.1082,.9188;-2.1029,.2247,1.1326;-1.6886,-.0949,-1.2687;1.9572,-1.3402,-.5432;.9413,1.1001,.784;-3.4765,.2499,.8706;-3.068,-.0727,-1.4821;-1.6126,.3902,2.5522;-.7383,-.2916,-2.4171;-3.9564,.1031,-.4253;.36,2.4937,.5036;1.3953,2.8045,-1.6117;-.0231,-2.4307,1.7661;1.3924,-1.4483,2.2674;2.6026,-3.4702,1.6536;1.3379,-3.9493,.4865;-4.1705,.377,1.6945;-3.446,-.1844,-2.4924;-.7294,-.2141,2.7604;-1.3426,1.4296,2.7682;-2.3931,.1075,3.2607;.1101,.3867,-2.3505;-.3267,-1.3052,-2.4139;-1.2476,-.1363,-3.3695;-5.0242,.1232,-.6128;1.0627,3.2086,.9481;-.6178,2.6145,.9712;1.1186,3.0383,-2.6396;1.943,1.8564,-1.5901;2.0365,3.6038,-1.218; Gaussian 16 GINC-CIBELES2-329 APULGAR Optimization oxadixyl CONF3 gas EM64L-G16RevC.01 108 C1[X(C14H18N2O4)] 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 0 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6206,-2.4545,-.1414;2.3083,-.6316,-1.4431;2.0252,.9367,1.3109;.1716,2.7267,-.8757;.8129,-1.2083,.2509;.1939,.0337,.3032;.9425,-2.029,1.457;-1.2235,.064,.0474;1.8859,-3.1082,.9188;-2.1029,.2247,1.1326;-1.6886,-.0949,-1.2687;1.9572,-1.3402,-.5432;.9413,1.1001,.784;-3.4765,.2499,.8706;-3.068,-.0727,-1.4821;-1.6126,.3902,2.5522;-.7383,-.2916,-2.4171;-3.9564,.1031,-.4253;.36,2.4937,.5036;1.3953,2.8045,-1.6117;-.0231,-2.4307,1.7661;1.3924,-1.4483,2.2674;2.6026,-3.4702,1.6536;1.3379,-3.9493,.4865;-4.1705,.377,1.6945;-3.446,-.1844,-2.4924;-.7294,-.2141,2.7604;-1.3426,1.4296,2.7682;-2.3931,.1075,3.2607;.1101,.3867,-2.3505;-.3267,-1.3052,-2.4139;-1.2476,-.1363,-3.3695;-5.0242,.1232,-.6128;1.0627,3.2086,.9481;-.6178,2.6145,.9712;1.1186,3.0383,-2.6396;1.943,1.8564,-1.5901;2.0365,3.6038,-1.218; Optimization oxadixyl CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/oxadixyl/gas/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 20 9 12 12 13 19 20 6 7 12 8 13 9 21 22 10 11 23 24 14 16 15 17 19 18 25 18 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4461 1.3577 1.198 1.2162 1.4115 1.4301 1.3887 1.4646 1.3992 1.4406 1.3882 1.5311 1.0906 1.0938 1.406 1.4049 1.0883 1.093 1.3985 1.511 1.396 1.5034 1.5358 1.3898 1.0847 1.3917 1.0845 1.0902 1.0954 1.0913 1.0883 1.094 1.0912 1.0843 1.0966 1.0906 1.0898 1.0952 1.0978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 19 6 6 7 5 5 8 5 5 5 9 9 21 6 6 10 1 1 1 7 7 23 8 8 14 8 8 15 1 1 2 3 3 6 10 10 18 11 11 18 10 10 10 27 27 28 11 11 11 30 30 31 14 14 15 4 4 4 13 13 34 4 4 4 36 36 37 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 20 7 12 12 8 13 13 9 21 22 21 22 22 10 11 11 7 23 24 23 24 24 14 16 16 15 17 17 2 5 5 6 19 19 18 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 13 34 35 34 35 35 36 37 38 37 38 38 109.8637 113.4322 120.6425 118.0444 110.0125 116.7872 117.396 125.1029 99.2104 111.1834 110.4263 112.6797 112.411 110.4752 118.7391 119.3183 121.929 104.6027 108.1062 108.2149 113.7524 111.87 109.9576 118.1554 122.3195 119.5182 117.9369 121.405 120.6571 124.3741 107.9965 127.6149 121.7814 122.5714 115.4707 120.7903 119.227 119.9804 121.1137 119.024 119.8591 112.433 111.6665 110.454 106.7762 108.1674 107.1001 111.3767 110.9055 110.6763 106.4966 109.1784 108.0606 120.0642 119.954 119.9816 112.2572 111.9614 106.3226 105.9617 111.2015 109.1789 106.2465 111.7606 110.783 109.3484 109.2931 109.3373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 9 9 20 20 20 19 19 19 7 7 12 12 6 6 6 12 12 12 6 6 7 7 5 5 13 13 5 5 8 8 5 5 5 21 21 21 22 22 22 6 6 11 11 6 6 10 10 8 8 16 16 8 8 8 14 14 14 8 8 17 17 8 8 8 15 15 15 3 3 3 6 6 6 10 10 25 25 11 11 26 26 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 12 12 19 19 19 20 20 20 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 7 23 24 2 5 13 34 35 36 37 38 8 13 8 13 9 21 22 9 21 22 1 2 1 2 10 11 10 11 3 19 3 19 1 23 24 1 23 24 1 23 24 14 16 14 16 15 17 15 17 18 25 18 25 27 28 29 27 28 29 18 26 18 26 30 31 32 30 31 32 4 34 35 4 34 35 15 33 15 33 14 33 14 33 -18.8694 -140.4098 100.5353 -176.9598 1.7433 -67.0409 51.9986 171.1545 -177.0126 63.7852 -58.4127 -91.1483 79.6726 128.8325 -60.3466 -170.1181 71.0813 -51.9194 -27.2412 -146.0418 90.9575 161.3842 -19.967 17.4232 -163.9281 104.3023 -74.3868 -65.7287 115.5822 -9.9267 165.3623 160.0494 -24.6616 26.8219 144.566 -90.0913 144.5007 -97.7552 27.5875 -89.8779 27.8661 153.2089 -179.8807 1.0756 -1.2275 179.7288 179.4397 -0.1957 0.7941 -178.8414 0.788 -179.7558 179.8593 -0.6846 -36.6467 83.3543 -157.5771 144.3223 -95.6767 23.3918 0.0898 179.4329 179.7282 -0.9287 -43.5767 74.8438 -165.2308 136.7977 -104.7818 15.1435 117.5402 -4.9632 -123.4821 -57.7076 179.7889 61.2701 0.0562 179.9075 -179.3959 0.4554 -0.5098 179.639 -179.8474 0.3013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00118 0.00225 0.00328 0.00621 0.00830 0.01079 0.01242 0.01325 0.01564 0.01694 0.01853 0.01898 0.02089 0.02202 0.02379 0.02413 0.02595 0.02787 0.03550 0.04074 0.04455 0.04492 0.04771 0.05500 0.05522 0.05648 0.05826 0.05840 0.05902 0.06562 0.06968 0.07384 0.07795 0.08581 0.08904 0.08907 0.09654 0.10349 0.11046 0.11327 0.12022 0.12153 0.12383 0.12453 0.13086 0.13747 0.14446 0.14646 0.15159 0.15405 0.18016 0.18401 0.18586 0.19296 0.19339 0.19399 0.19503 0.19994 0.20197 0.21263 0.22069 0.22776 0.23257 0.24175 0.24576 0.25593 0.26126 0.26666 0.27092 0.27609 0.30666 0.31250 0.31816 0.32343 0.32629 0.32810 0.32983 0.33135 0.33216 0.33430 0.33546 0.33721 0.33933 0.34171 0.34365 0.34404 0.34859 0.35060 0.35230 0.35478 0.35546 0.35646 0.36067 0.36539 0.37076 0.37861 0.39987 0.41694 0.42569 0.44462 0.45635 0.46452 0.48394 0.51117 0.59380 0.81866 0.88654 Angle between quadratic step and forces= 72.62 degrees. 1 2 0.00018532 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.73273 2.56570 2.26386 2.29825 2.66743 2.70251 2.62421 2.76762 2.64403 2.72234 2.62330 2.89339 2.06086 2.06693 2.65696 2.65493 2.05665 2.06541 2.64283 2.85544 2.63804 2.84108 2.90217 2.62625 2.04977 2.63000 2.04945 2.06023 2.07001 2.06232 2.05655 2.06731 2.06201 2.04906 2.07228 2.06090 2.05951 2.06954 2.07455 1.91748 1.97977 2.10561 2.06026 1.92008 2.03832 2.04895 2.18346 1.73155 1.94052 1.92730 1.96663 1.96194 1.92816 2.07239 2.08250 2.12806 1.82566 1.88681 1.88871 1.98535 1.95250 1.91912 2.06220 2.13488 2.08599 2.05839 2.11892 2.10586 2.17074 1.88489 2.22730 2.12549 2.13927 2.01534 2.10819 2.08090 2.09405 2.11383 2.07736 2.09194 1.96233 1.94895 1.92779 1.86360 1.88788 1.86925 1.94389 1.93567 1.93167 1.85872 1.90552 1.88601 2.09552 2.09359 2.09407 1.95926 1.95410 1.85568 1.84938 1.94083 1.90553 1.85435 1.95059 1.93353 1.90849 1.90752 1.90830 -0.32933 -2.45061 1.75467 -3.08853 0.03043 -1.17008 0.90755 2.98721 -3.08945 1.11326 -1.01949 -1.59084 1.39055 2.24855 -1.05325 -2.96912 1.24060 -0.90617 -0.47545 -2.54891 1.58751 2.81669 -0.34849 0.30409 -2.86108 1.82042 -1.29829 -1.14718 2.01729 -0.17325 2.88612 2.79339 -0.43043 0.46813 2.52315 -1.57239 2.52201 -1.70615 0.48149 -1.56867 0.48636 2.67400 -3.13951 0.01877 -0.02142 3.13686 3.13181 -0.00342 0.01386 -3.12137 0.01375 -3.13733 3.13914 -0.01195 -0.63961 1.45481 -2.75024 2.51890 -1.66987 0.40826 0.00157 3.13170 3.13685 -0.01621 -0.76056 1.30627 -2.88382 2.38757 -1.82879 0.26430 2.05146 -0.08662 -2.15517 -1.00719 3.13791 1.06936 0.00098 3.13998 -3.13105 0.00795 -0.00890 3.13529 -3.13893 0.00526 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 0.00001 0.00004 -0.00000 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00006 -0.00001 0.00001 -0.00000 0.00006 -0.00000 -0.00000 -0.00004 0.00001 0.00004 -0.00000 0.00000 0.00016 0.00018 0.00017 -0.00007 -0.00010 -0.00012 -0.00017 -0.00017 0.00062 0.00060 0.00062 0.00009 0.00011 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 0.00008 0.00008 0.00009 0.00011 0.00008 0.00000 -0.00003 0.00007 0.00007 0.00005 0.00005 -0.00004 -0.00010 -0.00002 -0.00007 -0.00014 -0.00015 -0.00015 -0.00013 -0.00013 -0.00014 -0.00014 -0.00015 -0.00015 -0.00001 -0.00004 -0.00001 -0.00004 -0.00003 -0.00005 -0.00003 -0.00005 0.00003 0.00002 0.00007 0.00005 -0.00017 -0.00017 -0.00015 -0.00020 -0.00021 -0.00018 0.00005 0.00002 0.00006 0.00004 0.00041 0.00045 0.00042 0.00040 0.00044 0.00041 -0.00008 -0.00004 -0.00007 -0.00003 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00004 -0.00000 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00006 -0.00001 0.00001 -0.00000 0.00006 -0.00000 -0.00000 -0.00004 0.00001 0.00004 -0.00000 0.00000 0.00016 0.00018 0.00017 -0.00007 -0.00010 -0.00012 -0.00017 -0.00017 0.00062 0.00060 0.00062 0.00009 0.00011 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 0.00008 0.00008 0.00009 0.00011 0.00008 0.00000 -0.00003 0.00007 0.00007 0.00005 0.00005 -0.00004 -0.00010 -0.00002 -0.00007 -0.00014 -0.00015 -0.00015 -0.00013 -0.00013 -0.00014 -0.00014 -0.00015 -0.00015 -0.00001 -0.00004 -0.00001 -0.00004 -0.00003 -0.00005 -0.00003 -0.00005 0.00003 0.00002 0.00007 0.00005 -0.00017 -0.00017 -0.00015 -0.00020 -0.00021 -0.00018 0.00005 0.00002 0.00006 0.00004 0.00041 0.00045 0.00042 0.00040 0.00044 0.00041 -0.00008 -0.00004 -0.00007 -0.00003 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00001 2.73274 2.56574 2.26386 2.29826 2.66746 2.70253 2.62419 2.76761 2.64397 2.72233 2.62329 2.89341 2.06087 2.06693 2.65698 2.65492 2.05666 2.06540 2.64282 2.85545 2.63806 2.84109 2.90217 2.62626 2.04977 2.62999 2.04945 2.06023 2.07001 2.06232 2.05654 2.06732 2.06201 2.04906 2.07227 2.06090 2.05951 2.06954 2.07454 1.91750 1.97977 2.10562 2.06030 1.92011 2.03835 2.04896 2.18342 1.73158 1.94052 1.92729 1.96662 1.96194 1.92815 2.07238 2.08251 2.12806 1.82566 1.88681 1.88870 1.98533 1.95251 1.91913 2.06220 2.13487 2.08600 2.05839 2.11893 2.10584 2.17071 1.88490 2.22733 2.12550 2.13925 2.01535 2.10819 2.08091 2.09404 2.11383 2.07736 2.09194 1.96231 1.94898 1.92778 1.86359 1.88787 1.86926 1.94390 1.93567 1.93166 1.85874 1.90552 1.88599 2.09551 2.09359 2.09408 1.95920 1.95408 1.85569 1.84938 1.94089 1.90553 1.85435 1.95055 1.93354 1.90853 1.90752 1.90830 -0.32917 -2.45044 1.75484 -3.08860 0.03033 -1.17020 0.90738 2.98704 -3.08883 1.11386 -1.01887 -1.59075 1.39066 2.24852 -1.05327 -2.96916 1.24056 -0.90620 -0.47537 -2.54883 1.58760 2.81680 -0.34841 0.30410 -2.86111 1.82049 -1.29823 -1.14713 2.01734 -0.17330 2.88602 2.79337 -0.43050 0.46799 2.52301 -1.57254 2.52188 -1.70628 0.48136 -1.56881 0.48621 2.67385 -3.13952 0.01873 -0.02143 3.13682 3.13178 -0.00346 0.01383 -3.12142 0.01379 -3.13731 3.13921 -0.01189 -0.63977 1.45464 -2.75039 2.51870 -1.67008 0.40808 0.00161 3.13172 3.13691 -0.01617 -0.76014 1.30673 -2.88340 2.38797 -1.82835 0.26471 2.05138 -0.08666 -2.15524 -1.00722 3.13793 1.06935 0.00096 3.13997 -3.13106 0.00796 -0.00891 3.13525 -3.13892 0.00525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001069 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.680798e-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 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 20 9 12 12 13 19 20 6 7 12 8 13 9 21 22 10 11 23 24 14 16 15 17 19 18 25 18 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4461 1.3577 1.198 1.2162 1.4115 1.4301 1.3887 1.4646 1.3992 1.4406 1.3882 1.5311 1.0906 1.0938 1.406 1.4049 1.0883 1.093 1.3985 1.511 1.396 1.5034 1.5358 1.3898 1.0847 1.3917 1.0845 1.0902 1.0954 1.0913 1.0883 1.094 1.0912 1.0843 1.0966 1.0906 1.0898 1.0952 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 19 6 6 7 5 5 8 5 5 5 9 9 21 6 6 10 1 1 1 7 7 23 8 8 14 8 8 15 1 1 2 3 3 6 10 10 18 11 11 18 10 10 10 27 27 28 11 11 11 30 30 31 14 14 15 4 4 4 13 13 34 4 4 4 36 36 37 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 20 7 12 12 8 13 13 9 21 22 21 22 22 10 11 11 7 23 24 23 24 24 14 16 16 15 17 17 2 5 5 6 19 19 18 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 13 34 35 34 35 35 36 37 38 37 38 38 109.8637 113.4322 120.6425 118.0444 110.0125 116.7872 117.396 125.1029 99.2104 111.1834 110.4263 112.6797 112.411 110.4752 118.7391 119.3183 121.929 104.6027 108.1062 108.2149 113.7524 111.87 109.9576 118.1554 122.3195 119.5182 117.9369 121.405 120.6571 124.3741 107.9965 127.6149 121.7814 122.5714 115.4707 120.7903 119.227 119.9804 121.1137 119.024 119.8591 112.433 111.6665 110.454 106.7762 108.1674 107.1001 111.3767 110.9055 110.6763 106.4966 109.1784 108.0606 120.0642 119.954 119.9816 112.2572 111.9614 106.3226 105.9617 111.2015 109.1789 106.2465 111.7606 110.783 109.3484 109.2931 109.3373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 20 20 20 19 19 19 7 7 12 12 6 6 6 12 12 12 6 6 7 7 5 5 13 13 5 5 8 8 5 5 5 21 21 21 22 22 22 6 6 11 11 6 6 10 10 8 8 16 16 8 8 8 14 14 14 8 8 17 17 8 8 8 15 15 15 3 3 3 6 6 6 10 10 25 25 11 11 26 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 9 9 9 12 12 19 19 19 20 20 20 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 7 23 24 2 5 13 34 35 36 37 38 8 13 8 13 9 21 22 9 21 22 1 2 1 2 10 11 10 11 3 19 3 19 1 23 24 1 23 24 1 23 24 14 16 14 16 15 17 15 17 18 25 18 25 27 28 29 27 28 29 18 26 18 26 30 31 32 30 31 32 4 34 35 4 34 35 15 33 15 33 14 33 14 -18.8694 -140.4098 100.5353 -176.9598 1.7433 -67.0409 51.9986 171.1545 -177.0126 63.7852 -58.4127 -91.1483 79.6726 128.8325 -60.3466 -170.1181 71.0813 -51.9194 -27.2412 -146.0418 90.9575 161.3842 -19.967 17.4232 -163.9281 104.3023 -74.3868 -65.7287 115.5822 -9.9267 165.3623 160.0494 -24.6616 26.8219 144.566 -90.0913 144.5007 -97.7552 27.5875 -89.8779 27.8661 153.2089 -179.8807 1.0756 -1.2275 179.7288 179.4397 -0.1957 0.7941 -178.8414 0.788 -179.7558 179.8593 -0.6846 -36.6467 83.3543 -157.5771 144.3223 -95.6767 23.3918 0.0898 179.4329 179.7282 -0.9287 -43.5767 74.8438 -165.2308 136.7977 -104.7818 15.1435 117.5402 -4.9632 -123.4821 -57.7076 179.7889 61.2701 0.0562 179.9075 -179.3959 0.4554 -0.5098 179.639 -179.8474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 568 A 548 A 548 864 568 74 74 1718.3243897523 38 38 38 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 -0.0477530567 0.000000 2.261675 0.000000 3.736931 3.181918 0.000000 5.777776 4.020685 3.379578 0.000000 2.230436 2.332148 2.682256 4.143130 0.000000 3.503948 2.821844 2.276963 2.939890 1.388674 0.000000 2.356256 3.497009 3.160557 5.352898 1.464563 2.479220 0.000000 4.599507 3.896036 3.593299 3.144623 2.409755 1.440598 3.325546 0.000000 1.446097 3.448350 4.066323 6.340858 2.281908 3.621256 1.531115 4.526652 0.000000 5.577919 5.179446 4.192859 3.932802 3.366425 2.449482 3.802567 1.406003 5.202414 0.000000 5.040617 4.036552 4.637982 3.402385 3.131535 2.455856 4.253636 1.404928 5.161653 2.457650 0.000000 1.357708 1.197983 2.937139 4.454077 1.399159 2.390201 2.346303 3.526656 2.295391 4.662837 3.920330 0.000000 4.038814 3.134894 1.216181 2.448100 2.372668 1.388193 3.200696 2.510456 4.315173 3.186739 3.543741 2.957797 0.000000 6.746309 6.292430 5.561821 4.742694 4.572648 3.720312 5.006504 2.405909 6.327293 1.398525 2.809353 5.835462 4.499709 0.000000 6.311147 5.405436 5.895777 4.324276 4.399343 3.720017 5.343207 2.400065 6.286487 2.802875 1.395990 5.266948 4.752385 2.409619 0.000000 5.767852 5.690358 3.882338 4.515889 3.705938 2.906665 3.685224 2.555733 5.210248 1.511033 3.852353 5.031845 3.186342 2.514251 4.313687 0.000000 4.597748 3.216566 4.800383 3.509120 3.219465 2.893880 4.566452 2.536815 5.093940 3.837776 1.503437 3.446267 3.873610 4.312745 2.519810 5.091434 0.000000 7.062528 6.389265 6.284009 4.911875 4.992335 4.214356 5.664717 2.773806 6.800904 2.424279 2.427676 6.088360 5.142387 1.389751 1.391738 3.800209 3.805112 0.000000 5.478258 4.165691 2.418406 1.411544 3.738150 2.473727 4.658662 2.935778 5.820851 3.407311 3.746792 4.283144 1.535763 4.459575 4.720197 3.537245 4.182620 5.020841 0.000000 5.596477 3.559287 3.525226 1.430105 4.462225 3.575960 5.743256 4.137753 6.450171 5.140432 4.246680 4.316884 2.974980 6.035106 5.311872 5.675750 3.845335 6.111109 2.375532 0.000000 3.260104 4.355605 3.967619 5.797932 2.118626 2.874054 1.090561 3.258514 2.195745 3.431910 4.176083 3.231695 3.789593 4.462391 5.038028 3.331954 4.752445 5.166540 5.098009 6.389697 0.000000 2.885006 3.908157 2.646398 5.366617 2.111735 2.736922 1.093774 3.749414 2.194903 4.037860 4.881434 2.868836 2.982991 5.342379 5.987154 3.534312 5.274660 6.186083 4.440251 5.756169 1.794484 0.000000 2.062498 4.211157 4.457744 7.121016 3.207215 4.461170 2.207070 5.450545 1.088335 6.005427 6.192442 3.127209 4.939973 7.169833 7.316439 5.785972 6.151022 7.753084 6.474480 7.175722 2.826185 2.434975 0.000000 2.067332 3.958842 5.002522 6.912697 2.800707 4.148043 2.187605 4.781180 1.092966 5.447833 5.205454 2.872541 5.073680 6.399910 6.189909 5.639488 5.110779 6.729271 6.516771 7.072429 2.407451 3.070753 1.786356 0.000000 7.583369 7.268928 6.232716 5.566062 5.425066 4.593686 5.655858 3.390567 7.030571 2.147979 3.894027 6.745765 5.242380 1.084692 3.392413 2.697925 5.397394 2.148145 5.140400 6.913890 5.008905 5.882704 7.789534 7.107649 0.000000 6.890915 5.866323 6.756966 4.916870 5.168450 4.594801 6.185489 3.384123 6.972441 3.887387 2.143380 5.859212 5.624394 3.391136 1.084523 5.398143 2.710875 2.148502 5.534811 5.757399 5.907348 6.903898 8.035611 6.777474 4.286074 0.000000 4.966143 5.203031 3.318542 4.762524 3.108766 2.636634 2.790728 2.771597 4.313625 2.174648 4.143458 4.404530 2.902478 3.366468 4.846422 1.090227 5.178051 4.545688 3.689391 5.722005 2.529989 2.503676 4.788408 4.836948 3.650613 5.913826 0.000000 6.265769 5.942496 3.702499 4.153750 4.235754 3.222744 4.347817 3.046627 5.868218 2.169178 4.329065 5.433817 3.043345 3.089662 4.826897 1.095404 5.496801 4.334772 3.026442 5.345105 4.200879 4.001717 6.388640 6.428387 3.202787 5.890995 1.754395 0.000000 6.578385 6.691411 4.899970 5.526988 4.589980 3.929980 4.352497 3.419775 5.842515 2.150991 4.588332 5.957388 4.270493 2.627985 4.793924 1.091334 5.927400 4.003832 4.568835 6.735388 3.780598 4.211542 6.351270 6.170392 2.384292 5.855946 1.766792 1.758961 0.000000 4.388119 2.587002 4.168495 2.766667 3.131420 2.678386 4.585432 2.762722 5.104598 4.129844 2.153468 3.108109 3.320410 4.822680 3.326481 5.196560 1.088278 4.508131 3.556371 2.836045 4.990166 5.131926 6.092696 5.325144 5.889468 3.604491 5.214134 5.422124 6.150545 0.000000 3.895080 2.887810 4.942833 4.344005 2.899884 3.073415 4.137484 2.955797 4.387888 4.251209 2.151945 2.952429 4.197575 4.809111 3.146736 5.402756 1.093975 4.371786 4.838844 4.527457 4.339455 4.988991 5.460044 4.263145 5.872265 3.315503 5.303380 5.946872 6.202105 1.748503 0.000000 5.545980 4.074432 5.811117 4.053382 4.301473 3.949115 5.628022 3.422881 6.086150 4.596804 2.146966 4.439386 4.855078 4.805839 2.623031 5.956266 1.091171 4.007897 4.949965 4.326995 5.756542 6.361265 7.153330 6.007710 5.869512 2.367428 6.152279 6.335049 6.732825 1.776293 1.768500 0.000000 8.081480 7.417916 7.352284 5.817517 6.049031 5.298668 6.672214 3.858110 7.780621 3.404445 3.406513 7.133510 6.204245 2.147550 2.149630 4.661270 4.668662 1.084313 5.987875 7.028299 6.098551 7.206818 8.730211 7.633500 2.473189 2.473549 5.471535 5.166407 4.682595 5.426812 5.229832 4.682933 0.000000 5.973707 4.692158 2.493852 2.086328 4.478576 3.354228 5.263655 3.990797 6.370315 4.354199 4.837048 4.869840 2.118336 5.418895 5.808229 4.203981 5.178747 6.059862 1.096601 2.612787 5.800810 4.851358 6.890176 7.178023 5.996796 6.608982 4.267386 3.501864 5.187192 4.444257 5.797188 5.930237 7.000453 0.000000 6.117253 4.992856 3.148927 2.011743 4.144865 2.786755 4.922724 2.779478 6.246713 2.818305 3.674904 4.956206 2.181599 3.711285 4.386721 2.904547 4.465491 4.404961 1.090583 3.280313 5.141924 4.714599 6.918074 6.866100 4.260408 5.275399 3.348795 2.271198 3.831183 4.065349 5.187265 5.177429 5.303935 1.782604 0.000000 6.218352 4.039151 4.565649 2.026095 5.146096 4.306093 6.518489 4.642367 7.143577 5.702941 4.424483 4.926321 3.938140 6.419629 5.342787 6.436307 3.819103 6.266864 3.279007 1.089845 7.114958 6.654514 7.936834 7.658095 7.337651 5.589545 6.569065 6.155450 7.465525 2.851538 4.583128 4.026083 7.095014 3.592189 4.029004 0.000000 4.598031 2.518922 3.044428 2.099005 3.749551 3.156903 5.038081 3.990080 5.562863 5.142471 4.135119 3.363627 2.685464 6.164996 5.370591 5.652470 3.533732 6.263691 2.701068 1.095152 5.788639 5.109216 6.271255 6.195500 7.095932 5.832745 5.509559 5.474694 6.737209 2.469365 3.978132 4.161383 7.245768 3.007636 3.700421 1.782693 0.000000 6.180926 4.250063 3.675450 2.089145 5.178021 4.295938 6.330987 4.975879 7.045593 5.837712 5.249725 4.990434 3.387630 6.782694 6.296266 6.152845 4.930716 6.985611 2.647116 1.097806 7.040016 6.171414 7.655553 7.774493 7.577755 6.784814 6.168800 5.659992 7.204432 3.917092 5.577916 5.422469 7.895251 2.407592 3.580100 1.784249 1.789062 0.000000 C14H18N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4068,-1.0236,.7547;-2.3509,.9021,1.2949;-1.5995,1.0256,-1.7946;.8999,2.6949,-.2492;-1.2752,-.8105,.1336;-.2235,-.0211,-.3128;-1.7678,-1.9261,-.6774;1.103,-.4262,.0763;-3.0329,-2.2656,.1154;1.9268,-1.0491,-.8777;1.5266,-.2148,1.3991;-2.3441,-.1789,.7786;-.5158,.9642,-1.246;3.2114,-1.4396,-.4861;2.8132,-.6292,1.7479;1.4781,-1.2862,-2.301;.6264,.4293,2.4165;3.6524,-1.2315,.8153;.575,2.026,-1.449;-.1628,3.5092,.2536;-1.05,-2.747,-.6958;-1.9905,-1.5898,-1.6941;-3.8655,-2.5904,-.5057;-2.8381,-3.0062,.8952;3.863,-1.918,-1.2093;3.1617,-.4662,2.7619;.4208,-1.5442,-2.3663;1.626,-.3982,-2.925;2.0544,-2.0954,-2.7527;.108,1.2902,1.9989;-.1478,-.268,2.7497;1.1973,.7443,3.2915;4.6505,-1.5411,1.1046;.1882,2.714,-2.2103;1.5009,1.5764,-1.8096;.2281,4.0069,1.1408;-1.0375,2.9105,.5292;-.4579,4.2649,-.4859; 0.4603141 0.3184625 0.2769938 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= 548 RedAO= T EigKep= 2.59D-06 NBF= 548 NBsUse= 545 1.00D-06 EigRej= 9.79D-07 NBFU= 545 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= 567 567 567 567 567 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -955.016101353672 -955.016101354 1 9.511995601235e+02 -5.665846766358e+03 2.041354468185e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246067554 LenY= 4245744362 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11752 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.80% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.49D-14 1.00D-09 XBig12= 1.87D+02 5.46D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.49D-14 1.00D-09 XBig12= 3.96D+01 8.67D-01. 114 vectors produced by pass 2 Test12= 3.49D-14 1.00D-09 XBig12= 3.57D-01 5.31D-02. 114 vectors produced by pass 3 Test12= 3.49D-14 1.00D-09 XBig12= 1.35D-03 2.79D-03. 114 vectors produced by pass 4 Test12= 3.49D-14 1.00D-09 XBig12= 3.76D-06 1.55D-04. 103 vectors produced by pass 5 Test12= 3.49D-14 1.00D-09 XBig12= 6.08D-09 6.30D-06. 28 vectors produced by pass 6 Test12= 3.49D-14 1.00D-09 XBig12= 8.03D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 3.49D-14 1.00D-09 XBig12= 1.09D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 704 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.452 -12.055 172.214 5.460 10.276 183.604 300.527 -26.354 248.132 11.936 21.331 291.219 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76317.900S 2022-07-19T15:22:22.000 -19.17745 -19.13626 -19.11390 -19.10891 -14.39205 -14.39025 -10.32912 -10.29002 -10.25523 -10.23465 -10.23459 -10.22452 -10.20723 -10.20252 -10.19663 -10.18647 -10.18616 -10.18351 -10.18072 -10.16239 -1.13415 -1.07785 -1.04365 -1.04026 -1.01766 -0.90095 -0.85966 -0.80070 -0.78369 -0.76806 -0.74778 -0.71259 -0.69293 -0.68119 -0.66850 -0.64138 -0.62817 -0.59453 -0.56553 -0.55072 -0.53697 -0.52109 -0.50867 -0.49763 -0.49073 -0.48754 -0.48328 -0.46100 -0.45330 -0.44519 -0.44144 -0.44077 -0.43786 -0.42595 -0.42140 -0.41873 -0.41575 -0.41203 -0.40617 -0.38715 -0.38470 -0.37854 -0.36281 -0.36071 -0.36019 -0.33963 -0.31201 -0.30823 -0.29603 -0.29193 -0.28644 -0.25732 -0.25581 -0.25313 -0.03776 -0.02426 -0.01414 -0.00822 0.00303 0.00638 0.01369 0.01808 0.02384 0.02543 0.02863 0.03349 0.03577 0.04573 0.05016 0.05146 0.05638 0.06247 0.06606 0.06828 0.07307 0.07686 0.08250 0.08816 0.09076 0.09496 0.09868 0.09976 0.10252 0.10605 0.11659 0.12088 0.12471 0.12557 0.13101 0.13559 0.13720 0.14002 0.14264 0.14634 0.14818 0.15157 0.15314 0.15751 0.15951 0.16649 0.16877 0.17279 0.17663 0.17986 0.18216 0.18613 0.18846 0.19139 0.19348 0.19590 0.20128 0.20330 0.20598 0.20967 0.21320 0.21694 0.22058 0.22378 0.22620 0.23115 0.23295 0.23906 0.23929 0.24122 0.24342 0.24892 0.24953 0.25322 0.25725 0.26002 0.26481 0.26826 0.27489 0.28118 0.28482 0.28726 0.29040 0.29438 0.29869 0.30632 0.31032 0.31207 0.31644 0.32191 0.32803 0.32825 0.32991 0.33606 0.34460 0.35047 0.35253 0.35587 0.35791 0.36299 0.36582 0.37104 0.37722 0.38390 0.38469 0.39095 0.39514 0.40281 0.40750 0.41181 0.42363 0.43023 0.43296 0.44314 0.45169 0.45774 0.46473 0.47463 0.48462 0.48997 0.49343 0.50462 0.50820 0.51741 0.52726 0.53172 0.53957 0.54251 0.55142 0.56066 0.56527 0.57059 0.57138 0.57970 0.59350 0.59570 0.60406 0.60441 0.61298 0.61988 0.62489 0.63179 0.64288 0.64781 0.65718 0.66065 0.66755 0.67574 0.67822 0.68271 0.69303 0.69406 0.69660 0.69985 0.70963 0.71531 0.72058 0.72287 0.72616 0.73122 0.73244 0.74210 0.74608 0.74682 0.75113 0.76139 0.76926 0.77668 0.78800 0.79517 0.80390 0.81217 0.81865 0.83095 0.83306 0.84578 0.85437 0.87683 0.89422 0.90040 0.91457 0.91931 0.94192 0.94800 0.95058 0.96348 0.98066 0.99208 1.00023 1.01352 1.02550 1.03139 1.03520 1.05164 1.05341 1.06297 1.07202 1.07990 1.09241 1.10730 1.11828 1.12870 1.13075 1.15580 1.16680 1.16816 1.18214 1.19370 1.20107 1.21666 1.22791 1.24289 1.24369 1.25900 1.26440 1.28311 1.29184 1.30193 1.31998 1.32551 1.33767 1.34027 1.35646 1.36401 1.37983 1.38459 1.40190 1.41233 1.41562 1.43277 1.44384 1.46524 1.48349 1.49504 1.49966 1.50575 1.50906 1.51411 1.52653 1.53217 1.53352 1.53936 1.54889 1.56234 1.56563 1.58016 1.58309 1.58948 1.59866 1.60151 1.61234 1.61900 1.62686 1.63894 1.64006 1.64660 1.65703 1.67004 1.67546 1.68088 1.68679 1.69855 1.70275 1.70406 1.71472 1.71805 1.72712 1.73474 1.74220 1.74992 1.75755 1.76943 1.77365 1.78927 1.79778 1.80487 1.82214 1.82442 1.83681 1.84387 1.84863 1.86296 1.87365 1.88095 1.89429 1.90231 1.91129 1.91536 1.92583 1.94327 1.94541 1.95442 1.97090 1.98013 1.98974 2.01585 2.02979 2.05314 2.06285 2.07084 2.08599 2.10463 2.11452 2.12555 2.13903 2.15024 2.16685 2.17540 2.18608 2.19334 2.20338 2.21522 2.23497 2.23593 2.25249 2.26843 2.28665 2.31205 2.34950 2.36199 2.37894 2.39015 2.40199 2.42008 2.43713 2.44343 2.45403 2.46648 2.48105 2.49262 2.51438 2.52090 2.52676 2.54027 2.55241 2.55965 2.56151 2.57899 2.59233 2.59983 2.60623 2.61325 2.62805 2.64278 2.65551 2.66852 2.67738 2.68171 2.69841 2.70309 2.71351 2.72203 2.73113 2.73539 2.74949 2.76051 2.76412 2.78095 2.78430 2.79329 2.80422 2.80967 2.83322 2.84567 2.85785 2.86816 2.87665 2.88963 2.89993 2.90823 2.91157 2.92978 2.94087 2.95304 2.96569 2.97736 2.99205 3.01583 3.02444 3.02681 3.03922 3.06091 3.08342 3.09449 3.10997 3.14689 3.15263 3.16973 3.18422 3.20561 3.21051 3.22981 3.24002 3.27165 3.29415 3.31397 3.37063 3.39435 3.40773 3.42170 3.43242 3.46151 3.49438 3.53690 3.57052 3.58580 3.60660 3.62892 3.67604 3.68123 3.76016 3.79137 3.79870 3.81338 3.82744 3.83523 3.85635 3.87063 3.88058 3.89482 3.91893 3.98368 4.02569 4.03927 4.06030 4.07694 4.10463 4.11046 4.12945 4.16575 4.21688 4.23370 4.31877 4.36077 4.44734 4.80849 4.84891 4.99815 5.04426 5.10689 5.13335 5.18621 5.21560 5.26266 5.30178 5.41482 5.42955 5.67117 5.69146 5.83298 5.91990 23.63230 23.81826 23.84512 23.88075 23.89758 23.91487 23.92903 23.94618 23.96312 24.00807 24.01564 24.07361 24.10131 24.18136 35.51032 35.59450 49.91060 49.94122 50.03848 50.07403 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 O O O O 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 -0.085504 -0.314964 -0.167985 -0.085849 0.002335 0.275248 -0.095493 -0.075535 -0.355083 0.261163 0.204310 0.345319 0.181993 -0.473376 -0.389891 -0.509609 -0.576742 -0.165972 -0.587541 -0.276755 0.182271 0.196962 0.180745 0.168243 0.119387 0.120309 0.149702 0.170728 0.153885 0.180860 0.177494 0.138585 0.126232 0.177566 0.174144 0.150272 0.191368 0.131177 -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 O O O O N N C C C C C C C C C C C C C C -0.085504 -0.314964 -0.167985 -0.085849 0.002335 0.275248 0.283740 -0.075535 -0.006095 0.261163 0.204310 0.345319 0.181993 -0.353989 -0.269582 -0.035293 -0.079804 -0.039740 -0.235831 0.196062 0.00000 1.10931711e+00 -1.60477096e+00 -5.53628674e-01 2.05452334e+02 -1.20549757e+01 1.72213845e+02 5.46045816e+00 1.02763378e+01 1.83603965e+02 -4.2197 -2.2311 -0.0008 -0.0007 -0.0003 4.3618 37.3644 55.0505 64.0987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3579 55.0491 64.0972 78.3417 95.6409 101.4293 103.1954 111.5973 136.6586 145.0567 161.3159 187.4953 199.8293 205.9271 225.1399 226.9742 242.9891 275.0086 317.5308 354.0695 409.2139 421.3195 435.0725 454.7455 506.2406 516.4468 527.2909 558.9043 575.4280 594.9816 597.3012 689.4217 709.3595 749.7024 760.4237 767.4514 770.7763 783.2541 877.4359 899.6930 905.5811 922.4244 934.5266 980.0696 990.5322 995.0180 1014.3704 1025.1157 1050.1108 1052.2867 1057.6747 1060.5859 1096.9688 1114.7468 1129.1143 1137.3147 1181.7820 1200.5606 1201.4194 1206.0515 1220.1751 1231.8521 1261.7005 1269.2407 1280.9839 1294.3607 1307.6140 1319.6799 1349.7960 1382.6547 1390.6334 1408.5945 1415.4959 1424.9488 1460.4077 1473.1546 1484.7321 1486.7490 1489.8138 1495.6470 1502.6084 1507.6207 1511.3268 1513.1795 1514.5287 1527.5358 1628.7253 1629.9402 1740.4333 1852.0612 2990.1774 3018.8024 3025.3827 3038.7811 3040.5347 3052.2475 3062.6858 3085.5703 3096.0259 3101.0487 3105.7663 3121.0714 3123.4169 3129.9965 3149.3780 3157.3436 3166.7177 3183.1654 3.7476 3.7537 3.5828 3.2980 3.7996 4.8230 1.5316 4.8064 1.2055 2.2783 3.3639 2.6297 1.7012 3.4007 5.2882 2.9102 2.1512 3.7976 3.8498 3.1692 3.0507 4.5697 3.4266 4.1292 4.4860 4.4367 3.0372 6.1004 5.0518 4.1616 5.8105 3.8250 6.3566 5.8177 5.1680 5.4754 7.6722 1.2205 6.2952 1.5809 1.3055 4.3259 2.8316 2.2931 1.5948 2.8850 1.6558 2.0968 1.6725 4.4408 1.5408 1.7632 4.3641 4.4569 1.7616 1.6840 1.3071 3.6877 1.2276 2.0392 1.9672 1.3856 1.5620 2.8334 1.7037 1.7219 4.3817 5.3495 2.5446 1.2896 1.4350 1.7258 1.2323 1.2426 1.8287 1.0908 1.1203 1.1282 1.1690 1.0586 1.1565 1.5840 1.3557 1.0563 1.1440 1.1029 6.3303 5.5836 11.2516 12.5304 1.0392 1.0666 1.0479 1.0437 1.0608 1.0657 1.0991 1.0883 1.0962 1.1045 1.0966 1.1015 1.0999 1.1050 1.0965 1.0863 1.0909 1.0968 0.0031 0.0067 0.0087 0.0119 0.0205 0.0292 0.0096 0.0353 0.0133 0.0282 0.0516 0.0545 0.0400 0.0850 0.1579 0.0883 0.0748 0.1692 0.2287 0.2341 0.3010 0.4779 0.3822 0.5031 0.6774 0.6972 0.4975 1.1228 0.9856 0.8680 1.2214 1.0711 1.8845 1.9266 1.7607 1.9001 2.6855 0.4412 2.8556 0.7540 0.6308 2.1686 1.4570 1.2977 0.9219 1.6829 1.0038 1.2982 1.0866 2.8972 1.0156 1.1685 3.0941 3.2631 1.3232 1.2834 1.0756 3.1317 1.0440 1.7476 1.7256 1.2388 1.4650 2.6894 1.6471 1.6997 4.4142 5.4891 2.7315 1.4525 1.6350 2.0175 1.4548 1.4866 2.2980 1.3948 1.4550 1.4693 1.5287 1.3952 1.5384 2.1213 1.8245 1.4249 1.5461 1.5162 9.8940 8.7400 20.0807 25.3236 5.4745 5.7270 5.6511 5.6783 5.7782 5.8498 6.0744 6.1045 6.1906 6.2578 6.2322 6.3221 6.3219 6.3785 6.4079 6.3802 6.4457 6.5478 1.1063 1.6387 3.8663 1.5863 0.7498 2.5132 0.1012 1.0426 2.3215 5.9447 1.2677 0.4768 3.0300 0.7925 5.8991 0.0445 6.1145 2.2050 14.4364 3.9819 2.4752 11.5887 4.0871 2.5109 1.2951 8.8674 0.1187 1.8908 17.7409 15.3855 1.5782 1.6390 25.2447 5.3722 6.4738 1.3956 26.2287 35.4430 3.3079 4.0300 0.0651 20.0630 1.8686 6.1913 6.1143 23.3050 1.0749 42.6320 9.4096 49.4909 2.1817 12.4322 75.6031 124.4616 27.8231 6.1558 7.4438 63.5308 4.5581 103.3830 41.6829 52.1797 11.8789 8.9507 7.9191 22.4102 0.8271 4.1615 135.8844 6.0016 0.0446 64.2686 8.1213 4.9599 4.3380 1.8069 13.4580 8.5474 5.6161 3.7317 5.0987 18.0815 21.7672 4.1589 21.1058 0.5453 4.3244 0.1894 283.6621 453.9049 62.5115 35.7585 25.2283 15.0116 22.4491 34.2026 13.5464 16.7684 18.8511 14.2272 17.3009 15.7230 12.2812 15.9514 2.0651 0.2992 17.6446 21.2465 -0.02 -0.02 0.01 -0.06 0.02 -0.04 -0.04 -0.05 -0.05 0.15 -0.13 -0.06 -0.02 0.01 0.01 -0.03 0.02 -0.00 0.00 -0.02 0.04 -0.03 0.03 -0.00 0.01 -0.03 0.05 -0.01 0.07 -0.01 -0.04 0.01 0.01 -0.04 0.01 -0.01 -0.04 -0.01 -0.03 0.01 0.12 -0.01 -0.03 0.06 0.00 0.01 0.04 -0.01 -0.08 -0.07 0.03 0.00 0.12 -0.01 -0.05 -0.01 -0.07 0.26 -0.10 0.14 0.02 -0.00 0.06 -0.01 -0.05 0.03 0.02 -0.07 0.06 0.03 0.00 0.07 0.03 0.15 -0.01 -0.04 0.05 0.01 -0.02 0.16 -0.03 0.14 -0.01 -0.05 -0.07 -0.05 0.06 -0.18 -0.12 0.05 0.00 -0.15 0.06 -0.08 -0.01 0.01 0.02 0.16 -0.01 -0.14 0.06 0.05 -0.12 -0.01 -0.25 0.38 -0.25 0.17 0.23 -0.06 0.13 0.27 0.02 0.26 -0.07 0.08 -0.07 0.06 -0.03 0.04 -0.00 -0.01 0.06 0.00 -0.06 0.05 -0.02 -0.06 0.01 -0.00 -0.08 0.01 -0.09 0.01 -0.06 0.01 -0.05 0.02 -0.16 0.09 -0.13 0.02 -0.03 0.02 0.04 0.03 -0.01 -0.00 -0.01 -0.00 0.01 -0.05 0.04 0.06 0.08 -0.02 0.08 0.15 -0.04 -0.03 -0.12 0.05 0.03 0.01 0.00 0.10 0.18 -0.05 0.02 -0.07 0.05 0.01 -0.04 0.02 -0.17 -0.06 -0.06 -0.02 0.07 -0.05 -0.17 0.21 -0.19 -0.27 0.02 -0.17 0.07 0.11 -0.02 0.11 0.22 -0.06 0.03 -0.39 0.13 -0.32 -0.08 0.05 0.14 0.03 -0.01 0.01 -0.00 0.01 0.04 -0.01 0.00 0.03 0.02 -0.00 0.14 0.28 -0.07 0.04 -0.07 0.04 0.03 -0.08 0.07 -0.00 -0.03 0.02 -0.01 -0.01 0.00 0.04 -0.04 0.00 0.01 -0.09 -0.02 0.00 -0.13 0.14 -0.07 0.07 0.09 0.07 0.01 -0.08 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.00 0.05 -0.12 -0.01 0.03 0.01 0.01 -0.03 -0.14 -0.03 -0.03 0.03 0.01 0.08 -0.00 0.00 -0.09 0.04 -0.04 0.04 0.04 -0.05 -0.07 0.05 -0.01 0.06 0.01 -0.01 -0.04 0.03 0.04 0.16 -0.03 -0.04 -0.03 0.04 -0.02 -0.00 -0.05 0.11 0.03 -0.02 0.00 0.05 -0.20 -0.01 0.14 -0.09 0.00 0.03 -0.17 0.01 -0.11 -0.22 -0.07 -0.13 0.07 0.00 0.10 -0.00 -0.08 0.30 -0.04 0.35 -0.15 -0.05 -0.23 -0.28 0.15 0.07 0.17 -0.06 0.01 0.21 0.01 0.06 0.18 -0.05 -0.05 -0.06 0.05 -0.04 -0.01 -0.04 -0.06 -0.04 -0.09 0.17 0.03 -0.05 0.12 0.04 0.04 0.07 0.02 -0.01 0.01 -0.06 -0.01 -0.06 0.01 -0.09 0.05 0.05 -0.06 0.02 -0.04 0.14 -0.01 0.01 -0.04 -0.01 0.01 -0.03 0.03 -0.04 0.01 -0.01 0.01 -0.02 0.07 -0.08 0.06 -0.05 -0.07 0.00 0.01 0.09 -0.04 -0.02 -0.01 -0.05 0.02 0.04 -0.01 -0.06 -0.09 0.00 0.01 0.08 -0.04 -0.10 -0.11 0.02 0.04 0.17 -0.07 -0.03 -0.01 -0.02 0.03 0.05 0.08 0.04 -0.01 0.14 0.07 -0.01 0.03 -0.01 -0.10 0.00 0.07 -0.16 0.10 0.14 -0.02 0.09 -0.08 -0.15 0.02 0.04 0.14 -0.06 -0.03 -0.39 0.10 -0.40 -0.03 0.06 0.08 0.08 -0.07 -0.01 0.10 -0.13 0.09 0.17 0.05 0.08 0.28 -0.13 -0.03 -0.02 -0.02 0.06 0.10 0.12 0.03 0.05 0.08 0.01 -0.11 0.21 -0.02 0.03 0.02 0.14 0.08 0.19 0.07 -0.07 0.18 0.09 -0.05 0.07 0.01 0.14 -0.00 0.03 -0.01 0.01 -0.03 -0.00 -0.10 -0.01 -0.04 -0.11 -0.12 0.02 -0.08 -0.03 -0.02 -0.04 0.01 -0.04 0.09 0.03 -0.00 -0.01 -0.09 -0.02 -0.02 0.05 -0.04 0.05 0.02 0.04 -0.04 0.03 0.05 0.03 -0.09 0.02 0.02 0.05 -0.03 -0.01 -0.14 -0.06 -0.04 -0.03 0.06 0.05 0.08 -0.01 -0.00 0.04 0.05 -0.07 -0.10 0.03 -0.21 -0.26 0.06 -0.04 -0.08 -0.04 0.20 0.15 -0.06 0.04 0.07 0.08 0.06 -0.14 0.02 0.04 0.13 -0.36 0.02 -0.26 0.06 0.04 0.29 0.18 -0.09 -0.14 -0.06 -0.04 -0.14 -0.07 -0.08 -0.17 -0.07 -0.02 -0.03 0.10 0.09 0.15 -0.01 -0.03 0.08 -0.05 0.06 0.02 0.07 -0.07 0.01 0.10 -0.09 0.11 0.04 -0.11 -0.05 -0.02 -0.09 -0.10 0.03 -0.16 -0.07 0.18 0.24 0.04 0.04 0.02 -0.01 -0.04 0.03 -0.00 -0.06 0.00 0.05 -0.09 0.08 -0.00 -0.06 -0.01 0.04 -0.08 0.07 0.00 -0.04 -0.02 -0.00 -0.05 -0.01 -0.06 -0.00 -0.08 -0.02 0.04 0.11 0.03 0.02 -0.03 0.02 0.02 -0.03 0.01 -0.05 -0.01 -0.04 -0.08 -0.02 0.04 0.06 -0.04 0.06 -0.04 0.06 0.08 0.18 -0.11 0.07 -0.07 0.14 0.06 -0.15 0.05 0.08 -0.19 0.08 0.06 0.02 0.16 0.04 0.05 -0.04 0.03 0.04 -0.03 -0.05 0.17 -0.04 0.23 -0.13 -0.07 -0.14 -0.21 0.07 -0.01 -0.06 -0.01 -0.06 -0.09 -0.08 -0.07 -0.12 0.01 0.06 0.12 -0.06 0.13 -0.08 -0.01 0.05 -0.12 0.15 0.08 0.27 -0.17 0.03 0.26 -0.06 0.14 0.09 -0.22 0.00 0.01 0.05 0.01 0.02 -0.01 0.05 0.01 -0.05 -0.03 -0.03 0.07 -0.02 0.01 -0.02 -0.01 -0.01 -0.02 -0.05 0.02 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.04 -0.01 -0.03 -0.00 -0.00 0.01 -0.02 0.00 0.01 0.00 0.03 -0.00 -0.02 0.01 0.00 -0.01 0.01 0.05 -0.02 0.03 -0.03 -0.01 -0.01 0.00 -0.02 0.02 0.05 -0.02 0.04 -0.01 0.04 -0.06 -0.04 0.02 -0.04 0.02 -0.06 -0.10 0.03 -0.00 -0.03 -0.01 0.08 0.04 0.02 0.04 0.01 0.00 -0.00 0.02 0.08 -0.03 -0.09 0.48 -0.11 0.55 -0.19 -0.12 -0.31 -0.38 0.17 -0.01 -0.00 -0.02 -0.00 -0.00 -0.02 -0.01 0.01 -0.02 0.03 0.08 -0.02 0.09 0.00 0.03 0.06 -0.01 0.09 -0.12 -0.06 0.06 -0.07 -0.05 -0.04 -0.02 -0.03 0.02 -0.03 -0.10 0.00 -0.14 -0.06 0.09 0.16 0.00 -0.13 0.08 0.05 -0.03 -0.05 0.06 0.01 -0.03 0.08 0.11 0.02 0.05 -0.03 -0.04 0.01 0.07 0.05 -0.05 -0.03 -0.09 0.02 0.02 0.01 -0.03 0.06 -0.08 -0.03 0.04 0.10 0.01 -0.01 -0.06 0.06 -0.06 0.05 0.01 -0.02 -0.18 -0.00 0.05 0.02 -0.10 0.12 0.02 0.07 -0.09 0.16 -0.04 0.00 0.01 0.02 -0.14 0.08 0.10 -0.05 -0.00 0.07 -0.02 0.07 -0.09 -0.04 0.11 -0.06 -0.05 -0.09 0.08 -0.10 0.10 0.00 -0.04 -0.17 -0.05 0.12 -0.26 -0.01 0.03 -0.18 0.02 0.02 -0.04 -0.11 0.17 0.07 -0.15 0.12 0.04 -0.11 0.11 0.05 0.12 -0.16 0.25 -0.10 -0.09 0.18 -0.10 0.12 -0.04 0.18 -0.21 0.07 -0.03 -0.04 -0.08 -0.12 -0.24 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.02 -0.04 -0.03 0.00 -0.02 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 -0.01 -0.01 -0.01 0.00 -0.00 0.03 -0.01 0.00 0.05 -0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.02 0.04 0.04 -0.01 -0.01 -0.02 0.02 -0.00 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.05 -0.02 -0.01 -0.02 0.00 -0.01 0.03 -0.01 -0.00 0.04 0.00 -0.01 0.04 -0.02 0.46 0.37 0.06 -0.37 0.29 -0.41 -0.09 -0.40 0.19 0.00 0.01 -0.01 0.00 0.00 0.03 -0.00 -0.00 0.01 0.04 0.03 -0.00 -0.00 0.09 -0.02 0.10 0.05 -0.02 -0.01 -0.01 0.02 0.01 -0.02 0.00 0.03 -0.09 -0.07 -0.03 -0.05 0.08 -0.01 -0.04 0.01 -0.01 -0.03 0.02 -0.03 -0.02 -0.00 -0.01 -0.01 0.01 -0.05 -0.00 -0.02 0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.01 -0.04 0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.00 0.02 0.10 -0.03 0.03 0.04 0.00 -0.01 -0.03 -0.00 -0.02 -0.01 0.06 0.09 0.19 -0.07 -0.05 -0.04 -0.01 -0.02 -0.01 0.00 -0.06 0.05 -0.03 -0.08 -0.04 -0.04 0.00 0.03 -0.02 0.01 -0.02 -0.00 0.01 0.16 -0.07 0.08 0.12 0.02 -0.00 0.10 -0.05 -0.21 -0.15 -0.10 0.23 -0.05 0.28 0.11 0.34 -0.15 -0.01 -0.04 -0.01 -0.02 0.00 0.07 -0.02 -0.00 0.05 0.07 0.09 -0.01 -0.09 0.38 -0.21 0.37 0.27 -0.11 -0.05 0.00 -0.02 -0.06 -0.01 0.04 0.01 0.10 0.06 0.04 -0.11 0.01 -0.03 0.00 0.03 -0.02 -0.03 0.01 -0.01 -0.02 0.05 -0.01 -0.02 -0.00 -0.03 -0.01 0.03 0.01 0.05 -0.02 -0.01 0.01 -0.01 -0.05 0.00 0.01 0.03 -0.02 0.00 0.01 0.04 -0.02 -0.02 -0.02 0.00 0.07 0.19 -0.07 0.05 0.15 -0.05 -0.02 -0.03 0.00 0.13 -0.13 -0.00 -0.05 -0.18 -0.06 -0.00 -0.01 0.08 0.01 -0.05 0.04 -0.01 -0.04 0.02 -0.04 0.01 0.06 0.03 0.09 -0.03 -0.02 -0.02 0.00 0.10 0.11 -0.13 0.01 0.28 0.05 0.16 0.30 -0.15 0.02 0.09 -0.14 0.07 0.20 0.11 0.11 0.29 -0.14 -0.03 -0.06 0.01 0.23 -0.13 -0.06 0.13 -0.18 0.10 -0.14 -0.13 -0.05 -0.02 -0.24 -0.09 -0.07 -0.22 -0.09 0.01 0.03 -0.04 0.03 -0.04 0.15 -0.00 0.06 -0.03 -0.02 -0.06 0.04 0.02 0.05 0.02 0.00 0.04 -0.03 0.16 -0.08 0.14 -0.01 0.03 -0.04 -0.00 0.03 -0.05 -0.01 -0.00 -0.03 -0.04 0.01 -0.03 0.03 0.01 0.05 0.00 0.03 -0.05 -0.02 -0.00 -0.01 -0.05 0.02 -0.01 -0.02 -0.06 -0.02 -0.09 -0.04 -0.04 -0.04 0.02 -0.00 0.03 0.00 -0.01 -0.01 0.00 -0.04 0.17 -0.08 0.41 0.35 -0.26 0.04 0.07 0.15 -0.20 -0.22 -0.03 -0.06 -0.02 -0.02 0.01 -0.06 0.01 -0.01 -0.02 -0.03 -0.00 0.01 -0.10 -0.07 -0.04 -0.10 0.03 -0.12 -0.06 -0.03 -0.06 -0.09 -0.07 -0.12 -0.04 -0.02 -0.04 0.02 0.01 0.08 0.03 -0.00 0.04 -0.01 0.02 -0.12 -0.19 0.12 -0.14 0.08 -0.29 0.24 0.16 0.03 -0.02 0.01 0.00 0.03 -0.03 0.03 0.05 -0.00 -0.06 0.04 0.09 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 -0.02 0.01 -0.09 0.07 -0.01 -0.03 -0.02 -0.07 -0.00 0.01 -0.00 -0.01 -0.01 -0.02 -0.00 -0.02 -0.00 -0.02 0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.02 -0.01 0.03 0.02 -0.03 -0.02 0.02 -0.03 -0.01 0.01 0.00 0.01 0.03 0.03 0.03 0.03 0.06 -0.01 -0.11 0.20 0.09 -0.20 0.02 -0.05 0.06 -0.05 -0.17 -0.03 0.01 0.01 -0.00 0.01 -0.02 0.04 -0.01 0.02 0.05 -0.06 0.07 0.02 -0.01 0.02 0.01 -0.02 -0.05 -0.01 -0.06 0.01 0.02 0.02 -0.01 0.09 -0.06 -0.01 0.02 0.01 -0.01 0.00 0.01 0.01 0.03 0.04 0.20 0.40 -0.22 0.23 -0.07 0.51 -0.37 -0.26 -0.08 0.10 -0.11 0.25 -0.07 0.08 -0.17 -0.00 0.02 0.03 0.01 -0.01 0.00 0.01 0.00 0.03 0.00 0.01 0.01 0.06 -0.01 0.03 0.00 0.01 0.00 -0.10 0.04 -0.16 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.00 -0.01 -0.03 -0.00 0.03 -0.04 0.15 0.23 -0.03 -0.02 -0.11 0.45 -0.37 -0.37 -0.28 -0.41 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.02 0.02 0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.04 0.04 0.00 -0.04 0.02 -0.05 -0.02 -0.04 0.02 -0.00 -0.01 -0.01 0.04 -0.02 -0.01 0.02 -0.03 0.02 -0.03 -0.02 -0.00 0.00 -0.05 -0.01 -0.02 -0.04 -0.01 0.08 0.04 -0.04 0.29 -0.02 -0.13 -0.02 0.04 0.03 0.01 -0.05 0.02 0.06 -0.10 -0.08 -0.00 -0.02 -0.03 0.03 -0.12 -0.03 -0.03 0.08 0.06 0.01 -0.01 0.01 -0.08 0.09 0.03 -0.05 0.04 0.07 0.13 -0.04 -0.08 -0.01 0.00 0.01 -0.08 0.08 -0.03 -0.07 -0.03 0.03 -0.24 0.09 0.08 0.00 0.05 0.13 -0.09 0.01 -0.02 0.03 -0.05 0.01 -0.01 -0.05 -0.04 -0.02 -0.16 0.01 0.03 -0.18 -0.05 -0.01 0.00 0.04 -0.01 0.02 0.05 -0.09 0.10 -0.05 -0.04 -0.10 0.04 -0.29 0.26 0.18 -0.15 0.02 0.01 -0.42 -0.04 0.08 -0.01 0.06 0.16 0.01 0.06 0.17 0.06 0.03 0.10 -0.09 -0.02 -0.03 0.09 -0.04 -0.01 0.03 -0.09 0.05 -0.02 0.06 -0.10 0.02 -0.07 0.03 -0.06 -0.14 -0.11 0.01 0.01 -0.01 0.03 0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.04 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.01 -0.04 -0.05 0.02 0.03 0.09 -0.02 0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.09 -0.20 0.06 0.08 0.21 -0.06 0.03 0.16 -0.03 -0.05 -0.11 0.04 -0.01 -0.00 0.00 0.01 -0.03 0.00 0.01 -0.01 -0.03 -0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.01 0.01 0.02 -0.16 -0.36 0.11 0.14 0.36 -0.10 0.04 0.13 -0.13 0.02 0.28 0.15 0.08 0.27 -0.16 -0.06 -0.05 0.18 -0.05 -0.22 -0.17 -0.13 -0.28 0.15 -0.02 -0.02 0.00 0.03 -0.02 -0.00 0.01 -0.04 0.02 0.01 0.04 -0.06 0.01 0.01 0.01 0.00 -0.05 -0.07 -0.04 -0.01 0.01 0.02 -0.03 -0.01 0.05 0.03 -0.00 0.05 0.16 -0.10 -0.04 -0.03 -0.05 -0.01 -0.03 -0.00 -0.05 -0.09 0.03 -0.01 -0.04 0.03 -0.08 -0.02 0.03 -0.01 -0.02 0.02 0.01 -0.02 0.02 -0.01 -0.03 -0.02 0.03 0.02 0.02 -0.00 -0.02 0.01 0.02 0.01 -0.00 0.01 0.05 0.01 0.04 0.00 0.03 0.02 0.01 -0.00 0.01 0.05 -0.03 -0.02 -0.01 0.03 -0.06 -0.10 0.10 -0.02 -0.17 -0.01 -0.08 0.00 0.02 -0.12 -0.03 0.04 -0.00 -0.01 -0.00 0.04 0.05 -0.01 0.00 0.08 -0.02 0.04 0.07 0.06 -0.01 0.05 -0.02 0.06 0.03 0.04 0.01 0.03 0.04 0.06 -0.02 0.03 0.03 0.03 -0.02 -0.04 -0.02 -0.06 0.02 0.06 -0.03 -0.19 -0.44 0.34 -0.11 -0.08 -0.42 0.20 0.34 0.30 -0.03 -0.02 0.02 -0.03 -0.02 0.01 -0.07 0.13 -0.07 -0.06 -0.11 0.03 -0.07 0.05 -0.12 -0.04 0.03 -0.09 -0.02 -0.08 0.02 -0.01 0.07 0.01 -0.06 -0.02 0.02 0.03 0.04 0.04 0.05 0.03 0.02 -0.04 -0.00 -0.03 -0.06 0.06 -0.09 0.03 -0.00 0.03 0.05 -0.02 -0.01 0.10 -0.05 0.04 0.20 -0.04 0.20 0.05 -0.04 0.02 -0.04 0.02 -0.05 0.01 0.01 -0.03 -0.00 -0.06 0.17 0.02 -0.24 -0.04 -0.06 0.01 -0.00 -0.11 -0.03 0.02 -0.01 -0.03 0.01 0.04 -0.04 0.00 0.12 -0.09 0.01 0.10 -0.07 -0.00 0.16 -0.05 0.11 0.24 0.08 0.39 0.17 -0.02 0.17 0.33 -0.24 0.19 0.04 -0.08 0.02 -0.01 0.10 0.01 -0.05 0.02 -0.07 0.07 0.13 -0.13 -0.01 0.09 0.09 0.00 -0.08 -0.13 -0.06 -0.00 -0.00 -0.04 -0.04 -0.02 0.03 0.01 -0.03 0.05 0.04 0.01 0.04 -0.09 0.08 -0.00 -0.01 0.01 -0.09 -0.03 0.02 0.09 0.20 -0.06 -0.09 -0.02 0.03 0.09 0.19 -0.06 0.10 0.19 -0.07 -0.02 -0.05 0.02 -0.01 0.00 0.03 0.03 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.06 0.01 -0.04 -0.06 -0.04 -0.04 -0.15 0.04 0.05 -0.02 0.05 -0.00 -0.01 -0.02 -0.15 -0.08 -0.09 -0.13 0.07 0.06 -0.09 -0.03 0.04 -0.08 -0.01 0.05 -0.02 -0.08 0.02 -0.04 -0.12 0.04 -0.03 -0.07 0.18 -0.08 -0.20 -0.20 -0.07 -0.17 0.14 -0.14 -0.06 0.08 0.05 -0.25 -0.24 -0.16 -0.15 0.07 -0.15 -0.43 0.12 0.08 -0.05 0.00 0.04 -0.06 0.08 -0.08 -0.04 0.03 0.00 -0.06 -0.09 0.01 0.00 -0.00 0.01 0.01 -0.02 0.06 0.02 -0.04 -0.01 -0.03 -0.03 0.05 0.07 -0.00 0.04 -0.05 0.10 -0.05 0.02 0.05 0.03 0.03 -0.00 -0.07 0.02 -0.03 0.04 0.00 -0.02 -0.08 0.00 -0.05 -0.08 0.02 -0.01 0.02 -0.01 0.02 -0.04 -0.01 0.05 -0.10 0.03 -0.03 -0.09 0.02 -0.04 0.16 -0.11 -0.13 0.06 0.01 0.14 -0.10 0.04 -0.04 0.03 -0.05 0.06 -0.00 0.00 0.01 0.02 0.03 -0.08 0.03 0.14 0.03 0.05 -0.02 -0.01 0.06 0.01 -0.01 -0.08 0.03 -0.01 -0.08 0.01 -0.04 0.21 -0.28 -0.33 0.16 -0.12 -0.15 0.38 -0.05 0.04 0.07 0.10 0.29 0.05 0.05 0.20 0.21 -0.11 0.08 -0.10 0.05 -0.04 0.12 -0.11 -0.03 0.02 -0.15 0.16 -0.06 -0.06 0.07 0.01 -0.05 -0.07 0.01 0.05 0.05 -0.01 -0.00 0.02 0.05 -0.01 -0.01 0.01 -0.10 0.06 0.14 -0.02 0.08 -0.07 0.05 -0.11 -0.01 0.08 0.09 -0.01 -0.04 -0.02 -0.01 0.01 0.02 -0.02 -0.00 0.02 -0.03 0.02 -0.01 0.03 -0.00 0.01 -0.01 0.00 -0.04 -0.00 0.06 0.09 -0.03 0.01 -0.01 0.03 -0.00 0.00 0.06 -0.04 -0.03 -0.03 0.00 -0.04 -0.00 -0.01 -0.02 -0.06 0.13 0.06 -0.02 -0.09 -0.15 0.01 -0.02 0.10 0.01 -0.18 -0.07 -0.03 -0.01 0.03 -0.01 0.00 0.02 -0.05 0.01 -0.02 0.05 -0.01 -0.00 0.08 -0.11 -0.10 0.06 -0.06 -0.05 0.15 -0.02 0.05 -0.05 -0.04 -0.10 -0.02 -0.02 -0.05 -0.09 0.06 -0.02 -0.00 -0.03 -0.05 -0.27 0.25 0.27 -0.15 0.20 -0.27 -0.28 0.08 -0.13 0.00 -0.17 -0.26 0.02 -0.23 -0.30 -0.03 0.00 -0.04 0.03 -0.02 -0.06 0.02 0.20 -0.18 0.06 -0.04 0.02 0.12 -0.15 0.24 -0.03 0.02 0.02 -0.03 0.03 0.05 -0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.01 -0.07 0.04 -0.01 -0.09 0.01 0.03 -0.08 0.07 -0.07 0.08 -0.00 0.01 -0.05 0.04 0.00 -0.05 0.02 -0.01 0.02 0.04 0.01 -0.01 -0.04 0.07 0.07 -0.00 -0.09 0.12 -0.00 -0.01 -0.06 -0.09 -0.10 -0.03 -0.19 -0.07 0.29 0.15 -0.01 -0.02 -0.03 -0.05 -0.01 0.01 0.00 -0.04 0.02 -0.01 -0.02 0.02 -0.01 0.05 0.01 0.01 0.08 0.12 -0.02 0.05 -0.04 0.06 -0.02 -0.13 -0.03 0.06 0.01 0.01 0.05 -0.07 0.12 0.21 -0.04 -0.30 0.22 0.19 -0.16 0.21 -0.29 -0.14 0.04 -0.09 -0.00 -0.09 -0.14 0.01 -0.14 -0.19 -0.03 -0.01 0.01 0.12 -0.00 -0.04 -0.08 0.03 -0.09 -0.03 0.02 -0.03 -0.05 0.02 -0.04 -0.09 0.13 0.12 0.02 -0.01 -0.02 -0.03 0.05 0.04 0.01 -0.01 -0.00 -0.05 0.01 0.07 0.09 -0.04 0.02 -0.01 -0.02 -0.01 -0.13 0.06 0.02 -0.02 0.01 0.02 0.10 -0.07 0.02 0.07 -0.00 0.06 -0.04 -0.02 -0.14 0.10 -0.01 -0.03 0.01 -0.12 0.03 0.01 0.01 0.05 0.04 0.00 0.04 0.04 -0.07 -0.04 0.01 -0.03 0.01 0.04 0.00 0.00 -0.09 0.03 -0.05 0.09 -0.10 0.02 0.09 -0.07 -0.04 0.08 0.01 0.08 0.16 0.04 0.11 -0.05 -0.12 -0.31 -0.03 -0.05 -0.19 -0.20 0.12 -0.08 0.13 0.01 -0.11 0.31 -0.19 -0.19 -0.00 -0.37 0.31 0.08 -0.06 0.06 0.01 0.02 0.07 -0.01 0.07 0.12 0.03 0.01 -0.00 -0.05 0.03 0.04 -0.15 -0.11 -0.08 0.16 0.11 0.05 -0.00 0.03 -0.02 -0.03 -0.04 -0.13 0.03 0.02 -0.01 0.00 -0.00 -0.08 0.04 0.02 -0.02 0.08 -0.06 0.01 -0.03 -0.02 -0.08 0.00 0.04 0.00 -0.18 0.06 0.02 0.09 -0.03 0.05 -0.05 -0.01 -0.01 -0.08 0.05 0.05 0.08 -0.03 -0.00 0.05 0.03 0.07 0.00 -0.04 0.16 0.00 -0.04 -0.05 0.05 0.04 0.02 0.04 0.01 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.02 0.12 -0.03 0.08 -0.14 0.02 0.01 -0.11 0.16 0.20 -0.11 0.10 0.11 -0.23 0.04 -0.11 0.09 0.03 0.10 0.08 -0.01 0.05 0.20 -0.10 -0.05 0.05 0.11 0.14 0.26 -0.03 0.04 -0.09 -0.32 0.28 -0.24 -0.00 0.03 0.05 -0.18 -0.21 -0.00 -0.07 -0.09 -0.06 -0.03 0.01 0.12 0.02 -0.04 0.06 0.05 -0.01 -0.04 -0.03 -0.03 -0.08 0.03 0.00 -0.05 0.07 0.15 0.03 0.02 -0.00 -0.03 -0.12 -0.08 0.03 -0.03 -0.02 0.04 0.00 -0.12 0.03 -0.05 -0.13 -0.05 -0.01 0.01 0.02 -0.00 0.06 0.03 0.08 0.13 -0.02 0.11 0.09 -0.11 -0.00 -0.14 0.16 -0.09 -0.08 -0.05 -0.01 0.20 -0.04 -0.02 -0.02 -0.00 0.00 0.00 0.08 0.06 0.05 0.06 -0.02 -0.02 0.05 -0.06 -0.03 0.06 -0.02 -0.02 0.15 0.10 0.22 -0.14 0.27 0.11 -0.13 0.04 0.06 -0.19 -0.02 -0.17 -0.23 -0.04 -0.22 0.14 -0.04 0.05 0.19 -0.09 -0.02 0.29 -0.18 -0.13 -0.08 -0.10 0.24 -0.12 -0.04 0.00 -0.03 0.03 -0.07 0.05 -0.02 -0.01 -0.02 0.04 0.03 0.01 0.02 0.02 -0.00 0.01 -0.01 -0.07 -0.07 -0.02 -0.04 -0.10 0.08 -0.03 -0.02 0.02 0.09 -0.02 -0.03 0.06 0.18 0.06 -0.08 -0.06 0.01 0.09 0.16 -0.09 -0.11 0.01 0.06 -0.03 -0.09 -0.05 0.01 -0.01 -0.04 0.04 -0.06 -0.03 0.04 0.06 -0.06 -0.05 -0.09 0.08 -0.07 -0.11 0.10 -0.04 -0.00 -0.10 0.06 -0.02 -0.02 0.03 0.20 0.02 0.11 0.04 -0.07 0.00 0.02 0.03 -0.16 -0.12 -0.04 -0.15 -0.06 0.02 -0.12 0.03 0.06 -0.16 -0.01 0.07 -0.01 -0.16 0.16 -0.18 -0.24 0.16 -0.05 0.04 -0.13 -0.01 0.07 0.00 -0.05 0.04 -0.19 0.06 -0.00 0.02 0.06 -0.01 0.02 0.12 -0.04 -0.05 0.12 0.42 -0.04 0.28 0.06 -0.13 0.15 -0.02 0.11 0.06 0.01 0.00 -0.01 0.05 0.07 0.01 0.02 0.03 -0.00 -0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.03 -0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.00 -0.01 -0.10 -0.24 0.08 0.10 0.25 -0.08 -0.01 0.01 0.00 0.01 -0.02 0.01 0.03 0.11 -0.03 -0.04 -0.08 0.03 0.00 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 0.03 0.02 0.01 0.02 0.01 -0.00 0.02 -0.01 -0.01 0.02 -0.00 -0.01 0.14 0.38 -0.11 -0.14 -0.33 0.10 -0.00 0.09 -0.21 0.13 0.18 0.29 0.03 0.12 -0.15 -0.17 -0.01 0.21 0.16 -0.27 -0.23 -0.08 -0.14 0.10 -0.02 -0.02 0.01 -0.09 0.00 0.03 -0.02 0.05 -0.05 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.15 0.06 -0.02 -0.16 0.01 0.06 -0.03 0.06 -0.07 0.03 0.02 -0.01 0.06 -0.04 -0.05 0.03 -0.12 -0.11 -0.02 -0.06 -0.04 0.02 -0.03 0.07 0.01 0.06 0.02 -0.16 0.03 -0.07 0.17 -0.05 0.11 0.09 0.04 -0.02 -0.06 -0.01 0.01 -0.20 0.12 0.09 0.18 0.02 0.25 -0.06 -0.03 -0.20 0.05 -0.03 -0.05 -0.03 0.01 0.08 -0.07 -0.05 0.06 0.00 -0.01 -0.01 -0.05 -0.09 -0.04 -0.02 -0.06 -0.04 -0.06 0.11 0.08 -0.01 0.06 0.02 -0.15 0.14 0.12 0.21 0.03 0.24 -0.04 -0.09 -0.34 0.01 -0.06 -0.22 0.06 -0.03 -0.06 0.08 -0.09 -0.21 0.02 -0.04 -0.14 -0.13 0.07 0.03 0.01 -0.10 -0.18 -0.05 -0.06 0.04 -0.11 -0.11 0.04 -0.04 -0.01 0.01 0.01 -0.03 -0.04 -0.00 -0.01 -0.01 0.03 0.02 0.02 -0.04 0.00 0.02 0.09 0.10 -0.09 -0.04 -0.03 -0.06 -0.03 0.02 -0.08 0.03 0.03 0.12 0.00 -0.04 -0.05 0.15 0.02 -0.00 0.00 0.03 0.01 0.13 -0.08 -0.10 -0.03 0.07 0.09 0.01 0.02 -0.03 -0.06 0.03 0.19 0.14 -0.13 -0.07 -0.03 -0.04 0.03 -0.04 -0.02 -0.15 -0.13 0.10 0.15 0.02 0.05 -0.03 -0.17 -0.14 0.08 0.01 -0.02 -0.02 -0.00 -0.04 0.06 0.03 -0.14 -0.09 -0.03 0.02 0.06 0.03 0.04 0.02 0.21 -0.19 0.02 0.03 -0.16 0.03 -0.06 0.03 -0.01 -0.10 0.01 -0.11 -0.14 -0.02 -0.28 -0.14 0.09 0.16 -0.12 0.08 0.14 -0.14 0.10 0.16 0.03 0.14 0.05 -0.18 -0.22 0.01 -0.23 -0.24 0.04 0.05 -0.06 -0.01 -0.01 0.01 -0.00 0.01 0.01 0.02 0.03 0.01 0.02 -0.01 0.04 0.04 0.13 0.04 0.03 -0.02 -0.00 -0.04 -0.05 -0.01 -0.03 -0.03 -0.12 -0.02 0.03 -0.02 -0.04 -0.01 0.16 -0.06 0.05 0.01 -0.03 -0.03 0.11 0.04 -0.01 -0.00 -0.11 -0.03 0.06 -0.01 0.06 -0.10 0.12 -0.13 -0.08 0.07 -0.09 -0.10 -0.02 0.03 0.03 0.12 0.10 -0.06 -0.11 0.03 0.15 -0.04 -0.09 -0.10 0.06 -0.00 -0.00 -0.01 0.05 0.00 0.05 0.09 -0.07 -0.07 0.02 -0.00 0.02 0.10 0.03 -0.02 -0.26 -0.29 0.10 -0.23 -0.24 0.04 0.04 -0.00 0.08 0.04 -0.01 0.06 0.08 0.02 0.20 0.10 -0.03 -0.04 0.11 -0.05 -0.06 0.17 -0.09 -0.15 0.07 0.24 -0.07 -0.35 -0.18 0.12 -0.08 0.06 -0.12 0.02 -0.03 -0.00 -0.01 0.01 -0.00 0.00 0.02 0.01 0.21 0.10 -0.04 -0.20 -0.05 0.02 0.05 0.02 -0.01 -0.04 -0.04 -0.03 0.11 -0.07 -0.06 -0.01 0.13 0.15 -0.04 -0.13 -0.08 -0.10 -0.09 -0.01 -0.04 0.10 0.06 -0.01 -0.02 0.07 -0.08 -0.04 -0.11 0.16 -0.02 -0.02 -0.01 0.07 0.09 0.04 0.08 -0.02 -0.07 0.09 -0.14 0.05 0.01 0.15 0.06 -0.05 -0.07 -0.06 -0.10 0.02 -0.04 -0.03 -0.00 0.00 -0.01 -0.00 -0.15 -0.22 -0.05 -0.05 -0.15 -0.08 -0.15 0.17 0.17 -0.06 0.11 0.08 0.06 0.24 -0.10 -0.07 0.27 -0.18 0.05 0.00 0.13 0.04 0.03 0.16 0.06 0.03 0.13 0.05 0.00 0.04 0.07 -0.03 0.00 0.18 -0.12 -0.12 -0.11 -0.14 0.12 -0.00 -0.06 -0.05 -0.07 -0.11 0.03 0.06 -0.03 -0.01 -0.02 0.03 0.03 0.01 0.02 0.01 -0.13 0.10 0.15 -0.05 -0.12 -0.04 -0.04 0.02 0.00 0.02 0.02 0.02 0.02 -0.12 -0.02 -0.03 -0.01 0.02 0.14 0.00 -0.13 -0.01 -0.00 -0.00 0.09 0.26 0.02 0.00 0.00 -0.00 0.00 0.01 0.00 -0.08 -0.10 -0.00 0.00 -0.07 -0.07 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.01 0.02 -0.00 0.00 0.04 0.02 -0.01 -0.00 0.01 0.01 -0.07 -0.20 0.20 0.44 -0.13 -0.23 0.05 -0.01 0.23 0.44 0.38 0.05 0.00 -0.02 0.01 -0.00 -0.02 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 0.02 0.02 -0.00 0.01 -0.03 0.04 0.04 0.07 0.12 -0.05 -0.03 0.02 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.16 -0.02 0.06 0.02 -0.17 -0.08 0.11 -0.06 -0.01 -0.06 -0.06 -0.06 0.09 0.09 -0.04 0.16 -0.03 -0.19 0.04 0.18 0.13 0.08 0.04 -0.00 -0.03 0.09 0.07 -0.04 -0.04 0.03 -0.01 -0.07 0.02 -0.03 -0.12 -0.08 -0.01 0.24 0.21 -0.05 0.06 -0.04 -0.01 0.06 0.02 0.02 0.00 0.08 0.06 -0.05 -0.05 -0.15 -0.01 -0.02 -0.10 -0.02 0.02 0.02 -0.04 -0.02 -0.01 0.13 0.07 -0.00 0.16 0.13 0.12 0.02 -0.11 -0.08 0.04 0.04 0.00 0.15 -0.04 0.08 0.15 -0.02 0.03 0.01 -0.02 0.08 0.04 0.14 0.08 0.04 0.09 0.10 -0.04 -0.08 0.02 0.02 0.00 0.09 -0.03 -0.08 -0.14 -0.01 -0.07 0.17 -0.08 -0.17 -0.20 -0.38 0.19 0.10 -0.07 -0.04 -0.01 0.02 0.03 0.02 -0.00 0.01 -0.03 0.03 -0.06 -0.04 0.10 -0.06 0.06 -0.09 0.01 -0.07 -0.07 -0.03 -0.05 -0.02 -0.03 -0.04 -0.09 -0.07 0.01 -0.04 -0.05 -0.12 -0.16 0.04 0.04 0.01 -0.04 0.02 0.11 -0.02 0.03 0.10 -0.04 0.10 -0.12 0.34 -0.03 0.24 0.15 -0.02 -0.05 0.05 0.00 -0.08 -0.01 -0.01 0.01 -0.04 -0.03 0.04 0.02 0.12 0.05 -0.00 0.06 0.14 -0.09 0.01 -0.03 -0.01 0.00 -0.06 0.08 0.14 -0.08 -0.09 -0.01 -0.08 0.07 0.16 0.08 -0.01 -0.13 -0.21 0.06 -0.09 -0.23 0.05 -0.00 -0.03 0.06 -0.08 -0.08 -0.19 -0.02 -0.04 0.04 -0.12 0.04 0.12 0.05 -0.09 -0.08 -0.09 -0.02 0.09 0.09 -0.03 0.01 0.33 0.14 -0.23 0.01 -0.15 0.12 0.12 -0.05 -0.05 -0.02 0.04 0.05 0.02 -0.01 0.01 -0.05 -0.00 0.05 0.02 0.15 0.09 0.06 -0.05 0.02 -0.04 -0.04 -0.02 0.00 -0.11 0.07 -0.01 -0.02 -0.06 0.00 -0.15 -0.14 0.06 0.27 -0.08 0.03 -0.07 -0.08 -0.07 -0.13 0.04 -0.06 -0.13 0.02 -0.10 0.13 0.02 0.00 0.11 0.11 0.03 0.09 0.01 0.05 0.07 -0.05 -0.03 -0.03 -0.04 -0.03 -0.02 0.03 0.04 -0.12 0.05 0.04 0.06 -0.05 0.01 -0.02 -0.01 -0.04 -0.20 -0.02 0.16 -0.14 -0.16 -0.07 -0.17 0.11 0.21 0.02 -0.04 0.07 0.26 -0.07 0.06 0.23 -0.08 -0.04 0.04 -0.20 0.07 0.10 0.17 -0.00 0.05 -0.15 0.11 0.01 -0.12 -0.14 0.18 0.18 0.05 0.08 -0.06 0.07 -0.06 0.03 0.13 0.05 -0.11 0.03 -0.04 0.04 0.07 -0.04 -0.03 -0.01 0.03 0.04 0.01 0.00 0.01 0.04 0.01 -0.03 -0.01 -0.11 -0.06 0.06 -0.01 0.05 0.00 0.01 -0.01 0.00 0.07 -0.04 -0.07 0.01 -0.06 0.00 0.11 0.11 -0.13 0.13 -0.06 -0.01 0.06 0.06 -0.10 -0.01 0.04 -0.07 -0.02 -0.06 0.06 -0.09 -0.02 0.06 -0.05 0.02 0.00 0.07 0.15 0.06 -0.04 -0.15 -0.07 -0.02 -0.13 -0.11 0.05 0.08 0.33 -0.13 0.11 -0.03 -0.07 0.05 -0.00 0.01 0.00 0.04 0.15 -0.01 -0.12 0.13 0.14 0.07 0.15 -0.10 -0.17 -0.02 0.03 -0.13 0.15 -0.03 -0.12 0.07 -0.10 -0.06 -0.03 -0.23 -0.02 0.00 -0.10 -0.04 -0.00 -0.12 -0.06 0.08 0.09 -0.14 0.12 0.16 -0.04 0.06 0.03 0.35 -0.11 0.10 -0.22 -0.12 0.10 -0.02 0.06 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.07 0.01 -0.11 -0.04 0.08 -0.13 -0.03 0.04 0.02 0.05 0.04 0.02 -0.07 0.11 -0.15 0.02 0.02 0.01 -0.01 0.02 -0.01 0.14 0.19 -0.05 -0.01 -0.00 -0.01 -0.01 -0.12 0.01 -0.02 -0.11 0.05 0.18 -0.21 0.48 0.03 -0.16 -0.10 0.03 0.05 -0.07 0.02 0.08 0.03 0.01 -0.02 0.05 0.02 -0.05 -0.02 -0.14 -0.02 -0.01 -0.04 -0.11 0.06 -0.01 0.02 0.01 0.02 0.04 0.13 0.03 -0.13 -0.07 0.00 -0.08 0.01 0.04 0.02 0.00 0.11 0.10 -0.03 0.10 0.12 -0.00 0.00 0.05 -0.07 0.10 0.10 0.23 0.02 0.05 -0.06 0.16 -0.02 -0.15 -0.07 0.12 0.10 0.07 0.02 -0.08 -0.14 -0.04 -0.01 -0.24 -0.11 0.16 -0.00 0.11 -0.10 -0.08 0.04 0.03 0.01 -0.03 -0.03 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.04 -0.01 0.01 0.03 -0.01 0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.03 -0.07 0.02 -0.02 -0.06 0.02 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.02 -0.07 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.18 0.47 -0.15 0.18 0.44 -0.13 0.01 -0.03 0.08 -0.05 -0.05 -0.11 -0.02 -0.04 0.06 -0.07 0.00 0.07 0.06 -0.08 -0.07 -0.03 -0.05 0.04 0.23 0.57 -0.17 -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 -0.21 -0.02 0.06 0.00 0.11 0.04 0.01 0.03 0.03 0.03 0.03 0.00 0.22 0.02 -0.02 0.23 0.19 -0.06 0.03 -0.10 -0.11 -0.02 -0.17 0.02 -0.08 -0.12 -0.03 -0.04 0.05 0.00 -0.02 0.03 -0.05 0.01 0.06 0.07 0.09 -0.01 -0.14 -0.09 0.06 0.08 -0.02 -0.03 -0.08 -0.01 0.03 0.00 -0.04 0.04 0.02 0.11 -0.00 0.01 -0.19 -0.12 0.13 0.02 -0.01 -0.01 -0.08 -0.21 -0.12 0.05 -0.10 -0.11 -0.07 -0.28 0.04 0.07 -0.05 -0.00 -0.21 -0.02 0.03 -0.12 -0.03 -0.04 0.01 -0.07 -0.01 -0.01 -0.06 -0.12 0.04 -0.01 0.15 -0.11 0.07 0.17 0.04 -0.06 0.00 0.02 -0.06 0.01 0.06 -0.18 -0.01 -0.06 -0.14 0.06 -0.24 -0.25 0.17 -0.06 0.01 0.01 0.04 -0.05 -0.06 0.01 -0.03 -0.03 0.06 -0.09 -0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 0.06 0.02 0.00 -0.01 -0.10 0.06 0.02 0.01 -0.01 -0.01 -0.07 0.04 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.25 -0.09 0.49 0.39 -0.09 -0.12 -0.21 -0.31 0.31 0.44 0.17 -0.05 -0.00 0.04 -0.01 -0.02 -0.04 0.01 0.00 0.00 0.03 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.01 0.01 -0.01 0.01 0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.10 -0.03 -0.04 -0.10 0.03 -0.01 -0.02 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.02 -0.00 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.00 -0.24 -0.60 0.18 0.24 0.60 -0.18 -0.01 0.03 -0.09 0.06 0.05 0.11 0.02 0.04 -0.06 -0.09 0.01 0.08 0.08 -0.10 -0.08 -0.04 -0.06 0.05 0.02 0.03 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.21 0.07 -0.07 -0.03 -0.01 0.00 -0.03 -0.00 0.03 -0.00 0.00 0.01 0.01 0.01 -0.04 0.02 0.02 0.00 0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.03 -0.06 -0.08 -0.02 -0.00 -0.00 0.03 0.01 0.03 0.02 -0.01 0.02 -0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.02 0.16 0.25 0.22 -0.20 -0.15 0.00 0.01 -0.01 -0.03 0.00 0.01 0.02 0.05 -0.02 -0.02 0.00 -0.00 0.01 0.04 -0.01 0.02 -0.04 0.04 0.00 0.04 0.07 -0.00 0.03 0.07 -0.03 -0.01 -0.03 -0.02 0.03 0.06 -0.03 0.04 0.05 0.03 -0.01 -0.01 0.01 0.00 -0.07 0.16 0.09 0.08 0.12 0.20 0.56 0.33 -0.26 -0.16 0.18 -0.10 -0.05 0.14 -0.09 -0.03 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.03 0.06 0.17 -0.01 -0.00 -0.01 -0.02 0.04 0.12 -0.03 0.03 0.11 0.01 -0.00 0.00 0.01 -0.00 -0.03 0.13 -0.06 -0.02 -0.11 0.01 -0.11 -0.09 0.01 -0.13 0.13 -0.06 -0.07 -0.00 0.01 0.03 -0.02 0.02 0.03 0.03 -0.02 -0.02 -0.01 -0.01 0.03 0.04 0.00 -0.01 -0.03 -0.04 0.03 0.04 0.01 -0.00 0.12 -0.06 -0.04 -0.11 0.01 -0.11 -0.03 -0.16 -0.42 0.05 -0.10 -0.25 0.12 0.00 0.13 0.12 -0.19 -0.32 0.08 -0.11 -0.28 -0.13 0.08 0.05 -0.08 0.11 0.41 0.04 0.02 -0.00 -0.02 -0.03 0.10 0.02 -0.03 -0.01 0.03 -0.02 -0.01 0.02 -0.02 -0.01 -0.02 -0.08 -0.02 0.01 0.03 0.01 0.01 0.00 0.01 0.01 -0.00 0.01 0.01 -0.03 -0.03 0.02 0.02 0.01 -0.15 -0.06 0.10 0.01 -0.00 0.01 0.19 0.15 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.02 0.02 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.01 -0.00 0.00 0.00 -0.48 -0.34 0.04 -0.32 -0.15 0.11 0.45 0.13 -0.37 0.04 0.02 -0.13 -0.01 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 0.02 -0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.03 0.01 0.03 -0.00 -0.03 -0.04 -0.06 0.03 -0.03 0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.06 -0.05 0.05 -0.00 0.01 0.01 0.06 -0.03 0.02 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.03 -0.02 0.01 -0.01 0.08 0.01 0.00 0.06 -0.07 -0.02 -0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.12 0.04 0.00 0.04 -0.03 0.00 -0.00 0.00 0.00 0.02 0.02 -0.01 -0.02 -0.01 0.02 -0.01 -0.02 -0.00 -0.01 -0.01 -0.19 -0.34 0.12 -0.19 -0.37 0.07 -0.01 -0.01 -0.11 0.06 0.01 0.04 0.06 0.03 0.04 0.04 0.03 0.02 -0.04 0.06 0.09 0.09 -0.01 -0.08 0.28 0.65 -0.18 0.10 0.05 -0.06 0.01 -0.02 0.05 -0.02 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 -0.00 0.00 -0.01 0.00 0.00 -0.06 0.04 -0.06 -0.01 0.00 0.02 -0.02 0.01 -0.04 0.12 -0.11 0.12 -0.00 0.03 0.01 0.17 -0.00 0.04 -0.00 -0.01 0.01 -0.02 0.00 -0.00 -0.02 0.00 -0.02 0.03 0.01 -0.01 -0.08 -0.06 0.05 -0.09 -0.00 0.08 -0.06 -0.07 -0.08 -0.04 0.01 -0.00 -0.04 0.00 -0.03 0.08 0.07 -0.01 0.04 0.08 -0.06 0.01 -0.01 -0.00 0.04 0.07 0.06 -0.00 -0.05 -0.02 0.03 -0.02 -0.04 -0.01 -0.03 -0.01 0.00 0.35 -0.06 0.03 0.33 -0.18 -0.01 -0.06 -0.16 0.07 -0.02 -0.01 0.10 0.02 0.15 -0.04 0.10 0.16 0.02 0.02 0.14 0.20 -0.14 -0.13 -0.15 -0.50 0.16 0.17 0.10 -0.11 0.07 0.03 0.07 -0.02 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -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 0.01 0.02 -0.00 -0.01 0.00 0.03 -0.02 -0.00 0.01 0.01 0.03 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.08 0.06 0.09 -0.04 -0.03 -0.12 0.09 -0.04 -0.04 0.06 -0.02 0.06 -0.03 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.02 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.08 0.04 0.12 0.02 -0.01 -0.15 0.01 0.19 0.45 -0.20 0.08 0.06 -0.28 -0.08 -0.43 0.09 -0.17 -0.31 -0.06 0.00 -0.18 -0.29 0.22 0.19 -0.04 0.00 -0.00 0.03 0.01 -0.02 -0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.05 -0.01 0.02 -0.01 0.02 0.01 -0.06 -0.01 -0.05 -0.05 0.01 -0.04 0.07 0.01 -0.04 0.01 0.03 -0.03 -0.02 0.01 0.01 0.00 -0.03 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.05 0.02 -0.01 -0.08 0.02 0.10 0.00 0.01 0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.02 0.02 0.00 -0.00 -0.01 0.00 0.19 -0.07 0.07 -0.01 -0.01 -0.03 -0.10 -0.06 0.03 -0.01 -0.03 0.00 0.09 -0.11 -0.08 0.04 -0.02 -0.03 -0.01 -0.03 0.02 -0.03 -0.06 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.01 -0.01 0.03 -0.04 -0.02 -0.00 0.05 -0.06 -0.09 -0.07 0.01 0.06 0.01 0.04 0.01 -0.40 -0.06 0.37 0.26 0.44 -0.40 0.22 -0.14 -0.06 -0.03 0.07 0.11 -0.03 0.10 0.09 0.00 0.04 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.00 0.06 0.07 0.01 -0.03 -0.03 0.00 -0.05 0.06 -0.07 -0.07 0.05 0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.02 -0.02 0.03 0.03 0.00 0.07 0.02 -0.06 0.00 0.08 -0.10 0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.03 0.00 -0.01 0.01 0.01 -0.05 -0.02 0.03 -0.00 -0.01 -0.10 -0.05 -0.06 0.03 -0.17 0.04 0.04 0.01 0.33 -0.21 -0.05 -0.23 -0.19 -0.13 -0.13 -0.31 0.13 0.39 0.30 -0.28 -0.12 0.16 -0.35 -0.05 0.00 -0.01 -0.02 0.01 0.00 -0.02 -0.01 -0.02 0.02 -0.02 0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.26 0.14 -0.05 -0.07 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.04 -0.00 0.03 -0.13 0.03 0.13 -0.04 0.00 -0.00 0.09 -0.23 -0.23 0.01 0.02 -0.00 0.02 0.05 -0.02 0.12 -0.02 -0.06 0.01 -0.00 -0.02 0.01 -0.02 -0.02 -0.00 -0.02 0.03 -0.00 -0.03 0.00 -0.02 -0.06 0.01 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.12 0.03 0.24 -0.01 -0.08 0.08 0.19 -0.49 -0.21 0.34 -0.00 -0.10 0.02 0.01 -0.03 0.03 0.09 0.00 -0.02 0.04 -0.06 0.04 0.05 0.12 0.00 0.03 -0.09 0.17 -0.01 -0.13 -0.16 0.18 0.15 0.06 0.09 -0.09 -0.00 0.00 0.01 0.05 0.01 -0.03 -0.04 -0.05 0.05 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.03 0.10 -0.04 -0.02 -0.08 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.03 0.02 0.00 0.03 -0.02 -0.05 -0.10 0.04 0.04 0.09 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.00 0.02 0.01 -0.00 0.06 0.14 -0.02 -0.07 -0.12 0.03 -0.08 0.15 -0.34 0.22 0.18 0.49 0.10 0.16 -0.24 -0.25 -0.03 0.12 0.21 -0.24 -0.28 -0.19 -0.08 0.21 0.00 0.00 0.00 0.03 -0.01 -0.03 -0.01 -0.02 0.03 -0.02 0.02 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.01 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.00 0.01 0.00 -0.01 0.01 -0.02 0.01 0.01 0.05 -0.00 -0.11 0.02 -0.03 -0.02 -0.05 -0.08 -0.04 0.01 -0.08 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.02 0.02 -0.01 0.02 -0.02 -0.02 0.11 0.05 0.05 0.08 0.08 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 0.03 0.05 -0.01 -0.03 -0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.06 -0.06 0.12 -0.11 -0.02 0.01 0.06 -0.21 0.03 -0.00 -0.16 -0.33 0.13 -0.04 0.51 -0.16 -0.12 -0.06 0.09 -0.16 -0.30 -0.37 0.12 0.33 -0.00 -0.01 -0.01 0.04 0.01 -0.04 -0.01 -0.03 0.04 -0.02 0.02 0.01 0.00 -0.00 -0.01 0.01 -0.02 -0.01 -0.13 -0.12 0.01 -0.04 0.08 0.05 0.02 0.01 -0.00 -0.02 0.04 0.07 0.10 -0.09 -0.13 -0.08 -0.06 0.06 0.05 0.10 0.03 -0.11 0.05 -0.05 -0.09 0.03 0.07 -0.02 -0.00 0.00 -0.01 -0.02 -0.03 0.25 0.10 -0.06 -0.03 -0.08 0.05 0.04 -0.04 -0.09 0.00 0.03 0.10 0.03 -0.00 0.01 0.03 0.01 0.03 0.03 -0.01 0.01 -0.04 0.04 -0.12 0.07 -0.03 0.01 -0.05 0.01 0.06 0.17 0.12 0.01 0.25 -0.30 -0.24 0.04 -0.07 -0.04 -0.06 -0.04 -0.19 -0.16 0.10 0.15 0.02 0.02 0.12 -0.06 0.01 -0.00 -0.08 -0.04 -0.07 0.00 -0.07 -0.09 0.01 -0.03 -0.10 -0.18 0.10 0.13 0.03 -0.01 0.02 0.09 -0.06 -0.27 0.06 -0.00 0.20 -0.20 0.13 0.04 0.04 -0.05 -0.10 0.07 -0.13 -0.09 0.04 0.05 0.00 0.02 -0.03 -0.02 0.00 -0.01 -0.02 -0.11 0.18 0.21 0.01 0.07 0.05 0.03 0.05 -0.07 -0.02 -0.05 -0.01 -0.00 -0.03 0.01 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.02 0.01 -0.11 -0.04 0.03 -0.03 0.00 0.09 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.03 -0.14 -0.24 0.21 -0.12 -0.02 -0.04 -0.06 -0.03 -0.09 -0.08 -0.01 -0.11 0.09 0.10 -0.01 0.03 0.02 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.02 0.01 0.01 0.03 0.00 0.01 -0.02 0.04 0.00 -0.02 -0.03 0.03 0.03 0.04 0.01 -0.04 0.00 0.00 -0.01 -0.30 -0.30 -0.22 0.26 0.29 0.01 -0.31 0.20 0.05 0.11 -0.07 -0.17 0.16 -0.23 -0.14 -0.02 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.02 -0.02 -0.06 0.01 -0.01 0.03 -0.00 0.03 -0.02 0.01 -0.00 -0.03 0.02 -0.01 0.03 -0.01 0.01 0.03 -0.01 0.01 0.06 0.02 -0.02 0.01 0.01 -0.01 0.02 0.02 0.12 0.07 -0.05 -0.09 -0.04 0.01 -0.00 -0.04 0.01 -0.02 -0.11 0.03 -0.03 -0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.00 -0.02 -0.09 0.03 0.13 0.07 0.05 -0.14 -0.03 0.06 0.06 0.01 0.39 -0.01 0.48 0.51 -0.27 -0.22 -0.02 -0.05 -0.13 0.06 -0.03 -0.04 0.07 0.03 0.10 -0.04 0.07 0.11 0.01 0.00 0.09 0.09 -0.08 -0.07 -0.12 0.04 -0.03 -0.02 -0.03 -0.03 -0.00 -0.01 0.01 -0.04 0.02 0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 0.02 -0.03 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.08 0.01 -0.00 0.01 -0.01 -0.07 0.13 -0.08 -0.02 -0.00 -0.00 0.06 -0.07 0.10 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 -0.01 0.01 0.00 0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.17 0.53 0.14 -0.42 -0.31 0.08 0.33 -0.13 -0.19 -0.35 -0.10 0.07 -0.00 0.08 0.11 -0.06 -0.04 -0.01 -0.01 -0.03 0.02 0.00 0.01 0.00 0.01 -0.01 -0.00 0.02 0.02 0.00 0.00 0.02 0.02 -0.01 -0.02 -0.02 0.01 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 0.02 -0.06 0.01 0.02 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 0.02 -0.05 -0.08 0.10 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.08 -0.06 0.05 0.06 0.08 0.02 0.28 -0.14 -0.41 0.40 0.00 0.59 -0.25 -0.32 -0.11 -0.02 0.01 -0.00 -0.06 -0.03 -0.00 0.01 -0.01 -0.00 -0.05 -0.04 0.03 0.22 0.16 0.01 -0.04 -0.01 -0.11 -0.19 -0.12 -0.07 0.02 -0.02 0.07 0.08 0.02 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.16 0.01 -0.05 -0.03 -0.06 0.05 0.02 -0.01 -0.01 0.03 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 0.01 0.05 0.02 0.02 0.05 0.02 0.45 0.31 0.02 -0.16 -0.22 -0.11 0.01 0.21 0.02 0.11 -0.16 -0.22 0.06 -0.01 0.03 0.14 -0.06 -0.02 0.00 0.01 0.01 -0.03 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.01 0.00 -0.03 0.01 0.02 -0.04 0.05 0.11 0.02 -0.06 -0.09 0.09 0.11 0.14 -0.23 0.07 0.12 0.12 -0.16 -0.13 -0.13 -0.06 -0.03 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.03 -0.00 -0.04 0.04 -0.02 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.05 0.04 -0.02 -0.03 0.01 0.00 0.02 -0.02 0.01 0.01 -0.01 0.03 0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.00 0.01 0.02 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.25 0.02 -0.27 0.31 -0.15 -0.10 0.01 0.01 0.04 0.00 0.01 0.03 0.00 -0.01 0.03 -0.02 0.02 0.03 -0.01 0.01 0.03 -0.01 -0.00 0.01 -0.14 0.28 0.78 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.02 0.01 0.09 0.08 -0.09 -0.05 0.06 -0.00 -0.01 0.01 -0.04 -0.05 -0.01 0.05 -0.00 0.01 0.01 0.06 0.00 0.00 -0.01 -0.02 0.00 -0.00 0.01 0.11 0.02 -0.03 0.03 0.08 -0.07 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.07 -0.04 -0.03 -0.08 -0.06 0.39 0.33 0.05 -0.06 -0.04 -0.01 0.09 -0.03 -0.07 0.09 0.01 -0.07 -0.08 0.02 -0.07 -0.05 0.02 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.02 0.06 0.02 0.13 0.14 -0.17 -0.21 -0.22 0.42 -0.18 -0.20 -0.17 0.24 0.24 0.15 0.16 0.10 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.01 0.04 0.04 0.06 0.09 0.12 -0.01 0.01 -0.06 0.03 0.01 -0.01 -0.02 -0.08 0.03 -0.02 0.02 -0.05 0.02 -0.01 0.01 0.03 0.01 -0.02 -0.04 -0.05 -0.01 0.01 -0.03 -0.08 0.04 0.03 -0.01 -0.00 0.03 -0.01 0.02 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.03 0.01 -0.01 -0.02 0.03 -0.05 -0.06 -0.05 -0.07 -0.34 -0.33 -0.08 0.11 0.09 -0.01 -0.11 0.16 0.09 -0.02 -0.16 -0.07 0.10 -0.02 0.07 0.09 -0.04 -0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.01 -0.03 -0.00 -0.04 -0.02 -0.00 0.01 -0.02 0.01 -0.00 -0.04 0.03 0.03 -0.03 0.01 -0.00 0.17 0.17 -0.01 -0.10 -0.16 -0.01 0.44 -0.24 -0.19 -0.12 0.18 0.26 0.03 0.22 0.16 -0.04 0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.07 0.01 0.00 -0.03 0.01 -0.01 0.01 -0.03 0.01 0.05 -0.01 0.02 0.04 -0.03 0.06 0.00 -0.01 -0.03 -0.01 0.01 0.03 0.07 0.01 -0.03 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.02 -0.01 0.01 0.00 -0.02 0.01 0.02 0.00 0.01 -0.26 -0.27 -0.09 0.39 0.43 0.08 -0.11 0.32 0.09 0.19 -0.41 -0.33 -0.03 0.01 -0.02 -0.07 0.03 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 0.02 0.01 0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.02 -0.02 -0.02 0.02 -0.01 -0.00 -0.05 -0.03 0.02 -0.00 0.01 -0.03 -0.09 0.05 0.03 0.02 -0.03 -0.05 0.00 -0.05 -0.04 0.03 0.00 0.02 0.00 -0.02 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.02 0.07 0.06 -0.05 -0.00 -0.02 -0.01 -0.01 -0.10 0.04 -0.01 0.02 -0.02 -0.02 0.04 -0.02 -0.02 -0.08 -0.03 0.03 0.06 0.03 -0.01 -0.01 0.01 -0.00 0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.01 0.01 0.00 0.02 0.01 -0.01 -0.02 0.04 -0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.23 -0.21 0.03 0.27 0.10 -0.13 0.42 -0.32 -0.40 -0.39 0.19 0.33 0.05 -0.00 0.05 0.00 -0.01 -0.01 0.01 0.01 0.06 0.03 0.02 0.05 0.03 0.01 0.06 0.03 -0.01 -0.03 0.03 -0.03 -0.02 0.06 -0.04 -0.04 0.04 -0.01 0.02 0.00 -0.01 -0.03 0.00 0.01 0.03 0.03 -0.02 -0.01 -0.00 0.00 0.02 -0.00 0.02 0.01 0.02 0.01 0.01 -0.00 -0.01 -0.01 -0.02 -0.00 -0.01 -0.04 0.02 -0.02 -0.08 0.02 0.04 0.08 -0.04 0.04 -0.01 -0.01 -0.05 -0.03 0.02 -0.01 -0.00 -0.01 0.04 0.09 0.03 0.21 0.10 -0.09 -0.17 0.02 -0.00 -0.01 0.01 0.07 -0.04 0.01 -0.00 0.01 0.04 -0.01 0.00 -0.03 -0.01 -0.07 -0.03 0.03 0.05 -0.10 0.04 -0.02 0.02 -0.04 0.02 0.03 0.00 0.03 -0.15 -0.14 -0.01 0.26 0.17 -0.05 0.26 -0.16 -0.24 -0.21 0.08 0.17 -0.24 0.03 -0.21 -0.17 0.09 0.05 -0.02 -0.05 -0.17 -0.02 -0.05 -0.13 -0.06 0.00 -0.14 -0.09 0.03 0.10 -0.08 0.08 0.06 -0.15 0.09 0.12 -0.10 0.02 -0.06 0.00 0.10 0.16 -0.08 -0.09 -0.20 -0.16 0.10 0.06 0.02 -0.03 -0.09 0.02 -0.09 -0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.01 -0.03 -0.01 0.00 -0.00 0.04 -0.02 -0.00 -0.01 0.00 0.03 -0.04 -0.07 0.00 0.00 0.01 0.12 -0.02 0.07 -0.12 0.05 0.01 0.01 0.00 -0.00 -0.01 -0.04 0.03 -0.01 0.02 0.05 -0.01 0.02 0.04 -0.04 0.01 -0.02 0.04 -0.02 0.01 -0.00 0.00 0.01 -0.01 0.03 -0.01 -0.02 0.00 -0.01 0.01 0.01 0.01 0.05 0.05 0.01 0.03 -0.01 -0.03 0.01 -0.01 -0.01 -0.47 0.07 -0.38 0.53 -0.24 -0.09 -0.01 -0.10 -0.15 0.07 -0.04 -0.07 0.01 0.02 0.03 0.02 -0.10 -0.14 -0.02 -0.01 -0.13 0.00 0.03 0.01 0.04 -0.09 -0.23 -0.03 -0.09 -0.11 0.06 0.07 0.13 0.08 -0.06 -0.03 -0.00 0.01 0.05 -0.01 0.05 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 -0.04 0.03 -0.06 -0.04 0.01 0.00 0.08 -0.07 -0.01 -0.01 0.00 0.03 -0.02 0.02 -0.00 0.00 0.01 -0.01 0.02 0.05 0.10 -0.04 -0.02 0.02 0.00 -0.00 -0.00 -0.05 0.05 0.01 -0.00 0.01 -0.00 -0.01 -0.03 0.00 -0.01 -0.02 -0.03 0.01 0.01 -0.03 0.01 -0.02 -0.04 0.05 -0.01 -0.05 0.00 -0.04 0.05 0.04 0.02 0.09 0.10 0.02 0.06 -0.01 -0.06 0.03 -0.02 -0.02 0.00 -0.01 0.01 -0.30 0.13 0.05 -0.00 0.00 0.00 -0.04 0.02 0.01 -0.03 -0.04 -0.01 -0.01 0.07 0.09 0.01 0.01 0.09 -0.02 0.00 0.01 -0.06 0.05 0.08 -0.20 -0.39 -0.34 0.24 0.30 0.41 0.22 -0.16 -0.08 -0.00 0.01 0.14 -0.02 0.13 0.09 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.04 0.02 -0.04 0.00 -0.00 -0.00 -0.20 -0.09 0.02 0.34 0.04 0.02 -0.02 -0.02 0.01 -0.20 0.05 -0.09 0.00 0.01 0.02 -0.14 0.05 -0.04 -0.08 0.04 0.02 0.01 -0.01 0.00 -0.03 -0.03 0.03 0.07 -0.03 -0.02 0.00 0.02 0.06 0.04 -0.01 0.02 0.03 -0.02 -0.01 0.05 -0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.03 0.03 -0.01 0.25 0.28 0.04 0.14 -0.02 -0.14 0.02 -0.01 0.01 0.39 -0.07 0.28 0.43 -0.19 -0.04 0.00 0.11 0.11 -0.11 0.05 0.06 -0.04 -0.03 -0.04 -0.01 -0.06 -0.06 -0.03 0.01 -0.06 0.02 0.01 -0.02 0.05 0.00 0.07 -0.01 -0.02 0.00 0.06 0.08 0.04 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 0.01 -0.02 -0.01 0.01 0.06 -0.01 0.00 -0.00 0.00 0.00 -0.09 0.10 0.26 0.00 0.00 0.00 0.20 -0.11 -0.12 -0.19 0.02 -0.19 0.00 -0.00 0.00 0.01 0.03 -0.01 -0.17 0.01 -0.17 0.21 -0.09 -0.04 -0.04 0.02 0.02 0.05 -0.01 0.03 -0.02 0.06 0.20 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.29 -0.02 0.25 -0.17 0.09 0.06 0.00 -0.10 -0.06 0.18 -0.04 -0.01 0.12 0.05 0.17 -0.07 -0.13 -0.09 -0.13 0.09 -0.16 -0.13 0.14 0.09 0.05 -0.08 -0.17 -0.16 -0.22 -0.13 0.12 0.16 0.15 0.06 -0.05 -0.02 0.01 -0.01 0.04 0.00 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.03 -0.02 0.02 0.04 0.04 -0.00 0.01 -0.16 0.13 0.02 0.02 -0.01 -0.01 0.02 -0.05 0.01 -0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.06 0.21 -0.13 0.02 -0.01 0.02 -0.04 0.02 0.02 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.02 -0.01 -0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.02 -0.09 -0.08 -0.03 -0.09 -0.11 -0.03 -0.08 0.03 0.08 -0.09 0.05 0.07 -0.01 0.00 -0.02 0.18 -0.08 -0.03 -0.00 0.02 0.03 -0.02 0.01 0.01 0.00 -0.01 0.00 -0.04 -0.03 -0.01 -0.02 0.03 -0.01 -0.00 -0.02 0.01 0.02 -0.01 -0.03 -0.42 -0.56 -0.27 0.19 0.29 0.20 0.08 -0.09 -0.01 0.05 -0.05 0.07 0.04 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.03 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.02 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.09 -0.10 -0.03 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 0.01 -0.01 -0.01 0.03 -0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.03 0.04 0.01 0.05 0.06 0.00 -0.05 0.07 0.02 0.00 -0.01 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.37 0.45 0.26 0.35 0.57 0.29 -0.04 0.02 -0.00 -0.04 0.06 0.03 -0.03 0.04 0.04 -0.03 -0.03 0.01 0.00 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.06 -0.01 -0.06 -0.01 -0.00 0.01 -0.11 -0.04 0.03 0.00 -0.00 0.00 0.09 -0.01 -0.04 -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 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.22 0.25 0.09 0.47 0.42 0.05 -0.17 0.21 0.20 -0.38 0.26 0.33 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.04 -0.03 -0.01 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.00 0.00 0.03 0.04 0.02 0.02 0.04 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.01 0.05 0.02 0.03 -0.03 0.07 0.06 -0.01 -0.00 -0.00 -0.00 0.09 -0.03 -0.07 0.01 -0.00 0.00 0.00 0.00 0.01 0.13 0.02 -0.04 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.31 -0.27 0.07 -0.31 -0.19 -0.01 -0.34 0.19 0.37 -0.41 0.22 0.29 -0.02 0.00 -0.01 -0.02 0.01 0.00 -0.00 -0.03 0.08 0.06 0.04 0.06 0.03 -0.01 0.06 -0.04 0.00 0.06 -0.02 0.06 0.07 -0.07 -0.01 0.04 -0.00 0.00 0.00 0.03 0.04 0.02 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.01 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 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.09 -0.05 -0.08 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.03 -0.00 0.03 0.02 0.00 0.04 -0.02 -0.04 0.05 -0.02 -0.03 0.00 -0.00 0.01 0.04 -0.02 -0.01 -0.01 -0.00 0.08 0.02 0.05 0.07 0.03 -0.03 0.07 -0.42 -0.09 0.42 -0.29 0.51 0.27 -0.37 0.04 0.20 0.01 0.00 0.01 0.03 0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.01 -0.13 -0.01 0.01 0.02 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.04 0.02 0.04 0.06 0.01 0.02 -0.00 -0.02 0.02 -0.00 -0.01 -0.01 -0.00 -0.02 0.02 -0.01 0.00 -0.04 -0.10 0.53 0.24 0.33 0.46 0.18 -0.15 0.44 0.06 0.01 -0.06 0.03 -0.07 -0.05 0.06 0.01 -0.03 -0.00 -0.00 -0.01 -0.02 -0.04 -0.03 -0.06 -0.07 -0.07 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 0.02 -0.02 0.01 0.01 -0.00 0.13 -0.04 0.03 0.00 0.00 -0.00 -0.09 0.06 0.08 -0.06 -0.01 -0.12 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.05 -0.01 0.01 0.04 0.05 -0.03 -0.02 0.02 0.00 0.07 0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.03 -0.00 -0.04 -0.05 -0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.00 0.23 -0.04 0.18 0.22 -0.09 -0.02 -0.03 0.26 -0.15 -0.41 0.11 0.06 -0.04 -0.15 0.11 -0.23 -0.16 -0.00 -0.27 0.08 -0.43 0.25 0.16 -0.16 0.03 -0.00 0.04 0.06 -0.01 -0.03 -0.02 0.01 -0.06 0.02 -0.04 0.02 0.01 -0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.00 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 -0.01 -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 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 -0.03 0.02 -0.06 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.02 0.05 0.03 -0.01 -0.00 -0.00 0.05 0.02 0.01 -0.01 0.01 0.04 -0.03 0.00 -0.05 0.01 0.06 -0.03 0.00 -0.00 0.00 -0.34 0.09 0.24 0.04 -0.23 0.34 -0.29 0.43 -0.14 -0.08 0.14 0.07 -0.07 0.36 0.41 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.01 0.00 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 0.02 -0.00 0.01 -0.02 0.01 0.01 0.01 -0.04 0.01 0.00 -0.02 -0.05 -0.01 -0.00 0.03 -0.00 -0.01 -0.01 0.00 -0.00 0.03 -0.02 0.02 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.05 -0.10 0.06 0.04 0.03 -0.20 0.11 0.28 -0.09 -0.06 -0.03 0.09 -0.17 -0.04 0.11 0.34 -0.16 -0.03 -0.40 0.15 0.43 -0.26 -0.03 0.05 0.15 0.19 -0.08 -0.15 -0.02 0.14 -0.20 -0.06 0.13 -0.06 0.04 -0.05 0.04 0.08 0.12 0.10 -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 -0.02 -0.00 0.00 0.00 0.01 -0.00 0.02 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.01 0.02 -0.01 0.01 -0.02 0.00 -0.00 0.01 0.00 0.02 0.00 -0.02 -0.05 0.02 -0.00 -0.05 -0.00 0.04 0.01 0.00 0.00 0.03 -0.02 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 0.07 -0.10 0.06 0.05 -0.00 -0.08 0.14 0.22 -0.09 -0.07 0.06 0.13 -0.13 -0.18 -0.12 -0.03 -0.15 0.08 -0.18 0.19 -0.04 -0.10 -0.03 0.06 0.15 -0.31 0.16 0.28 0.07 -0.20 0.37 0.14 -0.30 0.13 -0.04 0.05 -0.05 -0.10 -0.26 -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 -0.01 0.01 0.03 0.00 -0.00 -0.00 -0.02 -0.01 -0.04 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.01 0.01 -0.03 0.01 -0.02 0.00 -0.02 0.00 -0.01 -0.04 -0.01 -0.01 0.02 0.05 0.01 -0.00 -0.02 -0.02 0.03 0.02 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.09 0.00 -0.13 0.11 -0.06 -0.06 -0.07 0.27 0.03 -0.14 -0.01 -0.04 0.20 0.07 0.10 0.22 0.29 0.38 0.06 -0.14 -0.10 -0.16 0.46 -0.09 0.03 -0.07 -0.19 -0.13 0.09 0.13 0.03 -0.10 0.16 0.16 -0.12 0.01 0.06 -0.12 -0.08 0.06 -0.11 -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 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.04 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 -0.02 0.00 -0.02 -0.00 0.01 0.01 -0.16 0.48 0.29 0.04 -0.20 -0.26 0.53 0.38 -0.04 -0.07 -0.09 -0.11 -0.02 0.04 0.02 0.05 -0.13 0.03 -0.01 0.01 0.02 0.13 -0.05 -0.10 -0.00 0.11 -0.12 -0.08 0.02 0.02 -0.02 0.07 0.07 -0.02 0.03 0.04 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 -0.00 -0.00 -0.02 0.01 0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.04 0.03 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 0.01 -0.02 0.00 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.02 0.04 0.00 0.01 0.02 0.05 -0.01 -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.08 0.00 -0.10 0.03 -0.02 -0.04 0.02 -0.05 -0.03 -0.01 0.03 0.04 -0.06 -0.05 0.02 -0.04 0.02 0.08 -0.06 0.01 -0.09 0.06 0.08 -0.07 0.02 -0.05 -0.14 0.03 -0.07 -0.07 -0.02 0.02 -0.06 -0.37 -0.27 0.29 -0.22 0.53 0.36 -0.31 -0.15 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 0.01 0.02 -0.02 -0.06 -0.00 -0.00 0.00 0.06 -0.00 0.08 -0.09 0.03 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 -0.08 0.03 -0.02 0.05 -0.01 0.04 0.00 -0.01 -0.02 0.01 -0.03 -0.04 0.03 -0.04 -0.09 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 0.01 -0.13 0.09 -0.09 -0.04 -0.00 0.03 -0.01 0.02 0.02 0.02 0.16 0.00 0.23 -0.10 0.07 0.10 -0.04 0.16 -0.12 -0.21 0.04 0.00 0.06 -0.04 0.12 0.33 0.23 0.10 0.23 -0.17 0.17 -0.29 0.18 0.10 -0.05 0.12 0.35 -0.02 -0.01 0.00 -0.01 -0.02 0.01 -0.17 -0.14 0.15 -0.04 0.17 0.21 -0.04 -0.07 -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 -0.02 0.01 -0.01 0.01 -0.01 -0.02 0.07 -0.02 0.03 0.01 0.02 -0.00 -0.06 0.04 0.04 -0.02 -0.02 -0.08 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.05 -0.05 0.03 0.03 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.04 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.24 -0.15 0.18 0.08 0.00 -0.20 0.11 -0.15 -0.14 -0.11 0.16 -0.03 0.12 0.24 -0.11 -0.05 0.05 -0.25 0.22 0.39 -0.13 -0.09 -0.07 0.14 -0.33 0.19 0.11 -0.00 0.15 -0.09 0.18 -0.24 0.06 0.14 0.05 -0.03 -0.03 -0.01 0.01 0.01 0.01 -0.00 0.02 -0.06 -0.04 0.05 -0.00 0.04 0.08 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.04 0.02 -0.04 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.02 0.01 0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.05 -0.05 -0.04 -0.03 0.03 -0.01 0.04 -0.06 -0.01 0.00 -0.01 -0.02 -0.04 0.07 0.08 0.00 -0.05 0.05 -0.29 -0.10 0.16 0.35 -0.25 0.58 0.55 0.11 -0.13 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.02 0.02 0.04 0.03 -0.01 0.02 -0.03 -0.05 0.00 -0.03 0.02 0.01 0.00 -0.01 -0.03 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 -0.03 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.39 0.23 -0.30 -0.13 -0.01 0.44 -0.25 0.34 0.31 0.24 0.05 -0.01 0.03 0.11 -0.05 -0.03 0.03 -0.14 0.13 0.21 -0.06 -0.03 -0.03 0.07 -0.16 0.04 0.02 -0.00 0.03 -0.02 0.03 -0.05 0.02 0.03 0.03 -0.02 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.03 -0.03 -0.05 -0.00 -0.00 -0.00 -0.03 -0.05 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.53 -0.34 0.37 0.18 0.01 0.36 -0.26 0.33 0.26 0.18 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.04 -0.05 -0.07 0.01 0.00 -0.00 -0.02 0.03 0.03 0.02 0.01 0.02 -0.02 0.01 -0.02 0.01 0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.02 -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 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.11 -0.11 -0.25 -0.00 0.00 0.00 -0.19 0.12 0.15 -0.14 0.10 0.17 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.07 -0.06 -0.11 0.27 -0.16 -0.17 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.13 0.13 0.28 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 0.08 -0.06 -0.12 -0.44 0.18 0.02 0.01 -0.02 0.18 0.11 -0.05 -0.04 -0.02 0.06 -0.19 0.06 0.05 0.04 0.04 -0.04 -0.01 -0.01 0.04 -0.03 -0.02 -0.11 -0.39 -0.02 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 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 -0.01 -0.00 0.00 0.00 0.08 0.01 0.17 0.00 -0.00 -0.00 -0.18 0.03 -0.15 -0.23 0.04 -0.17 0.00 0.00 0.00 0.03 0.01 0.01 0.25 -0.02 0.27 0.21 -0.06 0.06 0.01 0.00 0.02 0.02 -0.00 0.01 -0.11 -0.02 -0.20 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.38 0.05 -0.35 -0.23 0.14 0.19 0.03 -0.07 0.09 0.08 0.00 0.04 -0.06 0.00 -0.07 0.14 0.00 -0.12 0.10 -0.07 0.05 -0.17 0.04 0.12 -0.19 0.12 0.15 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.06 -0.03 -0.43 0.02 -0.21 -0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.06 0.01 -0.01 -0.00 0.01 0.01 -0.01 0.00 -0.03 0.00 -0.01 -0.01 0.01 -0.00 0.02 0.02 0.00 0.02 0.02 0.09 0.05 0.69 -0.01 0.32 -0.01 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.09 0.03 -0.11 -0.03 -0.02 0.00 0.02 0.00 0.01 0.01 0.03 -0.00 0.02 0.00 -0.00 -0.01 0.00 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.02 -0.02 -0.02 0.02 -0.00 0.02 -0.03 -0.01 0.01 -0.01 -0.01 0.24 0.19 0.08 -0.08 -0.11 0.01 -0.05 0.01 0.01 0.04 -0.02 0.05 0.04 0.01 0.00 0.01 -0.03 -0.02 0.01 -0.45 -0.21 0.06 -0.01 0.03 0.00 -0.00 -0.00 0.02 -0.05 -0.05 0.01 -0.00 0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.74 0.37 -0.10 0.01 -0.04 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 0.01 -0.01 0.00 0.00 0.02 -0.02 0.04 0.02 0.11 0.02 -0.04 0.00 -0.03 -0.00 0.04 0.06 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.05 -0.00 -0.05 0.04 -0.01 0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -0.01 0.01 0.02 -0.00 0.02 0.00 -0.01 0.02 -0.03 0.01 0.04 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.03 -0.02 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 -0.02 0.04 -0.03 0.02 -0.01 -0.01 -0.11 -0.13 -0.25 0.35 0.26 -0.12 0.21 -0.57 0.57 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.06 -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 -0.01 -0.00 -0.00 0.00 0.03 -0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.33 -0.60 0.64 -0.26 0.14 0.09 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.02 -0.05 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.29 -0.08 -0.00 0.12 0.72 -0.48 0.20 -0.29 -0.14 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 0.02 -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 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 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 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.00 0.01 -0.02 0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.13 -0.24 0.12 0.57 0.52 -0.23 -0.28 -0.15 -0.40 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.07 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.30 0.34 -0.01 0.19 -0.28 0.81 -0.01 -0.01 -0.01 -0.02 0.07 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.04 -0.04 0.02 0.02 0.01 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.06 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.11 0.13 -0.00 0.01 -0.01 0.02 -0.27 -0.09 -0.21 0.17 -0.61 0.66 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.06 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 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.08 -0.11 -0.16 0.66 0.47 -0.19 -0.13 0.34 -0.35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.08 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.00 -0.01 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.02 -0.01 -0.02 -0.00 -0.00 0.00 0.44 0.09 0.02 0.06 0.37 -0.26 -0.41 0.55 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 0.01 -0.01 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.06 -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 -0.01 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 0.00 -0.00 0.00 0.00 -0.14 0.19 -0.11 0.40 0.36 -0.18 0.41 0.21 0.63 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.07 0.03 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.57 0.64 0.01 -0.08 0.13 -0.40 0.20 0.07 0.15 -0.01 0.04 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.03 0.04 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.08 0.05 0.01 0.00 0.00 0.00 0.02 -0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.09 -0.19 0.20 0.81 -0.39 -0.30 -0.02 -0.02 -0.04 -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 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.04 -0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 0.04 -0.02 -0.02 0.34 0.42 0.76 0.24 0.18 -0.09 0.02 -0.11 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 0.00 -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 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.02 0.01 0.02 0.00 -0.01 0.01 -0.02 0.02 0.03 0.00 -0.00 -0.00 0.82 0.20 0.04 -0.01 0.05 -0.03 0.27 -0.40 -0.21 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.06 -0.00 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.11 -0.12 -0.00 0.03 -0.05 0.14 0.70 0.26 0.51 0.05 -0.24 0.25 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 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 -0.01 0.00 -0.00 -0.00 0.05 -0.06 0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 0.01 0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.43 0.73 -0.36 0.08 0.05 -0.02 -0.19 -0.11 -0.28 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 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 0.03 -0.02 -0.04 0.01 0.01 0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 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 -0.39 0.29 0.43 -0.15 -0.07 -0.43 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.03 0.02 -0.02 0.03 -0.02 0.00 -0.00 0.00 -0.02 -0.01 -0.03 0.55 -0.17 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 -0.00 0.00 -0.00 -0.00 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 -0.04 -0.02 -0.01 -0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.39 0.28 0.43 0.24 0.11 0.70 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 0.01 -0.03 0.01 0.00 0.00 -0.00 0.02 0.01 0.03 -0.11 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 0.03 -0.01 -0.01 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.07 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.23 -0.17 -0.27 0.15 0.07 0.44 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 0.01 0.01 0.01 0.72 -0.22 0.21 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 8 8 8 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 8 8 8 8 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 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 278.12666 3920.67334 5667.04440 6515.45704 0.99998 0.00552 0.00264 -0.00566 0.99859 0.05278 -0.00234 -0.05279 0.9986 asymmetric 1 0.02209 0.01528 0.01329 0.46031 0.31846 0.27699 814715.1 53.75 79.20 92.22 112.72 137.61 145.93 148.48 160.56 196.62 208.70 232.10 269.76 287.51 296.28 323.93 326.57 349.61 395.68 456.86 509.43 588.77 606.18 625.97 654.28 728.37 743.05 758.65 804.14 827.91 856.05 859.38 991.92 1020.61 1078.65 1094.08 1104.19 1108.98 1126.93 1262.43 1294.46 1302.93 1327.16 1344.58 1410.10 1425.15 1431.61 1459.45 1474.91 1510.88 1514.01 1521.76 1525.95 1578.29 1603.87 1624.54 1636.34 1700.32 1727.34 1728.57 1735.24 1755.56 1772.36 1815.31 1826.15 1843.05 1862.30 1881.36 1898.73 1942.06 1989.33 2000.81 2026.65 2036.58 2050.18 2101.20 2119.54 2136.20 2139.10 2143.51 2151.90 2161.92 2169.13 2174.46 2177.13 2179.07 2197.78 2343.37 2345.12 2504.10 2664.70 4302.20 4343.38 4352.85 4372.13 4374.65 4391.50 4406.52 4439.45 4454.49 4461.72 4468.50 4490.53 4493.90 4503.37 4531.25 4542.71 4556.20 4579.86 0.310309 0.329763 0.330707 0.262479 -954.705793 -954.686338 -954.685394 -954.753622 206.929 72.433 143.599 0.000 0.000 0.000 0.889 2.981 42.767 0.889 2.981 33.337 205.152 66.472 67.495 1 0.594 1.982 5.394 2 0.596 1.976 4.627 3 0.597 1.971 4.327 4 0.600 1.964 3.932 5 0.603 1.952 3.541 6 0.604 1.948 3.427 7 0.605 1.947 3.393 8 0.607 1.940 3.241 9 0.614 1.917 2.850 10 0.616 1.908 2.736 11 0.622 1.890 2.534 12 0.632 1.857 2.252 13 0.638 1.840 2.135 14 0.640 1.831 2.079 15 0.650 1.803 1.917 16 0.651 1.800 1.903 17 0.659 1.774 1.781 18 0.677 1.720 1.565 19 0.704 1.640 1.323 20 0.730 1.567 1.148 21 0.774 1.450 0.929 22 0.784 1.424 0.887 23 0.796 1.394 0.842 24 0.813 1.350 0.782 25 0.861 1.236 0.643 26 0.871 1.214 0.618 27 0.882 1.190 0.593 28 0.914 1.120 0.526 29 0.932 1.084 0.494 30 0.953 1.042 0.458 31 0.955 1.038 0.454 0.100022e+23 22.000095 50.657091 0.127380e+08 7.105101 16.360099 0.100000e+01 0.000000 0.000000 0.182313e+09 8.260818 19.021236 0.430702e+07 6.634177 15.275756 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8196 -4.0789 -1.4072 5.1544 -124.6389 -109.8472 -116.8524 7.1979 2.0259 2.6609 -7.5260 7.2656 0.2604 7.1979 2.0259 2.6609 17.4493 14.8952 5.8414 -37.0753 -48.1578 -11.2305 20.3959 -0.3728 -7.3237 -1.1631 -3073.6963 -1803.6214 -1312.0703 31.2675 77.6660 56.0215 11.9698 -9.0489 5.3999 -798.2519 -737.5701 -523.9669 16.8551 -14.4170 30.2111 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -955.0161014 4.48E-9 3.854E-6 0.3103086 0.3297631 -954.6863383 -954.6853941 -954.7536224 -7.5099481,4.7780092,2.7319389,0.3508552,1.538358,-4.3872128 C01 [X(C14H18N2O4)] -1.5570183 -0.7035324 1.0922981 -0.6183207 0.412421 -0.0153204 0.35547 -1.1635298 0.421431 0.0473751 0.4104195 -0.5899837 -0.631383 -0.014177 0.2799569 -0.06222 -0.8009314 0.4534605 0.3220889 0.3530855 -0.9448495 -1.1198437 -0.219543 -0.4448656 0.0263117 -0.603864 0.0803781 -0.4281517 -0.1052351 -0.5147034 -0.6249582 -0.1209308 0.1950131 -0.0926992 -0.5997816 0.1009792 0.205568 0.2405371 -0.8228581 -0.9490155 0.0828431 0.2681381 -0.0834616 -0.163969 0.0701367 0.1289476 -0.0249537 -0.4309492 -0.3924798 -0.302853 -0.1635446 -0.5492682 -0.5037066 -0.1174484 -0.1075401 -0.1702885 -0.3711355 0.1414362 0.1232028 0.0528102 0.1595758 0.1419345 -0.1509385 0.0635559 -0.1205754 0.3339974 0.6417081 0.0256885 0.0811565 -0.031851 -0.0990644 -0.050075 0.1843525 -0.0291986 0.0172287 0.3389263 0.1678659 -0.0869773 0.0273487 0.5129014 -0.1368191 -0.0069228 -0.1987732 0.4775005 0.0020925 0.0164482 0.1215167 0.0420443 -0.0557599 0.078529 0.0271717 0.0319806 0.1666019 0.0955371 -0.0482412 -0.2365043 -0.0726857 0.0062473 0.0531036 -0.1667675 0.0473453 0.1134276 1.3916176 -0.6145687 -0.4739192 -0.3549674 1.4774916 -0.6927659 -0.6610501 -0.4616365 1.2966508 1.1930884 0.4755951 0.5801549 0.6035294 1.0669345 0.1251425 0.6948987 0.2227469 0.4619306 -0.0779682 -0.0298474 -0.1843448 -0.0075241 -0.1463065 0.0168712 -0.0771774 0.0122309 -0.1012406 -0.1361186 0.0260956 0.2029398 -0.0059344 -0.1413661 0.0002247 0.0515397 0.0076766 0.0143991 0.0721539 -0.0047382 -0.0766391 -0.0035001 0.1007057 -0.0760871 -0.027382 -0.0103969 -0.0058658 -0.0385842 0.0053916 0.1254005 0.0045474 0.0504233 -0.0665275 0.0534915 -0.0144742 0.0747329 0.096108 -0.0102448 -0.0035671 -0.0119969 -0.1091026 0.023797 0.0195014 0.0251805 0.0950054 0.2616012 0.0829389 0.0763641 0.1119572 0.3159466 -0.0539307 -0.0541003 -0.1258384 0.6273643 0.5451832 0.2174379 -0.2588432 0.1220359 0.3420526 -0.0296357 -0.1930552 -0.0700405 0.4048362 -0.056123 -0.0694 0.0851601 -0.0538704 0.0526233 0.0150507 0.0186421 0.022183 0.0177807 0.0427016 -0.0080355 -0.0474745 -0.0312827 0.0020214 -0.0705372 0.0017614 -0.004759 -0.07002 -0.0106036 0.0681986 -0.0686209 0.0204179 0.0134901 0.0322384 -0.0551128 0.0736186 -0.0195716 0.004102 -0.1157914 0.0022384 -0.0315345 -0.0918721 -0.006406 -0.0231224 -0.0631099 -0.0090089 -0.0078378 0.0125045 0.0647632 0.0142087 0.1250252 -0.0217558 0.0956178 -0.023722 -0.0450228 0.0418784 -0.0047861 -0.0336271 0.0028923 0.1220244 -0.0226815 -0.0673989 -0.0248858 -0.0850209 -0.0366539 0.0650526 -0.0629545 0.0693677 0.0140661 0.0342411 -0.0497584 -0.0097547 0.0179694 0.0538274 -0.0477441 -0.0579155 -0.0497654 -0.0961932 -0.0649509 -0.0526405 -0.0114717 -0.0010097 -0.0535785 -0.032437 0.1254444 -0.0406665 0.0639382 0.0556278 0.0403862 0.0139954 -0.0272091 0.0182499 -0.0461459 0.039505 -0.0616806 0.0568244 -0.0048849 0.0407028 -0.0273026 0.0350373 0.0379393 0.0507598 0.0623242 0.0723404 -0.0804513 -0.0095102 0.0552415 0.0227639 0.0246262 -0.0113656 0.0203924 -0.1261093 0.0172401 0.0774044 0.0434968 -0.0386553 0.0079566 -0.1022663 -0.1092878 0.0050091 -0.0298368 0.0068395 0.1289971 -0.0064898 -0.0301469 -0.0070468 0.0616109 -0.0246839 -0.1074334 -0.0972902 -0.0591654 -0.0675964 -0.0426584 -0.0042367 0.0050162 -0.0151182 -0.0656381 0.0290618 0.0792419 0.0189348 0.0707235 0.0297325 0.056789 0.0295297 -0.0113637 0.036438 0.0118077 -0.0537241 0.0020078 0.0750321 0.0313767 0.0039465 0.0642178 -0.1134287 0.0076206 0.005674 0.0412122 0.058004 0.0012941 -0.0226874 0.0013084 0.0234919 0.0328784 -0.0577652 -0.1074713 0.0387385 -0.1309994 -0.0946071 -0.0190275 -0.0696675 -0.1105124 0.0070473 209.0675743|-4.7020406|162.8652084|-0.0306793|-2.5482211|189.3373615 0.000004580 -0.000007494 -0.000003784 0.000001737 -0.000002856 0.000000798 0.000004360 0.000003376 0.000003360 -0.000002133 -0.000010563 -0.000006290 0.000009618 0.000004086 -0.000005865 0.000001198 -0.000005113 0.000001182 -0.000000472 0.000002721 -0.000002714 0.000005243 0.000002780 -0.000001552 0.000000802 -0.000007065 0.000004349 -0.000002985 0.000000840 -0.000000139 0.000003520 -0.000000357 0.000003086 -0.000012432 0.000015698 0.000007566 -0.000009299 -0.000005671 -0.000005084 0.000001752 0.000000306 0.000001657 -0.000004710 -0.000001384 -0.000000189 0.000000083 0.000000613 0.000001513 0.000000775 0.000002665 -0.000000940 -0.000000604 -0.000001713 -0.000005028 -0.000002633 0.000003349 0.000013782 0.000006889 0.000007260 -0.000002901 -0.000000433 -0.000001533 -0.000000474 -0.000000616 -0.000000367 -0.000001333 0.000000069 0.000000801 0.000000859 0.000001296 0.000000755 -0.000000026 -0.000001792 -0.000000660 -0.000001126 -0.000000027 -0.000000710 -0.000001283 -0.000000550 -0.000000408 -0.000000320 -0.000000343 -0.000001643 0.000000985 -0.000000581 -0.000001363 -0.000000901 0.000000304 0.000001084 0.000000099 0.000000045 -0.000001454 -0.000002188 0.000001533 0.000000550 -0.000000437 -0.000000439 0.000000105 -0.000001018 -0.000001164 -0.000000845 -0.000000145 0.000000538 0.000003158 0.000001159 0.000000102 0.000003586 0.000000827 -0.000002720 -0.000001443 0.000001180 -0.000000511 -0.000001090 0.000001335 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6206,-2.4545,-.1414;2.3083,-.6316,-1.4431;2.0252,.9367,1.3109;.1716,2.7267,-.8757;.8129,-1.2083,.2509;.1939,.0337,.3032;.9425,-2.029,1.457;-1.2235,.064,.0474;1.8859,-3.1082,.9188;-2.1029,.2247,1.1326;-1.6886,-.0949,-1.2687;1.9572,-1.3402,-.5432;.9413,1.1001,.784;-3.4765,.2499,.8706;-3.068,-.0727,-1.4821;-1.6126,.3902,2.5522;-.7383,-.2916,-2.4171;-3.9564,.1031,-.4253;.36,2.4937,.5036;1.3953,2.8045,-1.6117;-.0231,-2.4307,1.7661;1.3924,-1.4483,2.2674;2.6026,-3.4702,1.6536;1.3379,-3.9493,.4865;-4.1705,.377,1.6945;-3.446,-.1844,-2.4924;-.7294,-.2141,2.7604;-1.3426,1.4296,2.7682;-2.3931,.1075,3.2607;.1101,.3867,-2.3505;-.3267,-1.3052,-2.4139;-1.2476,-.1363,-3.3695;-5.0242,.1232,-.6128;1.0627,3.2086,.9481;-.6178,2.6145,.9712;1.1186,3.0383,-2.6396;1.943,1.8564,-1.5901;2.0365,3.6038,-1.218; Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18N2O4)] 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 0 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6206,-2.4545,-.1414;2.3083,-.6316,-1.4431;2.0252,.9367,1.3109;.1716,2.7267,-.8757;.8129,-1.2083,.2509;.1939,.0337,.3032;.9425,-2.029,1.457;-1.2235,.064,.0474;1.8859,-3.1082,.9188;-2.1029,.2247,1.1326;-1.6886,-.0949,-1.2687;1.9572,-1.3402,-.5432;.9413,1.1001,.784;-3.4765,.2499,.8706;-3.068,-.0727,-1.4821;-1.6126,.3902,2.5522;-.7383,-.2916,-2.4171;-3.9564,.1031,-.4253;.36,2.4937,.5036;1.3953,2.8045,-1.6117;-.0231,-2.4307,1.7661;1.3924,-1.4483,2.2674;2.6026,-3.4702,1.6536;1.3379,-3.9493,.4865;-4.1705,.377,1.6945;-3.446,-.1844,-2.4924;-.7294,-.2141,2.7604;-1.3426,1.4296,2.7682;-2.3931,.1075,3.2607;.1101,.3867,-2.3505;-.3267,-1.3052,-2.4139;-1.2476,-.1363,-3.3695;-5.0242,.1232,-.6128;1.0627,3.2086,.9481;-.6178,2.6145,.9712;1.1186,3.0383,-2.6396;1.943,1.8564,-1.5901;2.0365,3.6038,-1.218; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/oxadixyl/ga #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 oxadixyl CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 568 A 548 A 548 864 568 74 74 1718.3243897523 38 38 38 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 -0.0477530567 0.000000 2.261675 0.000000 3.736931 3.181918 0.000000 5.777776 4.020685 3.379578 0.000000 2.230436 2.332148 2.682256 4.143130 0.000000 3.503948 2.821844 2.276963 2.939890 1.388674 0.000000 2.356256 3.497009 3.160557 5.352898 1.464563 2.479220 0.000000 4.599507 3.896036 3.593299 3.144623 2.409755 1.440598 3.325546 0.000000 1.446097 3.448350 4.066323 6.340858 2.281908 3.621256 1.531115 4.526652 0.000000 5.577919 5.179446 4.192859 3.932802 3.366425 2.449482 3.802567 1.406003 5.202414 0.000000 5.040617 4.036552 4.637982 3.402385 3.131535 2.455856 4.253636 1.404928 5.161653 2.457650 0.000000 1.357708 1.197983 2.937139 4.454077 1.399159 2.390201 2.346303 3.526656 2.295391 4.662837 3.920330 0.000000 4.038814 3.134894 1.216181 2.448100 2.372668 1.388193 3.200696 2.510456 4.315173 3.186739 3.543741 2.957797 0.000000 6.746309 6.292430 5.561821 4.742694 4.572648 3.720312 5.006504 2.405909 6.327293 1.398525 2.809353 5.835462 4.499709 0.000000 6.311147 5.405436 5.895777 4.324276 4.399343 3.720017 5.343207 2.400065 6.286487 2.802875 1.395990 5.266948 4.752385 2.409619 0.000000 5.767852 5.690358 3.882338 4.515889 3.705938 2.906665 3.685224 2.555733 5.210248 1.511033 3.852353 5.031845 3.186342 2.514251 4.313687 0.000000 4.597748 3.216566 4.800383 3.509120 3.219465 2.893880 4.566452 2.536815 5.093940 3.837776 1.503437 3.446267 3.873610 4.312745 2.519810 5.091434 0.000000 7.062528 6.389265 6.284009 4.911875 4.992335 4.214356 5.664717 2.773806 6.800904 2.424279 2.427676 6.088360 5.142387 1.389751 1.391738 3.800209 3.805112 0.000000 5.478258 4.165691 2.418406 1.411544 3.738150 2.473727 4.658662 2.935778 5.820851 3.407311 3.746792 4.283144 1.535763 4.459575 4.720197 3.537245 4.182620 5.020841 0.000000 5.596477 3.559287 3.525226 1.430105 4.462225 3.575960 5.743256 4.137753 6.450171 5.140432 4.246680 4.316884 2.974980 6.035106 5.311872 5.675750 3.845335 6.111109 2.375532 0.000000 3.260104 4.355605 3.967619 5.797932 2.118626 2.874054 1.090561 3.258514 2.195745 3.431910 4.176083 3.231695 3.789593 4.462391 5.038028 3.331954 4.752445 5.166540 5.098009 6.389697 0.000000 2.885006 3.908157 2.646398 5.366617 2.111735 2.736922 1.093774 3.749414 2.194903 4.037860 4.881434 2.868836 2.982991 5.342379 5.987154 3.534312 5.274660 6.186083 4.440251 5.756169 1.794484 0.000000 2.062498 4.211157 4.457744 7.121016 3.207215 4.461170 2.207070 5.450545 1.088335 6.005427 6.192442 3.127209 4.939973 7.169833 7.316439 5.785972 6.151022 7.753084 6.474480 7.175722 2.826185 2.434975 0.000000 2.067332 3.958842 5.002522 6.912697 2.800707 4.148043 2.187605 4.781180 1.092966 5.447833 5.205454 2.872541 5.073680 6.399910 6.189909 5.639488 5.110779 6.729271 6.516771 7.072429 2.407451 3.070753 1.786356 0.000000 7.583369 7.268928 6.232716 5.566062 5.425066 4.593686 5.655858 3.390567 7.030571 2.147979 3.894027 6.745765 5.242380 1.084692 3.392413 2.697925 5.397394 2.148145 5.140400 6.913890 5.008905 5.882704 7.789534 7.107649 0.000000 6.890915 5.866323 6.756966 4.916870 5.168450 4.594801 6.185489 3.384123 6.972441 3.887387 2.143380 5.859212 5.624394 3.391136 1.084523 5.398143 2.710875 2.148502 5.534811 5.757399 5.907348 6.903898 8.035611 6.777474 4.286074 0.000000 4.966143 5.203031 3.318542 4.762524 3.108766 2.636634 2.790728 2.771597 4.313625 2.174648 4.143458 4.404530 2.902478 3.366468 4.846422 1.090227 5.178051 4.545688 3.689391 5.722005 2.529989 2.503676 4.788408 4.836948 3.650613 5.913826 0.000000 6.265769 5.942496 3.702499 4.153750 4.235754 3.222744 4.347817 3.046627 5.868218 2.169178 4.329065 5.433817 3.043345 3.089662 4.826897 1.095404 5.496801 4.334772 3.026442 5.345105 4.200879 4.001717 6.388640 6.428387 3.202787 5.890995 1.754395 0.000000 6.578385 6.691411 4.899970 5.526988 4.589980 3.929980 4.352497 3.419775 5.842515 2.150991 4.588332 5.957388 4.270493 2.627985 4.793924 1.091334 5.927400 4.003832 4.568835 6.735388 3.780598 4.211542 6.351270 6.170392 2.384292 5.855946 1.766792 1.758961 0.000000 4.388119 2.587002 4.168495 2.766667 3.131420 2.678386 4.585432 2.762722 5.104598 4.129844 2.153468 3.108109 3.320410 4.822680 3.326481 5.196560 1.088278 4.508131 3.556371 2.836045 4.990166 5.131926 6.092696 5.325144 5.889468 3.604491 5.214134 5.422124 6.150545 0.000000 3.895080 2.887810 4.942833 4.344005 2.899884 3.073415 4.137484 2.955797 4.387888 4.251209 2.151945 2.952429 4.197575 4.809111 3.146736 5.402756 1.093975 4.371786 4.838844 4.527457 4.339455 4.988991 5.460044 4.263145 5.872265 3.315503 5.303380 5.946872 6.202105 1.748503 0.000000 5.545980 4.074432 5.811117 4.053382 4.301473 3.949115 5.628022 3.422881 6.086150 4.596804 2.146966 4.439386 4.855078 4.805839 2.623031 5.956266 1.091171 4.007897 4.949965 4.326995 5.756542 6.361265 7.153330 6.007710 5.869512 2.367428 6.152279 6.335049 6.732825 1.776293 1.768500 0.000000 8.081480 7.417916 7.352284 5.817517 6.049031 5.298668 6.672214 3.858110 7.780621 3.404445 3.406513 7.133510 6.204245 2.147550 2.149630 4.661270 4.668662 1.084313 5.987875 7.028299 6.098551 7.206818 8.730211 7.633500 2.473189 2.473549 5.471535 5.166407 4.682595 5.426812 5.229832 4.682933 0.000000 5.973707 4.692158 2.493852 2.086328 4.478576 3.354228 5.263655 3.990797 6.370315 4.354199 4.837048 4.869840 2.118336 5.418895 5.808229 4.203981 5.178747 6.059862 1.096601 2.612787 5.800810 4.851358 6.890176 7.178023 5.996796 6.608982 4.267386 3.501864 5.187192 4.444257 5.797188 5.930237 7.000453 0.000000 6.117253 4.992856 3.148927 2.011743 4.144865 2.786755 4.922724 2.779478 6.246713 2.818305 3.674904 4.956206 2.181599 3.711285 4.386721 2.904547 4.465491 4.404961 1.090583 3.280313 5.141924 4.714599 6.918074 6.866100 4.260408 5.275399 3.348795 2.271198 3.831183 4.065349 5.187265 5.177429 5.303935 1.782604 0.000000 6.218352 4.039151 4.565649 2.026095 5.146096 4.306093 6.518489 4.642367 7.143577 5.702941 4.424483 4.926321 3.938140 6.419629 5.342787 6.436307 3.819103 6.266864 3.279007 1.089845 7.114958 6.654514 7.936834 7.658095 7.337651 5.589545 6.569065 6.155450 7.465525 2.851538 4.583128 4.026083 7.095014 3.592189 4.029004 0.000000 4.598031 2.518922 3.044428 2.099005 3.749551 3.156903 5.038081 3.990080 5.562863 5.142471 4.135119 3.363627 2.685464 6.164996 5.370591 5.652470 3.533732 6.263691 2.701068 1.095152 5.788639 5.109216 6.271255 6.195500 7.095932 5.832745 5.509559 5.474694 6.737209 2.469365 3.978132 4.161383 7.245768 3.007636 3.700421 1.782693 0.000000 6.180926 4.250063 3.675450 2.089145 5.178021 4.295938 6.330987 4.975879 7.045593 5.837712 5.249725 4.990434 3.387630 6.782694 6.296266 6.152845 4.930716 6.985611 2.647116 1.097806 7.040016 6.171414 7.655553 7.774493 7.577755 6.784814 6.168800 5.659992 7.204432 3.917092 5.577916 5.422469 7.895251 2.407592 3.580100 1.784249 1.789062 0.000000 C14H18N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4068,-1.0236,.7547;-2.3509,.9021,1.2949;-1.5995,1.0256,-1.7946;.8999,2.6949,-.2492;-1.2752,-.8105,.1336;-.2235,-.0211,-.3128;-1.7678,-1.9261,-.6774;1.103,-.4262,.0763;-3.0329,-2.2656,.1154;1.9268,-1.0491,-.8777;1.5266,-.2148,1.3991;-2.3441,-.1789,.7786;-.5158,.9642,-1.246;3.2114,-1.4396,-.4861;2.8132,-.6292,1.7479;1.4781,-1.2862,-2.301;.6264,.4293,2.4165;3.6524,-1.2315,.8153;.575,2.026,-1.449;-.1628,3.5092,.2536;-1.05,-2.747,-.6958;-1.9905,-1.5898,-1.6941;-3.8655,-2.5904,-.5057;-2.8381,-3.0062,.8952;3.863,-1.918,-1.2093;3.1617,-.4662,2.7619;.4208,-1.5442,-2.3663;1.626,-.3982,-2.925;2.0544,-2.0954,-2.7527;.108,1.2902,1.9989;-.1478,-.268,2.7497;1.1973,.7443,3.2915;4.6505,-1.5411,1.1046;.1882,2.714,-2.2103;1.5009,1.5764,-1.8096;.2281,4.0069,1.1408;-1.0375,2.9105,.5292;-.4579,4.2649,-.4859; 0.4603141 0.3184625 0.2769938 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= 548 RedAO= T EigKep= 2.59D-06 NBF= 548 NBsUse= 545 1.00D-06 EigRej= 9.79D-07 NBFU= 545 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= 567 567 567 567 567 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -955.016101353688 -955.016101353532 0.000000000156 -955.016101354 2 9.511995607108e+02 -5.665846765744e+03 2.041354466984e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246067554 LenY= 4245744362 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. PT951.900S 2022-07-19T15:23:02.000 -19.17745 -19.13626 -19.11390 -19.10891 -14.39205 -14.39025 -10.32912 -10.29002 -10.25523 -10.23465 -10.23459 -10.22452 -10.20723 -10.20252 -10.19663 -10.18647 -10.18616 -10.18351 -10.18072 -10.16239 -1.13415 -1.07785 -1.04365 -1.04026 -1.01766 -0.90095 -0.85966 -0.80070 -0.78369 -0.76806 -0.74778 -0.71259 -0.69293 -0.68119 -0.66850 -0.64138 -0.62817 -0.59453 -0.56553 -0.55072 -0.53697 -0.52109 -0.50867 -0.49763 -0.49073 -0.48754 -0.48328 -0.46100 -0.45330 -0.44519 -0.44144 -0.44077 -0.43786 -0.42595 -0.42140 -0.41873 -0.41575 -0.41203 -0.40617 -0.38715 -0.38470 -0.37854 -0.36281 -0.36071 -0.36019 -0.33963 -0.31201 -0.30823 -0.29603 -0.29193 -0.28644 -0.25732 -0.25581 -0.25313 -0.03776 -0.02426 -0.01414 -0.00822 0.00303 0.00638 0.01369 0.01808 0.02384 0.02543 0.02863 0.03349 0.03577 0.04573 0.05016 0.05146 0.05638 0.06247 0.06606 0.06828 0.07307 0.07686 0.08250 0.08816 0.09076 0.09496 0.09868 0.09976 0.10252 0.10605 0.11659 0.12088 0.12471 0.12557 0.13101 0.13559 0.13720 0.14002 0.14264 0.14634 0.14818 0.15157 0.15314 0.15751 0.15951 0.16649 0.16877 0.17279 0.17663 0.17986 0.18216 0.18613 0.18846 0.19139 0.19348 0.19590 0.20128 0.20330 0.20598 0.20967 0.21320 0.21694 0.22058 0.22378 0.22620 0.23115 0.23295 0.23906 0.23929 0.24122 0.24342 0.24892 0.24953 0.25322 0.25725 0.26002 0.26481 0.26826 0.27489 0.28118 0.28482 0.28726 0.29040 0.29438 0.29869 0.30632 0.31032 0.31207 0.31644 0.32191 0.32803 0.32825 0.32991 0.33606 0.34460 0.35047 0.35253 0.35587 0.35791 0.36299 0.36582 0.37104 0.37722 0.38390 0.38469 0.39095 0.39514 0.40281 0.40750 0.41181 0.42363 0.43023 0.43296 0.44314 0.45169 0.45774 0.46473 0.47463 0.48462 0.48997 0.49343 0.50462 0.50820 0.51741 0.52726 0.53172 0.53957 0.54251 0.55142 0.56066 0.56527 0.57059 0.57138 0.57970 0.59350 0.59570 0.60406 0.60441 0.61298 0.61988 0.62489 0.63179 0.64288 0.64781 0.65718 0.66065 0.66755 0.67574 0.67822 0.68271 0.69303 0.69406 0.69660 0.69985 0.70963 0.71531 0.72058 0.72287 0.72616 0.73122 0.73244 0.74210 0.74608 0.74682 0.75113 0.76139 0.76926 0.77668 0.78800 0.79517 0.80390 0.81217 0.81865 0.83095 0.83306 0.84578 0.85437 0.87683 0.89422 0.90040 0.91457 0.91931 0.94192 0.94800 0.95058 0.96348 0.98066 0.99208 1.00023 1.01352 1.02550 1.03139 1.03520 1.05164 1.05341 1.06297 1.07202 1.07990 1.09241 1.10730 1.11828 1.12870 1.13075 1.15580 1.16680 1.16816 1.18214 1.19370 1.20107 1.21666 1.22791 1.24289 1.24369 1.25900 1.26440 1.28311 1.29184 1.30193 1.31998 1.32551 1.33767 1.34027 1.35646 1.36401 1.37983 1.38459 1.40190 1.41233 1.41562 1.43277 1.44384 1.46524 1.48349 1.49504 1.49966 1.50575 1.50906 1.51411 1.52653 1.53217 1.53352 1.53936 1.54889 1.56234 1.56563 1.58016 1.58309 1.58948 1.59866 1.60151 1.61234 1.61900 1.62686 1.63894 1.64006 1.64660 1.65703 1.67004 1.67546 1.68088 1.68679 1.69855 1.70275 1.70406 1.71472 1.71805 1.72712 1.73474 1.74220 1.74992 1.75755 1.76943 1.77365 1.78927 1.79778 1.80487 1.82214 1.82442 1.83681 1.84387 1.84863 1.86296 1.87365 1.88095 1.89429 1.90231 1.91129 1.91536 1.92583 1.94327 1.94541 1.95442 1.97090 1.98013 1.98974 2.01585 2.02979 2.05314 2.06285 2.07084 2.08599 2.10463 2.11452 2.12555 2.13903 2.15024 2.16685 2.17540 2.18608 2.19334 2.20338 2.21522 2.23497 2.23593 2.25249 2.26843 2.28665 2.31205 2.34950 2.36199 2.37894 2.39015 2.40199 2.42008 2.43713 2.44343 2.45403 2.46648 2.48105 2.49262 2.51438 2.52090 2.52676 2.54027 2.55241 2.55965 2.56151 2.57899 2.59233 2.59983 2.60623 2.61325 2.62805 2.64278 2.65551 2.66852 2.67738 2.68171 2.69841 2.70309 2.71351 2.72203 2.73113 2.73539 2.74949 2.76051 2.76412 2.78095 2.78430 2.79329 2.80422 2.80967 2.83322 2.84567 2.85785 2.86816 2.87665 2.88963 2.89993 2.90823 2.91157 2.92978 2.94087 2.95304 2.96569 2.97736 2.99205 3.01583 3.02444 3.02681 3.03922 3.06091 3.08342 3.09449 3.10997 3.14689 3.15263 3.16973 3.18422 3.20561 3.21051 3.22981 3.24002 3.27165 3.29415 3.31397 3.37063 3.39435 3.40773 3.42170 3.43242 3.46151 3.49438 3.53690 3.57052 3.58580 3.60660 3.62892 3.67604 3.68123 3.76016 3.79137 3.79870 3.81338 3.82744 3.83523 3.85635 3.87063 3.88058 3.89482 3.91893 3.98368 4.02569 4.03927 4.06030 4.07694 4.10463 4.11046 4.12945 4.16575 4.21688 4.23370 4.31877 4.36077 4.44734 4.80849 4.84891 4.99815 5.04426 5.10689 5.13335 5.18621 5.21560 5.26266 5.30178 5.41482 5.42955 5.67117 5.69146 5.83298 5.91990 23.63230 23.81826 23.84512 23.88075 23.89758 23.91487 23.92903 23.94618 23.96312 24.00807 24.01564 24.07361 24.10131 24.18136 35.51032 35.59450 49.91060 49.94122 50.03848 50.07403 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 O O O O 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 -0.085504 -0.314965 -0.167985 -0.085849 0.002335 0.275248 -0.095493 -0.075535 -0.355083 0.261163 0.204310 0.345319 0.181993 -0.473376 -0.389891 -0.509609 -0.576742 -0.165972 -0.587541 -0.276755 0.182271 0.196962 0.180745 0.168243 0.119387 0.120309 0.149702 0.170728 0.153885 0.180860 0.177494 0.138585 0.126232 0.177566 0.174144 0.150272 0.191368 0.131177 -0.00000 2.8196 -4.0789 -1.4072 5.1544 -124.6389 -109.8472 -116.8524 7.1979 2.0259 2.6609 -7.5260 7.2656 0.2604 7.1979 2.0259 2.6609 17.4493 14.8952 5.8414 -37.0753 -48.1578 -11.2305 20.3959 -0.3728 -7.3237 -1.1631 -3073.6963 -1803.6214 -1312.0704 31.2675 77.6659 56.0215 11.9698 -9.0489 5.3998 -798.2519 -737.5701 -523.9669 16.8551 -14.4170 30.2112 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-329 APULGAR 2022-07-19T00:00:00.000 0 Wavefunction oxadixyl CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-955.0161014 RMSD=5.914e-09 Dipole=-1.5570183,-0.7035325,1.0922988 Quadrupole=-7.5099486,4.7780106,2.731938,0.3508549,1.5383558,-4.3872123 PG=C01 [X(C14H18N2O4)] 0 2.6206054654 -2.4545414579 -0.141433775 0 2.3083342625 -0.6315631379 -1.4431288447 0 2.0251588811 0.9367293521 1.3109355844 0 0.1715599319 2.7267379725 -0.8757485555 0 0.8128843515 -1.208335022 0.2509420479 0 0.1939211651 0.03366833 0.3031608227 0 0.9425490511 -2.0290320072 1.4570056509 0 -1.2234686075 0.0639695946 0.0474067488 0 1.8859189983 -3.1082461669 0.9188029172 0 -2.1029439358 0.2246793146 1.1325516744 0 -1.6885819214 -0.0949017436 -1.2687433867 0 1.9572353793 -1.3401530547 -0.5432433845 0 0.9413036043 1.1001082281 0.7839991712 0 -3.4764946207 0.2498532326 0.8706429059 0 -3.0679952096 -0.0727256764 -1.4820864246 0 -1.6125831035 0.3902139192 2.5521870333 0 -0.7383292365 -0.2915984173 -2.4170693517 0 -3.9564136426 0.1030996586 -0.425331288 0 0.3599644447 2.4936630199 0.5036120217 0 1.3952802966 2.8044859101 -1.6117274389 0 -0.0231061582 -2.4306848236 1.7660515842 0 1.3924353993 -1.4482908569 2.2673663223 0 2.6025679651 -3.4701599632 1.6535851024 0 1.3379071449 -3.949289494 0.486480128 0 -4.170510687 0.376991744 1.6944967973 0 -3.4460369227 -0.1844364751 -2.4924310018 0 -0.7293676623 -0.2140839283 2.7603941326 0 -1.342619301 1.4296206138 2.7682037146 0 -2.3930581345 0.1074993308 3.260664973 0 0.1100846306 0.386720233 -2.3505305231 0 -0.3266850035 -1.305166189 -2.4138906639 0 -1.2476045513 -0.1362948109 -3.3695257313 0 -5.0242146104 0.1232272049 -0.6127655061 0 1.0627042374 3.2085862769 0.9481065869 0 -0.6178348294 2.6145062256 0.9712410405 0 1.1185624082 3.0382627022 -2.6396072869 0 1.9430031145 1.856387405 -1.5901022148 0 2.036534436 3.6038202566 -1.2179827594 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18N2O4)] 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 0 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6206,-2.4545,-.1414;2.3083,-.6316,-1.4431;2.0252,.9367,1.3109;.1716,2.7267,-.8757;.8129,-1.2083,.2509;.1939,.0337,.3032;.9425,-2.029,1.457;-1.2235,.064,.0474;1.8859,-3.1082,.9188;-2.1029,.2247,1.1326;-1.6886,-.0949,-1.2687;1.9572,-1.3402,-.5432;.9413,1.1001,.784;-3.4765,.2499,.8706;-3.068,-.0727,-1.4821;-1.6126,.3902,2.5522;-.7383,-.2916,-2.4171;-3.9564,.1031,-.4253;.36,2.4937,.5036;1.3953,2.8045,-1.6117;-.0231,-2.4307,1.7661;1.3924,-1.4483,2.2674;2.6026,-3.4702,1.6536;1.3379,-3.9493,.4865;-4.1705,.377,1.6945;-3.446,-.1844,-2.4924;-.7294,-.2141,2.7604;-1.3426,1.4296,2.7682;-2.3931,.1075,3.2607;.1101,.3867,-2.3505;-.3267,-1.3052,-2.4139;-1.2476,-.1363,-3.3695;-5.0242,.1232,-.6128;1.0627,3.2086,.9481;-.6178,2.6145,.9712;1.1186,3.0383,-2.6396;1.943,1.8564,-1.5901;2.0365,3.6038,-1.218; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/oxadixyl/ga #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 oxadixyl CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 568 A 548 A 548 864 568 74 74 1718.3243897523 38 38 38 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 -0.0477530567 0.000000 2.261675 0.000000 3.736931 3.181918 0.000000 5.777776 4.020685 3.379578 0.000000 2.230436 2.332148 2.682256 4.143130 0.000000 3.503948 2.821844 2.276963 2.939890 1.388674 0.000000 2.356256 3.497009 3.160557 5.352898 1.464563 2.479220 0.000000 4.599507 3.896036 3.593299 3.144623 2.409755 1.440598 3.325546 0.000000 1.446097 3.448350 4.066323 6.340858 2.281908 3.621256 1.531115 4.526652 0.000000 5.577919 5.179446 4.192859 3.932802 3.366425 2.449482 3.802567 1.406003 5.202414 0.000000 5.040617 4.036552 4.637982 3.402385 3.131535 2.455856 4.253636 1.404928 5.161653 2.457650 0.000000 1.357708 1.197983 2.937139 4.454077 1.399159 2.390201 2.346303 3.526656 2.295391 4.662837 3.920330 0.000000 4.038814 3.134894 1.216181 2.448100 2.372668 1.388193 3.200696 2.510456 4.315173 3.186739 3.543741 2.957797 0.000000 6.746309 6.292430 5.561821 4.742694 4.572648 3.720312 5.006504 2.405909 6.327293 1.398525 2.809353 5.835462 4.499709 0.000000 6.311147 5.405436 5.895777 4.324276 4.399343 3.720017 5.343207 2.400065 6.286487 2.802875 1.395990 5.266948 4.752385 2.409619 0.000000 5.767852 5.690358 3.882338 4.515889 3.705938 2.906665 3.685224 2.555733 5.210248 1.511033 3.852353 5.031845 3.186342 2.514251 4.313687 0.000000 4.597748 3.216566 4.800383 3.509120 3.219465 2.893880 4.566452 2.536815 5.093940 3.837776 1.503437 3.446267 3.873610 4.312745 2.519810 5.091434 0.000000 7.062528 6.389265 6.284009 4.911875 4.992335 4.214356 5.664717 2.773806 6.800904 2.424279 2.427676 6.088360 5.142387 1.389751 1.391738 3.800209 3.805112 0.000000 5.478258 4.165691 2.418406 1.411544 3.738150 2.473727 4.658662 2.935778 5.820851 3.407311 3.746792 4.283144 1.535763 4.459575 4.720197 3.537245 4.182620 5.020841 0.000000 5.596477 3.559287 3.525226 1.430105 4.462225 3.575960 5.743256 4.137753 6.450171 5.140432 4.246680 4.316884 2.974980 6.035106 5.311872 5.675750 3.845335 6.111109 2.375532 0.000000 3.260104 4.355605 3.967619 5.797932 2.118626 2.874054 1.090561 3.258514 2.195745 3.431910 4.176083 3.231695 3.789593 4.462391 5.038028 3.331954 4.752445 5.166540 5.098009 6.389697 0.000000 2.885006 3.908157 2.646398 5.366617 2.111735 2.736922 1.093774 3.749414 2.194903 4.037860 4.881434 2.868836 2.982991 5.342379 5.987154 3.534312 5.274660 6.186083 4.440251 5.756169 1.794484 0.000000 2.062498 4.211157 4.457744 7.121016 3.207215 4.461170 2.207070 5.450545 1.088335 6.005427 6.192442 3.127209 4.939973 7.169833 7.316439 5.785972 6.151022 7.753084 6.474480 7.175722 2.826185 2.434975 0.000000 2.067332 3.958842 5.002522 6.912697 2.800707 4.148043 2.187605 4.781180 1.092966 5.447833 5.205454 2.872541 5.073680 6.399910 6.189909 5.639488 5.110779 6.729271 6.516771 7.072429 2.407451 3.070753 1.786356 0.000000 7.583369 7.268928 6.232716 5.566062 5.425066 4.593686 5.655858 3.390567 7.030571 2.147979 3.894027 6.745765 5.242380 1.084692 3.392413 2.697925 5.397394 2.148145 5.140400 6.913890 5.008905 5.882704 7.789534 7.107649 0.000000 6.890915 5.866323 6.756966 4.916870 5.168450 4.594801 6.185489 3.384123 6.972441 3.887387 2.143380 5.859212 5.624394 3.391136 1.084523 5.398143 2.710875 2.148502 5.534811 5.757399 5.907348 6.903898 8.035611 6.777474 4.286074 0.000000 4.966143 5.203031 3.318542 4.762524 3.108766 2.636634 2.790728 2.771597 4.313625 2.174648 4.143458 4.404530 2.902478 3.366468 4.846422 1.090227 5.178051 4.545688 3.689391 5.722005 2.529989 2.503676 4.788408 4.836948 3.650613 5.913826 0.000000 6.265769 5.942496 3.702499 4.153750 4.235754 3.222744 4.347817 3.046627 5.868218 2.169178 4.329065 5.433817 3.043345 3.089662 4.826897 1.095404 5.496801 4.334772 3.026442 5.345105 4.200879 4.001717 6.388640 6.428387 3.202787 5.890995 1.754395 0.000000 6.578385 6.691411 4.899970 5.526988 4.589980 3.929980 4.352497 3.419775 5.842515 2.150991 4.588332 5.957388 4.270493 2.627985 4.793924 1.091334 5.927400 4.003832 4.568835 6.735388 3.780598 4.211542 6.351270 6.170392 2.384292 5.855946 1.766792 1.758961 0.000000 4.388119 2.587002 4.168495 2.766667 3.131420 2.678386 4.585432 2.762722 5.104598 4.129844 2.153468 3.108109 3.320410 4.822680 3.326481 5.196560 1.088278 4.508131 3.556371 2.836045 4.990166 5.131926 6.092696 5.325144 5.889468 3.604491 5.214134 5.422124 6.150545 0.000000 3.895080 2.887810 4.942833 4.344005 2.899884 3.073415 4.137484 2.955797 4.387888 4.251209 2.151945 2.952429 4.197575 4.809111 3.146736 5.402756 1.093975 4.371786 4.838844 4.527457 4.339455 4.988991 5.460044 4.263145 5.872265 3.315503 5.303380 5.946872 6.202105 1.748503 0.000000 5.545980 4.074432 5.811117 4.053382 4.301473 3.949115 5.628022 3.422881 6.086150 4.596804 2.146966 4.439386 4.855078 4.805839 2.623031 5.956266 1.091171 4.007897 4.949965 4.326995 5.756542 6.361265 7.153330 6.007710 5.869512 2.367428 6.152279 6.335049 6.732825 1.776293 1.768500 0.000000 8.081480 7.417916 7.352284 5.817517 6.049031 5.298668 6.672214 3.858110 7.780621 3.404445 3.406513 7.133510 6.204245 2.147550 2.149630 4.661270 4.668662 1.084313 5.987875 7.028299 6.098551 7.206818 8.730211 7.633500 2.473189 2.473549 5.471535 5.166407 4.682595 5.426812 5.229832 4.682933 0.000000 5.973707 4.692158 2.493852 2.086328 4.478576 3.354228 5.263655 3.990797 6.370315 4.354199 4.837048 4.869840 2.118336 5.418895 5.808229 4.203981 5.178747 6.059862 1.096601 2.612787 5.800810 4.851358 6.890176 7.178023 5.996796 6.608982 4.267386 3.501864 5.187192 4.444257 5.797188 5.930237 7.000453 0.000000 6.117253 4.992856 3.148927 2.011743 4.144865 2.786755 4.922724 2.779478 6.246713 2.818305 3.674904 4.956206 2.181599 3.711285 4.386721 2.904547 4.465491 4.404961 1.090583 3.280313 5.141924 4.714599 6.918074 6.866100 4.260408 5.275399 3.348795 2.271198 3.831183 4.065349 5.187265 5.177429 5.303935 1.782604 0.000000 6.218352 4.039151 4.565649 2.026095 5.146096 4.306093 6.518489 4.642367 7.143577 5.702941 4.424483 4.926321 3.938140 6.419629 5.342787 6.436307 3.819103 6.266864 3.279007 1.089845 7.114958 6.654514 7.936834 7.658095 7.337651 5.589545 6.569065 6.155450 7.465525 2.851538 4.583128 4.026083 7.095014 3.592189 4.029004 0.000000 4.598031 2.518922 3.044428 2.099005 3.749551 3.156903 5.038081 3.990080 5.562863 5.142471 4.135119 3.363627 2.685464 6.164996 5.370591 5.652470 3.533732 6.263691 2.701068 1.095152 5.788639 5.109216 6.271255 6.195500 7.095932 5.832745 5.509559 5.474694 6.737209 2.469365 3.978132 4.161383 7.245768 3.007636 3.700421 1.782693 0.000000 6.180926 4.250063 3.675450 2.089145 5.178021 4.295938 6.330987 4.975879 7.045593 5.837712 5.249725 4.990434 3.387630 6.782694 6.296266 6.152845 4.930716 6.985611 2.647116 1.097806 7.040016 6.171414 7.655553 7.774493 7.577755 6.784814 6.168800 5.659992 7.204432 3.917092 5.577916 5.422469 7.895251 2.407592 3.580100 1.784249 1.789062 0.000000 C14H18N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4068,-1.0236,.7547;-2.3509,.9021,1.2949;-1.5995,1.0256,-1.7946;.8999,2.6949,-.2492;-1.2752,-.8105,.1336;-.2235,-.0211,-.3128;-1.7678,-1.9261,-.6774;1.103,-.4262,.0763;-3.0329,-2.2656,.1154;1.9268,-1.0491,-.8777;1.5266,-.2148,1.3991;-2.3441,-.1789,.7786;-.5158,.9642,-1.246;3.2114,-1.4396,-.4861;2.8132,-.6292,1.7479;1.4781,-1.2862,-2.301;.6264,.4293,2.4165;3.6524,-1.2315,.8153;.575,2.026,-1.449;-.1628,3.5092,.2536;-1.05,-2.747,-.6958;-1.9905,-1.5898,-1.6941;-3.8655,-2.5904,-.5057;-2.8381,-3.0062,.8952;3.863,-1.918,-1.2093;3.1617,-.4662,2.7619;.4208,-1.5442,-2.3663;1.626,-.3982,-2.925;2.0544,-2.0954,-2.7527;.108,1.2902,1.9989;-.1478,-.268,2.7497;1.1973,.7443,3.2915;4.6505,-1.5411,1.1046;.1882,2.714,-2.2103;1.5009,1.5764,-1.8096;.2281,4.0069,1.1408;-1.0375,2.9105,.5292;-.4579,4.2649,-.4859; 0.4603141 0.3184625 0.2769938 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= 548 RedAO= T EigKep= 2.59D-06 NBF= 548 NBsUse= 545 1.00D-06 EigRej= 9.79D-07 NBFU= 545 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= 567 567 567 567 567 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -955.016101353688 -955.016101353599 0.000000000089 -955.016101354 2 9.511995607108e+02 -5.665846765744e+03 2.041354466984e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246067554 LenY= 4245744362 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 4.8107 257.73 0.0027 0.000 69 75 -0.10829 69 77 -0.10281 72 75 0.12235 73 75 0.57951 73 77 0.26925 74 75 0.11701 -954.839313159 2 Singlet-A 5.0210 246.93 0.0059 0.000 72 75 0.44484 72 76 0.19793 72 77 -0.10451 74 75 -0.33016 74 76 0.35725 3 Singlet-A 5.2232 237.37 0.0811 0.000 72 75 0.31666 73 75 -0.28129 73 77 0.11255 74 75 0.49252 74 76 0.11368 4 Singlet-A 5.5442 223.63 0.0124 0.000 69 75 -0.12460 72 76 0.10320 72 77 0.13711 73 75 -0.23424 73 76 0.38235 73 77 0.38358 74 75 -0.23639 74 76 -0.13858 5 Singlet-A 5.6363 219.98 0.0026 0.000 73 75 0.14124 73 76 0.56540 73 77 -0.31434 74 77 -0.10785 6 Singlet-A 5.6611 219.01 0.0493 0.000 71 75 0.13001 72 75 -0.31408 72 76 0.10830 72 77 -0.28233 73 76 0.13254 74 76 0.34063 74 77 0.36888 7 Singlet-A 5.7621 215.17 0.0091 0.000 71 75 0.24331 72 76 0.21276 72 77 0.39721 73 77 -0.27060 74 76 -0.10793 74 77 0.35101 8 Singlet-A 5.9108 209.76 0.0304 0.000 69 75 -0.27914 69 77 -0.16725 70 75 -0.18419 71 75 0.43495 72 76 -0.28636 74 76 0.13579 74 77 -0.18730 9 Singlet-A 5.9896 207.00 0.0099 0.000 69 75 -0.17865 70 75 -0.10778 72 77 -0.10997 73 78 -0.10025 74 77 0.11511 74 78 0.59831 74 79 0.12785 10 Singlet-A 6.0068 206.41 0.0436 0.000 69 75 0.40573 69 77 0.16120 71 75 0.21078 72 76 -0.25180 72 77 0.23378 73 77 0.19839 74 76 0.12368 74 78 0.23359 PT36246.400S 2022-07-19T15:48:14.000 -19.17745 -19.13626 -19.11390 -19.10891 -14.39205 -14.39025 -10.32912 -10.29002 -10.25523 -10.23465 -10.23459 -10.22452 -10.20723 -10.20252 -10.19663 -10.18647 -10.18616 -10.18351 -10.18072 -10.16239 -1.13415 -1.07785 -1.04365 -1.04026 -1.01766 -0.90095 -0.85966 -0.80070 -0.78369 -0.76806 -0.74778 -0.71259 -0.69293 -0.68119 -0.66850 -0.64138 -0.62817 -0.59453 -0.56553 -0.55072 -0.53697 -0.52109 -0.50867 -0.49763 -0.49073 -0.48754 -0.48328 -0.46100 -0.45330 -0.44519 -0.44144 -0.44077 -0.43786 -0.42595 -0.42140 -0.41873 -0.41575 -0.41203 -0.40617 -0.38715 -0.38470 -0.37854 -0.36281 -0.36071 -0.36019 -0.33963 -0.31201 -0.30823 -0.29603 -0.29193 -0.28644 -0.25732 -0.25581 -0.25313 -0.03776 -0.02426 -0.01414 -0.00822 0.00303 0.00638 0.01369 0.01808 0.02384 0.02543 0.02863 0.03349 0.03577 0.04573 0.05016 0.05146 0.05638 0.06247 0.06606 0.06828 0.07307 0.07686 0.08250 0.08816 0.09076 0.09496 0.09868 0.09976 0.10252 0.10605 0.11659 0.12088 0.12471 0.12557 0.13101 0.13559 0.13720 0.14002 0.14264 0.14634 0.14818 0.15157 0.15314 0.15751 0.15951 0.16649 0.16877 0.17279 0.17663 0.17986 0.18216 0.18613 0.18846 0.19139 0.19348 0.19590 0.20128 0.20330 0.20598 0.20967 0.21320 0.21694 0.22058 0.22378 0.22620 0.23115 0.23295 0.23906 0.23929 0.24122 0.24342 0.24892 0.24953 0.25322 0.25725 0.26002 0.26481 0.26826 0.27489 0.28118 0.28482 0.28726 0.29040 0.29438 0.29869 0.30632 0.31032 0.31207 0.31644 0.32191 0.32803 0.32825 0.32991 0.33606 0.34460 0.35047 0.35253 0.35587 0.35791 0.36299 0.36582 0.37104 0.37722 0.38390 0.38469 0.39095 0.39514 0.40281 0.40750 0.41181 0.42363 0.43023 0.43296 0.44314 0.45169 0.45774 0.46473 0.47463 0.48462 0.48997 0.49343 0.50462 0.50820 0.51741 0.52726 0.53172 0.53957 0.54251 0.55142 0.56066 0.56527 0.57059 0.57138 0.57970 0.59350 0.59570 0.60406 0.60441 0.61298 0.61988 0.62489 0.63179 0.64288 0.64781 0.65718 0.66065 0.66755 0.67574 0.67822 0.68271 0.69303 0.69406 0.69660 0.69985 0.70963 0.71531 0.72058 0.72287 0.72616 0.73122 0.73244 0.74210 0.74608 0.74682 0.75113 0.76139 0.76926 0.77668 0.78800 0.79517 0.80390 0.81217 0.81865 0.83095 0.83306 0.84578 0.85437 0.87683 0.89422 0.90040 0.91457 0.91931 0.94192 0.94800 0.95058 0.96348 0.98066 0.99208 1.00023 1.01352 1.02550 1.03139 1.03520 1.05164 1.05341 1.06297 1.07202 1.07990 1.09241 1.10730 1.11828 1.12870 1.13075 1.15580 1.16680 1.16816 1.18214 1.19370 1.20107 1.21666 1.22791 1.24289 1.24369 1.25900 1.26440 1.28311 1.29184 1.30193 1.31998 1.32551 1.33767 1.34027 1.35646 1.36401 1.37983 1.38459 1.40190 1.41233 1.41562 1.43277 1.44384 1.46524 1.48349 1.49504 1.49966 1.50575 1.50906 1.51411 1.52653 1.53217 1.53352 1.53936 1.54889 1.56234 1.56563 1.58016 1.58309 1.58948 1.59866 1.60151 1.61234 1.61900 1.62686 1.63894 1.64006 1.64660 1.65703 1.67004 1.67546 1.68088 1.68679 1.69855 1.70275 1.70406 1.71472 1.71805 1.72712 1.73474 1.74220 1.74992 1.75755 1.76943 1.77365 1.78927 1.79778 1.80487 1.82214 1.82442 1.83681 1.84387 1.84863 1.86296 1.87365 1.88095 1.89429 1.90231 1.91129 1.91536 1.92583 1.94327 1.94541 1.95442 1.97090 1.98013 1.98974 2.01585 2.02979 2.05314 2.06285 2.07084 2.08599 2.10463 2.11452 2.12555 2.13903 2.15024 2.16685 2.17540 2.18608 2.19334 2.20338 2.21522 2.23497 2.23593 2.25249 2.26843 2.28665 2.31205 2.34950 2.36199 2.37894 2.39015 2.40199 2.42008 2.43713 2.44343 2.45403 2.46648 2.48105 2.49262 2.51438 2.52090 2.52676 2.54027 2.55241 2.55965 2.56151 2.57899 2.59233 2.59983 2.60623 2.61325 2.62805 2.64278 2.65551 2.66852 2.67738 2.68171 2.69841 2.70309 2.71351 2.72203 2.73113 2.73539 2.74949 2.76051 2.76412 2.78095 2.78430 2.79329 2.80422 2.80967 2.83322 2.84567 2.85785 2.86816 2.87665 2.88963 2.89993 2.90823 2.91157 2.92978 2.94087 2.95304 2.96569 2.97736 2.99205 3.01583 3.02444 3.02681 3.03922 3.06091 3.08342 3.09449 3.10997 3.14689 3.15263 3.16973 3.18422 3.20561 3.21051 3.22981 3.24002 3.27165 3.29415 3.31397 3.37063 3.39435 3.40773 3.42170 3.43242 3.46151 3.49438 3.53690 3.57052 3.58580 3.60660 3.62892 3.67604 3.68123 3.76016 3.79137 3.79870 3.81338 3.82744 3.83523 3.85635 3.87063 3.88058 3.89482 3.91893 3.98368 4.02569 4.03927 4.06030 4.07694 4.10463 4.11046 4.12945 4.16575 4.21688 4.23370 4.31877 4.36077 4.44734 4.80849 4.84891 4.99815 5.04426 5.10689 5.13335 5.18621 5.21560 5.26266 5.30178 5.41482 5.42955 5.67117 5.69146 5.83298 5.91990 23.63230 23.81826 23.84512 23.88075 23.89758 23.91487 23.92903 23.94618 23.96312 24.00807 24.01564 24.07361 24.10131 24.18136 35.51032 35.59450 49.91060 49.94122 50.03848 50.07403 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 O O O O 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 -0.085504 -0.314965 -0.167985 -0.085849 0.002335 0.275248 -0.095493 -0.075535 -0.355083 0.261163 0.204310 0.345319 0.181993 -0.473376 -0.389891 -0.509609 -0.576742 -0.165972 -0.587541 -0.276755 0.182271 0.196962 0.180745 0.168243 0.119387 0.120309 0.149702 0.170728 0.153885 0.180860 0.177494 0.138585 0.126232 0.177566 0.174144 0.150272 0.191368 0.131177 -0.00000 2.8196 -4.0789 -1.4072 5.1544 -124.6389 -109.8472 -116.8524 7.1979 2.0259 2.6609 -7.5260 7.2656 0.2604 7.1979 2.0259 2.6609 17.4493 14.8952 5.8414 -37.0753 -48.1578 -11.2305 20.3959 -0.3728 -7.3237 -1.1631 -3073.6963 -1803.6214 -1312.0704 31.2675 77.6659 56.0215 11.9698 -9.0489 5.3998 -798.2519 -737.5701 -523.9669 16.8551 -14.4170 30.2112 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-329 APULGAR 2022-07-19T00:00:00.000 0 Electronic spectrum oxadixyl CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-955.0161014 RMSD=5.917e-09 PG=C01 [X(C14H18N2O4)] 0 2.6206054654 -2.4545414579 -0.141433775 0 2.3083342625 -0.6315631379 -1.4431288447 0 2.0251588811 0.9367293521 1.3109355844 0 0.1715599319 2.7267379725 -0.8757485555 0 0.8128843515 -1.208335022 0.2509420479 0 0.1939211651 0.03366833 0.3031608227 0 0.9425490511 -2.0290320072 1.4570056509 0 -1.2234686075 0.0639695946 0.0474067488 0 1.8859189983 -3.1082461669 0.9188029172 0 -2.1029439358 0.2246793146 1.1325516744 0 -1.6885819214 -0.0949017436 -1.2687433867 0 1.9572353793 -1.3401530547 -0.5432433845 0 0.9413036043 1.1001082281 0.7839991712 0 -3.4764946207 0.2498532326 0.8706429059 0 -3.0679952096 -0.0727256764 -1.4820864246 0 -1.6125831035 0.3902139192 2.5521870333 0 -0.7383292365 -0.2915984173 -2.4170693517 0 -3.9564136426 0.1030996586 -0.425331288 0 0.3599644447 2.4936630199 0.5036120217 0 1.3952802966 2.8044859101 -1.6117274389 0 -0.0231061582 -2.4306848236 1.7660515842 0 1.3924353993 -1.4482908569 2.2673663223 0 2.6025679651 -3.4701599632 1.6535851024 0 1.3379071449 -3.949289494 0.486480128 0 -4.170510687 0.376991744 1.6944967973 0 -3.4460369227 -0.1844364751 -2.4924310018 0 -0.7293676623 -0.2140839283 2.7603941326 0 -1.342619301 1.4296206138 2.7682037146 0 -2.3930581345 0.1074993308 3.260664973 0 0.1100846306 0.386720233 -2.3505305231 0 -0.3266850035 -1.305166189 -2.4138906639 0 -1.2476045513 -0.1362948109 -3.3695257313 0 -5.0242146104 0.1232272049 -0.6127655061 0 1.0627042374 3.2085862769 0.9481065869 0 -0.6178348294 2.6145062256 0.9712410405 0 1.1185624082 3.0382627022 -2.6396072869 0 1.9430031145 1.856387405 -1.5901022148 0 2.036534436 3.6038202566 -1.2179827594 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18N2O4)] 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 0 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6206,-2.4545,-.1414;2.3083,-.6316,-1.4431;2.0252,.9367,1.3109;.1716,2.7267,-.8757;.8129,-1.2083,.2509;.1939,.0337,.3032;.9425,-2.029,1.457;-1.2235,.064,.0474;1.8859,-3.1082,.9188;-2.1029,.2247,1.1326;-1.6886,-.0949,-1.2687;1.9572,-1.3402,-.5432;.9413,1.1001,.784;-3.4765,.2499,.8706;-3.068,-.0727,-1.4821;-1.6126,.3902,2.5522;-.7383,-.2916,-2.4171;-3.9564,.1031,-.4253;.36,2.4937,.5036;1.3953,2.8045,-1.6117;-.0231,-2.4307,1.7661;1.3924,-1.4483,2.2674;2.6026,-3.4702,1.6536;1.3379,-3.9493,.4865;-4.1705,.377,1.6945;-3.446,-.1844,-2.4924;-.7294,-.2141,2.7604;-1.3426,1.4296,2.7682;-2.3931,.1075,3.2607;.1101,.3867,-2.3505;-.3267,-1.3052,-2.4139;-1.2476,-.1363,-3.3695;-5.0242,.1232,-.6128;1.0627,3.2086,.9481;-.6178,2.6145,.9712;1.1186,3.0383,-2.6396;1.943,1.8564,-1.5901;2.0365,3.6038,-1.218; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/oxadixyl/ga #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 oxadixyl CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1062 A 942 A 942 1358 1062 74 74 1718.3243897523 38 38 38 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 -0.0477530567 0.000000 2.261675 0.000000 3.736931 3.181918 0.000000 5.777776 4.020685 3.379578 0.000000 2.230436 2.332148 2.682256 4.143130 0.000000 3.503948 2.821844 2.276963 2.939890 1.388674 0.000000 2.356256 3.497009 3.160557 5.352898 1.464563 2.479220 0.000000 4.599507 3.896036 3.593299 3.144623 2.409755 1.440598 3.325546 0.000000 1.446097 3.448350 4.066323 6.340858 2.281908 3.621256 1.531115 4.526652 0.000000 5.577919 5.179446 4.192859 3.932802 3.366425 2.449482 3.802567 1.406003 5.202414 0.000000 5.040617 4.036552 4.637982 3.402385 3.131535 2.455856 4.253636 1.404928 5.161653 2.457650 0.000000 1.357708 1.197983 2.937139 4.454077 1.399159 2.390201 2.346303 3.526656 2.295391 4.662837 3.920330 0.000000 4.038814 3.134894 1.216181 2.448100 2.372668 1.388193 3.200696 2.510456 4.315173 3.186739 3.543741 2.957797 0.000000 6.746309 6.292430 5.561821 4.742694 4.572648 3.720312 5.006504 2.405909 6.327293 1.398525 2.809353 5.835462 4.499709 0.000000 6.311147 5.405436 5.895777 4.324276 4.399343 3.720017 5.343207 2.400065 6.286487 2.802875 1.395990 5.266948 4.752385 2.409619 0.000000 5.767852 5.690358 3.882338 4.515889 3.705938 2.906665 3.685224 2.555733 5.210248 1.511033 3.852353 5.031845 3.186342 2.514251 4.313687 0.000000 4.597748 3.216566 4.800383 3.509120 3.219465 2.893880 4.566452 2.536815 5.093940 3.837776 1.503437 3.446267 3.873610 4.312745 2.519810 5.091434 0.000000 7.062528 6.389265 6.284009 4.911875 4.992335 4.214356 5.664717 2.773806 6.800904 2.424279 2.427676 6.088360 5.142387 1.389751 1.391738 3.800209 3.805112 0.000000 5.478258 4.165691 2.418406 1.411544 3.738150 2.473727 4.658662 2.935778 5.820851 3.407311 3.746792 4.283144 1.535763 4.459575 4.720197 3.537245 4.182620 5.020841 0.000000 5.596477 3.559287 3.525226 1.430105 4.462225 3.575960 5.743256 4.137753 6.450171 5.140432 4.246680 4.316884 2.974980 6.035106 5.311872 5.675750 3.845335 6.111109 2.375532 0.000000 3.260104 4.355605 3.967619 5.797932 2.118626 2.874054 1.090561 3.258514 2.195745 3.431910 4.176083 3.231695 3.789593 4.462391 5.038028 3.331954 4.752445 5.166540 5.098009 6.389697 0.000000 2.885006 3.908157 2.646398 5.366617 2.111735 2.736922 1.093774 3.749414 2.194903 4.037860 4.881434 2.868836 2.982991 5.342379 5.987154 3.534312 5.274660 6.186083 4.440251 5.756169 1.794484 0.000000 2.062498 4.211157 4.457744 7.121016 3.207215 4.461170 2.207070 5.450545 1.088335 6.005427 6.192442 3.127209 4.939973 7.169833 7.316439 5.785972 6.151022 7.753084 6.474480 7.175722 2.826185 2.434975 0.000000 2.067332 3.958842 5.002522 6.912697 2.800707 4.148043 2.187605 4.781180 1.092966 5.447833 5.205454 2.872541 5.073680 6.399910 6.189909 5.639488 5.110779 6.729271 6.516771 7.072429 2.407451 3.070753 1.786356 0.000000 7.583369 7.268928 6.232716 5.566062 5.425066 4.593686 5.655858 3.390567 7.030571 2.147979 3.894027 6.745765 5.242380 1.084692 3.392413 2.697925 5.397394 2.148145 5.140400 6.913890 5.008905 5.882704 7.789534 7.107649 0.000000 6.890915 5.866323 6.756966 4.916870 5.168450 4.594801 6.185489 3.384123 6.972441 3.887387 2.143380 5.859212 5.624394 3.391136 1.084523 5.398143 2.710875 2.148502 5.534811 5.757399 5.907348 6.903898 8.035611 6.777474 4.286074 0.000000 4.966143 5.203031 3.318542 4.762524 3.108766 2.636634 2.790728 2.771597 4.313625 2.174648 4.143458 4.404530 2.902478 3.366468 4.846422 1.090227 5.178051 4.545688 3.689391 5.722005 2.529989 2.503676 4.788408 4.836948 3.650613 5.913826 0.000000 6.265769 5.942496 3.702499 4.153750 4.235754 3.222744 4.347817 3.046627 5.868218 2.169178 4.329065 5.433817 3.043345 3.089662 4.826897 1.095404 5.496801 4.334772 3.026442 5.345105 4.200879 4.001717 6.388640 6.428387 3.202787 5.890995 1.754395 0.000000 6.578385 6.691411 4.899970 5.526988 4.589980 3.929980 4.352497 3.419775 5.842515 2.150991 4.588332 5.957388 4.270493 2.627985 4.793924 1.091334 5.927400 4.003832 4.568835 6.735388 3.780598 4.211542 6.351270 6.170392 2.384292 5.855946 1.766792 1.758961 0.000000 4.388119 2.587002 4.168495 2.766667 3.131420 2.678386 4.585432 2.762722 5.104598 4.129844 2.153468 3.108109 3.320410 4.822680 3.326481 5.196560 1.088278 4.508131 3.556371 2.836045 4.990166 5.131926 6.092696 5.325144 5.889468 3.604491 5.214134 5.422124 6.150545 0.000000 3.895080 2.887810 4.942833 4.344005 2.899884 3.073415 4.137484 2.955797 4.387888 4.251209 2.151945 2.952429 4.197575 4.809111 3.146736 5.402756 1.093975 4.371786 4.838844 4.527457 4.339455 4.988991 5.460044 4.263145 5.872265 3.315503 5.303380 5.946872 6.202105 1.748503 0.000000 5.545980 4.074432 5.811117 4.053382 4.301473 3.949115 5.628022 3.422881 6.086150 4.596804 2.146966 4.439386 4.855078 4.805839 2.623031 5.956266 1.091171 4.007897 4.949965 4.326995 5.756542 6.361265 7.153330 6.007710 5.869512 2.367428 6.152279 6.335049 6.732825 1.776293 1.768500 0.000000 8.081480 7.417916 7.352284 5.817517 6.049031 5.298668 6.672214 3.858110 7.780621 3.404445 3.406513 7.133510 6.204245 2.147550 2.149630 4.661270 4.668662 1.084313 5.987875 7.028299 6.098551 7.206818 8.730211 7.633500 2.473189 2.473549 5.471535 5.166407 4.682595 5.426812 5.229832 4.682933 0.000000 5.973707 4.692158 2.493852 2.086328 4.478576 3.354228 5.263655 3.990797 6.370315 4.354199 4.837048 4.869840 2.118336 5.418895 5.808229 4.203981 5.178747 6.059862 1.096601 2.612787 5.800810 4.851358 6.890176 7.178023 5.996796 6.608982 4.267386 3.501864 5.187192 4.444257 5.797188 5.930237 7.000453 0.000000 6.117253 4.992856 3.148927 2.011743 4.144865 2.786755 4.922724 2.779478 6.246713 2.818305 3.674904 4.956206 2.181599 3.711285 4.386721 2.904547 4.465491 4.404961 1.090583 3.280313 5.141924 4.714599 6.918074 6.866100 4.260408 5.275399 3.348795 2.271198 3.831183 4.065349 5.187265 5.177429 5.303935 1.782604 0.000000 6.218352 4.039151 4.565649 2.026095 5.146096 4.306093 6.518489 4.642367 7.143577 5.702941 4.424483 4.926321 3.938140 6.419629 5.342787 6.436307 3.819103 6.266864 3.279007 1.089845 7.114958 6.654514 7.936834 7.658095 7.337651 5.589545 6.569065 6.155450 7.465525 2.851538 4.583128 4.026083 7.095014 3.592189 4.029004 0.000000 4.598031 2.518922 3.044428 2.099005 3.749551 3.156903 5.038081 3.990080 5.562863 5.142471 4.135119 3.363627 2.685464 6.164996 5.370591 5.652470 3.533732 6.263691 2.701068 1.095152 5.788639 5.109216 6.271255 6.195500 7.095932 5.832745 5.509559 5.474694 6.737209 2.469365 3.978132 4.161383 7.245768 3.007636 3.700421 1.782693 0.000000 6.180926 4.250063 3.675450 2.089145 5.178021 4.295938 6.330987 4.975879 7.045593 5.837712 5.249725 4.990434 3.387630 6.782694 6.296266 6.152845 4.930716 6.985611 2.647116 1.097806 7.040016 6.171414 7.655553 7.774493 7.577755 6.784814 6.168800 5.659992 7.204432 3.917092 5.577916 5.422469 7.895251 2.407592 3.580100 1.784249 1.789062 0.000000 C14H18N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4068,-1.0236,.7547;-2.3509,.9021,1.2949;-1.5995,1.0256,-1.7946;.8999,2.6949,-.2492;-1.2752,-.8105,.1336;-.2235,-.0211,-.3128;-1.7678,-1.9261,-.6774;1.103,-.4262,.0763;-3.0329,-2.2656,.1154;1.9268,-1.0491,-.8777;1.5266,-.2148,1.3991;-2.3441,-.1789,.7786;-.5158,.9642,-1.246;3.2114,-1.4396,-.4861;2.8132,-.6292,1.7479;1.4781,-1.2862,-2.301;.6264,.4293,2.4165;3.6524,-1.2315,.8153;.575,2.026,-1.449;-.1628,3.5092,.2536;-1.05,-2.747,-.6958;-1.9905,-1.5898,-1.6941;-3.8655,-2.5904,-.5057;-2.8381,-3.0062,.8952;3.863,-1.918,-1.2093;3.1617,-.4662,2.7619;.4208,-1.5442,-2.3663;1.626,-.3982,-2.925;2.0544,-2.0954,-2.7527;.108,1.2902,1.9989;-.1478,-.268,2.7497;1.1973,.7443,3.2915;4.6505,-1.5411,1.1046;.1882,2.714,-2.2103;1.5009,1.5764,-1.8096;.2281,4.0069,1.1408;-1.0375,2.9105,.5292;-.4579,4.2649,-.4859; 0.4603141 0.3184625 0.2769938 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= 942 RedAO= T EigKep= 1.52D-06 NBF= 942 NBsUse= 938 1.00D-06 EigRej= 8.30D-07 NBFU= 938 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= 1058 1055 1055 1058 1058 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -955.020765496221 -955.082741058443 -0.061975562221 -955.082636690582 0.000104367860 -955.083027243117 -0.000390552535 -955.083099419931 -0.000072176814 -955.083107511795 -0.000008091864 -955.083108235217 -0.000000723422 -955.083108320209 -0.000000084992 -955.083108331542 -0.000000011332 -955.083108332070 -0.000000000528 -955.083108332281 -0.000000000211 -955.083108332178 0.000000000103 -955.083108332174 0.000000000005 -955.083108332 13 9.509070541273e+02 -5.665915879273e+03 2.041649080118e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244441822 LenY= 4243312916 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. PT36376.600S 2022-07-19T16:13:30.000 -19.17727 -19.13701 -19.11205 -19.10730 -14.39006 -14.38851 -10.32557 -10.28653 -10.25289 -10.23236 -10.23196 -10.22279 -10.20539 -10.20115 -10.19544 -10.18511 -10.18417 -10.18215 -10.17948 -10.16115 -1.13013 -1.07379 -1.04118 -1.03631 -1.01401 -0.89845 -0.85749 -0.79927 -0.78126 -0.76623 -0.74568 -0.71099 -0.69166 -0.67904 -0.66649 -0.63939 -0.62615 -0.59313 -0.56361 -0.54874 -0.53532 -0.51948 -0.50714 -0.49614 -0.48957 -0.48622 -0.48205 -0.45948 -0.45189 -0.44387 -0.44046 -0.43967 -0.43649 -0.42472 -0.42044 -0.41761 -0.41467 -0.41092 -0.40484 -0.38612 -0.38365 -0.37776 -0.36217 -0.35994 -0.35910 -0.34001 -0.31175 -0.30732 -0.29551 -0.29141 -0.28563 -0.25712 -0.25527 -0.25297 -0.03764 -0.02472 -0.01346 -0.00875 0.00212 0.00541 0.01270 0.01819 0.02300 0.02454 0.02865 0.03274 0.03464 0.04403 0.04896 0.05071 0.05513 0.06092 0.06413 0.06668 0.07145 0.07548 0.08119 0.08587 0.08974 0.09294 0.09659 0.09800 0.10089 0.10389 0.11507 0.11884 0.12274 0.12311 0.12904 0.13354 0.13436 0.13816 0.13992 0.14385 0.14520 0.14823 0.14914 0.15391 0.15652 0.16338 0.16477 0.16721 0.17172 0.17476 0.17777 0.18133 0.18193 0.18545 0.18841 0.19101 0.19565 0.19608 0.20125 0.20363 0.20779 0.20945 0.21169 0.21455 0.22050 0.22313 0.22503 0.22838 0.23132 0.23388 0.23625 0.23789 0.24243 0.24517 0.24972 0.25216 0.25812 0.26092 0.26397 0.27026 0.27273 0.27660 0.28031 0.28523 0.28723 0.29129 0.29714 0.29842 0.30269 0.30587 0.31010 0.31391 0.31662 0.31920 0.32919 0.33437 0.33626 0.33804 0.34006 0.34163 0.34528 0.34738 0.35042 0.35903 0.36013 0.36427 0.36922 0.37201 0.37892 0.38216 0.38355 0.38943 0.39439 0.39861 0.40419 0.40635 0.40795 0.41282 0.41706 0.41902 0.42156 0.42801 0.43089 0.43689 0.43753 0.44947 0.45268 0.45870 0.46262 0.46440 0.47044 0.47211 0.48000 0.48051 0.48730 0.49336 0.49512 0.49967 0.50793 0.50905 0.51307 0.52001 0.52144 0.53049 0.53381 0.53898 0.54380 0.54619 0.55157 0.55821 0.56059 0.56788 0.57552 0.57913 0.58118 0.58493 0.58717 0.59102 0.59296 0.59635 0.60025 0.60266 0.60687 0.61262 0.61868 0.62477 0.63037 0.63665 0.64309 0.64383 0.64822 0.65390 0.65734 0.65936 0.66506 0.66834 0.67546 0.67620 0.68465 0.68982 0.70017 0.70167 0.70562 0.70769 0.71101 0.72099 0.72777 0.73342 0.73598 0.74158 0.74376 0.75573 0.75989 0.76864 0.77125 0.77358 0.78119 0.78515 0.78854 0.80121 0.80219 0.80839 0.81185 0.81804 0.82534 0.82890 0.83233 0.84177 0.84968 0.85484 0.85637 0.86681 0.87441 0.87740 0.88530 0.88840 0.89143 0.90231 0.90286 0.91131 0.91942 0.92704 0.93280 0.93416 0.94472 0.95064 0.95187 0.95893 0.96186 0.96904 0.97308 0.98330 0.98936 0.99530 1.00377 1.00971 1.01987 1.02392 1.02643 1.03303 1.03886 1.04646 1.05533 1.05947 1.06604 1.07314 1.07679 1.08010 1.08316 1.09691 1.10131 1.10690 1.10928 1.11366 1.12002 1.12886 1.13389 1.13640 1.14010 1.14543 1.14647 1.14895 1.15842 1.16251 1.17097 1.17228 1.17675 1.17994 1.18440 1.19274 1.19307 1.19900 1.20635 1.20928 1.21600 1.21652 1.22122 1.22379 1.23432 1.23777 1.24330 1.24582 1.25221 1.25662 1.26064 1.26649 1.26954 1.27512 1.28313 1.28814 1.29366 1.29793 1.30168 1.30693 1.31227 1.31858 1.32478 1.32870 1.33359 1.33833 1.34404 1.35632 1.36513 1.36715 1.37811 1.38104 1.38599 1.39131 1.39627 1.40817 1.40934 1.41093 1.42383 1.42815 1.43063 1.43712 1.44571 1.44622 1.45363 1.46170 1.46618 1.47093 1.47712 1.48103 1.48864 1.49596 1.50029 1.50226 1.50789 1.51027 1.52113 1.52617 1.52704 1.53529 1.54521 1.55183 1.56336 1.57072 1.57511 1.58082 1.58677 1.59370 1.59791 1.60617 1.61314 1.62397 1.64207 1.65992 1.66483 1.66678 1.67463 1.68097 1.70067 1.70495 1.71362 1.71542 1.73326 1.74061 1.75355 1.75664 1.76029 1.76712 1.77462 1.78477 1.79481 1.81038 1.82535 1.82879 1.83076 1.84795 1.85942 1.86382 1.87828 1.88227 1.88740 1.89404 1.91644 1.93202 1.93693 1.94362 1.95167 1.96950 1.98117 1.98640 1.99643 2.00922 2.02243 2.02764 2.03518 2.03633 2.04755 2.05245 2.05933 2.06668 2.06867 2.07692 2.08863 2.10153 2.11382 2.12281 2.12397 2.13030 2.14269 2.15580 2.16056 2.17767 2.18878 2.19452 2.20327 2.20998 2.22429 2.23703 2.24777 2.26349 2.27154 2.27796 2.29205 2.29812 2.32469 2.33614 2.35179 2.35655 2.37136 2.39402 2.40690 2.41247 2.42643 2.43975 2.45244 2.46598 2.47870 2.49327 2.50505 2.51822 2.52611 2.52800 2.56650 2.57463 2.58144 2.59143 2.62015 2.63893 2.64679 2.67103 2.67885 2.71661 2.73295 2.74607 2.74859 2.76461 2.76926 2.78039 2.78607 2.79733 2.80229 2.81157 2.82100 2.83684 2.83907 2.85814 2.86295 2.87087 2.87555 2.89513 2.89759 2.90914 2.91557 2.92456 2.92874 2.92938 2.93671 2.93952 2.94955 2.95258 2.96129 2.97664 2.97948 2.99485 2.99605 3.00207 3.00723 3.01358 3.01811 3.03383 3.04065 3.04721 3.05784 3.06288 3.07057 3.07908 3.08277 3.09168 3.10223 3.11277 3.12062 3.13040 3.13862 3.14642 3.15825 3.16503 3.18839 3.19576 3.19936 3.20665 3.21398 3.22836 3.23864 3.24214 3.25254 3.25678 3.26165 3.26959 3.28018 3.28866 3.28946 3.29622 3.30914 3.31298 3.31957 3.33153 3.33832 3.34332 3.34918 3.36107 3.37053 3.37588 3.37970 3.38799 3.40298 3.41566 3.41803 3.43209 3.43660 3.45358 3.46177 3.47461 3.48232 3.48369 3.49556 3.50832 3.52482 3.53128 3.53885 3.54342 3.55143 3.56734 3.58569 3.59253 3.60312 3.60642 3.61305 3.62649 3.63825 3.64311 3.65251 3.66179 3.66643 3.68057 3.68879 3.70221 3.72026 3.72774 3.74529 3.75948 3.76153 3.78740 3.79425 3.80241 3.80317 3.81272 3.82647 3.83559 3.85205 3.85488 3.86176 3.87930 3.88725 3.89945 3.90872 3.92679 3.92958 3.94956 3.96406 3.97102 3.97436 4.00449 4.00503 4.02699 4.04206 4.05090 4.07760 4.08253 4.08919 4.10798 4.13042 4.13490 4.15060 4.15780 4.16336 4.17954 4.19359 4.19731 4.21667 4.21963 4.25224 4.26923 4.27667 4.28076 4.28795 4.29318 4.30177 4.30738 4.31823 4.32326 4.33511 4.35324 4.36468 4.37266 4.37346 4.39050 4.39265 4.39492 4.40886 4.41406 4.41636 4.42496 4.42700 4.43790 4.44211 4.45683 4.46182 4.46799 4.47839 4.48294 4.49964 4.52216 4.52938 4.53185 4.53479 4.54482 4.56527 4.57382 4.57741 4.58274 4.59073 4.61008 4.61461 4.62640 4.63154 4.64581 4.65285 4.66690 4.67355 4.68191 4.70649 4.71423 4.72863 4.73377 4.75444 4.77192 4.80646 4.82419 4.82684 4.84207 4.85447 4.89504 4.90301 4.94388 4.95940 4.97308 5.01413 5.02240 5.03979 5.06837 5.11272 5.12938 5.14663 5.14905 5.17562 5.18141 5.21089 5.27036 5.27766 5.28859 5.34199 5.36695 5.38959 5.40438 5.43317 5.44110 5.45763 5.48115 5.49613 5.50252 5.54461 5.55792 5.56226 5.57045 5.60198 5.62922 5.64315 5.65231 5.66785 5.69035 5.71894 5.72768 5.74008 5.75153 5.77882 5.80721 5.81357 5.82279 5.83681 5.84382 5.85220 5.85538 5.86222 5.87250 5.89624 5.90237 5.91134 5.93209 5.94756 5.95606 5.98148 6.03250 6.07941 6.09387 6.12330 6.15497 6.16035 6.21078 6.35479 6.37888 6.40846 6.45455 6.51211 6.57830 6.60700 6.63570 6.75582 6.94288 7.00894 7.08136 7.10576 7.13221 7.19515 7.21295 7.22717 7.24023 7.26414 7.28998 7.32103 7.32786 7.33834 7.34877 7.35890 7.37206 7.38045 7.38517 7.40365 7.41807 7.44421 7.44778 7.46664 7.47587 7.47818 7.50071 7.52112 7.52489 7.55004 7.59121 7.62008 7.64238 7.65057 7.66902 7.68261 7.69583 7.73181 7.75692 7.76642 7.83533 7.87136 7.89298 7.92266 7.96239 7.96843 7.98039 7.99416 8.00374 8.01678 8.03655 8.08577 8.11199 8.12539 8.13953 8.19198 8.20723 8.22391 8.23161 8.25816 8.31539 8.32885 8.33935 8.36048 8.40984 8.41811 8.48018 8.49587 8.54877 8.58354 8.61081 8.77153 9.37950 10.46821 10.57429 10.64234 10.70253 10.73375 10.90721 11.11618 11.32007 11.44045 11.93265 14.41337 14.43345 14.46167 14.47992 14.49546 14.49855 14.50059 14.50942 14.53511 14.58932 14.70475 14.73625 14.76805 14.85738 14.94576 15.02036 15.06840 15.14441 15.15041 15.22429 24.20591 24.30802 24.31999 24.39581 24.42629 24.46474 24.49090 24.97363 24.97595 25.14860 25.21145 25.36784 25.37963 25.76794 36.06740 36.17759 50.24048 50.26920 50.50136 50.55722 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 O O O O 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 -0.704477 -0.746644 -0.758695 -0.542903 -0.851625 0.790367 0.097157 0.278126 -0.104089 0.207933 0.269337 1.250087 0.583337 -0.259914 -0.318537 -0.706499 -0.831158 -0.267721 -0.106322 -0.232058 0.182915 0.173138 0.166006 0.155470 0.126622 0.128150 0.184339 0.173878 0.139214 0.229889 0.172056 0.125843 0.133156 0.174070 0.183739 0.142127 0.232532 0.131157 -0.00000 2.7553 -3.9851 -1.3143 5.0200 -123.9367 -109.8907 -116.8808 7.3576 1.8076 2.5403 -7.0340 7.0120 0.0219 7.3576 1.8076 2.5403 12.9395 15.0820 5.6975 -35.7588 -46.4590 -10.5426 19.2441 -0.4104 -6.8256 -0.9017 -3062.7046 -1808.2313 -1313.1437 35.9389 71.6937 56.2542 10.7946 -10.0982 4.7486 -798.2153 -736.9582 -524.5838 15.2744 -14.3269 30.1702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-329 APULGAR 2022-07-19T00:00:00.000 0 Single Point oxadixyl CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-955.0831083 RMSD=1.300e-09 Dipole=-1.5242004,-0.696304,1.0453037 Quadrupole=-7.3383828,4.8583609,2.4800219,0.0505119,1.4919855,-4.3044004 PG=C01 [X(C14H18N2O4)] 0 2.6206054654 -2.4545414579 -0.141433775 0 2.3083342625 -0.6315631379 -1.4431288447 0 2.0251588811 0.9367293521 1.3109355844 0 0.1715599319 2.7267379725 -0.8757485555 0 0.8128843515 -1.208335022 0.2509420479 0 0.1939211651 0.03366833 0.3031608227 0 0.9425490511 -2.0290320072 1.4570056509 0 -1.2234686075 0.0639695946 0.0474067488 0 1.8859189983 -3.1082461669 0.9188029172 0 -2.1029439358 0.2246793146 1.1325516744 0 -1.6885819214 -0.0949017436 -1.2687433867 0 1.9572353793 -1.3401530547 -0.5432433845 0 0.9413036043 1.1001082281 0.7839991712 0 -3.4764946207 0.2498532326 0.8706429059 0 -3.0679952096 -0.0727256764 -1.4820864246 0 -1.6125831035 0.3902139192 2.5521870333 0 -0.7383292365 -0.2915984173 -2.4170693517 0 -3.9564136426 0.1030996586 -0.425331288 0 0.3599644447 2.4936630199 0.5036120217 0 1.3952802966 2.8044859101 -1.6117274389 0 -0.0231061582 -2.4306848236 1.7660515842 0 1.3924353993 -1.4482908569 2.2673663223 0 2.6025679651 -3.4701599632 1.6535851024 0 1.3379071449 -3.949289494 0.486480128 0 -4.170510687 0.376991744 1.6944967973 0 -3.4460369227 -0.1844364751 -2.4924310018 0 -0.7293676623 -0.2140839283 2.7603941326 0 -1.342619301 1.4296206138 2.7682037146 0 -2.3930581345 0.1074993308 3.260664973 0 0.1100846306 0.386720233 -2.3505305231 0 -0.3266850035 -1.305166189 -2.4138906639 0 -1.2476045513 -0.1362948109 -3.3695257313 0 -5.0242146104 0.1232272049 -0.6127655061 0 1.0627042374 3.2085862769 0.9481065869 0 -0.6178348294 2.6145062256 0.9712410405 0 1.1185624082 3.0382627022 -2.6396072869 0 1.9430031145 1.856387405 -1.5901022148 0 2.036534436 3.6038202566 -1.2179827594