Gaussian 16 GINC-VELLON PAULAPLA Optimization benomyl CONF6 water EM64L-G16RevC.01 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266848/Gau-22748.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266848/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization benomyl CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2184 1.3309 1.4237 1.2215 1.4049 1.3828 1.4259 1.4507 1.3272 1.0188 1.3778 1.3406 1.0104 1.305 1.3567 1.5214 1.5247 1.0934 1.0939 1.0874 1.093 1.3925 1.3869 1.521 1.094 1.0941 1.3811 1.3902 1.0764 1.387 1.0812 1.0905 1.0915 1.0914 1.3923 1.0814 1.0813 1.0864 1.0902 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 117.2055 108.6508 123.4431 127.8377 123.2009 119.2866 116.7169 110.7153 126.9696 122.3149 119.7437 114.2592 107.3616 109.3859 108.9956 110.0736 106.44 111.9233 108.9448 109.258 109.9935 109.7518 106.8314 106.2352 133.6179 120.141 112.3655 109.1973 110.7065 109.6744 108.5202 106.1865 107.1781 130.0122 122.8088 107.2201 122.7083 130.0716 118.3069 126.1463 115.5395 117.3629 122.5133 120.1238 116.9669 121.1754 121.8576 111.347 111.2125 111.3854 107.5179 107.6221 107.5584 121.9724 118.6075 119.4201 120.7472 119.5062 119.7465 122.5014 109.5739 127.9244 105.9039 111.8046 111.7944 108.9764 108.9647 109.2814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 0.2544 -179.5925 179.4892 -61.9451 60.9431 0.0165 179.0974 177.2179 -3.7012 0.1278 -179.8999 -176.9151 3.0572 -5.4972 173.5805 171.1447 -9.7776 -125.991 -4.1326 112.24 43.4489 165.3073 -78.32 -6.8003 174.2053 -176.4919 4.5137 0.2397 -179.4188 -179.8849 0.4566 -0.228 179.8024 179.8897 -0.0799 -177.9406 2.0249 178.3513 -1.4851 -63.725 175.0202 57.7599 175.2801 54.0254 -63.235 60.1703 -61.0845 -178.3448 -178.712 -56.7901 59.7725 -58.6266 63.2953 179.8579 57.7624 179.6843 -63.7531 -0.1505 179.5382 -179.3811 0.3076 -179.2424 0.7315 -0.2628 179.7111 179.527 -60.5818 59.3865 57.8767 177.7679 -62.2637 -57.7172 62.174 -177.8576 179.5081 -0.3988 -0.1037 179.9894 0.0352 -179.9806 -179.9393 0.0449 -0.1295 179.9633 179.7766 -0.1306 0.1658 -179.9272 -179.8183 0.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 591 A 570 A 900 591 1702.4867341426 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.33D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.25D-07 NBFU= 568 Berny optimization. local minimum Step number 35 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00234 0.00344 0.00380 0.00485 0.00553 0.01011 0.01438 0.01925 0.02096 0.02109 0.02175 0.02192 0.02205 0.02225 0.02230 0.02242 0.02293 0.02302 0.02374 0.02533 0.02807 0.03176 0.03479 0.03630 0.03746 0.04830 0.04874 0.05031 0.05478 0.05553 0.05605 0.05707 0.08406 0.08664 0.09321 0.10225 0.10742 0.12094 0.12210 0.12500 0.12662 0.14115 0.15730 0.15968 0.15994 0.16001 0.16007 0.16018 0.16036 0.16049 0.16092 0.16167 0.16304 0.21374 0.21908 0.21998 0.22299 0.22658 0.23192 0.23596 0.24227 0.24959 0.25101 0.25670 0.25929 0.26558 0.28795 0.29978 0.30224 0.31299 0.32368 0.34079 0.34363 0.34388 0.34449 0.34570 0.34651 0.34670 0.34744 0.34782 0.34820 0.35186 0.35279 0.35830 0.35846 0.35863 0.35967 0.36607 0.37233 0.38678 0.41845 0.43084 0.43581 0.44284 0.45273 0.45855 0.46151 0.47127 0.47879 0.48094 0.49851 0.50110 0.54291 0.54870 0.60630 0.64654 0.80005 0.88378 0.92865 0.96792 -1.49516991e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.32665 2.55750 2.72971 2.33098 2.67955 2.63805 2.71878 2.76973 2.51684 1.93001 2.62449 2.55342 1.91544 2.48727 2.57248 2.88260 2.89711 2.06946 2.07219 2.06469 2.06942 2.64791 2.63068 2.89096 2.07201 2.07002 2.62170 2.64019 2.03612 2.63477 2.04599 2.06706 2.06922 2.06921 2.64556 2.04769 2.04740 2.05587 2.06170 2.06172 2.03050 1.89131 2.16260 2.22921 2.11676 2.11222 2.05109 1.93312 2.23308 2.11698 2.08541 1.99859 1.87193 1.90740 1.90405 1.91568 1.86081 1.93547 1.89612 1.90798 1.92457 1.92574 1.87261 1.85815 2.32382 2.10119 1.95912 1.90130 1.92304 1.91671 1.90260 1.85838 1.86984 2.27416 2.13918 1.87236 2.14556 2.26526 2.07434 2.18140 2.02741 2.04783 2.12241 2.11295 2.04212 2.11037 2.13070 1.94372 1.93631 1.93843 1.88081 1.88226 1.87967 2.12656 2.07156 2.08506 2.10949 2.08452 2.08918 2.12754 1.91553 2.24012 1.83712 1.92841 1.92814 1.92421 1.92425 1.92034 0.00046 -3.14120 -3.14006 -1.06299 1.06614 -0.00008 -3.13406 -3.12922 0.01999 -0.00019 -3.14101 3.12834 -0.01248 0.05524 -3.07843 -3.07141 0.07810 -3.05655 -0.93877 1.09955 0.17179 2.28957 -1.95529 0.02901 -3.12105 3.08678 -0.06328 -0.00045 3.13724 3.13682 -0.00867 0.00040 3.14115 -3.13721 0.00354 3.13127 -0.00936 -3.13492 0.00659 -1.14808 3.03414 0.96858 3.01972 0.91876 -1.14681 1.00893 -1.09203 3.12559 -3.10255 -0.97593 1.05670 -1.00493 1.12170 -3.12886 1.02806 -3.12850 -1.09587 0.00031 -3.13775 3.13546 -0.00260 3.13588 -0.00611 0.00276 -3.13923 3.13906 -1.04917 1.04083 1.02125 3.11621 -1.07698 -1.00856 1.08640 -3.10678 -3.13686 0.00417 0.00031 3.14134 -0.00081 3.14053 3.14117 -0.00067 0.00167 -3.14088 -3.13935 0.00129 -0.00145 3.14110 3.14040 -0.00024 0.00000 0.00000 0.00000 -0.00000 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 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-0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00003 0.00001 -0.00005 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00011 -0.00010 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 -0.00010 -0.00010 0.00005 0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 2.32666 2.55750 2.72971 2.33098 2.67955 2.63804 2.71878 2.76972 2.51684 1.93002 2.62449 2.55343 1.91544 2.48727 2.57249 2.88262 2.89711 2.06946 2.07219 2.06470 2.06942 2.64791 2.63068 2.89095 2.07201 2.07002 2.62170 2.64019 2.03612 2.63476 2.04599 2.06706 2.06921 2.06921 2.64556 2.04769 2.04740 2.05587 2.06171 2.06172 2.03050 1.89131 2.16260 2.22920 2.11678 2.11221 2.05107 1.93312 2.23308 2.11698 2.08540 1.99861 1.87193 1.90739 1.90404 1.91569 1.86081 1.93549 1.89612 1.90798 1.92454 1.92575 1.87261 1.85815 2.32382 2.10119 1.95912 1.90130 1.92305 1.91671 1.90260 1.85838 1.86984 2.27416 2.13918 1.87236 2.14556 2.26526 2.07434 2.18141 2.02741 2.04783 2.12241 2.11295 2.04212 2.11037 2.13070 1.94373 1.93631 1.93843 1.88081 1.88226 1.87967 2.12656 2.07156 2.08506 2.10949 2.08452 2.08918 2.12753 1.91554 2.24011 1.83712 1.92841 1.92814 1.92421 1.92426 1.92034 0.00048 -3.14118 -3.14010 -1.06303 1.06610 -0.00002 -3.13397 -3.12915 0.02008 -0.00026 -3.14106 3.12826 -0.01254 0.05526 -3.07846 -3.07138 0.07809 -3.05666 -0.93890 1.09943 0.17186 2.28962 -1.95524 0.02906 -3.12095 3.08667 -0.06334 -0.00047 3.13718 3.13681 -0.00872 0.00045 3.14117 -3.13716 0.00356 3.13124 -0.00936 -3.13490 0.00662 -1.14816 3.03406 0.96851 3.01965 0.91868 -1.14687 1.00887 -1.09209 3.12554 -3.10261 -0.97599 1.05664 -1.00499 1.12163 -3.12892 1.02799 -3.12857 -1.09594 0.00028 -3.13774 3.13542 -0.00261 3.13587 -0.00613 0.00277 -3.13924 3.13895 -1.04927 1.04073 1.02115 3.11611 -1.07708 -1.00866 1.08630 -3.10689 -3.13680 0.00421 0.00032 3.14133 -0.00082 3.14052 3.14118 -0.00067 0.00167 -3.14087 -3.13934 0.00130 -0.00145 3.14110 3.14040 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000543 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.824902e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2312 1.3534 1.4445 1.2335 1.418 1.396 1.4387 1.4657 1.3319 1.0213 1.3888 1.3512 1.0136 1.3162 1.3613 1.5254 1.5331 1.0951 1.0966 1.0926 1.0951 1.4012 1.3921 1.5298 1.0965 1.0954 1.3873 1.3971 1.0775 1.3943 1.0827 1.0938 1.095 1.095 1.4 1.0836 1.0834 1.0879 1.091 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.339 108.3638 123.9077 127.724 121.2817 121.0216 117.5187 110.7595 127.9459 121.2941 119.4851 114.5108 107.254 109.2862 109.0937 109.7605 106.6168 110.8944 108.6394 109.3194 110.2695 110.3369 107.2928 106.4642 133.145 120.3895 112.2496 108.9362 110.1823 109.8193 109.0112 106.4773 107.1341 130.2998 122.5657 107.2784 122.9317 129.7899 118.8511 124.985 116.1621 117.3321 121.605 121.0628 117.0047 120.9154 122.0799 111.3671 110.9421 111.0638 107.7624 107.8456 107.6973 121.8431 118.6919 119.465 120.8647 119.434 119.7013 121.899 109.7519 128.3492 105.2591 110.4898 110.4743 110.2492 110.2517 110.0275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 0.0266 -179.9778 -179.9124 -60.9049 61.0853 -0.0046 -179.5682 -179.2912 1.1452 -0.011 -179.9668 179.2405 -0.7153 3.165 -176.381 -175.979 4.475 -175.1275 -53.7875 62.9998 9.8429 131.1829 -112.0298 1.6622 -178.8231 176.8597 -3.6256 -0.0259 179.7506 179.7266 -0.497 0.0229 179.9746 -179.7486 0.203 179.4088 -0.5362 -179.6176 0.3777 -65.7803 173.8434 55.4955 173.0171 52.6408 -65.7072 57.8077 -62.5686 179.0834 -177.7631 -55.9166 60.5445 -57.578 64.2686 -179.2704 58.9034 -179.25 -62.789 0.018 -179.7797 179.6489 -0.1488 179.6728 -0.3499 0.158 -179.8647 179.855 -60.1129 59.6354 58.5134 178.5456 -61.7061 -57.7861 62.2461 -178.0056 -179.7286 0.2389 0.018 179.9854 -0.0465 179.9391 179.976 -0.0384 0.0956 -179.959 -179.8714 0.074 -0.0828 179.9719 179.9317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0368407396 PCM SMD-Coulomb. 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3.591339 5.940963 2.519117 4.862240 8.365510 7.308891 2.445582 8.621333 1.387343 3.610439 4.914108 2.852380 0.000000 6.557960 4.712521 6.809257 6.547652 4.476364 7.622978 5.258005 2.542994 3.923602 7.958123 1.529828 8.527590 6.341405 5.785816 8.916846 9.909063 0.000000 4.286895 8.039499 6.820615 3.768080 5.847204 4.109244 5.891544 8.267185 6.927162 2.382421 8.805726 2.742619 4.593120 4.551317 1.397131 2.430349 10.240910 0.000000 5.276350 7.879844 6.325557 4.161880 6.456652 3.716911 5.890817 8.915910 7.697980 2.775330 9.313056 2.371767 4.581942 5.260303 2.444542 1.394259 10.684511 1.399972 0.000000 5.565996 1.353370 1.233502 3.617961 3.989178 2.854769 1.361300 5.261070 5.218420 4.577550 4.887517 4.206842 2.312862 4.352134 5.963027 5.358283 5.620504 6.811370 6.566379 0.000000 7.668911 1.444499 2.657611 5.929582 5.743401 5.151085 3.557827 6.153523 6.644478 6.953438 5.414944 6.532031 4.680230 6.440296 8.336160 7.587225 5.516144 9.179750 8.861097 2.377589 0.000000 4.888410 5.934983 7.570450 5.731656 3.382677 7.444176 5.444270 1.095113 2.125346 7.023184 2.155922 7.964545 6.098014 4.533657 7.641988 9.317669 2.758306 9.035073 9.781508 6.348725 7.127075 0.000000 4.637173 4.573392 6.181092 4.850536 2.691788 6.272944 4.182511 1.096554 2.152725 6.199620 2.165526 6.948290 4.957235 3.942338 7.024110 8.311940 2.779586 8.366290 8.932275 4.982158 5.767735 1.757417 0.000000 2.725597 6.044213 7.020457 4.051989 2.089402 6.085921 4.708028 2.162264 1.092589 5.121123 3.505782 6.260955 4.851973 2.693936 5.501384 7.518230 4.699977 6.883448 7.768191 5.933529 7.438856 2.410526 2.505897 0.000000 2.868099 5.842018 6.884883 4.088115 2.099869 6.063314 4.592915 2.164992 1.095092 5.206083 2.799870 6.301363 4.809234 2.764695 5.653685 7.579097 4.213706 7.035431 7.878895 5.781638 7.220642 2.498214 3.065213 1.761902 0.000000 5.115513 5.019239 6.672138 5.449831 3.420629 6.839740 4.775604 2.154894 2.783490 6.766178 1.096462 7.510620 5.552709 4.533884 7.561315 8.858866 2.163345 8.893639 9.468345 5.497017 6.122443 2.502842 3.063813 3.754270 2.562907 0.000000 4.917371 3.291269 5.048348 4.550971 2.777947 5.569353 3.285756 2.170032 2.837456 5.944387 1.095407 6.455674 4.297567 3.982982 6.976405 7.826763 2.152225 8.252665 8.624431 3.845709 4.450722 3.066803 2.521519 3.849625 3.148504 1.755984 0.000000 3.156112 3.281915 4.176153 2.469337 1.021320 3.805216 1.872281 2.602046 2.175826 3.886703 2.842120 4.506380 2.454600 2.018393 4.932246 5.892892 4.110791 6.209183 6.613367 3.055554 4.722778 3.665978 2.622891 2.917622 2.838200 3.378367 2.236438 0.000000 2.340482 7.527780 6.915950 2.928761 4.333466 4.405457 5.311758 6.582340 5.131876 2.161248 7.293581 3.409809 4.219919 3.014879 1.077471 3.929810 8.768113 2.160183 3.421517 6.518801 8.854111 7.214309 6.801013 4.967452 5.165116 7.315447 6.949926 4.973963 0.000000 6.250375 6.844571 4.896734 4.408097 6.717958 2.844859 5.259006 9.085278 8.133153 3.424826 9.238215 2.154153 4.127809 5.798780 3.934946 1.082690 10.450183 3.422433 2.172469 5.492486 7.550499 10.079887 8.977011 8.401038 8.437735 9.516460 8.368670 6.537883 5.012405 0.000000 7.229929 4.726917 6.857650 7.041591 5.146030 7.916596 5.562104 3.498026 4.743553 8.434922 2.180881 8.896745 6.701774 6.406529 9.453022 10.255826 1.093843 10.737751 11.098810 5.738514 5.332694 3.765024 3.785357 5.618746 4.901683 2.508909 2.491501 4.676806 9.371348 10.728264 0.000000 6.825270 4.363488 6.530750 6.617660 4.640714 7.537961 5.136042 2.805625 4.245703 8.033935 2.176426 8.515921 6.290739 5.965465 9.057119 9.890808 1.094982 10.355786 10.729119 5.367723 5.067807 3.116764 2.594636 4.910948 4.773075 3.078406 2.514245 4.152897 8.971809 10.379725 1.768126 0.000000 6.984918 5.787327 7.865084 7.280958 5.066097 8.534760 6.208891 2.803740 4.222511 8.676189 2.177948 9.357235 7.221447 6.362010 9.532027 10.742745 1.094978 10.890910 11.435823 6.662390 6.590124 2.570036 3.136508 4.850820 4.418563 2.525184 3.071031 4.877519 9.274739 11.341773 1.769059 1.768308 0.000000 4.796559 9.076601 7.902801 4.690033 6.605813 5.191200 6.904423 8.962781 7.555052 3.364498 9.579490 3.826157 5.622331 5.280769 2.140050 3.404980 11.041406 1.083593 2.150929 7.868990 10.242098 9.652290 9.103977 7.410788 7.594193 9.611490 9.101286 7.071985 2.473468 4.312490 11.571898 11.193009 11.629294 0.000000 6.299972 8.824339 7.137868 5.243386 7.539552 4.638903 6.901707 9.998327 8.771748 3.858607 10.389837 3.359656 5.604771 6.335936 3.417306 2.145336 11.757856 2.153328 1.083437 7.490887 9.732560 10.858787 10.006202 8.818611 8.935424 10.533931 9.688619 7.689773 4.305586 2.501839 12.156219 11.795263 12.516409 2.469803 0.000000 8.149313 2.024188 3.713915 6.619782 6.068124 6.092558 4.243267 6.036274 6.761387 7.751048 5.183378 7.454733 5.470706 6.936870 9.112552 8.570047 4.991205 10.040543 9.809101 3.248617 1.087919 6.914926 5.641685 7.575099 7.332546 5.922681 4.343343 5.061249 9.543753 8.586987 4.713845 4.481859 6.027314 11.086260 10.712598 0.000000 8.038286 2.092886 2.659036 6.207716 6.240010 5.218988 3.923502 6.813349 7.200940 7.127460 5.941981 6.590358 4.915423 6.827695 8.509537 7.553890 6.115902 9.269016 8.858983 2.683223 1.091007 7.802036 6.559713 8.061746 7.655193 6.501343 4.925533 5.241680 9.088897 7.430627 5.792878 5.815257 7.203209 10.338311 9.681515 1.787587 0.000000 8.065843 2.092702 2.661570 6.213911 6.226672 5.222698 3.923785 6.747886 7.197871 7.134924 6.194613 6.596481 4.918950 6.838177 8.516835 7.559360 6.287728 9.275898 8.865206 2.684266 1.091016 7.724544 6.220401 7.886721 7.875098 6.983079 5.259819 5.220517 9.096396 7.434768 6.208294 5.707751 7.333705 10.345322 9.687464 1.787621 1.787709 0.000000 5.472546 3.994331 2.083383 3.176640 4.943801 1.013609 2.723929 6.992903 6.402666 3.233068 6.917469 2.165059 2.067852 4.533376 4.508579 2.920915 7.946826 4.892463 4.266766 2.649937 4.708549 8.066723 6.798487 6.899994 6.847553 7.342170 5.942234 4.405766 5.392503 2.864574 8.147095 7.793075 8.920956 5.973084 5.055042 5.729669 4.673895 4.676638 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4220658 0.2044501 0.1393378 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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.31D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.12D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 1.90285788e-01 1.14233068e+00 -5.29755336e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008940088 -0.017563577 -0.000514660 0.013273811 -0.005709781 -0.001410120 -0.009298670 0.016435566 0.003735315 -0.000340775 -0.004086020 -0.001107880 0.004006099 0.001583359 -0.001319719 -0.003069536 0.010071896 0.002102142 0.007997935 -0.002066646 -0.000814747 0.000900602 -0.001721285 0.001020684 0.002599027 -0.006320962 -0.001712891 -0.003887822 -0.002860030 -0.000557742 0.000225095 0.002554421 -0.000753607 -0.004618328 0.002557306 0.000732189 0.002265950 0.000711339 -0.000103514 0.005530620 0.006965057 -0.000558026 0.000012811 -0.005605642 -0.001324945 -0.001757380 0.004840132 0.000999361 0.002662068 0.000597180 0.001696599 -0.003890229 -0.003436086 -0.000734483 -0.004931902 0.001808970 0.000438553 -0.004357607 -0.010112136 -0.002253892 0.007937610 0.010586947 0.002501630 0.001095439 -0.001502406 -0.000189005 -0.001022092 0.000625322 0.001409929 -0.001915727 -0.000207852 0.000261669 0.000636996 0.000701262 -0.001609195 0.000470581 -0.000478077 -0.001843926 -0.001122557 0.000330990 0.000016856 0.000161810 0.002441804 0.000715220 0.001688874 -0.000310972 -0.000095586 0.000334558 0.001222891 0.000228378 0.001518334 0.001923243 -0.000327851 -0.001217164 0.000002199 0.002106076 0.001166846 -0.002227779 -0.000292155 -0.001207174 -0.001110147 -0.000190064 -0.001547810 0.000491989 0.000105719 0.001382178 -0.001470231 -0.000353117 -0.002192723 -0.000432560 -0.001598347 -0.002202217 -0.001109412 0.001142237 0.001652557 0.001879727 0.000452915 0.017563577 0.004035197 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.413410394237 -989.413411117430 -0.000000723192 -989.413411121923 -0.000000004493 -989.413411122486 -0.000000000563 -989.413411122852 -0.000000000365 -989.413411123011 -0.000000000160 -989.413411123 6 9.853012017376e+02 -5.676601029117e+03 2.017468774428e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82992.600S Thu Mar 17 09:36:34 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.499672 -0.134195 -0.430736 -0.198330 -0.259406 -0.274642 -0.644526 -0.210418 -0.248684 1.028041 -0.090598 0.375508 0.417681 0.173016 -0.591711 -0.671535 -0.631751 -0.443388 -0.236615 0.261191 -0.165082 0.159611 0.161431 0.180014 0.182545 0.147936 0.149217 0.420257 0.177216 0.165228 0.147128 0.146302 0.145906 0.167704 0.169272 0.183135 0.174679 0.176816 0.421453 -0.00000 -19.17151 -19.11716 -19.11047 -14.39980 -14.38105 -14.34158 -14.31599 -10.33206 -10.32604 -10.31969 -10.23457 -10.23243 -10.21678 -10.20288 -10.18767 -10.18683 -10.18177 -10.17998 -10.16357 -10.15890 -10.15017 -1.11780 -1.08717 -1.05294 -1.02442 -0.95157 -0.93487 -0.92461 -0.86269 -0.79579 -0.76751 -0.76296 -0.73766 -0.72602 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0.25374 0.25501 0.25783 0.26514 0.27095 0.27448 0.27478 0.27879 0.28092 0.28301 0.28563 0.28878 0.29347 0.29783 0.30194 0.30324 0.30892 0.31008 0.31242 0.31619 0.31705 0.32400 0.32716 0.32839 0.33026 0.33739 0.34717 0.35158 0.35552 0.35898 0.36166 0.36848 0.37378 0.38551 0.38881 0.40066 0.40996 0.41730 0.41913 0.42700 0.43124 0.44457 0.44612 0.45191 0.45403 0.45850 0.46688 0.47222 0.48512 0.48823 0.49390 0.50265 0.51165 0.51579 0.52373 0.52964 0.53719 0.53781 0.54148 0.54917 0.55854 0.56957 0.57176 0.57509 0.58211 0.58478 0.59036 0.60197 0.60873 0.61096 0.61878 0.62018 0.62495 0.63378 0.64552 0.64871 0.65722 0.65941 0.66205 0.66719 0.67239 0.67679 0.68781 0.69668 0.69945 0.70618 0.70931 0.71367 0.71809 0.72625 0.73114 0.73343 0.73807 0.74084 0.75051 0.75330 0.75922 0.76727 0.77136 0.77919 0.78526 0.79874 0.80529 0.82079 0.82983 0.83550 0.84910 0.85725 0.86002 0.86605 0.88069 0.88331 0.89836 0.91084 0.91490 0.92229 0.92809 0.93936 0.95349 0.96182 0.96665 0.98048 0.98931 0.99825 1.00312 1.00835 1.01139 1.02262 1.02932 1.03993 1.04446 1.05521 1.06932 1.07198 1.08299 1.08782 1.09779 1.10406 1.11503 1.11676 1.12729 1.13467 1.13769 1.14328 1.14973 1.15849 1.16241 1.17009 1.17597 1.20038 1.20876 1.21616 1.24324 1.25013 1.27145 1.28408 1.29012 1.30317 1.31251 1.32158 1.34519 1.35782 1.36021 1.37459 1.39464 1.39660 1.42903 1.44663 1.45271 1.46953 1.47601 1.49042 1.49708 1.50028 1.51393 1.53002 1.53311 1.54375 1.55273 1.55359 1.56283 1.56342 1.56557 1.57385 1.58048 1.58562 1.58714 1.59773 1.60650 1.61253 1.62407 1.63898 1.64597 1.65207 1.65826 1.66878 1.67250 1.68542 1.69047 1.70367 1.70595 1.71295 1.71811 1.72801 1.73232 1.73449 1.74837 1.74969 1.76218 1.77005 1.78009 1.80285 1.81420 1.82012 1.84463 1.85337 1.86793 1.87437 1.87646 1.88297 1.88816 1.89029 1.90043 1.90562 1.91715 1.92142 1.93490 1.95984 1.96135 1.98761 2.00389 2.00910 2.02087 2.02893 2.04834 2.05561 2.06589 2.09931 2.10791 2.11533 2.12018 2.12529 2.13075 2.16003 2.17797 2.18575 2.19768 2.20409 2.20951 2.22008 2.22519 2.24888 2.27280 2.29517 2.30909 2.31314 2.32567 2.33480 2.35337 2.37734 2.39566 2.40339 2.42356 2.42948 2.44379 2.46853 2.47803 2.48541 2.49116 2.49470 2.51494 2.52657 2.53538 2.54030 2.54343 2.54795 2.55535 2.58300 2.58960 2.59875 2.61283 2.61927 2.62980 2.64859 2.65903 2.66895 2.67083 2.68132 2.69375 2.70444 2.71841 2.72169 2.72542 2.73420 2.74342 2.75373 2.75956 2.77336 2.77625 2.78148 2.80299 2.80454 2.81456 2.82110 2.82365 2.83019 2.85180 2.85404 2.85875 2.87258 2.87733 2.88593 2.88852 2.90325 2.91063 2.92722 2.93541 2.94668 2.94988 2.96972 2.98884 3.00198 3.02478 3.02720 3.04780 3.05230 3.05999 3.07317 3.12657 3.14517 3.20793 3.21122 3.24908 3.28725 3.31187 3.32250 3.33710 3.34543 3.36394 3.40449 3.40930 3.43797 3.46636 3.49347 3.53071 3.55177 3.57338 3.61734 3.63390 3.66275 3.68595 3.71748 3.74937 3.77931 3.78684 3.80785 3.81967 3.83387 3.85156 3.87094 3.87440 3.89227 3.89498 3.92477 3.93610 3.97435 3.97915 4.03748 4.04068 4.07055 4.09175 4.12144 4.12599 4.21400 4.21839 4.35947 4.47632 4.71140 4.78892 4.83907 4.89774 4.95580 4.97779 5.03501 5.05818 5.10060 5.17685 5.25896 5.32475 5.34414 5.43884 5.70294 5.81065 5.88338 23.62085 23.81902 23.84878 23.87474 23.88501 23.90313 23.92180 23.94946 23.95486 23.96753 23.98505 24.06239 24.09761 24.18621 35.52488 35.65268 35.70032 35.73080 49.92039 50.00404 50.03997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.499975 -0.158474 -0.426715 -0.164271 -0.348717 -0.279286 -0.624228 -0.398181 -0.165438 1.049908 -0.018262 0.288740 0.399415 0.237773 -0.585478 -0.594912 -0.656559 -0.420392 -0.244167 0.228365 -0.151642 0.166897 0.169358 0.181679 0.189386 0.147400 0.139494 0.441240 0.181766 0.167509 0.149090 0.147496 0.147899 0.170341 0.172026 0.183707 0.177272 0.175849 0.424088 -0.00000 1.11111976e-01 1.10715389e+00 6.97431113e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2824 2.8141 0.1773 2.8338 -98.6926 -128.7580 -126.9138 -7.3691 0.6509 -0.7177 19.4288 -10.6365 -8.7923 -7.3691 0.6509 -0.7177 -53.6847 54.1384 2.0193 48.5917 32.9368 -2.8939 22.6467 7.8848 3.3037 1.2560 -6277.3381 -3211.4647 -209.3384 54.3602 20.9727 78.0681 -2.8652 -3.3782 1.5601 -1375.6077 -1264.9772 -550.0766 -1.5489 7.8179 8.9625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.4134111 7.068E-9 2.32E-6 13.3633576,-6.7220411,-6.6413165,-6.995249,1.6026247,-1.4347329 C01 [X(C14H18N4O3)] 0.1654565 1.0673839 0.2762524 -0.000002182 0.000000446 -0.000004037 0.000004131 0.000002457 0.000000010 0.000001083 -0.000000122 0.000001931 0.000000541 0.000005807 -0.000002925 -0.000007205 -0.000001637 -0.000001062 0.000000414 0.000001572 0.000003747 0.000000307 -0.000002637 0.000002855 0.000006502 -0.000000353 -0.000002286 -0.000003268 0.000001271 -0.000004213 -0.000000577 0.000000646 0.000000812 -0.000000539 -0.000000466 -0.000002751 -0.000000904 -0.000000555 -0.000000991 -0.000001194 -0.000003378 0.000003342 0.000004440 -0.000001108 0.000006523 -0.000001457 0.000000319 0.000004466 -0.000001412 0.000000215 0.000003982 -0.000001343 0.000000230 -0.000003044 -0.000000800 0.000001781 0.000002799 0.000000416 0.000001015 0.000004108 -0.000003103 -0.000003396 -0.000000232 0.000001539 -0.000003058 0.000001183 0.000000202 -0.000000504 -0.000003524 -0.000000357 -0.000001213 -0.000001765 0.000000951 -0.000000358 -0.000001558 -0.000001433 0.000001899 -0.000001467 -0.000000671 0.000001157 -0.000003029 0.000001124 -0.000001269 -0.000001535 0.000000524 0.000000196 -0.000003799 -0.000000267 0.000001386 0.000000042 0.000000940 0.000000762 0.000004063 0.000000352 -0.000000978 -0.000003825 0.000000318 -0.000000626 -0.000003620 -0.000000138 -0.000001016 -0.000003682 -0.000000536 0.000001242 0.000002642 -0.000000320 0.000001012 0.000004218 0.000001099 -0.000000500 0.000000087 0.000000788 0.000000226 0.000000925 0.000001509 -0.000000405 0.000000712 0.000000524 -0.000000061 0.000000900 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-VELLON PAULAPLA Optimization benomyl CONF6 water EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization benomyl CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2312 1.3534 1.4445 1.2335 1.418 1.396 1.4387 1.4657 1.3319 1.0213 1.3888 1.3512 1.0136 1.3162 1.3613 1.5254 1.5331 1.0951 1.0966 1.0926 1.0951 1.4012 1.3921 1.5298 1.0965 1.0954 1.3873 1.3971 1.0775 1.3943 1.0827 1.0938 1.095 1.095 1.4 1.0836 1.0834 1.0879 1.091 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.339 108.3638 123.9077 127.724 121.2817 121.0216 117.5187 110.7595 127.9459 121.2941 119.4851 114.5108 107.254 109.2862 109.0937 109.7605 106.6168 110.8944 108.6394 109.3194 110.2695 110.3369 107.2928 106.4642 133.145 120.3895 112.2496 108.9362 110.1823 109.8193 109.0112 106.4773 107.1341 130.2998 122.5657 107.2784 122.9317 129.7899 118.8511 124.985 116.1621 117.3321 121.605 121.0628 117.0047 120.9154 122.0799 111.3671 110.9421 111.0638 107.7624 107.8456 107.6973 121.8431 118.6919 119.465 120.8647 119.434 119.7013 121.899 109.7519 128.3492 105.2591 110.4898 110.4743 110.2492 110.2517 110.0275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 0.0266 -179.9778 -179.9124 -60.9049 61.0853 -0.0046 -179.5682 -179.2912 1.1452 -0.011 -179.9668 179.2405 -0.7153 3.165 -176.381 -175.979 4.475 -175.1275 -53.7875 62.9998 9.8429 131.1829 -112.0298 1.6622 -178.8231 176.8597 -3.6256 -0.0259 179.7506 179.7266 -0.497 0.0229 179.9746 -179.7486 0.203 179.4088 -0.5362 -179.6176 0.3777 -65.7803 173.8434 55.4955 173.0171 52.6408 -65.7072 57.8077 -62.5686 179.0834 -177.7631 -55.9166 60.5445 -57.578 64.2686 -179.2704 58.9034 -179.25 -62.789 0.018 -179.7797 179.6489 -0.1488 179.6728 -0.3499 0.158 -179.8647 179.855 -60.1129 59.6354 58.5134 178.5456 -61.7061 -57.7861 62.2461 -178.0056 -179.7286 0.2389 0.018 179.9854 -0.0465 179.9391 179.976 -0.0384 0.0956 -179.959 -179.8714 0.074 -0.0828 179.9719 179.9317 -0.0136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00116 0.00179 0.00193 0.00274 0.00404 0.00430 0.00433 0.00448 0.00951 0.01172 0.01238 0.01522 0.01597 0.01695 0.01722 0.01885 0.01974 0.02373 0.02426 0.02789 0.03008 0.03027 0.03447 0.03532 0.03740 0.03768 0.03826 0.03894 0.04437 0.04480 0.04529 0.05144 0.05632 0.07180 0.07372 0.08064 0.08215 0.08327 0.09312 0.09953 0.10566 0.10731 0.11796 0.11969 0.12102 0.12128 0.12197 0.12468 0.12645 0.13038 0.13684 0.15744 0.16333 0.17495 0.18471 0.18543 0.18684 0.19177 0.19301 0.19395 0.20651 0.21656 0.22293 0.22511 0.23606 0.24025 0.24462 0.24739 0.27225 0.27830 0.28000 0.29573 0.30280 0.31425 0.32135 0.32428 0.32462 0.32677 0.32795 0.32929 0.33068 0.33409 0.33487 0.33747 0.33823 0.34060 0.34555 0.35534 0.35769 0.35810 0.36127 0.36405 0.36811 0.37338 0.38198 0.39546 0.39970 0.41309 0.41625 0.45100 0.45690 0.46450 0.48263 0.49083 0.50038 0.51616 0.53464 0.70965 0.74367 0.75608 0.81939 Angle between quadratic step and forces= 75.24 degrees. 1 2 0.00014923 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.32665 2.55750 2.72971 2.33098 2.67955 2.63805 2.71878 2.76973 2.51684 1.93001 2.62449 2.55342 1.91544 2.48727 2.57248 2.88260 2.89711 2.06946 2.07219 2.06469 2.06942 2.64791 2.63068 2.89096 2.07201 2.07002 2.62170 2.64019 2.03612 2.63477 2.04599 2.06706 2.06922 2.06921 2.64556 2.04769 2.04740 2.05587 2.06170 2.06172 2.03050 1.89131 2.16260 2.22921 2.11676 2.11222 2.05109 1.93312 2.23308 2.11698 2.08541 1.99859 1.87193 1.90740 1.90405 1.91568 1.86081 1.93547 1.89612 1.90798 1.92457 1.92574 1.87261 1.85815 2.32382 2.10119 1.95912 1.90130 1.92304 1.91671 1.90260 1.85838 1.86984 2.27416 2.13918 1.87236 2.14556 2.26526 2.07434 2.18140 2.02741 2.04783 2.12241 2.11295 2.04212 2.11037 2.13070 1.94372 1.93631 1.93843 1.88081 1.88226 1.87967 2.12656 2.07156 2.08506 2.10949 2.08452 2.08918 2.12754 1.91553 2.24012 1.83712 1.92841 1.92814 1.92421 1.92425 1.92034 0.00046 -3.14120 -3.14006 -1.06299 1.06614 -0.00008 -3.13406 -3.12922 0.01999 -0.00019 -3.14101 3.12834 -0.01248 0.05524 -3.07843 -3.07141 0.07810 -3.05655 -0.93877 1.09955 0.17179 2.28957 -1.95529 0.02901 -3.12105 3.08678 -0.06328 -0.00045 3.13724 3.13682 -0.00867 0.00040 3.14115 -3.13721 0.00354 3.13127 -0.00936 -3.13492 0.00659 -1.14808 3.03414 0.96858 3.01972 0.91876 -1.14681 1.00893 -1.09203 3.12559 -3.10255 -0.97593 1.05670 -1.00493 1.12170 -3.12886 1.02806 -3.12850 -1.09587 0.00031 -3.13775 3.13546 -0.00260 3.13588 -0.00611 0.00276 -3.13923 3.13906 -1.04917 1.04083 1.02125 3.11621 -1.07698 -1.00856 1.08640 -3.10678 -3.13686 0.00417 0.00031 3.14134 -0.00081 3.14053 3.14117 -0.00067 0.00167 -3.14088 -3.13935 0.00129 -0.00145 3.14110 3.14040 -0.00024 0.00000 0.00000 0.00000 -0.00000 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 0.00001 -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 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0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00003 -0.00010 -0.00010 -0.00011 0.00005 0.00010 0.00009 0.00014 -0.00005 -0.00005 -0.00009 -0.00009 0.00005 0.00001 0.00009 0.00006 -0.00016 -0.00017 -0.00017 0.00011 0.00009 0.00010 0.00010 0.00014 -0.00016 -0.00012 -0.00000 -0.00007 -0.00009 -0.00016 0.00003 0.00003 0.00011 0.00011 -0.00009 -0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00012 -0.00012 -0.00011 -0.00012 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00010 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00003 0.00003 -0.00007 -0.00001 -0.00004 -0.00007 0.00002 -0.00001 -0.00020 -0.00020 -0.00020 -0.00021 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 0.00008 0.00007 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00003 -0.00010 -0.00010 -0.00011 0.00005 0.00010 0.00009 0.00014 -0.00005 -0.00005 -0.00009 -0.00009 0.00005 0.00001 0.00009 0.00006 -0.00016 -0.00017 -0.00017 0.00011 0.00009 0.00010 0.00010 0.00014 -0.00016 -0.00012 -0.00000 -0.00007 -0.00009 -0.00016 0.00003 0.00003 0.00011 0.00011 -0.00009 -0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00012 -0.00012 -0.00011 -0.00012 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00010 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00003 0.00003 -0.00007 -0.00001 -0.00004 -0.00007 0.00002 -0.00001 -0.00020 -0.00020 -0.00020 -0.00021 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 0.00008 0.00007 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 2.32665 2.55751 2.72970 2.33098 2.67955 2.63804 2.71879 2.76973 2.51683 1.93002 2.62449 2.55343 1.91544 2.48728 2.57248 2.88262 2.89710 2.06946 2.07219 2.06469 2.06942 2.64791 2.63068 2.89095 2.07201 2.07002 2.62170 2.64019 2.03612 2.63476 2.04599 2.06707 2.06921 2.06921 2.64556 2.04769 2.04740 2.05587 2.06171 2.06172 2.03050 1.89131 2.16260 2.22920 2.11678 2.11220 2.05107 1.93311 2.23308 2.11698 2.08540 1.99860 1.87194 1.90739 1.90404 1.91569 1.86081 1.93548 1.89612 1.90798 1.92455 1.92575 1.87262 1.85815 2.32382 2.10119 1.95912 1.90130 1.92305 1.91671 1.90260 1.85838 1.86984 2.27416 2.13918 1.87236 2.14556 2.26526 2.07434 2.18142 2.02740 2.04783 2.12240 2.11295 2.04212 2.11037 2.13070 1.94373 1.93630 1.93843 1.88081 1.88226 1.87967 2.12656 2.07156 2.08506 2.10949 2.08452 2.08918 2.12753 1.91554 2.24012 1.83712 1.92841 1.92815 1.92421 1.92425 1.92033 0.00049 -3.14118 -3.14017 -1.06310 1.06603 -0.00003 -3.13395 -3.12914 0.02013 -0.00024 -3.14106 3.12825 -0.01257 0.05529 -3.07842 -3.07132 0.07816 -3.05671 -0.93894 1.09939 0.17190 2.28967 -1.95519 0.02911 -3.12091 3.08663 -0.06340 -0.00045 3.13717 3.13673 -0.00883 0.00043 3.14118 -3.13710 0.00365 3.13119 -0.00944 -3.13492 0.00659 -1.14820 3.03403 0.96846 3.01960 0.91864 -1.14692 1.00882 -1.09213 3.12549 -3.10266 -0.97603 1.05660 -1.00503 1.12159 -3.12896 1.02796 -3.12860 -1.09597 0.00029 -3.13771 3.13539 -0.00261 3.13584 -0.00618 0.00277 -3.13924 3.13886 -1.04937 1.04064 1.02105 3.11601 -1.07718 -1.00876 1.08620 -3.10698 -3.13678 0.00424 0.00031 3.14133 -0.00082 3.14052 3.14119 -0.00065 0.00167 -3.14087 -3.13934 0.00130 -0.00145 3.14110 3.14040 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000794 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.397747e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2312 1.3534 1.4445 1.2335 1.418 1.396 1.4387 1.4657 1.3319 1.0213 1.3888 1.3512 1.0136 1.3162 1.3613 1.5254 1.5331 1.0951 1.0966 1.0926 1.0951 1.4012 1.3921 1.5298 1.0965 1.0954 1.3873 1.3971 1.0775 1.3943 1.0827 1.0938 1.095 1.095 1.4 1.0836 1.0834 1.0879 1.091 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.339 108.3638 123.9077 127.724 121.2817 121.0216 117.5187 110.7595 127.9459 121.2941 119.4851 114.5108 107.254 109.2862 109.0937 109.7605 106.6168 110.8944 108.6394 109.3194 110.2695 110.3369 107.2928 106.4642 133.145 120.3895 112.2496 108.9362 110.1823 109.8193 109.0112 106.4773 107.1341 130.2998 122.5657 107.2784 122.9317 129.7899 118.8511 124.985 116.1621 117.3321 121.605 121.0628 117.0047 120.9154 122.0799 111.3671 110.9421 111.0638 107.7624 107.8456 107.6973 121.8431 118.6919 119.465 120.8647 119.434 119.7013 121.899 109.7519 128.3492 105.2591 110.4898 110.4743 110.2492 110.2517 110.0275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 0.0266 -179.9778 -179.9124 -60.9049 61.0853 -0.0046 -179.5682 -179.2912 1.1452 -0.011 -179.9668 179.2405 -0.7153 3.165 -176.381 -175.979 4.475 -175.1275 -53.7875 62.9998 9.8429 131.1829 -112.0298 1.6622 -178.8231 176.8597 -3.6256 -0.0259 179.7506 179.7266 -0.497 0.0229 179.9746 -179.7486 0.203 179.4088 -0.5362 -179.6176 0.3777 -65.7803 173.8434 55.4955 173.0171 52.6408 -65.7072 57.8077 -62.5686 179.0834 -177.7631 -55.9166 60.5445 -57.578 64.2686 -179.2704 58.9034 -179.25 -62.789 0.018 -179.7797 179.6489 -0.1488 179.6728 -0.3499 0.158 -179.8647 179.855 -60.1129 59.6354 58.5134 178.5456 -61.7061 -57.7861 62.2461 -178.0056 -179.7286 0.2389 0.018 179.9854 -0.0465 179.9391 179.976 -0.0384 0.0956 -179.959 -179.8714 0.074 -0.0828 179.9719 179.9317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 591 A 570 A 570 900 591 77 77 1684.4418165204 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363221948 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.239275 0.000000 6.340843 2.262171 0.000000 2.301147 4.600657 4.176168 0.000000 2.273789 4.301619 5.040195 2.352331 0.000000 4.490861 4.185685 2.711628 2.212486 4.185142 0.000000 4.210010 2.220356 2.336311 2.383064 2.704201 2.415479 0.000000 4.295911 4.904953 6.480206 4.797546 2.463701 6.400588 4.352776 0.000000 2.809627 5.252523 6.350868 3.729445 1.465678 5.649049 4.035787 1.525406 0.000000 2.826235 5.731903 4.817940 1.417957 3.681999 2.244740 3.542528 6.142929 4.955083 0.000000 5.087783 4.304098 6.105065 5.182533 3.075440 6.465796 4.232296 1.533083 2.572468 6.571225 0.000000 4.173029 5.510262 4.088200 2.258367 4.589477 1.388818 3.542568 6.995482 5.987437 1.401215 7.242083 0.000000 3.618339 3.455063 2.780199 1.395996 2.882941 1.351214 1.316207 5.050932 4.345968 2.281812 5.148457 2.254971 0.000000 1.231212 5.012466 5.180392 1.438716 1.331856 3.614637 2.992047 3.722338 2.439110 2.521230 4.344572 3.645883 2.544891 0.000000 2.904973 7.089266 6.198375 2.578422 4.490598 3.565667 4.879943 6.889166 5.532698 1.392095 7.470018 2.423815 3.656919 3.177618 0.000000 5.254819 6.699551 4.999970 3.591339 5.940963 2.519117 4.862240 8.365510 7.308891 2.445582 8.621333 1.387343 3.610439 4.914108 2.852380 0.000000 6.557960 4.712521 6.809257 6.547652 4.476364 7.622978 5.258005 2.542994 3.923602 7.958123 1.529828 8.527590 6.341405 5.785816 8.916846 9.909063 0.000000 4.286895 8.039499 6.820615 3.768080 5.847204 4.109244 5.891544 8.267185 6.927162 2.382421 8.805726 2.742619 4.593120 4.551317 1.397131 2.430349 10.240910 0.000000 5.276350 7.879844 6.325557 4.161880 6.456652 3.716911 5.890817 8.915910 7.697980 2.775330 9.313056 2.371767 4.581942 5.260303 2.444542 1.394259 10.684511 1.399972 0.000000 5.565996 1.353370 1.233502 3.617961 3.989178 2.854769 1.361300 5.261070 5.218420 4.577550 4.887517 4.206842 2.312862 4.352134 5.963027 5.358283 5.620504 6.811370 6.566379 0.000000 7.668911 1.444499 2.657611 5.929582 5.743401 5.151085 3.557827 6.153523 6.644478 6.953438 5.414944 6.532031 4.680230 6.440296 8.336160 7.587225 5.516144 9.179750 8.861097 2.377589 0.000000 4.888410 5.934983 7.570450 5.731656 3.382677 7.444176 5.444270 1.095113 2.125346 7.023184 2.155922 7.964545 6.098014 4.533657 7.641988 9.317669 2.758306 9.035073 9.781508 6.348725 7.127075 0.000000 4.637173 4.573392 6.181092 4.850536 2.691788 6.272944 4.182511 1.096554 2.152725 6.199620 2.165526 6.948290 4.957235 3.942338 7.024110 8.311940 2.779586 8.366290 8.932275 4.982158 5.767735 1.757417 0.000000 2.725597 6.044213 7.020457 4.051989 2.089402 6.085921 4.708028 2.162264 1.092589 5.121123 3.505782 6.260955 4.851973 2.693936 5.501384 7.518230 4.699977 6.883448 7.768191 5.933529 7.438856 2.410526 2.505897 0.000000 2.868099 5.842018 6.884883 4.088115 2.099869 6.063314 4.592915 2.164992 1.095092 5.206083 2.799870 6.301363 4.809234 2.764695 5.653685 7.579097 4.213706 7.035431 7.878895 5.781638 7.220642 2.498214 3.065213 1.761902 0.000000 5.115513 5.019239 6.672138 5.449831 3.420629 6.839740 4.775604 2.154894 2.783490 6.766178 1.096462 7.510620 5.552709 4.533884 7.561315 8.858866 2.163345 8.893639 9.468345 5.497017 6.122443 2.502842 3.063813 3.754270 2.562907 0.000000 4.917371 3.291269 5.048348 4.550971 2.777947 5.569353 3.285756 2.170032 2.837456 5.944387 1.095407 6.455674 4.297567 3.982982 6.976405 7.826763 2.152225 8.252665 8.624431 3.845709 4.450722 3.066803 2.521519 3.849625 3.148504 1.755984 0.000000 3.156112 3.281915 4.176153 2.469337 1.021320 3.805216 1.872281 2.602046 2.175826 3.886703 2.842120 4.506380 2.454600 2.018393 4.932246 5.892892 4.110791 6.209183 6.613367 3.055554 4.722778 3.665978 2.622891 2.917622 2.838200 3.378367 2.236438 0.000000 2.340482 7.527780 6.915950 2.928761 4.333466 4.405457 5.311758 6.582340 5.131876 2.161248 7.293581 3.409809 4.219919 3.014879 1.077471 3.929810 8.768113 2.160183 3.421517 6.518801 8.854111 7.214309 6.801013 4.967452 5.165116 7.315447 6.949926 4.973963 0.000000 6.250375 6.844571 4.896734 4.408097 6.717958 2.844859 5.259006 9.085278 8.133153 3.424826 9.238215 2.154153 4.127809 5.798780 3.934946 1.082690 10.450183 3.422433 2.172469 5.492486 7.550499 10.079887 8.977011 8.401038 8.437735 9.516460 8.368670 6.537883 5.012405 0.000000 7.229929 4.726917 6.857650 7.041591 5.146030 7.916596 5.562104 3.498026 4.743553 8.434922 2.180881 8.896745 6.701774 6.406529 9.453022 10.255826 1.093843 10.737751 11.098810 5.738514 5.332694 3.765024 3.785357 5.618746 4.901683 2.508909 2.491501 4.676806 9.371348 10.728264 0.000000 6.825270 4.363488 6.530750 6.617660 4.640714 7.537961 5.136042 2.805625 4.245703 8.033935 2.176426 8.515921 6.290739 5.965465 9.057119 9.890808 1.094982 10.355786 10.729119 5.367723 5.067807 3.116764 2.594636 4.910948 4.773075 3.078406 2.514245 4.152897 8.971809 10.379725 1.768126 0.000000 6.984918 5.787327 7.865084 7.280958 5.066097 8.534760 6.208891 2.803740 4.222511 8.676189 2.177948 9.357235 7.221447 6.362010 9.532027 10.742745 1.094978 10.890910 11.435823 6.662390 6.590124 2.570036 3.136508 4.850820 4.418563 2.525184 3.071031 4.877519 9.274739 11.341773 1.769059 1.768308 0.000000 4.796559 9.076601 7.902801 4.690033 6.605813 5.191200 6.904423 8.962781 7.555052 3.364498 9.579490 3.826157 5.622331 5.280769 2.140050 3.404980 11.041406 1.083593 2.150929 7.868990 10.242098 9.652290 9.103977 7.410788 7.594193 9.611490 9.101286 7.071985 2.473468 4.312490 11.571898 11.193009 11.629294 0.000000 6.299972 8.824339 7.137868 5.243386 7.539552 4.638903 6.901707 9.998327 8.771748 3.858607 10.389837 3.359656 5.604771 6.335936 3.417306 2.145336 11.757856 2.153328 1.083437 7.490887 9.732560 10.858787 10.006202 8.818611 8.935424 10.533931 9.688619 7.689773 4.305586 2.501839 12.156219 11.795263 12.516409 2.469803 0.000000 8.149313 2.024188 3.713915 6.619782 6.068124 6.092558 4.243267 6.036274 6.761387 7.751048 5.183378 7.454733 5.470706 6.936870 9.112552 8.570047 4.991205 10.040543 9.809101 3.248617 1.087919 6.914926 5.641685 7.575099 7.332546 5.922681 4.343343 5.061249 9.543753 8.586987 4.713845 4.481859 6.027314 11.086260 10.712598 0.000000 8.038286 2.092886 2.659036 6.207716 6.240010 5.218988 3.923502 6.813349 7.200940 7.127460 5.941981 6.590358 4.915423 6.827695 8.509537 7.553890 6.115902 9.269016 8.858983 2.683223 1.091007 7.802036 6.559713 8.061746 7.655193 6.501343 4.925533 5.241680 9.088897 7.430627 5.792878 5.815257 7.203209 10.338311 9.681515 1.787587 0.000000 8.065843 2.092702 2.661570 6.213911 6.226672 5.222698 3.923785 6.747886 7.197871 7.134924 6.194613 6.596481 4.918950 6.838177 8.516835 7.559360 6.287728 9.275898 8.865206 2.684266 1.091016 7.724544 6.220401 7.886721 7.875098 6.983079 5.259819 5.220517 9.096396 7.434768 6.208294 5.707751 7.333705 10.345322 9.687464 1.787621 1.787709 0.000000 5.472546 3.994331 2.083383 3.176640 4.943801 1.013609 2.723929 6.992903 6.402666 3.233068 6.917469 2.165059 2.067852 4.533376 4.508579 2.920915 7.946826 4.892463 4.266766 2.649937 4.708549 8.066723 6.798487 6.899994 6.847553 7.342170 5.942234 4.405766 5.392503 2.864574 8.147095 7.793075 8.920956 5.973084 5.055042 5.729669 4.673895 4.676638 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4220658 0.2044501 0.1393378 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.31D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.12D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413411122913 -989.413411123 1 9.853011996447e+02 -5.676601023270e+03 2.017468770675e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12099 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 3.06D+02 9.84D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 3.80D+01 1.23D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 3.05D-01 7.79D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.36D-03 2.77D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.79D-06 1.23D-04. 101 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.36D-09 5.16D-06. 36 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 6.64D-12 2.32D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 9.93D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 725 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.625 35.921 333.200 7.726 -0.602 185.909 392.979 27.923 342.913 8.090 -0.095 192.332 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27732.300S Thu Mar 17 10:35:31 2022 -19.17151 -19.11716 -19.11047 -14.39980 -14.38105 -14.34158 -14.31599 -10.33206 -10.32604 -10.31969 -10.23457 -10.23243 -10.21678 -10.20288 -10.18767 -10.18683 -10.18177 -10.17998 -10.16357 -10.15890 -10.15017 -1.11780 -1.08717 -1.05294 -1.02442 -0.95157 -0.93487 -0.92461 -0.86269 -0.79579 -0.76751 -0.76296 -0.73766 -0.72602 -0.69646 -0.65547 -0.64248 -0.62874 -0.60179 -0.59401 -0.57916 -0.55297 -0.54790 -0.54311 -0.52558 -0.50901 -0.49280 -0.48812 -0.48533 -0.46734 -0.46314 -0.45564 -0.45289 -0.44591 -0.43964 -0.43397 -0.42243 -0.41683 -0.41297 -0.38293 -0.38088 -0.37310 -0.37125 -0.36735 -0.36714 -0.34162 -0.34119 -0.33395 -0.32755 -0.32431 -0.31633 -0.30698 -0.30096 -0.28478 -0.27531 -0.25393 -0.23306 -0.04826 -0.02324 -0.00485 0.00139 0.01284 0.01726 0.02289 0.02819 0.03073 0.03336 0.03626 0.04228 0.04593 0.05008 0.05077 0.05433 0.06201 0.06350 0.06926 0.06964 0.07356 0.07981 0.08076 0.08471 0.08828 0.09045 0.09382 0.09944 0.10246 0.10620 0.11135 0.11958 0.12270 0.12525 0.12664 0.13263 0.13609 0.13769 0.14094 0.14532 0.14947 0.15438 0.15529 0.15834 0.15925 0.16401 0.16456 0.16755 0.17087 0.17235 0.18025 0.18440 0.18641 0.18797 0.19009 0.19503 0.19556 0.20055 0.20296 0.20317 0.20508 0.20868 0.21118 0.21394 0.21774 0.21883 0.22412 0.22836 0.23117 0.23555 0.23728 0.23855 0.23982 0.24377 0.24735 0.24813 0.25374 0.25501 0.25783 0.26514 0.27095 0.27448 0.27478 0.27879 0.28092 0.28301 0.28563 0.28878 0.29347 0.29783 0.30194 0.30324 0.30892 0.31008 0.31242 0.31619 0.31705 0.32400 0.32716 0.32839 0.33026 0.33739 0.34717 0.35158 0.35552 0.35898 0.36166 0.36848 0.37378 0.38551 0.38881 0.40066 0.40996 0.41730 0.41913 0.42700 0.43124 0.44457 0.44612 0.45191 0.45403 0.45850 0.46688 0.47222 0.48512 0.48823 0.49390 0.50265 0.51165 0.51579 0.52373 0.52964 0.53719 0.53781 0.54148 0.54917 0.55854 0.56957 0.57176 0.57509 0.58211 0.58478 0.59036 0.60197 0.60873 0.61096 0.61878 0.62018 0.62495 0.63378 0.64552 0.64871 0.65722 0.65941 0.66205 0.66719 0.67239 0.67679 0.68781 0.69668 0.69945 0.70618 0.70931 0.71367 0.71809 0.72625 0.73114 0.73343 0.73807 0.74084 0.75051 0.75330 0.75922 0.76727 0.77136 0.77919 0.78526 0.79874 0.80529 0.82079 0.82983 0.83550 0.84910 0.85725 0.86002 0.86605 0.88069 0.88331 0.89836 0.91084 0.91490 0.92229 0.92809 0.93936 0.95349 0.96182 0.96665 0.98048 0.98931 0.99825 1.00312 1.00835 1.01139 1.02262 1.02932 1.03993 1.04446 1.05521 1.06933 1.07198 1.08299 1.08782 1.09779 1.10406 1.11503 1.11676 1.12729 1.13467 1.13769 1.14328 1.14973 1.15849 1.16241 1.17009 1.17597 1.20038 1.20876 1.21616 1.24324 1.25013 1.27145 1.28408 1.29012 1.30317 1.31251 1.32158 1.34519 1.35782 1.36021 1.37459 1.39464 1.39660 1.42903 1.44663 1.45271 1.46953 1.47601 1.49042 1.49708 1.50028 1.51393 1.53002 1.53311 1.54375 1.55273 1.55359 1.56283 1.56342 1.56557 1.57385 1.58048 1.58562 1.58714 1.59773 1.60650 1.61253 1.62407 1.63898 1.64597 1.65207 1.65826 1.66878 1.67250 1.68542 1.69048 1.70367 1.70595 1.71295 1.71811 1.72801 1.73232 1.73449 1.74837 1.74969 1.76218 1.77005 1.78009 1.80285 1.81420 1.82012 1.84463 1.85337 1.86793 1.87437 1.87646 1.88297 1.88816 1.89029 1.90043 1.90562 1.91715 1.92142 1.93490 1.95984 1.96135 1.98761 2.00389 2.00910 2.02087 2.02893 2.04834 2.05561 2.06589 2.09931 2.10791 2.11533 2.12018 2.12529 2.13075 2.16003 2.17797 2.18575 2.19768 2.20409 2.20951 2.22008 2.22519 2.24888 2.27280 2.29517 2.30909 2.31314 2.32567 2.33480 2.35337 2.37734 2.39566 2.40339 2.42356 2.42948 2.44379 2.46853 2.47803 2.48541 2.49116 2.49470 2.51494 2.52657 2.53538 2.54030 2.54343 2.54795 2.55535 2.58300 2.58960 2.59875 2.61283 2.61927 2.62980 2.64859 2.65903 2.66895 2.67083 2.68132 2.69375 2.70444 2.71841 2.72169 2.72542 2.73420 2.74342 2.75373 2.75956 2.77336 2.77625 2.78148 2.80299 2.80454 2.81456 2.82110 2.82365 2.83019 2.85180 2.85404 2.85875 2.87258 2.87733 2.88593 2.88852 2.90325 2.91063 2.92722 2.93541 2.94668 2.94988 2.96972 2.98884 3.00198 3.02478 3.02720 3.04780 3.05230 3.05999 3.07317 3.12657 3.14517 3.20793 3.21122 3.24908 3.28725 3.31187 3.32250 3.33710 3.34543 3.36394 3.40449 3.40930 3.43797 3.46636 3.49347 3.53071 3.55177 3.57338 3.61734 3.63390 3.66275 3.68594 3.71748 3.74937 3.77931 3.78684 3.80785 3.81967 3.83387 3.85156 3.87094 3.87440 3.89227 3.89498 3.92477 3.93610 3.97435 3.97915 4.03748 4.04068 4.07055 4.09175 4.12144 4.12599 4.21400 4.21839 4.35947 4.47632 4.71140 4.78892 4.83907 4.89774 4.95580 4.97779 5.03501 5.05818 5.10060 5.17685 5.25896 5.32475 5.34414 5.43884 5.70294 5.81065 5.88338 23.62085 23.81902 23.84878 23.87474 23.88501 23.90313 23.92180 23.94946 23.95486 23.96753 23.98505 24.06239 24.09761 24.18621 35.52488 35.65268 35.70032 35.73080 49.92039 50.00404 50.03997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.499975 -0.158474 -0.426716 -0.164271 -0.348717 -0.279286 -0.624229 -0.398181 -0.165438 1.049909 -0.018263 0.288739 0.399415 0.237773 -0.585477 -0.594913 -0.656559 -0.420391 -0.244167 0.228366 -0.151641 0.166897 0.169358 0.181679 0.189386 0.147400 0.139494 0.441240 0.181766 0.167509 0.149090 0.147496 0.147899 0.170341 0.172026 0.183707 0.177272 0.175849 0.424088 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.499975 -0.158474 -0.426716 -0.164271 0.092523 0.144802 -0.624229 -0.061926 0.205627 1.049909 0.268631 0.288739 0.399415 0.237773 -0.403711 -0.427404 -0.212074 -0.250050 -0.072141 0.228366 0.385186 -0.00000 1.11111362e-01 1.10714977e+00 6.97434357e-02 4.01625177e+02 3.59209722e+01 3.33200361e+02 7.72644931e+00 -6.01611969e-01 1.85909256e+02 -2.8779 -0.0006 -0.0001 0.0004 4.5531 8.5409 16.2204 39.8742 47.5293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5507 39.8643 47.5038 51.3976 57.2147 66.5679 80.8877 97.4278 121.1946 135.5229 158.9144 182.4763 211.2324 226.0993 256.7231 264.8063 271.7251 280.2839 293.1888 315.4243 346.2200 380.6983 405.9460 412.8511 433.8462 510.5797 552.4378 558.2379 581.7649 631.3545 651.4656 661.5963 728.3266 730.8477 747.7107 750.4383 756.2278 761.8183 771.9272 793.4456 818.5820 851.9417 865.8775 870.1127 893.8452 951.3580 953.3658 967.8028 981.6572 992.9301 1008.9089 1035.5405 1043.2860 1071.3703 1105.1119 1118.8511 1143.7622 1150.2811 1166.8374 1171.4056 1174.6279 1202.6650 1206.5549 1227.5325 1256.4107 1274.6076 1281.7045 1292.6823 1310.1577 1326.9960 1350.3928 1352.4455 1387.6615 1392.9742 1402.1297 1407.5714 1410.4684 1463.9188 1469.7256 1473.1217 1477.2695 1480.6430 1480.7245 1491.1457 1494.6971 1501.4301 1506.3402 1570.0494 1596.1603 1630.0902 1638.1897 1658.3520 1687.2827 3010.6821 3014.5568 3018.7400 3029.0279 3039.1213 3050.8001 3061.8634 3075.4874 3076.8250 3080.8378 3129.1473 3159.6950 3180.2302 3193.2265 3205.9007 3257.4528 3371.5458 3563.5794 3.9238 4.0820 4.2870 3.1505 6.6462 3.7819 2.6942 3.9659 3.9616 3.9326 4.2898 1.3348 3.6200 2.2874 1.4141 3.0926 6.2389 2.8001 4.1118 7.0326 6.5565 4.2444 5.2878 6.8970 3.1789 2.8531 6.3217 1.2929 2.5362 6.6786 6.3808 1.2389 4.6160 6.5014 2.2584 1.4210 1.7138 4.4060 5.3617 11.8713 3.1083 2.3404 1.3816 1.6559 4.2974 6.4431 1.3682 1.6404 2.5210 1.2838 2.2539 2.1841 2.8311 4.6985 3.2569 2.5512 2.1862 2.4356 1.9526 1.2722 1.1327 1.7911 1.4791 2.8730 1.2355 2.7719 3.7790 1.2300 2.9713 1.1957 2.7560 1.2611 3.9052 1.3949 1.2519 1.5480 5.3504 1.0681 1.1881 1.0513 1.0624 1.0566 1.0399 2.6723 1.1079 1.1142 2.7593 2.1207 4.5043 7.2820 7.9602 6.9677 9.9717 1.0563 1.0418 1.0618 1.0663 1.0956 1.0299 1.1010 1.1011 1.1037 1.1014 1.1086 1.1064 1.0881 1.0926 1.0965 1.0934 1.0827 1.0821 0.0006 0.0038 0.0057 0.0049 0.0128 0.0099 0.0104 0.0222 0.0343 0.0426 0.0638 0.0262 0.0952 0.0689 0.0549 0.1278 0.2714 0.1296 0.2082 0.4122 0.4630 0.3624 0.5134 0.6926 0.3525 0.4382 1.1367 0.2374 0.5057 1.5685 1.5955 0.3195 1.4427 2.0460 0.7439 0.4715 0.5775 1.5066 1.8824 4.4034 1.2272 1.0008 0.6103 0.7387 2.0229 3.4358 0.7327 0.9053 1.4313 0.7457 1.3517 1.3799 1.8156 3.1775 2.3435 1.8816 1.6851 1.8987 1.5664 1.0285 0.9208 1.5264 1.2686 2.5507 1.1491 2.6532 3.6577 1.2110 3.0050 1.2406 2.9611 1.3591 4.4306 1.5948 1.4501 1.8071 6.2713 1.3486 1.5120 1.3441 1.3660 1.3648 1.3434 3.5009 1.4584 1.4798 3.6888 3.0801 6.7613 11.4005 12.5864 11.2899 16.7261 5.6412 5.5780 5.7008 5.7641 5.9620 5.6476 6.0813 6.1365 6.1559 6.1596 6.3956 6.5083 6.4839 6.5641 6.6397 6.8357 7.2511 8.0963 0.6002 0.3298 1.9358 3.4786 10.9211 1.6505 0.4441 0.3313 2.9869 9.3020 4.1921 0.0983 4.8184 1.9861 0.3315 10.7620 8.2370 5.9016 6.2185 59.3873 0.2377 32.5240 8.4544 1.6574 3.5451 7.4273 1.6464 154.2254 23.7591 17.8916 29.1438 153.7907 0.5275 37.6903 10.5484 27.6808 129.6719 28.8459 11.3958 68.4571 32.4706 19.9520 0.0108 5.8020 1.0193 45.8436 5.5510 6.4399 11.4466 0.0535 24.4806 27.8543 14.4343 130.5918 90.7171 485.4127 5.0558 817.6883 38.3854 1.0257 1.7023 119.5603 158.4616 356.5197 2.5742 502.4199 420.0784 12.0059 426.2327 3.1092 130.0907 17.8741 396.5864 49.9433 4.5054 0.0382 80.1712 8.0131 133.5781 24.0619 3.5173 19.2283 14.1093 207.5591 13.3626 42.6648 28.9172 1295.9719 1570.0825 284.0221 468.5764 117.4561 1162.4945 27.6377 22.7475 101.6131 51.2656 1.7856 44.1997 47.4355 58.7869 160.0306 71.7860 29.2990 19.3677 3.1891 12.8217 4.6743 2.2242 618.1423 347.6553 -0.01 -0.00 -0.13 0.01 -0.02 -0.10 0.00 -0.01 -0.01 -0.01 -0.00 -0.05 -0.01 -0.01 -0.10 -0.00 -0.00 0.03 0.00 -0.01 -0.07 -0.03 -0.04 0.01 -0.01 -0.01 -0.14 -0.01 0.00 0.00 0.06 0.07 0.15 -0.01 0.00 0.05 -0.00 -0.01 -0.03 -0.01 -0.01 -0.10 -0.01 0.00 0.02 -0.01 0.01 0.11 0.03 0.05 0.30 -0.01 0.01 0.08 -0.01 0.01 0.13 0.00 -0.01 -0.05 0.01 -0.02 -0.09 -0.04 -0.05 -0.03 -0.10 -0.14 0.07 -0.07 -0.09 -0.23 0.07 0.08 -0.20 0.14 0.16 0.09 0.07 0.08 0.18 -0.01 -0.01 -0.08 -0.01 0.00 -0.02 -0.00 0.01 0.15 0.09 0.12 0.40 -0.05 -0.04 0.36 0.03 0.04 0.27 -0.01 0.01 0.09 -0.01 0.01 0.18 0.01 -0.02 -0.13 -0.02 0.00 -0.07 0.04 -0.03 -0.07 0.00 -0.00 0.05 -0.03 -0.03 -0.01 0.05 -0.10 0.07 0.08 -0.05 -0.12 -0.01 -0.02 0.08 -0.03 -0.03 0.07 0.02 -0.01 -0.02 0.01 -0.05 0.08 -0.00 0.03 -0.07 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AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1684.4418165204 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363221948 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.239275 0.000000 6.340843 2.262171 0.000000 2.301147 4.600657 4.176168 0.000000 2.273789 4.301619 5.040195 2.352331 0.000000 4.490861 4.185685 2.711628 2.212486 4.185142 0.000000 4.210010 2.220356 2.336311 2.383064 2.704201 2.415479 0.000000 4.295911 4.904953 6.480206 4.797546 2.463701 6.400588 4.352776 0.000000 2.809627 5.252523 6.350868 3.729445 1.465678 5.649049 4.035787 1.525406 0.000000 2.826235 5.731903 4.817940 1.417957 3.681999 2.244740 3.542528 6.142929 4.955083 0.000000 5.087783 4.304098 6.105065 5.182533 3.075440 6.465796 4.232296 1.533083 2.572468 6.571225 0.000000 4.173029 5.510262 4.088200 2.258367 4.589477 1.388818 3.542568 6.995482 5.987437 1.401215 7.242083 0.000000 3.618339 3.455063 2.780199 1.395996 2.882941 1.351214 1.316207 5.050932 4.345968 2.281812 5.148457 2.254971 0.000000 1.231212 5.012466 5.180392 1.438716 1.331856 3.614637 2.992047 3.722338 2.439110 2.521230 4.344572 3.645883 2.544891 0.000000 2.904973 7.089266 6.198375 2.578422 4.490598 3.565667 4.879943 6.889166 5.532698 1.392095 7.470018 2.423815 3.656919 3.177618 0.000000 5.254819 6.699551 4.999970 3.591339 5.940963 2.519117 4.862240 8.365510 7.308891 2.445582 8.621333 1.387343 3.610439 4.914108 2.852380 0.000000 6.557960 4.712521 6.809257 6.547652 4.476364 7.622978 5.258005 2.542994 3.923602 7.958123 1.529828 8.527590 6.341405 5.785816 8.916846 9.909063 0.000000 4.286895 8.039499 6.820615 3.768080 5.847204 4.109244 5.891544 8.267185 6.927162 2.382421 8.805726 2.742619 4.593120 4.551317 1.397131 2.430349 10.240910 0.000000 5.276350 7.879844 6.325557 4.161880 6.456652 3.716911 5.890817 8.915910 7.697980 2.775330 9.313056 2.371767 4.581942 5.260303 2.444542 1.394259 10.684511 1.399972 0.000000 5.565996 1.353370 1.233502 3.617961 3.989178 2.854769 1.361300 5.261070 5.218420 4.577550 4.887517 4.206842 2.312862 4.352134 5.963027 5.358283 5.620504 6.811370 6.566379 0.000000 7.668911 1.444499 2.657611 5.929582 5.743401 5.151085 3.557827 6.153523 6.644478 6.953438 5.414944 6.532031 4.680230 6.440296 8.336160 7.587225 5.516144 9.179750 8.861097 2.377589 0.000000 4.888410 5.934983 7.570450 5.731656 3.382677 7.444176 5.444270 1.095113 2.125346 7.023184 2.155922 7.964545 6.098014 4.533657 7.641988 9.317669 2.758306 9.035073 9.781508 6.348725 7.127075 0.000000 4.637173 4.573392 6.181092 4.850536 2.691788 6.272944 4.182511 1.096554 2.152725 6.199620 2.165526 6.948290 4.957235 3.942338 7.024110 8.311940 2.779586 8.366290 8.932275 4.982158 5.767735 1.757417 0.000000 2.725597 6.044213 7.020457 4.051989 2.089402 6.085921 4.708028 2.162264 1.092589 5.121123 3.505782 6.260955 4.851973 2.693936 5.501384 7.518230 4.699977 6.883448 7.768191 5.933529 7.438856 2.410526 2.505897 0.000000 2.868099 5.842018 6.884883 4.088115 2.099869 6.063314 4.592915 2.164992 1.095092 5.206083 2.799870 6.301363 4.809234 2.764695 5.653685 7.579097 4.213706 7.035431 7.878895 5.781638 7.220642 2.498214 3.065213 1.761902 0.000000 5.115513 5.019239 6.672138 5.449831 3.420629 6.839740 4.775604 2.154894 2.783490 6.766178 1.096462 7.510620 5.552709 4.533884 7.561315 8.858866 2.163345 8.893639 9.468345 5.497017 6.122443 2.502842 3.063813 3.754270 2.562907 0.000000 4.917371 3.291269 5.048348 4.550971 2.777947 5.569353 3.285756 2.170032 2.837456 5.944387 1.095407 6.455674 4.297567 3.982982 6.976405 7.826763 2.152225 8.252665 8.624431 3.845709 4.450722 3.066803 2.521519 3.849625 3.148504 1.755984 0.000000 3.156112 3.281915 4.176153 2.469337 1.021320 3.805216 1.872281 2.602046 2.175826 3.886703 2.842120 4.506380 2.454600 2.018393 4.932246 5.892892 4.110791 6.209183 6.613367 3.055554 4.722778 3.665978 2.622891 2.917622 2.838200 3.378367 2.236438 0.000000 2.340482 7.527780 6.915950 2.928761 4.333466 4.405457 5.311758 6.582340 5.131876 2.161248 7.293581 3.409809 4.219919 3.014879 1.077471 3.929810 8.768113 2.160183 3.421517 6.518801 8.854111 7.214309 6.801013 4.967452 5.165116 7.315447 6.949926 4.973963 0.000000 6.250375 6.844571 4.896734 4.408097 6.717958 2.844859 5.259006 9.085278 8.133153 3.424826 9.238215 2.154153 4.127809 5.798780 3.934946 1.082690 10.450183 3.422433 2.172469 5.492486 7.550499 10.079887 8.977011 8.401038 8.437735 9.516460 8.368670 6.537883 5.012405 0.000000 7.229929 4.726917 6.857650 7.041591 5.146030 7.916596 5.562104 3.498026 4.743553 8.434922 2.180881 8.896745 6.701774 6.406529 9.453022 10.255826 1.093843 10.737751 11.098810 5.738514 5.332694 3.765024 3.785357 5.618746 4.901683 2.508909 2.491501 4.676806 9.371348 10.728264 0.000000 6.825270 4.363488 6.530750 6.617660 4.640714 7.537961 5.136042 2.805625 4.245703 8.033935 2.176426 8.515921 6.290739 5.965465 9.057119 9.890808 1.094982 10.355786 10.729119 5.367723 5.067807 3.116764 2.594636 4.910948 4.773075 3.078406 2.514245 4.152897 8.971809 10.379725 1.768126 0.000000 6.984918 5.787327 7.865084 7.280958 5.066097 8.534760 6.208891 2.803740 4.222511 8.676189 2.177948 9.357235 7.221447 6.362010 9.532027 10.742745 1.094978 10.890910 11.435823 6.662390 6.590124 2.570036 3.136508 4.850820 4.418563 2.525184 3.071031 4.877519 9.274739 11.341773 1.769059 1.768308 0.000000 4.796559 9.076601 7.902801 4.690033 6.605813 5.191200 6.904423 8.962781 7.555052 3.364498 9.579490 3.826157 5.622331 5.280769 2.140050 3.404980 11.041406 1.083593 2.150929 7.868990 10.242098 9.652290 9.103977 7.410788 7.594193 9.611490 9.101286 7.071985 2.473468 4.312490 11.571898 11.193009 11.629294 0.000000 6.299972 8.824339 7.137868 5.243386 7.539552 4.638903 6.901707 9.998327 8.771748 3.858607 10.389837 3.359656 5.604771 6.335936 3.417306 2.145336 11.757856 2.153328 1.083437 7.490887 9.732560 10.858787 10.006202 8.818611 8.935424 10.533931 9.688619 7.689773 4.305586 2.501839 12.156219 11.795263 12.516409 2.469803 0.000000 8.149313 2.024188 3.713915 6.619782 6.068124 6.092558 4.243267 6.036274 6.761387 7.751048 5.183378 7.454733 5.470706 6.936870 9.112552 8.570047 4.991205 10.040543 9.809101 3.248617 1.087919 6.914926 5.641685 7.575099 7.332546 5.922681 4.343343 5.061249 9.543753 8.586987 4.713845 4.481859 6.027314 11.086260 10.712598 0.000000 8.038286 2.092886 2.659036 6.207716 6.240010 5.218988 3.923502 6.813349 7.200940 7.127460 5.941981 6.590358 4.915423 6.827695 8.509537 7.553890 6.115902 9.269016 8.858983 2.683223 1.091007 7.802036 6.559713 8.061746 7.655193 6.501343 4.925533 5.241680 9.088897 7.430627 5.792878 5.815257 7.203209 10.338311 9.681515 1.787587 0.000000 8.065843 2.092702 2.661570 6.213911 6.226672 5.222698 3.923785 6.747886 7.197871 7.134924 6.194613 6.596481 4.918950 6.838177 8.516835 7.559360 6.287728 9.275898 8.865206 2.684266 1.091016 7.724544 6.220401 7.886721 7.875098 6.983079 5.259819 5.220517 9.096396 7.434768 6.208294 5.707751 7.333705 10.345322 9.687464 1.787621 1.787709 0.000000 5.472546 3.994331 2.083383 3.176640 4.943801 1.013609 2.723929 6.992903 6.402666 3.233068 6.917469 2.165059 2.067852 4.533376 4.508579 2.920915 7.946826 4.892463 4.266766 2.649937 4.708549 8.066723 6.798487 6.899994 6.847553 7.342170 5.942234 4.405766 5.392503 2.864574 8.147095 7.793075 8.920956 5.973084 5.055042 5.729669 4.673895 4.676638 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4220658 0.2044501 0.1393378 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.31D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.12D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413411122994 -989.413411123 1 9.853012016006e+02 -5.676601022213e+03 2.017468767661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT243.600S Thu Mar 17 10:36:03 2022 -19.17151 -19.11716 -19.11047 -14.39980 -14.38105 -14.34158 -14.31599 -10.33206 -10.32604 -10.31969 -10.23457 -10.23243 -10.21678 -10.20288 -10.18767 -10.18683 -10.18177 -10.17998 -10.16357 -10.15890 -10.15017 -1.11780 -1.08717 -1.05294 -1.02442 -0.95157 -0.93487 -0.92461 -0.86269 -0.79579 -0.76751 -0.76296 -0.73766 -0.72602 -0.69646 -0.65547 -0.64248 -0.62874 -0.60179 -0.59401 -0.57916 -0.55297 -0.54790 -0.54311 -0.52558 -0.50901 -0.49280 -0.48812 -0.48533 -0.46734 -0.46314 -0.45564 -0.45289 -0.44591 -0.43964 -0.43397 -0.42243 -0.41683 -0.41297 -0.38293 -0.38088 -0.37310 -0.37125 -0.36735 -0.36714 -0.34162 -0.34119 -0.33395 -0.32755 -0.32431 -0.31633 -0.30698 -0.30096 -0.28478 -0.27531 -0.25393 -0.23306 -0.04826 -0.02324 -0.00485 0.00139 0.01284 0.01726 0.02289 0.02819 0.03073 0.03336 0.03626 0.04228 0.04593 0.05008 0.05077 0.05433 0.06201 0.06350 0.06926 0.06964 0.07356 0.07981 0.08076 0.08471 0.08828 0.09045 0.09382 0.09944 0.10246 0.10620 0.11135 0.11958 0.12270 0.12525 0.12664 0.13263 0.13609 0.13769 0.14094 0.14532 0.14947 0.15438 0.15529 0.15834 0.15925 0.16401 0.16456 0.16755 0.17087 0.17235 0.18025 0.18440 0.18641 0.18797 0.19009 0.19503 0.19556 0.20055 0.20296 0.20317 0.20508 0.20868 0.21118 0.21394 0.21774 0.21883 0.22412 0.22836 0.23117 0.23555 0.23728 0.23855 0.23982 0.24377 0.24735 0.24813 0.25374 0.25501 0.25783 0.26514 0.27095 0.27448 0.27478 0.27879 0.28092 0.28301 0.28563 0.28878 0.29347 0.29783 0.30194 0.30324 0.30892 0.31008 0.31242 0.31619 0.31705 0.32400 0.32716 0.32839 0.33026 0.33739 0.34717 0.35158 0.35552 0.35898 0.36166 0.36848 0.37378 0.38551 0.38881 0.40066 0.40996 0.41730 0.41913 0.42700 0.43124 0.44457 0.44612 0.45191 0.45403 0.45850 0.46688 0.47222 0.48512 0.48823 0.49390 0.50265 0.51165 0.51579 0.52373 0.52964 0.53719 0.53781 0.54148 0.54917 0.55854 0.56957 0.57176 0.57509 0.58211 0.58478 0.59036 0.60197 0.60873 0.61096 0.61878 0.62018 0.62495 0.63378 0.64552 0.64871 0.65722 0.65941 0.66205 0.66719 0.67239 0.67679 0.68781 0.69668 0.69945 0.70618 0.70931 0.71367 0.71809 0.72625 0.73114 0.73343 0.73807 0.74084 0.75051 0.75330 0.75922 0.76727 0.77136 0.77919 0.78526 0.79874 0.80529 0.82079 0.82983 0.83550 0.84910 0.85725 0.86002 0.86605 0.88069 0.88331 0.89836 0.91084 0.91490 0.92229 0.92809 0.93936 0.95349 0.96182 0.96665 0.98048 0.98931 0.99825 1.00312 1.00835 1.01139 1.02262 1.02932 1.03993 1.04446 1.05521 1.06932 1.07198 1.08299 1.08782 1.09779 1.10406 1.11503 1.11676 1.12729 1.13467 1.13769 1.14328 1.14973 1.15849 1.16241 1.17009 1.17597 1.20038 1.20876 1.21616 1.24324 1.25013 1.27145 1.28408 1.29012 1.30317 1.31251 1.32158 1.34519 1.35782 1.36021 1.37459 1.39464 1.39660 1.42903 1.44663 1.45271 1.46953 1.47601 1.49042 1.49708 1.50028 1.51393 1.53002 1.53311 1.54375 1.55273 1.55359 1.56283 1.56342 1.56557 1.57385 1.58048 1.58562 1.58714 1.59773 1.60650 1.61253 1.62407 1.63898 1.64597 1.65207 1.65826 1.66878 1.67250 1.68542 1.69047 1.70367 1.70595 1.71295 1.71811 1.72801 1.73232 1.73449 1.74837 1.74969 1.76218 1.77005 1.78009 1.80285 1.81420 1.82012 1.84463 1.85337 1.86793 1.87437 1.87646 1.88297 1.88816 1.89029 1.90043 1.90562 1.91715 1.92142 1.93490 1.95984 1.96135 1.98761 2.00389 2.00910 2.02087 2.02893 2.04834 2.05561 2.06589 2.09931 2.10791 2.11533 2.12018 2.12529 2.13075 2.16003 2.17797 2.18575 2.19768 2.20409 2.20951 2.22008 2.22519 2.24888 2.27280 2.29517 2.30909 2.31314 2.32567 2.33480 2.35337 2.37734 2.39566 2.40339 2.42356 2.42948 2.44379 2.46853 2.47803 2.48541 2.49116 2.49470 2.51494 2.52657 2.53538 2.54030 2.54343 2.54795 2.55535 2.58300 2.58960 2.59875 2.61283 2.61927 2.62980 2.64859 2.65903 2.66895 2.67083 2.68132 2.69375 2.70444 2.71841 2.72169 2.72542 2.73420 2.74342 2.75373 2.75956 2.77336 2.77625 2.78148 2.80299 2.80454 2.81456 2.82110 2.82365 2.83019 2.85180 2.85404 2.85875 2.87258 2.87733 2.88593 2.88852 2.90325 2.91063 2.92722 2.93541 2.94668 2.94988 2.96972 2.98884 3.00198 3.02478 3.02720 3.04780 3.05230 3.05999 3.07317 3.12657 3.14517 3.20793 3.21122 3.24908 3.28725 3.31187 3.32250 3.33710 3.34543 3.36394 3.40449 3.40930 3.43797 3.46636 3.49347 3.53071 3.55177 3.57338 3.61734 3.63390 3.66275 3.68595 3.71748 3.74937 3.77931 3.78684 3.80785 3.81967 3.83387 3.85156 3.87094 3.87440 3.89227 3.89498 3.92477 3.93610 3.97435 3.97915 4.03748 4.04068 4.07055 4.09175 4.12144 4.12599 4.21400 4.21839 4.35947 4.47632 4.71140 4.78892 4.83907 4.89774 4.95580 4.97779 5.03501 5.05817 5.10060 5.17685 5.25896 5.32475 5.34414 5.43884 5.70294 5.81065 5.88338 23.62085 23.81902 23.84878 23.87474 23.88501 23.90313 23.92180 23.94946 23.95486 23.96753 23.98505 24.06239 24.09761 24.18621 35.52488 35.65268 35.70032 35.73080 49.92039 50.00404 50.03997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.499975 -0.158474 -0.426715 -0.164271 -0.348717 -0.279286 -0.624228 -0.398181 -0.165438 1.049908 -0.018262 0.288740 0.399415 0.237773 -0.585478 -0.594912 -0.656559 -0.420392 -0.244167 0.228365 -0.151642 0.166897 0.169358 0.181679 0.189386 0.147400 0.139494 0.441240 0.181766 0.167509 0.149090 0.147496 0.147899 0.170341 0.172026 0.183707 0.177272 0.175849 0.424088 -0.00000 0.2824 2.8141 0.1773 2.8338 -98.6927 -128.7580 -126.9138 -7.3692 0.6509 -0.7177 19.4288 -10.6365 -8.7923 -7.3692 0.6509 -0.7177 -53.6847 54.1384 2.0193 48.5917 32.9369 -2.8939 22.6467 7.8848 3.3037 1.2560 -6277.3383 -3211.4647 -209.3384 54.3599 20.9727 78.0681 -2.8652 -3.3782 1.5601 -1375.6077 -1264.9772 -550.0766 -1.5489 7.8179 8.9625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON PAULAPLA 17-Mar-2022 0 Wavefunction benomyl CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4134111 RMSD=6.415e-09 Dipole=0.1654575,1.067387,0.2762532 Quadrupole=13.3633523,-6.7220396,-6.6413126,-6.9952685,1.6026188,-1.4347358 PG=C01 [X(C14H18N4O3)] 0 -0.9328683617 -2.7658724227 -0.532574513 0 2.5075235061 2.2480718635 0.8647863175 0 0.5013513898 3.2829024398 0.7170761168 0 -1.0466677529 -0.5078332492 -0.1041060844 0 0.9747114669 -1.6954647559 0.0882995488 0 -1.5697258674 1.6267878166 0.1506412107 0 0.74306225 0.9796403419 0.4090048123 0 3.233991207 -2.588850373 0.4973738572 0 1.8230738001 -2.8874202727 0.0003523349 0 -2.4455142088 -0.389506871 -0.3036786193 0 4.0146206652 -1.5910795386 -0.3659997032 0 -2.756946726 0.9666155032 -0.1383115149 0 -0.5335559051 0.7598990962 0.1758485843 0 -0.324023225 -1.7480242478 -0.2021576371 0 -3.446567829 -1.3112302184 -0.5973538986 0 -4.0495738401 1.4559722214 -0.258170398 0 5.438932994 -1.3712931039 0.1472281214 0 -4.7505689183 -0.8248455031 -0.719770873 0 -5.0511182603 0.5325186221 -0.5549858948 0 1.1692931518 2.247312252 0.6629209305 0 3.1122088368 3.5289574936 1.1480968604 0 3.7765756944 -3.5396925977 0.5252036437 0 3.1846332185 -2.2256084087 1.5308385372 0 1.3713939909 -3.6824234786 0.5984368516 0 1.85098181 -3.2364905181 -1.0372393978 0 4.0441636086 -1.9604307425 -1.3979565759 0 3.4933741449 -0.6280888414 -0.3954712337 0 1.3738377301 -0.779923157 0.3017854007 0 -3.2294962299 -2.3586923188 -0.7263753387 0 -4.2601012704 2.509572856 -0.1246694195 0 5.9832363404 -0.6595436624 -0.4801793985 0 5.4303866313 -0.9775139543 1.1689180028 0 6.0029562446 -2.3097817856 0.1569197789 0 -5.546869077 -1.5230746698 -0.9490211708 0 -6.0747996512 0.8720438029 -0.6581161234 0 4.1728321837 3.3229822139 1.2754565768 0 2.958439134 4.2164829644 0.3150541522 0 2.6971795332 3.9527195861 2.0637892006 0 -1.4328920313 2.6160366837 0.3240398685 Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benomyl CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1684.4418165204 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363221948 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.239275 0.000000 6.340843 2.262171 0.000000 2.301147 4.600657 4.176168 0.000000 2.273789 4.301619 5.040195 2.352331 0.000000 4.490861 4.185685 2.711628 2.212486 4.185142 0.000000 4.210010 2.220356 2.336311 2.383064 2.704201 2.415479 0.000000 4.295911 4.904953 6.480206 4.797546 2.463701 6.400588 4.352776 0.000000 2.809627 5.252523 6.350868 3.729445 1.465678 5.649049 4.035787 1.525406 0.000000 2.826235 5.731903 4.817940 1.417957 3.681999 2.244740 3.542528 6.142929 4.955083 0.000000 5.087783 4.304098 6.105065 5.182533 3.075440 6.465796 4.232296 1.533083 2.572468 6.571225 0.000000 4.173029 5.510262 4.088200 2.258367 4.589477 1.388818 3.542568 6.995482 5.987437 1.401215 7.242083 0.000000 3.618339 3.455063 2.780199 1.395996 2.882941 1.351214 1.316207 5.050932 4.345968 2.281812 5.148457 2.254971 0.000000 1.231212 5.012466 5.180392 1.438716 1.331856 3.614637 2.992047 3.722338 2.439110 2.521230 4.344572 3.645883 2.544891 0.000000 2.904973 7.089266 6.198375 2.578422 4.490598 3.565667 4.879943 6.889166 5.532698 1.392095 7.470018 2.423815 3.656919 3.177618 0.000000 5.254819 6.699551 4.999970 3.591339 5.940963 2.519117 4.862240 8.365510 7.308891 2.445582 8.621333 1.387343 3.610439 4.914108 2.852380 0.000000 6.557960 4.712521 6.809257 6.547652 4.476364 7.622978 5.258005 2.542994 3.923602 7.958123 1.529828 8.527590 6.341405 5.785816 8.916846 9.909063 0.000000 4.286895 8.039499 6.820615 3.768080 5.847204 4.109244 5.891544 8.267185 6.927162 2.382421 8.805726 2.742619 4.593120 4.551317 1.397131 2.430349 10.240910 0.000000 5.276350 7.879844 6.325557 4.161880 6.456652 3.716911 5.890817 8.915910 7.697980 2.775330 9.313056 2.371767 4.581942 5.260303 2.444542 1.394259 10.684511 1.399972 0.000000 5.565996 1.353370 1.233502 3.617961 3.989178 2.854769 1.361300 5.261070 5.218420 4.577550 4.887517 4.206842 2.312862 4.352134 5.963027 5.358283 5.620504 6.811370 6.566379 0.000000 7.668911 1.444499 2.657611 5.929582 5.743401 5.151085 3.557827 6.153523 6.644478 6.953438 5.414944 6.532031 4.680230 6.440296 8.336160 7.587225 5.516144 9.179750 8.861097 2.377589 0.000000 4.888410 5.934983 7.570450 5.731656 3.382677 7.444176 5.444270 1.095113 2.125346 7.023184 2.155922 7.964545 6.098014 4.533657 7.641988 9.317669 2.758306 9.035073 9.781508 6.348725 7.127075 0.000000 4.637173 4.573392 6.181092 4.850536 2.691788 6.272944 4.182511 1.096554 2.152725 6.199620 2.165526 6.948290 4.957235 3.942338 7.024110 8.311940 2.779586 8.366290 8.932275 4.982158 5.767735 1.757417 0.000000 2.725597 6.044213 7.020457 4.051989 2.089402 6.085921 4.708028 2.162264 1.092589 5.121123 3.505782 6.260955 4.851973 2.693936 5.501384 7.518230 4.699977 6.883448 7.768191 5.933529 7.438856 2.410526 2.505897 0.000000 2.868099 5.842018 6.884883 4.088115 2.099869 6.063314 4.592915 2.164992 1.095092 5.206083 2.799870 6.301363 4.809234 2.764695 5.653685 7.579097 4.213706 7.035431 7.878895 5.781638 7.220642 2.498214 3.065213 1.761902 0.000000 5.115513 5.019239 6.672138 5.449831 3.420629 6.839740 4.775604 2.154894 2.783490 6.766178 1.096462 7.510620 5.552709 4.533884 7.561315 8.858866 2.163345 8.893639 9.468345 5.497017 6.122443 2.502842 3.063813 3.754270 2.562907 0.000000 4.917371 3.291269 5.048348 4.550971 2.777947 5.569353 3.285756 2.170032 2.837456 5.944387 1.095407 6.455674 4.297567 3.982982 6.976405 7.826763 2.152225 8.252665 8.624431 3.845709 4.450722 3.066803 2.521519 3.849625 3.148504 1.755984 0.000000 3.156112 3.281915 4.176153 2.469337 1.021320 3.805216 1.872281 2.602046 2.175826 3.886703 2.842120 4.506380 2.454600 2.018393 4.932246 5.892892 4.110791 6.209183 6.613367 3.055554 4.722778 3.665978 2.622891 2.917622 2.838200 3.378367 2.236438 0.000000 2.340482 7.527780 6.915950 2.928761 4.333466 4.405457 5.311758 6.582340 5.131876 2.161248 7.293581 3.409809 4.219919 3.014879 1.077471 3.929810 8.768113 2.160183 3.421517 6.518801 8.854111 7.214309 6.801013 4.967452 5.165116 7.315447 6.949926 4.973963 0.000000 6.250375 6.844571 4.896734 4.408097 6.717958 2.844859 5.259006 9.085278 8.133153 3.424826 9.238215 2.154153 4.127809 5.798780 3.934946 1.082690 10.450183 3.422433 2.172469 5.492486 7.550499 10.079887 8.977011 8.401038 8.437735 9.516460 8.368670 6.537883 5.012405 0.000000 7.229929 4.726917 6.857650 7.041591 5.146030 7.916596 5.562104 3.498026 4.743553 8.434922 2.180881 8.896745 6.701774 6.406529 9.453022 10.255826 1.093843 10.737751 11.098810 5.738514 5.332694 3.765024 3.785357 5.618746 4.901683 2.508909 2.491501 4.676806 9.371348 10.728264 0.000000 6.825270 4.363488 6.530750 6.617660 4.640714 7.537961 5.136042 2.805625 4.245703 8.033935 2.176426 8.515921 6.290739 5.965465 9.057119 9.890808 1.094982 10.355786 10.729119 5.367723 5.067807 3.116764 2.594636 4.910948 4.773075 3.078406 2.514245 4.152897 8.971809 10.379725 1.768126 0.000000 6.984918 5.787327 7.865084 7.280958 5.066097 8.534760 6.208891 2.803740 4.222511 8.676189 2.177948 9.357235 7.221447 6.362010 9.532027 10.742745 1.094978 10.890910 11.435823 6.662390 6.590124 2.570036 3.136508 4.850820 4.418563 2.525184 3.071031 4.877519 9.274739 11.341773 1.769059 1.768308 0.000000 4.796559 9.076601 7.902801 4.690033 6.605813 5.191200 6.904423 8.962781 7.555052 3.364498 9.579490 3.826157 5.622331 5.280769 2.140050 3.404980 11.041406 1.083593 2.150929 7.868990 10.242098 9.652290 9.103977 7.410788 7.594193 9.611490 9.101286 7.071985 2.473468 4.312490 11.571898 11.193009 11.629294 0.000000 6.299972 8.824339 7.137868 5.243386 7.539552 4.638903 6.901707 9.998327 8.771748 3.858607 10.389837 3.359656 5.604771 6.335936 3.417306 2.145336 11.757856 2.153328 1.083437 7.490887 9.732560 10.858787 10.006202 8.818611 8.935424 10.533931 9.688619 7.689773 4.305586 2.501839 12.156219 11.795263 12.516409 2.469803 0.000000 8.149313 2.024188 3.713915 6.619782 6.068124 6.092558 4.243267 6.036274 6.761387 7.751048 5.183378 7.454733 5.470706 6.936870 9.112552 8.570047 4.991205 10.040543 9.809101 3.248617 1.087919 6.914926 5.641685 7.575099 7.332546 5.922681 4.343343 5.061249 9.543753 8.586987 4.713845 4.481859 6.027314 11.086260 10.712598 0.000000 8.038286 2.092886 2.659036 6.207716 6.240010 5.218988 3.923502 6.813349 7.200940 7.127460 5.941981 6.590358 4.915423 6.827695 8.509537 7.553890 6.115902 9.269016 8.858983 2.683223 1.091007 7.802036 6.559713 8.061746 7.655193 6.501343 4.925533 5.241680 9.088897 7.430627 5.792878 5.815257 7.203209 10.338311 9.681515 1.787587 0.000000 8.065843 2.092702 2.661570 6.213911 6.226672 5.222698 3.923785 6.747886 7.197871 7.134924 6.194613 6.596481 4.918950 6.838177 8.516835 7.559360 6.287728 9.275898 8.865206 2.684266 1.091016 7.724544 6.220401 7.886721 7.875098 6.983079 5.259819 5.220517 9.096396 7.434768 6.208294 5.707751 7.333705 10.345322 9.687464 1.787621 1.787709 0.000000 5.472546 3.994331 2.083383 3.176640 4.943801 1.013609 2.723929 6.992903 6.402666 3.233068 6.917469 2.165059 2.067852 4.533376 4.508579 2.920915 7.946826 4.892463 4.266766 2.649937 4.708549 8.066723 6.798487 6.899994 6.847553 7.342170 5.942234 4.405766 5.392503 2.864574 8.147095 7.793075 8.920956 5.973084 5.055042 5.729669 4.673895 4.676638 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4220658 0.2044501 0.1393378 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.31D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.12D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413411122995 -989.413411123 1 9.853012016006e+02 -5.676601022213e+03 2.017468767661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4466 278.83 0.5021 0.000 77 78 0.69128 -989.250001562 2 Singlet-A 4.8584 255.20 0.0191 0.000 76 78 0.50810 77 79 -0.46270 3 Singlet-A 5.1246 241.94 0.2076 0.000 74 78 0.10327 75 78 0.11664 76 78 0.44158 76 80 0.18277 77 79 0.44030 77 80 0.20470 4 Singlet-A 5.1896 238.91 0.0070 0.000 74 78 0.67139 74 80 0.12588 5 Singlet-A 5.5554 223.18 0.0476 0.000 75 78 0.59343 76 79 -0.29061 77 79 -0.15181 77 80 0.13194 6 Singlet-A 5.5672 222.71 0.2769 0.000 75 78 -0.31719 76 79 -0.35058 77 79 -0.14298 77 80 0.47891 7 Singlet-A 5.6462 219.59 0.0020 0.000 77 81 0.67761 77 82 -0.12998 8 Singlet-A 5.8905 210.48 0.0008 0.000 73 78 0.63696 73 79 0.23889 73 88 0.13337 9 Singlet-A 5.9930 206.88 0.3849 0.000 72 78 -0.20937 75 78 0.13034 75 79 0.10426 76 78 -0.11938 76 79 0.45707 77 80 0.40670 10 Singlet-A 6.0752 204.08 0.0116 0.000 77 81 0.10405 77 82 0.65005 77 84 0.22596 PT12605.900S Thu Mar 17 11:02:25 2022 -19.17151 -19.11716 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0.14094 0.14532 0.14947 0.15438 0.15529 0.15834 0.15925 0.16401 0.16456 0.16755 0.17087 0.17235 0.18025 0.18440 0.18641 0.18797 0.19009 0.19503 0.19556 0.20055 0.20296 0.20317 0.20508 0.20868 0.21118 0.21394 0.21774 0.21883 0.22412 0.22836 0.23117 0.23555 0.23728 0.23855 0.23982 0.24377 0.24735 0.24813 0.25374 0.25501 0.25783 0.26514 0.27095 0.27448 0.27478 0.27879 0.28092 0.28301 0.28563 0.28878 0.29347 0.29783 0.30194 0.30324 0.30892 0.31008 0.31242 0.31619 0.31705 0.32400 0.32716 0.32839 0.33026 0.33739 0.34717 0.35158 0.35552 0.35898 0.36166 0.36848 0.37378 0.38551 0.38881 0.40066 0.40996 0.41730 0.41913 0.42700 0.43124 0.44457 0.44612 0.45191 0.45403 0.45850 0.46688 0.47222 0.48512 0.48823 0.49390 0.50265 0.51165 0.51579 0.52373 0.52964 0.53719 0.53781 0.54148 0.54917 0.55854 0.56957 0.57176 0.57509 0.58211 0.58478 0.59036 0.60197 0.60873 0.61096 0.61878 0.62018 0.62495 0.63378 0.64552 0.64871 0.65722 0.65941 0.66205 0.66719 0.67239 0.67679 0.68781 0.69668 0.69945 0.70618 0.70931 0.71367 0.71809 0.72625 0.73114 0.73343 0.73807 0.74084 0.75051 0.75330 0.75922 0.76727 0.77136 0.77919 0.78526 0.79874 0.80529 0.82079 0.82983 0.83550 0.84910 0.85725 0.86002 0.86605 0.88069 0.88331 0.89836 0.91084 0.91490 0.92229 0.92809 0.93936 0.95349 0.96182 0.96665 0.98048 0.98931 0.99825 1.00312 1.00835 1.01139 1.02262 1.02932 1.03993 1.04446 1.05521 1.06932 1.07198 1.08299 1.08782 1.09779 1.10406 1.11503 1.11676 1.12729 1.13467 1.13769 1.14328 1.14973 1.15849 1.16241 1.17009 1.17597 1.20038 1.20876 1.21616 1.24324 1.25013 1.27145 1.28408 1.29012 1.30317 1.31251 1.32158 1.34519 1.35782 1.36021 1.37459 1.39464 1.39660 1.42903 1.44663 1.45271 1.46953 1.47601 1.49042 1.49708 1.50028 1.51393 1.53002 1.53311 1.54375 1.55273 1.55359 1.56283 1.56342 1.56557 1.57385 1.58048 1.58562 1.58714 1.59773 1.60650 1.61253 1.62407 1.63898 1.64597 1.65207 1.65826 1.66878 1.67250 1.68542 1.69047 1.70367 1.70595 1.71295 1.71811 1.72801 1.73232 1.73449 1.74837 1.74969 1.76218 1.77005 1.78009 1.80285 1.81420 1.82012 1.84463 1.85337 1.86793 1.87437 1.87646 1.88297 1.88816 1.89029 1.90043 1.90562 1.91715 1.92142 1.93490 1.95984 1.96135 1.98761 2.00389 2.00910 2.02087 2.02893 2.04834 2.05561 2.06589 2.09931 2.10791 2.11533 2.12018 2.12529 2.13075 2.16003 2.17797 2.18575 2.19768 2.20409 2.20951 2.22008 2.22519 2.24888 2.27280 2.29517 2.30909 2.31314 2.32567 2.33480 2.35337 2.37734 2.39566 2.40339 2.42356 2.42948 2.44379 2.46853 2.47803 2.48541 2.49116 2.49470 2.51494 2.52657 2.53538 2.54030 2.54343 2.54795 2.55535 2.58300 2.58960 2.59875 2.61283 2.61927 2.62980 2.64859 2.65903 2.66895 2.67083 2.68132 2.69375 2.70444 2.71841 2.72169 2.72542 2.73420 2.74342 2.75373 2.75956 2.77336 2.77625 2.78148 2.80299 2.80454 2.81456 2.82110 2.82365 2.83019 2.85180 2.85404 2.85875 2.87258 2.87733 2.88593 2.88852 2.90325 2.91063 2.92722 2.93541 2.94668 2.94988 2.96972 2.98884 3.00198 3.02478 3.02720 3.04780 3.05230 3.05999 3.07317 3.12657 3.14517 3.20793 3.21122 3.24908 3.28725 3.31187 3.32250 3.33710 3.34543 3.36394 3.40449 3.40930 3.43797 3.46636 3.49347 3.53071 3.55177 3.57338 3.61734 3.63390 3.66275 3.68595 3.71748 3.74937 3.77931 3.78684 3.80785 3.81967 3.83387 3.85156 3.87094 3.87440 3.89227 3.89498 3.92477 3.93610 3.97435 3.97915 4.03748 4.04068 4.07055 4.09175 4.12144 4.12599 4.21400 4.21839 4.35947 4.47632 4.71140 4.78892 4.83907 4.89774 4.95580 4.97779 5.03501 5.05817 5.10060 5.17685 5.25896 5.32475 5.34414 5.43884 5.70294 5.81065 5.88338 23.62085 23.81902 23.84878 23.87474 23.88501 23.90313 23.92180 23.94946 23.95486 23.96753 23.98505 24.06239 24.09761 24.18621 35.52488 35.65268 35.70032 35.73080 49.92039 50.00404 50.03997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.499975 -0.158474 -0.426715 -0.164271 -0.348717 -0.279286 -0.624228 -0.398181 -0.165438 1.049908 -0.018262 0.288740 0.399415 0.237773 -0.585478 -0.594912 -0.656559 -0.420392 -0.244167 0.228365 -0.151642 0.166897 0.169358 0.181679 0.189386 0.147400 0.139494 0.441240 0.181766 0.167509 0.149090 0.147496 0.147899 0.170341 0.172026 0.183707 0.177272 0.175849 0.424088 -0.00000 0.2824 2.8141 0.1773 2.8338 -98.6927 -128.7580 -126.9138 -7.3692 0.6509 -0.7177 19.4288 -10.6365 -8.7923 -7.3692 0.6509 -0.7177 -53.6847 54.1384 2.0193 48.5917 32.9369 -2.8939 22.6467 7.8848 3.3037 1.2560 -6277.3383 -3211.4647 -209.3384 54.3599 20.9727 78.0681 -2.8652 -3.3782 1.5601 -1375.6077 -1264.9772 -550.0766 -1.5489 7.8179 8.9625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON PAULAPLA 17-Mar-2022 0 Electronicspectrum benomyl CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4134111 RMSD=7.187e-09 PG=C01 [X(C14H18N4O3)] 0 -0.9328683617 -2.7658724227 -0.532574513 0 2.5075235061 2.2480718635 0.8647863175 0 0.5013513898 3.2829024398 0.7170761168 0 -1.0466677529 -0.5078332492 -0.1041060844 0 0.9747114669 -1.6954647559 0.0882995488 0 -1.5697258674 1.6267878166 0.1506412107 0 0.74306225 0.9796403419 0.4090048123 0 3.233991207 -2.588850373 0.4973738572 0 1.8230738001 -2.8874202727 0.0003523349 0 -2.4455142088 -0.389506871 -0.3036786193 0 4.0146206652 -1.5910795386 -0.3659997032 0 -2.756946726 0.9666155032 -0.1383115149 0 -0.5335559051 0.7598990962 0.1758485843 0 -0.324023225 -1.7480242478 -0.2021576371 0 -3.446567829 -1.3112302184 -0.5973538986 0 -4.0495738401 1.4559722214 -0.258170398 0 5.438932994 -1.3712931039 0.1472281214 0 -4.7505689183 -0.8248455031 -0.719770873 0 -5.0511182603 0.5325186221 -0.5549858948 0 1.1692931518 2.247312252 0.6629209305 0 3.1122088368 3.5289574936 1.1480968604 0 3.7765756944 -3.5396925977 0.5252036437 0 3.1846332185 -2.2256084087 1.5308385372 0 1.3713939909 -3.6824234786 0.5984368516 0 1.85098181 -3.2364905181 -1.0372393978 0 4.0441636086 -1.9604307425 -1.3979565759 0 3.4933741449 -0.6280888414 -0.3954712337 0 1.3738377301 -0.779923157 0.3017854007 0 -3.2294962299 -2.3586923188 -0.7263753387 0 -4.2601012704 2.509572856 -0.1246694195 0 5.9832363404 -0.6595436624 -0.4801793985 0 5.4303866313 -0.9775139543 1.1689180028 0 6.0029562446 -2.3097817856 0.1569197789 0 -5.546869077 -1.5230746698 -0.9490211708 0 -6.0747996512 0.8720438029 -0.6581161234 0 4.1728321837 3.3229822139 1.2754565768 0 2.958439134 4.2164829644 0.3150541522 0 2.6971795332 3.9527195861 2.0637892006 0 -1.4328920313 2.6160366837 0.3240398685 Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1684.4418165204 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363221948 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.239275 0.000000 6.340843 2.262171 0.000000 2.301147 4.600657 4.176168 0.000000 2.273789 4.301619 5.040195 2.352331 0.000000 4.490861 4.185685 2.711628 2.212486 4.185142 0.000000 4.210010 2.220356 2.336311 2.383064 2.704201 2.415479 0.000000 4.295911 4.904953 6.480206 4.797546 2.463701 6.400588 4.352776 0.000000 2.809627 5.252523 6.350868 3.729445 1.465678 5.649049 4.035787 1.525406 0.000000 2.826235 5.731903 4.817940 1.417957 3.681999 2.244740 3.542528 6.142929 4.955083 0.000000 5.087783 4.304098 6.105065 5.182533 3.075440 6.465796 4.232296 1.533083 2.572468 6.571225 0.000000 4.173029 5.510262 4.088200 2.258367 4.589477 1.388818 3.542568 6.995482 5.987437 1.401215 7.242083 0.000000 3.618339 3.455063 2.780199 1.395996 2.882941 1.351214 1.316207 5.050932 4.345968 2.281812 5.148457 2.254971 0.000000 1.231212 5.012466 5.180392 1.438716 1.331856 3.614637 2.992047 3.722338 2.439110 2.521230 4.344572 3.645883 2.544891 0.000000 2.904973 7.089266 6.198375 2.578422 4.490598 3.565667 4.879943 6.889166 5.532698 1.392095 7.470018 2.423815 3.656919 3.177618 0.000000 5.254819 6.699551 4.999970 3.591339 5.940963 2.519117 4.862240 8.365510 7.308891 2.445582 8.621333 1.387343 3.610439 4.914108 2.852380 0.000000 6.557960 4.712521 6.809257 6.547652 4.476364 7.622978 5.258005 2.542994 3.923602 7.958123 1.529828 8.527590 6.341405 5.785816 8.916846 9.909063 0.000000 4.286895 8.039499 6.820615 3.768080 5.847204 4.109244 5.891544 8.267185 6.927162 2.382421 8.805726 2.742619 4.593120 4.551317 1.397131 2.430349 10.240910 0.000000 5.276350 7.879844 6.325557 4.161880 6.456652 3.716911 5.890817 8.915910 7.697980 2.775330 9.313056 2.371767 4.581942 5.260303 2.444542 1.394259 10.684511 1.399972 0.000000 5.565996 1.353370 1.233502 3.617961 3.989178 2.854769 1.361300 5.261070 5.218420 4.577550 4.887517 4.206842 2.312862 4.352134 5.963027 5.358283 5.620504 6.811370 6.566379 0.000000 7.668911 1.444499 2.657611 5.929582 5.743401 5.151085 3.557827 6.153523 6.644478 6.953438 5.414944 6.532031 4.680230 6.440296 8.336160 7.587225 5.516144 9.179750 8.861097 2.377589 0.000000 4.888410 5.934983 7.570450 5.731656 3.382677 7.444176 5.444270 1.095113 2.125346 7.023184 2.155922 7.964545 6.098014 4.533657 7.641988 9.317669 2.758306 9.035073 9.781508 6.348725 7.127075 0.000000 4.637173 4.573392 6.181092 4.850536 2.691788 6.272944 4.182511 1.096554 2.152725 6.199620 2.165526 6.948290 4.957235 3.942338 7.024110 8.311940 2.779586 8.366290 8.932275 4.982158 5.767735 1.757417 0.000000 2.725597 6.044213 7.020457 4.051989 2.089402 6.085921 4.708028 2.162264 1.092589 5.121123 3.505782 6.260955 4.851973 2.693936 5.501384 7.518230 4.699977 6.883448 7.768191 5.933529 7.438856 2.410526 2.505897 0.000000 2.868099 5.842018 6.884883 4.088115 2.099869 6.063314 4.592915 2.164992 1.095092 5.206083 2.799870 6.301363 4.809234 2.764695 5.653685 7.579097 4.213706 7.035431 7.878895 5.781638 7.220642 2.498214 3.065213 1.761902 0.000000 5.115513 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5.922681 4.343343 5.061249 9.543753 8.586987 4.713845 4.481859 6.027314 11.086260 10.712598 0.000000 8.038286 2.092886 2.659036 6.207716 6.240010 5.218988 3.923502 6.813349 7.200940 7.127460 5.941981 6.590358 4.915423 6.827695 8.509537 7.553890 6.115902 9.269016 8.858983 2.683223 1.091007 7.802036 6.559713 8.061746 7.655193 6.501343 4.925533 5.241680 9.088897 7.430627 5.792878 5.815257 7.203209 10.338311 9.681515 1.787587 0.000000 8.065843 2.092702 2.661570 6.213911 6.226672 5.222698 3.923785 6.747886 7.197871 7.134924 6.194613 6.596481 4.918950 6.838177 8.516835 7.559360 6.287728 9.275898 8.865206 2.684266 1.091016 7.724544 6.220401 7.886721 7.875098 6.983079 5.259819 5.220517 9.096396 7.434768 6.208294 5.707751 7.333705 10.345322 9.687464 1.787621 1.787709 0.000000 5.472546 3.994331 2.083383 3.176640 4.943801 1.013609 2.723929 6.992903 6.402666 3.233068 6.917469 2.165059 2.067852 4.533376 4.508579 2.920915 7.946826 4.892463 4.266766 2.649937 4.708549 8.066723 6.798487 6.899994 6.847553 7.342170 5.942234 4.405766 5.392503 2.864574 8.147095 7.793075 8.920956 5.973084 5.055042 5.729669 4.673895 4.676638 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4220658 0.2044501 0.1393378 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 981 RedAO= T EigKep= 1.00D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.51D-07 NBFU= 978 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1088 1088 1088 1088 1088 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.418631946700 -989.481559711382 -0.062927764682 -989.481611126541 -0.000051415159 -989.481860279847 -0.000249153306 -989.481881985466 -0.000021705619 -989.481885870187 -0.000003884721 -989.481886112500 -0.000000242313 -989.481886129104 -0.000000016604 -989.481886131922 -0.000000002818 -989.481886132166 -0.000000000244 -989.481886132189 -0.000000000023 -989.481886132 11 9.850019255353e+02 -5.676681977827e+03 2.017780524332e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322150872 LenY= 11320924316 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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7.21872 7.22327 7.24702 7.25855 7.26503 7.27022 7.29202 7.31083 7.31700 7.33578 7.35675 7.36668 7.37011 7.37345 7.38976 7.39600 7.42600 7.42732 7.43094 7.45471 7.47552 7.48975 7.51020 7.52828 7.57475 7.58194 7.59261 7.63310 7.64368 7.64661 7.70675 7.71228 7.75140 7.85062 7.88132 7.90254 7.91633 7.93543 7.94605 7.95175 7.96094 7.97505 8.00364 8.02421 8.05071 8.08213 8.08881 8.12237 8.17287 8.19100 8.21630 8.23651 8.25325 8.27580 8.29650 8.35344 8.37315 8.38752 8.40538 8.52433 8.54091 8.56913 8.67107 8.68789 9.37790 10.36410 10.38204 10.41488 10.46553 10.52216 10.59897 10.62530 10.66609 10.74020 10.78226 10.87716 10.97629 11.06582 11.18295 11.21372 11.35518 11.36605 11.52489 11.54227 11.88179 14.36908 14.39658 14.40620 14.46363 14.51485 14.51582 14.53294 14.65253 14.66313 14.78814 14.88266 14.98310 15.07156 15.10739 15.20035 24.11486 24.25638 24.30734 24.38457 24.49713 24.54799 24.93981 25.03371 25.13856 25.18524 25.26161 25.39681 25.42795 25.80616 36.07840 36.20670 36.25240 36.38640 50.21669 50.46150 50.46906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.867786 -0.537903 -0.787718 -1.027312 -0.775210 -1.009035 -1.114188 -0.385089 0.117151 0.204953 -0.182017 0.157209 1.532797 1.180085 0.134647 0.197765 -0.602987 -0.439998 -0.222934 1.103325 -0.018448 0.152593 0.168822 0.153524 0.166533 0.158621 0.193108 0.396737 0.189043 0.171891 0.148947 0.159278 0.157419 0.156891 0.157894 0.161374 0.165460 0.164802 0.319754 -0.00000 0.4203 2.7035 0.1751 2.7416 -98.9981 -129.1206 -126.3847 -7.5140 0.6073 -0.6919 19.1697 -10.9528 -8.2169 -7.5140 0.6073 -0.6919 -49.7664 51.8637 2.0233 47.2393 32.9381 -2.8793 22.2986 7.6676 3.1656 1.3411 -6301.1556 -3218.4282 -208.2391 51.7550 19.6516 71.5512 -2.6836 -3.3948 1.5952 -1381.2787 -1261.2957 -549.0683 -0.9835 7.3841 8.5112 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON PAULAPLA 17-Mar-2022 0 Single Point benomyl CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4818861 RMSD=3.584e-09 Dipole=0.2168679,1.0206181,0.2733584 Quadrupole=13.1738737,-6.9288296,-6.2450441,-7.0870454,1.4817802,-1.5339899 PG=C01 [X(C14H18N4O3)] 0 -0.9328683617 -2.7658724227 -0.532574513 0 2.5075235061 2.2480718635 0.8647863175 0 0.5013513898 3.2829024398 0.7170761168 0 -1.0466677529 -0.5078332492 -0.1041060844 0 0.9747114669 -1.6954647559 0.0882995488 0 -1.5697258674 1.6267878166 0.1506412107 0 0.74306225 0.9796403419 0.4090048123 0 3.233991207 -2.588850373 0.4973738572 0 1.8230738001 -2.8874202727 0.0003523349 0 -2.4455142088 -0.389506871 -0.3036786193 0 4.0146206652 -1.5910795386 -0.3659997032 0 -2.756946726 0.9666155032 -0.1383115149 0 -0.5335559051 0.7598990962 0.1758485843 0 -0.324023225 -1.7480242478 -0.2021576371 0 -3.446567829 -1.3112302184 -0.5973538986 0 -4.0495738401 1.4559722214 -0.258170398 0 5.438932994 -1.3712931039 0.1472281214 0 -4.7505689183 -0.8248455031 -0.719770873 0 -5.0511182603 0.5325186221 -0.5549858948 0 1.1692931518 2.247312252 0.6629209305 0 3.1122088368 3.5289574936 1.1480968604 0 3.7765756944 -3.5396925977 0.5252036437 0 3.1846332185 -2.2256084087 1.5308385372 0 1.3713939909 -3.6824234786 0.5984368516 0 1.85098181 -3.2364905181 -1.0372393978 0 4.0441636086 -1.9604307425 -1.3979565759 0 3.4933741449 -0.6280888414 -0.3954712337 0 1.3738377301 -0.779923157 0.3017854007 0 -3.2294962299 -2.3586923188 -0.7263753387 0 -4.2601012704 2.509572856 -0.1246694195 0 5.9832363404 -0.6595436624 -0.4801793985 0 5.4303866313 -0.9775139543 1.1689180028 0 6.0029562446 -2.3097817856 0.1569197789 0 -5.546869077 -1.5230746698 -0.9490211708 0 -6.0747996512 0.8720438029 -0.6581161234 0 4.1728321837 3.3229822139 1.2754565768 0 2.958439134 4.2164829644 0.3150541522 0 2.6971795332 3.9527195861 2.0637892006 0 -1.4328920313 2.6160366837 0.3240398685