Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization benomyl CONF4 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-3266843/Gau-28298.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266843/" 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 CONF4 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 1.3304 1.4237 1.2222 1.4054 1.3837 1.4249 1.4509 1.3281 1.0186 1.3777 1.3401 1.0107 1.3054 1.3566 1.5221 1.5246 1.0939 1.0942 1.0876 1.0926 1.3927 1.3871 1.5206 1.0942 1.0941 1.381 1.3903 1.0764 1.3866 1.0811 1.0913 1.0905 1.0914 1.3924 1.0814 1.0812 1.0864 1.0901 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 117.3035 108.602 123.4443 127.8479 123.1483 118.7608 116.5579 110.7056 127.0269 122.2674 119.6459 113.9558 107.5098 109.3717 109.0889 110.1398 106.4746 112.3005 108.8697 108.6903 110.2556 109.7317 106.8281 106.2188 133.7273 120.0454 112.5007 109.1141 110.5748 109.6233 108.6554 106.1739 107.2183 129.871 122.9094 107.2547 122.6167 130.1286 118.2346 126.1857 115.5641 117.3663 122.6744 119.9593 116.9449 121.1568 121.8981 111.427 111.31 111.2462 107.5866 107.5682 107.5028 122.026 118.5737 119.4003 120.7067 119.5061 119.7871 122.4551 109.654 127.8896 105.8337 111.7661 111.8096 109.0266 109.006 109.2854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.1194 -179.7462 179.6535 -61.784 61.0922 0.0143 178.9094 176.5359 -4.5691 0.123 -179.9045 -176.201 3.7715 -6.6173 172.0343 169.2066 -12.1418 -114.3597 8.0268 124.0413 51.0186 173.4051 -70.5804 -9.3291 172.1427 -175.0055 6.4663 0.2282 -179.3547 -179.7904 0.6267 -0.218 179.8124 179.7996 -0.1701 -177.7651 2.2004 177.9618 -1.6392 -64.0609 174.341 56.9412 174.9135 53.3153 -64.0844 59.6907 -61.9074 -179.3072 -179.2927 -57.4041 59.0179 -59.1508 62.7378 179.1599 57.3717 179.2603 -64.3176 -0.1425 179.4762 -179.2201 0.3986 -179.121 0.854 -0.3466 179.6283 59.2672 179.3656 -60.7645 -62.332 57.7664 177.6363 -177.9585 -57.8601 62.0098 179.4034 -0.4659 -0.1221 -179.9914 0.0459 -179.9619 -179.9297 0.0625 -0.1863 179.9431 179.6819 -0.1886 0.2276 -179.9022 -179.7646 0.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1703.7701798282 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= 1.35D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 Berny optimization. local minimum Step number 18 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00330 0.00388 0.00481 0.00512 0.01342 0.01435 0.01556 0.01980 0.02046 0.02065 0.02144 0.02189 0.02203 0.02217 0.02230 0.02240 0.02273 0.02283 0.02305 0.02413 0.02593 0.02850 0.03180 0.03616 0.03680 0.04563 0.04872 0.04915 0.05345 0.05554 0.05609 0.05691 0.08383 0.08537 0.09682 0.10215 0.10747 0.12198 0.12416 0.12472 0.13053 0.14183 0.15419 0.15901 0.15976 0.16000 0.16001 0.16003 0.16005 0.16015 0.16029 0.16070 0.16145 0.20842 0.21853 0.21980 0.22076 0.22626 0.23039 0.23715 0.24392 0.24578 0.24960 0.24976 0.25122 0.25313 0.26453 0.29719 0.29960 0.30747 0.31513 0.33648 0.34329 0.34363 0.34378 0.34499 0.34556 0.34655 0.34688 0.34771 0.34801 0.35115 0.35208 0.35605 0.35835 0.35856 0.35894 0.36521 0.38738 0.39016 0.40914 0.43060 0.43529 0.44521 0.45664 0.45825 0.46513 0.47074 0.47800 0.48101 0.48961 0.50378 0.54705 0.55245 0.58332 0.59150 0.82592 0.84118 0.92471 0.96305 -4.34214509e-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 2.32364 2.55820 2.73011 2.33133 2.68002 2.63860 2.71930 2.76965 2.52562 1.92911 2.62396 2.55351 1.91555 2.48806 2.57319 2.89247 2.89332 2.07156 2.07115 2.06036 2.06318 2.64733 2.63048 2.89081 2.07260 2.07006 2.62151 2.64025 2.03624 2.63478 2.04600 2.06929 2.06737 2.06933 2.64564 2.04763 2.04743 2.05586 2.06170 2.06164 2.03001 1.89121 2.15941 2.23175 2.11332 2.08895 2.03403 1.93379 2.23251 2.11687 2.08171 1.98498 1.87980 1.90232 1.91108 1.91733 1.86418 1.97498 1.89005 1.86222 1.92885 1.92479 1.87932 1.85831 2.32348 2.10127 1.96401 1.90288 1.91252 1.91537 1.90847 1.85754 1.86973 2.27414 2.13929 1.87172 2.14786 2.26360 2.07027 2.18927 2.02331 2.04788 2.12239 2.11291 2.04205 2.11014 2.13099 1.93845 1.94461 1.93675 1.88161 1.87869 1.88100 2.12635 2.07168 2.08516 2.10950 2.08450 2.08918 2.12607 1.91677 2.24034 1.83748 1.92816 1.92814 1.92435 1.92411 1.92026 -0.00047 3.13887 -3.14100 -1.06369 1.06516 -0.00116 3.12337 3.10010 -0.05855 0.00328 -3.14025 -3.09582 0.04383 -0.10994 3.00544 2.98316 -0.18464 -1.39832 0.74629 2.76496 1.40797 -2.73060 -0.71194 -0.17558 2.99425 -2.99193 0.17790 0.00351 -3.13075 3.13999 0.00573 -0.00422 3.13948 -3.14110 0.00261 -3.14100 -0.00181 3.13365 -0.01038 -1.11865 3.04158 0.96565 3.04331 0.92036 -1.15557 1.02698 -1.09597 3.11128 -3.13424 -1.00497 1.02165 -1.03052 1.09876 3.12537 1.01156 3.14083 -1.11574 -0.00134 3.13361 -3.12850 0.00646 -3.12865 0.01293 -0.00603 3.13555 1.04169 3.13970 -1.04739 -1.08050 1.01752 3.11360 -3.11190 -1.01389 1.08220 3.13156 -0.00798 -0.00172 -3.14126 0.00130 -3.14019 -3.14028 0.00142 -0.00311 3.14094 3.13641 -0.00272 0.00337 -3.14069 -3.13833 0.00079 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 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-0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 0.00004 0.00002 0.00004 0.00002 -0.00002 0.00001 -0.00002 -0.00000 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 -0.00012 -0.00012 -0.00011 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 2.32362 2.55824 2.73011 2.33133 2.68001 2.63858 2.71933 2.76969 2.52561 1.92910 2.62396 2.55351 1.91555 2.48807 2.57317 2.89246 2.89333 2.07156 2.07114 2.06036 2.06318 2.64733 2.63048 2.89081 2.07259 2.07006 2.62151 2.64024 2.03624 2.63478 2.04599 2.06929 2.06737 2.06933 2.64564 2.04762 2.04743 2.05586 2.06170 2.06165 2.03001 1.89121 2.15940 2.23175 2.11330 2.08897 2.03401 1.93379 2.23251 2.11688 2.08173 1.98499 1.87979 1.90231 1.91109 1.91732 1.86419 1.97499 1.89005 1.86222 1.92885 1.92478 1.87932 1.85831 2.32348 2.10128 1.96401 1.90288 1.91252 1.91537 1.90846 1.85755 1.86972 2.27415 2.13929 1.87173 2.14786 2.26360 2.07027 2.18928 2.02331 2.04788 2.12238 2.11292 2.04205 2.11015 2.13099 1.93845 1.94462 1.93676 1.88160 1.87869 1.88100 2.12635 2.07168 2.08516 2.10950 2.08449 2.08919 2.12606 1.91677 2.24036 1.83748 1.92817 1.92815 1.92434 1.92411 1.92025 -0.00050 3.13882 -3.14099 -1.06369 1.06518 -0.00119 3.12333 3.09978 -0.05888 0.00330 -3.14020 -3.09550 0.04419 -0.10972 3.00569 2.98304 -0.18474 -1.39817 0.74644 2.76511 1.40801 -2.73056 -0.71189 -0.17559 2.99421 -2.99185 0.17795 0.00348 -3.13076 3.14000 0.00576 -0.00421 3.13945 -3.14112 0.00255 -3.14084 -0.00161 3.13345 -0.01060 -1.11862 3.04161 0.96568 3.04334 0.92038 -1.15555 1.02701 -1.09595 3.11131 -3.13434 -1.00506 1.02156 -1.03062 1.09866 3.12528 1.01146 3.14074 -1.11582 -0.00131 3.13363 -3.12846 0.00648 -3.12867 0.01294 -0.00605 3.13555 1.04158 3.13959 -1.04749 -1.08060 1.01741 3.11351 -3.11201 -1.01401 1.08210 3.13153 -0.00800 -0.00173 -3.14126 0.00131 -3.14017 -3.14029 0.00141 -0.00311 3.14095 3.13639 -0.00273 0.00337 -3.14070 -3.13834 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001305 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.189683e-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 1.2296 1.3537 1.4447 1.2337 1.4182 1.3963 1.439 1.4656 1.3365 1.0208 1.3885 1.3513 1.0137 1.3166 1.3617 1.5306 1.5311 1.0962 1.096 1.0903 1.0918 1.4009 1.392 1.5298 1.0968 1.0954 1.3872 1.3972 1.0775 1.3943 1.0827 1.095 1.094 1.095 1.4 1.0836 1.0835 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 38 116.3112 108.3583 123.7251 127.8699 121.0846 119.6881 116.5413 110.7983 127.9136 121.2875 119.2731 113.7311 107.7047 108.9947 109.497 109.8547 106.8097 113.1579 108.2918 106.6975 110.5149 110.2826 107.6769 106.4733 133.1258 120.3941 112.5296 109.0273 109.5794 109.7426 109.3473 106.4291 107.1276 130.2986 122.5725 107.2419 123.0631 129.6949 118.6176 125.436 115.9274 117.335 121.6042 121.0607 117.0008 120.9024 122.0967 111.0652 111.4179 110.9679 107.8081 107.6413 107.7731 121.8308 118.6986 119.4706 120.8656 119.4329 119.7013 121.815 109.8229 128.3619 105.2797 110.4752 110.4741 110.2569 110.2436 110.023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0268 179.8441 -179.9661 -60.9452 61.0294 -0.0664 178.9559 177.6229 -3.3548 0.1878 -179.9232 -177.3775 2.5115 -6.299 172.1993 170.9225 -10.5793 -80.1177 42.7595 158.4204 80.6707 -156.4521 -40.7912 -10.0601 171.558 -171.425 10.1931 0.2012 -179.3787 179.9085 0.3285 -0.2418 179.879 -179.9716 0.1493 -179.9662 -0.104 179.545 -0.5949 -64.0939 174.2698 55.3276 174.369 52.7327 -66.2095 58.8418 -62.7945 178.2633 -179.5787 -57.5803 58.536 -59.0442 62.9543 179.0706 57.958 179.9564 -63.9273 -0.077 179.5428 -179.2497 0.3701 -179.2584 0.7409 -0.3454 179.6539 59.6845 179.8917 -60.0113 -61.9079 58.2993 178.3964 -178.2987 -58.0915 62.0055 179.4253 -0.4572 -0.0983 -179.9809 0.0743 -179.9194 -179.925 0.0813 -0.1783 179.9629 179.7028 -0.1561 0.193 -179.9485 -179.8133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0368937258 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.162446 0.000000 6.268496 2.238051 0.000000 2.271052 4.551975 4.141696 0.000000 2.271416 4.256965 4.995865 2.329743 0.000000 4.433819 4.151150 2.698677 2.193311 4.149509 0.000000 4.160157 2.196422 2.317447 2.359207 2.678584 2.398918 0.000000 3.939614 5.000033 6.409546 4.559813 2.469453 6.186977 4.307719 0.000000 2.855831 5.119262 6.238401 3.702679 1.450935 5.585538 3.950212 1.522132 0.000000 2.780678 5.679225 4.787075 1.405383 3.644293 2.230133 3.513045 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3.591375 5.941016 2.518766 4.862028 7.868420 7.305206 2.445304 8.141367 1.387246 3.610593 4.912542 2.852208 0.000000 5.516577 5.974634 7.287967 5.960230 4.493169 7.244513 5.564003 2.545427 3.923023 7.078376 1.529751 7.789843 6.123973 5.158961 7.765321 9.027487 0.000000 4.281553 8.039242 6.811569 3.768194 5.841889 4.108849 5.892686 7.474727 6.930826 2.382393 8.161967 2.742543 4.593451 4.548369 1.397158 2.430406 8.997742 0.000000 5.268376 7.876483 6.314595 4.161951 6.453826 3.716514 5.891176 8.244848 7.698130 2.775135 8.725419 2.371643 4.582171 5.257904 2.444457 1.394268 9.562460 1.400015 0.000000 5.564093 1.353739 1.233688 3.618110 4.006994 2.849346 1.361675 5.731357 5.208342 4.575267 5.167354 4.201933 2.311048 4.358607 5.960771 5.351891 6.262830 6.807686 6.560885 0.000000 7.673427 1.444714 2.655961 5.931913 5.769411 5.143742 3.559102 7.021435 6.641570 6.951680 6.081228 6.525098 4.679058 6.452235 8.334753 7.576794 7.006152 9.175087 8.852412 2.377727 0.000000 4.145440 6.606606 7.892116 5.419733 3.415090 7.305213 5.677728 1.096224 2.136603 6.536878 2.160156 7.602483 6.040719 4.130167 6.955783 8.877389 2.779935 8.319368 9.177303 6.747806 7.894268 0.000000 2.932337 6.142217 6.980214 4.141740 2.741307 6.017760 4.801899 1.096004 2.153157 5.110474 2.164554 6.173712 4.880727 2.983802 5.497932 7.380909 2.776885 6.810244 7.638408 5.967670 7.494373 1.760069 0.000000 2.574267 6.193585 7.125113 4.028000 2.083244 6.114764 4.793303 2.168238 1.090295 5.068177 3.500117 6.245853 4.888843 2.623201 5.398936 7.492417 4.708409 6.786916 7.705947 6.047391 7.602112 2.426272 2.509882 0.000000 3.806850 5.039201 6.434075 4.409777 2.063884 6.125541 4.221599 2.166430 1.091790 5.717326 2.785168 6.632356 4.786294 3.275298 6.404182 7.986330 4.213251 7.786890 8.479356 5.242116 6.351933 2.511012 3.062403 1.761721 0.000000 5.180010 4.721129 6.429598 5.401064 3.431999 6.701875 4.575861 2.154539 2.784576 6.742566 1.096771 7.432127 5.417308 4.543214 7.596564 8.789411 2.162531 8.921176 9.448476 5.246730 5.809613 2.500276 3.063822 3.754168 2.558336 0.000000 4.281251 4.025758 5.256807 4.118854 2.762075 5.265163 3.417875 2.160617 2.799985 5.375183 1.095430 5.963492 4.079095 3.538333 6.296818 7.276689 2.156485 7.541223 7.967212 4.180923 5.232684 3.064593 2.519410 3.815290 3.098555 1.755698 0.000000 3.150410 3.307864 4.187811 2.459196 1.020841 3.802156 1.881244 2.997265 2.161542 3.876188 3.083982 4.499125 2.451783 2.011878 4.919140 5.885107 4.519346 6.196801 6.603093 3.071107 4.748951 3.962144 3.359097 2.982168 2.386777 3.275403 2.504658 0.000000 2.342005 7.531916 6.910270 2.928539 4.324891 4.404789 5.313601 5.700264 5.139622 2.161197 6.646876 3.409527 4.219962 3.011176 1.077533 3.929699 7.529071 2.160237 3.421519 6.517846 8.855556 6.422741 5.040153 4.824663 6.063851 7.397389 6.244826 4.959295 0.000000 6.240159 6.836515 4.883477 4.407923 6.719239 2.844346 5.257848 8.676587 8.127357 3.424427 8.809557 2.153932 4.127606 5.797441 3.934771 1.082694 9.673233 3.422596 2.172654 5.484419 7.536232 9.716460 8.233464 8.394649 8.743601 9.416118 7.876719 6.531673 5.012287 0.000000 6.025675 6.861601 8.288022 6.765100 5.093577 8.203587 6.476950 2.808087 4.236689 7.883763 2.177930 8.695615 7.037619 5.806353 8.471794 9.940269 1.095022 9.737499 10.400531 7.218688 7.886330 2.595367 3.130912 4.876101 4.439671 2.525466 3.074199 5.238560 8.121549 10.634300 0.000000 6.368393 5.797483 7.195362 6.499186 5.152215 7.504215 5.751707 3.499671 4.737788 7.635361 2.181571 8.186577 6.443576 5.871337 8.439329 9.411859 1.094007 9.625499 10.062536 6.225892 6.646961 3.783659 3.784241 5.621293 4.893551 2.507336 2.499344 4.978724 8.311191 9.958805 1.768804 0.000000 5.261418 6.396491 7.405195 5.780062 4.659287 7.065336 5.707543 2.809156 4.241106 6.737544 2.176726 7.465163 6.055556 5.047206 7.314792 8.617070 1.095043 8.476692 9.061166 6.476220 7.466069 3.143457 2.593394 4.917429 4.768035 3.078179 2.518073 4.785698 7.074267 9.284388 1.767761 1.768427 0.000000 4.792906 9.076911 7.893753 4.690084 6.598804 5.190758 6.905670 8.072787 7.561219 3.364461 8.879590 3.826044 5.622607 5.277443 2.140118 3.405033 9.658837 1.083557 2.150997 7.865521 10.237941 8.835244 7.344761 7.290575 8.457000 9.670920 8.340702 7.058562 2.473586 4.312710 10.332317 10.348652 9.084923 0.000000 6.291882 8.819866 7.126041 5.243471 7.536521 4.638535 6.901864 9.300628 8.772270 3.858431 9.777662 3.359547 5.604984 6.333469 3.417281 2.145347 10.571174 2.153382 1.083455 7.484742 9.722081 10.223345 8.662190 8.753970 9.558604 10.515736 9.010702 7.679585 4.305668 2.502113 11.413868 11.056039 10.029376 2.469929 0.000000 8.159394 2.024636 3.712489 6.624860 6.098200 6.086716 4.245357 7.081319 6.762901 7.752230 6.041063 7.449984 5.471107 6.952730 9.114658 8.561701 6.915249 10.039159 9.803034 3.249094 1.087913 7.849942 7.678843 7.755520 6.330155 5.595761 5.330902 5.091611 9.549241 8.574250 7.704135 6.478089 7.510582 11.085694 10.704589 0.000000 8.075885 2.092892 2.657825 6.211379 6.237509 5.214765 3.923355 7.758031 7.202913 7.128190 6.949357 6.586603 4.915392 6.847901 8.508214 7.545588 7.970897 9.264030 8.851068 2.683263 1.091004 8.641176 8.225502 8.089462 6.887809 6.667119 6.099659 5.233781 9.089323 7.418608 8.841872 7.674083 8.415989 10.332795 9.671445 1.787663 0.000000 8.030880 2.092856 2.658593 6.210925 6.276388 5.208970 3.925265 7.395609 7.187181 7.125721 6.357045 6.581627 4.914096 6.837172 8.509603 7.541197 7.099888 9.265304 8.849516 2.683827 1.090975 8.305751 7.760036 8.174372 7.014918 6.209156 5.437480 5.275438 9.093041 7.412609 8.043748 6.642637 7.458553 10.335893 9.669957 1.787494 1.787623 0.000000 5.463557 3.986565 2.072377 3.176522 4.950760 1.013665 2.722578 6.953680 6.391367 3.232465 6.760722 2.164561 2.067872 4.534315 4.507829 2.920094 7.745685 4.891806 4.265968 2.642485 4.696931 8.035923 6.802732 6.950994 6.776825 7.167074 5.743984 4.405803 5.391791 2.863412 8.746525 7.876414 7.611501 5.972378 5.054203 5.719051 4.666106 4.658324 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385934 0.2298205 0.1493806 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= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 1.66468070e-01 1.14145159e+00 -4.32732236e-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 -0.008530640 -0.017596512 -0.000012571 0.013586977 -0.005833087 -0.002151172 -0.009078296 0.015775180 0.004101293 -0.000894229 -0.003144009 -0.001003467 0.004227628 0.001949988 -0.002147399 -0.002891678 0.010030956 0.002623528 0.007673247 -0.001759445 -0.001208977 0.000702724 -0.001871893 0.001157971 0.002294078 -0.006515429 -0.002620327 -0.003930655 -0.002649253 -0.000503255 0.000067050 0.002622446 -0.000815716 -0.004625332 0.002645450 0.000893452 0.003073256 -0.000002212 -0.000540581 0.005329690 0.006422896 -0.000792181 -0.000001305 -0.005451960 -0.001484947 -0.001674554 0.004656683 0.001174845 0.002538227 0.000584177 0.002169486 -0.003977290 -0.003392139 -0.000712839 -0.004951571 0.001493840 0.000562303 -0.004906297 -0.009496848 -0.001614351 0.007701609 0.010478946 0.002524871 0.001012160 -0.001311999 -0.000203771 -0.001128886 0.000501100 0.001196357 -0.001592420 -0.000090653 0.000149076 0.000784386 0.000833370 -0.001268726 0.000618945 -0.000253599 -0.001762975 -0.000959136 0.000324847 -0.000029986 0.000063159 0.002541722 0.000903961 0.002050361 -0.000356670 -0.000182056 0.000289472 0.001305270 0.000300809 0.001201055 -0.002269809 -0.000356350 0.001538540 0.001928891 0.000022185 -0.001475535 -0.000204800 0.001996250 -0.001216811 -0.001138974 -0.000198476 -0.001589146 0.000403096 0.000134363 0.001423733 -0.001287697 -0.000389938 -0.002160404 -0.000358816 -0.001541598 -0.002154230 -0.001186830 0.001218777 0.001562117 0.001673774 0.000412133 0.017596512 0.003992325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.413601339385 -989.413604381569 -0.000003042183 -989.413604389529 -0.000000007960 -989.413604410448 -0.000000020919 -989.413604411428 -0.000000000980 -989.413604411598 -0.000000000170 -989.413604411657 -0.000000000059 -989.413604412 7 9.853053806269e+02 -5.684953260738e+03 2.021669906746e+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) PT43236.400S Thu Mar 17 05:01:35 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 -0.495817 -0.135732 -0.431654 -0.198619 -0.230122 -0.270578 -0.633295 -0.151972 -0.275085 1.020506 -0.115204 0.389811 0.404254 0.145153 -0.579331 -0.679925 -0.621162 -0.451568 -0.236464 0.261462 -0.165746 0.158167 0.160183 0.179184 0.178986 0.148291 0.148382 0.405742 0.176444 0.165293 0.145133 0.146731 0.145997 0.167764 0.169313 0.182870 0.174597 0.177011 0.421003 -0.00000 -19.17166 -19.11731 -19.11098 -14.39974 -14.38096 -14.34131 -14.31634 -10.33223 -10.32704 -10.31988 -10.23448 -10.23237 -10.21684 -10.20133 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11786 -1.08764 -1.05331 -1.02448 -0.95153 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69572 -0.65592 -0.64396 -0.62964 -0.60290 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50961 -0.49295 -0.48905 -0.48122 -0.46815 -0.45987 -0.45703 -0.44961 -0.44595 -0.43771 -0.43401 -0.42166 -0.41859 -0.41243 -0.38504 -0.38030 -0.37311 -0.37094 -0.36730 -0.36234 -0.34778 -0.33891 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30182 -0.28527 -0.27383 -0.25424 -0.23316 -0.04859 -0.02388 -0.00489 0.00104 0.01387 0.01668 0.02257 0.02689 0.02975 0.03158 0.03558 0.04151 0.04621 0.04997 0.05103 0.05470 0.05882 0.06376 0.06852 0.07203 0.07490 0.07656 0.07787 0.08194 0.08583 0.08721 0.09466 0.10051 0.10405 0.10742 0.11404 0.11543 0.11971 0.12138 0.12971 0.13172 0.13523 0.13665 0.14196 0.14278 0.14666 0.14907 0.15468 0.15732 0.16020 0.16403 0.16581 0.16855 0.17335 0.17519 0.17673 0.18007 0.18228 0.18408 0.19230 0.19330 0.19655 0.19789 0.20094 0.20272 0.20541 0.20881 0.20990 0.21372 0.21605 0.21700 0.22355 0.22738 0.22805 0.23233 0.23638 0.23762 0.24057 0.24635 0.24827 0.25189 0.25338 0.25885 0.26030 0.26346 0.26623 0.26857 0.26873 0.27417 0.27961 0.28545 0.28695 0.28942 0.29115 0.29438 0.29866 0.30224 0.30532 0.30955 0.31327 0.31742 0.31959 0.32214 0.32510 0.32924 0.33215 0.33999 0.34325 0.35256 0.35535 0.35699 0.35983 0.36287 0.37440 0.38218 0.39759 0.40088 0.40460 0.41438 0.41564 0.42791 0.43020 0.43684 0.44379 0.44854 0.45304 0.45823 0.46335 0.46815 0.48204 0.48694 0.49983 0.50854 0.51243 0.52177 0.52413 0.53101 0.53628 0.53998 0.54132 0.54890 0.56175 0.56417 0.57105 0.57417 0.57741 0.58292 0.59289 0.59858 0.60418 0.60891 0.61364 0.62036 0.63299 0.63586 0.64261 0.64614 0.65627 0.65792 0.66311 0.67039 0.67513 0.68393 0.69266 0.69658 0.70304 0.70936 0.71207 0.71470 0.71641 0.72231 0.72814 0.73202 0.73870 0.74527 0.75165 0.75647 0.75908 0.76814 0.76941 0.77502 0.78375 0.79882 0.80548 0.82179 0.82761 0.83786 0.84353 0.85826 0.86435 0.86937 0.88762 0.89251 0.90194 0.90292 0.91988 0.92050 0.93018 0.93318 0.94892 0.95687 0.97307 0.97846 0.98874 0.99058 1.00111 1.00438 1.01010 1.01765 1.01968 1.02993 1.03881 1.05271 1.05727 1.07264 1.07514 1.08483 1.08990 1.09081 1.10271 1.11769 1.12332 1.12706 1.14327 1.14983 1.15509 1.16183 1.16792 1.17170 1.17910 1.19553 1.20706 1.22380 1.24878 1.25978 1.27622 1.28361 1.29290 1.30193 1.31331 1.33407 1.34898 1.36770 1.37171 1.37634 1.38527 1.40218 1.41950 1.43076 1.44670 1.44994 1.47092 1.47381 1.49675 1.50879 1.51362 1.52553 1.53479 1.54264 1.55176 1.55467 1.55751 1.56317 1.56560 1.57344 1.57760 1.58193 1.59293 1.59451 1.61163 1.61916 1.62817 1.63121 1.64379 1.65651 1.66646 1.67123 1.67626 1.68483 1.68990 1.70516 1.71070 1.71422 1.71835 1.73239 1.73720 1.74531 1.74900 1.75563 1.76283 1.77289 1.78737 1.79950 1.81113 1.81842 1.83516 1.84428 1.86541 1.86733 1.87485 1.88069 1.88731 1.89195 1.89992 1.90196 1.91951 1.92352 1.93387 1.94769 1.96010 1.98125 1.99415 2.01201 2.01908 2.02968 2.03942 2.05812 2.07630 2.08964 2.10193 2.10995 2.11816 2.12593 2.13050 2.14768 2.17598 2.18521 2.19631 2.20615 2.21008 2.22216 2.23259 2.24105 2.26592 2.28062 2.30933 2.32023 2.33207 2.34394 2.37579 2.39640 2.40303 2.41296 2.42428 2.43374 2.44208 2.45814 2.46768 2.47917 2.49005 2.50042 2.51874 2.52812 2.53681 2.53915 2.54342 2.54835 2.54980 2.56920 2.58916 2.59743 2.61379 2.61767 2.62844 2.63825 2.64389 2.66517 2.67263 2.67892 2.70153 2.70479 2.71699 2.72477 2.73400 2.73575 2.74354 2.74716 2.76767 2.77424 2.78192 2.78780 2.80137 2.80961 2.81389 2.81823 2.82758 2.83099 2.84903 2.85843 2.86326 2.87121 2.88007 2.88490 2.89099 2.91028 2.91743 2.93058 2.93629 2.95178 2.95746 2.98914 2.99945 3.00102 3.01493 3.02572 3.04466 3.04873 3.06403 3.07556 3.11074 3.12287 3.20617 3.21158 3.24744 3.25821 3.30527 3.31891 3.34099 3.34508 3.36024 3.39946 3.41781 3.43889 3.46596 3.48461 3.52860 3.54696 3.56931 3.59727 3.63066 3.63775 3.67222 3.71242 3.75617 3.78667 3.79596 3.81908 3.82304 3.83380 3.85612 3.87186 3.88011 3.89415 3.89968 3.92025 3.94548 3.96930 3.98738 4.03369 4.03792 4.06404 4.10047 4.11889 4.12616 4.21779 4.22444 4.36023 4.46443 4.70644 4.78125 4.83842 4.88620 4.95461 4.97848 5.03758 5.07831 5.09464 5.17464 5.25818 5.32217 5.34435 5.43117 5.70081 5.81419 5.88189 23.62016 23.81626 23.85094 23.87467 23.88958 23.90933 23.92081 23.93759 23.95315 23.96704 23.98507 24.06264 24.09757 24.18612 35.52206 35.64007 35.69841 35.72807 49.91913 50.00237 50.03695 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 -0.478740 -0.163428 -0.426245 -0.167048 -0.233800 -0.278084 -0.611057 -0.057201 -0.323533 1.007871 -0.152664 0.386306 0.346608 0.094878 -0.539111 -0.672485 -0.619042 -0.464363 -0.234687 0.247560 -0.137542 0.152775 0.158670 0.185961 0.181734 0.147238 0.154247 0.410656 0.179565 0.167845 0.144099 0.146577 0.144528 0.170777 0.172081 0.183665 0.176257 0.176981 0.422153 -0.00000 -8.75570897e-02 1.04290713e+00 1.87058113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2225 2.6508 0.4755 2.7023 -99.1772 -128.7280 -126.5065 -2.1321 -6.1527 0.3289 18.9601 -10.5908 -8.3693 -2.1321 -6.1527 0.3289 -40.8160 72.2302 -10.5330 43.1167 21.6461 7.8627 16.8963 12.0776 -5.2185 1.9238 -5189.3222 -3535.6428 -598.3588 75.2339 -175.7069 228.3812 -34.6632 -10.4565 19.0089 -1286.6459 -1104.0118 -690.2853 55.6695 -41.1138 -4.0507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4136044 7.75E-9 4.691E-6 13.9357581,-7.4439718,-6.4917863,-3.4391586,-3.9040109,0.5099395 C01 [X(C14H18N4O3)] -0.0018493 1.0431405 0.2053456 0.000002219 0.000006580 0.000002821 0.000018730 0.000001640 -0.000000726 0.000003684 0.000003757 -0.000000776 -0.000006854 0.000013011 -0.000008945 -0.000001173 0.000014715 0.000003381 0.000000357 0.000002659 -0.000003383 0.000000729 0.000006619 -0.000014646 -0.000000828 -0.000001890 0.000000895 0.000003750 -0.000011022 0.000000054 0.000002680 -0.000000705 0.000005751 0.000000225 -0.000000621 -0.000003173 -0.000001092 0.000002607 0.000003188 0.000003739 -0.000006914 0.000010811 -0.000001406 -0.000016977 0.000000157 -0.000005211 0.000001133 -0.000001002 -0.000000148 0.000001297 0.000002255 -0.000002078 0.000001220 -0.000000050 0.000001421 0.000002956 0.000002346 0.000000440 0.000002648 0.000002032 -0.000016261 -0.000009049 0.000004593 -0.000000602 -0.000005814 -0.000003156 -0.000002196 -0.000000470 -0.000002671 -0.000000513 -0.000000272 -0.000000897 -0.000003204 -0.000002162 0.000000743 -0.000001002 -0.000001463 -0.000000155 -0.000001049 -0.000002380 -0.000000807 -0.000000278 -0.000001721 0.000000890 -0.000003771 -0.000002464 -0.000000122 0.000000067 0.000002047 0.000001537 0.000001399 0.000002430 0.000001440 -0.000000517 -0.000003541 -0.000001243 0.000001387 -0.000002180 -0.000001659 -0.000000282 -0.000000828 -0.000000504 -0.000000589 0.000002372 0.000002830 0.000000700 0.000003749 0.000002343 0.000001885 -0.000002017 -0.000002385 0.000001754 0.000000235 -0.000001981 0.000002630 0.000000381 -0.000001474 0.000001257 0.000000432 0.000001690 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-GALAPAGAR PAULAPLA Optimization benomyl CONF4 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 CONF4 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/CONF4/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 1.2296 1.3537 1.4447 1.2337 1.4182 1.3963 1.439 1.4656 1.3365 1.0208 1.3885 1.3513 1.0137 1.3166 1.3617 1.5306 1.5311 1.0962 1.096 1.0903 1.0918 1.4009 1.392 1.5298 1.0968 1.0954 1.3872 1.3972 1.0775 1.3943 1.0827 1.095 1.094 1.095 1.4 1.0836 1.0835 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 38 116.3112 108.3583 123.7251 127.8699 121.0846 119.6881 116.5413 110.7983 127.9136 121.2875 119.2731 113.7311 107.7047 108.9947 109.497 109.8547 106.8097 113.1579 108.2918 106.6975 110.5149 110.2826 107.6769 106.4733 133.1258 120.3941 112.5296 109.0273 109.5794 109.7426 109.3473 106.4291 107.1276 130.2986 122.5725 107.2419 123.0631 129.6949 118.6176 125.436 115.9274 117.335 121.6042 121.0607 117.0008 120.9024 122.0967 111.0652 111.4179 110.9679 107.8081 107.6413 107.7731 121.8308 118.6986 119.4706 120.8656 119.4329 119.7013 121.815 109.8229 128.3619 105.2797 110.4752 110.4741 110.2569 110.2436 110.023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0268 179.8441 -179.9661 -60.9452 61.0294 -0.0664 178.9559 177.6229 -3.3548 0.1878 -179.9232 -177.3775 2.5115 -6.299 172.1993 170.9225 -10.5793 -80.1177 42.7595 158.4204 80.6707 -156.4521 -40.7912 -10.0601 171.558 -171.425 10.1931 0.2012 -179.3787 179.9085 0.3285 -0.2418 179.879 -179.9716 0.1493 -179.9662 -0.104 179.545 -0.5949 -64.0939 174.2698 55.3276 174.369 52.7327 -66.2095 58.8418 -62.7945 178.2633 -179.5787 -57.5803 58.536 -59.0442 62.9543 179.0706 57.958 179.9564 -63.9273 -0.077 179.5428 -179.2497 0.3701 -179.2584 0.7409 -0.3454 179.6539 59.6845 179.8917 -60.0113 -61.9079 58.2993 178.3964 -178.2987 -58.0915 62.0055 179.4253 -0.4572 -0.0983 -179.9809 0.0743 -179.9194 -179.925 0.0813 -0.1783 179.9629 179.7028 -0.1561 0.193 -179.9485 -179.8133 0.0452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00215 0.00266 0.00287 0.00336 0.00374 0.00418 0.00453 0.00474 0.00922 0.01166 0.01239 0.01568 0.01614 0.01632 0.01698 0.01869 0.01988 0.02396 0.02498 0.02783 0.02986 0.03036 0.03404 0.03522 0.03760 0.03785 0.03872 0.03921 0.04284 0.04492 0.04535 0.04971 0.05686 0.07007 0.07253 0.08210 0.08318 0.08344 0.09260 0.09895 0.10588 0.10758 0.11538 0.11826 0.11981 0.12109 0.12173 0.12277 0.12514 0.13484 0.13709 0.15699 0.16361 0.17477 0.18522 0.18683 0.18792 0.19181 0.19308 0.19801 0.20694 0.21652 0.22145 0.22305 0.23357 0.23633 0.24151 0.24743 0.27063 0.27651 0.28007 0.29020 0.30459 0.31186 0.32186 0.32326 0.32459 0.32777 0.32889 0.33011 0.33354 0.33447 0.33507 0.33761 0.33813 0.34040 0.34552 0.35528 0.35654 0.35758 0.35830 0.36124 0.36840 0.37370 0.38544 0.39571 0.40242 0.41296 0.41663 0.45081 0.45646 0.46464 0.48145 0.48988 0.50022 0.51137 0.53444 0.71496 0.74302 0.75938 0.81179 Angle between quadratic step and forces= 65.95 degrees. 1 2 0.00050086 0.00000024 0.00000008 0.00000002 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 2.32364 2.55820 2.73011 2.33133 2.68002 2.63860 2.71930 2.76965 2.52562 1.92911 2.62396 2.55351 1.91555 2.48806 2.57319 2.89247 2.89332 2.07156 2.07115 2.06036 2.06318 2.64733 2.63048 2.89081 2.07260 2.07006 2.62151 2.64025 2.03624 2.63478 2.04600 2.06929 2.06737 2.06933 2.64564 2.04763 2.04743 2.05586 2.06170 2.06164 2.03001 1.89121 2.15941 2.23175 2.11332 2.08895 2.03403 1.93379 2.23251 2.11687 2.08171 1.98498 1.87980 1.90232 1.91108 1.91733 1.86418 1.97498 1.89005 1.86222 1.92885 1.92479 1.87932 1.85831 2.32348 2.10127 1.96401 1.90288 1.91252 1.91537 1.90847 1.85754 1.86973 2.27414 2.13929 1.87172 2.14786 2.26360 2.07027 2.18927 2.02331 2.04788 2.12239 2.11291 2.04205 2.11014 2.13099 1.93845 1.94461 1.93675 1.88161 1.87869 1.88100 2.12635 2.07168 2.08516 2.10950 2.08450 2.08918 2.12607 1.91677 2.24034 1.83748 1.92816 1.92814 1.92435 1.92411 1.92026 -0.00047 3.13887 -3.14100 -1.06369 1.06516 -0.00116 3.12337 3.10010 -0.05855 0.00328 -3.14025 -3.09582 0.04383 -0.10994 3.00544 2.98316 -0.18464 -1.39832 0.74629 2.76496 1.40797 -2.73060 -0.71194 -0.17558 2.99425 -2.99193 0.17790 0.00351 -3.13075 3.13999 0.00573 -0.00422 3.13948 -3.14110 0.00261 -3.14100 -0.00181 3.13365 -0.01038 -1.11865 3.04158 0.96565 3.04331 0.92036 -1.15557 1.02698 -1.09597 3.11128 -3.13424 -1.00497 1.02165 -1.03052 1.09876 3.12537 1.01156 3.14083 -1.11574 -0.00134 3.13361 -3.12850 0.00646 -3.12865 0.01293 -0.00603 3.13555 1.04169 3.13970 -1.04739 -1.08050 1.01752 3.11360 -3.11190 -1.01389 1.08220 3.13156 -0.00798 -0.00172 -3.14126 0.00130 -3.14019 -3.14028 0.00142 -0.00311 3.14094 3.13641 -0.00272 0.00337 -3.14069 -3.13833 0.00079 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00012 0.00008 -0.00006 -0.00010 -0.00004 0.00001 0.00006 0.00010 0.00004 -0.00008 -0.00005 -0.00017 0.00032 0.00046 -0.00034 -0.00037 0.00003 0.00004 0.00003 0.00004 0.00005 0.00005 0.00005 0.00006 0.00005 -0.00005 -0.00004 -0.00003 -0.00008 -0.00008 -0.00006 -0.00007 -0.00007 -0.00005 0.00002 -0.00002 0.00013 0.00009 0.00005 0.00007 -0.00009 -0.00007 -0.00018 -0.00018 -0.00017 -0.00018 -0.00018 -0.00017 -0.00019 -0.00019 -0.00018 -0.00007 -0.00006 -0.00002 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00000 2.32362 2.55826 2.73010 2.33133 2.68001 2.63858 2.71935 2.76969 2.52561 1.92911 2.62397 2.55351 1.91555 2.48807 2.57317 2.89246 2.89332 2.07156 2.07114 2.06036 2.06318 2.64733 2.63048 2.89081 2.07259 2.07006 2.62152 2.64024 2.03624 2.63478 2.04600 2.06930 2.06737 2.06933 2.64565 2.04763 2.04743 2.05586 2.06170 2.06165 2.03000 1.89121 2.15940 2.23173 2.11330 2.08901 2.03404 1.93379 2.23251 2.11688 2.08172 1.98500 1.87977 1.90232 1.91108 1.91733 1.86419 1.97500 1.89003 1.86222 1.92884 1.92479 1.87933 1.85832 2.32347 2.10128 1.96400 1.90289 1.91253 1.91538 1.90846 1.85755 1.86972 2.27415 2.13929 1.87173 2.14785 2.26360 2.07027 2.18929 2.02330 2.04788 2.12238 2.11292 2.04205 2.11015 2.13099 1.93845 1.94462 1.93675 1.88160 1.87869 1.88100 2.12635 2.07168 2.08516 2.10951 2.08449 2.08918 2.12606 1.91676 2.24037 1.83748 1.92817 1.92815 1.92434 1.92411 1.92025 -0.00059 3.13873 -3.14097 -1.06366 1.06520 -0.00116 3.12325 3.09920 -0.05958 0.00325 -3.14017 -3.09489 0.04487 -0.10931 3.00611 2.98270 -0.18507 -1.39832 0.74628 2.76495 1.40814 -2.73044 -0.71177 -0.17546 2.99433 -2.99199 0.17780 0.00348 -3.13074 3.14005 0.00583 -0.00418 3.13940 -3.14115 0.00244 -3.14068 -0.00136 3.13331 -0.01075 -1.11862 3.04162 0.96568 3.04336 0.92041 -1.15553 1.02703 -1.09591 3.11134 -3.13429 -1.00501 1.02162 -1.03059 1.09868 3.12531 1.01149 3.14077 -1.11579 -0.00133 3.13359 -3.12837 0.00655 -3.12860 0.01300 -0.00612 3.13548 1.04151 3.13952 -1.04757 -1.08068 1.01733 3.11343 -3.11209 -1.01408 1.08202 3.13149 -0.00804 -0.00174 -3.14127 0.00134 -3.14016 -3.14026 0.00143 -0.00314 3.14094 3.13636 -0.00274 0.00339 -3.14070 -3.13830 0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.002238 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.580721e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.5885983060 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 -0.0364840420 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.245273 0.000000 6.333736 2.261740 0.000000 2.297305 4.604786 4.173346 0.000000 2.281189 4.327484 5.054363 2.353447 0.000000 4.482121 4.181495 2.703219 2.212238 4.190334 0.000000 4.209459 2.221932 2.336943 2.385168 2.719205 2.414959 0.000000 3.425309 5.693365 6.848508 4.416277 2.501076 6.234680 4.637083 0.000000 2.824399 5.247879 6.339913 3.724957 1.465637 5.639524 4.023755 1.530628 0.000000 2.819839 5.733233 4.811443 1.418204 3.680449 2.244174 3.543992 5.576695 4.954049 0.000000 4.498674 4.899085 6.288837 4.828244 3.089625 6.220854 4.351592 1.531079 2.563843 6.080779 0.000000 4.164143 5.507360 4.078922 2.258454 4.590786 1.388542 3.542858 6.576589 5.982501 1.400905 6.823872 0.000000 3.612944 3.455436 2.777066 1.396285 2.890021 1.351258 1.316627 4.977688 4.335577 2.282168 4.984702 2.255304 0.000000 1.229615 5.025188 5.183323 1.438993 1.336499 3.614974 2.998520 3.215918 2.440700 2.519550 3.964348 3.644870 2.546988 0.000000 2.901259 7.091215 6.191285 2.578368 4.484811 3.565029 4.881428 6.115464 5.536669 1.391991 6.860146 2.423512 3.657074 3.174531 0.000000 5.245456 6.694444 4.988427 3.591375 5.941016 2.518766 4.862028 7.868420 7.305206 2.445304 8.141367 1.387246 3.610593 4.912542 2.852208 0.000000 5.516577 5.974634 7.287967 5.960230 4.493169 7.244513 5.564003 2.545427 3.923023 7.078376 1.529751 7.789843 6.123973 5.158961 7.765321 9.027487 0.000000 4.281553 8.039242 6.811569 3.768194 5.841889 4.108849 5.892686 7.474727 6.930826 2.382393 8.161967 2.742543 4.593451 4.548369 1.397158 2.430406 8.997742 0.000000 5.268376 7.876483 6.314595 4.161951 6.453826 3.716514 5.891176 8.244848 7.698130 2.775135 8.725419 2.371643 4.582171 5.257904 2.444457 1.394268 9.562460 1.400015 0.000000 5.564093 1.353739 1.233688 3.618110 4.006994 2.849346 1.361675 5.731357 5.208342 4.575267 5.167354 4.201933 2.311048 4.358607 5.960771 5.351891 6.262830 6.807686 6.560885 0.000000 7.673427 1.444714 2.655961 5.931913 5.769411 5.143742 3.559102 7.021435 6.641570 6.951680 6.081228 6.525098 4.679058 6.452235 8.334753 7.576794 7.006152 9.175087 8.852412 2.377727 0.000000 4.145440 6.606606 7.892116 5.419733 3.415090 7.305213 5.677728 1.096224 2.136603 6.536878 2.160156 7.602483 6.040719 4.130167 6.955783 8.877389 2.779935 8.319368 9.177303 6.747806 7.894268 0.000000 2.932337 6.142217 6.980214 4.141740 2.741307 6.017760 4.801899 1.096004 2.153157 5.110474 2.164554 6.173712 4.880727 2.983802 5.497932 7.380909 2.776885 6.810244 7.638408 5.967670 7.494373 1.760069 0.000000 2.574267 6.193585 7.125113 4.028000 2.083244 6.114764 4.793303 2.168238 1.090295 5.068177 3.500117 6.245853 4.888843 2.623201 5.398936 7.492417 4.708409 6.786916 7.705947 6.047391 7.602112 2.426272 2.509882 0.000000 3.806850 5.039201 6.434075 4.409777 2.063884 6.125541 4.221599 2.166430 1.091790 5.717326 2.785168 6.632356 4.786294 3.275298 6.404182 7.986330 4.213251 7.786890 8.479356 5.242116 6.351933 2.511012 3.062403 1.761721 0.000000 5.180010 4.721129 6.429598 5.401064 3.431999 6.701875 4.575861 2.154539 2.784576 6.742566 1.096771 7.432127 5.417308 4.543214 7.596564 8.789411 2.162531 8.921176 9.448476 5.246730 5.809613 2.500276 3.063822 3.754168 2.558336 0.000000 4.281251 4.025758 5.256807 4.118854 2.762075 5.265163 3.417875 2.160617 2.799985 5.375183 1.095430 5.963492 4.079095 3.538333 6.296818 7.276689 2.156485 7.541223 7.967212 4.180923 5.232684 3.064593 2.519410 3.815290 3.098555 1.755698 0.000000 3.150410 3.307864 4.187811 2.459196 1.020841 3.802156 1.881244 2.997265 2.161542 3.876188 3.083982 4.499125 2.451783 2.011878 4.919140 5.885107 4.519346 6.196801 6.603093 3.071107 4.748951 3.962144 3.359097 2.982168 2.386777 3.275403 2.504658 0.000000 2.342005 7.531916 6.910270 2.928539 4.324891 4.404789 5.313601 5.700264 5.139622 2.161197 6.646876 3.409527 4.219962 3.011176 1.077533 3.929699 7.529071 2.160237 3.421519 6.517846 8.855556 6.422741 5.040153 4.824663 6.063851 7.397389 6.244826 4.959295 0.000000 6.240159 6.836515 4.883477 4.407923 6.719239 2.844346 5.257848 8.676587 8.127357 3.424427 8.809557 2.153932 4.127606 5.797441 3.934771 1.082694 9.673233 3.422596 2.172654 5.484419 7.536232 9.716460 8.233464 8.394649 8.743601 9.416118 7.876719 6.531673 5.012287 0.000000 6.025675 6.861601 8.288022 6.765100 5.093577 8.203587 6.476950 2.808087 4.236689 7.883763 2.177930 8.695615 7.037619 5.806353 8.471794 9.940269 1.095022 9.737499 10.400531 7.218688 7.886330 2.595367 3.130912 4.876101 4.439671 2.525466 3.074199 5.238560 8.121549 10.634300 0.000000 6.368393 5.797483 7.195362 6.499186 5.152215 7.504215 5.751707 3.499671 4.737788 7.635361 2.181571 8.186577 6.443576 5.871337 8.439329 9.411859 1.094007 9.625499 10.062536 6.225892 6.646961 3.783659 3.784241 5.621293 4.893551 2.507336 2.499344 4.978724 8.311191 9.958805 1.768804 0.000000 5.261418 6.396491 7.405195 5.780062 4.659287 7.065336 5.707543 2.809156 4.241106 6.737544 2.176726 7.465163 6.055556 5.047206 7.314792 8.617070 1.095043 8.476692 9.061166 6.476220 7.466069 3.143457 2.593394 4.917429 4.768035 3.078179 2.518073 4.785698 7.074267 9.284388 1.767761 1.768427 0.000000 4.792906 9.076911 7.893753 4.690084 6.598804 5.190758 6.905670 8.072787 7.561219 3.364461 8.879590 3.826044 5.622607 5.277443 2.140118 3.405033 9.658837 1.083557 2.150997 7.865521 10.237941 8.835244 7.344761 7.290575 8.457000 9.670920 8.340702 7.058562 2.473586 4.312710 10.332317 10.348652 9.084923 0.000000 6.291882 8.819866 7.126041 5.243471 7.536521 4.638535 6.901864 9.300628 8.772270 3.858431 9.777662 3.359547 5.604984 6.333469 3.417281 2.145347 10.571174 2.153382 1.083455 7.484742 9.722081 10.223345 8.662190 8.753970 9.558604 10.515736 9.010702 7.679585 4.305668 2.502113 11.413868 11.056039 10.029376 2.469929 0.000000 8.159394 2.024636 3.712489 6.624860 6.098200 6.086716 4.245357 7.081319 6.762901 7.752230 6.041063 7.449984 5.471107 6.952730 9.114658 8.561701 6.915249 10.039159 9.803034 3.249094 1.087913 7.849942 7.678843 7.755520 6.330155 5.595761 5.330902 5.091611 9.549241 8.574250 7.704135 6.478089 7.510582 11.085694 10.704589 0.000000 8.075885 2.092892 2.657825 6.211379 6.237509 5.214765 3.923355 7.758031 7.202913 7.128190 6.949357 6.586603 4.915392 6.847901 8.508214 7.545588 7.970897 9.264030 8.851068 2.683263 1.091004 8.641176 8.225502 8.089462 6.887809 6.667119 6.099659 5.233781 9.089323 7.418608 8.841872 7.674083 8.415989 10.332795 9.671445 1.787663 0.000000 8.030880 2.092856 2.658593 6.210925 6.276388 5.208970 3.925265 7.395609 7.187181 7.125721 6.357045 6.581627 4.914096 6.837172 8.509603 7.541197 7.099888 9.265304 8.849516 2.683827 1.090975 8.305751 7.760036 8.174372 7.014918 6.209156 5.437480 5.275438 9.093041 7.412609 8.043748 6.642637 7.458553 10.335893 9.669957 1.787494 1.787623 0.000000 5.463557 3.986565 2.072377 3.176522 4.950760 1.013665 2.722578 6.953680 6.391367 3.232465 6.760722 2.164561 2.067872 4.534315 4.507829 2.920094 7.745685 4.891806 4.265968 2.642485 4.696931 8.035923 6.802732 6.950994 6.776825 7.167074 5.743984 4.405803 5.391791 2.863412 8.746525 7.876414 7.611501 5.972378 5.054203 5.719051 4.666106 4.658324 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385934 0.2298205 0.1493806 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= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413604411705 -989.413604412 1 9.853053809920e+02 -5.684953255834e+03 2.021669901476e+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. 12085 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.87D+02 8.89D+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= 3.76D+01 1.22D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 2.98D-01 7.01D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.36D-03 2.90D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.91D-06 1.11D-04. 98 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.66D-09 4.77D-06. 39 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 6.87D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 9.49D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 725 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.470 44.714 340.323 -32.574 15.575 199.678 377.840 37.877 347.770 -36.767 17.449 205.060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29916.200S Thu Mar 17 06:04:01 2022 -19.17166 -19.11731 -19.11098 -14.39974 -14.38096 -14.34131 -14.31634 -10.33223 -10.32704 -10.31988 -10.23448 -10.23237 -10.21684 -10.20133 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11786 -1.08764 -1.05331 -1.02448 -0.95153 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69572 -0.65592 -0.64396 -0.62964 -0.60290 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50961 -0.49295 -0.48905 -0.48122 -0.46815 -0.45987 -0.45703 -0.44961 -0.44595 -0.43771 -0.43401 -0.42166 -0.41859 -0.41243 -0.38504 -0.38030 -0.37311 -0.37094 -0.36730 -0.36234 -0.34778 -0.33891 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30182 -0.28527 -0.27383 -0.25424 -0.23316 -0.04859 -0.02388 -0.00489 0.00104 0.01387 0.01668 0.02257 0.02689 0.02975 0.03158 0.03558 0.04151 0.04621 0.04997 0.05103 0.05470 0.05882 0.06376 0.06852 0.07203 0.07490 0.07656 0.07787 0.08194 0.08583 0.08721 0.09466 0.10051 0.10405 0.10742 0.11404 0.11543 0.11971 0.12138 0.12971 0.13172 0.13523 0.13665 0.14196 0.14278 0.14666 0.14907 0.15468 0.15732 0.16020 0.16403 0.16581 0.16855 0.17335 0.17519 0.17673 0.18007 0.18228 0.18408 0.19230 0.19330 0.19655 0.19789 0.20095 0.20272 0.20541 0.20881 0.20990 0.21372 0.21605 0.21700 0.22355 0.22738 0.22805 0.23233 0.23638 0.23762 0.24057 0.24635 0.24827 0.25189 0.25338 0.25885 0.26030 0.26346 0.26623 0.26857 0.26873 0.27417 0.27961 0.28545 0.28695 0.28942 0.29115 0.29438 0.29866 0.30224 0.30532 0.30955 0.31327 0.31742 0.31959 0.32214 0.32510 0.32924 0.33215 0.33999 0.34325 0.35256 0.35535 0.35699 0.35983 0.36287 0.37440 0.38218 0.39759 0.40088 0.40460 0.41438 0.41564 0.42791 0.43020 0.43684 0.44379 0.44854 0.45304 0.45823 0.46335 0.46815 0.48204 0.48694 0.49983 0.50854 0.51243 0.52177 0.52413 0.53101 0.53628 0.53998 0.54132 0.54890 0.56175 0.56417 0.57105 0.57417 0.57741 0.58292 0.59289 0.59858 0.60418 0.60891 0.61364 0.62036 0.63299 0.63586 0.64261 0.64614 0.65627 0.65792 0.66311 0.67039 0.67513 0.68393 0.69266 0.69658 0.70304 0.70936 0.71207 0.71470 0.71641 0.72231 0.72814 0.73202 0.73870 0.74527 0.75165 0.75647 0.75908 0.76814 0.76941 0.77502 0.78375 0.79882 0.80548 0.82179 0.82761 0.83786 0.84353 0.85826 0.86435 0.86937 0.88762 0.89251 0.90194 0.90292 0.91988 0.92050 0.93018 0.93318 0.94892 0.95687 0.97307 0.97846 0.98874 0.99058 1.00111 1.00438 1.01010 1.01765 1.01968 1.02993 1.03881 1.05271 1.05727 1.07264 1.07514 1.08483 1.08990 1.09081 1.10271 1.11769 1.12332 1.12706 1.14327 1.14983 1.15509 1.16183 1.16792 1.17170 1.17910 1.19553 1.20706 1.22380 1.24878 1.25978 1.27622 1.28361 1.29290 1.30193 1.31331 1.33407 1.34898 1.36770 1.37171 1.37634 1.38527 1.40218 1.41950 1.43076 1.44670 1.44994 1.47092 1.47381 1.49675 1.50879 1.51362 1.52553 1.53479 1.54264 1.55176 1.55467 1.55751 1.56317 1.56560 1.57344 1.57760 1.58193 1.59293 1.59451 1.61163 1.61916 1.62817 1.63121 1.64379 1.65651 1.66646 1.67123 1.67626 1.68483 1.68990 1.70516 1.71070 1.71422 1.71835 1.73239 1.73720 1.74531 1.74900 1.75563 1.76283 1.77289 1.78737 1.79950 1.81113 1.81842 1.83516 1.84428 1.86541 1.86733 1.87485 1.88069 1.88731 1.89195 1.89992 1.90196 1.91951 1.92352 1.93387 1.94769 1.96010 1.98125 1.99415 2.01201 2.01908 2.02968 2.03942 2.05812 2.07630 2.08964 2.10193 2.10995 2.11816 2.12593 2.13050 2.14768 2.17598 2.18521 2.19631 2.20615 2.21008 2.22216 2.23259 2.24105 2.26592 2.28062 2.30933 2.32023 2.33207 2.34394 2.37579 2.39640 2.40303 2.41296 2.42428 2.43374 2.44208 2.45814 2.46768 2.47917 2.49005 2.50042 2.51874 2.52812 2.53681 2.53915 2.54342 2.54835 2.54980 2.56920 2.58916 2.59743 2.61379 2.61767 2.62844 2.63825 2.64389 2.66518 2.67263 2.67892 2.70153 2.70479 2.71699 2.72477 2.73400 2.73575 2.74354 2.74716 2.76767 2.77424 2.78192 2.78780 2.80137 2.80961 2.81389 2.81823 2.82758 2.83099 2.84903 2.85843 2.86326 2.87121 2.88007 2.88490 2.89099 2.91028 2.91743 2.93058 2.93629 2.95178 2.95746 2.98914 2.99945 3.00102 3.01493 3.02572 3.04466 3.04873 3.06403 3.07556 3.11074 3.12287 3.20617 3.21158 3.24744 3.25821 3.30527 3.31891 3.34098 3.34508 3.36024 3.39946 3.41781 3.43889 3.46596 3.48461 3.52860 3.54696 3.56931 3.59727 3.63066 3.63775 3.67222 3.71242 3.75617 3.78667 3.79596 3.81908 3.82304 3.83380 3.85612 3.87186 3.88011 3.89415 3.89968 3.92025 3.94548 3.96930 3.98738 4.03369 4.03792 4.06404 4.10047 4.11889 4.12616 4.21779 4.22444 4.36023 4.46443 4.70644 4.78125 4.83842 4.88620 4.95461 4.97848 5.03758 5.07831 5.09464 5.17464 5.25818 5.32217 5.34435 5.43117 5.70081 5.81419 5.88189 23.62016 23.81626 23.85094 23.87467 23.88958 23.90933 23.92081 23.93759 23.95315 23.96704 23.98507 24.06264 24.09757 24.18612 35.52206 35.64007 35.69841 35.72807 49.91913 50.00237 50.03695 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 -0.478740 -0.163428 -0.426244 -0.167049 -0.233800 -0.278084 -0.611058 -0.057201 -0.323533 1.007871 -0.152664 0.386306 0.346608 0.094879 -0.539111 -0.672485 -0.619042 -0.464363 -0.234687 0.247560 -0.137542 0.152775 0.158670 0.185961 0.181734 0.147238 0.154247 0.410656 0.179565 0.167845 0.144099 0.146577 0.144528 0.170777 0.172081 0.183665 0.176257 0.176981 0.422153 -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 -0.478740 -0.163428 -0.426244 -0.167049 0.176856 0.144068 -0.611058 0.254244 0.044162 1.007871 0.148821 0.386306 0.346608 0.094879 -0.359546 -0.504640 -0.183838 -0.293586 -0.062606 0.247560 0.399360 -0.00000 -8.75579476e-02 1.04290892e+00 1.87058003e-01 3.81470104e+02 4.47142728e+01 3.40322538e+02 -3.25744691e+01 1.55750310e+01 1.99677762e+02 -5.0575 -4.5348 -0.0004 -0.0001 0.0006 6.1618 18.4732 30.5565 48.7121 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 18.4221 30.5122 48.7041 56.5309 65.4218 79.0653 84.4013 96.4531 125.7992 137.1100 161.5146 185.0344 214.2119 249.4880 252.8529 263.2998 270.8625 299.3863 309.1887 324.6598 348.5139 393.1835 412.6764 416.8494 433.8348 531.0283 551.6250 569.9602 586.5618 632.0224 649.8403 698.7386 727.9403 732.3772 743.8248 752.0122 757.8850 761.4976 773.7018 793.3435 798.7560 853.5935 865.6454 866.5522 893.3696 937.1545 952.5086 954.3353 983.1909 994.0855 995.2618 1035.2883 1044.0389 1062.6754 1097.2837 1118.5416 1132.4267 1146.4762 1168.0307 1171.0366 1176.1897 1200.5016 1206.7056 1222.0073 1259.9893 1270.1498 1281.3294 1293.5558 1309.7668 1326.9407 1344.4665 1351.1092 1386.1725 1395.5655 1398.6144 1403.9164 1409.5642 1465.2061 1470.3039 1474.4033 1477.1394 1479.3179 1479.8113 1481.7895 1491.9896 1495.6836 1506.9612 1565.1664 1593.0294 1629.4814 1637.7243 1658.6678 1690.1014 3008.7594 3013.4972 3016.9963 3036.0454 3050.5539 3055.2328 3071.2020 3075.5792 3079.1614 3116.0497 3128.7046 3160.1421 3180.9411 3193.8409 3205.6805 3256.9010 3383.4022 3561.5732 4.0118 4.3793 5.1344 5.6657 6.1241 2.7932 2.4658 3.6866 3.5755 3.5670 3.5715 1.4002 3.1996 2.8244 2.1324 1.9747 5.5080 3.9188 4.1489 3.9364 6.5125 5.3321 4.6759 4.3407 3.2136 2.7003 6.2429 1.9213 1.5436 6.5219 6.1809 1.6917 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4136044 4.428E-9 4.688E-6 0.3167523 0.3367915 -989.0768129 -989.0758687 -989.1476596 13.9357584,-7.4439724,-6.491786,-3.4391661,-3.9040092,0.5099407 C01 [X(C14H18N4O3)] -0.00185 1.0431423 0.2053455 -1.2131012 -0.3601567 0.0818993 -0.5577273 -1.995064 -0.0802967 0.0943154 -0.0932431 -0.6121078 -2.3813456 -0.9922367 0.12398 -0.7069185 -1.2492123 -0.0539737 0.1802953 -0.0119188 -0.4634103 -1.0581523 0.5465456 0.2053634 -0.1403815 -1.9817829 -0.2822088 0.0538665 -0.4155462 -0.6455023 -1.48169 0.3855899 0.291853 0.0876073 -2.1797059 -0.3971769 0.242285 -0.4693662 -0.3005588 -1.7752589 0.1063022 0.2042948 0.0603177 -1.05288 0.0191812 0.5660311 -0.0130538 -0.7238383 -1.899967 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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 CONF4 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 1688.5885983060 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 -0.0364840420 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245273 0.000000 6.333736 2.261740 0.000000 2.297305 4.604786 4.173346 0.000000 2.281189 4.327484 5.054363 2.353447 0.000000 4.482121 4.181495 2.703219 2.212238 4.190334 0.000000 4.209459 2.221932 2.336943 2.385168 2.719205 2.414959 0.000000 3.425309 5.693365 6.848508 4.416277 2.501076 6.234680 4.637083 0.000000 2.824399 5.247879 6.339913 3.724957 1.465637 5.639524 4.023755 1.530628 0.000000 2.819839 5.733233 4.811443 1.418204 3.680449 2.244174 3.543992 5.576695 4.954049 0.000000 4.498674 4.899085 6.288837 4.828244 3.089625 6.220854 4.351592 1.531079 2.563843 6.080779 0.000000 4.164143 5.507360 4.078922 2.258454 4.590786 1.388542 3.542858 6.576589 5.982501 1.400905 6.823872 0.000000 3.612944 3.455436 2.777066 1.396285 2.890021 1.351258 1.316627 4.977688 4.335577 2.282168 4.984702 2.255304 0.000000 1.229615 5.025188 5.183323 1.438993 1.336499 3.614974 2.998520 3.215918 2.440700 2.519550 3.964348 3.644870 2.546988 0.000000 2.901259 7.091215 6.191285 2.578368 4.484811 3.565029 4.881428 6.115464 5.536669 1.391991 6.860146 2.423512 3.657074 3.174531 0.000000 5.245456 6.694444 4.988427 3.591375 5.941016 2.518766 4.862028 7.868420 7.305206 2.445304 8.141367 1.387246 3.610593 4.912542 2.852208 0.000000 5.516577 5.974634 7.287967 5.960230 4.493169 7.244513 5.564003 2.545427 3.923023 7.078376 1.529751 7.789843 6.123973 5.158961 7.765321 9.027487 0.000000 4.281553 8.039242 6.811569 3.768194 5.841889 4.108849 5.892686 7.474727 6.930826 2.382393 8.161967 2.742543 4.593451 4.548369 1.397158 2.430406 8.997742 0.000000 5.268376 7.876483 6.314595 4.161951 6.453826 3.716514 5.891176 8.244848 7.698130 2.775135 8.725419 2.371643 4.582171 5.257904 2.444457 1.394268 9.562460 1.400015 0.000000 5.564093 1.353739 1.233688 3.618110 4.006994 2.849346 1.361675 5.731357 5.208342 4.575267 5.167354 4.201933 2.311048 4.358607 5.960771 5.351891 6.262830 6.807686 6.560885 0.000000 7.673427 1.444714 2.655961 5.931913 5.769411 5.143742 3.559102 7.021435 6.641570 6.951680 6.081228 6.525098 4.679058 6.452235 8.334753 7.576794 7.006152 9.175087 8.852412 2.377727 0.000000 4.145440 6.606606 7.892116 5.419733 3.415090 7.305213 5.677728 1.096224 2.136603 6.536878 2.160156 7.602483 6.040719 4.130167 6.955783 8.877389 2.779935 8.319368 9.177303 6.747806 7.894268 0.000000 2.932337 6.142217 6.980214 4.141740 2.741307 6.017760 4.801899 1.096004 2.153157 5.110474 2.164554 6.173712 4.880727 2.983802 5.497932 7.380909 2.776885 6.810244 7.638408 5.967670 7.494373 1.760069 0.000000 2.574267 6.193585 7.125113 4.028000 2.083244 6.114764 4.793303 2.168238 1.090295 5.068177 3.500117 6.245853 4.888843 2.623201 5.398936 7.492417 4.708409 6.786916 7.705947 6.047391 7.602112 2.426272 2.509882 0.000000 3.806850 5.039201 6.434075 4.409777 2.063884 6.125541 4.221599 2.166430 1.091790 5.717326 2.785168 6.632356 4.786294 3.275298 6.404182 7.986330 4.213251 7.786890 8.479356 5.242116 6.351933 2.511012 3.062403 1.761721 0.000000 5.180010 4.721129 6.429598 5.401064 3.431999 6.701875 4.575861 2.154539 2.784576 6.742566 1.096771 7.432127 5.417308 4.543214 7.596564 8.789411 2.162531 8.921176 9.448476 5.246730 5.809613 2.500276 3.063822 3.754168 2.558336 0.000000 4.281251 4.025758 5.256807 4.118854 2.762075 5.265163 3.417875 2.160617 2.799985 5.375183 1.095430 5.963492 4.079095 3.538333 6.296818 7.276689 2.156485 7.541223 7.967212 4.180923 5.232684 3.064593 2.519410 3.815290 3.098555 1.755698 0.000000 3.150410 3.307864 4.187811 2.459196 1.020841 3.802156 1.881244 2.997265 2.161542 3.876188 3.083982 4.499125 2.451783 2.011878 4.919140 5.885107 4.519346 6.196801 6.603093 3.071107 4.748951 3.962144 3.359097 2.982168 2.386777 3.275403 2.504658 0.000000 2.342005 7.531916 6.910270 2.928539 4.324891 4.404789 5.313601 5.700264 5.139622 2.161197 6.646876 3.409527 4.219962 3.011176 1.077533 3.929699 7.529071 2.160237 3.421519 6.517846 8.855556 6.422741 5.040153 4.824663 6.063851 7.397389 6.244826 4.959295 0.000000 6.240159 6.836515 4.883477 4.407923 6.719239 2.844346 5.257848 8.676587 8.127357 3.424427 8.809557 2.153932 4.127606 5.797441 3.934771 1.082694 9.673233 3.422596 2.172654 5.484419 7.536232 9.716460 8.233464 8.394649 8.743601 9.416118 7.876719 6.531673 5.012287 0.000000 6.025675 6.861601 8.288022 6.765100 5.093577 8.203587 6.476950 2.808087 4.236689 7.883763 2.177930 8.695615 7.037619 5.806353 8.471794 9.940269 1.095022 9.737499 10.400531 7.218688 7.886330 2.595367 3.130912 4.876101 4.439671 2.525466 3.074199 5.238560 8.121549 10.634300 0.000000 6.368393 5.797483 7.195362 6.499186 5.152215 7.504215 5.751707 3.499671 4.737788 7.635361 2.181571 8.186577 6.443576 5.871337 8.439329 9.411859 1.094007 9.625499 10.062536 6.225892 6.646961 3.783659 3.784241 5.621293 4.893551 2.507336 2.499344 4.978724 8.311191 9.958805 1.768804 0.000000 5.261418 6.396491 7.405195 5.780062 4.659287 7.065336 5.707543 2.809156 4.241106 6.737544 2.176726 7.465163 6.055556 5.047206 7.314792 8.617070 1.095043 8.476692 9.061166 6.476220 7.466069 3.143457 2.593394 4.917429 4.768035 3.078179 2.518073 4.785698 7.074267 9.284388 1.767761 1.768427 0.000000 4.792906 9.076911 7.893753 4.690084 6.598804 5.190758 6.905670 8.072787 7.561219 3.364461 8.879590 3.826044 5.622607 5.277443 2.140118 3.405033 9.658837 1.083557 2.150997 7.865521 10.237941 8.835244 7.344761 7.290575 8.457000 9.670920 8.340702 7.058562 2.473586 4.312710 10.332317 10.348652 9.084923 0.000000 6.291882 8.819866 7.126041 5.243471 7.536521 4.638535 6.901864 9.300628 8.772270 3.858431 9.777662 3.359547 5.604984 6.333469 3.417281 2.145347 10.571174 2.153382 1.083455 7.484742 9.722081 10.223345 8.662190 8.753970 9.558604 10.515736 9.010702 7.679585 4.305668 2.502113 11.413868 11.056039 10.029376 2.469929 0.000000 8.159394 2.024636 3.712489 6.624860 6.098200 6.086716 4.245357 7.081319 6.762901 7.752230 6.041063 7.449984 5.471107 6.952730 9.114658 8.561701 6.915249 10.039159 9.803034 3.249094 1.087913 7.849942 7.678843 7.755520 6.330155 5.595761 5.330902 5.091611 9.549241 8.574250 7.704135 6.478089 7.510582 11.085694 10.704589 0.000000 8.075885 2.092892 2.657825 6.211379 6.237509 5.214765 3.923355 7.758031 7.202913 7.128190 6.949357 6.586603 4.915392 6.847901 8.508214 7.545588 7.970897 9.264030 8.851068 2.683263 1.091004 8.641176 8.225502 8.089462 6.887809 6.667119 6.099659 5.233781 9.089323 7.418608 8.841872 7.674083 8.415989 10.332795 9.671445 1.787663 0.000000 8.030880 2.092856 2.658593 6.210925 6.276388 5.208970 3.925265 7.395609 7.187181 7.125721 6.357045 6.581627 4.914096 6.837172 8.509603 7.541197 7.099888 9.265304 8.849516 2.683827 1.090975 8.305751 7.760036 8.174372 7.014918 6.209156 5.437480 5.275438 9.093041 7.412609 8.043748 6.642637 7.458553 10.335893 9.669957 1.787494 1.787623 0.000000 5.463557 3.986565 2.072377 3.176522 4.950760 1.013665 2.722578 6.953680 6.391367 3.232465 6.760722 2.164561 2.067872 4.534315 4.507829 2.920094 7.745685 4.891806 4.265968 2.642485 4.696931 8.035923 6.802732 6.950994 6.776825 7.167074 5.743984 4.405803 5.391791 2.863412 8.746525 7.876414 7.611501 5.972378 5.054203 5.719051 4.666106 4.658324 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385934 0.2298205 0.1493806 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= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413604411719 -989.413604412 1 9.853053788442e+02 -5.684953251197e+03 2.021669898987e+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. PT268.900S Thu Mar 17 06:04:35 2022 -19.17166 -19.11731 -19.11097 -14.39974 -14.38096 -14.34131 -14.31634 -10.33223 -10.32704 -10.31988 -10.23448 -10.23237 -10.21684 -10.20133 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11786 -1.08764 -1.05331 -1.02448 -0.95153 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69572 -0.65592 -0.64396 -0.62964 -0.60290 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50961 -0.49295 -0.48905 -0.48122 -0.46815 -0.45987 -0.45703 -0.44961 -0.44595 -0.43771 -0.43401 -0.42166 -0.41859 -0.41243 -0.38504 -0.38030 -0.37311 -0.37094 -0.36730 -0.36234 -0.34778 -0.33891 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30182 -0.28527 -0.27383 -0.25424 -0.23316 -0.04859 -0.02388 -0.00489 0.00104 0.01387 0.01668 0.02257 0.02689 0.02975 0.03158 0.03558 0.04151 0.04621 0.04997 0.05103 0.05470 0.05882 0.06376 0.06852 0.07203 0.07490 0.07656 0.07787 0.08194 0.08583 0.08721 0.09466 0.10051 0.10405 0.10742 0.11404 0.11543 0.11971 0.12138 0.12971 0.13172 0.13523 0.13665 0.14196 0.14278 0.14666 0.14907 0.15468 0.15732 0.16020 0.16403 0.16581 0.16855 0.17335 0.17519 0.17673 0.18007 0.18228 0.18408 0.19230 0.19330 0.19655 0.19789 0.20094 0.20272 0.20541 0.20881 0.20990 0.21372 0.21605 0.21700 0.22355 0.22738 0.22805 0.23233 0.23638 0.23762 0.24057 0.24635 0.24827 0.25189 0.25338 0.25885 0.26030 0.26346 0.26623 0.26857 0.26873 0.27417 0.27961 0.28545 0.28695 0.28942 0.29115 0.29438 0.29866 0.30224 0.30532 0.30955 0.31327 0.31742 0.31959 0.32214 0.32510 0.32924 0.33215 0.33999 0.34325 0.35256 0.35535 0.35699 0.35983 0.36287 0.37440 0.38218 0.39759 0.40088 0.40460 0.41438 0.41564 0.42791 0.43020 0.43684 0.44379 0.44854 0.45304 0.45823 0.46335 0.46815 0.48204 0.48694 0.49983 0.50854 0.51243 0.52177 0.52413 0.53101 0.53628 0.53998 0.54132 0.54890 0.56175 0.56417 0.57105 0.57417 0.57741 0.58292 0.59289 0.59858 0.60418 0.60891 0.61364 0.62036 0.63299 0.63586 0.64261 0.64614 0.65627 0.65792 0.66311 0.67039 0.67513 0.68393 0.69266 0.69658 0.70304 0.70936 0.71207 0.71470 0.71641 0.72231 0.72814 0.73202 0.73870 0.74527 0.75165 0.75647 0.75908 0.76814 0.76941 0.77502 0.78375 0.79882 0.80548 0.82179 0.82761 0.83786 0.84353 0.85826 0.86435 0.86937 0.88762 0.89251 0.90194 0.90292 0.91988 0.92050 0.93018 0.93318 0.94892 0.95687 0.97307 0.97846 0.98874 0.99058 1.00111 1.00438 1.01010 1.01765 1.01968 1.02993 1.03881 1.05271 1.05727 1.07264 1.07514 1.08483 1.08990 1.09081 1.10271 1.11769 1.12332 1.12706 1.14327 1.14983 1.15509 1.16183 1.16792 1.17170 1.17910 1.19553 1.20706 1.22380 1.24878 1.25978 1.27622 1.28361 1.29290 1.30193 1.31331 1.33407 1.34898 1.36770 1.37171 1.37634 1.38527 1.40218 1.41950 1.43076 1.44670 1.44994 1.47092 1.47381 1.49675 1.50879 1.51362 1.52553 1.53479 1.54264 1.55176 1.55467 1.55751 1.56317 1.56560 1.57344 1.57760 1.58193 1.59293 1.59451 1.61163 1.61916 1.62817 1.63121 1.64379 1.65651 1.66646 1.67123 1.67626 1.68483 1.68990 1.70516 1.71070 1.71422 1.71835 1.73239 1.73720 1.74531 1.74900 1.75563 1.76283 1.77289 1.78737 1.79950 1.81113 1.81842 1.83516 1.84428 1.86541 1.86733 1.87485 1.88069 1.88731 1.89195 1.89992 1.90196 1.91951 1.92352 1.93387 1.94769 1.96010 1.98125 1.99415 2.01201 2.01908 2.02968 2.03942 2.05812 2.07630 2.08964 2.10193 2.10995 2.11816 2.12593 2.13050 2.14768 2.17598 2.18521 2.19631 2.20615 2.21008 2.22216 2.23259 2.24105 2.26592 2.28062 2.30933 2.32023 2.33207 2.34394 2.37579 2.39640 2.40303 2.41296 2.42428 2.43374 2.44208 2.45814 2.46768 2.47917 2.49005 2.50042 2.51874 2.52812 2.53681 2.53915 2.54342 2.54835 2.54980 2.56920 2.58916 2.59743 2.61379 2.61767 2.62844 2.63825 2.64389 2.66517 2.67263 2.67892 2.70153 2.70479 2.71699 2.72477 2.73400 2.73575 2.74354 2.74716 2.76767 2.77424 2.78192 2.78780 2.80137 2.80961 2.81389 2.81823 2.82758 2.83099 2.84903 2.85843 2.86326 2.87121 2.88007 2.88490 2.89099 2.91028 2.91743 2.93058 2.93629 2.95178 2.95746 2.98914 2.99945 3.00102 3.01493 3.02572 3.04466 3.04873 3.06403 3.07556 3.11074 3.12287 3.20617 3.21158 3.24744 3.25821 3.30527 3.31891 3.34099 3.34508 3.36024 3.39946 3.41781 3.43889 3.46596 3.48461 3.52860 3.54696 3.56931 3.59727 3.63066 3.63775 3.67222 3.71242 3.75617 3.78667 3.79596 3.81908 3.82304 3.83380 3.85612 3.87186 3.88011 3.89415 3.89968 3.92025 3.94548 3.96930 3.98738 4.03369 4.03792 4.06404 4.10047 4.11889 4.12616 4.21779 4.22444 4.36023 4.46443 4.70644 4.78125 4.83842 4.88620 4.95461 4.97848 5.03758 5.07831 5.09464 5.17464 5.25818 5.32217 5.34435 5.43117 5.70081 5.81419 5.88189 23.62016 23.81626 23.85094 23.87467 23.88958 23.90933 23.92081 23.93759 23.95315 23.96704 23.98507 24.06264 24.09757 24.18612 35.52206 35.64007 35.69841 35.72807 49.91913 50.00237 50.03696 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 -0.478739 -0.163428 -0.426245 -0.167048 -0.233800 -0.278085 -0.611057 -0.057201 -0.323534 1.007871 -0.152664 0.386306 0.346608 0.094878 -0.539111 -0.672485 -0.619042 -0.464363 -0.234687 0.247560 -0.137542 0.152775 0.158670 0.185961 0.181735 0.147238 0.154247 0.410656 0.179565 0.167845 0.144099 0.146577 0.144528 0.170777 0.172081 0.183665 0.176257 0.176981 0.422153 -0.00000 -0.2225 2.6508 0.4755 2.7023 -99.1772 -128.7280 -126.5065 -2.1320 -6.1527 0.3289 18.9601 -10.5908 -8.3693 -2.1320 -6.1527 0.3289 -40.8160 72.2302 -10.5330 43.1167 21.6461 7.8627 16.8963 12.0776 -5.2185 1.9238 -5189.3221 -3535.6429 -598.3588 75.2339 -175.7069 228.3812 -34.6632 -10.4565 19.0089 -1286.6459 -1104.0118 -690.2853 55.6695 -41.1138 -4.0507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 17-Mar-2022 0 Wavefunction benomyl CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4136044 RMSD=6.139e-09 Dipole=-0.0018489,1.0431386,0.2053452 Quadrupole=13.9357591,-7.443973,-6.4917861,-3.4391528,-3.9040074,0.5099386 PG=C01 [X(C14H18N4O3)] 0 -0.4687899656 -2.6140326138 -0.7387396969 0 2.5547946152 2.8296276663 -0.261311125 0 0.4823619528 3.5669280925 0.2648798622 0 -0.7619677355 -0.3618911992 -0.3930282727 0 1.3102209974 -1.2307397654 -1.092918753 0 -1.4346832329 1.6624100797 0.1931919203 0 0.905415551 1.3416169133 -0.3098539076 0 2.8650774464 -2.848722509 0.0115866747 0 2.2829817603 -2.3079201329 -1.2966640791 0 -2.1584199414 -0.432959875 -0.156017178 0 3.6857157593 -1.8190813015 0.7929930705 0 -2.5649794059 0.8561103133 0.2121451703 0 -0.3443980081 0.9517462105 -0.1703076746 0 0.0470699264 -1.4978942065 -0.7475092274 0 -3.0867681696 -1.466617366 -0.2418168043 0 -3.8833777074 1.1662033214 0.5123444259 0 4.2624962138 -2.3909704125 2.0892975956 0 -4.4165316574 -1.1612821298 0.0590992277 0 -4.8117508199 0.1290979541 0.4316068424 0 1.2274435423 2.6430594881 -0.0717283385 0 3.0499177816 4.1700243122 -0.0482646827 0 3.4975439947 -3.7093178408 -0.2355354168 0 2.0476102017 -3.2253411033 0.6369910705 0 1.796750432 -3.1065378317 -1.8574949941 0 3.0774749657 -1.8986429444 -1.9237832793 0 4.4993782144 -1.4521728191 0.155625567 0 3.0594574369 -0.9511298102 1.0262911434 0 1.637950864 -0.2789364528 -0.9232698517 0 -2.7964960196 -2.4639650674 -0.528375618 0 -4.1677706865 2.1722903617 0.7936557361 0 4.9187032531 -3.2436042625 1.8856304921 0 4.8463985905 -1.6414319321 2.6316083167 0 3.4642717702 -2.7378429152 2.7538540781 0 -5.1574903858 -1.9497383783 0.0006857673 0 -5.8525002342 0.3273092498 0.658384113 0 4.1181503683 4.1160446772 -0.2470636674 0 2.5721231282 4.8674625555 -0.7378886258 0 2.8729779514 4.4829694894 0.9817765881 0 -1.3713478178 2.6512974341 0.4067485825 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 CONF4 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 1688.5885983060 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 -0.0364840420 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245273 0.000000 6.333736 2.261740 0.000000 2.297305 4.604786 4.173346 0.000000 2.281189 4.327484 5.054363 2.353447 0.000000 4.482121 4.181495 2.703219 2.212238 4.190334 0.000000 4.209459 2.221932 2.336943 2.385168 2.719205 2.414959 0.000000 3.425309 5.693365 6.848508 4.416277 2.501076 6.234680 4.637083 0.000000 2.824399 5.247879 6.339913 3.724957 1.465637 5.639524 4.023755 1.530628 0.000000 2.819839 5.733233 4.811443 1.418204 3.680449 2.244174 3.543992 5.576695 4.954049 0.000000 4.498674 4.899085 6.288837 4.828244 3.089625 6.220854 4.351592 1.531079 2.563843 6.080779 0.000000 4.164143 5.507360 4.078922 2.258454 4.590786 1.388542 3.542858 6.576589 5.982501 1.400905 6.823872 0.000000 3.612944 3.455436 2.777066 1.396285 2.890021 1.351258 1.316627 4.977688 4.335577 2.282168 4.984702 2.255304 0.000000 1.229615 5.025188 5.183323 1.438993 1.336499 3.614974 2.998520 3.215918 2.440700 2.519550 3.964348 3.644870 2.546988 0.000000 2.901259 7.091215 6.191285 2.578368 4.484811 3.565029 4.881428 6.115464 5.536669 1.391991 6.860146 2.423512 3.657074 3.174531 0.000000 5.245456 6.694444 4.988427 3.591375 5.941016 2.518766 4.862028 7.868420 7.305206 2.445304 8.141367 1.387246 3.610593 4.912542 2.852208 0.000000 5.516577 5.974634 7.287967 5.960230 4.493169 7.244513 5.564003 2.545427 3.923023 7.078376 1.529751 7.789843 6.123973 5.158961 7.765321 9.027487 0.000000 4.281553 8.039242 6.811569 3.768194 5.841889 4.108849 5.892686 7.474727 6.930826 2.382393 8.161967 2.742543 4.593451 4.548369 1.397158 2.430406 8.997742 0.000000 5.268376 7.876483 6.314595 4.161951 6.453826 3.716514 5.891176 8.244848 7.698130 2.775135 8.725419 2.371643 4.582171 5.257904 2.444457 1.394268 9.562460 1.400015 0.000000 5.564093 1.353739 1.233688 3.618110 4.006994 2.849346 1.361675 5.731357 5.208342 4.575267 5.167354 4.201933 2.311048 4.358607 5.960771 5.351891 6.262830 6.807686 6.560885 0.000000 7.673427 1.444714 2.655961 5.931913 5.769411 5.143742 3.559102 7.021435 6.641570 6.951680 6.081228 6.525098 4.679058 6.452235 8.334753 7.576794 7.006152 9.175087 8.852412 2.377727 0.000000 4.145440 6.606606 7.892116 5.419733 3.415090 7.305213 5.677728 1.096224 2.136603 6.536878 2.160156 7.602483 6.040719 4.130167 6.955783 8.877389 2.779935 8.319368 9.177303 6.747806 7.894268 0.000000 2.932337 6.142217 6.980214 4.141740 2.741307 6.017760 4.801899 1.096004 2.153157 5.110474 2.164554 6.173712 4.880727 2.983802 5.497932 7.380909 2.776885 6.810244 7.638408 5.967670 7.494373 1.760069 0.000000 2.574267 6.193585 7.125113 4.028000 2.083244 6.114764 4.793303 2.168238 1.090295 5.068177 3.500117 6.245853 4.888843 2.623201 5.398936 7.492417 4.708409 6.786916 7.705947 6.047391 7.602112 2.426272 2.509882 0.000000 3.806850 5.039201 6.434075 4.409777 2.063884 6.125541 4.221599 2.166430 1.091790 5.717326 2.785168 6.632356 4.786294 3.275298 6.404182 7.986330 4.213251 7.786890 8.479356 5.242116 6.351933 2.511012 3.062403 1.761721 0.000000 5.180010 4.721129 6.429598 5.401064 3.431999 6.701875 4.575861 2.154539 2.784576 6.742566 1.096771 7.432127 5.417308 4.543214 7.596564 8.789411 2.162531 8.921176 9.448476 5.246730 5.809613 2.500276 3.063822 3.754168 2.558336 0.000000 4.281251 4.025758 5.256807 4.118854 2.762075 5.265163 3.417875 2.160617 2.799985 5.375183 1.095430 5.963492 4.079095 3.538333 6.296818 7.276689 2.156485 7.541223 7.967212 4.180923 5.232684 3.064593 2.519410 3.815290 3.098555 1.755698 0.000000 3.150410 3.307864 4.187811 2.459196 1.020841 3.802156 1.881244 2.997265 2.161542 3.876188 3.083982 4.499125 2.451783 2.011878 4.919140 5.885107 4.519346 6.196801 6.603093 3.071107 4.748951 3.962144 3.359097 2.982168 2.386777 3.275403 2.504658 0.000000 2.342005 7.531916 6.910270 2.928539 4.324891 4.404789 5.313601 5.700264 5.139622 2.161197 6.646876 3.409527 4.219962 3.011176 1.077533 3.929699 7.529071 2.160237 3.421519 6.517846 8.855556 6.422741 5.040153 4.824663 6.063851 7.397389 6.244826 4.959295 0.000000 6.240159 6.836515 4.883477 4.407923 6.719239 2.844346 5.257848 8.676587 8.127357 3.424427 8.809557 2.153932 4.127606 5.797441 3.934771 1.082694 9.673233 3.422596 2.172654 5.484419 7.536232 9.716460 8.233464 8.394649 8.743601 9.416118 7.876719 6.531673 5.012287 0.000000 6.025675 6.861601 8.288022 6.765100 5.093577 8.203587 6.476950 2.808087 4.236689 7.883763 2.177930 8.695615 7.037619 5.806353 8.471794 9.940269 1.095022 9.737499 10.400531 7.218688 7.886330 2.595367 3.130912 4.876101 4.439671 2.525466 3.074199 5.238560 8.121549 10.634300 0.000000 6.368393 5.797483 7.195362 6.499186 5.152215 7.504215 5.751707 3.499671 4.737788 7.635361 2.181571 8.186577 6.443576 5.871337 8.439329 9.411859 1.094007 9.625499 10.062536 6.225892 6.646961 3.783659 3.784241 5.621293 4.893551 2.507336 2.499344 4.978724 8.311191 9.958805 1.768804 0.000000 5.261418 6.396491 7.405195 5.780062 4.659287 7.065336 5.707543 2.809156 4.241106 6.737544 2.176726 7.465163 6.055556 5.047206 7.314792 8.617070 1.095043 8.476692 9.061166 6.476220 7.466069 3.143457 2.593394 4.917429 4.768035 3.078179 2.518073 4.785698 7.074267 9.284388 1.767761 1.768427 0.000000 4.792906 9.076911 7.893753 4.690084 6.598804 5.190758 6.905670 8.072787 7.561219 3.364461 8.879590 3.826044 5.622607 5.277443 2.140118 3.405033 9.658837 1.083557 2.150997 7.865521 10.237941 8.835244 7.344761 7.290575 8.457000 9.670920 8.340702 7.058562 2.473586 4.312710 10.332317 10.348652 9.084923 0.000000 6.291882 8.819866 7.126041 5.243471 7.536521 4.638535 6.901864 9.300628 8.772270 3.858431 9.777662 3.359547 5.604984 6.333469 3.417281 2.145347 10.571174 2.153382 1.083455 7.484742 9.722081 10.223345 8.662190 8.753970 9.558604 10.515736 9.010702 7.679585 4.305668 2.502113 11.413868 11.056039 10.029376 2.469929 0.000000 8.159394 2.024636 3.712489 6.624860 6.098200 6.086716 4.245357 7.081319 6.762901 7.752230 6.041063 7.449984 5.471107 6.952730 9.114658 8.561701 6.915249 10.039159 9.803034 3.249094 1.087913 7.849942 7.678843 7.755520 6.330155 5.595761 5.330902 5.091611 9.549241 8.574250 7.704135 6.478089 7.510582 11.085694 10.704589 0.000000 8.075885 2.092892 2.657825 6.211379 6.237509 5.214765 3.923355 7.758031 7.202913 7.128190 6.949357 6.586603 4.915392 6.847901 8.508214 7.545588 7.970897 9.264030 8.851068 2.683263 1.091004 8.641176 8.225502 8.089462 6.887809 6.667119 6.099659 5.233781 9.089323 7.418608 8.841872 7.674083 8.415989 10.332795 9.671445 1.787663 0.000000 8.030880 2.092856 2.658593 6.210925 6.276388 5.208970 3.925265 7.395609 7.187181 7.125721 6.357045 6.581627 4.914096 6.837172 8.509603 7.541197 7.099888 9.265304 8.849516 2.683827 1.090975 8.305751 7.760036 8.174372 7.014918 6.209156 5.437480 5.275438 9.093041 7.412609 8.043748 6.642637 7.458553 10.335893 9.669957 1.787494 1.787623 0.000000 5.463557 3.986565 2.072377 3.176522 4.950760 1.013665 2.722578 6.953680 6.391367 3.232465 6.760722 2.164561 2.067872 4.534315 4.507829 2.920094 7.745685 4.891806 4.265968 2.642485 4.696931 8.035923 6.802732 6.950994 6.776825 7.167074 5.743984 4.405803 5.391791 2.863412 8.746525 7.876414 7.611501 5.972378 5.054203 5.719051 4.666106 4.658324 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385934 0.2298205 0.1493806 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= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413604411720 -989.413604412 1 9.853053788442e+02 -5.684953251197e+03 2.021669898987e+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 4.4395 279.27 0.4976 0.000 77 78 0.69172 -989.250454644 2 Singlet-A 4.8481 255.74 0.0137 0.000 76 78 0.49921 77 79 0.47197 3 Singlet-A 5.1064 242.80 0.2006 0.000 74 78 -0.19312 75 78 0.16685 76 78 0.43140 76 80 0.17032 77 79 -0.41733 77 80 -0.18208 4 Singlet-A 5.1932 238.75 0.0287 0.000 74 78 0.62500 74 80 0.11600 75 78 -0.16256 76 78 0.15950 77 79 -0.14086 5 Singlet-A 5.5127 224.91 0.0123 0.000 74 78 0.20446 75 78 0.64284 76 79 -0.11495 6 Singlet-A 5.5576 223.09 0.2981 0.000 76 79 0.44222 77 79 -0.18048 77 80 0.49285 7 Singlet-A 5.6404 219.81 0.0023 0.000 77 81 0.68376 8 Singlet-A 5.8860 210.64 0.0057 0.000 72 78 0.12178 73 78 0.57027 73 79 0.22858 75 79 -0.17294 76 79 -0.16370 77 80 0.13033 9 Singlet-A 5.9936 206.86 0.3581 0.000 72 78 -0.17481 73 78 0.24763 75 78 0.12563 76 78 -0.11012 76 79 0.43097 77 80 -0.39016 10 Singlet-A 6.0808 203.90 0.0094 0.000 77 82 0.66558 77 83 -0.12503 77 84 -0.11160 PT13446S Thu Mar 17 06:32:40 2022 -19.17166 -19.11731 -19.11097 -14.39974 -14.38096 -14.34131 -14.31634 -10.33223 -10.32704 -10.31988 -10.23448 -10.23237 -10.21684 -10.20133 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11786 -1.08764 -1.05331 -1.02448 -0.95153 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69572 -0.65592 -0.64396 -0.62964 -0.60290 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50961 -0.49295 -0.48905 -0.48122 -0.46815 -0.45987 -0.45703 -0.44961 -0.44595 -0.43771 -0.43401 -0.42166 -0.41859 -0.41243 -0.38504 -0.38030 -0.37311 -0.37094 -0.36730 -0.36234 -0.34778 -0.33891 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30182 -0.28527 -0.27383 -0.25424 -0.23316 -0.04859 -0.02388 -0.00489 0.00104 0.01387 0.01668 0.02257 0.02689 0.02975 0.03158 0.03558 0.04151 0.04621 0.04997 0.05103 0.05470 0.05882 0.06376 0.06852 0.07203 0.07490 0.07656 0.07787 0.08194 0.08583 0.08721 0.09466 0.10051 0.10405 0.10742 0.11404 0.11543 0.11971 0.12138 0.12971 0.13172 0.13523 0.13665 0.14196 0.14278 0.14666 0.14907 0.15468 0.15732 0.16020 0.16403 0.16581 0.16855 0.17335 0.17519 0.17673 0.18007 0.18228 0.18408 0.19230 0.19330 0.19655 0.19789 0.20094 0.20272 0.20541 0.20881 0.20990 0.21372 0.21605 0.21700 0.22355 0.22738 0.22805 0.23233 0.23638 0.23762 0.24057 0.24635 0.24827 0.25189 0.25338 0.25885 0.26030 0.26346 0.26623 0.26857 0.26873 0.27417 0.27961 0.28545 0.28695 0.28942 0.29115 0.29438 0.29866 0.30224 0.30532 0.30955 0.31327 0.31742 0.31959 0.32214 0.32510 0.32924 0.33215 0.33999 0.34325 0.35256 0.35535 0.35699 0.35983 0.36287 0.37440 0.38218 0.39759 0.40088 0.40460 0.41438 0.41564 0.42791 0.43020 0.43684 0.44379 0.44854 0.45304 0.45823 0.46335 0.46815 0.48204 0.48694 0.49983 0.50854 0.51243 0.52177 0.52413 0.53101 0.53628 0.53998 0.54132 0.54890 0.56175 0.56417 0.57105 0.57417 0.57741 0.58292 0.59289 0.59858 0.60418 0.60891 0.61364 0.62036 0.63299 0.63586 0.64261 0.64614 0.65627 0.65792 0.66311 0.67039 0.67513 0.68393 0.69266 0.69658 0.70304 0.70936 0.71207 0.71470 0.71641 0.72231 0.72814 0.73202 0.73870 0.74527 0.75165 0.75647 0.75908 0.76814 0.76941 0.77502 0.78375 0.79882 0.80548 0.82179 0.82761 0.83786 0.84353 0.85826 0.86435 0.86937 0.88762 0.89251 0.90194 0.90292 0.91988 0.92050 0.93018 0.93318 0.94892 0.95687 0.97307 0.97846 0.98874 0.99058 1.00111 1.00438 1.01010 1.01765 1.01968 1.02993 1.03881 1.05271 1.05727 1.07264 1.07514 1.08483 1.08990 1.09081 1.10271 1.11769 1.12332 1.12706 1.14327 1.14983 1.15509 1.16183 1.16792 1.17170 1.17910 1.19553 1.20706 1.22380 1.24878 1.25978 1.27622 1.28361 1.29290 1.30193 1.31331 1.33407 1.34898 1.36770 1.37171 1.37634 1.38527 1.40218 1.41950 1.43076 1.44670 1.44994 1.47092 1.47381 1.49675 1.50879 1.51362 1.52553 1.53479 1.54264 1.55176 1.55467 1.55751 1.56317 1.56560 1.57344 1.57760 1.58193 1.59293 1.59451 1.61163 1.61916 1.62817 1.63121 1.64379 1.65651 1.66646 1.67123 1.67626 1.68483 1.68990 1.70516 1.71070 1.71422 1.71835 1.73239 1.73720 1.74531 1.74900 1.75563 1.76283 1.77289 1.78737 1.79950 1.81113 1.81842 1.83516 1.84428 1.86541 1.86733 1.87485 1.88069 1.88731 1.89195 1.89992 1.90196 1.91951 1.92352 1.93387 1.94769 1.96010 1.98125 1.99415 2.01201 2.01908 2.02968 2.03942 2.05812 2.07630 2.08964 2.10193 2.10995 2.11816 2.12593 2.13050 2.14768 2.17598 2.18521 2.19631 2.20615 2.21008 2.22216 2.23259 2.24105 2.26592 2.28062 2.30933 2.32023 2.33207 2.34394 2.37579 2.39640 2.40303 2.41296 2.42428 2.43374 2.44208 2.45814 2.46768 2.47917 2.49005 2.50042 2.51874 2.52812 2.53681 2.53915 2.54342 2.54835 2.54980 2.56920 2.58916 2.59743 2.61379 2.61767 2.62844 2.63825 2.64389 2.66517 2.67263 2.67892 2.70153 2.70479 2.71699 2.72477 2.73400 2.73575 2.74354 2.74716 2.76767 2.77424 2.78192 2.78780 2.80137 2.80961 2.81389 2.81823 2.82758 2.83099 2.84903 2.85843 2.86326 2.87121 2.88007 2.88490 2.89099 2.91028 2.91743 2.93058 2.93629 2.95178 2.95746 2.98914 2.99945 3.00102 3.01493 3.02572 3.04466 3.04873 3.06403 3.07556 3.11074 3.12287 3.20617 3.21158 3.24744 3.25821 3.30527 3.31891 3.34099 3.34508 3.36024 3.39946 3.41781 3.43889 3.46596 3.48461 3.52860 3.54696 3.56931 3.59727 3.63066 3.63775 3.67222 3.71242 3.75617 3.78667 3.79596 3.81908 3.82304 3.83380 3.85612 3.87186 3.88011 3.89415 3.89968 3.92025 3.94548 3.96930 3.98738 4.03369 4.03792 4.06404 4.10047 4.11889 4.12616 4.21779 4.22444 4.36023 4.46443 4.70644 4.78125 4.83842 4.88620 4.95461 4.97848 5.03758 5.07831 5.09464 5.17464 5.25818 5.32217 5.34435 5.43117 5.70081 5.81419 5.88189 23.62016 23.81626 23.85094 23.87467 23.88958 23.90933 23.92081 23.93759 23.95315 23.96704 23.98507 24.06264 24.09757 24.18612 35.52206 35.64007 35.69841 35.72807 49.91913 50.00237 50.03696 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 -0.478739 -0.163428 -0.426245 -0.167048 -0.233800 -0.278085 -0.611057 -0.057201 -0.323534 1.007871 -0.152664 0.386306 0.346608 0.094878 -0.539111 -0.672485 -0.619042 -0.464363 -0.234687 0.247560 -0.137542 0.152775 0.158670 0.185961 0.181735 0.147238 0.154247 0.410656 0.179565 0.167845 0.144099 0.146577 0.144528 0.170777 0.172081 0.183665 0.176257 0.176981 0.422153 -0.00000 -0.2225 2.6508 0.4755 2.7023 -99.1772 -128.7280 -126.5065 -2.1320 -6.1527 0.3289 18.9601 -10.5908 -8.3693 -2.1320 -6.1527 0.3289 -40.8160 72.2302 -10.5330 43.1167 21.6461 7.8627 16.8963 12.0776 -5.2185 1.9238 -5189.3221 -3535.6429 -598.3588 75.2339 -175.7069 228.3812 -34.6632 -10.4565 19.0089 -1286.6459 -1104.0118 -690.2853 55.6695 -41.1138 -4.0507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 17-Mar-2022 0 Electronic spectrum benomyl CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4136044 RMSD=6.373e-09 PG=C01 [X(C14H18N4O3)] 0 -0.4687899656 -2.6140326138 -0.7387396969 0 2.5547946152 2.8296276663 -0.261311125 0 0.4823619528 3.5669280925 0.2648798622 0 -0.7619677355 -0.3618911992 -0.3930282727 0 1.3102209974 -1.2307397654 -1.092918753 0 -1.4346832329 1.6624100797 0.1931919203 0 0.905415551 1.3416169133 -0.3098539076 0 2.8650774464 -2.848722509 0.0115866747 0 2.2829817603 -2.3079201329 -1.2966640791 0 -2.1584199414 -0.432959875 -0.156017178 0 3.6857157593 -1.8190813015 0.7929930705 0 -2.5649794059 0.8561103133 0.2121451703 0 -0.3443980081 0.9517462105 -0.1703076746 0 0.0470699264 -1.4978942065 -0.7475092274 0 -3.0867681696 -1.466617366 -0.2418168043 0 -3.8833777074 1.1662033214 0.5123444259 0 4.2624962138 -2.3909704125 2.0892975956 0 -4.4165316574 -1.1612821298 0.0590992277 0 -4.8117508199 0.1290979541 0.4316068424 0 1.2274435423 2.6430594881 -0.0717283385 0 3.0499177816 4.1700243122 -0.0482646827 0 3.4975439947 -3.7093178408 -0.2355354168 0 2.0476102017 -3.2253411033 0.6369910705 0 1.796750432 -3.1065378317 -1.8574949941 0 3.0774749657 -1.8986429444 -1.9237832793 0 4.4993782144 -1.4521728191 0.155625567 0 3.0594574369 -0.9511298102 1.0262911434 0 1.637950864 -0.2789364528 -0.9232698517 0 -2.7964960196 -2.4639650674 -0.528375618 0 -4.1677706865 2.1722903617 0.7936557361 0 4.9187032531 -3.2436042625 1.8856304921 0 4.8463985905 -1.6414319321 2.6316083167 0 3.4642717702 -2.7378429152 2.7538540781 0 -5.1574903858 -1.9497383783 0.0006857673 0 -5.8525002342 0.3273092498 0.658384113 0 4.1181503683 4.1160446772 -0.2470636674 0 2.5721231282 4.8674625555 -0.7378886258 0 2.8729779514 4.4829694894 0.9817765881 0 -1.3713478178 2.6512974341 0.4067485825 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 CONF4 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 1688.5885983060 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 -0.0364840420 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245273 0.000000 6.333736 2.261740 0.000000 2.297305 4.604786 4.173346 0.000000 2.281189 4.327484 5.054363 2.353447 0.000000 4.482121 4.181495 2.703219 2.212238 4.190334 0.000000 4.209459 2.221932 2.336943 2.385168 2.719205 2.414959 0.000000 3.425309 5.693365 6.848508 4.416277 2.501076 6.234680 4.637083 0.000000 2.824399 5.247879 6.339913 3.724957 1.465637 5.639524 4.023755 1.530628 0.000000 2.819839 5.733233 4.811443 1.418204 3.680449 2.244174 3.543992 5.576695 4.954049 0.000000 4.498674 4.899085 6.288837 4.828244 3.089625 6.220854 4.351592 1.531079 2.563843 6.080779 0.000000 4.164143 5.507360 4.078922 2.258454 4.590786 1.388542 3.542858 6.576589 5.982501 1.400905 6.823872 0.000000 3.612944 3.455436 2.777066 1.396285 2.890021 1.351258 1.316627 4.977688 4.335577 2.282168 4.984702 2.255304 0.000000 1.229615 5.025188 5.183323 1.438993 1.336499 3.614974 2.998520 3.215918 2.440700 2.519550 3.964348 3.644870 2.546988 0.000000 2.901259 7.091215 6.191285 2.578368 4.484811 3.565029 4.881428 6.115464 5.536669 1.391991 6.860146 2.423512 3.657074 3.174531 0.000000 5.245456 6.694444 4.988427 3.591375 5.941016 2.518766 4.862028 7.868420 7.305206 2.445304 8.141367 1.387246 3.610593 4.912542 2.852208 0.000000 5.516577 5.974634 7.287967 5.960230 4.493169 7.244513 5.564003 2.545427 3.923023 7.078376 1.529751 7.789843 6.123973 5.158961 7.765321 9.027487 0.000000 4.281553 8.039242 6.811569 3.768194 5.841889 4.108849 5.892686 7.474727 6.930826 2.382393 8.161967 2.742543 4.593451 4.548369 1.397158 2.430406 8.997742 0.000000 5.268376 7.876483 6.314595 4.161951 6.453826 3.716514 5.891176 8.244848 7.698130 2.775135 8.725419 2.371643 4.582171 5.257904 2.444457 1.394268 9.562460 1.400015 0.000000 5.564093 1.353739 1.233688 3.618110 4.006994 2.849346 1.361675 5.731357 5.208342 4.575267 5.167354 4.201933 2.311048 4.358607 5.960771 5.351891 6.262830 6.807686 6.560885 0.000000 7.673427 1.444714 2.655961 5.931913 5.769411 5.143742 3.559102 7.021435 6.641570 6.951680 6.081228 6.525098 4.679058 6.452235 8.334753 7.576794 7.006152 9.175087 8.852412 2.377727 0.000000 4.145440 6.606606 7.892116 5.419733 3.415090 7.305213 5.677728 1.096224 2.136603 6.536878 2.160156 7.602483 6.040719 4.130167 6.955783 8.877389 2.779935 8.319368 9.177303 6.747806 7.894268 0.000000 2.932337 6.142217 6.980214 4.141740 2.741307 6.017760 4.801899 1.096004 2.153157 5.110474 2.164554 6.173712 4.880727 2.983802 5.497932 7.380909 2.776885 6.810244 7.638408 5.967670 7.494373 1.760069 0.000000 2.574267 6.193585 7.125113 4.028000 2.083244 6.114764 4.793303 2.168238 1.090295 5.068177 3.500117 6.245853 4.888843 2.623201 5.398936 7.492417 4.708409 6.786916 7.705947 6.047391 7.602112 2.426272 2.509882 0.000000 3.806850 5.039201 6.434075 4.409777 2.063884 6.125541 4.221599 2.166430 1.091790 5.717326 2.785168 6.632356 4.786294 3.275298 6.404182 7.986330 4.213251 7.786890 8.479356 5.242116 6.351933 2.511012 3.062403 1.761721 0.000000 5.180010 4.721129 6.429598 5.401064 3.431999 6.701875 4.575861 2.154539 2.784576 6.742566 1.096771 7.432127 5.417308 4.543214 7.596564 8.789411 2.162531 8.921176 9.448476 5.246730 5.809613 2.500276 3.063822 3.754168 2.558336 0.000000 4.281251 4.025758 5.256807 4.118854 2.762075 5.265163 3.417875 2.160617 2.799985 5.375183 1.095430 5.963492 4.079095 3.538333 6.296818 7.276689 2.156485 7.541223 7.967212 4.180923 5.232684 3.064593 2.519410 3.815290 3.098555 1.755698 0.000000 3.150410 3.307864 4.187811 2.459196 1.020841 3.802156 1.881244 2.997265 2.161542 3.876188 3.083982 4.499125 2.451783 2.011878 4.919140 5.885107 4.519346 6.196801 6.603093 3.071107 4.748951 3.962144 3.359097 2.982168 2.386777 3.275403 2.504658 0.000000 2.342005 7.531916 6.910270 2.928539 4.324891 4.404789 5.313601 5.700264 5.139622 2.161197 6.646876 3.409527 4.219962 3.011176 1.077533 3.929699 7.529071 2.160237 3.421519 6.517846 8.855556 6.422741 5.040153 4.824663 6.063851 7.397389 6.244826 4.959295 0.000000 6.240159 6.836515 4.883477 4.407923 6.719239 2.844346 5.257848 8.676587 8.127357 3.424427 8.809557 2.153932 4.127606 5.797441 3.934771 1.082694 9.673233 3.422596 2.172654 5.484419 7.536232 9.716460 8.233464 8.394649 8.743601 9.416118 7.876719 6.531673 5.012287 0.000000 6.025675 6.861601 8.288022 6.765100 5.093577 8.203587 6.476950 2.808087 4.236689 7.883763 2.177930 8.695615 7.037619 5.806353 8.471794 9.940269 1.095022 9.737499 10.400531 7.218688 7.886330 2.595367 3.130912 4.876101 4.439671 2.525466 3.074199 5.238560 8.121549 10.634300 0.000000 6.368393 5.797483 7.195362 6.499186 5.152215 7.504215 5.751707 3.499671 4.737788 7.635361 2.181571 8.186577 6.443576 5.871337 8.439329 9.411859 1.094007 9.625499 10.062536 6.225892 6.646961 3.783659 3.784241 5.621293 4.893551 2.507336 2.499344 4.978724 8.311191 9.958805 1.768804 0.000000 5.261418 6.396491 7.405195 5.780062 4.659287 7.065336 5.707543 2.809156 4.241106 6.737544 2.176726 7.465163 6.055556 5.047206 7.314792 8.617070 1.095043 8.476692 9.061166 6.476220 7.466069 3.143457 2.593394 4.917429 4.768035 3.078179 2.518073 4.785698 7.074267 9.284388 1.767761 1.768427 0.000000 4.792906 9.076911 7.893753 4.690084 6.598804 5.190758 6.905670 8.072787 7.561219 3.364461 8.879590 3.826044 5.622607 5.277443 2.140118 3.405033 9.658837 1.083557 2.150997 7.865521 10.237941 8.835244 7.344761 7.290575 8.457000 9.670920 8.340702 7.058562 2.473586 4.312710 10.332317 10.348652 9.084923 0.000000 6.291882 8.819866 7.126041 5.243471 7.536521 4.638535 6.901864 9.300628 8.772270 3.858431 9.777662 3.359547 5.604984 6.333469 3.417281 2.145347 10.571174 2.153382 1.083455 7.484742 9.722081 10.223345 8.662190 8.753970 9.558604 10.515736 9.010702 7.679585 4.305668 2.502113 11.413868 11.056039 10.029376 2.469929 0.000000 8.159394 2.024636 3.712489 6.624860 6.098200 6.086716 4.245357 7.081319 6.762901 7.752230 6.041063 7.449984 5.471107 6.952730 9.114658 8.561701 6.915249 10.039159 9.803034 3.249094 1.087913 7.849942 7.678843 7.755520 6.330155 5.595761 5.330902 5.091611 9.549241 8.574250 7.704135 6.478089 7.510582 11.085694 10.704589 0.000000 8.075885 2.092892 2.657825 6.211379 6.237509 5.214765 3.923355 7.758031 7.202913 7.128190 6.949357 6.586603 4.915392 6.847901 8.508214 7.545588 7.970897 9.264030 8.851068 2.683263 1.091004 8.641176 8.225502 8.089462 6.887809 6.667119 6.099659 5.233781 9.089323 7.418608 8.841872 7.674083 8.415989 10.332795 9.671445 1.787663 0.000000 8.030880 2.092856 2.658593 6.210925 6.276388 5.208970 3.925265 7.395609 7.187181 7.125721 6.357045 6.581627 4.914096 6.837172 8.509603 7.541197 7.099888 9.265304 8.849516 2.683827 1.090975 8.305751 7.760036 8.174372 7.014918 6.209156 5.437480 5.275438 9.093041 7.412609 8.043748 6.642637 7.458553 10.335893 9.669957 1.787494 1.787623 0.000000 5.463557 3.986565 2.072377 3.176522 4.950760 1.013665 2.722578 6.953680 6.391367 3.232465 6.760722 2.164561 2.067872 4.534315 4.507829 2.920094 7.745685 4.891806 4.265968 2.642485 4.696931 8.035923 6.802732 6.950994 6.776825 7.167074 5.743984 4.405803 5.391791 2.863412 8.746525 7.876414 7.611501 5.972378 5.054203 5.719051 4.666106 4.658324 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385934 0.2298205 0.1493806 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 981 RedAO= T EigKep= 1.05D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.98D-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 -989.418836041283 -989.481648134079 -0.062812092796 -989.481698491712 -0.000050357633 -989.481950028293 -0.000251536581 -989.481971486161 -0.000021457868 -989.481975387482 -0.000003901320 -989.481975632257 -0.000000244776 -989.481975649064 -0.000000016806 -989.481975651908 -0.000000002844 -989.481975651933 -0.000000000025 -989.481975651990 -0.000000000057 -989.481975652 11 9.850074017009e+02 -5.685039725598e+03 2.021985979292e+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. PT10962.800S Thu Mar 17 06:55:33 2022 -19.17073 -19.11500 -19.10943 -14.39759 -14.37864 -14.33975 -14.31396 -10.32802 -10.32341 -10.31669 -10.23207 -10.23002 -10.21472 -10.19972 -10.18592 -10.18512 -10.18022 -10.17834 -10.15886 -10.15645 -10.14868 -1.11357 -1.08361 -1.04922 -1.02032 -0.94856 -0.93132 -0.92151 -0.86022 -0.79181 -0.76504 -0.76073 -0.73498 -0.72333 -0.69329 -0.65359 -0.64195 -0.62770 -0.60125 -0.59178 -0.56894 -0.55483 -0.54507 -0.54090 -0.52324 -0.50855 -0.49080 -0.48777 -0.48002 -0.46628 -0.45818 -0.45549 -0.44797 -0.44492 -0.43639 -0.43237 -0.42073 -0.41782 -0.41142 -0.38429 -0.37902 -0.37226 -0.36970 -0.36582 -0.36193 -0.34725 -0.33819 -0.33547 -0.32450 -0.32258 -0.31559 -0.30652 -0.30056 -0.28371 -0.27333 -0.25362 -0.23225 -0.04722 -0.02394 -0.00471 -0.00021 0.01256 0.01547 0.02144 0.02535 0.02880 0.03018 0.03568 0.04054 0.04501 0.04834 0.04957 0.05304 0.05755 0.06260 0.06701 0.07091 0.07391 0.07479 0.07733 0.08040 0.08436 0.08586 0.09294 0.09851 0.10163 0.10541 0.11173 0.11274 0.11755 0.12006 0.12722 0.13080 0.13243 0.13504 0.13904 0.13977 0.14385 0.14692 0.15165 0.15493 0.15652 0.16043 0.16337 0.16466 0.16988 0.17232 0.17322 0.17697 0.17880 0.17993 0.18721 0.19077 0.19240 0.19347 0.19724 0.19793 0.20066 0.20452 0.20492 0.20650 0.21035 0.21164 0.21700 0.22136 0.22187 0.22543 0.22966 0.23159 0.23362 0.24079 0.24245 0.24487 0.24765 0.24992 0.25171 0.25598 0.25863 0.26246 0.26359 0.26574 0.27162 0.27656 0.27858 0.27997 0.28301 0.28579 0.28733 0.29411 0.29770 0.29910 0.30321 0.30415 0.30657 0.30919 0.31199 0.31411 0.31903 0.32465 0.33123 0.33353 0.33842 0.34243 0.34558 0.34621 0.34697 0.35430 0.35960 0.36012 0.36472 0.36956 0.37328 0.37808 0.38409 0.38864 0.39298 0.39506 0.39926 0.40662 0.41061 0.41270 0.42035 0.42341 0.42503 0.42623 0.42878 0.43421 0.43902 0.44319 0.44633 0.44957 0.45337 0.45553 0.46503 0.46743 0.47064 0.47623 0.48003 0.48591 0.49635 0.50321 0.50571 0.51041 0.51388 0.51729 0.51978 0.52553 0.52692 0.52841 0.53516 0.53939 0.54116 0.54904 0.55208 0.55984 0.56548 0.57019 0.57348 0.57480 0.57793 0.58480 0.58795 0.59084 0.59387 0.59714 0.60116 0.60385 0.60803 0.61536 0.61943 0.62071 0.62315 0.62553 0.63027 0.63277 0.63600 0.63928 0.64282 0.64649 0.65150 0.65560 0.66154 0.66698 0.66903 0.67295 0.67897 0.68239 0.68544 0.69272 0.69418 0.70080 0.70448 0.70579 0.71447 0.71478 0.71886 0.72318 0.72935 0.73287 0.73689 0.73796 0.74249 0.74722 0.74968 0.75464 0.75616 0.76592 0.76976 0.77468 0.78260 0.79194 0.79425 0.79777 0.80673 0.81307 0.81788 0.82124 0.82626 0.83331 0.83718 0.84700 0.85598 0.85678 0.85784 0.86320 0.87246 0.87530 0.88009 0.88394 0.88769 0.90303 0.90511 0.91171 0.91668 0.92306 0.92776 0.93716 0.94684 0.95557 0.96357 0.96822 0.97422 0.97794 0.98538 0.99147 0.99523 1.00112 1.00471 1.00905 1.01504 1.02364 1.02708 1.03257 1.03801 1.04278 1.04442 1.05016 1.05635 1.06144 1.07243 1.07621 1.08152 1.08372 1.08978 1.09905 1.10485 1.10619 1.11098 1.11208 1.11690 1.12002 1.12737 1.13485 1.13627 1.14656 1.15099 1.15488 1.15764 1.16093 1.16776 1.17263 1.17742 1.18037 1.18510 1.18920 1.19791 1.20418 1.20813 1.21211 1.21666 1.21991 1.22965 1.23196 1.23283 1.23445 1.23869 1.24395 1.25007 1.25639 1.26443 1.26576 1.27332 1.27470 1.28016 1.28324 1.28781 1.29529 1.29901 1.30159 1.30809 1.31307 1.32407 1.32817 1.33562 1.33840 1.34410 1.34867 1.35515 1.35855 1.36121 1.36674 1.37506 1.37600 1.38225 1.38350 1.38955 1.39453 1.39742 1.40523 1.40867 1.41584 1.42357 1.43188 1.43641 1.43948 1.44333 1.45093 1.45426 1.46576 1.46993 1.47524 1.47827 1.48464 1.48985 1.49661 1.49904 1.50024 1.51265 1.51568 1.52819 1.52988 1.53319 1.54016 1.55216 1.55961 1.56927 1.57347 1.58103 1.59352 1.59652 1.59828 1.61716 1.62029 1.63607 1.63973 1.65285 1.65831 1.67428 1.67879 1.68237 1.69501 1.70210 1.71910 1.72481 1.72629 1.74584 1.76155 1.76768 1.77988 1.78281 1.79109 1.79838 1.80076 1.81974 1.82540 1.83586 1.84712 1.86413 1.87281 1.88076 1.88237 1.89913 1.90928 1.91216 1.91837 1.93923 1.94022 1.95353 1.95779 1.95899 1.96311 1.97879 1.98295 1.98624 1.99359 2.00088 2.01450 2.01720 2.02034 2.02442 2.03469 2.04362 2.05187 2.05591 2.06194 2.06917 2.08925 2.10119 2.10333 2.11399 2.12700 2.13032 2.13407 2.14903 2.16594 2.17741 2.19433 2.20011 2.21143 2.21809 2.23552 2.26058 2.27806 2.28235 2.30659 2.31138 2.32947 2.33777 2.34042 2.35886 2.37308 2.38127 2.38868 2.40197 2.41746 2.42573 2.43386 2.43890 2.46079 2.47206 2.48684 2.50248 2.52710 2.54134 2.54243 2.56133 2.57645 2.59095 2.59970 2.60583 2.61466 2.62672 2.64343 2.67927 2.70482 2.70905 2.71529 2.72295 2.73123 2.74197 2.75401 2.75840 2.77077 2.78090 2.78578 2.79555 2.80372 2.80862 2.82300 2.82921 2.83503 2.84195 2.85396 2.85725 2.86449 2.87362 2.88144 2.88466 2.89543 2.89956 2.90314 2.90622 2.90961 2.91377 2.92630 2.92774 2.93629 2.94530 2.95295 2.96191 2.96970 2.97229 2.97336 2.98627 3.00198 3.01068 3.01869 3.04122 3.04851 3.05244 3.05696 3.06468 3.08166 3.08285 3.09131 3.09418 3.10967 3.13379 3.14259 3.15610 3.15936 3.17282 3.18052 3.19171 3.19802 3.20833 3.21019 3.22111 3.23277 3.23683 3.24455 3.25242 3.25845 3.25995 3.26465 3.27087 3.28632 3.29517 3.30605 3.30869 3.31871 3.32967 3.33631 3.34398 3.34973 3.35561 3.36070 3.37251 3.38159 3.38908 3.39702 3.41124 3.42322 3.43649 3.44359 3.45855 3.46443 3.46555 3.48290 3.50139 3.50408 3.51778 3.52945 3.53312 3.54335 3.56239 3.56949 3.57681 3.58650 3.59163 3.59968 3.61238 3.61489 3.62420 3.63105 3.63201 3.65091 3.65392 3.66194 3.67527 3.68205 3.68806 3.69568 3.70856 3.71537 3.72205 3.73461 3.75400 3.76961 3.78503 3.79305 3.79543 3.80520 3.80867 3.83314 3.83606 3.84779 3.85988 3.86895 3.87139 3.88421 3.89325 3.89822 3.90442 3.90826 3.91524 3.92900 3.95183 3.97286 3.99412 4.00181 4.01724 4.03088 4.03839 4.05040 4.05874 4.09324 4.09717 4.11814 4.11903 4.13421 4.13954 4.15431 4.15561 4.16526 4.17637 4.19007 4.20432 4.22030 4.22405 4.23043 4.23868 4.25249 4.25578 4.27774 4.28629 4.29238 4.29580 4.30042 4.31380 4.31992 4.32432 4.33293 4.33838 4.34483 4.35130 4.36271 4.37705 4.38390 4.38614 4.39312 4.41075 4.41759 4.42149 4.42815 4.43448 4.44780 4.46427 4.46780 4.47669 4.48170 4.48839 4.49586 4.50650 4.51175 4.52336 4.52988 4.54689 4.56126 4.56393 4.57824 4.58121 4.60629 4.60855 4.62008 4.62795 4.63730 4.65420 4.66121 4.68200 4.68512 4.71020 4.71532 4.72099 4.73632 4.74686 4.77325 4.78571 4.78965 4.79521 4.81396 4.82723 4.84346 4.85301 4.87053 4.88333 4.91912 4.96702 4.97969 4.99146 5.00206 5.03401 5.06648 5.07764 5.08182 5.09731 5.11610 5.13987 5.14825 5.15416 5.16137 5.16674 5.19714 5.21359 5.22971 5.26991 5.28634 5.31140 5.33354 5.34955 5.36283 5.38205 5.38996 5.46151 5.46663 5.47503 5.51607 5.53759 5.56820 5.58191 5.58876 5.59445 5.63089 5.64991 5.65474 5.67246 5.68372 5.71330 5.72631 5.73751 5.76083 5.79083 5.79802 5.80421 5.81498 5.83230 5.85178 5.87798 5.90087 5.93966 5.97209 5.98208 5.98240 6.02987 6.07672 6.11246 6.15741 6.26089 6.29118 6.30399 6.31021 6.36084 6.41933 6.49995 6.57040 6.66791 6.70889 6.80206 6.93009 6.99760 7.07667 7.08029 7.10661 7.12399 7.16163 7.18253 7.20471 7.21680 7.22275 7.24794 7.25909 7.26093 7.28659 7.30060 7.31559 7.31904 7.33964 7.35863 7.36341 7.36741 7.38113 7.38760 7.38903 7.40974 7.42581 7.43334 7.47725 7.48520 7.50102 7.50861 7.53027 7.56135 7.57441 7.59545 7.63368 7.64796 7.65557 7.68993 7.71025 7.76930 7.83825 7.85115 7.90465 7.91389 7.93156 7.94412 7.95169 7.96005 7.97403 8.00062 8.02484 8.04774 8.08087 8.11077 8.11668 8.16431 8.18922 8.22757 8.23438 8.23698 8.27606 8.29871 8.35221 8.37958 8.38674 8.42998 8.52027 8.53557 8.56831 8.65664 8.67323 9.37779 10.38241 10.38807 10.42661 10.46908 10.53207 10.58821 10.62743 10.67676 10.73889 10.78156 10.86027 10.96531 11.06293 11.17158 11.19791 11.34291 11.36551 11.52310 11.54084 11.87964 14.36972 14.40599 14.41115 14.45874 14.51465 14.51628 14.53382 14.65226 14.67031 14.78698 14.88015 14.98206 15.06573 15.10981 15.19869 24.11280 24.24690 24.30549 24.38280 24.49390 24.54682 24.93957 25.03373 25.12996 25.18123 25.24752 25.39676 25.42808 25.80643 36.07398 36.19414 36.24801 36.38258 50.21407 50.45722 50.46701 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 -0.856397 -0.542666 -0.780051 -1.050302 -0.741471 -1.000607 -1.113604 -0.061616 0.039467 0.399630 -0.370532 0.199324 1.527451 1.077165 0.015147 0.125012 -0.555789 -0.485585 -0.257360 1.144428 -0.019369 0.143248 0.165429 0.156059 0.160357 0.158769 0.203229 0.375129 0.188629 0.172511 0.154943 0.147299 0.155094 0.156918 0.157928 0.160559 0.164167 0.165869 0.321587 -0.00000 -0.0775 2.5690 0.4066 2.6022 -99.3517 -129.1356 -126.0289 -2.2240 -6.1749 0.2515 18.8203 -10.9636 -7.8568 -2.2240 -6.1749 0.2515 -36.8581 69.1194 -11.0247 42.0609 22.6301 6.7212 16.4456 12.1211 -5.3164 1.8518 -5202.8560 -3547.5688 -596.8767 73.5522 -174.0137 219.6372 -34.4074 -11.8008 19.3569 -1291.6283 -1102.8713 -689.5326 55.0626 -41.4410 -3.2538 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 17-Mar-2022 0 Single Point benomyl CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4819757 RMSD=3.562e-09 Dipole=0.0530617,1.0065232,0.1794787 Quadrupole=13.8206004,-7.705549,-6.1150514,-3.5190081,-3.9439236,0.4400591 PG=C01 [X(C14H18N4O3)] 0 -0.4687899656 -2.6140326138 -0.7387396969 0 2.5547946152 2.8296276663 -0.261311125 0 0.4823619528 3.5669280925 0.2648798622 0 -0.7619677355 -0.3618911992 -0.3930282727 0 1.3102209974 -1.2307397654 -1.092918753 0 -1.4346832329 1.6624100797 0.1931919203 0 0.905415551 1.3416169133 -0.3098539076 0 2.8650774464 -2.848722509 0.0115866747 0 2.2829817603 -2.3079201329 -1.2966640791 0 -2.1584199414 -0.432959875 -0.156017178 0 3.6857157593 -1.8190813015 0.7929930705 0 -2.5649794059 0.8561103133 0.2121451703 0 -0.3443980081 0.9517462105 -0.1703076746 0 0.0470699264 -1.4978942065 -0.7475092274 0 -3.0867681696 -1.466617366 -0.2418168043 0 -3.8833777074 1.1662033214 0.5123444259 0 4.2624962138 -2.3909704125 2.0892975956 0 -4.4165316574 -1.1612821298 0.0590992277 0 -4.8117508199 0.1290979541 0.4316068424 0 1.2274435423 2.6430594881 -0.0717283385 0 3.0499177816 4.1700243122 -0.0482646827 0 3.4975439947 -3.7093178408 -0.2355354168 0 2.0476102017 -3.2253411033 0.6369910705 0 1.796750432 -3.1065378317 -1.8574949941 0 3.0774749657 -1.8986429444 -1.9237832793 0 4.4993782144 -1.4521728191 0.155625567 0 3.0594574369 -0.9511298102 1.0262911434 0 1.637950864 -0.2789364528 -0.9232698517 0 -2.7964960196 -2.4639650674 -0.528375618 0 -4.1677706865 2.1722903617 0.7936557361 0 4.9187032531 -3.2436042625 1.8856304921 0 4.8463985905 -1.6414319321 2.6316083167 0 3.4642717702 -2.7378429152 2.7538540781 0 -5.1574903858 -1.9497383783 0.0006857673 0 -5.8525002342 0.3273092498 0.658384113 0 4.1181503683 4.1160446772 -0.2470636674 0 2.5721231282 4.8674625555 -0.7378886258 0 2.8729779514 4.4829694894 0.9817765881 0 -1.3713478178 2.6512974341 0.4067485825