Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization benomyl CONF2 gas EM64L-G16RevC.01 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266791/Gau-18512.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266791/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization benomyl CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2096 1.3296 1.4167 1.2186 1.4039 1.3803 1.4329 1.4455 1.3337 1.0199 1.3781 1.3461 1.0113 1.3018 1.3611 1.526 1.525 1.0943 1.0946 1.0881 1.0931 1.394 1.3859 1.523 1.093 1.0933 1.3811 1.3893 1.0763 1.3866 1.0815 1.0902 1.0897 1.092 1.3907 1.0814 1.0813 1.0907 1.0908 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.6695 108.7165 123.2077 128.0757 122.8011 119.641 117.5248 110.7285 129.3481 119.9234 118.806 114.9191 108.9767 107.6726 109.4018 109.5295 105.9535 112.5783 108.6871 108.4118 111.1217 109.2163 106.6161 106.4363 133.2521 120.3115 114.0677 108.0969 109.645 109.2857 109.76 105.6305 106.975 130.5033 122.5217 107.1436 123.4496 129.4068 118.4218 126.6299 114.9472 117.3233 121.6856 120.9912 117.0884 121.3786 121.533 110.8924 112.1026 111.1985 107.1354 107.3725 107.918 121.9843 118.6366 119.3792 120.7709 119.464 119.7651 122.5692 109.7195 127.7113 111.9649 111.9484 105.8699 108.4882 109.2543 109.2447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.048 179.923 -60.7347 61.3502 -179.7026 0.0387 179.967 179.9934 -0.0782 -0.0093 179.9668 -179.9612 0.0149 -0.87 178.7676 179.0756 -1.2868 -114.202 9.3451 124.8602 63.6548 -172.798 -57.2829 -1.4113 178.9859 -179.3109 1.0863 0.0489 -179.9296 -179.9181 0.1034 -0.0247 -179.9989 179.9459 -0.0283 -179.9634 0.007 -179.8403 0.1288 61.8648 -60.3177 -177.6589 -61.3037 176.5138 59.1725 -175.7986 62.0189 -55.3224 62.6023 -175.6277 -60.9428 -174.4566 -52.6866 61.9983 -58.7276 63.0424 177.7273 -0.0524 179.9283 -179.9919 -0.0113 -179.8999 0.1237 0.0206 -179.9558 174.4683 -65.8357 55.0727 53.3562 173.0522 -66.0394 -62.0487 57.6472 178.5557 179.9737 -0.0201 -0.002 -179.9958 -0.0177 179.9924 179.9589 -0.0311 0.0052 -179.9856 179.999 0.0082 0.0049 179.9956 179.9947 -0.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1706.9297370160 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= 1.32D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 6.96D-07 NBFU= 568 Berny optimization. local minimum Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00423 0.00460 0.00676 0.00763 0.01357 0.01470 0.01606 0.01923 0.02038 0.02120 0.02151 0.02209 0.02220 0.02226 0.02235 0.02241 0.02253 0.02285 0.02304 0.02371 0.02623 0.02698 0.03017 0.03436 0.03603 0.04704 0.04846 0.05117 0.05303 0.05510 0.05577 0.05930 0.08635 0.08705 0.09602 0.10355 0.10737 0.12060 0.12412 0.12644 0.12907 0.13456 0.15874 0.15967 0.15988 0.15998 0.16000 0.16007 0.16010 0.16011 0.16102 0.16192 0.16424 0.21797 0.21941 0.22010 0.22092 0.22614 0.23493 0.24185 0.24619 0.24971 0.24996 0.25059 0.25222 0.26866 0.27432 0.29977 0.29992 0.30349 0.32950 0.34014 0.34309 0.34351 0.34441 0.34481 0.34560 0.34680 0.34725 0.34855 0.35019 0.35215 0.35459 0.35811 0.35832 0.35866 0.36388 0.36779 0.38573 0.40202 0.41152 0.43696 0.44008 0.44741 0.45703 0.46661 0.46878 0.47821 0.48057 0.48194 0.49511 0.51626 0.53562 0.58324 0.58761 0.60469 0.85600 0.90678 0.96174 1.00810 -1.79790809e-08 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 2.30102 2.54738 2.71483 2.32295 2.67572 2.63413 2.73998 2.75793 2.53708 1.93311 2.62571 2.56700 1.91844 2.47878 2.58624 2.90266 2.90088 2.07159 2.07328 2.05906 2.06706 2.65103 2.62925 2.89644 2.07023 2.07100 2.62193 2.63924 2.03695 2.63528 2.04664 2.06645 2.06352 2.07009 2.64329 2.04748 2.04742 2.06289 2.06289 2.05641 2.01852 1.89321 2.15353 2.23632 2.12890 2.10239 2.04490 1.93185 2.27292 2.07841 2.06797 2.00217 1.89506 1.87959 1.90987 1.91270 1.85894 1.96395 1.88028 1.88343 1.94035 1.91473 1.87816 1.86194 2.31620 2.10504 1.99167 1.88756 1.90571 1.91165 1.91203 1.84975 1.86709 2.28225 2.13384 1.87068 2.15702 2.25549 2.07242 2.20771 2.00303 2.04650 2.10650 2.13018 2.04414 2.11445 2.12459 1.93376 1.94402 1.93678 1.87512 1.87870 1.89297 2.12681 2.07242 2.08395 2.11003 2.08375 2.08940 2.13112 1.91911 2.23296 1.93197 1.93199 1.83845 1.90242 1.92934 1.92937 -0.00085 3.14066 -1.05564 1.05587 -3.14145 0.00164 3.13979 3.12772 -0.01732 -0.00120 3.13884 -3.12632 0.01372 -0.03449 3.09917 3.08839 -0.06113 -1.82660 0.31838 2.34163 1.18453 -2.95368 -0.93043 -0.07726 3.07297 -3.09248 0.05775 0.00074 -3.13914 -3.13906 0.00425 0.00029 -3.13963 3.14031 0.00039 -3.13810 0.00158 3.13911 -0.00257 1.07555 -1.03537 -3.11066 -1.06688 3.10538 1.03010 -3.07322 1.09905 -0.97624 1.11673 -3.03450 -1.02926 -3.03202 -0.90007 1.10517 -0.99965 1.13230 3.13754 -0.00144 3.13862 -3.14009 -0.00004 -3.13774 0.00563 0.00002 -3.13979 3.05919 -1.13772 0.97318 0.94051 3.02678 -1.14551 -1.08144 1.00483 3.11573 3.13985 -0.00148 0.00019 -3.14113 -0.00016 -3.14119 3.13962 -0.00141 -0.00034 3.14129 3.14099 -0.00057 0.00033 -3.14129 3.14136 -0.00027 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 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0.00002 0.00004 0.00001 0.00000 0.00002 0.00005 0.00004 0.00006 -0.00004 -0.00004 0.00002 0.00002 0.00005 0.00005 -0.00002 -0.00002 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00005 -0.00006 -0.00005 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 2.30103 2.54740 2.71482 2.32292 2.67571 2.63417 2.73991 2.75794 2.53708 1.93310 2.62571 2.56697 1.91844 2.47877 2.58626 2.90265 2.90089 2.07158 2.07328 2.05905 2.06705 2.65102 2.62925 2.89645 2.07023 2.07099 2.62192 2.63924 2.03695 2.63529 2.04664 2.06644 2.06351 2.07008 2.64327 2.04748 2.04742 2.06290 2.06290 2.05641 2.01854 1.89320 2.15355 2.23631 2.12889 2.10245 2.04493 1.93187 2.27290 2.07842 2.06797 2.00216 1.89505 1.87958 1.90988 1.91270 1.85896 1.96396 1.88027 1.88344 1.94032 1.91472 1.87819 1.86194 2.31619 2.10504 1.99166 1.88756 1.90571 1.91165 1.91203 1.84977 1.86709 2.28225 2.13384 1.87067 2.15702 2.25549 2.07243 2.20767 2.00305 2.04650 2.10649 2.13020 2.04413 2.11447 2.12459 1.93375 1.94401 1.93677 1.87512 1.87870 1.89299 2.12681 2.07242 2.08396 2.11004 2.08374 2.08941 2.13112 1.91911 2.23295 1.93199 1.93200 1.83848 1.90240 1.92933 1.92936 -0.00085 3.14068 -1.05566 1.05583 -3.14149 0.00169 3.13977 3.12751 -0.01759 -0.00124 3.13880 -3.12609 0.01394 -0.03414 3.09950 3.08844 -0.06110 -1.82673 0.31822 2.34151 1.18516 -2.95308 -0.92979 -0.07689 3.07337 -3.09284 0.05742 0.00075 -3.13912 -3.13920 0.00412 0.00030 -3.13961 3.14046 0.00054 -3.13808 0.00159 3.13909 -0.00257 1.07549 -1.03541 -3.11072 -1.06693 3.10536 1.03005 -3.07329 1.09900 -0.97631 1.11676 -3.03448 -1.02922 -3.03201 -0.90007 1.10519 -0.99961 1.13234 3.13759 -0.00148 3.13857 -3.14007 -0.00002 -3.13769 0.00569 -0.00001 -3.13982 3.05915 -1.13777 0.97314 0.94048 3.02674 -1.14553 -1.08149 1.00477 3.11569 3.13984 -0.00149 0.00019 -3.14113 -0.00015 -3.14119 3.13964 -0.00140 -0.00034 3.14129 3.14098 -0.00057 0.00033 -3.14130 3.14137 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001211 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.959561e-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 1.2176 1.348 1.4366 1.2293 1.4159 1.3939 1.4499 1.4594 1.3426 1.023 1.3895 1.3584 1.0152 1.3117 1.3686 1.536 1.5351 1.0962 1.0971 1.0896 1.0938 1.4029 1.3913 1.5327 1.0955 1.0959 1.3875 1.3966 1.0779 1.3945 1.083 1.0935 1.092 1.0954 1.3988 1.0835 1.0834 1.0916 1.0916 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6526 108.4731 123.3884 128.1316 121.9771 120.4579 117.1642 110.687 130.2287 119.0842 118.486 114.7161 108.5788 107.6928 109.4276 109.5896 106.5092 112.5261 107.7321 107.9128 111.1736 109.7057 107.6104 106.6811 132.7085 120.6101 114.1145 108.1495 109.1893 109.5295 109.5512 105.9831 106.9766 130.7634 122.26 107.1821 123.5879 129.2299 118.7407 126.4923 114.7652 117.2559 120.6935 122.0505 117.1205 121.1492 121.7303 110.7961 111.3841 110.9693 107.4366 107.6415 108.4591 121.8575 118.7408 119.4017 120.896 119.39 119.714 122.104 109.9567 127.9392 110.6939 110.6949 105.3356 109.0008 110.543 110.5448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0485 179.9467 -60.4835 60.4967 -179.9921 0.0942 179.8969 179.205 -0.9923 -0.0688 179.8421 -179.125 0.7859 -1.9764 177.5696 176.9515 -3.5025 -104.6567 18.2417 134.1653 67.8684 -169.2332 -53.3096 -4.4269 176.0682 -177.186 3.3091 0.0423 -179.8595 -179.8547 0.2435 0.0166 -179.8876 179.9265 0.0224 -179.7998 0.0903 179.8578 -0.1473 61.6245 -59.3224 -178.2276 -61.1276 177.9254 59.0203 -176.0824 62.9707 -55.9345 63.9842 -173.8639 -58.9723 -173.7221 -51.5702 63.3214 -57.2759 64.876 179.7676 -0.0825 179.8295 -179.9141 -0.0021 -179.7795 0.3227 0.0009 -179.8968 175.2788 -65.1868 55.7589 53.8872 173.4216 -65.6327 -61.9617 57.5727 178.5184 179.9001 -0.0848 0.0111 -179.9737 -0.0094 -179.9769 179.8869 -0.0806 -0.0194 179.9824 179.9654 -0.0329 0.0192 -179.9826 179.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0371596297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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2.586044 5.530164 0.000000 4.168175 5.488040 4.033928 2.261244 4.592584 1.389466 3.541141 6.756569 5.992803 1.402864 6.515597 0.000000 3.614915 3.446709 2.756083 1.393921 2.876524 1.358396 1.311715 5.035076 4.329371 2.280050 5.140187 2.260394 0.000000 1.217649 5.059493 5.185885 1.449935 1.342564 3.630928 3.015291 3.426251 2.451068 2.523242 3.501718 3.656665 2.557588 0.000000 2.881665 7.082797 6.152127 2.571595 4.484163 3.566227 4.874732 6.396573 5.544790 1.391339 5.965902 2.427261 3.652923 3.163212 0.000000 5.241958 6.674542 4.946744 3.591780 5.942287 2.524517 4.863399 8.071100 7.314361 2.443551 7.719768 1.387466 3.618336 4.918732 2.852002 0.000000 3.458665 7.482339 8.179024 5.021175 3.797928 6.986240 6.020277 2.574550 3.170405 5.757853 1.532729 6.933365 5.937247 3.842513 5.833916 8.017901 0.000000 4.262081 8.026190 6.769735 3.762382 5.841352 4.111527 5.887729 7.760980 6.938506 2.380377 7.248486 2.745486 4.592540 4.538455 1.396623 2.429916 7.073981 0.000000 5.255521 7.858919 6.272720 4.158712 6.453774 3.721281 5.889672 8.497081 7.706021 2.772519 8.024216 2.373572 4.586034 5.255089 2.443217 1.394531 8.058706 1.398768 0.000000 5.578627 1.348016 1.229254 3.615564 4.007708 2.827562 1.368580 5.641719 5.215710 4.561823 6.054703 4.183054 2.303478 4.381316 5.946831 5.335225 7.231912 6.791781 6.544312 0.000000 7.690661 1.436627 2.635491 5.917230 5.777292 5.092824 3.550073 6.834473 6.663836 6.919009 7.459797 6.477041 4.653038 6.473984 8.302588 7.524995 8.831339 9.134531 8.803945 2.357498 0.000000 4.486765 4.767657 6.242541 4.770939 2.742158 6.218731 4.221371 1.096238 2.152690 6.083688 2.162792 6.852830 4.917674 3.858077 6.872827 8.200552 3.504482 8.207341 8.790320 5.077210 5.985368 0.000000 4.533467 6.390474 7.788278 5.583898 3.408720 7.394572 5.601869 1.097132 2.141816 6.779266 2.165528 7.792661 6.085108 4.336774 7.279004 9.099747 2.803326 8.654623 9.466739 6.621696 7.646844 1.757552 0.000000 2.438544 6.242758 7.109038 3.960040 2.070229 6.064899 4.775052 2.180742 1.089607 4.987499 2.853658 6.179436 4.838282 2.527934 5.297834 7.417480 2.867322 6.685903 7.615227 6.055127 7.655685 3.068461 2.506162 0.000000 3.697971 5.200921 6.506462 4.368050 2.075677 6.116394 4.275404 2.165387 1.093838 5.649893 3.515853 6.589535 4.782289 3.211904 6.301329 7.931307 4.138372 7.682252 8.395387 5.339758 6.527440 2.473798 2.440706 1.762072 0.000000 4.698989 6.515740 7.521912 5.433073 4.018097 6.984962 5.595923 2.145770 3.501749 6.415436 1.095521 7.299488 5.883478 4.518715 6.887485 8.481116 2.161497 8.118024 8.831493 6.536226 7.703212 2.415889 2.504938 3.859035 4.299882 0.000000 3.247398 5.583111 6.208453 3.730888 2.750339 5.325431 4.219797 2.159502 2.822850 4.671207 1.095924 5.560563 4.272789 2.953622 5.205196 6.744434 2.162075 6.438550 7.109593 5.302581 6.879154 2.507284 3.066132 3.184475 3.819032 1.749971 0.000000 3.160090 3.319656 4.171398 2.451720 1.022957 3.786547 1.860624 2.904228 2.165630 3.867441 3.571508 4.488910 2.428543 2.025571 4.909905 5.875401 4.561340 6.187016 6.592856 3.066956 4.754741 2.752555 3.862970 2.998018 2.473987 4.346197 3.124935 0.000000 2.293657 7.511587 6.860563 2.904157 4.304982 4.394772 5.288696 5.992260 5.128950 2.151458 5.538803 3.407177 4.198133 2.972305 1.077907 3.929889 5.174493 2.170300 3.427013 6.490607 8.815162 6.618654 6.771492 4.696251 5.923820 6.505926 4.930276 4.932925 0.000000 6.242614 6.820631 4.851486 4.414727 6.726326 2.857678 5.268996 8.858515 8.141621 3.425875 8.536067 2.156990 4.144807 5.811423 3.934992 1.083037 8.941738 3.419883 2.169404 5.475408 7.485769 8.886010 9.912061 8.331680 8.708716 9.239674 7.525847 6.528428 5.012856 0.000000 3.989645 8.083146 8.601733 5.448332 4.603701 7.287312 6.574082 3.515133 4.179026 5.995257 2.176049 7.125624 6.374046 4.449957 5.950858 8.094253 1.093517 7.066469 8.047198 7.747759 9.396110 4.319357 3.782873 3.888201 5.185727 2.469455 2.520466 5.313844 5.311839 9.007986 0.000000 2.557128 7.446993 7.974641 4.433996 3.401173 6.529567 5.765926 2.888754 2.916159 5.066863 2.182239 6.341929 5.520673 3.188887 5.012938 7.393141 1.091967 6.272659 7.340746 7.065331 8.848262 3.891845 3.226845 2.335045 3.909306 3.076109 2.500670 4.304672 4.261065 8.370610 1.761756 0.000000 4.238169 8.153269 9.040736 5.942238 4.450221 7.959167 6.829873 2.812280 3.501125 6.728945 2.179676 7.936969 6.848510 4.660609 6.769157 9.041031 1.095442 8.023134 9.058481 8.028229 9.489786 3.784602 2.595634 3.105835 4.287678 2.547439 3.078294 5.226953 6.034399 9.977429 1.766871 1.774789 0.000000 4.768881 9.065157 7.851985 4.683748 6.598643 5.193351 6.900211 8.385889 7.569012 3.362936 7.800080 3.828896 5.620916 5.263474 2.140032 3.404017 7.426328 1.083480 2.149076 7.850008 10.198800 8.929695 9.212225 7.183393 8.337024 8.672504 7.064016 7.049791 2.489887 4.308161 7.343382 6.581858 8.323283 0.000000 6.277795 8.800581 7.084420 5.240331 7.536643 4.643653 6.901158 9.560574 8.780130 3.855814 9.039752 3.360772 5.609790 6.329980 3.416102 2.145117 9.023330 2.152389 1.083447 7.467863 9.670025 9.858245 10.525852 8.661630 9.471006 9.824371 8.118910 7.669488 4.313865 2.495931 8.947617 8.304050 10.022764 2.467716 0.000000 8.071273 2.089005 2.631114 6.188972 6.256414 5.150336 3.913537 7.579910 7.222601 7.084020 8.251877 6.523520 4.883129 6.860769 8.465884 7.476863 9.555732 9.211156 8.787295 2.661830 1.091636 6.800371 8.397413 8.160455 7.024664 8.587490 7.646136 5.251460 9.042059 7.348769 10.147003 9.470862 10.229136 10.282033 9.603018 0.000000 8.054060 2.089018 2.630706 6.187718 6.267582 5.149179 3.914153 7.239316 7.209799 7.081464 7.669297 6.521272 4.882696 6.855296 8.463095 7.474662 9.062832 9.208392 8.784755 2.661939 1.091637 6.376194 8.100504 8.195073 7.208430 7.822652 7.003749 5.264429 9.038827 7.347003 9.515870 9.139779 9.782031 10.279076 9.600476 1.777445 0.000000 8.197198 2.018664 3.694325 6.624471 6.122955 6.045177 4.242558 6.861367 6.804066 7.734194 7.617828 7.413639 5.454247 6.991277 9.098504 8.520030 9.041841 10.013276 9.766447 3.233466 1.088203 5.925678 7.557326 7.844622 6.549284 7.775582 7.170864 5.113575 9.525852 8.531192 9.659749 9.139505 9.599306 11.062179 10.663423 1.791526 1.791546 0.000000 5.464036 3.909626 1.985075 3.169801 4.920763 1.015197 2.684546 6.981601 6.366460 3.241384 6.984220 2.187066 2.053424 4.536575 4.524276 2.963911 7.813109 4.921173 4.306561 2.573534 4.592824 6.732145 8.049141 6.888895 6.756550 7.604746 6.020110 4.358027 5.392326 2.922512 8.109803 7.427475 8.779894 6.002216 5.099406 4.549322 4.548259 5.620667 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2912168 0.2729763 0.1499231 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. 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= 7.40D-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 -1.36703691e-01 6.52100342e-01 1.64601450e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.004392108 -0.015273867 -0.001162055 0.013337086 -0.004035678 -0.002561916 -0.010581495 0.013336580 0.003818580 0.000238807 -0.003433890 -0.000481768 0.005254569 0.003411496 -0.000685241 -0.004371020 0.010263149 0.002369632 0.007954941 -0.002646938 -0.001579610 0.003746409 0.000993514 0.000141944 0.003667769 -0.004663569 -0.005295725 -0.003114233 -0.003592989 -0.000198534 0.000531709 0.001158836 0.003134615 -0.004736055 0.001759983 0.001013290 0.003092930 0.001111224 -0.000197737 0.001857541 0.002532071 -0.000096787 0.000719349 -0.006031320 -0.001125732 -0.002177455 0.005032287 0.001165434 -0.002267312 -0.003250362 0.000446423 -0.003504383 -0.004113806 -0.000211576 -0.005521491 0.001050872 0.000941416 -0.002704897 -0.007970582 -0.001047592 0.006017285 0.011400819 0.001131900 0.000247140 0.001738391 0.000048416 0.001008959 -0.001431346 -0.000590413 -0.001905438 -0.000455224 0.000706691 0.000717001 0.000847514 -0.001321274 0.001444305 0.000035040 0.001309220 -0.001605246 0.001319879 -0.000226416 -0.000498158 0.002544604 0.000685945 0.002046020 -0.000208920 -0.000331148 0.000109273 0.001265848 0.000196856 -0.000690234 -0.000654118 0.002166621 -0.001605122 0.000780943 -0.001617433 0.001781366 -0.001363276 -0.000893311 -0.001028220 -0.001236395 -0.000067265 -0.001546088 0.000248382 0.000265161 -0.002286193 -0.000762560 -0.001120772 -0.001922697 -0.001185321 0.001382306 0.001477656 -0.001037759 -0.000387281 0.001207732 0.002516489 0.000275135 0.015273867 0.003747206 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.399226841219 -989.399227401267 -0.000000560048 -989.399227393034 0.000000008233 -989.399227409650 -0.000000016616 -989.399227409903 -0.000000000253 -989.399227409966 -0.000000000063 -989.399227410099 -0.000000000132 -989.399227410 7 9.853601253909e+02 -5.705008132051e+03 2.031543486885e+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) PT28666.100S Wed Mar 16 12:50:44 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 -0.333365 -0.064757 -0.320368 -0.194402 -0.260419 -0.282063 -0.615613 -0.380155 0.044585 1.093865 -0.122573 0.364905 0.452510 -0.162605 -0.572904 -0.694697 -0.493157 -0.424752 -0.178025 0.126965 -0.093168 0.147955 0.141890 0.171228 0.151132 0.135485 0.137326 0.418364 0.167399 0.118591 0.133791 0.158382 0.127751 0.130015 0.129166 0.155189 0.155311 0.154978 0.376239 -0.00000 -19.16901 -19.11198 -19.10168 -14.39860 -14.38450 -14.33903 -14.31483 -10.32676 -10.32060 -10.31947 -10.23829 -10.23664 -10.22665 -10.20801 -10.19651 -10.18973 -10.18921 -10.18578 -10.17067 -10.16381 -10.14867 -1.11800 -1.08547 -1.05273 -1.02270 -0.95077 -0.93458 -0.92458 -0.86650 -0.79788 -0.77076 -0.76756 -0.73872 -0.72889 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0.24541 0.25092 0.25449 0.25865 0.26446 0.26806 0.27169 0.27485 0.27597 0.27777 0.28035 0.28400 0.28947 0.29732 0.30191 0.30388 0.30848 0.31059 0.31373 0.31943 0.32182 0.32269 0.33120 0.33669 0.34128 0.34465 0.34836 0.34954 0.35387 0.35583 0.36031 0.36336 0.37530 0.38579 0.39196 0.39819 0.40443 0.40635 0.41599 0.41815 0.43186 0.43602 0.44296 0.44894 0.45205 0.45815 0.46751 0.47278 0.48260 0.48873 0.50397 0.50876 0.51132 0.51858 0.52356 0.52446 0.52506 0.53496 0.53886 0.54144 0.55243 0.56252 0.56542 0.57178 0.57836 0.58332 0.59282 0.59807 0.60283 0.61523 0.61702 0.62131 0.62726 0.63453 0.64216 0.64295 0.64522 0.65710 0.66103 0.66964 0.67160 0.67552 0.68887 0.69195 0.69346 0.70092 0.70883 0.71031 0.71319 0.71631 0.72324 0.73024 0.73257 0.74006 0.74600 0.75347 0.75748 0.76251 0.77086 0.77707 0.78071 0.79806 0.81121 0.81582 0.81805 0.83548 0.84210 0.84719 0.85523 0.87117 0.88062 0.88908 0.89730 0.90904 0.91428 0.92096 0.92465 0.93157 0.94619 0.95884 0.97111 0.97617 0.98676 0.99387 0.99770 1.00918 1.01673 1.01979 1.02546 1.03021 1.04517 1.05938 1.06770 1.07120 1.07882 1.08254 1.08797 1.10391 1.10733 1.11645 1.12237 1.13303 1.13922 1.14713 1.15562 1.16131 1.16611 1.18098 1.19347 1.19365 1.21941 1.22258 1.25654 1.26357 1.27512 1.29436 1.30889 1.31568 1.33051 1.33931 1.35493 1.36207 1.37342 1.37944 1.38997 1.39829 1.41504 1.42856 1.43371 1.45828 1.46608 1.48997 1.49642 1.51192 1.51802 1.52606 1.53479 1.53951 1.54386 1.54556 1.55480 1.55639 1.56405 1.57346 1.57589 1.58633 1.59761 1.60297 1.61003 1.61828 1.62215 1.62677 1.63796 1.65419 1.65897 1.66584 1.67853 1.68220 1.69014 1.69147 1.69839 1.70407 1.71793 1.72597 1.73342 1.73846 1.74382 1.74725 1.75477 1.76732 1.78387 1.79131 1.80936 1.82299 1.82921 1.84580 1.85448 1.86959 1.87135 1.87239 1.88542 1.89109 1.89491 1.89971 1.91881 1.92671 1.94318 1.94819 1.96000 1.96458 1.98682 2.00400 2.00946 2.01544 2.02687 2.05047 2.05645 2.09033 2.10401 2.10484 2.12296 2.13149 2.13591 2.14384 2.17228 2.17885 2.19321 2.19649 2.20269 2.21435 2.23715 2.26758 2.27518 2.28172 2.31056 2.32235 2.33033 2.34703 2.35941 2.38249 2.38607 2.39503 2.41848 2.42137 2.43253 2.43752 2.46658 2.47767 2.48694 2.49460 2.51302 2.51705 2.52459 2.53995 2.54321 2.54699 2.55808 2.56014 2.57135 2.59871 2.60764 2.61754 2.62366 2.64777 2.65338 2.66617 2.67490 2.67763 2.69156 2.70357 2.71240 2.71493 2.72011 2.72785 2.73057 2.74867 2.75623 2.77505 2.78324 2.79638 2.80957 2.81298 2.81829 2.82393 2.83457 2.84358 2.85678 2.86147 2.86708 2.87000 2.88473 2.88946 2.90076 2.90569 2.91371 2.92346 2.92847 2.95075 2.95668 2.96402 2.98829 3.00411 3.01056 3.03435 3.04405 3.05836 3.07139 3.11087 3.11880 3.14174 3.20468 3.21753 3.25116 3.28146 3.30860 3.32274 3.35771 3.36428 3.37072 3.38593 3.41572 3.43881 3.46491 3.49244 3.52618 3.54724 3.56977 3.61402 3.63846 3.65314 3.67024 3.71336 3.75905 3.76948 3.79582 3.80385 3.82378 3.82630 3.85613 3.86886 3.87630 3.89483 3.90106 3.92321 3.93751 3.96608 3.97518 4.03030 4.05208 4.06321 4.08387 4.11990 4.12846 4.21477 4.23461 4.34994 4.46817 4.70356 4.78145 4.83650 4.89084 4.95155 4.97834 5.04515 5.09259 5.10196 5.18342 5.27562 5.33990 5.35651 5.44335 5.71375 5.84358 5.89671 23.61656 23.82230 23.84396 23.86957 23.88478 23.91013 23.92052 23.93950 23.94819 23.96112 23.99824 24.05738 24.09278 24.18120 35.52134 35.64221 35.69763 35.72960 49.92570 50.01095 50.06497 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 -0.326726 -0.082494 -0.319340 -0.166991 -0.278648 -0.289672 -0.587408 -0.365852 0.035656 1.057775 -0.106685 0.360306 0.406533 -0.154494 -0.535413 -0.678240 -0.513855 -0.443991 -0.176577 0.125544 -0.083328 0.148357 0.141299 0.169444 0.152441 0.135170 0.138741 0.411464 0.169745 0.120761 0.133823 0.164931 0.126754 0.132246 0.131171 0.156725 0.156861 0.156029 0.377937 -0.00000 -2.43879719e-01 5.87375175e-01 1.66191276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6199 1.4930 0.4224 1.6708 -110.6244 -122.4578 -127.1464 6.4217 -2.3525 -1.1321 9.4518 -2.3816 -7.0702 6.4217 -2.3525 -1.1321 -20.8960 93.9920 -4.0383 6.6066 -6.5752 3.3292 14.2171 17.8535 1.6257 2.7003 -4616.0193 -3886.7200 -449.8189 24.1155 -107.6514 241.3409 8.4420 -4.8274 12.3501 -1526.0189 -933.1419 -814.6951 5.6758 17.5161 -25.5216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.3992274 7.319E-9 4.393E-6 9.0708789,-3.8703271,-5.2005518,-0.1566304,-2.1085257,-0.1125998 C01 [X(C14H18N4O3)] 0.0178526 0.6420924 0.1396604 0.000002221 -0.000004766 -0.000006216 -0.000001726 -0.000004346 0.000001229 0.000009975 -0.000013830 -0.000001515 0.000003730 -0.000002851 -0.000011407 -0.000002214 -0.000009754 0.000023465 0.000009460 -0.000006044 0.000003689 -0.000004189 0.000003875 0.000002919 -0.000006545 -0.000001995 -0.000001198 0.000000186 0.000003865 -0.000001735 0.000004902 0.000000270 0.000003679 -0.000000038 0.000001836 -0.000002504 -0.000000389 0.000001854 -0.000001532 -0.000002432 0.000001440 0.000000271 -0.000001669 0.000014276 0.000007964 -0.000004697 -0.000000222 -0.000000669 -0.000000262 0.000000376 0.000000219 -0.000000621 0.000001521 -0.000000689 0.000003363 -0.000000891 -0.000001454 -0.000000237 0.000000667 -0.000000891 -0.000012141 0.000006418 -0.000001546 0.000000919 0.000007829 0.000001877 -0.000000826 0.000000059 -0.000000311 0.000001594 -0.000000340 0.000000258 -0.000000046 -0.000000084 -0.000000423 0.000002794 0.000000725 0.000000795 0.000000422 -0.000000550 0.000000986 -0.000000399 -0.000000187 0.000000847 -0.000000396 0.000001642 -0.000011826 -0.000001057 -0.000000075 -0.000000649 -0.000001232 -0.000000760 -0.000000720 -0.000000173 -0.000000771 0.000000240 0.000000720 -0.000000258 0.000000894 0.000000036 0.000000203 0.000000741 0.000000349 -0.000000232 -0.000001062 0.000000040 0.000000584 -0.000000925 0.000001636 -0.000000695 0.000000275 0.000001055 -0.000000639 -0.000000136 0.000000369 0.000001151 0.000000919 -0.000002482 0.000000701 -0.000003858 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 CONF2 gas EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization benomyl CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas/CONF2/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 1.2176 1.348 1.4366 1.2293 1.4159 1.3939 1.4499 1.4594 1.3426 1.023 1.3895 1.3584 1.0152 1.3117 1.3686 1.536 1.5351 1.0962 1.0971 1.0896 1.0938 1.4029 1.3913 1.5327 1.0955 1.0959 1.3875 1.3966 1.0779 1.3945 1.083 1.0935 1.092 1.0954 1.3988 1.0835 1.0834 1.0916 1.0916 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6526 108.4731 123.3884 128.1316 121.9771 120.4579 117.1642 110.687 130.2287 119.0842 118.486 114.7161 108.5788 107.6928 109.4276 109.5896 106.5092 112.5261 107.7321 107.9128 111.1736 109.7057 107.6104 106.6811 132.7085 120.6101 114.1145 108.1495 109.1893 109.5295 109.5512 105.9831 106.9766 130.7634 122.26 107.1821 123.5879 129.2299 118.7407 126.4923 114.7652 117.2559 120.6935 122.0505 117.1205 121.1492 121.7303 110.7961 111.3841 110.9693 107.4366 107.6415 108.4591 121.8575 118.7408 119.4017 120.896 119.39 119.714 122.104 109.9567 127.9392 110.6939 110.6949 105.3356 109.0008 110.543 110.5448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0485 179.9467 -60.4835 60.4967 -179.9921 0.0942 179.8969 179.205 -0.9923 -0.0688 179.8421 -179.125 0.7859 -1.9764 177.5696 176.9515 -3.5025 -104.6567 18.2417 134.1653 67.8684 -169.2332 -53.3096 -4.4269 176.0682 -177.186 3.3091 0.0423 -179.8595 -179.8547 0.2435 0.0166 -179.8876 179.9265 0.0224 -179.7998 0.0903 179.8578 -0.1473 61.6245 -59.3224 -178.2276 -61.1276 177.9254 59.0203 -176.0824 62.9707 -55.9345 63.9842 -173.8639 -58.9723 -173.7221 -51.5702 63.3214 -57.2759 64.876 179.7676 -0.0825 179.8295 -179.9141 -0.0021 -179.7795 0.3227 0.0009 -179.8968 175.2788 -65.1868 55.7589 53.8872 173.4216 -65.6327 -61.9617 57.5727 178.5184 179.9001 -0.0848 0.0111 -179.9737 -0.0094 -179.9769 179.8869 -0.0806 -0.0194 179.9824 179.9654 -0.0329 0.0192 -179.9826 179.9865 -0.0153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00147 0.00247 0.00275 0.00314 0.00396 0.00447 0.00500 0.00708 0.01017 0.01228 0.01347 0.01577 0.01656 0.01716 0.01826 0.01930 0.02027 0.02409 0.02727 0.02962 0.02977 0.03431 0.03465 0.03824 0.03863 0.04021 0.04087 0.04389 0.04582 0.04747 0.04931 0.05575 0.06029 0.07168 0.07348 0.08324 0.08334 0.08462 0.09597 0.10432 0.10872 0.10984 0.11528 0.12008 0.12047 0.12187 0.12247 0.12478 0.12835 0.13769 0.14279 0.16291 0.16420 0.17564 0.18678 0.18760 0.19335 0.19348 0.20665 0.21791 0.21997 0.22356 0.23118 0.23448 0.23896 0.24570 0.24675 0.25088 0.27117 0.27584 0.28263 0.29315 0.31362 0.31965 0.32257 0.32450 0.32723 0.32853 0.32892 0.33045 0.33296 0.33504 0.33566 0.33790 0.34166 0.34504 0.35147 0.35526 0.35656 0.35933 0.36045 0.36815 0.37502 0.38340 0.39362 0.39449 0.40718 0.41094 0.42058 0.44935 0.46071 0.46571 0.48693 0.50491 0.50802 0.51860 0.54691 0.75528 0.80925 0.84082 0.90956 Angle between quadratic step and forces= 71.60 degrees. 1 2 0.00148044 0.00000088 0.00000040 0.00000008 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 2.30102 2.54738 2.71483 2.32295 2.67572 2.63413 2.73998 2.75793 2.53708 1.93311 2.62571 2.56700 1.91844 2.47878 2.58624 2.90266 2.90088 2.07159 2.07328 2.05906 2.06706 2.65103 2.62925 2.89644 2.07023 2.07100 2.62193 2.63924 2.03695 2.63528 2.04664 2.06645 2.06352 2.07009 2.64329 2.04748 2.04742 2.06289 2.06289 2.05641 2.01852 1.89321 2.15353 2.23632 2.12890 2.10239 2.04490 1.93185 2.27292 2.07841 2.06797 2.00217 1.89506 1.87959 1.90987 1.91270 1.85894 1.96395 1.88028 1.88343 1.94035 1.91473 1.87816 1.86194 2.31620 2.10504 1.99167 1.88756 1.90571 1.91165 1.91203 1.84975 1.86709 2.28225 2.13384 1.87068 2.15702 2.25549 2.07242 2.20771 2.00303 2.04650 2.10650 2.13018 2.04414 2.11445 2.12459 1.93376 1.94402 1.93678 1.87512 1.87870 1.89297 2.12681 2.07242 2.08395 2.11003 2.08375 2.08940 2.13112 1.91911 2.23296 1.93197 1.93199 1.83845 1.90242 1.92934 1.92937 -0.00085 3.14066 -1.05564 1.05587 -3.14145 0.00164 3.13979 3.12772 -0.01732 -0.00120 3.13884 -3.12632 0.01372 -0.03449 3.09917 3.08839 -0.06113 -1.82660 0.31838 2.34163 1.18453 -2.95368 -0.93043 -0.07726 3.07297 -3.09248 0.05775 0.00074 -3.13914 -3.13906 0.00425 0.00029 -3.13963 3.14031 0.00039 -3.13810 0.00158 3.13911 -0.00257 1.07555 -1.03537 -3.11066 -1.06688 3.10538 1.03010 -3.07322 1.09905 -0.97624 1.11673 -3.03450 -1.02926 -3.03202 -0.90007 1.10517 -0.99965 1.13230 3.13754 -0.00144 3.13862 -3.14009 -0.00004 -3.13774 0.00563 0.00002 -3.13979 3.05919 -1.13772 0.97318 0.94051 3.02678 -1.14551 -1.08144 1.00483 3.11573 3.13985 -0.00148 0.00019 -3.14113 -0.00016 -3.14119 3.13962 -0.00141 -0.00034 3.14129 3.14099 -0.00057 0.00033 -3.14129 3.14136 -0.00027 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 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0.00212 0.00109 0.00099 -0.00107 -0.00116 0.00004 -0.00001 -0.00032 -0.00037 -0.00004 -0.00005 0.00027 0.00026 -0.00008 -0.00006 -0.00009 -0.00006 0.00011 0.00009 0.00009 0.00012 0.00010 0.00009 0.00013 0.00011 0.00010 0.00019 0.00017 0.00020 0.00016 0.00015 0.00017 0.00016 0.00015 0.00017 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00006 -0.00002 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 2.30104 2.54739 2.71486 2.32293 2.67572 2.63413 2.73994 2.75792 2.53705 1.93310 2.62570 2.56698 1.91844 2.47878 2.58624 2.90263 2.90087 2.07159 2.07329 2.05907 2.06706 2.65103 2.62926 2.89643 2.07024 2.07099 2.62193 2.63923 2.03695 2.63528 2.04664 2.06645 2.06351 2.07009 2.64329 2.04748 2.04742 2.06289 2.06289 2.05641 2.01853 1.89321 2.15353 2.23632 2.12895 2.10249 2.04498 1.93186 2.27290 2.07843 2.06797 2.00218 1.89503 1.87961 1.90988 1.91270 1.85893 1.96397 1.88030 1.88341 1.94033 1.91471 1.87817 1.86194 2.31621 2.10503 1.99167 1.88757 1.90572 1.91164 1.91203 1.84977 1.86709 2.28225 2.13385 1.87068 2.15703 2.25548 2.07244 2.20767 2.00305 2.04651 2.10650 2.13017 2.04414 2.11446 2.12458 1.93376 1.94401 1.93678 1.87512 1.87869 1.89299 2.12682 2.07241 2.08396 2.11003 2.08374 2.08941 2.13112 1.91911 2.23295 1.93197 1.93199 1.83845 1.90244 1.92933 1.92937 -0.00085 3.14068 -1.05572 1.05580 -3.14153 0.00164 3.13979 3.12763 -0.01741 -0.00118 3.13887 -3.12620 0.01385 -0.03352 3.10023 3.08925 -0.06018 -1.82673 0.31825 2.34152 1.18662 -2.95158 -0.92831 -0.07617 3.07396 -3.09355 0.05659 0.00078 -3.13915 -3.13938 0.00388 0.00025 -3.13968 3.14058 0.00065 -3.13817 0.00152 3.13902 -0.00263 1.07567 -1.03528 -3.11057 -1.06675 3.10548 1.03019 -3.07308 1.09915 -0.97614 1.11693 -3.03432 -1.02906 -3.03186 -0.89992 1.10534 -0.99949 1.13244 3.13770 -0.00146 3.13864 -3.14012 -0.00001 -3.13777 0.00557 -0.00001 -3.13985 3.05918 -1.13775 0.97316 0.94050 3.02676 -1.14551 -1.08146 1.00480 3.11572 3.13989 -0.00144 0.00018 -3.14115 -0.00015 -3.14120 3.13967 -0.00137 -0.00033 3.14130 3.14099 -0.00057 0.00033 -3.14130 3.14137 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.006119 0.001480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.468389e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1698.7428729274 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 -0.0375805615 0.000000 6.275237 0.000000 6.325212 2.255997 0.000000 2.298447 4.608447 4.149769 0.000000 2.286831 4.341720 5.041235 2.352803 0.000000 4.489736 4.156943 2.658825 2.215167 4.186678 0.000000 4.218288 2.224748 2.335114 2.384668 2.707252 2.412387 0.000000 3.790218 5.528399 6.778693 4.579947 2.491373 6.331317 4.586643 0.000000 2.852668 5.270852 6.335163 3.732554 1.459436 5.643118 4.017458 1.536020 0.000000 2.817238 5.724323 4.773100 1.415928 3.681915 2.244308 3.539537 5.800668 4.964802 0.000000 3.631012 6.163540 7.055095 4.538056 3.076713 6.279755 4.965711 1.535080 2.586044 5.530164 0.000000 4.168175 5.488040 4.033928 2.261244 4.592584 1.389466 3.541141 6.756569 5.992803 1.402864 6.515597 0.000000 3.614915 3.446709 2.756083 1.393921 2.876524 1.358396 1.311715 5.035076 4.329371 2.280050 5.140187 2.260394 0.000000 1.217649 5.059493 5.185885 1.449935 1.342564 3.630928 3.015291 3.426251 2.451068 2.523242 3.501718 3.656665 2.557588 0.000000 2.881665 7.082797 6.152127 2.571595 4.484163 3.566227 4.874732 6.396573 5.544790 1.391339 5.965902 2.427261 3.652923 3.163212 0.000000 5.241958 6.674542 4.946744 3.591780 5.942287 2.524517 4.863399 8.071100 7.314361 2.443551 7.719768 1.387466 3.618336 4.918732 2.852002 0.000000 3.458665 7.482339 8.179024 5.021175 3.797928 6.986240 6.020277 2.574550 3.170405 5.757853 1.532729 6.933365 5.937247 3.842513 5.833916 8.017901 0.000000 4.262081 8.026190 6.769735 3.762382 5.841352 4.111527 5.887729 7.760980 6.938506 2.380377 7.248486 2.745486 4.592540 4.538455 1.396623 2.429916 7.073981 0.000000 5.255521 7.858919 6.272720 4.158712 6.453774 3.721281 5.889672 8.497081 7.706021 2.772519 8.024216 2.373572 4.586034 5.255089 2.443217 1.394531 8.058706 1.398768 0.000000 5.578627 1.348016 1.229254 3.615564 4.007708 2.827562 1.368580 5.641719 5.215710 4.561823 6.054703 4.183054 2.303478 4.381316 5.946831 5.335225 7.231912 6.791781 6.544312 0.000000 7.690661 1.436627 2.635491 5.917230 5.777292 5.092824 3.550073 6.834473 6.663836 6.919009 7.459797 6.477041 4.653038 6.473984 8.302588 7.524995 8.831339 9.134531 8.803945 2.357498 0.000000 4.486765 4.767657 6.242541 4.770939 2.742158 6.218731 4.221371 1.096238 2.152690 6.083688 2.162792 6.852830 4.917674 3.858077 6.872827 8.200552 3.504482 8.207341 8.790320 5.077210 5.985368 0.000000 4.533467 6.390474 7.788278 5.583898 3.408720 7.394572 5.601869 1.097132 2.141816 6.779266 2.165528 7.792661 6.085108 4.336774 7.279004 9.099747 2.803326 8.654623 9.466739 6.621696 7.646844 1.757552 0.000000 2.438544 6.242758 7.109038 3.960040 2.070229 6.064899 4.775052 2.180742 1.089607 4.987499 2.853658 6.179436 4.838282 2.527934 5.297834 7.417480 2.867322 6.685903 7.615227 6.055127 7.655685 3.068461 2.506162 0.000000 3.697971 5.200921 6.506462 4.368050 2.075677 6.116394 4.275404 2.165387 1.093838 5.649893 3.515853 6.589535 4.782289 3.211904 6.301329 7.931307 4.138372 7.682252 8.395387 5.339758 6.527440 2.473798 2.440706 1.762072 0.000000 4.698989 6.515740 7.521912 5.433073 4.018097 6.984962 5.595923 2.145770 3.501749 6.415436 1.095521 7.299488 5.883478 4.518715 6.887485 8.481116 2.161497 8.118024 8.831493 6.536226 7.703212 2.415889 2.504938 3.859035 4.299882 0.000000 3.247398 5.583111 6.208453 3.730888 2.750339 5.325431 4.219797 2.159502 2.822850 4.671207 1.095924 5.560563 4.272789 2.953622 5.205196 6.744434 2.162075 6.438550 7.109593 5.302581 6.879154 2.507284 3.066132 3.184475 3.819032 1.749971 0.000000 3.160090 3.319656 4.171398 2.451720 1.022957 3.786547 1.860624 2.904228 2.165630 3.867441 3.571508 4.488910 2.428543 2.025571 4.909905 5.875401 4.561340 6.187016 6.592856 3.066956 4.754741 2.752555 3.862970 2.998018 2.473987 4.346197 3.124935 0.000000 2.293657 7.511587 6.860563 2.904157 4.304982 4.394772 5.288696 5.992260 5.128950 2.151458 5.538803 3.407177 4.198133 2.972305 1.077907 3.929889 5.174493 2.170300 3.427013 6.490607 8.815162 6.618654 6.771492 4.696251 5.923820 6.505926 4.930276 4.932925 0.000000 6.242614 6.820631 4.851486 4.414727 6.726326 2.857678 5.268996 8.858515 8.141621 3.425875 8.536067 2.156990 4.144807 5.811423 3.934992 1.083037 8.941738 3.419883 2.169404 5.475408 7.485769 8.886010 9.912061 8.331680 8.708716 9.239674 7.525847 6.528428 5.012856 0.000000 3.989645 8.083146 8.601733 5.448332 4.603701 7.287312 6.574082 3.515133 4.179026 5.995257 2.176049 7.125624 6.374046 4.449957 5.950858 8.094253 1.093517 7.066469 8.047198 7.747759 9.396110 4.319357 3.782873 3.888201 5.185727 2.469455 2.520466 5.313844 5.311839 9.007986 0.000000 2.557128 7.446993 7.974641 4.433996 3.401173 6.529567 5.765926 2.888754 2.916159 5.066863 2.182239 6.341929 5.520673 3.188887 5.012938 7.393141 1.091967 6.272659 7.340746 7.065331 8.848262 3.891845 3.226845 2.335045 3.909306 3.076109 2.500670 4.304672 4.261065 8.370610 1.761756 0.000000 4.238169 8.153269 9.040736 5.942238 4.450221 7.959167 6.829873 2.812280 3.501125 6.728945 2.179676 7.936969 6.848510 4.660609 6.769157 9.041031 1.095442 8.023134 9.058481 8.028229 9.489786 3.784602 2.595634 3.105835 4.287678 2.547439 3.078294 5.226953 6.034399 9.977429 1.766871 1.774789 0.000000 4.768881 9.065157 7.851985 4.683748 6.598643 5.193351 6.900211 8.385889 7.569012 3.362936 7.800080 3.828896 5.620916 5.263474 2.140032 3.404017 7.426328 1.083480 2.149076 7.850008 10.198800 8.929695 9.212225 7.183393 8.337024 8.672504 7.064016 7.049791 2.489887 4.308161 7.343382 6.581858 8.323283 0.000000 6.277795 8.800581 7.084420 5.240331 7.536643 4.643653 6.901158 9.560574 8.780130 3.855814 9.039752 3.360772 5.609790 6.329980 3.416102 2.145117 9.023330 2.152389 1.083447 7.467863 9.670025 9.858245 10.525852 8.661630 9.471006 9.824371 8.118910 7.669488 4.313865 2.495931 8.947617 8.304050 10.022764 2.467716 0.000000 8.071273 2.089005 2.631114 6.188972 6.256414 5.150336 3.913537 7.579910 7.222601 7.084020 8.251877 6.523520 4.883129 6.860769 8.465884 7.476863 9.555732 9.211156 8.787295 2.661830 1.091636 6.800371 8.397413 8.160455 7.024664 8.587490 7.646136 5.251460 9.042059 7.348769 10.147003 9.470862 10.229136 10.282033 9.603018 0.000000 8.054060 2.089018 2.630706 6.187718 6.267582 5.149179 3.914153 7.239316 7.209799 7.081464 7.669297 6.521272 4.882696 6.855296 8.463095 7.474662 9.062832 9.208392 8.784755 2.661939 1.091637 6.376194 8.100504 8.195073 7.208430 7.822652 7.003749 5.264429 9.038827 7.347003 9.515870 9.139779 9.782031 10.279076 9.600476 1.777445 0.000000 8.197198 2.018664 3.694325 6.624471 6.122955 6.045177 4.242558 6.861367 6.804066 7.734194 7.617828 7.413639 5.454247 6.991277 9.098504 8.520030 9.041841 10.013276 9.766447 3.233466 1.088203 5.925678 7.557326 7.844622 6.549284 7.775582 7.170864 5.113575 9.525852 8.531192 9.659749 9.139505 9.599306 11.062179 10.663423 1.791526 1.791546 0.000000 5.464036 3.909626 1.985075 3.169801 4.920763 1.015197 2.684546 6.981601 6.366460 3.241384 6.984220 2.187066 2.053424 4.536575 4.524276 2.963911 7.813109 4.921173 4.306561 2.573534 4.592824 6.732145 8.049141 6.888895 6.756550 7.604746 6.020110 4.358027 5.392326 2.922512 8.109803 7.427475 8.779894 6.002216 5.099406 4.549322 4.548259 5.620667 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2912168 0.2729763 0.1499231 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= 7.40D-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 -989.399227410020 -989.399227410 1 9.853601256126e+02 -5.705008136276e+03 2.031543490888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12071 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= 770000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.79% of shell-pairs survive, threshold= 0.20 IRatSp=75. 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= 2.73D+02 9.34D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 7.09D+01 1.64D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 6.17D-01 7.60D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 2.95D-03 3.88D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 7.22D-06 1.99D-04. 103 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.12D-08 7.64D-06. 37 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.41D-11 6.44D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 1.82D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 728 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.458 31.800 260.235 -14.316 4.345 131.537 351.526 39.498 379.696 -29.958 13.871 200.782 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28092.400S Wed Mar 16 13:49:28 2022 -19.16901 -19.11198 -19.10168 -14.39860 -14.38450 -14.33903 -14.31483 -10.32676 -10.32060 -10.31947 -10.23829 -10.23664 -10.22665 -10.20801 -10.19651 -10.18973 -10.18921 -10.18578 -10.17067 -10.16381 -10.14867 -1.11800 -1.08547 -1.05273 -1.02270 -0.95077 -0.93458 -0.92458 -0.86650 -0.79788 -0.77076 -0.76756 -0.73872 -0.72889 -0.69697 -0.66024 -0.65061 -0.63684 -0.59958 -0.59702 -0.57797 -0.55620 -0.55028 -0.54817 -0.52669 -0.51046 -0.49010 -0.48645 -0.48046 -0.47217 -0.46919 -0.46240 -0.45786 -0.44725 -0.43895 -0.43603 -0.42928 -0.41660 -0.39533 -0.39243 -0.38924 -0.38653 -0.37499 -0.37456 -0.37118 -0.34556 -0.33790 -0.33233 -0.33135 -0.32755 -0.31259 -0.30833 -0.29111 -0.27988 -0.27020 -0.25640 -0.23426 -0.04721 -0.02474 -0.00807 -0.00418 0.00447 0.00964 0.01646 0.02049 0.02238 0.02567 0.03768 0.04008 0.04102 0.04272 0.04652 0.05079 0.05262 0.06027 0.06123 0.06617 0.07037 0.07472 0.07615 0.07760 0.08022 0.08821 0.09358 0.09461 0.10444 0.10641 0.10857 0.11324 0.11545 0.12103 0.12312 0.12554 0.12836 0.13146 0.13376 0.14121 0.14528 0.14744 0.15011 0.15193 0.15241 0.15665 0.16090 0.16400 0.16860 0.17134 0.17266 0.17728 0.17985 0.18158 0.18562 0.18872 0.19228 0.19436 0.19577 0.19715 0.20171 0.20293 0.20704 0.21022 0.21336 0.21525 0.21820 0.22048 0.22388 0.22797 0.22859 0.23323 0.23525 0.23916 0.24298 0.24482 0.24541 0.25092 0.25449 0.25865 0.26446 0.26806 0.27169 0.27485 0.27597 0.27777 0.28035 0.28400 0.28947 0.29732 0.30191 0.30388 0.30848 0.31059 0.31373 0.31943 0.32182 0.32269 0.33120 0.33669 0.34128 0.34465 0.34836 0.34954 0.35387 0.35583 0.36031 0.36336 0.37530 0.38579 0.39196 0.39819 0.40443 0.40635 0.41599 0.41815 0.43186 0.43602 0.44296 0.44894 0.45205 0.45815 0.46751 0.47278 0.48260 0.48873 0.50397 0.50876 0.51132 0.51858 0.52356 0.52446 0.52506 0.53496 0.53886 0.54144 0.55243 0.56252 0.56542 0.57178 0.57836 0.58332 0.59282 0.59807 0.60283 0.61523 0.61702 0.62131 0.62726 0.63453 0.64216 0.64295 0.64522 0.65710 0.66103 0.66964 0.67160 0.67552 0.68887 0.69195 0.69346 0.70092 0.70883 0.71031 0.71319 0.71631 0.72324 0.73024 0.73257 0.74006 0.74600 0.75347 0.75748 0.76251 0.77086 0.77707 0.78071 0.79806 0.81121 0.81582 0.81805 0.83548 0.84210 0.84719 0.85523 0.87117 0.88062 0.88908 0.89730 0.90904 0.91428 0.92096 0.92465 0.93157 0.94619 0.95884 0.97111 0.97617 0.98676 0.99387 0.99770 1.00918 1.01673 1.01979 1.02546 1.03021 1.04517 1.05938 1.06770 1.07120 1.07882 1.08254 1.08797 1.10391 1.10733 1.11645 1.12237 1.13303 1.13922 1.14713 1.15562 1.16131 1.16611 1.18098 1.19347 1.19365 1.21941 1.22258 1.25654 1.26357 1.27512 1.29436 1.30889 1.31568 1.33051 1.33931 1.35493 1.36207 1.37342 1.37944 1.38997 1.39829 1.41504 1.42856 1.43371 1.45828 1.46608 1.48997 1.49642 1.51192 1.51802 1.52606 1.53479 1.53951 1.54386 1.54556 1.55480 1.55639 1.56405 1.57346 1.57589 1.58633 1.59761 1.60297 1.61003 1.61828 1.62215 1.62677 1.63796 1.65419 1.65897 1.66584 1.67853 1.68220 1.69014 1.69147 1.69839 1.70407 1.71793 1.72597 1.73342 1.73846 1.74382 1.74725 1.75477 1.76732 1.78387 1.79131 1.80936 1.82299 1.82921 1.84580 1.85448 1.86959 1.87135 1.87239 1.88542 1.89109 1.89491 1.89971 1.91881 1.92671 1.94318 1.94819 1.96000 1.96458 1.98682 2.00400 2.00946 2.01544 2.02687 2.05047 2.05645 2.09033 2.10401 2.10484 2.12296 2.13149 2.13591 2.14384 2.17228 2.17885 2.19321 2.19649 2.20269 2.21435 2.23715 2.26758 2.27518 2.28172 2.31056 2.32235 2.33033 2.34703 2.35941 2.38249 2.38607 2.39503 2.41848 2.42137 2.43253 2.43752 2.46658 2.47767 2.48694 2.49460 2.51302 2.51705 2.52459 2.53995 2.54321 2.54699 2.55808 2.56014 2.57135 2.59871 2.60764 2.61754 2.62366 2.64777 2.65338 2.66617 2.67490 2.67763 2.69156 2.70357 2.71240 2.71493 2.72011 2.72785 2.73057 2.74867 2.75623 2.77505 2.78324 2.79638 2.80957 2.81298 2.81829 2.82393 2.83457 2.84358 2.85678 2.86147 2.86708 2.87000 2.88473 2.88946 2.90076 2.90569 2.91371 2.92346 2.92847 2.95075 2.95668 2.96402 2.98829 3.00411 3.01056 3.03435 3.04405 3.05836 3.07139 3.11087 3.11880 3.14174 3.20468 3.21753 3.25116 3.28146 3.30860 3.32274 3.35771 3.36428 3.37072 3.38593 3.41572 3.43881 3.46491 3.49244 3.52618 3.54724 3.56977 3.61402 3.63846 3.65314 3.67024 3.71336 3.75905 3.76948 3.79582 3.80385 3.82378 3.82630 3.85613 3.86886 3.87630 3.89483 3.90106 3.92321 3.93751 3.96608 3.97518 4.03030 4.05208 4.06321 4.08387 4.11990 4.12846 4.21477 4.23461 4.34994 4.46817 4.70356 4.78145 4.83650 4.89084 4.95155 4.97834 5.04515 5.09259 5.10196 5.18342 5.27562 5.33990 5.35651 5.44335 5.71375 5.84358 5.89671 23.61656 23.82230 23.84396 23.86957 23.88478 23.91013 23.92052 23.93950 23.94819 23.96112 23.99824 24.05738 24.09278 24.18120 35.52134 35.64221 35.69763 35.72960 49.92570 50.01095 50.06497 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 -0.326726 -0.082495 -0.319340 -0.166991 -0.278648 -0.289672 -0.587408 -0.365852 0.035656 1.057776 -0.106685 0.360307 0.406533 -0.154494 -0.535413 -0.678240 -0.513855 -0.443992 -0.176577 0.125544 -0.083328 0.148357 0.141299 0.169444 0.152441 0.135170 0.138741 0.411464 0.169745 0.120761 0.133823 0.164931 0.126754 0.132246 0.131171 0.156725 0.156861 0.156029 0.377937 -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 -0.326726 -0.082495 -0.319340 -0.166991 0.132817 0.088265 -0.587408 -0.076196 0.357541 1.057776 0.167225 0.360307 0.406533 -0.154494 -0.365668 -0.557479 -0.088347 -0.311745 -0.045406 0.125544 0.386287 -0.00000 -2.43880598e-01 5.87378669e-01 1.66190232e-01 2.50457906e+02 3.18003766e+01 2.60234792e+02 -1.43162197e+01 4.34461422e+00 1.31536917e+02 -1.6075 -0.0005 -0.0001 0.0004 1.2467 2.6362 16.4948 33.2805 52.0290 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 16.4922 33.2802 52.0289 64.2694 75.5083 80.6172 90.8454 108.1476 131.5519 139.1641 158.8993 186.9389 219.1278 239.9672 264.3608 271.0974 288.0024 306.3574 323.9997 349.4044 364.0685 401.5514 414.7061 417.9809 432.4039 526.3529 556.2431 574.8126 634.3597 652.6588 667.7569 709.7080 735.2875 743.8937 751.3462 756.0114 760.7231 772.3573 781.6367 804.9629 805.9327 830.3212 866.7526 876.5454 893.7872 937.3508 952.4310 960.1644 978.7112 991.4550 1001.5243 1032.8644 1047.3606 1083.3151 1106.5672 1130.5355 1135.5379 1154.2073 1161.2640 1175.0387 1188.1619 1209.0647 1215.6693 1238.4715 1265.2698 1270.6219 1285.2016 1294.1587 1329.3922 1337.9115 1357.7207 1369.9291 1391.0593 1398.1770 1403.4023 1414.7004 1422.3358 1474.8253 1483.0451 1484.1487 1495.8621 1496.8722 1498.8783 1499.3124 1504.4372 1511.1764 1522.7242 1614.1257 1638.1986 1646.0056 1664.6470 1686.4608 1775.9609 3005.0963 3015.6765 3016.6339 3040.4844 3040.7883 3043.3923 3049.3573 3077.4304 3104.3858 3111.3369 3118.5220 3147.9097 3172.6265 3185.5290 3196.3828 3253.9926 3354.6040 3535.4244 3.8192 4.6708 4.8113 3.6372 5.2895 4.2375 4.5868 3.9420 2.6103 2.8674 1.4720 1.8674 5.5221 3.7167 2.5887 5.1811 2.3026 4.0782 4.3095 6.5507 3.3159 4.7114 2.5558 6.1380 3.3008 2.3581 6.5309 4.0395 6.2856 6.5260 1.1261 3.7586 4.9306 2.7582 2.4011 2.0535 1.8344 2.0785 2.5493 5.8419 2.9539 3.3587 1.3602 1.5833 3.9847 2.3802 1.3506 3.9974 3.8813 1.2734 1.6481 2.7854 2.2377 2.8530 3.3207 1.8175 2.3775 2.1700 2.8197 1.2768 1.1380 1.5835 2.0231 2.4355 1.2900 2.2493 1.4387 3.3372 2.4725 1.2130 3.4995 1.3481 1.4783 3.4674 1.3226 5.8486 1.2548 1.2303 1.0816 1.0437 1.0665 1.1648 1.0700 2.1823 1.0777 2.8287 1.0516 1.6051 6.8864 7.5027 6.5418 8.5078 10.2496 1.0609 1.0633 1.0413 1.0972 1.0302 1.0739 1.0958 1.0994 1.1002 1.1069 1.0960 1.1059 1.0868 1.0914 1.0966 1.0934 1.0833 1.0818 0.0006 0.0030 0.0077 0.0089 0.0178 0.0162 0.0223 0.0272 0.0266 0.0327 0.0219 0.0384 0.1562 0.1261 0.1066 0.2244 0.1125 0.2255 0.2665 0.4712 0.2590 0.4476 0.2590 0.6318 0.3636 0.3849 1.1906 0.7864 1.4903 1.6378 0.2958 1.1154 1.5706 0.8993 0.7986 0.6915 0.6255 0.7305 0.9177 2.2302 1.1304 1.3643 0.6021 0.7168 1.8755 1.2321 0.7218 2.1713 2.1904 0.7375 0.9740 1.7508 1.4462 1.9727 2.3957 1.3686 1.8063 1.7032 2.2403 1.0387 0.9466 1.3639 1.7616 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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 -989.3992274 5.085E-9 4.393E-6 0.3185745 0.3383046 -989.0609228 -989.0599786 -989.130841 9.0708574,-3.8703192,-5.2005382,-0.1566551,-2.1085229,-0.1126014 C01 [X(C14H18N4O3)] 0.0178532 0.6420959 0.1396592 -0.8531944 -0.0547926 0.0022998 -0.1748632 -1.2418292 -0.055205 0.0108029 -0.0780679 -0.3828646 -1.6652131 -0.9948686 0.0718377 -0.6622834 -1.1214509 -0.0126944 0.1065029 0.0222998 -0.3069956 -0.8055774 0.2581698 0.1058549 -0.1215454 -1.3594685 -0.1150206 0.0486062 -0.2080777 -0.398369 -1.1518161 0.3355732 0.1557337 0.1635581 -1.5303674 -0.1680451 0.187306 -0.2773235 -0.1362356 -1.3450343 0.2714896 0.0605028 0.1890296 -0.7080423 -0.0097772 0.1940701 -0.0125027 -0.4299528 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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 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1698.7428729274 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 -0.0375805615 0.000000 6.275237 0.000000 6.325212 2.255997 0.000000 2.298447 4.608447 4.149769 0.000000 2.286831 4.341720 5.041235 2.352803 0.000000 4.489736 4.156943 2.658825 2.215167 4.186678 0.000000 4.218288 2.224748 2.335114 2.384668 2.707252 2.412387 0.000000 3.790218 5.528399 6.778693 4.579947 2.491373 6.331317 4.586643 0.000000 2.852668 5.270852 6.335163 3.732554 1.459436 5.643118 4.017458 1.536020 0.000000 2.817238 5.724323 4.773100 1.415928 3.681915 2.244308 3.539537 5.800668 4.964802 0.000000 3.631012 6.163540 7.055095 4.538056 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7.467863 9.670025 9.858245 10.525852 8.661630 9.471006 9.824371 8.118910 7.669488 4.313865 2.495931 8.947617 8.304050 10.022764 2.467716 0.000000 8.071273 2.089005 2.631114 6.188972 6.256414 5.150336 3.913537 7.579910 7.222601 7.084020 8.251877 6.523520 4.883129 6.860769 8.465884 7.476863 9.555732 9.211156 8.787295 2.661830 1.091636 6.800371 8.397413 8.160455 7.024664 8.587490 7.646136 5.251460 9.042059 7.348769 10.147003 9.470862 10.229136 10.282033 9.603018 0.000000 8.054060 2.089018 2.630706 6.187718 6.267582 5.149179 3.914153 7.239316 7.209799 7.081464 7.669297 6.521272 4.882696 6.855296 8.463095 7.474662 9.062832 9.208392 8.784755 2.661939 1.091637 6.376194 8.100504 8.195073 7.208430 7.822652 7.003749 5.264429 9.038827 7.347003 9.515870 9.139779 9.782031 10.279076 9.600476 1.777445 0.000000 8.197198 2.018664 3.694325 6.624471 6.122955 6.045177 4.242558 6.861367 6.804066 7.734194 7.617828 7.413639 5.454247 6.991277 9.098504 8.520030 9.041841 10.013276 9.766447 3.233466 1.088203 5.925678 7.557326 7.844622 6.549284 7.775582 7.170864 5.113575 9.525852 8.531192 9.659749 9.139505 9.599306 11.062179 10.663423 1.791526 1.791546 0.000000 5.464036 3.909626 1.985075 3.169801 4.920763 1.015197 2.684546 6.981601 6.366460 3.241384 6.984220 2.187066 2.053424 4.536575 4.524276 2.963911 7.813109 4.921173 4.306561 2.573534 4.592824 6.732145 8.049141 6.888895 6.756550 7.604746 6.020110 4.358027 5.392326 2.922512 8.109803 7.427475 8.779894 6.002216 5.099406 4.549322 4.548259 5.620667 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2912168 0.2729763 0.1499231 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= 7.40D-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 -989.399227410091 -989.399227410 1 9.853601253750e+02 -5.705008131371e+03 2.031543486220e+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. PT186.900S Wed Mar 16 13:49:52 2022 -19.16901 -19.11198 -19.10168 -14.39860 -14.38450 -14.33903 -14.31483 -10.32676 -10.32060 -10.31947 -10.23829 -10.23664 -10.22665 -10.20801 -10.19651 -10.18973 -10.18921 -10.18578 -10.17067 -10.16381 -10.14867 -1.11800 -1.08547 -1.05273 -1.02270 -0.95077 -0.93458 -0.92458 -0.86650 -0.79788 -0.77076 -0.76756 -0.73872 -0.72889 -0.69697 -0.66024 -0.65061 -0.63684 -0.59958 -0.59702 -0.57797 -0.55620 -0.55028 -0.54817 -0.52669 -0.51046 -0.49010 -0.48645 -0.48046 -0.47217 -0.46919 -0.46240 -0.45786 -0.44725 -0.43895 -0.43603 -0.42928 -0.41660 -0.39533 -0.39243 -0.38924 -0.38653 -0.37499 -0.37456 -0.37118 -0.34556 -0.33790 -0.33233 -0.33135 -0.32755 -0.31259 -0.30833 -0.29111 -0.27988 -0.27020 -0.25640 -0.23426 -0.04721 -0.02474 -0.00807 -0.00418 0.00447 0.00964 0.01646 0.02049 0.02238 0.02567 0.03768 0.04008 0.04102 0.04272 0.04652 0.05079 0.05262 0.06027 0.06123 0.06617 0.07037 0.07472 0.07615 0.07760 0.08022 0.08821 0.09358 0.09461 0.10444 0.10641 0.10857 0.11324 0.11545 0.12103 0.12312 0.12554 0.12836 0.13146 0.13376 0.14121 0.14528 0.14744 0.15011 0.15193 0.15241 0.15665 0.16090 0.16400 0.16860 0.17134 0.17266 0.17728 0.17985 0.18158 0.18562 0.18872 0.19228 0.19436 0.19577 0.19715 0.20171 0.20293 0.20704 0.21022 0.21336 0.21525 0.21820 0.22048 0.22388 0.22797 0.22859 0.23323 0.23525 0.23916 0.24298 0.24482 0.24541 0.25092 0.25449 0.25865 0.26446 0.26806 0.27169 0.27485 0.27597 0.27777 0.28035 0.28400 0.28947 0.29732 0.30191 0.30388 0.30848 0.31059 0.31373 0.31943 0.32182 0.32269 0.33120 0.33669 0.34128 0.34465 0.34836 0.34954 0.35387 0.35583 0.36031 0.36336 0.37530 0.38579 0.39196 0.39819 0.40443 0.40635 0.41599 0.41815 0.43186 0.43602 0.44296 0.44894 0.45205 0.45815 0.46751 0.47278 0.48260 0.48873 0.50397 0.50876 0.51132 0.51858 0.52356 0.52446 0.52506 0.53496 0.53886 0.54144 0.55243 0.56252 0.56542 0.57178 0.57836 0.58332 0.59282 0.59807 0.60283 0.61523 0.61702 0.62131 0.62726 0.63453 0.64216 0.64295 0.64522 0.65710 0.66103 0.66964 0.67160 0.67552 0.68887 0.69195 0.69345 0.70092 0.70883 0.71031 0.71319 0.71631 0.72324 0.73024 0.73257 0.74006 0.74600 0.75347 0.75748 0.76251 0.77086 0.77707 0.78071 0.79806 0.81121 0.81582 0.81805 0.83548 0.84210 0.84719 0.85523 0.87117 0.88062 0.88908 0.89730 0.90904 0.91428 0.92096 0.92465 0.93157 0.94619 0.95884 0.97111 0.97617 0.98676 0.99387 0.99770 1.00918 1.01673 1.01979 1.02546 1.03021 1.04517 1.05938 1.06770 1.07120 1.07882 1.08254 1.08797 1.10391 1.10733 1.11645 1.12237 1.13303 1.13922 1.14713 1.15562 1.16131 1.16611 1.18098 1.19347 1.19365 1.21941 1.22258 1.25654 1.26357 1.27512 1.29436 1.30889 1.31568 1.33051 1.33931 1.35493 1.36207 1.37342 1.37944 1.38997 1.39829 1.41504 1.42856 1.43371 1.45828 1.46608 1.48997 1.49642 1.51192 1.51802 1.52606 1.53479 1.53951 1.54386 1.54556 1.55480 1.55639 1.56405 1.57346 1.57589 1.58633 1.59761 1.60297 1.61003 1.61828 1.62215 1.62677 1.63796 1.65419 1.65897 1.66584 1.67853 1.68220 1.69014 1.69147 1.69839 1.70407 1.71793 1.72597 1.73342 1.73846 1.74382 1.74725 1.75477 1.76732 1.78387 1.79131 1.80936 1.82299 1.82921 1.84580 1.85448 1.86959 1.87135 1.87239 1.88542 1.89109 1.89491 1.89971 1.91881 1.92671 1.94318 1.94819 1.96000 1.96458 1.98682 2.00400 2.00946 2.01544 2.02687 2.05047 2.05645 2.09033 2.10401 2.10484 2.12296 2.13149 2.13591 2.14384 2.17228 2.17885 2.19321 2.19649 2.20269 2.21435 2.23715 2.26758 2.27518 2.28172 2.31056 2.32235 2.33033 2.34703 2.35941 2.38249 2.38607 2.39503 2.41848 2.42137 2.43253 2.43752 2.46658 2.47767 2.48694 2.49460 2.51302 2.51705 2.52459 2.53995 2.54321 2.54699 2.55808 2.56014 2.57135 2.59871 2.60764 2.61754 2.62366 2.64777 2.65338 2.66617 2.67490 2.67763 2.69156 2.70357 2.71240 2.71493 2.72011 2.72785 2.73057 2.74867 2.75623 2.77505 2.78324 2.79638 2.80957 2.81298 2.81829 2.82393 2.83457 2.84358 2.85678 2.86147 2.86708 2.87000 2.88473 2.88946 2.90076 2.90569 2.91371 2.92346 2.92847 2.95075 2.95668 2.96402 2.98829 3.00411 3.01056 3.03435 3.04405 3.05836 3.07139 3.11087 3.11880 3.14174 3.20468 3.21753 3.25116 3.28146 3.30860 3.32274 3.35771 3.36428 3.37072 3.38593 3.41572 3.43881 3.46491 3.49244 3.52618 3.54724 3.56977 3.61402 3.63846 3.65314 3.67024 3.71336 3.75905 3.76948 3.79582 3.80385 3.82378 3.82630 3.85613 3.86886 3.87630 3.89483 3.90106 3.92321 3.93751 3.96608 3.97518 4.03030 4.05208 4.06321 4.08387 4.11990 4.12846 4.21477 4.23461 4.34994 4.46817 4.70356 4.78145 4.83650 4.89084 4.95155 4.97834 5.04515 5.09259 5.10196 5.18342 5.27562 5.33990 5.35651 5.44335 5.71375 5.84358 5.89671 23.61656 23.82230 23.84396 23.86957 23.88478 23.91013 23.92052 23.93950 23.94819 23.96112 23.99824 24.05738 24.09278 24.18120 35.52134 35.64221 35.69763 35.72960 49.92570 50.01095 50.06497 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 -0.326725 -0.082494 -0.319340 -0.166991 -0.278648 -0.289672 -0.587408 -0.365852 0.035656 1.057775 -0.106685 0.360306 0.406533 -0.154494 -0.535413 -0.678241 -0.513855 -0.443990 -0.176576 0.125544 -0.083328 0.148357 0.141299 0.169444 0.152441 0.135170 0.138741 0.411464 0.169745 0.120761 0.133823 0.164931 0.126754 0.132246 0.131171 0.156725 0.156861 0.156029 0.377937 -0.00000 -0.6199 1.4929 0.4224 1.6708 -110.6244 -122.4578 -127.1464 6.4217 -2.3525 -1.1321 9.4518 -2.3816 -7.0702 6.4217 -2.3525 -1.1321 -20.8961 93.9919 -4.0383 6.6065 -6.5753 3.3292 14.2171 17.8535 1.6257 2.7003 -4616.0190 -3886.7198 -449.8189 24.1160 -107.6514 241.3412 8.4420 -4.8274 12.3501 -1526.0185 -933.1419 -814.6951 5.6758 17.5161 -25.5216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 16-Mar-2022 0 Wavefunction benomyl CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.3992274 RMSD=7.970e-09 Dipole=0.0178512,0.6420889,0.13966 Quadrupole=9.0708983,-3.8703336,-5.2005647,-0.1566038,-2.1085258,-0.1126015 PG=C01 [X(C14H18N4O3)] 0 -0.2185508673 -2.5449190132 -0.6608123278 0 2.4692627313 3.10829781 -0.2187805894 0 0.3348990613 3.6945134038 0.2175276002 0 -0.6195402014 -0.3108666845 -0.2987648423 0 1.5393515101 -1.0904684213 -0.8155704213 0 -1.4233141836 1.7007218771 0.1642960402 0 0.9437635725 1.4892346964 -0.2502215355 0 3.4720280061 -2.3143928867 0.1711971363 0 2.5709537671 -2.0950820965 -1.0532726409 0 -2.0139843523 -0.4488290242 -0.095433204 0 2.7429195678 -2.8267695466 1.4211333406 0 -2.5072175005 0.8319193915 0.1951382679 0 -0.2793173833 1.0304569643 -0.1310935075 0 0.2559918231 -1.4248547344 -0.6066380442 0 -2.8703865104 -1.5444454921 -0.140414264 0 -3.8507802666 1.0682701215 0.4481965688 0 2.1224277239 -4.2187208786 1.2576684426 0 -4.2234102648 -1.3095246147 0.1139374004 0 -4.7089391088 -0.030028603 0.4032541238 0 1.1606333099 2.8269476766 -0.0591653894 0 2.8346596637 4.486841919 -0.0455780682 0 3.9785171973 -1.370858019 0.4056098601 0 4.2561170076 -3.0264029049 -0.1150611739 0 2.0731787557 -3.0190339045 -1.3461479461 0 3.1759452124 -1.7618886385 -1.9014766659 0 3.4571949509 -2.8394464065 2.2516849456 0 1.9643733651 -2.1090455165 1.7036002326 0 1.7922128085 -0.1072648305 -0.6898185308 0 -2.4925964121 -2.5293793396 -0.3619176721 0 -4.2121779446 2.0647832739 0.6702823291 0 1.6911595679 -4.5647766353 2.2010832846 0 1.3222561969 -4.2131887872 0.5146430954 0 2.8769906554 -4.9505489296 0.9493574352 0 -4.9117283437 -2.1457899796 0.0855139309 0 -5.7656197714 0.1126339152 0.5954292467 0 2.3155858689 5.1174370849 -0.7698582038 0 2.5894407226 4.8272464895 0.9622228464 0 3.9098378071 4.5223932893 -0.2096355858 0 -1.3810452298 2.7022648566 0.3247634609 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benomyl CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1698.7428729274 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 -0.0375805615 0.000000 6.275237 0.000000 6.325212 2.255997 0.000000 2.298447 4.608447 4.149769 0.000000 2.286831 4.341720 5.041235 2.352803 0.000000 4.489736 4.156943 2.658825 2.215167 4.186678 0.000000 4.218288 2.224748 2.335114 2.384668 2.707252 2.412387 0.000000 3.790218 5.528399 6.778693 4.579947 2.491373 6.331317 4.586643 0.000000 2.852668 5.270852 6.335163 3.732554 1.459436 5.643118 4.017458 1.536020 0.000000 2.817238 5.724323 4.773100 1.415928 3.681915 2.244308 3.539537 5.800668 4.964802 0.000000 3.631012 6.163540 7.055095 4.538056 3.076713 6.279755 4.965711 1.535080 2.586044 5.530164 0.000000 4.168175 5.488040 4.033928 2.261244 4.592584 1.389466 3.541141 6.756569 5.992803 1.402864 6.515597 0.000000 3.614915 3.446709 2.756083 1.393921 2.876524 1.358396 1.311715 5.035076 4.329371 2.280050 5.140187 2.260394 0.000000 1.217649 5.059493 5.185885 1.449935 1.342564 3.630928 3.015291 3.426251 2.451068 2.523242 3.501718 3.656665 2.557588 0.000000 2.881665 7.082797 6.152127 2.571595 4.484163 3.566227 4.874732 6.396573 5.544790 1.391339 5.965902 2.427261 3.652923 3.163212 0.000000 5.241958 6.674542 4.946744 3.591780 5.942287 2.524517 4.863399 8.071100 7.314361 2.443551 7.719768 1.387466 3.618336 4.918732 2.852002 0.000000 3.458665 7.482339 8.179024 5.021175 3.797928 6.986240 6.020277 2.574550 3.170405 5.757853 1.532729 6.933365 5.937247 3.842513 5.833916 8.017901 0.000000 4.262081 8.026190 6.769735 3.762382 5.841352 4.111527 5.887729 7.760980 6.938506 2.380377 7.248486 2.745486 4.592540 4.538455 1.396623 2.429916 7.073981 0.000000 5.255521 7.858919 6.272720 4.158712 6.453774 3.721281 5.889672 8.497081 7.706021 2.772519 8.024216 2.373572 4.586034 5.255089 2.443217 1.394531 8.058706 1.398768 0.000000 5.578627 1.348016 1.229254 3.615564 4.007708 2.827562 1.368580 5.641719 5.215710 4.561823 6.054703 4.183054 2.303478 4.381316 5.946831 5.335225 7.231912 6.791781 6.544312 0.000000 7.690661 1.436627 2.635491 5.917230 5.777292 5.092824 3.550073 6.834473 6.663836 6.919009 7.459797 6.477041 4.653038 6.473984 8.302588 7.524995 8.831339 9.134531 8.803945 2.357498 0.000000 4.486765 4.767657 6.242541 4.770939 2.742158 6.218731 4.221371 1.096238 2.152690 6.083688 2.162792 6.852830 4.917674 3.858077 6.872827 8.200552 3.504482 8.207341 8.790320 5.077210 5.985368 0.000000 4.533467 6.390474 7.788278 5.583898 3.408720 7.394572 5.601869 1.097132 2.141816 6.779266 2.165528 7.792661 6.085108 4.336774 7.279004 9.099747 2.803326 8.654623 9.466739 6.621696 7.646844 1.757552 0.000000 2.438544 6.242758 7.109038 3.960040 2.070229 6.064899 4.775052 2.180742 1.089607 4.987499 2.853658 6.179436 4.838282 2.527934 5.297834 7.417480 2.867322 6.685903 7.615227 6.055127 7.655685 3.068461 2.506162 0.000000 3.697971 5.200921 6.506462 4.368050 2.075677 6.116394 4.275404 2.165387 1.093838 5.649893 3.515853 6.589535 4.782289 3.211904 6.301329 7.931307 4.138372 7.682252 8.395387 5.339758 6.527440 2.473798 2.440706 1.762072 0.000000 4.698989 6.515740 7.521912 5.433073 4.018097 6.984962 5.595923 2.145770 3.501749 6.415436 1.095521 7.299488 5.883478 4.518715 6.887485 8.481116 2.161497 8.118024 8.831493 6.536226 7.703212 2.415889 2.504938 3.859035 4.299882 0.000000 3.247398 5.583111 6.208453 3.730888 2.750339 5.325431 4.219797 2.159502 2.822850 4.671207 1.095924 5.560563 4.272789 2.953622 5.205196 6.744434 2.162075 6.438550 7.109593 5.302581 6.879154 2.507284 3.066132 3.184475 3.819032 1.749971 0.000000 3.160090 3.319656 4.171398 2.451720 1.022957 3.786547 1.860624 2.904228 2.165630 3.867441 3.571508 4.488910 2.428543 2.025571 4.909905 5.875401 4.561340 6.187016 6.592856 3.066956 4.754741 2.752555 3.862970 2.998018 2.473987 4.346197 3.124935 0.000000 2.293657 7.511587 6.860563 2.904157 4.304982 4.394772 5.288696 5.992260 5.128950 2.151458 5.538803 3.407177 4.198133 2.972305 1.077907 3.929889 5.174493 2.170300 3.427013 6.490607 8.815162 6.618654 6.771492 4.696251 5.923820 6.505926 4.930276 4.932925 0.000000 6.242614 6.820631 4.851486 4.414727 6.726326 2.857678 5.268996 8.858515 8.141621 3.425875 8.536067 2.156990 4.144807 5.811423 3.934992 1.083037 8.941738 3.419883 2.169404 5.475408 7.485769 8.886010 9.912061 8.331680 8.708716 9.239674 7.525847 6.528428 5.012856 0.000000 3.989645 8.083146 8.601733 5.448332 4.603701 7.287312 6.574082 3.515133 4.179026 5.995257 2.176049 7.125624 6.374046 4.449957 5.950858 8.094253 1.093517 7.066469 8.047198 7.747759 9.396110 4.319357 3.782873 3.888201 5.185727 2.469455 2.520466 5.313844 5.311839 9.007986 0.000000 2.557128 7.446993 7.974641 4.433996 3.401173 6.529567 5.765926 2.888754 2.916159 5.066863 2.182239 6.341929 5.520673 3.188887 5.012938 7.393141 1.091967 6.272659 7.340746 7.065331 8.848262 3.891845 3.226845 2.335045 3.909306 3.076109 2.500670 4.304672 4.261065 8.370610 1.761756 0.000000 4.238169 8.153269 9.040736 5.942238 4.450221 7.959167 6.829873 2.812280 3.501125 6.728945 2.179676 7.936969 6.848510 4.660609 6.769157 9.041031 1.095442 8.023134 9.058481 8.028229 9.489786 3.784602 2.595634 3.105835 4.287678 2.547439 3.078294 5.226953 6.034399 9.977429 1.766871 1.774789 0.000000 4.768881 9.065157 7.851985 4.683748 6.598643 5.193351 6.900211 8.385889 7.569012 3.362936 7.800080 3.828896 5.620916 5.263474 2.140032 3.404017 7.426328 1.083480 2.149076 7.850008 10.198800 8.929695 9.212225 7.183393 8.337024 8.672504 7.064016 7.049791 2.489887 4.308161 7.343382 6.581858 8.323283 0.000000 6.277795 8.800581 7.084420 5.240331 7.536643 4.643653 6.901158 9.560574 8.780130 3.855814 9.039752 3.360772 5.609790 6.329980 3.416102 2.145117 9.023330 2.152389 1.083447 7.467863 9.670025 9.858245 10.525852 8.661630 9.471006 9.824371 8.118910 7.669488 4.313865 2.495931 8.947617 8.304050 10.022764 2.467716 0.000000 8.071273 2.089005 2.631114 6.188972 6.256414 5.150336 3.913537 7.579910 7.222601 7.084020 8.251877 6.523520 4.883129 6.860769 8.465884 7.476863 9.555732 9.211156 8.787295 2.661830 1.091636 6.800371 8.397413 8.160455 7.024664 8.587490 7.646136 5.251460 9.042059 7.348769 10.147003 9.470862 10.229136 10.282033 9.603018 0.000000 8.054060 2.089018 2.630706 6.187718 6.267582 5.149179 3.914153 7.239316 7.209799 7.081464 7.669297 6.521272 4.882696 6.855296 8.463095 7.474662 9.062832 9.208392 8.784755 2.661939 1.091637 6.376194 8.100504 8.195073 7.208430 7.822652 7.003749 5.264429 9.038827 7.347003 9.515870 9.139779 9.782031 10.279076 9.600476 1.777445 0.000000 8.197198 2.018664 3.694325 6.624471 6.122955 6.045177 4.242558 6.861367 6.804066 7.734194 7.617828 7.413639 5.454247 6.991277 9.098504 8.520030 9.041841 10.013276 9.766447 3.233466 1.088203 5.925678 7.557326 7.844622 6.549284 7.775582 7.170864 5.113575 9.525852 8.531192 9.659749 9.139505 9.599306 11.062179 10.663423 1.791526 1.791546 0.000000 5.464036 3.909626 1.985075 3.169801 4.920763 1.015197 2.684546 6.981601 6.366460 3.241384 6.984220 2.187066 2.053424 4.536575 4.524276 2.963911 7.813109 4.921173 4.306561 2.573534 4.592824 6.732145 8.049141 6.888895 6.756550 7.604746 6.020110 4.358027 5.392326 2.922512 8.109803 7.427475 8.779894 6.002216 5.099406 4.549322 4.548259 5.620667 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2912168 0.2729763 0.1499231 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= 7.40D-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 -989.399227410092 -989.399227410 1 9.853601253751e+02 -5.705008131371e+03 2.031543486220e+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 4.5707 271.26 0.3717 0.000 76 79 0.13817 77 78 0.67572 -989.231259092 2 Singlet-A 4.9431 250.82 0.0292 0.000 76 78 -0.41861 77 78 0.11489 77 79 0.53426 3 Singlet-A 5.1076 242.75 0.0046 0.000 74 78 0.65438 74 80 0.14556 75 78 0.10842 76 78 -0.10505 4 Singlet-A 5.1788 239.41 0.1037 0.000 74 78 0.16139 75 78 -0.16456 76 78 0.49005 76 80 0.16037 77 79 0.31107 77 80 0.26543 5 Singlet-A 5.4570 227.20 0.0413 0.000 75 78 0.61943 77 80 0.29552 6 Singlet-A 5.5294 224.23 0.0001 0.000 77 81 0.68384 77 82 -0.10092 77 84 -0.11091 7 Singlet-A 5.6013 221.35 0.2570 0.000 75 78 -0.18712 76 78 -0.16195 76 79 -0.40989 77 79 -0.25033 77 80 0.41975 8 Singlet-A 5.7051 217.32 0.0001 0.000 73 78 0.63979 73 79 0.24938 9 Singlet-A 5.8710 211.18 0.0069 0.000 77 82 0.65754 77 83 0.16341 77 84 -0.16072 10 Singlet-A 6.0020 206.57 0.1883 0.000 72 78 -0.12208 75 78 -0.13836 75 79 -0.33087 76 78 -0.11973 76 79 0.47903 77 80 0.28087 PT12605.300S Wed Mar 16 14:16:09 2022 -19.16901 -19.11198 -19.10168 -14.39860 -14.38450 -14.33903 -14.31483 -10.32676 -10.32060 -10.31947 -10.23829 -10.23664 -10.22665 -10.20801 -10.19651 -10.18973 -10.18921 -10.18578 -10.17067 -10.16381 -10.14867 -1.11800 -1.08547 -1.05273 -1.02270 -0.95077 -0.93458 -0.92458 -0.86650 -0.79788 -0.77076 -0.76756 -0.73872 -0.72889 -0.69697 -0.66024 -0.65061 -0.63684 -0.59958 -0.59702 -0.57797 -0.55620 -0.55028 -0.54817 -0.52669 -0.51046 -0.49010 -0.48645 -0.48046 -0.47217 -0.46919 -0.46240 -0.45786 -0.44725 -0.43895 -0.43603 -0.42928 -0.41660 -0.39533 -0.39243 -0.38924 -0.38653 -0.37499 -0.37456 -0.37118 -0.34556 -0.33790 -0.33233 -0.33135 -0.32755 -0.31259 -0.30833 -0.29111 -0.27988 -0.27020 -0.25640 -0.23426 -0.04721 -0.02474 -0.00807 -0.00418 0.00447 0.00964 0.01646 0.02049 0.02238 0.02567 0.03768 0.04008 0.04102 0.04272 0.04652 0.05079 0.05262 0.06027 0.06123 0.06617 0.07037 0.07472 0.07615 0.07760 0.08022 0.08821 0.09358 0.09461 0.10444 0.10641 0.10857 0.11324 0.11545 0.12103 0.12312 0.12554 0.12836 0.13146 0.13376 0.14121 0.14528 0.14744 0.15011 0.15193 0.15241 0.15665 0.16090 0.16400 0.16860 0.17134 0.17266 0.17728 0.17985 0.18158 0.18562 0.18872 0.19228 0.19436 0.19577 0.19715 0.20171 0.20293 0.20704 0.21022 0.21336 0.21525 0.21820 0.22048 0.22388 0.22797 0.22859 0.23323 0.23525 0.23916 0.24298 0.24482 0.24541 0.25092 0.25449 0.25865 0.26446 0.26806 0.27169 0.27485 0.27597 0.27777 0.28035 0.28400 0.28947 0.29732 0.30191 0.30388 0.30848 0.31059 0.31373 0.31943 0.32182 0.32269 0.33120 0.33669 0.34128 0.34465 0.34836 0.34954 0.35387 0.35583 0.36031 0.36336 0.37530 0.38579 0.39196 0.39819 0.40443 0.40635 0.41599 0.41815 0.43186 0.43602 0.44296 0.44894 0.45205 0.45815 0.46751 0.47278 0.48260 0.48873 0.50397 0.50876 0.51132 0.51858 0.52356 0.52446 0.52506 0.53496 0.53886 0.54144 0.55243 0.56252 0.56542 0.57178 0.57836 0.58332 0.59282 0.59807 0.60283 0.61523 0.61702 0.62131 0.62726 0.63453 0.64216 0.64295 0.64522 0.65710 0.66103 0.66964 0.67160 0.67552 0.68887 0.69195 0.69345 0.70092 0.70883 0.71031 0.71319 0.71631 0.72324 0.73024 0.73257 0.74006 0.74600 0.75347 0.75748 0.76251 0.77086 0.77707 0.78071 0.79806 0.81121 0.81582 0.81805 0.83548 0.84210 0.84719 0.85523 0.87117 0.88062 0.88908 0.89730 0.90904 0.91428 0.92096 0.92465 0.93157 0.94619 0.95884 0.97111 0.97617 0.98676 0.99387 0.99770 1.00918 1.01673 1.01979 1.02546 1.03021 1.04517 1.05938 1.06770 1.07120 1.07882 1.08254 1.08797 1.10391 1.10733 1.11645 1.12237 1.13303 1.13922 1.14713 1.15562 1.16131 1.16611 1.18098 1.19347 1.19365 1.21941 1.22258 1.25654 1.26357 1.27512 1.29436 1.30889 1.31568 1.33051 1.33931 1.35493 1.36207 1.37342 1.37944 1.38997 1.39829 1.41504 1.42856 1.43371 1.45828 1.46608 1.48997 1.49642 1.51192 1.51802 1.52606 1.53479 1.53951 1.54386 1.54556 1.55480 1.55639 1.56405 1.57346 1.57589 1.58633 1.59761 1.60297 1.61003 1.61828 1.62215 1.62677 1.63796 1.65419 1.65897 1.66584 1.67853 1.68220 1.69014 1.69147 1.69839 1.70407 1.71793 1.72597 1.73342 1.73846 1.74382 1.74725 1.75477 1.76732 1.78387 1.79131 1.80936 1.82299 1.82921 1.84580 1.85448 1.86959 1.87135 1.87239 1.88542 1.89109 1.89491 1.89971 1.91881 1.92671 1.94318 1.94819 1.96000 1.96458 1.98682 2.00400 2.00946 2.01544 2.02687 2.05047 2.05645 2.09033 2.10401 2.10484 2.12296 2.13149 2.13591 2.14384 2.17228 2.17885 2.19321 2.19649 2.20269 2.21435 2.23715 2.26758 2.27518 2.28172 2.31056 2.32235 2.33033 2.34703 2.35941 2.38249 2.38607 2.39503 2.41848 2.42137 2.43253 2.43752 2.46658 2.47767 2.48694 2.49460 2.51302 2.51705 2.52459 2.53995 2.54321 2.54699 2.55808 2.56014 2.57135 2.59871 2.60764 2.61754 2.62366 2.64777 2.65338 2.66617 2.67490 2.67763 2.69156 2.70357 2.71240 2.71493 2.72011 2.72785 2.73057 2.74867 2.75623 2.77505 2.78324 2.79638 2.80957 2.81298 2.81829 2.82393 2.83457 2.84358 2.85678 2.86147 2.86708 2.87000 2.88473 2.88946 2.90076 2.90569 2.91371 2.92346 2.92847 2.95075 2.95668 2.96402 2.98829 3.00411 3.01056 3.03435 3.04405 3.05836 3.07139 3.11087 3.11880 3.14174 3.20468 3.21753 3.25116 3.28146 3.30860 3.32274 3.35771 3.36428 3.37072 3.38593 3.41572 3.43881 3.46491 3.49244 3.52618 3.54724 3.56977 3.61402 3.63846 3.65314 3.67024 3.71336 3.75905 3.76948 3.79582 3.80385 3.82378 3.82630 3.85613 3.86886 3.87630 3.89483 3.90106 3.92321 3.93751 3.96608 3.97518 4.03030 4.05208 4.06321 4.08387 4.11990 4.12846 4.21477 4.23461 4.34994 4.46817 4.70356 4.78145 4.83650 4.89084 4.95155 4.97834 5.04515 5.09259 5.10196 5.18342 5.27562 5.33990 5.35651 5.44335 5.71375 5.84358 5.89671 23.61656 23.82230 23.84396 23.86957 23.88478 23.91013 23.92052 23.93950 23.94819 23.96112 23.99824 24.05738 24.09278 24.18120 35.52134 35.64221 35.69763 35.72960 49.92570 50.01095 50.06497 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 -0.326725 -0.082494 -0.319340 -0.166991 -0.278648 -0.289672 -0.587408 -0.365852 0.035656 1.057775 -0.106685 0.360306 0.406533 -0.154494 -0.535413 -0.678241 -0.513855 -0.443990 -0.176576 0.125544 -0.083328 0.148357 0.141299 0.169444 0.152441 0.135170 0.138741 0.411464 0.169745 0.120761 0.133823 0.164931 0.126754 0.132246 0.131171 0.156725 0.156861 0.156029 0.377937 -0.00000 -0.6199 1.4929 0.4224 1.6708 -110.6244 -122.4578 -127.1464 6.4217 -2.3525 -1.1321 9.4518 -2.3816 -7.0702 6.4217 -2.3525 -1.1321 -20.8961 93.9919 -4.0383 6.6065 -6.5753 3.3292 14.2171 17.8535 1.6257 2.7003 -4616.0190 -3886.7198 -449.8189 24.1160 -107.6514 241.3412 8.4420 -4.8274 12.3501 -1526.0185 -933.1419 -814.6951 5.6758 17.5161 -25.5216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 16-Mar-2022 0 Electronic spectrum benomyl CONF2gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.3992274 RMSD=8.409e-09 PG=C01 [X(C14H18N4O3)] 0 -0.2185508673 -2.5449190132 -0.6608123278 0 2.4692627313 3.10829781 -0.2187805894 0 0.3348990613 3.6945134038 0.2175276002 0 -0.6195402014 -0.3108666845 -0.2987648423 0 1.5393515101 -1.0904684213 -0.8155704213 0 -1.4233141836 1.7007218771 0.1642960402 0 0.9437635725 1.4892346964 -0.2502215355 0 3.4720280061 -2.3143928867 0.1711971363 0 2.5709537671 -2.0950820965 -1.0532726409 0 -2.0139843523 -0.4488290242 -0.095433204 0 2.7429195678 -2.8267695466 1.4211333406 0 -2.5072175005 0.8319193915 0.1951382679 0 -0.2793173833 1.0304569643 -0.1310935075 0 0.2559918231 -1.4248547344 -0.6066380442 0 -2.8703865104 -1.5444454921 -0.140414264 0 -3.8507802666 1.0682701215 0.4481965688 0 2.1224277239 -4.2187208786 1.2576684426 0 -4.2234102648 -1.3095246147 0.1139374004 0 -4.7089391088 -0.030028603 0.4032541238 0 1.1606333099 2.8269476766 -0.0591653894 0 2.8346596637 4.486841919 -0.0455780682 0 3.9785171973 -1.370858019 0.4056098601 0 4.2561170076 -3.0264029049 -0.1150611739 0 2.0731787557 -3.0190339045 -1.3461479461 0 3.1759452124 -1.7618886385 -1.9014766659 0 3.4571949509 -2.8394464065 2.2516849456 0 1.9643733651 -2.1090455165 1.7036002326 0 1.7922128085 -0.1072648305 -0.6898185308 0 -2.4925964121 -2.5293793396 -0.3619176721 0 -4.2121779446 2.0647832739 0.6702823291 0 1.6911595679 -4.5647766353 2.2010832846 0 1.3222561969 -4.2131887872 0.5146430954 0 2.8769906554 -4.9505489296 0.9493574352 0 -4.9117283437 -2.1457899796 0.0855139309 0 -5.7656197714 0.1126339152 0.5954292467 0 2.3155858689 5.1174370849 -0.7698582038 0 2.5894407226 4.8272464895 0.9622228464 0 3.9098378071 4.5223932893 -0.2096355858 0 -1.3810452298 2.7022648566 0.3247634609 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1698.7428729274 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 -0.0375805615 0.000000 6.275237 0.000000 6.325212 2.255997 0.000000 2.298447 4.608447 4.149769 0.000000 2.286831 4.341720 5.041235 2.352803 0.000000 4.489736 4.156943 2.658825 2.215167 4.186678 0.000000 4.218288 2.224748 2.335114 2.384668 2.707252 2.412387 0.000000 3.790218 5.528399 6.778693 4.579947 2.491373 6.331317 4.586643 0.000000 2.852668 5.270852 6.335163 3.732554 1.459436 5.643118 4.017458 1.536020 0.000000 2.817238 5.724323 4.773100 1.415928 3.681915 2.244308 3.539537 5.800668 4.964802 0.000000 3.631012 6.163540 7.055095 4.538056 3.076713 6.279755 4.965711 1.535080 2.586044 5.530164 0.000000 4.168175 5.488040 4.033928 2.261244 4.592584 1.389466 3.541141 6.756569 5.992803 1.402864 6.515597 0.000000 3.614915 3.446709 2.756083 1.393921 2.876524 1.358396 1.311715 5.035076 4.329371 2.280050 5.140187 2.260394 0.000000 1.217649 5.059493 5.185885 1.449935 1.342564 3.630928 3.015291 3.426251 2.451068 2.523242 3.501718 3.656665 2.557588 0.000000 2.881665 7.082797 6.152127 2.571595 4.484163 3.566227 4.874732 6.396573 5.544790 1.391339 5.965902 2.427261 3.652923 3.163212 0.000000 5.241958 6.674542 4.946744 3.591780 5.942287 2.524517 4.863399 8.071100 7.314361 2.443551 7.719768 1.387466 3.618336 4.918732 2.852002 0.000000 3.458665 7.482339 8.179024 5.021175 3.797928 6.986240 6.020277 2.574550 3.170405 5.757853 1.532729 6.933365 5.937247 3.842513 5.833916 8.017901 0.000000 4.262081 8.026190 6.769735 3.762382 5.841352 4.111527 5.887729 7.760980 6.938506 2.380377 7.248486 2.745486 4.592540 4.538455 1.396623 2.429916 7.073981 0.000000 5.255521 7.858919 6.272720 4.158712 6.453774 3.721281 5.889672 8.497081 7.706021 2.772519 8.024216 2.373572 4.586034 5.255089 2.443217 1.394531 8.058706 1.398768 0.000000 5.578627 1.348016 1.229254 3.615564 4.007708 2.827562 1.368580 5.641719 5.215710 4.561823 6.054703 4.183054 2.303478 4.381316 5.946831 5.335225 7.231912 6.791781 6.544312 0.000000 7.690661 1.436627 2.635491 5.917230 5.777292 5.092824 3.550073 6.834473 6.663836 6.919009 7.459797 6.477041 4.653038 6.473984 8.302588 7.524995 8.831339 9.134531 8.803945 2.357498 0.000000 4.486765 4.767657 6.242541 4.770939 2.742158 6.218731 4.221371 1.096238 2.152690 6.083688 2.162792 6.852830 4.917674 3.858077 6.872827 8.200552 3.504482 8.207341 8.790320 5.077210 5.985368 0.000000 4.533467 6.390474 7.788278 5.583898 3.408720 7.394572 5.601869 1.097132 2.141816 6.779266 2.165528 7.792661 6.085108 4.336774 7.279004 9.099747 2.803326 8.654623 9.466739 6.621696 7.646844 1.757552 0.000000 2.438544 6.242758 7.109038 3.960040 2.070229 6.064899 4.775052 2.180742 1.089607 4.987499 2.853658 6.179436 4.838282 2.527934 5.297834 7.417480 2.867322 6.685903 7.615227 6.055127 7.655685 3.068461 2.506162 0.000000 3.697971 5.200921 6.506462 4.368050 2.075677 6.116394 4.275404 2.165387 1.093838 5.649893 3.515853 6.589535 4.782289 3.211904 6.301329 7.931307 4.138372 7.682252 8.395387 5.339758 6.527440 2.473798 2.440706 1.762072 0.000000 4.698989 6.515740 7.521912 5.433073 4.018097 6.984962 5.595923 2.145770 3.501749 6.415436 1.095521 7.299488 5.883478 4.518715 6.887485 8.481116 2.161497 8.118024 8.831493 6.536226 7.703212 2.415889 2.504938 3.859035 4.299882 0.000000 3.247398 5.583111 6.208453 3.730888 2.750339 5.325431 4.219797 2.159502 2.822850 4.671207 1.095924 5.560563 4.272789 2.953622 5.205196 6.744434 2.162075 6.438550 7.109593 5.302581 6.879154 2.507284 3.066132 3.184475 3.819032 1.749971 0.000000 3.160090 3.319656 4.171398 2.451720 1.022957 3.786547 1.860624 2.904228 2.165630 3.867441 3.571508 4.488910 2.428543 2.025571 4.909905 5.875401 4.561340 6.187016 6.592856 3.066956 4.754741 2.752555 3.862970 2.998018 2.473987 4.346197 3.124935 0.000000 2.293657 7.511587 6.860563 2.904157 4.304982 4.394772 5.288696 5.992260 5.128950 2.151458 5.538803 3.407177 4.198133 2.972305 1.077907 3.929889 5.174493 2.170300 3.427013 6.490607 8.815162 6.618654 6.771492 4.696251 5.923820 6.505926 4.930276 4.932925 0.000000 6.242614 6.820631 4.851486 4.414727 6.726326 2.857678 5.268996 8.858515 8.141621 3.425875 8.536067 2.156990 4.144807 5.811423 3.934992 1.083037 8.941738 3.419883 2.169404 5.475408 7.485769 8.886010 9.912061 8.331680 8.708716 9.239674 7.525847 6.528428 5.012856 0.000000 3.989645 8.083146 8.601733 5.448332 4.603701 7.287312 6.574082 3.515133 4.179026 5.995257 2.176049 7.125624 6.374046 4.449957 5.950858 8.094253 1.093517 7.066469 8.047198 7.747759 9.396110 4.319357 3.782873 3.888201 5.185727 2.469455 2.520466 5.313844 5.311839 9.007986 0.000000 2.557128 7.446993 7.974641 4.433996 3.401173 6.529567 5.765926 2.888754 2.916159 5.066863 2.182239 6.341929 5.520673 3.188887 5.012938 7.393141 1.091967 6.272659 7.340746 7.065331 8.848262 3.891845 3.226845 2.335045 3.909306 3.076109 2.500670 4.304672 4.261065 8.370610 1.761756 0.000000 4.238169 8.153269 9.040736 5.942238 4.450221 7.959167 6.829873 2.812280 3.501125 6.728945 2.179676 7.936969 6.848510 4.660609 6.769157 9.041031 1.095442 8.023134 9.058481 8.028229 9.489786 3.784602 2.595634 3.105835 4.287678 2.547439 3.078294 5.226953 6.034399 9.977429 1.766871 1.774789 0.000000 4.768881 9.065157 7.851985 4.683748 6.598643 5.193351 6.900211 8.385889 7.569012 3.362936 7.800080 3.828896 5.620916 5.263474 2.140032 3.404017 7.426328 1.083480 2.149076 7.850008 10.198800 8.929695 9.212225 7.183393 8.337024 8.672504 7.064016 7.049791 2.489887 4.308161 7.343382 6.581858 8.323283 0.000000 6.277795 8.800581 7.084420 5.240331 7.536643 4.643653 6.901158 9.560574 8.780130 3.855814 9.039752 3.360772 5.609790 6.329980 3.416102 2.145117 9.023330 2.152389 1.083447 7.467863 9.670025 9.858245 10.525852 8.661630 9.471006 9.824371 8.118910 7.669488 4.313865 2.495931 8.947617 8.304050 10.022764 2.467716 0.000000 8.071273 2.089005 2.631114 6.188972 6.256414 5.150336 3.913537 7.579910 7.222601 7.084020 8.251877 6.523520 4.883129 6.860769 8.465884 7.476863 9.555732 9.211156 8.787295 2.661830 1.091636 6.800371 8.397413 8.160455 7.024664 8.587490 7.646136 5.251460 9.042059 7.348769 10.147003 9.470862 10.229136 10.282033 9.603018 0.000000 8.054060 2.089018 2.630706 6.187718 6.267582 5.149179 3.914153 7.239316 7.209799 7.081464 7.669297 6.521272 4.882696 6.855296 8.463095 7.474662 9.062832 9.208392 8.784755 2.661939 1.091637 6.376194 8.100504 8.195073 7.208430 7.822652 7.003749 5.264429 9.038827 7.347003 9.515870 9.139779 9.782031 10.279076 9.600476 1.777445 0.000000 8.197198 2.018664 3.694325 6.624471 6.122955 6.045177 4.242558 6.861367 6.804066 7.734194 7.617828 7.413639 5.454247 6.991277 9.098504 8.520030 9.041841 10.013276 9.766447 3.233466 1.088203 5.925678 7.557326 7.844622 6.549284 7.775582 7.170864 5.113575 9.525852 8.531192 9.659749 9.139505 9.599306 11.062179 10.663423 1.791526 1.791546 0.000000 5.464036 3.909626 1.985075 3.169801 4.920763 1.015197 2.684546 6.981601 6.366460 3.241384 6.984220 2.187066 2.053424 4.536575 4.524276 2.963911 7.813109 4.921173 4.306561 2.573534 4.592824 6.732145 8.049141 6.888895 6.756550 7.604746 6.020110 4.358027 5.392326 2.922512 8.109803 7.427475 8.779894 6.002216 5.099406 4.549322 4.548259 5.620667 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2912168 0.2729763 0.1499231 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= 1.03D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.94D-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= 1093 1093 1093 1093 1093 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.404392369503 -989.468668297901 -0.064275928399 -989.468603387472 0.000064910430 -989.468980961244 -0.000377573772 -989.469032777656 -0.000051816412 -989.469040203310 -0.000007425654 -989.469040706361 -0.000000503051 -989.469040753678 -0.000000047317 -989.469040761212 -0.000000007533 -989.469040761772 -0.000000000560 -989.469040761874 -0.000000000102 -989.469040762 11 9.850576723838e+02 -5.705098802371e+03 2.031866796860e+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. PT10518.100S Wed Mar 16 14:38:05 2022 -19.16879 -19.10965 -19.10060 -14.39676 -14.38207 -14.33811 -14.31271 -10.32284 -10.31753 -10.31640 -10.23588 -10.23428 -10.22429 -10.20664 -10.19453 -10.18788 -10.18737 -10.18391 -10.16985 -10.16318 -10.14791 -1.11391 -1.08170 -1.04879 -1.01848 -0.94809 -0.93112 -0.92200 -0.86393 -0.79709 -0.76841 -0.76511 -0.73670 -0.72712 -0.69468 -0.65825 -0.64856 -0.63482 -0.59756 -0.59509 -0.57730 -0.55414 -0.54789 -0.54527 -0.52432 -0.50961 -0.48908 -0.48489 -0.47923 -0.47108 -0.46756 -0.46070 -0.45601 -0.44638 -0.43740 -0.43475 -0.42856 -0.41534 -0.39518 -0.39172 -0.38828 -0.38569 -0.37408 -0.37294 -0.37029 -0.34503 -0.33750 -0.33194 -0.33105 -0.32731 -0.31213 -0.30765 -0.29022 -0.27847 -0.27024 -0.25594 -0.23349 -0.04610 -0.02509 -0.00790 -0.00560 0.00309 0.00848 0.01523 0.01913 0.02073 0.02439 0.03659 0.03897 0.03965 0.04264 0.04530 0.04896 0.05118 0.05883 0.06003 0.06477 0.06903 0.07299 0.07450 0.07651 0.07916 0.08623 0.09194 0.09296 0.10252 0.10343 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0.54884 0.55030 0.55324 0.55865 0.56234 0.56432 0.56901 0.57357 0.57981 0.58274 0.59205 0.59620 0.60027 0.60390 0.60599 0.60985 0.61055 0.61224 0.61624 0.62113 0.62464 0.62917 0.63205 0.63508 0.64135 0.64528 0.65018 0.65626 0.65694 0.66123 0.66285 0.67036 0.67229 0.67791 0.67961 0.68179 0.68287 0.69795 0.70006 0.70385 0.70607 0.71191 0.71813 0.72129 0.72365 0.72766 0.72922 0.73446 0.74271 0.74370 0.74473 0.75131 0.75529 0.75729 0.76746 0.77278 0.77735 0.78474 0.78694 0.79151 0.79556 0.80242 0.80657 0.81112 0.81395 0.81886 0.82269 0.82900 0.84015 0.84792 0.85288 0.85497 0.86408 0.86578 0.87226 0.87300 0.87916 0.89048 0.89787 0.90959 0.91210 0.91924 0.92238 0.92788 0.93681 0.93693 0.94565 0.95336 0.96930 0.97184 0.97975 0.98197 0.98727 0.99332 0.99784 1.00388 1.00826 1.01671 1.02210 1.02773 1.02972 1.03146 1.04139 1.04472 1.05143 1.05882 1.06155 1.06598 1.07293 1.08264 1.08376 1.08660 1.09094 1.09725 1.10147 1.10380 1.11210 1.12020 1.12495 1.13106 1.13400 1.13957 1.14741 1.15216 1.15517 1.15714 1.16259 1.16919 1.18057 1.18170 1.18892 1.19619 1.20089 1.20270 1.20471 1.21011 1.21664 1.21989 1.22506 1.22720 1.23244 1.23882 1.23960 1.24462 1.25106 1.25178 1.25663 1.26026 1.26559 1.26962 1.27652 1.28071 1.28809 1.29176 1.29456 1.29850 1.30496 1.31589 1.31825 1.32606 1.32971 1.33321 1.34223 1.34404 1.35779 1.35878 1.36350 1.36726 1.36974 1.37570 1.37904 1.38196 1.38620 1.39392 1.39989 1.40278 1.40488 1.41577 1.42352 1.42966 1.43302 1.43776 1.44087 1.44168 1.45291 1.45536 1.46389 1.46626 1.47135 1.47173 1.48246 1.48604 1.49536 1.49650 1.50318 1.50894 1.51411 1.52203 1.52733 1.53440 1.53893 1.55402 1.55874 1.55969 1.57688 1.58022 1.59314 1.59730 1.60251 1.60784 1.61760 1.62452 1.64119 1.64663 1.66277 1.66599 1.67553 1.68581 1.68934 1.69646 1.71620 1.71834 1.72775 1.73492 1.75383 1.75563 1.76899 1.77896 1.78741 1.79274 1.80369 1.81645 1.83385 1.83719 1.85925 1.87021 1.88090 1.89144 1.89746 1.90530 1.90942 1.91980 1.92634 1.94509 1.95035 1.95661 1.95933 1.96660 1.97975 1.98307 1.98496 1.99812 2.00546 2.01130 2.01591 2.02028 2.02518 2.02773 2.04210 2.04525 2.05071 2.06714 2.06846 2.07854 2.10163 2.10218 2.10950 2.11980 2.12746 2.13457 2.13664 2.14385 2.15897 2.17249 2.18764 2.19192 2.20388 2.22397 2.23900 2.25953 2.27223 2.29136 2.30791 2.31237 2.33290 2.33615 2.34434 2.35739 2.35847 2.37419 2.39561 2.40084 2.40932 2.41784 2.42214 2.44324 2.46068 2.46533 2.47497 2.49348 2.51570 2.53979 2.54641 2.55325 2.57363 2.59006 2.59210 2.60351 2.61533 2.62602 2.63667 2.68134 2.70225 2.71275 2.71861 2.72146 2.73535 2.74983 2.75338 2.76588 2.76956 2.78453 2.78707 2.79719 2.80266 2.80911 2.81719 2.82738 2.83256 2.84347 2.85318 2.85781 2.86296 2.86955 2.87250 2.88020 2.88469 2.89076 2.89754 2.90036 2.91085 2.91827 2.92003 2.93159 2.93784 2.94048 2.95156 2.95597 2.96264 2.96962 2.97745 2.98316 2.99452 3.01402 3.01583 3.02897 3.03152 3.04368 3.04947 3.05681 3.06727 3.07959 3.08416 3.08731 3.09487 3.10815 3.13473 3.14388 3.15124 3.17633 3.17938 3.18418 3.19699 3.20155 3.21654 3.21998 3.22886 3.24056 3.24265 3.24402 3.25291 3.25402 3.26971 3.27211 3.28295 3.29029 3.29421 3.30503 3.31573 3.32802 3.33671 3.34053 3.34768 3.35024 3.35455 3.36946 3.38240 3.38940 3.40129 3.40781 3.43005 3.44147 3.44780 3.44992 3.45652 3.46701 3.47956 3.49234 3.50551 3.52643 3.52964 3.53169 3.54150 3.54481 3.56759 3.57488 3.58102 3.59532 3.60807 3.61468 3.62477 3.63230 3.63317 3.64126 3.65360 3.66975 3.67923 3.68159 3.69157 3.69542 3.70725 3.71075 3.73115 3.73516 3.74059 3.76280 3.77395 3.77738 3.79183 3.80241 3.80622 3.82863 3.83491 3.83775 3.84414 3.86028 3.86451 3.87055 3.88024 3.88778 3.89653 3.90524 3.90985 3.92286 3.94478 3.95534 3.97020 3.98836 4.00659 4.01677 4.02208 4.03507 4.04694 4.05534 4.06411 4.09531 4.10898 4.11909 4.12133 4.12881 4.13895 4.15373 4.15695 4.16898 4.20988 4.21234 4.22749 4.23189 4.23684 4.24198 4.24361 4.26977 4.27696 4.28111 4.28763 4.29397 4.30284 4.30482 4.31215 4.32108 4.33325 4.33893 4.34738 4.35877 4.36447 4.37343 4.38094 4.39073 4.40719 4.40988 4.41382 4.41645 4.43183 4.43791 4.44552 4.46015 4.46464 4.46727 4.47310 4.48518 4.49451 4.50411 4.51330 4.53567 4.54595 4.55413 4.55858 4.56601 4.58646 4.60171 4.60820 4.61985 4.62547 4.63243 4.63565 4.64808 4.67800 4.68218 4.69916 4.70340 4.70564 4.71676 4.72486 4.73675 4.74727 4.76837 4.77320 4.79506 4.81642 4.82386 4.84274 4.86276 4.87144 4.87953 4.89428 4.95932 4.96751 4.98580 4.99436 5.02374 5.06401 5.07993 5.08626 5.08868 5.10185 5.12335 5.14444 5.15408 5.16659 5.17709 5.22040 5.22238 5.24091 5.26944 5.28983 5.30380 5.32330 5.35455 5.37938 5.39354 5.40147 5.45891 5.47590 5.48762 5.52802 5.54284 5.56597 5.58439 5.59422 5.59665 5.63087 5.66022 5.66889 5.68763 5.70502 5.72309 5.74943 5.75883 5.78137 5.79649 5.81121 5.81783 5.83812 5.84158 5.86205 5.87454 5.88651 5.93911 5.96978 5.98300 6.00103 6.04176 6.08706 6.12509 6.16354 6.25451 6.30011 6.31975 6.33923 6.36951 6.43928 6.48893 6.55409 6.66961 6.73573 6.79968 6.92598 7.01669 7.07110 7.10094 7.10519 7.11978 7.15755 7.17263 7.19592 7.19822 7.21576 7.24194 7.25578 7.26969 7.28654 7.29162 7.31210 7.32188 7.33845 7.34699 7.36396 7.36782 7.38277 7.38910 7.40609 7.42109 7.42687 7.45833 7.47071 7.47833 7.49041 7.50399 7.52459 7.52768 7.57490 7.60675 7.62906 7.64296 7.67311 7.69963 7.71691 7.75385 7.77607 7.84667 7.90068 7.93637 7.93905 7.94546 7.95383 7.95867 7.96859 7.99836 8.00383 8.02346 8.04865 8.08608 8.16801 8.18434 8.19732 8.22916 8.24440 8.25401 8.27419 8.31219 8.36321 8.38257 8.39178 8.42354 8.46814 8.52965 8.56586 8.62558 8.67196 9.37392 10.36970 10.37700 10.42200 10.46604 10.52206 10.59950 10.61941 10.67715 10.73805 10.78137 10.87453 10.96310 11.06054 11.17172 11.19512 11.34330 11.35501 11.53157 11.54469 11.87356 14.38030 14.41102 14.44715 14.46554 14.52448 14.52526 14.55088 14.66413 14.70195 14.80159 14.91845 14.98787 15.07979 15.13072 15.21525 24.10907 24.27146 24.30649 24.37514 24.47620 24.52435 24.93353 25.03086 25.14458 25.19255 25.27020 25.39199 25.42444 25.80106 36.06820 36.18466 36.23319 36.38290 50.22330 50.47439 50.50946 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 -0.742789 -0.502294 -0.703374 -1.014562 -0.701168 -1.008871 -1.078779 -0.280061 0.061785 0.341668 -0.141362 0.173772 1.456243 0.980928 0.098648 0.171373 -0.546358 -0.436120 -0.236892 1.063828 0.013848 0.143085 0.140517 0.171900 0.126149 0.122450 0.164052 0.346460 0.186469 0.145991 0.132867 0.195075 0.140840 0.134240 0.134223 0.151390 0.151547 0.143300 0.299984 -0.00000 -0.4757 1.4458 0.3836 1.5696 -110.7223 -122.8509 -126.6377 6.3179 -2.2716 -1.2211 9.3480 -2.7806 -6.5674 6.3179 -2.2716 -1.2211 -18.4048 90.3851 -4.3505 7.7213 -4.9110 3.0404 13.8072 17.6721 1.2137 2.4736 -4627.0058 -3915.7321 -448.2448 19.2887 -103.4223 233.0316 6.9068 -5.3050 12.5147 -1525.4711 -930.8802 -813.3589 5.6953 16.3040 -24.9507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 16-Mar-2022 0 Single Point benomyl CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4690408 RMSD=5.743e-09 Dipole=0.0619685,0.6014679,0.1255344 Quadrupole=8.9008943,-4.0792722,-4.8216221,-0.2892737,-2.068385,-0.1719021 PG=C01 [X(C14H18N4O3)] 0 -0.2185508673 -2.5449190132 -0.6608123278 0 2.4692627313 3.10829781 -0.2187805894 0 0.3348990613 3.6945134038 0.2175276002 0 -0.6195402014 -0.3108666845 -0.2987648423 0 1.5393515101 -1.0904684213 -0.8155704213 0 -1.4233141836 1.7007218771 0.1642960402 0 0.9437635725 1.4892346964 -0.2502215355 0 3.4720280061 -2.3143928867 0.1711971363 0 2.5709537671 -2.0950820965 -1.0532726409 0 -2.0139843523 -0.4488290242 -0.095433204 0 2.7429195678 -2.8267695466 1.4211333406 0 -2.5072175005 0.8319193915 0.1951382679 0 -0.2793173833 1.0304569643 -0.1310935075 0 0.2559918231 -1.4248547344 -0.6066380442 0 -2.8703865104 -1.5444454921 -0.140414264 0 -3.8507802666 1.0682701215 0.4481965688 0 2.1224277239 -4.2187208786 1.2576684426 0 -4.2234102648 -1.3095246147 0.1139374004 0 -4.7089391088 -0.030028603 0.4032541238 0 1.1606333099 2.8269476766 -0.0591653894 0 2.8346596637 4.486841919 -0.0455780682 0 3.9785171973 -1.370858019 0.4056098601 0 4.2561170076 -3.0264029049 -0.1150611739 0 2.0731787557 -3.0190339045 -1.3461479461 0 3.1759452124 -1.7618886385 -1.9014766659 0 3.4571949509 -2.8394464065 2.2516849456 0 1.9643733651 -2.1090455165 1.7036002326 0 1.7922128085 -0.1072648305 -0.6898185308 0 -2.4925964121 -2.5293793396 -0.3619176721 0 -4.2121779446 2.0647832739 0.6702823291 0 1.6911595679 -4.5647766353 2.2010832846 0 1.3222561969 -4.2131887872 0.5146430954 0 2.8769906554 -4.9505489296 0.9493574352 0 -4.9117283437 -2.1457899796 0.0855139309 0 -5.7656197714 0.1126339152 0.5954292467 0 2.3155858689 5.1174370849 -0.7698582038 0 2.5894407226 4.8272464895 0.9622228464 0 3.9098378071 4.5223932893 -0.2096355858 0 -1.3810452298 2.7022648566 0.3247634609