Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization benomyl CONF25 octanol EM64L-G16RevC.01 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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-3266895/Gau-1008.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266895/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF25 octanol 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 1.2159 1.33 1.4224 1.2198 1.404 1.3821 1.4272 1.4485 1.328 1.0199 1.3774 1.342 1.0106 1.3033 1.3573 1.5226 1.523 1.0956 1.0938 1.089 1.0928 1.3934 1.3869 1.5209 1.0936 1.0943 1.3815 1.3901 1.0767 1.3872 1.0817 1.0919 1.0921 1.091 1.392 1.0818 1.0817 1.0908 1.0908 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 117.1647 108.7443 123.3207 127.844 123.3863 118.6902 117.2538 110.8064 126.9273 122.266 119.8566 113.9309 109.4316 107.6255 109.7644 109.8145 105.9502 111.291 109.0866 109.2311 110.3926 109.7692 106.9639 106.2658 133.515 120.2148 112.506 109.8 109.3519 109.0666 109.7269 106.1923 107.0803 130.2329 122.6864 107.1029 122.8339 130.0632 118.3496 126.1795 115.4684 117.3627 122.3804 120.2569 117.0001 121.2684 121.7314 111.5815 111.2527 111.4311 107.4727 107.4895 107.3941 121.9441 118.6255 119.4304 120.7908 119.4856 119.7236 122.635 109.4736 127.8912 111.9464 111.9048 105.9114 109.1785 108.8868 108.8905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.3805 -179.4827 -62.0275 60.9123 179.4333 -0.0468 179.165 176.7274 -4.0607 0.1582 -179.858 -176.4282 3.5556 -4.5389 174.9209 171.5919 -8.9483 -125.0235 -2.9791 113.6169 45.3293 167.3737 -76.0304 -6.8669 173.7221 -177.3485 3.2405 0.1848 -179.5685 179.9979 0.2447 -0.213 179.8049 179.9637 -0.0184 -178.3516 1.6281 178.8689 -0.9851 61.9543 -59.3303 -177.0007 -61.3345 177.381 59.7105 -176.0323 62.6831 -54.9873 -179.4758 -57.8086 58.332 -56.3682 65.299 -178.5604 59.7259 -178.6069 -62.4663 -0.0796 179.6965 -179.4182 0.3579 -179.4127 0.6475 -0.2883 179.772 -59.6548 60.3646 -179.8174 178.2619 -61.7187 58.0992 62.3252 -177.6555 -57.8375 179.5936 -0.2953 -0.1261 179.985 0.0102 -179.969 179.9512 -0.0279 -0.1578 179.9117 179.7306 -0.2 0.219 -179.8507 -179.8021 0.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 591 A 570 A 900 591 1702.7208608526 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.33D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.23D-07 NBFU= 568 Berny optimization. local minimum Step number 18 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00374 0.00393 0.00489 0.00713 0.01311 0.01558 0.01791 0.01862 0.01984 0.02074 0.02161 0.02197 0.02211 0.02222 0.02230 0.02252 0.02281 0.02296 0.02337 0.02504 0.02625 0.02695 0.03134 0.03561 0.03632 0.04613 0.04904 0.04950 0.05446 0.05550 0.05580 0.05701 0.08426 0.08635 0.09544 0.10213 0.10734 0.11477 0.12267 0.12409 0.12892 0.14267 0.15765 0.15947 0.15984 0.15996 0.16001 0.16002 0.16009 0.16014 0.16044 0.16062 0.16247 0.21629 0.21949 0.21999 0.22425 0.22648 0.23543 0.23835 0.24455 0.24696 0.24982 0.25063 0.25108 0.25928 0.27074 0.29988 0.30251 0.30914 0.33142 0.34201 0.34323 0.34398 0.34437 0.34538 0.34579 0.34669 0.34691 0.34732 0.34811 0.35107 0.35222 0.35783 0.35794 0.35816 0.36277 0.36885 0.37978 0.39648 0.40158 0.43049 0.43442 0.44311 0.44841 0.45645 0.46078 0.46650 0.47142 0.48132 0.48320 0.50863 0.54937 0.56751 0.58484 0.61062 0.78433 0.83284 0.95799 0.97630 -1.32623491e-07 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 2.31703 2.55075 2.72644 2.32800 2.67887 2.63732 2.72796 2.76382 2.52474 1.93157 2.62300 2.55603 1.91628 2.48502 2.57598 2.89472 2.89354 2.07346 2.07267 2.06100 2.06537 2.64932 2.63099 2.89140 2.07058 2.07168 2.62207 2.63999 2.03661 2.63476 2.04691 2.07013 2.07019 2.06819 2.64504 2.04834 2.04819 2.06294 2.06292 2.05713 2.03096 1.89182 2.15658 2.23466 2.14486 2.08572 2.04429 1.93442 2.23552 2.11324 2.08472 1.99073 1.90182 1.87808 1.91493 1.91312 1.86040 1.96569 1.88887 1.87331 1.93176 1.91986 1.88147 1.85895 2.32381 2.10040 1.96415 1.91134 1.90498 1.90827 1.91592 1.85604 1.86852 2.27558 2.13908 1.87107 2.14999 2.26212 2.06795 2.19935 2.01583 2.04824 2.11870 2.11624 2.04241 2.11119 2.12958 1.94056 1.93907 1.94366 1.87819 1.87978 1.87965 2.12698 2.07133 2.08487 2.10925 2.08451 2.08942 2.12967 1.91535 2.23817 1.93039 1.93018 1.83749 1.91711 1.92378 1.92372 0.00073 -3.14146 -1.06439 1.06336 3.14099 0.00009 3.13439 3.12551 -0.02337 0.00038 3.14022 -3.12411 0.01573 -0.04889 3.08193 3.07322 -0.07914 -1.77323 0.36807 2.39437 1.22601 -2.91588 -0.88958 -0.07938 3.07391 -3.08178 0.07151 0.00077 -3.13692 -3.14136 0.00413 -0.00072 -3.14040 3.14137 0.00169 -3.14092 -0.00150 3.13547 -0.00676 1.12964 -0.98740 -3.06471 -1.01653 -3.13357 1.07231 -3.02725 1.13890 -0.93841 -3.13866 -1.01236 1.01298 -0.99964 1.12665 -3.13119 1.03765 -3.11923 -1.09389 -0.00051 3.13757 -3.13593 0.00214 -3.13558 0.00668 -0.00208 3.14017 -1.04243 1.04896 -3.13891 3.11272 -1.07908 1.01623 1.08292 -3.10888 -1.01356 3.13671 -0.00344 -0.00046 -3.14061 0.00050 -3.14131 3.14143 -0.00037 -0.00116 3.14150 3.13898 -0.00154 0.00116 -3.14151 -3.14022 0.00030 0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -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 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 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-0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 2.31703 2.55075 2.72642 2.32801 2.67887 2.63732 2.72797 2.76381 2.52475 1.93158 2.62300 2.55604 1.91627 2.48502 2.57598 2.89472 2.89354 2.07346 2.07267 2.06100 2.06537 2.64933 2.63098 2.89140 2.07059 2.07168 2.62207 2.63999 2.03661 2.63476 2.04692 2.07013 2.07019 2.06820 2.64505 2.04834 2.04819 2.06294 2.06292 2.05713 2.03099 1.89182 2.15658 2.23466 2.14485 2.08573 2.04429 1.93442 2.23550 2.11326 2.08475 1.99076 1.90182 1.87805 1.91493 1.91312 1.86041 1.96572 1.88887 1.87331 1.93175 1.91984 1.88147 1.85895 2.32381 2.10040 1.96414 1.91135 1.90499 1.90827 1.91592 1.85604 1.86852 2.27558 2.13908 1.87107 2.14998 2.26213 2.06795 2.19935 2.01583 2.04824 2.11871 2.11624 2.04241 2.11119 2.12959 1.94056 1.93907 1.94366 1.87819 1.87978 1.87965 2.12698 2.07133 2.08487 2.10925 2.08452 2.08942 2.12967 1.91533 2.23819 1.93041 1.93019 1.83749 1.91710 1.92377 1.92371 0.00072 -3.14147 -1.06434 1.06342 3.14104 0.00010 3.13441 3.12550 -0.02337 0.00037 3.14019 -3.12410 0.01572 -0.04882 3.08194 3.07327 -0.07915 -1.77305 0.36826 2.39456 1.22622 -2.91565 -0.88935 -0.07939 3.07398 -3.08182 0.07154 0.00077 -3.13695 -3.14131 0.00415 -0.00070 -3.14037 3.14134 0.00167 -3.14083 -0.00143 3.13542 -0.00682 1.12962 -0.98745 -3.06474 -1.01656 -3.13363 1.07227 -3.02727 1.13885 -0.93844 -3.13874 -1.01245 1.01290 -0.99971 1.12658 -3.13126 1.03759 -3.11931 -1.09396 -0.00051 3.13758 -3.13595 0.00214 -3.13559 0.00666 -0.00208 3.14016 -1.04242 1.04897 -3.13890 3.11273 -1.07907 1.01625 1.08293 -3.10886 -1.01355 3.13673 -0.00342 -0.00046 -3.14062 0.00050 -3.14131 3.14144 -0.00038 -0.00115 3.14150 3.13898 -0.00155 0.00116 -3.14151 -3.14022 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.000815 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.795616e-08 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 1.2261 1.3498 1.4428 1.2319 1.4176 1.3956 1.4436 1.4625 1.336 1.0221 1.388 1.3526 1.014 1.315 1.3631 1.5318 1.5312 1.0972 1.0968 1.0906 1.0929 1.402 1.3923 1.5301 1.0957 1.0963 1.3875 1.397 1.0777 1.3943 1.0832 1.0955 1.0955 1.0944 1.3997 1.0839 1.0839 1.0917 1.0916 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3657 108.393 123.5628 128.0366 122.8914 119.5027 117.1289 110.8342 128.0858 121.08 119.4458 114.0606 108.9665 107.606 109.7175 109.6136 106.5933 112.6255 108.224 107.333 110.6815 110.0001 107.8005 106.5101 133.1444 120.3443 112.5375 109.5118 109.1472 109.3357 109.7744 106.3434 107.058 130.3812 122.5604 107.2046 123.1855 129.6098 118.4848 126.0133 115.4986 117.3555 121.3927 121.2518 117.0214 120.9624 122.0161 111.186 111.1004 111.3635 107.6125 107.7034 107.6961 121.867 118.6787 119.4543 120.8513 119.4338 119.7149 122.021 109.7412 128.2378 110.6032 110.591 105.2802 109.8422 110.2247 110.2211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0417 -179.9925 -60.9853 60.9263 179.9652 0.0049 179.5872 179.0785 -1.3392 0.0217 179.9212 -178.9982 0.9013 -2.8014 176.5817 176.0825 -4.5344 -101.5984 21.0887 137.1872 70.2451 -167.0678 -50.9694 -4.5482 176.1221 -176.573 4.0974 0.0443 -179.7325 -179.9866 0.2366 -0.041 -179.9318 179.9873 0.0966 -179.9613 -0.086 179.6493 -0.3876 64.7235 -56.574 -175.595 -58.2428 -179.5403 61.4386 -173.4485 65.254 -53.7671 -179.832 -58.0042 58.0393 -57.2754 64.5525 -179.4041 59.4532 -178.719 -62.6755 -0.0289 179.7693 -179.6758 0.1225 -179.6553 0.3825 -0.1194 179.9185 -59.7267 60.1012 -179.8463 178.3456 -61.8265 58.2259 62.0467 -178.1254 -58.073 179.7205 -0.1971 -0.0263 -179.9439 0.0285 -179.9836 179.9907 -0.0214 -0.0664 179.9949 179.8503 -0.0885 0.0664 -179.9951 -179.9214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0364474139 PCM SMD-Coulomb. 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3.511440 5.886946 4.927657 0.000000 4.133652 5.170912 6.348968 4.607771 3.016976 6.067986 4.431783 1.522985 2.553246 5.752733 0.000000 4.117080 5.463452 4.069025 2.237989 4.547815 1.377379 3.514370 6.745885 5.940282 1.393379 6.548215 0.000000 3.575423 3.418172 2.760412 1.382139 2.853794 1.342003 1.303304 4.894418 4.286747 2.264653 4.891894 2.238598 0.000000 1.215867 4.957181 5.136800 1.427171 1.327975 3.582750 2.965361 3.537306 2.445172 2.491872 3.719783 3.611634 2.523390 0.000000 2.864365 7.028777 6.164462 2.564413 4.454664 3.543321 4.844419 6.607329 5.525965 1.386913 6.441391 2.410407 3.635170 3.149427 0.000000 5.193955 6.650158 4.979852 3.566146 5.894066 2.502783 4.828746 8.089773 7.261738 2.435009 7.818103 1.381527 3.588164 4.874558 2.837649 0.000000 5.641227 5.576509 6.954580 5.931095 4.408562 7.111925 5.361536 2.531017 3.903280 7.073418 1.520936 7.723795 5.996691 5.182401 7.825705 8.969285 0.000000 4.238429 7.975891 6.785576 3.745665 5.803506 4.082844 5.850277 7.963119 6.911813 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4.990566 3.592265 5.941224 2.519414 4.861728 8.061003 7.320837 2.446349 7.737343 1.387542 3.612426 4.916471 2.852263 0.000000 5.015780 6.938500 7.969570 5.848524 4.487528 7.403661 6.067656 2.545901 3.927661 6.783541 1.530063 7.679224 6.332981 4.925747 7.205977 8.834837 0.000000 4.270685 8.035491 6.812251 3.768002 5.845754 4.108270 5.891477 7.749545 6.954654 2.382765 7.226749 2.742644 4.593491 4.547664 1.397023 2.429944 8.415302 0.000000 5.261648 7.873967 6.316480 4.162490 6.456150 3.716855 5.890641 8.486947 7.718488 2.776161 8.023153 2.372144 4.583423 5.259623 2.444491 1.394253 9.149802 1.399697 0.000000 5.573476 1.349799 1.231926 3.619862 3.997469 2.851184 1.363150 5.636735 5.196581 4.576454 6.134567 4.203528 2.312984 4.366938 5.962364 5.354308 6.986675 6.809181 6.563151 0.000000 7.677986 1.442772 2.655360 5.928174 5.751859 5.142899 3.555503 6.803938 6.612640 6.948378 7.534802 6.523658 4.676175 6.453669 8.331718 7.577307 8.098509 9.172891 8.852214 2.373451 0.000000 4.424797 4.730708 6.210977 4.719550 2.726256 6.172462 4.198448 1.097228 2.154745 6.025926 2.163823 6.795972 4.881888 3.805622 6.817927 8.141508 2.770404 8.149669 8.730860 5.044768 5.941653 0.000000 4.533470 6.323245 7.764980 5.581386 3.406783 7.388088 5.589162 1.096807 2.136779 6.780997 2.162184 7.790077 6.083062 4.336211 7.293869 9.101752 2.785635 8.670947 9.477545 6.587069 7.564638 1.759047 0.000000 2.477963 6.202935 7.118554 3.985071 2.079955 6.083573 4.784876 2.171638 1.090633 5.015883 2.807548 6.203134 4.861239 2.561193 5.337813 7.446405 4.235129 6.726635 7.651872 6.047492 7.612543 3.066704 2.509561 0.000000 3.725695 5.116469 6.465447 4.368226 2.070273 6.103765 4.250833 2.164769 1.092944 5.655589 3.503353 6.585567 4.774387 3.222269 6.322933 7.931096 4.707152 7.702778 8.406738 5.288322 6.431198 2.496049 2.425768 1.764314 0.000000 3.085458 5.721242 6.356961 3.720333 2.762118 5.381162 4.331979 2.160064 2.801994 4.630155 1.095706 5.564015 4.339919 2.887062 5.118470 6.739731 2.156814 6.359669 7.067447 5.439014 7.034729 2.521439 3.065839 3.118531 3.812941 0.000000 3.268909 7.092023 7.885623 4.784620 3.447647 6.754201 5.695875 2.155822 2.796811 5.599420 1.096283 6.760526 5.669153 3.578447 5.763864 7.892382 2.162846 7.041506 7.994667 6.895816 8.445316 3.064416 2.502100 2.590634 3.770803 1.754546 0.000000 3.158826 3.290540 4.173326 2.456506 1.022145 3.793183 1.867787 2.910233 2.157831 3.873677 3.624450 4.494206 2.441011 2.018714 4.920483 5.880938 4.838610 6.196971 6.601187 3.057937 4.729947 2.742540 3.849202 2.997192 2.441734 3.207782 4.199730 0.000000 2.320261 7.524828 6.908084 2.925302 4.327773 4.402467 5.309791 5.994015 5.164127 2.159418 5.502957 3.409123 4.216725 3.003874 1.077729 3.929973 6.809613 2.162266 3.422875 6.516632 8.848868 6.582951 6.806609 4.754558 5.969931 4.819996 5.151122 4.959962 0.000000 6.240212 6.836983 4.887874 4.410258 6.719811 2.846982 5.259423 8.845565 8.141699 3.426419 8.562397 2.155232 4.131441 5.803487 3.935334 1.083181 9.595097 3.422111 2.172220 5.488640 7.539796 8.822910 9.906791 8.354345 8.698254 7.540087 8.801201 6.527626 5.013060 0.000000 5.654205 7.630914 8.842677 6.698454 5.091606 8.351471 6.880745 2.810937 4.245472 7.674630 2.180052 8.633531 7.218789 5.642178 8.046329 9.813123 1.095463 9.290960 10.094141 7.798921 8.770102 3.124005 2.603834 4.463411 4.881126 3.076014 2.528878 5.491053 7.559519 10.599506 0.000000 5.542830 6.363471 7.495977 5.972466 4.645683 7.271176 5.788334 2.812559 4.244345 6.986686 2.179006 7.718666 6.215406 5.221357 7.586840 8.898616 1.095497 8.774502 9.364333 6.531569 7.408014 2.588989 3.153183 4.786504 4.909767 2.519356 3.079781 4.764297 7.329211 9.563594 1.768160 0.000000 5.290965 7.636694 8.436779 6.165150 5.151125 7.664035 6.624559 3.500050 4.743342 6.914028 2.181497 7.801597 6.723137 5.344949 7.201508 8.846003 1.094441 8.308953 9.058695 7.551974 8.785065 3.779389 3.788521 4.919225 5.622524 2.499834 2.505862 5.546972 6.796817 9.612115 1.768333 1.768277 0.000000 4.779687 9.073383 7.894814 4.690025 6.604121 5.190543 6.904763 8.373958 7.587643 3.365011 7.764944 3.826522 5.622826 5.275530 2.140089 3.404889 8.934240 1.083932 2.150846 7.867346 10.235922 8.872476 9.233583 7.226940 8.363655 6.962177 7.445015 7.060306 2.476502 4.312247 9.763635 9.390819 8.751169 0.000000 6.285181 8.818050 7.128650 5.244426 7.539455 4.639417 6.901803 9.551026 8.793472 3.859853 9.038901 3.360380 5.606802 6.335410 3.417667 2.145672 10.127138 2.153569 1.083854 7.487492 9.722969 9.797995 10.538467 8.699629 9.483361 8.075919 8.983224 7.678027 4.307801 2.501265 11.080275 10.345773 9.976759 2.469948 0.000000 8.072265 2.093271 2.659971 6.212786 6.234760 5.217467 3.924286 7.551395 7.173739 7.130155 8.323933 6.589553 4.917200 6.850979 8.511878 7.550912 9.003909 9.268762 8.856872 2.682388 1.091659 6.762570 8.316581 8.118715 6.929761 7.795319 9.173114 5.228648 9.090177 7.426155 9.680764 8.373064 9.690376 10.338406 9.678410 0.000000 8.051101 2.093114 2.659552 6.209764 6.252595 5.211062 3.923760 7.214121 7.169166 7.124827 7.761507 6.582532 4.913981 6.845145 8.507708 7.543397 8.195988 9.263784 8.850345 2.681785 1.091648 6.321936 8.026180 8.168137 7.121094 7.179419 8.712025 5.250043 9.087226 7.417894 8.935600 7.435039 8.783775 10.334061 9.671592 1.786734 0.000000 8.161901 2.023471 3.712214 6.619321 6.077596 6.085210 4.240873 6.807705 6.726507 7.747354 7.670210 7.447688 5.466860 6.951266 9.109860 8.561545 8.130559 10.035496 9.801843 3.245000 1.088587 5.871525 7.443455 7.770664 6.425134 7.310132 8.615730 5.071220 9.540237 8.577566 8.692844 7.388774 8.897592 11.082036 10.704641 1.788403 1.788354 0.000000 5.466832 3.980754 2.070504 3.175875 4.942441 1.014049 2.718324 7.007461 6.390683 3.233034 7.066874 2.165960 2.067347 4.539427 4.508928 2.923967 8.049483 4.893733 4.269479 2.640132 4.693811 6.720719 8.066792 6.924307 6.765053 6.122354 7.586042 4.392528 5.390777 2.869800 9.008402 7.800389 8.326895 5.974754 5.058577 4.665858 4.658323 5.715702 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3001428 0.2457750 0.1488009 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= 1.43D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.54D-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 8.47978642e-02 1.02519267e+00 1.26912700e-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 -0.007346087 -0.017345184 -0.001239727 0.013128822 -0.004324165 -0.002975471 -0.009973270 0.015145791 0.005829377 0.000035385 -0.003773600 -0.001292848 0.003912412 0.002564393 -0.002227222 -0.003658487 0.010200138 0.003270238 0.008329188 -0.001645978 -0.001795402 0.003042399 0.000362287 -0.000938431 0.003464739 -0.005450848 -0.003341762 -0.003713782 -0.003244831 -0.000594630 -0.001937795 -0.000244409 0.001523957 -0.004879839 0.001700435 0.001225216 0.001932074 0.000882964 -0.000092969 0.004797361 0.006145474 -0.000419447 0.000064422 -0.005473693 -0.001713185 -0.001985061 0.004571485 0.001516148 0.002068286 0.000152796 0.002589332 -0.003567034 -0.003487925 -0.000613945 -0.005014682 0.001433768 0.001027579 -0.003559945 -0.009752042 -0.002515973 0.007463465 0.010646977 0.002520964 -0.000042647 0.001719436 0.000044469 0.001091077 -0.001500207 -0.000159735 -0.001812397 -0.000407898 0.000650201 0.000238578 0.000568685 -0.001719980 -0.001129077 0.001124505 -0.000370651 -0.000773485 -0.001678136 -0.000206685 -0.000019416 0.001987799 0.001152156 0.001850168 -0.000152391 -0.000239875 0.000359807 0.001251082 0.000341607 0.001491408 -0.001792681 -0.000813542 0.000883477 0.002104526 -0.000499493 -0.000756921 -0.000373318 0.002315265 -0.001114918 -0.001183102 -0.000169124 -0.001542523 0.000402367 0.000246620 -0.002438670 -0.000461894 -0.001356567 -0.002078055 -0.001292669 0.001229041 0.001353010 -0.001340701 -0.000581461 0.001838010 0.001960765 0.000395958 0.017345184 0.003973375 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.420905456874 -989.420906545335 -0.000001088461 -989.420906551066 -0.000000005731 -989.420906555178 -0.000000004111 -989.420906555663 -0.000000000485 -989.420906555770 -0.000000000107 -989.420906555850 -0.000000000080 -989.420906556 7 9.853102756866e+02 -5.678792348484e+03 2.018598596960e+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) PT42704.200S Fri Mar 18 00:12:12 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 -0.452544 -0.120889 -0.405664 -0.196730 -0.197639 -0.274982 -0.628577 -0.250857 -0.092303 1.027181 -0.082486 0.377366 0.396139 -0.027346 -0.560276 -0.682379 -0.632381 -0.464682 -0.228852 0.243838 -0.141614 0.160204 0.156697 0.178030 0.172995 0.147125 0.149326 0.408099 0.177190 0.157887 0.142226 0.142477 0.144771 0.161938 0.163092 0.171943 0.172245 0.177112 0.412318 -0.00000 -19.16990 -19.11446 -19.10545 -14.39772 -14.38043 -14.33908 -14.31424 -10.32937 -10.32350 -10.31830 -10.23354 -10.23213 -10.21749 -10.20129 -10.18816 -10.18581 -10.18206 -10.17973 -10.16129 -10.15701 -10.15003 -1.11713 -1.08488 -1.05118 -1.02282 -0.94963 -0.93311 -0.92268 -0.86198 -0.79274 -0.76686 -0.76246 -0.73678 -0.72548 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0.24916 0.25582 0.25907 0.26498 0.26611 0.26911 0.27196 0.27600 0.27852 0.28117 0.28659 0.28819 0.29164 0.29275 0.30055 0.30386 0.30835 0.30977 0.31291 0.31800 0.31928 0.32273 0.32339 0.33211 0.33595 0.34249 0.34748 0.35236 0.35534 0.35643 0.36104 0.36344 0.38158 0.38206 0.38915 0.39591 0.40478 0.41291 0.41908 0.42824 0.43113 0.43834 0.44689 0.44988 0.45439 0.46128 0.46849 0.47207 0.47767 0.48906 0.49315 0.50806 0.51657 0.51918 0.52412 0.52940 0.53515 0.54048 0.54481 0.55191 0.55748 0.56577 0.57193 0.57736 0.58229 0.58266 0.59360 0.60497 0.60694 0.61338 0.61878 0.62204 0.63007 0.63872 0.64330 0.64469 0.64917 0.66002 0.66569 0.67229 0.67705 0.68543 0.69175 0.69356 0.70214 0.70433 0.71152 0.71605 0.71847 0.72263 0.72908 0.73431 0.73892 0.74185 0.74932 0.75325 0.75815 0.76271 0.77236 0.78147 0.78524 0.78795 0.80672 0.81371 0.82289 0.83714 0.84611 0.85370 0.86210 0.87143 0.88111 0.89098 0.90349 0.91185 0.92013 0.92275 0.92645 0.94464 0.95338 0.96347 0.97193 0.98139 0.98669 0.99381 1.00414 1.00894 1.01716 1.02228 1.02672 1.03372 1.03737 1.05082 1.06533 1.07182 1.07626 1.08905 1.09328 1.09730 1.10673 1.11962 1.12553 1.12840 1.14703 1.15322 1.15587 1.16433 1.17501 1.18319 1.19072 1.19960 1.20726 1.23588 1.23776 1.25436 1.27624 1.29206 1.29785 1.31068 1.32257 1.33437 1.34801 1.35450 1.36835 1.38170 1.39157 1.39955 1.41420 1.43343 1.44546 1.45577 1.47069 1.47386 1.49801 1.51566 1.51912 1.52655 1.53285 1.54599 1.55079 1.55284 1.55549 1.56267 1.56472 1.56873 1.57250 1.57867 1.59582 1.60639 1.60911 1.61658 1.62901 1.63327 1.64601 1.65175 1.65497 1.66671 1.68110 1.68908 1.69140 1.69531 1.70235 1.71197 1.72310 1.72944 1.74020 1.74768 1.74986 1.75269 1.75701 1.76493 1.79120 1.80642 1.81738 1.82616 1.83622 1.85119 1.86801 1.87306 1.87694 1.87918 1.88827 1.89427 1.90206 1.91256 1.91838 1.92963 1.93799 1.94959 1.96040 1.98385 1.99025 2.00830 2.01521 2.03002 2.04787 2.06093 2.06383 2.08657 2.09885 2.11633 2.11868 2.13635 2.14346 2.14718 2.17534 2.18620 2.19934 2.20785 2.21032 2.21658 2.23266 2.25130 2.27535 2.29666 2.30728 2.31507 2.33254 2.34368 2.35956 2.39138 2.39621 2.41664 2.42488 2.43340 2.44005 2.44217 2.46645 2.47946 2.48792 2.49695 2.52090 2.52331 2.53465 2.54270 2.54514 2.55128 2.55408 2.57086 2.58841 2.59659 2.61113 2.62341 2.62996 2.64102 2.65376 2.65745 2.67376 2.67550 2.70110 2.70860 2.71442 2.71950 2.72871 2.73491 2.74167 2.75228 2.76175 2.76882 2.77772 2.78810 2.79677 2.80696 2.81629 2.82189 2.82447 2.83109 2.84472 2.84906 2.86829 2.87540 2.87917 2.89032 2.90094 2.91200 2.92231 2.92695 2.94250 2.95966 2.96565 2.97087 2.98505 3.00030 3.01224 3.02877 3.04576 3.05152 3.07450 3.08543 3.12322 3.12842 3.20808 3.21502 3.25153 3.26471 3.30699 3.32250 3.35087 3.35434 3.36512 3.39892 3.41393 3.44029 3.46669 3.48835 3.52873 3.55061 3.57235 3.60860 3.63560 3.65116 3.67185 3.71535 3.75817 3.78357 3.79518 3.81634 3.82397 3.82791 3.85065 3.86825 3.87950 3.89906 3.90284 3.92173 3.93980 3.97007 3.97487 4.03706 4.04974 4.06596 4.10300 4.12037 4.12721 4.21916 4.22378 4.36002 4.46514 4.70600 4.78417 4.83942 4.88733 4.95496 4.97632 5.03982 5.09357 5.09701 5.18582 5.26268 5.33610 5.34846 5.43489 5.70800 5.82968 5.88757 23.62116 23.82109 23.85860 23.87725 23.88881 23.91410 23.91724 23.93872 23.95162 23.96693 23.98422 24.06204 24.09758 24.18612 35.52403 35.65017 35.70086 35.73142 49.92198 50.00617 50.05501 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 -0.438424 -0.144551 -0.402983 -0.150780 -0.238112 -0.282402 -0.623858 -0.179852 -0.148105 0.990046 -0.116269 0.357862 0.425564 -0.078256 -0.540685 -0.674726 -0.616794 -0.464736 -0.219183 0.236599 -0.127921 0.158516 0.155237 0.179633 0.174699 0.154608 0.153608 0.420535 0.179465 0.160399 0.143032 0.142286 0.145473 0.164679 0.165631 0.173149 0.173343 0.178959 0.414312 -0.00000 -2.25455010e-01 8.85389766e-01 2.47782499e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5730 2.2504 0.6298 2.4061 -102.1465 -125.8661 -126.8201 4.0710 -5.5917 -1.4601 16.1311 -7.5885 -8.5426 4.0710 -5.5917 -1.4601 -42.4900 91.4402 -8.3403 31.3809 -0.0194 4.4211 15.5254 17.2198 1.3150 5.0179 -4881.9129 -3688.8767 -639.4014 32.5478 -188.5043 319.9600 -26.8620 -19.1530 19.1851 -1401.1945 -1032.1370 -790.5322 43.1818 7.3735 -15.0354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4209066 5.842E-9 9.627E-6 12.4778863,-5.9922293,-6.485657,-1.927684,-3.8821636,-0.0465805 C01 [X(C14H18N4O3)] 0.0034136 0.9258946 0.1971008 0.000009272 -0.000012293 0.000008928 -0.000009754 -0.000019778 -0.000019957 0.000005451 -0.000030845 -0.000005790 0.000016082 -0.000015426 0.000003212 -0.000005581 -0.000005850 0.000029021 0.000021370 -0.000002324 0.000029184 -0.000006522 0.000003117 0.000016715 -0.000006081 0.000001156 -0.000007584 0.000002039 -0.000005182 0.000001863 0.000002916 0.000006301 -0.000002861 -0.000003318 0.000003405 0.000005989 0.000003036 0.000002319 -0.000007869 -0.000002628 0.000007333 -0.000006836 -0.000010280 0.000036926 -0.000033609 -0.000005358 0.000001410 -0.000000979 -0.000001439 -0.000000107 0.000001891 -0.000000004 0.000001691 0.000000339 0.000000109 0.000001503 -0.000000630 -0.000000531 0.000001722 0.000000842 0.000004317 0.000012897 -0.000007903 0.000004417 0.000032078 0.000015466 0.000001340 -0.000002907 0.000000733 -0.000002574 -0.000000060 0.000002933 -0.000004029 -0.000007759 0.000000748 -0.000004691 -0.000002657 -0.000000905 -0.000000599 -0.000001169 -0.000002246 0.000000421 0.000001326 0.000000391 -0.000003818 -0.000006324 0.000000693 0.000000319 -0.000001654 0.000002654 0.000000745 0.000001571 -0.000000654 0.000000407 -0.000000445 0.000002945 -0.000001370 -0.000000593 0.000001390 -0.000000421 0.000001348 0.000001170 -0.000000832 0.000000671 0.000003938 0.000000209 0.000002383 0.000000996 0.000000056 -0.000008928 -0.000007880 -0.000002577 -0.000003573 -0.000007613 0.000002212 -0.000004198 -0.000001632 -0.000002309 0.000012917 -0.000017093 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 CONF25 octanol 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 CONF25 octanol 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/octanol/CONF25/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 1.2261 1.3498 1.4428 1.2319 1.4176 1.3956 1.4436 1.4625 1.336 1.0221 1.388 1.3526 1.014 1.315 1.3631 1.5318 1.5312 1.0972 1.0968 1.0906 1.0929 1.402 1.3923 1.5301 1.0957 1.0963 1.3875 1.397 1.0777 1.3943 1.0832 1.0955 1.0955 1.0944 1.3997 1.0839 1.0839 1.0917 1.0916 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3657 108.393 123.5628 128.0366 122.8914 119.5027 117.1289 110.8342 128.0858 121.08 119.4458 114.0606 108.9665 107.606 109.7175 109.6136 106.5933 112.6255 108.224 107.333 110.6815 110.0001 107.8005 106.5101 133.1444 120.3443 112.5375 109.5118 109.1472 109.3357 109.7744 106.3434 107.058 130.3812 122.5604 107.2046 123.1855 129.6098 118.4848 126.0133 115.4986 117.3555 121.3927 121.2518 117.0214 120.9624 122.0161 111.186 111.1004 111.3635 107.6125 107.7034 107.6961 121.867 118.6787 119.4543 120.8513 119.4338 119.7149 122.021 109.7412 128.2378 110.6032 110.591 105.2802 109.8422 110.2247 110.2211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0417 -179.9925 -60.9853 60.9263 179.9652 0.0049 179.5872 179.0785 -1.3392 0.0217 179.9212 -178.9982 0.9013 -2.8014 176.5817 176.0825 -4.5344 -101.5984 21.0887 137.1872 70.2451 -167.0678 -50.9694 -4.5482 176.1221 -176.573 4.0974 0.0443 -179.7325 -179.9866 0.2366 -0.041 -179.9318 179.9873 0.0966 -179.9613 -0.086 179.6493 -0.3876 64.7235 -56.574 -175.595 -58.2428 -179.5403 61.4386 -173.4485 65.254 -53.7671 -179.832 -58.0042 58.0393 -57.2754 64.5525 -179.4041 59.4532 -178.719 -62.6755 -0.0289 179.7693 -179.6758 0.1225 -179.6553 0.3825 -0.1194 179.9185 -59.7267 60.1012 -179.8463 178.3456 -61.8265 58.2259 62.0467 -178.1254 -58.073 179.7205 -0.1971 -0.0263 -179.9439 0.0285 -179.9836 179.9907 -0.0214 -0.0664 179.9949 179.8503 -0.0885 0.0664 -179.9951 -179.9214 0.0172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00205 0.00259 0.00298 0.00352 0.00399 0.00474 0.00493 0.00876 0.00984 0.01224 0.01441 0.01575 0.01591 0.01699 0.01884 0.01984 0.02391 0.02583 0.02815 0.02988 0.03027 0.03373 0.03467 0.03606 0.03753 0.03782 0.03905 0.04322 0.04511 0.04545 0.04956 0.05662 0.07074 0.07336 0.08257 0.08279 0.08388 0.09738 0.09916 0.10646 0.10817 0.11739 0.11868 0.11921 0.12029 0.12157 0.12457 0.12604 0.13612 0.13737 0.15783 0.16393 0.17455 0.18566 0.18765 0.18905 0.19206 0.19300 0.20043 0.21324 0.22101 0.22269 0.22339 0.23165 0.23705 0.24302 0.24775 0.27097 0.27606 0.27891 0.29037 0.30731 0.31220 0.32147 0.32293 0.32529 0.32691 0.32717 0.32905 0.33064 0.33384 0.33416 0.33678 0.33960 0.34073 0.34477 0.35305 0.35644 0.35716 0.35839 0.36012 0.36734 0.37169 0.37625 0.39534 0.39917 0.41233 0.41741 0.45037 0.45711 0.46457 0.48287 0.49583 0.50310 0.51696 0.53549 0.73027 0.76161 0.77278 0.84349 Angle between quadratic step and forces= 77.40 degrees. 1 2 0.00101168 0.00000073 0.00000066 0.00000007 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 2.31703 2.55075 2.72644 2.32800 2.67887 2.63732 2.72796 2.76382 2.52474 1.93157 2.62300 2.55603 1.91628 2.48502 2.57598 2.89472 2.89354 2.07346 2.07267 2.06100 2.06537 2.64932 2.63099 2.89140 2.07058 2.07168 2.62207 2.63999 2.03661 2.63476 2.04691 2.07013 2.07019 2.06819 2.64504 2.04834 2.04819 2.06294 2.06292 2.05713 2.03096 1.89182 2.15658 2.23466 2.14486 2.08572 2.04429 1.93442 2.23552 2.11324 2.08472 1.99073 1.90182 1.87808 1.91493 1.91312 1.86040 1.96569 1.88887 1.87331 1.93176 1.91986 1.88147 1.85895 2.32381 2.10040 1.96415 1.91134 1.90498 1.90827 1.91592 1.85604 1.86852 2.27558 2.13908 1.87107 2.14999 2.26212 2.06795 2.19935 2.01583 2.04824 2.11870 2.11624 2.04241 2.11119 2.12958 1.94056 1.93907 1.94366 1.87819 1.87978 1.87965 2.12698 2.07133 2.08487 2.10925 2.08451 2.08942 2.12967 1.91535 2.23817 1.93039 1.93018 1.83749 1.91711 1.92378 1.92372 0.00073 -3.14146 -1.06439 1.06336 3.14099 0.00009 3.13439 3.12551 -0.02337 0.00038 3.14022 -3.12411 0.01573 -0.04889 3.08193 3.07322 -0.07914 -1.77323 0.36807 2.39437 1.22601 -2.91588 -0.88958 -0.07938 3.07391 -3.08178 0.07151 0.00077 -3.13692 -3.14136 0.00413 -0.00072 -3.14040 3.14137 0.00169 -3.14092 -0.00150 3.13547 -0.00676 1.12964 -0.98740 -3.06471 -1.01653 -3.13357 1.07231 -3.02725 1.13890 -0.93841 -3.13866 -1.01236 1.01298 -0.99964 1.12665 -3.13119 1.03765 -3.11923 -1.09389 -0.00051 3.13757 -3.13593 0.00214 -3.13558 0.00668 -0.00208 3.14017 -1.04243 1.04896 -3.13891 3.11272 -1.07908 1.01623 1.08292 -3.10888 -1.01356 3.13671 -0.00344 -0.00046 -3.14061 0.00050 -3.14131 3.14143 -0.00037 -0.00116 3.14150 3.13898 -0.00154 0.00116 -3.14151 -3.14022 0.00030 0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -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 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00008 -0.00001 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 0.00001 0.00003 -0.00003 0.00001 -0.00002 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 0.00004 -0.00004 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00012 -0.00002 0.00001 0.00001 -0.00010 -0.00000 -0.00005 -0.00002 -0.00000 -0.00002 0.00003 0.00001 -0.00000 -0.00004 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 -0.00015 -0.00002 -0.00000 0.00003 0.00002 0.00008 0.00007 -0.00000 0.00005 -0.00004 -0.00015 -0.00008 0.00002 0.00006 0.00001 0.00001 -0.00001 -0.00013 0.00000 0.00006 -0.00000 0.00007 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00006 0.00003 -0.00007 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00012 -0.00011 -0.00013 -0.00000 -0.00003 0.00006 0.00004 0.00007 0.00030 0.00030 -0.00159 -0.00161 -0.00154 -0.00005 0.00012 0.00052 0.00070 0.00020 0.00010 -0.00041 -0.00051 0.00048 0.00082 0.00117 0.00151 -0.00135 -0.00144 -0.00140 0.00015 0.00006 0.00010 0.00088 0.00051 -0.00059 -0.00096 0.00025 0.00001 -0.00155 -0.00179 -0.00028 -0.00017 0.00137 0.00149 -0.00088 -0.00101 -0.00013 -0.00012 0.00002 0.00011 0.00006 0.00004 0.00013 0.00008 0.00002 0.00011 0.00006 0.00045 0.00050 0.00046 0.00044 0.00048 0.00044 0.00043 0.00048 0.00043 -0.00012 0.00010 -0.00026 -0.00005 -0.00013 -0.00011 0.00006 0.00009 0.00018 0.00020 0.00018 0.00016 0.00018 0.00016 0.00015 0.00016 0.00015 0.00026 0.00023 -0.00001 -0.00004 -0.00002 0.00003 -0.00004 0.00001 0.00006 0.00000 0.00009 0.00003 -0.00004 0.00001 -0.00009 -0.00004 0.00004 -0.00005 0.00012 -0.00002 0.00001 0.00001 -0.00010 -0.00000 -0.00005 -0.00002 -0.00000 -0.00002 0.00003 0.00001 -0.00000 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-0.00059 -0.00096 0.00025 0.00001 -0.00155 -0.00179 -0.00028 -0.00017 0.00137 0.00149 -0.00088 -0.00101 -0.00013 -0.00012 0.00002 0.00011 0.00006 0.00004 0.00013 0.00008 0.00002 0.00011 0.00006 0.00045 0.00050 0.00046 0.00044 0.00048 0.00044 0.00043 0.00048 0.00043 -0.00012 0.00010 -0.00026 -0.00005 -0.00013 -0.00011 0.00006 0.00009 0.00018 0.00020 0.00018 0.00016 0.00018 0.00016 0.00015 0.00016 0.00015 0.00026 0.00023 -0.00001 -0.00004 -0.00002 0.00003 -0.00004 0.00001 0.00006 0.00000 0.00009 0.00003 -0.00004 0.00001 -0.00009 -0.00004 2.31707 2.55070 2.72657 2.32798 2.67888 2.63733 2.72786 2.76381 2.52469 1.93155 2.62300 2.55601 1.91630 2.48503 2.57598 2.89468 2.89355 2.07346 2.07266 2.06101 2.06537 2.64932 2.63100 2.89139 2.07058 2.07168 2.62208 2.63999 2.03662 2.63475 2.04691 2.07013 2.07019 2.06819 2.64504 2.04834 2.04819 2.06293 2.06288 2.05713 2.03082 1.89180 2.15657 2.23469 2.14488 2.08580 2.04436 1.93442 2.23556 2.11320 2.08457 1.99065 1.90185 1.87814 1.91494 1.91312 1.86039 1.96556 1.88887 1.87337 1.93175 1.91994 1.88148 1.85895 2.32381 2.10040 1.96418 1.91132 1.90493 1.90830 1.91593 1.85604 1.86852 2.27558 2.13907 1.87109 2.15003 2.26206 2.06798 2.19928 2.01588 2.04825 2.11869 2.11625 2.04242 2.11119 2.12958 1.94058 1.93907 1.94366 1.87819 1.87977 1.87964 2.12698 2.07133 2.08487 2.10925 2.08451 2.08942 2.12965 1.91547 2.23806 1.93025 1.93017 1.83746 1.91716 1.92382 1.92379 0.00103 -3.14116 -1.06598 1.06176 3.13944 0.00003 3.13451 3.12603 -0.02267 0.00058 3.14032 -3.12451 0.01522 -0.04841 3.08275 3.07439 -0.07763 -1.77458 0.36663 2.39296 1.22616 -2.91582 -0.88949 -0.07850 3.07442 -3.08237 0.07055 0.00102 -3.13691 3.14028 0.00234 -0.00100 -3.14057 -3.14044 0.00317 3.14139 -0.00251 3.13535 -0.00689 1.12966 -0.98729 -3.06465 -1.01649 -3.13344 1.07239 -3.02723 1.13900 -0.93836 -3.13821 -1.01186 1.01343 -0.99921 1.12714 -3.13075 1.03808 -3.11876 -1.09346 -0.00062 3.13767 -3.13620 0.00209 -3.13571 0.00657 -0.00202 3.14026 -1.04224 1.04916 -3.13873 3.11288 -1.07890 1.01640 1.08307 -3.10871 -1.01342 3.13697 -0.00321 -0.00047 -3.14066 0.00048 -3.14128 3.14139 -0.00037 -0.00110 3.14151 3.13906 -0.00151 0.00112 -3.14149 -3.14031 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.005919 0.001012 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.825518e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1685.4993238948 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 -0.0363771877 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.250650 0.000000 6.340365 2.258979 0.000000 2.296863 4.600942 4.173376 0.000000 2.283578 4.311800 5.044033 2.351476 0.000000 4.484626 4.178775 2.704351 2.212221 4.185258 0.000000 4.216223 2.218811 2.335496 2.384541 2.709155 2.413874 0.000000 3.755832 5.503625 6.783128 4.568327 2.491844 6.327466 4.593418 0.000000 2.862315 5.224029 6.328954 3.737768 1.462549 5.644775 4.016468 1.531820 0.000000 2.814508 5.728959 4.811486 1.417598 3.680644 2.243612 3.542441 5.785982 4.971558 0.000000 3.544766 6.231067 7.149922 4.546962 3.091444 6.326067 5.037696 1.531198 2.569745 5.525044 0.000000 4.163630 5.504195 4.079554 2.259351 4.589844 1.388034 3.541923 6.745352 5.996174 1.401962 6.534792 0.000000 3.615992 3.451667 2.777772 1.395607 2.882064 1.352591 1.315017 5.038386 4.336859 2.281625 5.192585 2.256461 0.000000 1.226119 5.027628 5.189765 1.443573 1.336037 3.620765 3.005135 3.407269 2.458922 2.521151 3.477185 3.649737 2.552322 0.000000 2.889182 7.087327 6.191678 2.578237 4.489056 3.564528 4.880449 6.384273 5.560906 1.392259 5.938851 2.424058 3.656850 3.173384 0.000000 5.242843 6.692448 4.990566 3.592265 5.941224 2.519414 4.861728 8.061003 7.320837 2.446349 7.737343 1.387542 3.612426 4.916471 2.852263 0.000000 5.015780 6.938500 7.969570 5.848524 4.487528 7.403661 6.067656 2.545901 3.927661 6.783541 1.530063 7.679224 6.332981 4.925747 7.205977 8.834837 0.000000 4.270685 8.035491 6.812251 3.768002 5.845754 4.108270 5.891477 7.749545 6.954654 2.382765 7.226749 2.742644 4.593491 4.547664 1.397023 2.429944 8.415302 0.000000 5.261648 7.873967 6.316480 4.162490 6.456150 3.716855 5.890641 8.486947 7.718488 2.776161 8.023153 2.372144 4.583423 5.259623 2.444491 1.394253 9.149802 1.399697 0.000000 5.573476 1.349799 1.231926 3.619862 3.997469 2.851184 1.363150 5.636735 5.196581 4.576454 6.134567 4.203528 2.312984 4.366938 5.962364 5.354308 6.986675 6.809181 6.563151 0.000000 7.677986 1.442772 2.655360 5.928174 5.751859 5.142899 3.555503 6.803938 6.612640 6.948378 7.534802 6.523658 4.676175 6.453669 8.331718 7.577307 8.098509 9.172891 8.852214 2.373451 0.000000 4.424797 4.730708 6.210977 4.719550 2.726256 6.172462 4.198448 1.097228 2.154745 6.025926 2.163823 6.795972 4.881888 3.805622 6.817927 8.141508 2.770404 8.149669 8.730860 5.044768 5.941653 0.000000 4.533470 6.323245 7.764980 5.581386 3.406783 7.388088 5.589162 1.096807 2.136779 6.780997 2.162184 7.790077 6.083062 4.336211 7.293869 9.101752 2.785635 8.670947 9.477545 6.587069 7.564638 1.759047 0.000000 2.477963 6.202935 7.118554 3.985071 2.079955 6.083573 4.784876 2.171638 1.090633 5.015883 2.807548 6.203134 4.861239 2.561193 5.337813 7.446405 4.235129 6.726635 7.651872 6.047492 7.612543 3.066704 2.509561 0.000000 3.725695 5.116469 6.465447 4.368226 2.070273 6.103765 4.250833 2.164769 1.092944 5.655589 3.503353 6.585567 4.774387 3.222269 6.322933 7.931096 4.707152 7.702778 8.406738 5.288322 6.431198 2.496049 2.425768 1.764314 0.000000 3.085458 5.721242 6.356961 3.720333 2.762118 5.381162 4.331979 2.160064 2.801994 4.630155 1.095706 5.564015 4.339919 2.887062 5.118470 6.739731 2.156814 6.359669 7.067447 5.439014 7.034729 2.521439 3.065839 3.118531 3.812941 0.000000 3.268909 7.092023 7.885623 4.784620 3.447647 6.754201 5.695875 2.155822 2.796811 5.599420 1.096283 6.760526 5.669153 3.578447 5.763864 7.892382 2.162846 7.041506 7.994667 6.895816 8.445316 3.064416 2.502100 2.590634 3.770803 1.754546 0.000000 3.158826 3.290540 4.173326 2.456506 1.022145 3.793183 1.867787 2.910233 2.157831 3.873677 3.624450 4.494206 2.441011 2.018714 4.920483 5.880938 4.838610 6.196971 6.601187 3.057937 4.729947 2.742540 3.849202 2.997192 2.441734 3.207782 4.199730 0.000000 2.320261 7.524828 6.908084 2.925302 4.327773 4.402467 5.309791 5.994015 5.164127 2.159418 5.502957 3.409123 4.216725 3.003874 1.077729 3.929973 6.809613 2.162266 3.422875 6.516632 8.848868 6.582951 6.806609 4.754558 5.969931 4.819996 5.151122 4.959962 0.000000 6.240212 6.836983 4.887874 4.410258 6.719811 2.846982 5.259423 8.845565 8.141699 3.426419 8.562397 2.155232 4.131441 5.803487 3.935334 1.083181 9.595097 3.422111 2.172220 5.488640 7.539796 8.822910 9.906791 8.354345 8.698254 7.540087 8.801201 6.527626 5.013060 0.000000 5.654205 7.630914 8.842677 6.698454 5.091606 8.351471 6.880745 2.810937 4.245472 7.674630 2.180052 8.633531 7.218789 5.642178 8.046329 9.813123 1.095463 9.290960 10.094141 7.798921 8.770102 3.124005 2.603834 4.463411 4.881126 3.076014 2.528878 5.491053 7.559519 10.599506 0.000000 5.542830 6.363471 7.495977 5.972466 4.645683 7.271176 5.788334 2.812559 4.244345 6.986686 2.179006 7.718666 6.215406 5.221357 7.586840 8.898616 1.095497 8.774502 9.364333 6.531569 7.408014 2.588989 3.153183 4.786504 4.909767 2.519356 3.079781 4.764297 7.329211 9.563594 1.768160 0.000000 5.290965 7.636694 8.436779 6.165150 5.151125 7.664035 6.624559 3.500050 4.743342 6.914028 2.181497 7.801597 6.723137 5.344949 7.201508 8.846003 1.094441 8.308953 9.058695 7.551974 8.785065 3.779389 3.788521 4.919225 5.622524 2.499834 2.505862 5.546972 6.796817 9.612115 1.768333 1.768277 0.000000 4.779687 9.073383 7.894814 4.690025 6.604121 5.190543 6.904763 8.373958 7.587643 3.365011 7.764944 3.826522 5.622826 5.275530 2.140089 3.404889 8.934240 1.083932 2.150846 7.867346 10.235922 8.872476 9.233583 7.226940 8.363655 6.962177 7.445015 7.060306 2.476502 4.312247 9.763635 9.390819 8.751169 0.000000 6.285181 8.818050 7.128650 5.244426 7.539455 4.639417 6.901803 9.551026 8.793472 3.859853 9.038901 3.360380 5.606802 6.335410 3.417667 2.145672 10.127138 2.153569 1.083854 7.487492 9.722969 9.797995 10.538467 8.699629 9.483361 8.075919 8.983224 7.678027 4.307801 2.501265 11.080275 10.345773 9.976759 2.469948 0.000000 8.072265 2.093271 2.659971 6.212786 6.234760 5.217467 3.924286 7.551395 7.173739 7.130155 8.323933 6.589553 4.917200 6.850979 8.511878 7.550912 9.003909 9.268762 8.856872 2.682388 1.091659 6.762570 8.316581 8.118715 6.929761 7.795319 9.173114 5.228648 9.090177 7.426155 9.680764 8.373064 9.690376 10.338406 9.678410 0.000000 8.051101 2.093114 2.659552 6.209764 6.252595 5.211062 3.923760 7.214121 7.169166 7.124827 7.761507 6.582532 4.913981 6.845145 8.507708 7.543397 8.195988 9.263784 8.850345 2.681785 1.091648 6.321936 8.026180 8.168137 7.121094 7.179419 8.712025 5.250043 9.087226 7.417894 8.935600 7.435039 8.783775 10.334061 9.671592 1.786734 0.000000 8.161901 2.023471 3.712214 6.619321 6.077596 6.085210 4.240873 6.807705 6.726507 7.747354 7.670210 7.447688 5.466860 6.951266 9.109860 8.561545 8.130559 10.035496 9.801843 3.245000 1.088587 5.871525 7.443455 7.770664 6.425134 7.310132 8.615730 5.071220 9.540237 8.577566 8.692844 7.388774 8.897592 11.082036 10.704641 1.788403 1.788354 0.000000 5.466832 3.980754 2.070504 3.175875 4.942441 1.014049 2.718324 7.007461 6.390683 3.233034 7.066874 2.165960 2.067347 4.539427 4.508928 2.923967 8.049483 4.893733 4.269479 2.640132 4.693811 6.720719 8.066792 6.924307 6.765053 6.122354 7.586042 4.392528 5.390777 2.869800 9.008402 7.800389 8.326895 5.974754 5.058577 4.665858 4.658323 5.715702 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3001428 0.2457750 0.1488009 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= 1.43D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.54D-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 -989.420906555825 -989.420906556 1 9.853102752096e+02 -5.678792342656e+03 2.018598591610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.64D+02 7.81D+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= 4.06D+01 1.21D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 3.30D-01 6.95D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.44D-03 3.10D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.93D-06 1.36D-04. 100 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.42D-09 4.36D-06. 41 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 6.08D-12 2.94D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 7.71D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 729 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.267 49.426 336.530 -29.532 15.007 186.806 362.545 44.385 363.405 -35.679 19.800 205.958 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28735.800S Fri Mar 18 01:12:13 2022 -19.16990 -19.11446 -19.10545 -14.39772 -14.38043 -14.33908 -14.31424 -10.32937 -10.32350 -10.31830 -10.23354 -10.23213 -10.21749 -10.20129 -10.18816 -10.18581 -10.18206 -10.17973 -10.16129 -10.15701 -10.15003 -1.11713 -1.08488 -1.05118 -1.02282 -0.94963 -0.93310 -0.92268 -0.86198 -0.79274 -0.76686 -0.76246 -0.73678 -0.72548 -0.69443 -0.65505 -0.64356 -0.62942 -0.59610 -0.59192 -0.58004 -0.55249 -0.54688 -0.54289 -0.52446 -0.50787 -0.48993 -0.48700 -0.48215 -0.46580 -0.45735 -0.45569 -0.45097 -0.44479 -0.43889 -0.43330 -0.41896 -0.41826 -0.41114 -0.38270 -0.38059 -0.37216 -0.37043 -0.36653 -0.36287 -0.34661 -0.33889 -0.33444 -0.32530 -0.32341 -0.31426 -0.30610 -0.29574 -0.28179 -0.27046 -0.25292 -0.23191 -0.04651 -0.02197 -0.00417 0.00099 0.01398 0.01659 0.02215 0.02567 0.02940 0.03162 0.03999 0.04177 0.04538 0.04802 0.05349 0.05503 0.05728 0.06357 0.06700 0.06928 0.07374 0.07722 0.07886 0.08152 0.08494 0.08836 0.09095 0.09967 0.10342 0.10586 0.11244 0.11526 0.12049 0.12508 0.12808 0.13116 0.13230 0.13690 0.14312 0.14537 0.15013 0.15035 0.15458 0.15608 0.15935 0.16026 0.16383 0.16944 0.17109 0.17698 0.17773 0.17983 0.18127 0.18766 0.18894 0.19202 0.19482 0.19692 0.19971 0.20260 0.20417 0.20672 0.21050 0.21327 0.21648 0.22152 0.22276 0.22415 0.22733 0.22966 0.23202 0.23763 0.23895 0.24372 0.24774 0.24834 0.24916 0.25582 0.25907 0.26498 0.26611 0.26911 0.27196 0.27600 0.27852 0.28117 0.28659 0.28819 0.29164 0.29275 0.30055 0.30386 0.30835 0.30977 0.31291 0.31800 0.31928 0.32273 0.32339 0.33211 0.33595 0.34249 0.34748 0.35236 0.35534 0.35643 0.36104 0.36344 0.38158 0.38206 0.38915 0.39591 0.40478 0.41291 0.41908 0.42824 0.43113 0.43834 0.44689 0.44988 0.45439 0.46128 0.46849 0.47207 0.47767 0.48906 0.49315 0.50806 0.51657 0.51918 0.52412 0.52940 0.53515 0.54048 0.54481 0.55191 0.55748 0.56577 0.57193 0.57736 0.58229 0.58266 0.59360 0.60497 0.60694 0.61338 0.61878 0.62204 0.63007 0.63872 0.64330 0.64469 0.64917 0.66002 0.66569 0.67229 0.67705 0.68543 0.69175 0.69356 0.70214 0.70433 0.71152 0.71605 0.71847 0.72263 0.72908 0.73431 0.73892 0.74185 0.74932 0.75325 0.75815 0.76271 0.77236 0.78147 0.78524 0.78795 0.80672 0.81371 0.82289 0.83714 0.84611 0.85370 0.86210 0.87143 0.88111 0.89098 0.90349 0.91185 0.92013 0.92275 0.92645 0.94464 0.95338 0.96347 0.97193 0.98139 0.98669 0.99381 1.00414 1.00894 1.01716 1.02228 1.02672 1.03372 1.03737 1.05082 1.06533 1.07182 1.07626 1.08905 1.09328 1.09730 1.10673 1.11962 1.12553 1.12840 1.14703 1.15322 1.15587 1.16433 1.17501 1.18319 1.19072 1.19960 1.20726 1.23588 1.23776 1.25436 1.27624 1.29206 1.29785 1.31068 1.32257 1.33437 1.34801 1.35450 1.36835 1.38170 1.39157 1.39955 1.41420 1.43343 1.44546 1.45577 1.47069 1.47386 1.49801 1.51566 1.51912 1.52655 1.53285 1.54599 1.55079 1.55284 1.55549 1.56267 1.56472 1.56873 1.57250 1.57867 1.59582 1.60639 1.60911 1.61658 1.62901 1.63327 1.64601 1.65175 1.65497 1.66671 1.68110 1.68908 1.69140 1.69531 1.70235 1.71197 1.72310 1.72944 1.74020 1.74768 1.74986 1.75269 1.75701 1.76493 1.79120 1.80642 1.81738 1.82616 1.83622 1.85119 1.86801 1.87306 1.87694 1.87918 1.88827 1.89427 1.90206 1.91256 1.91838 1.92963 1.93799 1.94959 1.96040 1.98385 1.99025 2.00830 2.01521 2.03002 2.04787 2.06093 2.06383 2.08657 2.09885 2.11633 2.11868 2.13635 2.14346 2.14718 2.17534 2.18620 2.19934 2.20785 2.21032 2.21658 2.23266 2.25130 2.27535 2.29666 2.30728 2.31507 2.33254 2.34368 2.35956 2.39138 2.39621 2.41664 2.42488 2.43340 2.44005 2.44217 2.46645 2.47946 2.48792 2.49695 2.52090 2.52331 2.53465 2.54270 2.54514 2.55128 2.55408 2.57086 2.58841 2.59659 2.61113 2.62341 2.62996 2.64102 2.65376 2.65745 2.67376 2.67550 2.70110 2.70860 2.71442 2.71950 2.72871 2.73491 2.74167 2.75228 2.76175 2.76882 2.77772 2.78810 2.79677 2.80696 2.81629 2.82189 2.82447 2.83109 2.84472 2.84906 2.86829 2.87540 2.87917 2.89032 2.90094 2.91200 2.92231 2.92695 2.94250 2.95966 2.96565 2.97087 2.98505 3.00030 3.01224 3.02877 3.04576 3.05152 3.07450 3.08543 3.12322 3.12842 3.20808 3.21502 3.25153 3.26471 3.30699 3.32250 3.35087 3.35434 3.36512 3.39892 3.41393 3.44029 3.46669 3.48835 3.52873 3.55061 3.57235 3.60860 3.63560 3.65116 3.67185 3.71535 3.75817 3.78357 3.79518 3.81634 3.82397 3.82791 3.85065 3.86825 3.87950 3.89906 3.90284 3.92173 3.93980 3.97007 3.97487 4.03706 4.04974 4.06596 4.10300 4.12037 4.12721 4.21916 4.22378 4.36002 4.46514 4.70600 4.78417 4.83942 4.88733 4.95496 4.97632 5.03982 5.09357 5.09701 5.18582 5.26268 5.33610 5.34846 5.43489 5.70800 5.82968 5.88757 23.62116 23.82109 23.85860 23.87725 23.88881 23.91410 23.91724 23.93872 23.95162 23.96693 23.98422 24.06204 24.09758 24.18612 35.52403 35.65017 35.70086 35.73142 49.92198 50.00617 50.05501 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 -0.438424 -0.144551 -0.402983 -0.150780 -0.238113 -0.282402 -0.623858 -0.179852 -0.148105 0.990046 -0.116269 0.357862 0.425564 -0.078256 -0.540686 -0.674726 -0.616794 -0.464737 -0.219183 0.236599 -0.127921 0.158516 0.155237 0.179633 0.174699 0.154608 0.153608 0.420535 0.179465 0.160399 0.143032 0.142286 0.145473 0.164679 0.165631 0.173149 0.173343 0.178959 0.414312 -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 -0.438424 -0.144551 -0.402983 -0.150780 0.182422 0.131911 -0.623858 0.133902 0.206227 0.990046 0.191947 0.357862 0.425564 -0.078256 -0.361220 -0.514327 -0.186002 -0.300057 -0.053551 0.236599 0.397530 -0.00000 -2.25456332e-01 8.85391240e-01 2.47782926e-01 3.46267367e+02 4.94257308e+01 3.36529722e+02 -2.95323479e+01 1.50066930e+01 1.86805620e+02 -7.8630 -7.1700 -0.0005 0.0002 0.0007 7.4271 11.3970 28.8636 39.7770 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 11.2704 28.8130 39.5075 59.1763 65.6193 77.9199 84.4451 88.2891 126.0697 131.6872 173.2370 178.2379 215.3928 239.5170 251.6679 258.6273 272.7887 291.8387 309.8594 347.3502 353.6793 386.5337 402.2357 414.4461 433.8001 528.5049 553.8131 576.4077 601.2548 632.9631 649.8733 697.0478 732.3485 735.5134 748.1945 755.4071 757.7979 762.0927 770.7333 797.8972 802.4639 840.8349 866.4717 874.5431 896.5759 940.3835 953.5795 958.5960 986.8889 992.8150 997.2670 1032.9863 1042.7997 1066.0242 1101.6300 1124.7079 1129.3816 1153.3698 1170.4931 1171.8203 1177.7613 1209.5995 1215.6167 1231.3023 1263.9353 1271.7938 1282.3905 1294.4243 1313.8167 1329.1201 1346.9972 1354.2927 1390.9459 1392.5773 1403.0277 1407.9110 1412.0544 1466.9058 1474.3146 1477.2884 1479.8909 1482.9602 1484.0675 1486.3788 1493.5540 1495.8430 1507.6568 1587.8816 1612.7277 1636.7386 1646.7315 1660.7322 1718.0803 3004.6284 3010.7448 3014.3906 3030.8320 3045.5245 3049.3231 3056.7992 3072.6744 3075.7113 3111.5089 3121.8879 3153.6609 3175.4780 3188.5037 3200.4126 3254.4858 3362.6305 3558.3658 3.9626 4.6327 5.1088 7.1658 5.3102 1.6989 3.9162 3.8999 3.4240 3.6712 3.5134 1.3093 4.4517 3.9829 1.3278 2.5094 5.7616 4.6664 5.7958 3.3501 5.1764 4.3974 5.1253 7.2570 3.2596 2.4929 6.4924 3.4317 1.1382 6.3975 6.4083 1.7970 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0.755 1.499 1.013 23 0.768 1.465 0.954 24 0.778 1.439 0.911 25 0.795 1.397 0.846 26 0.883 1.187 0.591 27 0.909 1.131 0.536 28 0.933 1.082 0.492 29 0.959 1.029 0.448 0.520497e+24 23.716418 54.609072 0.323464e+09 8.509826 19.594597 0.100000e+01 0.000000 0.000000 0.194250e+09 8.288361 19.084655 0.828385e+07 6.918232 15.929819 nol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5731 2.2504 0.6298 2.4061 -102.1464 -125.8661 -126.8201 4.0710 -5.5917 -1.4601 16.1311 -7.5886 -8.5426 4.0710 -5.5917 -1.4601 -42.4901 91.4402 -8.3403 31.3809 -0.0194 4.4211 15.5254 17.2198 1.3149 5.0179 -4881.9130 -3688.8769 -639.4014 32.5477 -188.5043 319.9599 -26.8620 -19.1530 19.1851 -1401.1947 -1032.1371 -790.5322 43.1818 7.3735 -15.0354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4209066 3.265E-9 9.626E-6 0.3169896 0.3370681 -989.0838385 -989.0828943 -989.155478 12.4778859,-5.9922309,-6.485655,-1.9276971,-3.8821631,-0.0465802 C01 [X(C14H18N4O3)] 0.0034127 0.9258964 0.1971011 -1.1576015 -0.2721954 0.04101 -0.4712786 -1.8259979 -0.1311752 0.0463817 -0.1384655 -0.5567754 -2.1981455 -1.0615085 0.1249465 -0.7517443 -1.3007987 -0.0305709 0.1785602 0.0191247 -0.4256644 -1.0229117 0.5225233 0.188942 -0.1235601 -1.8402094 -0.2196603 0.0665845 -0.3496409 -0.577363 -1.4609758 0.3859928 0.281513 0.128144 -2.0190797 -0.3320146 0.2599302 -0.4107405 -0.2567948 -1.7883241 0.1165113 0.1348516 0.0992321 -0.954334 -0.0315976 0.3459364 -0.0255542 -0.6152932 -1.8207574 -0.3183086 0.2054853 0.2140173 -0.6713637 -0.1043174 0.3295718 -0.0107803 -0.347668 -2.5080821 -1.5059936 0.0966208 -1.6351374 -2.7879705 -0.1239892 0.058901 -0.1879783 -0.4954612 0.0889768 0.0433319 -0.0305654 0.0883175 0.1863549 0.0183292 0.0144125 0.0487434 0.0251635 0.6616417 -0.272049 -0.0012676 -0.4796238 0.4505144 0.0433017 -0.1723158 0.0400912 0.3339149 1.1105069 -0.0609845 -0.1823265 -0.232052 -0.2512753 -0.0091987 -0.2496979 -0.037104 0.0884952 0.0902761 -0.0003767 0.0088538 -0.0247916 0.1874913 0.0390569 -0.0146951 0.0371531 0.1051978 0.5890502 0.3023372 -0.0328217 0.8812907 0.352781 -0.1049524 0.0762102 -0.0096528 0.0806358 3.0553139 1.5279589 -0.2058085 0.3634979 2.0049355 0.2107135 -0.4114355 0.0199312 0.4690953 2.7445992 -0.3315557 -0.4369699 0.0421373 2.8179969 0.3810158 -0.5085184 0.4099583 0.5986266 0.0785941 0.1648312 -0.0148696 0.0889378 0.0889528 0.0314376 -0.0272856 0.0171395 -0.1542129 0.1030958 -0.0014704 -0.0544737 0.0483293 0.0102442 0.0307988 -0.0454604 0.0422894 -0.1769328 0.1251644 -0.0036027 -0.0352024 0.0124511 0.1398759 0.0472604 -0.0475664 0.0441251 0.0270585 -0.2626587 -0.1511505 -0.0178769 0.1235229 0.093582 0.0361283 0.0387911 0.0850539 -0.2002084 -0.0986632 -0.00824 -0.0224626 -0.254411 -0.1367005 0.0601189 -0.0708297 0.0118534 -0.1792019 2.8614569 0.7191387 -0.2933863 1.5677302 3.6840728 0.3082082 -0.1236065 0.4916251 0.5781391 0.5420994 0.2826041 0.0148412 0.4695471 0.9680355 0.0291401 0.0569201 0.0666867 0.3499331 0.016592 -0.0993532 -0.0248793 -0.1383226 -0.1477169 -0.0429281 -0.0588289 -0.046851 -0.0050736 -0.1442926 0.1273867 0.0812635 0.1821924 -0.038449 -0.043993 0.0283845 -0.0175363 0.0130856 0.002264 -0.063768 -0.0741957 0.0239416 -0.0677607 -0.0783643 -0.017826 -0.0347807 0.065261 -0.0774696 0.0374159 0.0898936 0.0279986 0.0225628 0.1153832 0.1175861 0.0644026 -0.1085919 -0.131065 0.1170596 0.0567388 0.1452075 -0.0414119 -0.0324812 0.0670411 -0.0293046 0.0126039 -0.0024757 -0.1108309 -0.04411 -0.1208167 -0.1372957 -0.0495638 -0.0639859 -0.0673941 -0.0190162 0.2411139 -0.052538 0.0020585 -0.1025466 0.7905749 0.0795277 -0.0236366 0.0701556 0.3626349 0.1765143 0.0249553 0.0112362 0.0142678 0.0567957 -0.0306405 0.0073949 -0.0321457 0.1860123 0.1026498 0.0279235 0.0226982 0.0427359 -0.0239927 -0.051575 0.0272157 -0.0491965 0.1857975 -0.1087636 0.145621 0.0018151 0.152919 -0.0311041 -0.0281152 0.0601451 -0.061472 0.0275489 0.0146766 -0.0758331 -0.0761081 -0.1196052 -0.1386454 -0.1015262 -0.0578033 -0.0489064 0.0259628 -0.0053333 -0.0623702 0.101179 -0.0430149 0.0325615 0.1188488 0.0518752 0.115845 -0.1428469 0.0055197 -0.1074501 0.0119899 -0.1094485 -0.013294 -0.0200475 0.0131165 -0.0196097 0.1834601 -0.0983204 0.0212859 0.056182 0.0194701 0.1072877 -0.0192938 0.0565074 -0.0195598 0.1738604 0.0204162 0.0435766 -0.0957372 -0.0836998 -0.0864923 0.0475721 -0.0759298 0.0845011 -0.0104709 0.0657928 -0.0205137 0.0633438 -0.1113404 -0.0369332 -0.0096926 -0.0003164 -0.0881163 -0.1041365 -0.1285489 -0.0548422 0.0338114 0.000109 0.0367659 -0.015662 0.0451591 -0.0061719 0.1096869 0.3180743 0.0244815 0.0137873 0.0653962 0.51944 0.0145181 0.0231129 0.0222822 0.373538 370.7619427|38.9814627|314.9249344|-23.8528282|15.5887815|183.9158322 0.000009286 -0.000012270 0.000008929 -0.000009748 -0.000019775 -0.000019954 0.000005465 -0.000030857 -0.000005795 0.000016094 -0.000015398 0.000003217 -0.000005562 -0.000005855 0.000029006 0.000021400 -0.000002389 0.000029164 -0.000006522 0.000003114 0.000016713 -0.000006093 0.000001153 -0.000007575 0.000002055 -0.000005197 0.000001865 0.000002905 0.000006346 -0.000002847 -0.000003315 0.000003411 0.000005991 0.000002969 0.000002319 -0.000007856 -0.000002677 0.000007340 -0.000006826 -0.000010321 0.000036876 -0.000033604 -0.000005334 0.000001425 -0.000000983 -0.000001401 -0.000000148 0.000001871 -0.000000007 0.000001699 0.000000336 0.000000062 0.000001553 -0.000000610 -0.000000503 0.000001795 0.000000851 0.000004307 0.000012897 -0.000007903 0.000004424 0.000032090 0.000015465 0.000001341 -0.000002904 0.000000733 -0.000002572 -0.000000060 0.000002932 -0.000004030 -0.000007756 0.000000749 -0.000004690 -0.000002653 -0.000000909 -0.000000595 -0.000001172 -0.000002249 0.000000421 0.000001326 0.000000390 -0.000003812 -0.000006296 0.000000699 0.000000324 -0.000001680 0.000002651 0.000000751 0.000001551 -0.000000661 0.000000408 -0.000000446 0.000002945 -0.000001372 -0.000000598 0.000001388 -0.000000420 0.000001348 0.000001170 -0.000000840 0.000000649 0.000003938 0.000000220 0.000002373 0.000000993 0.000000057 -0.000008932 -0.000007878 -0.000002577 -0.000003575 -0.000007615 0.000002208 -0.000004200 -0.000001631 -0.000002307 0.000012897 -0.000017098 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 18-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF25 octanol 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 1685.4993238948 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 -0.0363771877 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.250650 0.000000 6.340365 2.258979 0.000000 2.296863 4.600942 4.173376 0.000000 2.283578 4.311800 5.044033 2.351476 0.000000 4.484626 4.178775 2.704351 2.212221 4.185258 0.000000 4.216223 2.218811 2.335496 2.384541 2.709155 2.413874 0.000000 3.755832 5.503625 6.783128 4.568327 2.491844 6.327466 4.593418 0.000000 2.862315 5.224029 6.328954 3.737768 1.462549 5.644775 4.016468 1.531820 0.000000 2.814508 5.728959 4.811486 1.417598 3.680644 2.243612 3.542441 5.785982 4.971558 0.000000 3.544766 6.231067 7.149922 4.546962 3.091444 6.326067 5.037696 1.531198 2.569745 5.525044 0.000000 4.163630 5.504195 4.079554 2.259351 4.589844 1.388034 3.541923 6.745352 5.996174 1.401962 6.534792 0.000000 3.615992 3.451667 2.777772 1.395607 2.882064 1.352591 1.315017 5.038386 4.336859 2.281625 5.192585 2.256461 0.000000 1.226119 5.027628 5.189765 1.443573 1.336037 3.620765 3.005135 3.407269 2.458922 2.521151 3.477185 3.649737 2.552322 0.000000 2.889182 7.087327 6.191678 2.578237 4.489056 3.564528 4.880449 6.384273 5.560906 1.392259 5.938851 2.424058 3.656850 3.173384 0.000000 5.242843 6.692448 4.990566 3.592265 5.941224 2.519414 4.861728 8.061003 7.320837 2.446349 7.737343 1.387542 3.612426 4.916471 2.852263 0.000000 5.015780 6.938500 7.969570 5.848524 4.487528 7.403661 6.067656 2.545901 3.927661 6.783541 1.530063 7.679224 6.332981 4.925747 7.205977 8.834837 0.000000 4.270685 8.035491 6.812251 3.768002 5.845754 4.108270 5.891477 7.749545 6.954654 2.382765 7.226749 2.742644 4.593491 4.547664 1.397023 2.429944 8.415302 0.000000 5.261648 7.873967 6.316480 4.162490 6.456150 3.716855 5.890641 8.486947 7.718488 2.776161 8.023153 2.372144 4.583423 5.259623 2.444491 1.394253 9.149802 1.399697 0.000000 5.573476 1.349799 1.231926 3.619862 3.997469 2.851184 1.363150 5.636735 5.196581 4.576454 6.134567 4.203528 2.312984 4.366938 5.962364 5.354308 6.986675 6.809181 6.563151 0.000000 7.677986 1.442772 2.655360 5.928174 5.751859 5.142899 3.555503 6.803938 6.612640 6.948378 7.534802 6.523658 4.676175 6.453669 8.331718 7.577307 8.098509 9.172891 8.852214 2.373451 0.000000 4.424797 4.730708 6.210977 4.719550 2.726256 6.172462 4.198448 1.097228 2.154745 6.025926 2.163823 6.795972 4.881888 3.805622 6.817927 8.141508 2.770404 8.149669 8.730860 5.044768 5.941653 0.000000 4.533470 6.323245 7.764980 5.581386 3.406783 7.388088 5.589162 1.096807 2.136779 6.780997 2.162184 7.790077 6.083062 4.336211 7.293869 9.101752 2.785635 8.670947 9.477545 6.587069 7.564638 1.759047 0.000000 2.477963 6.202935 7.118554 3.985071 2.079955 6.083573 4.784876 2.171638 1.090633 5.015883 2.807548 6.203134 4.861239 2.561193 5.337813 7.446405 4.235129 6.726635 7.651872 6.047492 7.612543 3.066704 2.509561 0.000000 3.725695 5.116469 6.465447 4.368226 2.070273 6.103765 4.250833 2.164769 1.092944 5.655589 3.503353 6.585567 4.774387 3.222269 6.322933 7.931096 4.707152 7.702778 8.406738 5.288322 6.431198 2.496049 2.425768 1.764314 0.000000 3.085458 5.721242 6.356961 3.720333 2.762118 5.381162 4.331979 2.160064 2.801994 4.630155 1.095706 5.564015 4.339919 2.887062 5.118470 6.739731 2.156814 6.359669 7.067447 5.439014 7.034729 2.521439 3.065839 3.118531 3.812941 0.000000 3.268909 7.092023 7.885623 4.784620 3.447647 6.754201 5.695875 2.155822 2.796811 5.599420 1.096283 6.760526 5.669153 3.578447 5.763864 7.892382 2.162846 7.041506 7.994667 6.895816 8.445316 3.064416 2.502100 2.590634 3.770803 1.754546 0.000000 3.158826 3.290540 4.173326 2.456506 1.022145 3.793183 1.867787 2.910233 2.157831 3.873677 3.624450 4.494206 2.441011 2.018714 4.920483 5.880938 4.838610 6.196971 6.601187 3.057937 4.729947 2.742540 3.849202 2.997192 2.441734 3.207782 4.199730 0.000000 2.320261 7.524828 6.908084 2.925302 4.327773 4.402467 5.309791 5.994015 5.164127 2.159418 5.502957 3.409123 4.216725 3.003874 1.077729 3.929973 6.809613 2.162266 3.422875 6.516632 8.848868 6.582951 6.806609 4.754558 5.969931 4.819996 5.151122 4.959962 0.000000 6.240212 6.836983 4.887874 4.410258 6.719811 2.846982 5.259423 8.845565 8.141699 3.426419 8.562397 2.155232 4.131441 5.803487 3.935334 1.083181 9.595097 3.422111 2.172220 5.488640 7.539796 8.822910 9.906791 8.354345 8.698254 7.540087 8.801201 6.527626 5.013060 0.000000 5.654205 7.630914 8.842677 6.698454 5.091606 8.351471 6.880745 2.810937 4.245472 7.674630 2.180052 8.633531 7.218789 5.642178 8.046329 9.813123 1.095463 9.290960 10.094141 7.798921 8.770102 3.124005 2.603834 4.463411 4.881126 3.076014 2.528878 5.491053 7.559519 10.599506 0.000000 5.542830 6.363471 7.495977 5.972466 4.645683 7.271176 5.788334 2.812559 4.244345 6.986686 2.179006 7.718666 6.215406 5.221357 7.586840 8.898616 1.095497 8.774502 9.364333 6.531569 7.408014 2.588989 3.153183 4.786504 4.909767 2.519356 3.079781 4.764297 7.329211 9.563594 1.768160 0.000000 5.290965 7.636694 8.436779 6.165150 5.151125 7.664035 6.624559 3.500050 4.743342 6.914028 2.181497 7.801597 6.723137 5.344949 7.201508 8.846003 1.094441 8.308953 9.058695 7.551974 8.785065 3.779389 3.788521 4.919225 5.622524 2.499834 2.505862 5.546972 6.796817 9.612115 1.768333 1.768277 0.000000 4.779687 9.073383 7.894814 4.690025 6.604121 5.190543 6.904763 8.373958 7.587643 3.365011 7.764944 3.826522 5.622826 5.275530 2.140089 3.404889 8.934240 1.083932 2.150846 7.867346 10.235922 8.872476 9.233583 7.226940 8.363655 6.962177 7.445015 7.060306 2.476502 4.312247 9.763635 9.390819 8.751169 0.000000 6.285181 8.818050 7.128650 5.244426 7.539455 4.639417 6.901803 9.551026 8.793472 3.859853 9.038901 3.360380 5.606802 6.335410 3.417667 2.145672 10.127138 2.153569 1.083854 7.487492 9.722969 9.797995 10.538467 8.699629 9.483361 8.075919 8.983224 7.678027 4.307801 2.501265 11.080275 10.345773 9.976759 2.469948 0.000000 8.072265 2.093271 2.659971 6.212786 6.234760 5.217467 3.924286 7.551395 7.173739 7.130155 8.323933 6.589553 4.917200 6.850979 8.511878 7.550912 9.003909 9.268762 8.856872 2.682388 1.091659 6.762570 8.316581 8.118715 6.929761 7.795319 9.173114 5.228648 9.090177 7.426155 9.680764 8.373064 9.690376 10.338406 9.678410 0.000000 8.051101 2.093114 2.659552 6.209764 6.252595 5.211062 3.923760 7.214121 7.169166 7.124827 7.761507 6.582532 4.913981 6.845145 8.507708 7.543397 8.195988 9.263784 8.850345 2.681785 1.091648 6.321936 8.026180 8.168137 7.121094 7.179419 8.712025 5.250043 9.087226 7.417894 8.935600 7.435039 8.783775 10.334061 9.671592 1.786734 0.000000 8.161901 2.023471 3.712214 6.619321 6.077596 6.085210 4.240873 6.807705 6.726507 7.747354 7.670210 7.447688 5.466860 6.951266 9.109860 8.561545 8.130559 10.035496 9.801843 3.245000 1.088587 5.871525 7.443455 7.770664 6.425134 7.310132 8.615730 5.071220 9.540237 8.577566 8.692844 7.388774 8.897592 11.082036 10.704641 1.788403 1.788354 0.000000 5.466832 3.980754 2.070504 3.175875 4.942441 1.014049 2.718324 7.007461 6.390683 3.233034 7.066874 2.165960 2.067347 4.539427 4.508928 2.923967 8.049483 4.893733 4.269479 2.640132 4.693811 6.720719 8.066792 6.924307 6.765053 6.122354 7.586042 4.392528 5.390777 2.869800 9.008402 7.800389 8.326895 5.974754 5.058577 4.665858 4.658323 5.715702 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3001428 0.2457750 0.1488009 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= 1.43D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.54D-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 -989.420906555813 -989.420906556 1 9.853102752456e+02 -5.678792339705e+03 2.018598588622e+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. 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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 -0.438424 -0.144551 -0.402983 -0.150780 -0.238112 -0.282402 -0.623858 -0.179852 -0.148105 0.990046 -0.116269 0.357862 0.425564 -0.078256 -0.540685 -0.674726 -0.616794 -0.464736 -0.219183 0.236599 -0.127921 0.158516 0.155237 0.179633 0.174699 0.154608 0.153608 0.420535 0.179465 0.160399 0.143032 0.142286 0.145473 0.164679 0.165631 0.173149 0.173343 0.178959 0.414312 -0.00000 -0.5730 2.2504 0.6298 2.4061 -102.1465 -125.8661 -126.8201 4.0710 -5.5917 -1.4601 16.1311 -7.5885 -8.5426 4.0710 -5.5917 -1.4601 -42.4900 91.4402 -8.3403 31.3808 -0.0194 4.4211 15.5254 17.2198 1.3150 5.0179 -4881.9130 -3688.8768 -639.4014 32.5479 -188.5042 319.9601 -26.8620 -19.1530 19.1851 -1401.1944 -1032.1370 -790.5322 43.1818 7.3735 -15.0354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 18-Mar-2022 0 Wavefunction benomyl CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4209066 RMSD=4.184e-09 Dipole=0.0034142,0.9258935,0.1971003 Quadrupole=12.4778865,-5.99223,-6.4856565,-1.9276738,-3.8821615,-0.0465811 PG=C01 [X(C14H18N4O3)] 0 -0.2924551921 -2.5022040681 -0.7707723395 0 2.4723006857 3.0826517642 -0.2848334646 0 0.3658026821 3.7260871145 0.2168051698 0 -0.6728474834 -0.274583619 -0.3601784487 0 1.4612854495 -1.0529469614 -0.9676878568 0 -1.4531150448 1.7252754263 0.1742990739 0 0.9030274972 1.5141969117 -0.3061422871 0 3.3910874168 -2.3389055575 -0.0558432011 0 2.4909652104 -2.0493294405 -1.2609981014 0 -2.0642874503 -0.4123940902 -0.1267550469 0 2.6627137088 -2.9834213576 1.1267971672 0 -2.5400715756 0.862766842 0.2095350988 0 -0.3240611589 1.0626969071 -0.1658894721 0 0.1898071268 -1.3762851473 -0.7151212142 0 -2.9361125461 -1.4965005609 -0.1816990583 0 -3.8739419228 1.1090119422 0.5018116133 0 3.592498909 -3.2534904496 2.3115562228 0 -4.2804128862 -1.2547154402 0.1116783356 0 -4.7452970431 0.0218989763 0.4482624083 0 1.1585204694 2.8366877175 -0.0965760706 0 2.901859773 4.4472888711 -0.0981888952 0 3.8664052098 -1.4041652681 0.267024545 0 4.1980054764 -2.999543462 -0.3955890713 0 1.9970192396 -2.9604679947 -1.6005915954 0 3.0894205715 -1.6645960477 -2.0906717107 0 1.8426391395 -2.3326798816 1.4501929155 0 2.200611173 -3.9211507039 0.7967029671 0 1.7306419231 -0.076917367 -0.8277139044 0 -2.5888809963 -2.4836341116 -0.4395691891 0 -4.2136529437 2.1051951029 0.7577331679 0 4.4092074592 -3.9264692627 2.0284893037 0 4.0411306607 -2.3246726932 2.6805288377 0 3.0533804552 -3.7161781913 3.1440664999 0 -4.9779460947 -2.0836035102 0.0756051912 0 -5.7959266879 0.1700033215 0.6695801922 0 2.3958905767 5.1091813846 -0.8036054529 0 2.7050050654 4.7753259991 0.9242271545 0 3.9731627802 4.4397832845 -0.2912555201 0 -1.4383642753 2.7211072779 0.3650796428 Gaussian 16 18-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF25 octanol 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 1685.4993238948 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 -0.0363771877 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.250650 0.000000 6.340365 2.258979 0.000000 2.296863 4.600942 4.173376 0.000000 2.283578 4.311800 5.044033 2.351476 0.000000 4.484626 4.178775 2.704351 2.212221 4.185258 0.000000 4.216223 2.218811 2.335496 2.384541 2.709155 2.413874 0.000000 3.755832 5.503625 6.783128 4.568327 2.491844 6.327466 4.593418 0.000000 2.862315 5.224029 6.328954 3.737768 1.462549 5.644775 4.016468 1.531820 0.000000 2.814508 5.728959 4.811486 1.417598 3.680644 2.243612 3.542441 5.785982 4.971558 0.000000 3.544766 6.231067 7.149922 4.546962 3.091444 6.326067 5.037696 1.531198 2.569745 5.525044 0.000000 4.163630 5.504195 4.079554 2.259351 4.589844 1.388034 3.541923 6.745352 5.996174 1.401962 6.534792 0.000000 3.615992 3.451667 2.777772 1.395607 2.882064 1.352591 1.315017 5.038386 4.336859 2.281625 5.192585 2.256461 0.000000 1.226119 5.027628 5.189765 1.443573 1.336037 3.620765 3.005135 3.407269 2.458922 2.521151 3.477185 3.649737 2.552322 0.000000 2.889182 7.087327 6.191678 2.578237 4.489056 3.564528 4.880449 6.384273 5.560906 1.392259 5.938851 2.424058 3.656850 3.173384 0.000000 5.242843 6.692448 4.990566 3.592265 5.941224 2.519414 4.861728 8.061003 7.320837 2.446349 7.737343 1.387542 3.612426 4.916471 2.852263 0.000000 5.015780 6.938500 7.969570 5.848524 4.487528 7.403661 6.067656 2.545901 3.927661 6.783541 1.530063 7.679224 6.332981 4.925747 7.205977 8.834837 0.000000 4.270685 8.035491 6.812251 3.768002 5.845754 4.108270 5.891477 7.749545 6.954654 2.382765 7.226749 2.742644 4.593491 4.547664 1.397023 2.429944 8.415302 0.000000 5.261648 7.873967 6.316480 4.162490 6.456150 3.716855 5.890641 8.486947 7.718488 2.776161 8.023153 2.372144 4.583423 5.259623 2.444491 1.394253 9.149802 1.399697 0.000000 5.573476 1.349799 1.231926 3.619862 3.997469 2.851184 1.363150 5.636735 5.196581 4.576454 6.134567 4.203528 2.312984 4.366938 5.962364 5.354308 6.986675 6.809181 6.563151 0.000000 7.677986 1.442772 2.655360 5.928174 5.751859 5.142899 3.555503 6.803938 6.612640 6.948378 7.534802 6.523658 4.676175 6.453669 8.331718 7.577307 8.098509 9.172891 8.852214 2.373451 0.000000 4.424797 4.730708 6.210977 4.719550 2.726256 6.172462 4.198448 1.097228 2.154745 6.025926 2.163823 6.795972 4.881888 3.805622 6.817927 8.141508 2.770404 8.149669 8.730860 5.044768 5.941653 0.000000 4.533470 6.323245 7.764980 5.581386 3.406783 7.388088 5.589162 1.096807 2.136779 6.780997 2.162184 7.790077 6.083062 4.336211 7.293869 9.101752 2.785635 8.670947 9.477545 6.587069 7.564638 1.759047 0.000000 2.477963 6.202935 7.118554 3.985071 2.079955 6.083573 4.784876 2.171638 1.090633 5.015883 2.807548 6.203134 4.861239 2.561193 5.337813 7.446405 4.235129 6.726635 7.651872 6.047492 7.612543 3.066704 2.509561 0.000000 3.725695 5.116469 6.465447 4.368226 2.070273 6.103765 4.250833 2.164769 1.092944 5.655589 3.503353 6.585567 4.774387 3.222269 6.322933 7.931096 4.707152 7.702778 8.406738 5.288322 6.431198 2.496049 2.425768 1.764314 0.000000 3.085458 5.721242 6.356961 3.720333 2.762118 5.381162 4.331979 2.160064 2.801994 4.630155 1.095706 5.564015 4.339919 2.887062 5.118470 6.739731 2.156814 6.359669 7.067447 5.439014 7.034729 2.521439 3.065839 3.118531 3.812941 0.000000 3.268909 7.092023 7.885623 4.784620 3.447647 6.754201 5.695875 2.155822 2.796811 5.599420 1.096283 6.760526 5.669153 3.578447 5.763864 7.892382 2.162846 7.041506 7.994667 6.895816 8.445316 3.064416 2.502100 2.590634 3.770803 1.754546 0.000000 3.158826 3.290540 4.173326 2.456506 1.022145 3.793183 1.867787 2.910233 2.157831 3.873677 3.624450 4.494206 2.441011 2.018714 4.920483 5.880938 4.838610 6.196971 6.601187 3.057937 4.729947 2.742540 3.849202 2.997192 2.441734 3.207782 4.199730 0.000000 2.320261 7.524828 6.908084 2.925302 4.327773 4.402467 5.309791 5.994015 5.164127 2.159418 5.502957 3.409123 4.216725 3.003874 1.077729 3.929973 6.809613 2.162266 3.422875 6.516632 8.848868 6.582951 6.806609 4.754558 5.969931 4.819996 5.151122 4.959962 0.000000 6.240212 6.836983 4.887874 4.410258 6.719811 2.846982 5.259423 8.845565 8.141699 3.426419 8.562397 2.155232 4.131441 5.803487 3.935334 1.083181 9.595097 3.422111 2.172220 5.488640 7.539796 8.822910 9.906791 8.354345 8.698254 7.540087 8.801201 6.527626 5.013060 0.000000 5.654205 7.630914 8.842677 6.698454 5.091606 8.351471 6.880745 2.810937 4.245472 7.674630 2.180052 8.633531 7.218789 5.642178 8.046329 9.813123 1.095463 9.290960 10.094141 7.798921 8.770102 3.124005 2.603834 4.463411 4.881126 3.076014 2.528878 5.491053 7.559519 10.599506 0.000000 5.542830 6.363471 7.495977 5.972466 4.645683 7.271176 5.788334 2.812559 4.244345 6.986686 2.179006 7.718666 6.215406 5.221357 7.586840 8.898616 1.095497 8.774502 9.364333 6.531569 7.408014 2.588989 3.153183 4.786504 4.909767 2.519356 3.079781 4.764297 7.329211 9.563594 1.768160 0.000000 5.290965 7.636694 8.436779 6.165150 5.151125 7.664035 6.624559 3.500050 4.743342 6.914028 2.181497 7.801597 6.723137 5.344949 7.201508 8.846003 1.094441 8.308953 9.058695 7.551974 8.785065 3.779389 3.788521 4.919225 5.622524 2.499834 2.505862 5.546972 6.796817 9.612115 1.768333 1.768277 0.000000 4.779687 9.073383 7.894814 4.690025 6.604121 5.190543 6.904763 8.373958 7.587643 3.365011 7.764944 3.826522 5.622826 5.275530 2.140089 3.404889 8.934240 1.083932 2.150846 7.867346 10.235922 8.872476 9.233583 7.226940 8.363655 6.962177 7.445015 7.060306 2.476502 4.312247 9.763635 9.390819 8.751169 0.000000 6.285181 8.818050 7.128650 5.244426 7.539455 4.639417 6.901803 9.551026 8.793472 3.859853 9.038901 3.360380 5.606802 6.335410 3.417667 2.145672 10.127138 2.153569 1.083854 7.487492 9.722969 9.797995 10.538467 8.699629 9.483361 8.075919 8.983224 7.678027 4.307801 2.501265 11.080275 10.345773 9.976759 2.469948 0.000000 8.072265 2.093271 2.659971 6.212786 6.234760 5.217467 3.924286 7.551395 7.173739 7.130155 8.323933 6.589553 4.917200 6.850979 8.511878 7.550912 9.003909 9.268762 8.856872 2.682388 1.091659 6.762570 8.316581 8.118715 6.929761 7.795319 9.173114 5.228648 9.090177 7.426155 9.680764 8.373064 9.690376 10.338406 9.678410 0.000000 8.051101 2.093114 2.659552 6.209764 6.252595 5.211062 3.923760 7.214121 7.169166 7.124827 7.761507 6.582532 4.913981 6.845145 8.507708 7.543397 8.195988 9.263784 8.850345 2.681785 1.091648 6.321936 8.026180 8.168137 7.121094 7.179419 8.712025 5.250043 9.087226 7.417894 8.935600 7.435039 8.783775 10.334061 9.671592 1.786734 0.000000 8.161901 2.023471 3.712214 6.619321 6.077596 6.085210 4.240873 6.807705 6.726507 7.747354 7.670210 7.447688 5.466860 6.951266 9.109860 8.561545 8.130559 10.035496 9.801843 3.245000 1.088587 5.871525 7.443455 7.770664 6.425134 7.310132 8.615730 5.071220 9.540237 8.577566 8.692844 7.388774 8.897592 11.082036 10.704641 1.788403 1.788354 0.000000 5.466832 3.980754 2.070504 3.175875 4.942441 1.014049 2.718324 7.007461 6.390683 3.233034 7.066874 2.165960 2.067347 4.539427 4.508928 2.923967 8.049483 4.893733 4.269479 2.640132 4.693811 6.720719 8.066792 6.924307 6.765053 6.122354 7.586042 4.392528 5.390777 2.869800 9.008402 7.800389 8.326895 5.974754 5.058577 4.665858 4.658323 5.715702 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3001428 0.2457750 0.1488009 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= 1.43D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.54D-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 -989.420906555813 -989.420906556 1 9.853102752456e+02 -5.678792339705e+03 2.018598588622e+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 4.4464 278.84 0.5310 0.000 77 78 0.69103 -989.257503839 2 Singlet-A 4.8779 254.18 0.0219 0.000 76 78 0.49597 76 79 -0.10090 77 79 0.47386 3 Singlet-A 5.1193 242.19 0.1949 0.000 74 78 -0.17562 75 78 -0.15007 76 78 0.44121 76 80 -0.16417 77 79 -0.41375 77 80 -0.20201 4 Singlet-A 5.1658 240.01 0.0180 0.000 74 78 0.65607 74 80 -0.12763 76 78 0.13108 77 79 -0.11440 5 Singlet-A 5.4770 226.37 0.0346 0.000 75 78 0.66382 77 80 -0.17810 6 Singlet-A 5.5546 223.21 0.3173 0.000 76 79 -0.44883 77 79 -0.21473 77 80 0.46545 7 Singlet-A 5.5965 221.54 0.0010 0.000 77 81 0.68704 8 Singlet-A 5.8216 212.97 0.0003 0.000 73 78 0.63638 73 79 -0.23442 73 88 0.10274 9 Singlet-A 5.9622 207.95 0.3453 0.000 72 78 0.17046 73 78 -0.10442 75 78 0.12691 75 79 -0.14669 76 78 0.12345 76 79 0.47242 77 80 0.39703 10 Singlet-A 6.0375 205.36 0.0094 0.000 77 82 0.68330 77 85 0.12520 PT11714.900S Fri Mar 18 01:37:24 2022 -19.16990 -19.11446 -19.10545 -14.39772 -14.38043 -14.33908 -14.31424 -10.32937 -10.32350 -10.31830 -10.23354 -10.23213 -10.21750 -10.20129 -10.18816 -10.18581 -10.18206 -10.17973 -10.16129 -10.15701 -10.15003 -1.11713 -1.08488 -1.05118 -1.02282 -0.94963 -0.93310 -0.92268 -0.86198 -0.79274 -0.76686 -0.76246 -0.73678 -0.72548 -0.69443 -0.65505 -0.64356 -0.62942 -0.59610 -0.59192 -0.58004 -0.55249 -0.54688 -0.54289 -0.52446 -0.50787 -0.48993 -0.48700 -0.48215 -0.46580 -0.45735 -0.45569 -0.45097 -0.44479 -0.43889 -0.43330 -0.41896 -0.41826 -0.41114 -0.38270 -0.38059 -0.37216 -0.37043 -0.36653 -0.36287 -0.34661 -0.33889 -0.33444 -0.32530 -0.32341 -0.31426 -0.30610 -0.29574 -0.28179 -0.27046 -0.25292 -0.23191 -0.04651 -0.02197 -0.00417 0.00099 0.01398 0.01659 0.02215 0.02567 0.02940 0.03162 0.03999 0.04177 0.04538 0.04802 0.05349 0.05503 0.05728 0.06357 0.06700 0.06928 0.07374 0.07722 0.07886 0.08152 0.08494 0.08836 0.09095 0.09967 0.10342 0.10586 0.11244 0.11526 0.12049 0.12508 0.12808 0.13116 0.13230 0.13690 0.14312 0.14537 0.15013 0.15035 0.15458 0.15608 0.15935 0.16026 0.16383 0.16944 0.17109 0.17698 0.17773 0.17983 0.18127 0.18766 0.18894 0.19202 0.19482 0.19692 0.19971 0.20260 0.20417 0.20672 0.21050 0.21327 0.21648 0.22152 0.22276 0.22415 0.22733 0.22966 0.23202 0.23763 0.23895 0.24372 0.24774 0.24834 0.24916 0.25582 0.25907 0.26498 0.26611 0.26911 0.27196 0.27600 0.27852 0.28117 0.28659 0.28819 0.29164 0.29275 0.30055 0.30386 0.30835 0.30977 0.31291 0.31800 0.31928 0.32273 0.32339 0.33211 0.33595 0.34249 0.34748 0.35236 0.35534 0.35643 0.36104 0.36344 0.38158 0.38206 0.38915 0.39591 0.40478 0.41291 0.41908 0.42824 0.43113 0.43834 0.44689 0.44988 0.45439 0.46128 0.46849 0.47207 0.47767 0.48906 0.49315 0.50806 0.51657 0.51918 0.52412 0.52940 0.53515 0.54048 0.54481 0.55191 0.55748 0.56577 0.57193 0.57736 0.58229 0.58266 0.59360 0.60497 0.60694 0.61338 0.61878 0.62204 0.63007 0.63872 0.64330 0.64469 0.64917 0.66002 0.66569 0.67229 0.67705 0.68543 0.69175 0.69356 0.70214 0.70433 0.71152 0.71605 0.71847 0.72263 0.72908 0.73431 0.73892 0.74185 0.74932 0.75325 0.75815 0.76271 0.77236 0.78147 0.78524 0.78795 0.80672 0.81371 0.82289 0.83714 0.84611 0.85370 0.86210 0.87143 0.88111 0.89098 0.90349 0.91185 0.92013 0.92275 0.92645 0.94464 0.95338 0.96347 0.97193 0.98139 0.98669 0.99381 1.00414 1.00894 1.01716 1.02228 1.02672 1.03372 1.03737 1.05082 1.06533 1.07182 1.07626 1.08905 1.09328 1.09730 1.10673 1.11962 1.12553 1.12840 1.14703 1.15322 1.15587 1.16433 1.17501 1.18319 1.19072 1.19960 1.20726 1.23588 1.23776 1.25436 1.27624 1.29206 1.29785 1.31068 1.32257 1.33437 1.34801 1.35450 1.36835 1.38170 1.39157 1.39955 1.41420 1.43343 1.44546 1.45577 1.47069 1.47386 1.49801 1.51566 1.51912 1.52655 1.53285 1.54599 1.55079 1.55284 1.55549 1.56267 1.56472 1.56873 1.57250 1.57867 1.59582 1.60639 1.60911 1.61658 1.62901 1.63327 1.64601 1.65175 1.65497 1.66671 1.68110 1.68908 1.69140 1.69531 1.70235 1.71197 1.72310 1.72944 1.74020 1.74768 1.74986 1.75269 1.75701 1.76493 1.79120 1.80642 1.81738 1.82616 1.83622 1.85119 1.86801 1.87306 1.87694 1.87918 1.88827 1.89427 1.90206 1.91256 1.91838 1.92963 1.93799 1.94959 1.96040 1.98385 1.99025 2.00830 2.01521 2.03002 2.04787 2.06093 2.06383 2.08657 2.09885 2.11633 2.11868 2.13635 2.14346 2.14718 2.17534 2.18620 2.19934 2.20785 2.21032 2.21658 2.23266 2.25130 2.27535 2.29666 2.30728 2.31507 2.33254 2.34368 2.35956 2.39138 2.39621 2.41664 2.42488 2.43340 2.44005 2.44217 2.46645 2.47946 2.48792 2.49695 2.52090 2.52331 2.53465 2.54270 2.54514 2.55128 2.55408 2.57086 2.58841 2.59659 2.61113 2.62341 2.62996 2.64102 2.65376 2.65745 2.67376 2.67550 2.70110 2.70860 2.71442 2.71950 2.72871 2.73491 2.74167 2.75228 2.76175 2.76882 2.77772 2.78810 2.79677 2.80696 2.81629 2.82189 2.82447 2.83109 2.84472 2.84906 2.86829 2.87540 2.87917 2.89032 2.90094 2.91200 2.92231 2.92695 2.94250 2.95966 2.96565 2.97087 2.98505 3.00030 3.01224 3.02877 3.04576 3.05152 3.07450 3.08543 3.12322 3.12842 3.20808 3.21502 3.25153 3.26471 3.30699 3.32250 3.35087 3.35434 3.36512 3.39892 3.41393 3.44029 3.46669 3.48835 3.52873 3.55061 3.57235 3.60860 3.63560 3.65116 3.67185 3.71535 3.75817 3.78357 3.79518 3.81634 3.82397 3.82791 3.85065 3.86825 3.87950 3.89906 3.90284 3.92173 3.93980 3.97007 3.97487 4.03706 4.04974 4.06596 4.10300 4.12037 4.12721 4.21916 4.22378 4.36002 4.46514 4.70600 4.78417 4.83942 4.88733 4.95496 4.97632 5.03982 5.09357 5.09701 5.18582 5.26268 5.33610 5.34846 5.43489 5.70800 5.82968 5.88757 23.62116 23.82109 23.85860 23.87725 23.88881 23.91410 23.91724 23.93872 23.95162 23.96693 23.98422 24.06204 24.09758 24.18612 35.52403 35.65017 35.70086 35.73142 49.92198 50.00617 50.05501 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 -0.438424 -0.144551 -0.402983 -0.150780 -0.238112 -0.282402 -0.623858 -0.179852 -0.148105 0.990046 -0.116269 0.357862 0.425564 -0.078256 -0.540685 -0.674726 -0.616794 -0.464736 -0.219183 0.236599 -0.127921 0.158516 0.155237 0.179633 0.174699 0.154608 0.153608 0.420535 0.179465 0.160399 0.143032 0.142286 0.145473 0.164679 0.165631 0.173149 0.173343 0.178959 0.414312 -0.00000 -0.5730 2.2504 0.6298 2.4061 -102.1465 -125.8661 -126.8201 4.0710 -5.5917 -1.4601 16.1311 -7.5885 -8.5426 4.0710 -5.5917 -1.4601 -42.4900 91.4402 -8.3403 31.3808 -0.0194 4.4211 15.5254 17.2198 1.3150 5.0179 -4881.9130 -3688.8768 -639.4014 32.5479 -188.5042 319.9601 -26.8620 -19.1530 19.1851 -1401.1944 -1032.1370 -790.5322 43.1818 7.3735 -15.0354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 18-Mar-2022 0 Electronic spectrum benomyl CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4209066 RMSD=4.025e-09 PG=C01 [X(C14H18N4O3)] 0 -0.2924551921 -2.5022040681 -0.7707723395 0 2.4723006857 3.0826517642 -0.2848334646 0 0.3658026821 3.7260871145 0.2168051698 0 -0.6728474834 -0.274583619 -0.3601784487 0 1.4612854495 -1.0529469614 -0.9676878568 0 -1.4531150448 1.7252754263 0.1742990739 0 0.9030274972 1.5141969117 -0.3061422871 0 3.3910874168 -2.3389055575 -0.0558432011 0 2.4909652104 -2.0493294405 -1.2609981014 0 -2.0642874503 -0.4123940902 -0.1267550469 0 2.6627137088 -2.9834213576 1.1267971672 0 -2.5400715756 0.862766842 0.2095350988 0 -0.3240611589 1.0626969071 -0.1658894721 0 0.1898071268 -1.3762851473 -0.7151212142 0 -2.9361125461 -1.4965005609 -0.1816990583 0 -3.8739419228 1.1090119422 0.5018116133 0 3.592498909 -3.2534904496 2.3115562228 0 -4.2804128862 -1.2547154402 0.1116783356 0 -4.7452970431 0.0218989763 0.4482624083 0 1.1585204694 2.8366877175 -0.0965760706 0 2.901859773 4.4472888711 -0.0981888952 0 3.8664052098 -1.4041652681 0.267024545 0 4.1980054764 -2.999543462 -0.3955890713 0 1.9970192396 -2.9604679947 -1.6005915954 0 3.0894205715 -1.6645960477 -2.0906717107 0 1.8426391395 -2.3326798816 1.4501929155 0 2.200611173 -3.9211507039 0.7967029671 0 1.7306419231 -0.076917367 -0.8277139044 0 -2.5888809963 -2.4836341116 -0.4395691891 0 -4.2136529437 2.1051951029 0.7577331679 0 4.4092074592 -3.9264692627 2.0284893037 0 4.0411306607 -2.3246726932 2.6805288377 0 3.0533804552 -3.7161781913 3.1440664999 0 -4.9779460947 -2.0836035102 0.0756051912 0 -5.7959266879 0.1700033215 0.6695801922 0 2.3958905767 5.1091813846 -0.8036054529 0 2.7050050654 4.7753259991 0.9242271545 0 3.9731627802 4.4397832845 -0.2912555201 0 -1.4383642753 2.7211072779 0.3650796428 Gaussian 16 18-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/oct #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF25 octanol 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 1685.4993238948 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 -0.0363771877 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.250650 0.000000 6.340365 2.258979 0.000000 2.296863 4.600942 4.173376 0.000000 2.283578 4.311800 5.044033 2.351476 0.000000 4.484626 4.178775 2.704351 2.212221 4.185258 0.000000 4.216223 2.218811 2.335496 2.384541 2.709155 2.413874 0.000000 3.755832 5.503625 6.783128 4.568327 2.491844 6.327466 4.593418 0.000000 2.862315 5.224029 6.328954 3.737768 1.462549 5.644775 4.016468 1.531820 0.000000 2.814508 5.728959 4.811486 1.417598 3.680644 2.243612 3.542441 5.785982 4.971558 0.000000 3.544766 6.231067 7.149922 4.546962 3.091444 6.326067 5.037696 1.531198 2.569745 5.525044 0.000000 4.163630 5.504195 4.079554 2.259351 4.589844 1.388034 3.541923 6.745352 5.996174 1.401962 6.534792 0.000000 3.615992 3.451667 2.777772 1.395607 2.882064 1.352591 1.315017 5.038386 4.336859 2.281625 5.192585 2.256461 0.000000 1.226119 5.027628 5.189765 1.443573 1.336037 3.620765 3.005135 3.407269 2.458922 2.521151 3.477185 3.649737 2.552322 0.000000 2.889182 7.087327 6.191678 2.578237 4.489056 3.564528 4.880449 6.384273 5.560906 1.392259 5.938851 2.424058 3.656850 3.173384 0.000000 5.242843 6.692448 4.990566 3.592265 5.941224 2.519414 4.861728 8.061003 7.320837 2.446349 7.737343 1.387542 3.612426 4.916471 2.852263 0.000000 5.015780 6.938500 7.969570 5.848524 4.487528 7.403661 6.067656 2.545901 3.927661 6.783541 1.530063 7.679224 6.332981 4.925747 7.205977 8.834837 0.000000 4.270685 8.035491 6.812251 3.768002 5.845754 4.108270 5.891477 7.749545 6.954654 2.382765 7.226749 2.742644 4.593491 4.547664 1.397023 2.429944 8.415302 0.000000 5.261648 7.873967 6.316480 4.162490 6.456150 3.716855 5.890641 8.486947 7.718488 2.776161 8.023153 2.372144 4.583423 5.259623 2.444491 1.394253 9.149802 1.399697 0.000000 5.573476 1.349799 1.231926 3.619862 3.997469 2.851184 1.363150 5.636735 5.196581 4.576454 6.134567 4.203528 2.312984 4.366938 5.962364 5.354308 6.986675 6.809181 6.563151 0.000000 7.677986 1.442772 2.655360 5.928174 5.751859 5.142899 3.555503 6.803938 6.612640 6.948378 7.534802 6.523658 4.676175 6.453669 8.331718 7.577307 8.098509 9.172891 8.852214 2.373451 0.000000 4.424797 4.730708 6.210977 4.719550 2.726256 6.172462 4.198448 1.097228 2.154745 6.025926 2.163823 6.795972 4.881888 3.805622 6.817927 8.141508 2.770404 8.149669 8.730860 5.044768 5.941653 0.000000 4.533470 6.323245 7.764980 5.581386 3.406783 7.388088 5.589162 1.096807 2.136779 6.780997 2.162184 7.790077 6.083062 4.336211 7.293869 9.101752 2.785635 8.670947 9.477545 6.587069 7.564638 1.759047 0.000000 2.477963 6.202935 7.118554 3.985071 2.079955 6.083573 4.784876 2.171638 1.090633 5.015883 2.807548 6.203134 4.861239 2.561193 5.337813 7.446405 4.235129 6.726635 7.651872 6.047492 7.612543 3.066704 2.509561 0.000000 3.725695 5.116469 6.465447 4.368226 2.070273 6.103765 4.250833 2.164769 1.092944 5.655589 3.503353 6.585567 4.774387 3.222269 6.322933 7.931096 4.707152 7.702778 8.406738 5.288322 6.431198 2.496049 2.425768 1.764314 0.000000 3.085458 5.721242 6.356961 3.720333 2.762118 5.381162 4.331979 2.160064 2.801994 4.630155 1.095706 5.564015 4.339919 2.887062 5.118470 6.739731 2.156814 6.359669 7.067447 5.439014 7.034729 2.521439 3.065839 3.118531 3.812941 0.000000 3.268909 7.092023 7.885623 4.784620 3.447647 6.754201 5.695875 2.155822 2.796811 5.599420 1.096283 6.760526 5.669153 3.578447 5.763864 7.892382 2.162846 7.041506 7.994667 6.895816 8.445316 3.064416 2.502100 2.590634 3.770803 1.754546 0.000000 3.158826 3.290540 4.173326 2.456506 1.022145 3.793183 1.867787 2.910233 2.157831 3.873677 3.624450 4.494206 2.441011 2.018714 4.920483 5.880938 4.838610 6.196971 6.601187 3.057937 4.729947 2.742540 3.849202 2.997192 2.441734 3.207782 4.199730 0.000000 2.320261 7.524828 6.908084 2.925302 4.327773 4.402467 5.309791 5.994015 5.164127 2.159418 5.502957 3.409123 4.216725 3.003874 1.077729 3.929973 6.809613 2.162266 3.422875 6.516632 8.848868 6.582951 6.806609 4.754558 5.969931 4.819996 5.151122 4.959962 0.000000 6.240212 6.836983 4.887874 4.410258 6.719811 2.846982 5.259423 8.845565 8.141699 3.426419 8.562397 2.155232 4.131441 5.803487 3.935334 1.083181 9.595097 3.422111 2.172220 5.488640 7.539796 8.822910 9.906791 8.354345 8.698254 7.540087 8.801201 6.527626 5.013060 0.000000 5.654205 7.630914 8.842677 6.698454 5.091606 8.351471 6.880745 2.810937 4.245472 7.674630 2.180052 8.633531 7.218789 5.642178 8.046329 9.813123 1.095463 9.290960 10.094141 7.798921 8.770102 3.124005 2.603834 4.463411 4.881126 3.076014 2.528878 5.491053 7.559519 10.599506 0.000000 5.542830 6.363471 7.495977 5.972466 4.645683 7.271176 5.788334 2.812559 4.244345 6.986686 2.179006 7.718666 6.215406 5.221357 7.586840 8.898616 1.095497 8.774502 9.364333 6.531569 7.408014 2.588989 3.153183 4.786504 4.909767 2.519356 3.079781 4.764297 7.329211 9.563594 1.768160 0.000000 5.290965 7.636694 8.436779 6.165150 5.151125 7.664035 6.624559 3.500050 4.743342 6.914028 2.181497 7.801597 6.723137 5.344949 7.201508 8.846003 1.094441 8.308953 9.058695 7.551974 8.785065 3.779389 3.788521 4.919225 5.622524 2.499834 2.505862 5.546972 6.796817 9.612115 1.768333 1.768277 0.000000 4.779687 9.073383 7.894814 4.690025 6.604121 5.190543 6.904763 8.373958 7.587643 3.365011 7.764944 3.826522 5.622826 5.275530 2.140089 3.404889 8.934240 1.083932 2.150846 7.867346 10.235922 8.872476 9.233583 7.226940 8.363655 6.962177 7.445015 7.060306 2.476502 4.312247 9.763635 9.390819 8.751169 0.000000 6.285181 8.818050 7.128650 5.244426 7.539455 4.639417 6.901803 9.551026 8.793472 3.859853 9.038901 3.360380 5.606802 6.335410 3.417667 2.145672 10.127138 2.153569 1.083854 7.487492 9.722969 9.797995 10.538467 8.699629 9.483361 8.075919 8.983224 7.678027 4.307801 2.501265 11.080275 10.345773 9.976759 2.469948 0.000000 8.072265 2.093271 2.659971 6.212786 6.234760 5.217467 3.924286 7.551395 7.173739 7.130155 8.323933 6.589553 4.917200 6.850979 8.511878 7.550912 9.003909 9.268762 8.856872 2.682388 1.091659 6.762570 8.316581 8.118715 6.929761 7.795319 9.173114 5.228648 9.090177 7.426155 9.680764 8.373064 9.690376 10.338406 9.678410 0.000000 8.051101 2.093114 2.659552 6.209764 6.252595 5.211062 3.923760 7.214121 7.169166 7.124827 7.761507 6.582532 4.913981 6.845145 8.507708 7.543397 8.195988 9.263784 8.850345 2.681785 1.091648 6.321936 8.026180 8.168137 7.121094 7.179419 8.712025 5.250043 9.087226 7.417894 8.935600 7.435039 8.783775 10.334061 9.671592 1.786734 0.000000 8.161901 2.023471 3.712214 6.619321 6.077596 6.085210 4.240873 6.807705 6.726507 7.747354 7.670210 7.447688 5.466860 6.951266 9.109860 8.561545 8.130559 10.035496 9.801843 3.245000 1.088587 5.871525 7.443455 7.770664 6.425134 7.310132 8.615730 5.071220 9.540237 8.577566 8.692844 7.388774 8.897592 11.082036 10.704641 1.788403 1.788354 0.000000 5.466832 3.980754 2.070504 3.175875 4.942441 1.014049 2.718324 7.007461 6.390683 3.233034 7.066874 2.165960 2.067347 4.539427 4.508928 2.923967 8.049483 4.893733 4.269479 2.640132 4.693811 6.720719 8.066792 6.924307 6.765053 6.122354 7.586042 4.392528 5.390777 2.869800 9.008402 7.800389 8.326895 5.974754 5.058577 4.665858 4.658323 5.715702 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3001428 0.2457750 0.1488009 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= 8.95D-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= 1084 1084 1084 1084 1084 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.426129304501 -989.489253086792 -0.063123782291 -989.489287959269 -0.000034872477 -989.489560041900 -0.000272082631 -989.489585408573 -0.000025366672 -989.489589694144 -0.000004285571 -989.489589988187 -0.000000294043 -989.489590008534 -0.000000020347 -989.489590011908 -0.000000003374 -989.489590012202 -0.000000000294 -989.489590012098 0.000000000104 -989.489590012 11 9.850113924738e+02 -5.678878220172e+03 2.018914668405e+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. PT10499.400S Fri Mar 18 01:59:20 2022 -19.16915 -19.11214 -19.10399 -14.39564 -14.37810 -14.33765 -14.31192 -10.32522 -10.31998 -10.31514 -10.23115 -10.22978 -10.21539 -10.19973 -10.18636 -10.18399 -10.18041 -10.17801 -10.16032 -10.15619 -10.14903 -1.11290 -1.08090 -1.04712 -1.01865 -0.94673 -0.92954 -0.91989 -0.85945 -0.79175 -0.76443 -0.76017 -0.73482 -0.72344 -0.69199 -0.65275 -0.64158 -0.62749 -0.59395 -0.59000 -0.57923 -0.55037 -0.54432 -0.54031 -0.52203 -0.50686 -0.48804 -0.48566 -0.48097 -0.46382 -0.45598 -0.45404 -0.44983 -0.44369 -0.43744 -0.43169 -0.41794 -0.41760 -0.41016 -0.38179 -0.37953 -0.37131 -0.36925 -0.36510 -0.36242 -0.34620 -0.33815 -0.33293 -0.32505 -0.32330 -0.31343 -0.30545 -0.29454 -0.28024 -0.27013 -0.25234 -0.23104 -0.04521 -0.02211 -0.00398 -0.00039 0.01256 0.01542 0.02090 0.02399 0.02813 0.03031 0.03942 0.04158 0.04413 0.04658 0.05194 0.05374 0.05540 0.06263 0.06545 0.06783 0.07229 0.07638 0.07833 0.08004 0.08321 0.08671 0.08948 0.09692 0.10105 0.10339 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0.54458 0.55259 0.55570 0.56051 0.56530 0.57205 0.57677 0.58079 0.58323 0.58453 0.58985 0.59336 0.59864 0.60546 0.60784 0.61100 0.61478 0.61642 0.62006 0.62308 0.62998 0.63136 0.63683 0.64098 0.64366 0.64578 0.64720 0.65401 0.65936 0.66111 0.66622 0.66699 0.67081 0.67536 0.68020 0.68520 0.69108 0.69403 0.70188 0.70327 0.70682 0.71669 0.71889 0.72493 0.72620 0.72926 0.73058 0.73464 0.74066 0.74165 0.74910 0.75423 0.75634 0.76136 0.76707 0.77039 0.77547 0.77806 0.78568 0.79239 0.79987 0.80617 0.81139 0.81433 0.82145 0.82354 0.82849 0.84333 0.84476 0.85078 0.85404 0.85702 0.86624 0.87110 0.87514 0.88272 0.88635 0.89043 0.89555 0.90754 0.91100 0.91743 0.92215 0.92464 0.93444 0.93987 0.95644 0.96059 0.96819 0.97035 0.97968 0.98831 0.98867 0.99363 1.00045 1.00478 1.01404 1.02057 1.02777 1.02963 1.03399 1.03723 1.04212 1.05272 1.05471 1.06050 1.06779 1.06999 1.07406 1.08006 1.08505 1.09566 1.09757 1.10339 1.10564 1.10772 1.11043 1.11445 1.12241 1.13244 1.13437 1.14147 1.14314 1.15257 1.15628 1.16075 1.16526 1.16984 1.17390 1.17825 1.18302 1.18490 1.19332 1.19862 1.20089 1.21100 1.21179 1.21415 1.22118 1.22345 1.22935 1.23426 1.24121 1.24375 1.24625 1.25118 1.25813 1.26357 1.26586 1.27398 1.27961 1.28156 1.29185 1.29475 1.29892 1.30158 1.30604 1.31490 1.32043 1.32410 1.33585 1.33731 1.34020 1.34237 1.35234 1.36014 1.36339 1.36609 1.36763 1.37412 1.37696 1.38192 1.38624 1.39238 1.39493 1.40589 1.41062 1.41639 1.42740 1.43161 1.43775 1.44067 1.44220 1.45002 1.45367 1.45454 1.46204 1.46894 1.47654 1.47915 1.48731 1.48814 1.49083 1.49770 1.50095 1.50996 1.51602 1.52589 1.52759 1.53091 1.53703 1.55071 1.56022 1.56672 1.57082 1.57929 1.59329 1.59876 1.60778 1.62335 1.63391 1.63483 1.64254 1.65046 1.66535 1.66882 1.67195 1.67956 1.69504 1.71191 1.72138 1.72535 1.74673 1.75070 1.76301 1.76910 1.78006 1.78506 1.79303 1.79877 1.81245 1.82020 1.83563 1.84280 1.85212 1.87059 1.87330 1.88351 1.89531 1.89953 1.90280 1.91505 1.92123 1.93590 1.94612 1.95226 1.95754 1.96153 1.96578 1.97631 1.98296 1.98558 1.99193 2.00968 2.01693 2.01745 2.02216 2.02721 2.03255 2.04530 2.05343 2.05747 2.07095 2.07871 2.09026 2.10044 2.10243 2.11490 2.12329 2.13079 2.13997 2.14586 2.16504 2.17443 2.18120 2.20818 2.21258 2.22093 2.23331 2.25332 2.27622 2.29466 2.30861 2.31378 2.31982 2.33740 2.34975 2.36902 2.37614 2.38650 2.39583 2.40589 2.41969 2.42397 2.42739 2.44305 2.46190 2.47243 2.47921 2.49662 2.51772 2.54415 2.54890 2.55354 2.57918 2.59284 2.59603 2.60460 2.61823 2.62783 2.64256 2.68072 2.68940 2.70130 2.72053 2.72307 2.74021 2.74564 2.75410 2.75967 2.77246 2.77827 2.78753 2.79586 2.79712 2.80893 2.81402 2.82886 2.83333 2.84737 2.84935 2.85971 2.86312 2.87191 2.87343 2.89269 2.89488 2.89851 2.90071 2.90379 2.91710 2.92419 2.92802 2.93179 2.93551 2.93887 2.95508 2.96199 2.96831 2.97175 2.98158 2.98417 3.00714 3.02007 3.03395 3.04169 3.04440 3.05215 3.05625 3.06745 3.08002 3.08776 3.09163 3.10111 3.10376 3.13747 3.14170 3.15082 3.15807 3.17438 3.18726 3.19428 3.19755 3.20463 3.21074 3.21775 3.22250 3.24152 3.24645 3.25259 3.25797 3.26098 3.27563 3.28126 3.28359 3.29279 3.30443 3.31162 3.31786 3.32532 3.33384 3.34013 3.34977 3.35499 3.35843 3.37278 3.37499 3.38349 3.39576 3.40770 3.42040 3.44231 3.45281 3.45562 3.46641 3.47616 3.49281 3.50276 3.50752 3.51455 3.53116 3.53497 3.54097 3.56338 3.57042 3.58275 3.58669 3.59461 3.60317 3.61199 3.61605 3.62889 3.63472 3.63983 3.65593 3.66064 3.67001 3.67634 3.68227 3.68913 3.69611 3.70721 3.71944 3.72493 3.73676 3.75570 3.76985 3.77270 3.79255 3.79643 3.80629 3.81675 3.82642 3.83828 3.84334 3.85631 3.86153 3.87315 3.88340 3.88755 3.89615 3.90518 3.91103 3.92294 3.94890 3.96136 3.98424 3.98766 4.00539 4.01744 4.03290 4.04012 4.05181 4.05953 4.09431 4.11349 4.11824 4.12358 4.12741 4.13658 4.15002 4.16011 4.16657 4.17526 4.20126 4.21228 4.22732 4.22994 4.23333 4.24164 4.25122 4.25726 4.27806 4.28454 4.29753 4.29959 4.30531 4.31017 4.31770 4.32416 4.33251 4.34235 4.34618 4.35667 4.36405 4.37939 4.38558 4.38804 4.40605 4.40950 4.41773 4.42053 4.42417 4.44894 4.45766 4.46344 4.47151 4.47306 4.48047 4.48861 4.50093 4.50603 4.50840 4.51630 4.53366 4.55881 4.56301 4.57181 4.57847 4.58649 4.60777 4.61652 4.62298 4.62799 4.63295 4.65780 4.65960 4.67520 4.69954 4.71312 4.71652 4.72441 4.74081 4.76606 4.76957 4.77369 4.79119 4.80648 4.82274 4.82578 4.84246 4.85792 4.86803 4.88297 4.90729 4.96399 4.97082 4.98849 5.00257 5.02834 5.06492 5.07977 5.08407 5.09750 5.11810 5.14198 5.14304 5.14806 5.16486 5.17041 5.21050 5.22024 5.23690 5.27174 5.28985 5.31206 5.33324 5.35245 5.37196 5.38014 5.39455 5.46593 5.46736 5.48058 5.53203 5.54636 5.56862 5.58704 5.59389 5.59604 5.63327 5.65467 5.66809 5.67715 5.69527 5.72492 5.73888 5.74252 5.76058 5.78635 5.79635 5.79816 5.82221 5.83345 5.85896 5.87602 5.88510 5.94028 5.97265 5.98313 5.99454 6.03439 6.08729 6.12778 6.16490 6.25362 6.30831 6.30998 6.31394 6.36356 6.42762 6.50185 6.57030 6.66985 6.71788 6.80930 6.93540 7.01020 7.07711 7.10206 7.10682 7.12344 7.16188 7.17281 7.20338 7.21854 7.22081 7.24656 7.24991 7.26017 7.27910 7.29360 7.31698 7.31789 7.33955 7.35711 7.36830 7.37237 7.37921 7.38421 7.39012 7.40622 7.42760 7.43195 7.47649 7.48997 7.50424 7.50819 7.53032 7.55886 7.57826 7.59539 7.63409 7.64794 7.66414 7.69886 7.71814 7.77479 7.83073 7.85138 7.88108 7.91946 7.93285 7.94381 7.95370 7.96185 7.97432 8.00185 8.02969 8.05247 8.08299 8.09662 8.16659 8.16928 8.19165 8.22324 8.23161 8.23973 8.27528 8.29768 8.35292 8.37671 8.38718 8.41211 8.53271 8.53482 8.56958 8.66485 8.67830 9.37777 10.36645 10.38299 10.41942 10.46778 10.52803 10.59358 10.62639 10.68371 10.74191 10.78359 10.87198 10.96712 11.06621 11.16517 11.19958 11.34606 11.36593 11.52615 11.54745 11.87978 14.37307 14.40710 14.42252 14.46061 14.51863 14.52171 14.53717 14.65734 14.68370 14.79247 14.89658 14.98591 15.07325 15.11822 15.20518 24.11352 24.24527 24.30500 24.38193 24.49420 24.54217 24.93816 25.03415 25.14191 25.19139 25.26351 25.39547 25.42807 25.80479 36.07481 36.19903 36.24792 36.38597 50.21906 50.46501 50.48629 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 -0.828996 -0.547822 -0.769049 -1.002967 -0.699323 -1.003958 -1.100613 -0.189240 0.006520 0.400245 -0.281354 0.189451 1.528842 1.015951 0.026942 0.130193 -0.530584 -0.470151 -0.249910 1.126387 -0.010510 0.169417 0.149133 0.175675 0.139832 0.189790 0.165684 0.356305 0.189793 0.167922 0.152768 0.153912 0.145007 0.153120 0.154085 0.161782 0.161953 0.157267 0.316498 -0.00000 -0.4185 2.1859 0.5678 2.2969 -102.3487 -126.2305 -126.3683 3.9924 -5.5616 -1.5721 15.9672 -7.9147 -8.0525 3.9924 -5.5616 -1.5721 -39.6645 87.5563 -8.7665 31.7461 1.7693 3.6553 15.0485 17.2429 0.8183 4.8355 -4895.9548 -3709.0325 -638.0504 30.2691 -185.5093 310.4609 -27.8796 -20.0419 19.5326 -1402.6392 -1031.0948 -789.4823 42.9795 5.9247 -14.1408 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 18-Mar-2022 0 Single Point benomyl CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.48959 RMSD=3.601e-09 Dipole=0.0561267,0.8846293,0.1758178 Quadrupole=12.3195036,-6.2059967,-6.1135069,-2.0071239,-3.8860821,-0.1022549 PG=C01 [X(C14H18N4O3)] 0 -0.2924551921 -2.5022040681 -0.7707723395 0 2.4723006857 3.0826517642 -0.2848334646 0 0.3658026821 3.7260871145 0.2168051698 0 -0.6728474834 -0.274583619 -0.3601784487 0 1.4612854495 -1.0529469614 -0.9676878568 0 -1.4531150448 1.7252754263 0.1742990739 0 0.9030274972 1.5141969117 -0.3061422871 0 3.3910874168 -2.3389055575 -0.0558432011 0 2.4909652104 -2.0493294405 -1.2609981014 0 -2.0642874503 -0.4123940902 -0.1267550469 0 2.6627137088 -2.9834213576 1.1267971672 0 -2.5400715756 0.862766842 0.2095350988 0 -0.3240611589 1.0626969071 -0.1658894721 0 0.1898071268 -1.3762851473 -0.7151212142 0 -2.9361125461 -1.4965005609 -0.1816990583 0 -3.8739419228 1.1090119422 0.5018116133 0 3.592498909 -3.2534904496 2.3115562228 0 -4.2804128862 -1.2547154402 0.1116783356 0 -4.7452970431 0.0218989763 0.4482624083 0 1.1585204694 2.8366877175 -0.0965760706 0 2.901859773 4.4472888711 -0.0981888952 0 3.8664052098 -1.4041652681 0.267024545 0 4.1980054764 -2.999543462 -0.3955890713 0 1.9970192396 -2.9604679947 -1.6005915954 0 3.0894205715 -1.6645960477 -2.0906717107 0 1.8426391395 -2.3326798816 1.4501929155 0 2.200611173 -3.9211507039 0.7967029671 0 1.7306419231 -0.076917367 -0.8277139044 0 -2.5888809963 -2.4836341116 -0.4395691891 0 -4.2136529437 2.1051951029 0.7577331679 0 4.4092074592 -3.9264692627 2.0284893037 0 4.0411306607 -2.3246726932 2.6805288377 0 3.0533804552 -3.7161781913 3.1440664999 0 -4.9779460947 -2.0836035102 0.0756051912 0 -5.7959266879 0.1700033215 0.6695801922 0 2.3958905767 5.1091813846 -0.8036054529 0 2.7050050654 4.7753259991 0.9242271545 0 3.9731627802 4.4397832845 -0.2912555201 0 -1.4383642753 2.7211072779 0.3650796428