Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization benomyl CONF67 water EM64L-G16RevC.01 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266813/Gau-32113.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266813/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization benomyl CONF67 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2183 1.3316 1.4245 1.2217 1.4056 1.3829 1.4234 1.4509 1.3281 1.0173 1.3775 1.3408 1.0106 1.3056 1.3568 1.5227 1.5226 1.0939 1.094 1.0899 1.0897 1.3924 1.3871 1.5209 1.0936 1.0943 1.3812 1.3902 1.0763 1.387 1.0812 1.0916 1.0916 1.0906 1.3922 1.0814 1.0813 1.0901 1.0865 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 117.1491 108.6845 123.3788 127.8837 121.2224 119.7076 117.4732 110.7749 127.0771 122.1475 119.3437 113.7807 109.6645 107.4789 109.9379 109.4574 106.2193 113.697 106.6287 109.2899 109.9239 110.3846 106.6156 106.2025 133.6466 120.1483 112.4198 109.9666 109.2891 109.1626 109.5928 106.219 107.1822 130.017 122.8007 107.1558 122.8457 129.9983 118.4467 125.3476 116.1905 117.3628 122.5483 120.089 116.9689 121.2078 121.8233 111.3509 111.2539 111.5167 107.4931 107.5152 107.5018 121.964 118.6004 119.4356 120.7542 119.492 119.7537 122.3308 109.706 127.9623 111.7844 105.8681 111.7768 108.9732 109.3393 108.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.1188 -179.5518 61.5677 -179.9032 -61.3681 -0.0269 -179.4211 -177.5656 3.0402 0.0121 -179.895 177.4079 -2.4992 3.4024 -175.2551 -173.6431 7.6995 77.7328 -160.9701 -46.0907 -87.4968 33.8003 148.6798 8.7498 -172.6974 174.2969 -7.1503 -0.0249 179.8612 179.7501 -0.3638 0.0079 179.9061 -179.78 0.1182 179.8017 -0.0825 179.7645 0.1175 61.9279 -57.5116 -174.8447 -61.658 178.9025 61.5694 -176.7136 63.8468 -53.4862 179.2305 -58.9199 57.3115 -57.3323 64.5173 -179.2513 58.9805 -179.17 -62.9386 0.0311 -179.8651 179.5241 -0.3721 179.6355 -0.3117 0.3083 -179.6389 -60.0191 59.8712 179.8845 177.6754 -62.4343 57.579 61.7272 -178.3825 -58.3692 -179.7357 0.2728 0.1349 -179.8567 -0.0327 179.9339 179.9158 -0.1175 0.1475 -179.8919 -179.861 0.0996 -0.2009 179.8386 179.8327 -0.1278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1699.4473169244 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= 1.31D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.12D-07 NBFU= 568 Berny optimization. local minimum Step number 12 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00382 0.00441 0.00486 0.00979 0.01347 0.01375 0.01719 0.01913 0.02037 0.02134 0.02185 0.02204 0.02217 0.02230 0.02237 0.02242 0.02260 0.02278 0.02302 0.02395 0.02596 0.02869 0.02894 0.03524 0.03627 0.04215 0.04880 0.04911 0.05308 0.05551 0.05608 0.05668 0.08374 0.08560 0.09724 0.10275 0.10744 0.12130 0.12218 0.12314 0.12953 0.14129 0.15638 0.15975 0.16000 0.16000 0.16000 0.16001 0.16009 0.16022 0.16066 0.16150 0.16463 0.21887 0.21951 0.21956 0.22032 0.22287 0.22631 0.23594 0.24140 0.24599 0.24796 0.24999 0.25005 0.25685 0.25827 0.29670 0.30106 0.30251 0.30634 0.34261 0.34330 0.34366 0.34410 0.34495 0.34626 0.34638 0.34748 0.34805 0.34836 0.34889 0.35177 0.35831 0.35845 0.35871 0.36031 0.36663 0.38682 0.39167 0.41197 0.43387 0.43509 0.44597 0.45083 0.45856 0.46689 0.47340 0.48093 0.48515 0.49212 0.50706 0.54663 0.55145 0.59575 0.61666 0.79926 0.80201 0.94351 0.97491 -3.58652186e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.32361 2.55832 2.72998 2.33137 2.68004 2.63858 2.71943 2.76967 2.52564 1.92911 2.62399 2.55355 1.91554 2.48808 2.57320 2.89248 2.89332 2.07115 2.07157 2.06318 2.06037 2.64733 2.63047 2.89082 2.07007 2.07260 2.62151 2.64026 2.03624 2.63479 2.04600 2.06930 2.06934 2.06738 2.64565 2.04763 2.04743 2.06172 2.05587 2.06167 2.03001 1.89123 2.15938 2.23178 2.11332 2.08907 2.03400 1.93379 2.23248 2.11691 2.08168 1.98503 1.90229 1.87974 1.91732 1.91108 1.86422 1.97499 1.86225 1.89004 1.92480 1.92878 1.87935 1.85830 2.32349 2.10128 1.96400 1.91252 1.90289 1.90846 1.91539 1.85755 1.86974 2.27413 2.13929 1.87171 2.14785 2.26362 2.07023 2.18933 2.02329 2.04788 2.12238 2.11293 2.04205 2.11011 2.13102 1.93845 1.93674 1.94463 1.87868 1.88160 1.88102 2.12635 2.07168 2.08516 2.10950 2.08451 2.08918 2.12603 1.91676 2.24039 1.92822 1.83753 1.92819 1.92431 1.92018 1.92407 0.00059 -3.13876 1.06341 3.14074 -1.06541 0.00120 -3.12356 -3.10058 0.05785 -0.00333 3.14021 3.09631 -0.04333 0.10979 -3.00574 -2.98392 0.18373 1.39860 -2.76464 -0.74593 -1.40800 0.71195 2.73066 0.17542 -2.99425 2.99210 -0.17757 -0.00352 3.13086 -3.13977 -0.00539 0.00426 -3.13945 3.14092 -0.00279 3.14105 0.00187 -3.13359 0.01042 1.11857 -0.96578 -3.04171 -1.02707 -3.11142 1.09583 -3.04341 1.15543 -0.92051 3.13432 -1.02159 1.00504 -1.01147 1.11580 -3.14076 1.03065 -3.12526 -1.09864 0.00132 -3.13374 3.12867 -0.00640 3.12883 -0.01275 0.00595 -3.13562 -1.04140 1.04766 -3.13941 3.11221 -1.08192 1.01420 1.08079 -3.11334 -1.01723 -3.13170 0.00783 0.00171 3.14125 -0.00127 3.14020 3.14031 -0.00140 0.00307 -3.14097 -3.13644 0.00270 -0.00334 3.14071 3.13838 -0.00076 -0.00000 -0.00002 0.00003 -0.00004 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 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-0.00001 -0.00023 -0.00024 -0.00022 -0.00024 -0.00025 -0.00023 -0.00021 -0.00022 -0.00020 -0.00001 0.00005 -0.00012 -0.00006 -0.00008 -0.00009 0.00007 0.00006 -0.00017 -0.00016 -0.00017 -0.00015 -0.00015 -0.00016 -0.00017 -0.00017 -0.00017 0.00009 0.00009 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 2.32361 2.55825 2.73004 2.33134 2.68003 2.63862 2.71938 2.76970 2.52562 1.92911 2.62397 2.55351 1.91554 2.48805 2.57320 2.89249 2.89332 2.07114 2.07156 2.06317 2.06035 2.64732 2.63047 2.89083 2.07006 2.07259 2.62150 2.64026 2.03623 2.63479 2.04599 2.06929 2.06933 2.06737 2.64562 2.04762 2.04743 2.06171 2.05586 2.06166 2.03002 1.89120 2.15943 2.23174 2.11329 2.08905 2.03401 1.93379 2.23251 2.11687 2.08171 1.98500 1.90230 1.87974 1.91732 1.91109 1.86424 1.97498 1.86224 1.89002 1.92478 1.92881 1.87938 1.85832 2.32348 2.10127 1.96398 1.91252 1.90289 1.90846 1.91538 1.85757 1.86973 2.27413 2.13930 1.87173 2.14784 2.26362 2.07026 2.18928 2.02331 2.04788 2.12236 2.11295 2.04205 2.11013 2.13100 1.93843 1.93674 1.94462 1.87870 1.88162 1.88102 2.12635 2.07168 2.08516 2.10950 2.08449 2.08919 2.12606 1.91676 2.24036 1.92820 1.83750 1.92817 1.92433 1.92019 1.92410 0.00051 -3.13880 1.06353 3.14085 -1.06530 0.00120 -3.12343 -3.09998 0.05858 -0.00331 3.14019 3.09570 -0.04398 0.10952 -3.00592 -2.98347 0.18427 1.39850 -2.76478 -0.74604 -1.40792 0.71198 2.73072 0.17557 -2.99419 2.99207 -0.17769 -0.00350 3.13081 -3.13989 -0.00558 0.00423 -3.13944 3.14103 -0.00265 3.14084 0.00162 -3.13344 0.01063 1.11858 -0.96573 -3.04171 -1.02706 -3.11137 1.09584 -3.04341 1.15546 -0.92052 3.13409 -1.02183 1.00482 -1.01171 1.11555 -3.14098 1.03043 -3.12549 -1.09884 0.00131 -3.13369 3.12855 -0.00645 3.12875 -0.01284 0.00602 -3.13557 -1.04157 1.04750 -3.13958 3.11205 -1.08207 1.01404 1.08062 -3.11351 -1.01740 -3.13162 0.00792 0.00172 3.14126 -0.00130 3.14018 3.14029 -0.00142 0.00310 -3.14096 -3.13641 0.00271 -0.00336 3.14071 3.13835 -0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.001745 0.000420 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.793245e-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 1.2296 1.3538 1.4446 1.2337 1.4182 1.3963 1.4391 1.4656 1.3365 1.0208 1.3886 1.3513 1.0137 1.3166 1.3617 1.5306 1.5311 1.096 1.0962 1.0918 1.0903 1.4009 1.392 1.5298 1.0954 1.0968 1.3872 1.3972 1.0775 1.3943 1.0827 1.095 1.095 1.094 1.4 1.0836 1.0835 1.091 1.0879 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3111 108.3597 123.7235 127.8715 121.0845 119.6949 116.5399 110.7978 127.9117 121.2898 119.2715 113.7337 108.9933 107.7011 109.8546 109.497 106.812 113.1586 106.6993 108.2911 110.2829 110.5112 107.6787 106.4728 133.1261 120.3945 112.5287 109.5794 109.0273 109.3467 109.7435 106.4298 107.128 130.2983 122.5724 107.2412 123.0628 129.6958 118.6156 125.4396 115.926 117.3347 121.6032 121.0621 117.0009 120.9005 122.0985 111.0648 110.967 111.4188 107.6406 107.8079 107.7742 121.8308 118.6983 119.4708 120.8654 119.4334 119.701 121.8127 109.8222 128.365 110.4787 105.2829 110.477 110.255 110.0179 110.2413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.034 -179.8378 60.9289 179.9511 -61.0437 0.0689 -178.9666 -177.6499 3.3146 -0.1907 179.9207 177.4057 -2.4829 6.2908 -172.2161 -170.9662 10.5269 80.1338 -158.4022 -42.7386 -80.6725 40.7915 156.4551 10.0511 -171.5577 171.4349 -10.1739 -0.2018 179.3851 -179.8955 -0.3086 0.244 -179.8773 179.9612 -0.1601 179.9687 0.107 -179.5417 0.5972 64.0894 -55.3351 -174.2774 -58.847 -178.2715 62.7863 -174.3743 66.2012 -52.7411 179.5836 -58.5326 57.5846 -57.9532 63.9307 -179.9521 59.0518 -179.0644 -62.9472 0.0758 -179.5503 179.2597 -0.3664 179.2688 -0.7304 0.3411 -179.6581 -59.6678 60.0264 -179.8752 178.3165 -61.9894 58.1091 61.9246 -178.3812 -58.2827 -179.4335 0.4489 0.0981 179.9804 -0.0726 179.9204 179.9266 -0.0804 0.1759 -179.9645 -179.705 0.1547 -0.1913 179.9494 179.8157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0364547546 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.184505 0.000000 6.276102 2.237397 0.000000 2.272036 4.557371 4.136569 0.000000 2.262794 4.273003 5.003659 2.336373 0.000000 4.437492 4.145741 2.686953 2.191757 4.155782 0.000000 4.168353 2.198331 2.317924 2.361270 2.686178 2.398503 0.000000 3.358999 5.771186 6.878989 4.389510 2.489943 6.221462 4.682697 0.000000 2.801120 5.200525 6.286204 3.694666 1.450946 5.594431 3.989982 1.522718 0.000000 2.779690 5.681574 4.778086 1.405590 3.651088 2.229213 3.515043 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3.591374 5.941061 2.518773 4.862065 7.868649 7.305268 2.445300 8.141634 1.387242 3.610616 4.912597 2.852211 0.000000 5.516849 5.975999 7.289304 5.960394 4.493175 7.245177 5.564857 2.545419 3.923049 7.078466 1.529757 7.790227 6.124569 5.159149 7.765011 9.027792 0.000000 4.281469 8.039316 6.811635 3.768202 5.841964 4.108864 5.892712 7.474675 6.930862 2.382388 8.161850 2.742541 4.593472 4.548384 1.397164 2.430406 8.997461 0.000000 5.268344 7.876567 6.314665 4.161958 6.453891 3.716527 5.891212 8.244941 7.698182 2.775133 8.725493 2.371643 4.582197 5.257943 2.444464 1.394270 9.562467 1.400015 0.000000 5.564190 1.353802 1.233705 3.618100 4.006934 2.849357 1.361680 5.731930 5.208404 4.575281 5.168262 4.201954 2.311041 4.358671 5.960778 5.351913 6.264057 6.807701 6.560908 0.000000 7.673506 1.444643 2.655947 5.931882 5.769284 5.143752 3.559074 7.022059 6.641574 6.951682 6.082313 6.525120 4.679037 6.452259 8.334746 7.576826 7.007766 9.175098 8.852441 2.377716 0.000000 2.932687 6.143004 6.981084 4.141968 2.741346 6.018313 4.802504 1.096004 2.153142 5.110651 2.164554 6.174094 4.881229 2.984035 5.497790 7.381233 2.776833 6.810146 7.638530 5.968441 7.495219 0.000000 4.145694 6.607098 7.892672 5.419883 3.415079 7.305565 5.678081 1.096226 2.136561 6.537012 2.160158 7.602738 6.041019 4.130298 6.955735 8.877616 2.779983 8.319348 9.177414 6.748286 7.894797 1.760097 0.000000 3.806848 5.039117 6.434029 4.409840 2.063913 6.125564 4.221551 2.166438 1.091790 5.717392 2.785284 6.632397 4.786297 3.275287 6.404272 7.986375 4.213364 7.786982 8.479428 5.242049 6.351759 3.062398 2.510913 0.000000 2.574153 6.193519 7.125047 4.027985 2.083247 6.114718 4.793219 2.168201 1.090303 5.068155 3.500131 6.245809 4.888783 2.623091 5.398935 7.492372 4.708378 6.786913 7.705923 6.047302 7.601960 2.509760 2.426218 1.761748 0.000000 4.281500 4.026925 5.257902 4.119029 2.762089 5.265735 3.418693 2.160620 2.800012 5.375302 1.095433 5.963834 4.079644 3.538535 6.296648 7.276963 2.156484 7.541086 7.967276 4.181995 5.233908 2.519433 3.064596 3.098670 3.815282 0.000000 5.180256 4.721925 6.430340 5.401243 3.432066 6.702291 4.576388 2.154541 2.784664 6.742711 1.096772 7.432408 5.417692 4.543401 7.596520 8.789650 2.162548 8.921151 9.448583 5.247442 5.810471 3.063824 2.500232 2.558514 3.754265 1.755709 0.000000 3.150424 3.307799 4.187742 2.459164 1.020842 3.802103 1.881120 2.997377 2.161620 3.876169 3.084134 4.499087 2.451700 2.011872 4.919135 5.885072 4.519483 6.196798 6.603077 3.071003 4.748816 3.359222 3.962217 2.386913 2.982224 2.504793 3.275591 0.000000 2.341787 7.531946 6.910307 2.928525 4.324948 4.404790 5.313586 5.699994 5.139609 2.161179 6.646510 3.409518 4.219952 3.011120 1.077531 3.929700 7.528453 2.160255 3.421533 6.517828 8.855516 5.039723 6.422521 6.063941 4.824671 6.244434 7.397188 4.959284 0.000000 6.240176 6.836568 4.883507 4.407900 6.719252 2.844316 5.257858 8.676869 8.127404 3.424412 8.809910 2.153911 4.127599 5.797487 3.934774 1.082695 9.673689 3.422609 2.172676 5.484410 7.536243 8.233878 9.716735 8.743609 8.394577 7.877088 9.416410 6.531603 5.012290 0.000000 6.025762 6.862926 8.289278 6.765154 5.093513 8.204140 6.477711 2.807943 4.236633 7.883718 2.177936 8.695870 7.038108 5.806399 8.471332 9.940441 1.095028 9.737057 10.400388 7.219837 7.887937 3.130632 2.595266 4.439755 4.875957 3.074206 2.525591 5.238679 8.120767 10.634632 0.000000 5.261725 6.397772 7.406494 5.780138 4.659247 7.065938 5.708331 2.809251 4.241158 6.737535 2.176723 7.465467 6.056087 5.047369 7.314335 8.617281 1.095046 8.476257 9.061047 6.477385 7.467613 2.593452 3.143712 4.768159 4.917434 2.517955 3.078185 4.785732 7.073476 9.284765 1.767762 0.000000 6.368788 5.799182 7.197060 6.499528 5.152316 7.505141 5.752801 3.499676 4.737843 7.635648 2.181589 8.187200 6.444399 5.871667 8.439197 9.412413 1.094010 9.625408 10.062765 6.227445 6.649000 3.784276 3.783630 4.893663 5.621294 2.499466 2.507267 4.978968 8.310729 9.959536 1.768810 1.768445 0.000000 4.792786 9.076982 7.893820 4.690091 6.598883 5.190773 6.905693 8.072626 7.561240 3.364454 8.879334 3.826043 5.622626 5.277440 2.140120 3.405036 9.658340 1.083557 2.151000 7.865535 10.237949 7.344499 8.835123 8.457103 7.290583 8.340427 9.670797 7.058565 2.473608 4.312732 10.331642 9.084247 10.348331 0.000000 6.291845 8.819956 7.126115 5.243477 7.536585 4.638550 6.901904 9.300713 8.772319 3.858428 9.777726 3.359548 5.605011 6.333505 3.417285 2.145354 10.571164 2.153378 1.083454 7.484770 9.722121 8.662300 10.223450 9.558675 8.753943 9.010758 10.515835 7.679569 4.305681 2.502153 11.413703 10.029235 11.056257 2.469928 0.000000 8.075772 2.092881 2.657661 6.211277 6.237356 5.214670 3.923280 7.758571 7.202852 7.128093 6.950403 6.586512 4.915293 6.847807 8.508127 7.545511 7.972431 9.263955 8.850999 2.683179 1.091016 8.226228 8.641599 6.887611 8.089198 6.100859 6.668004 5.233693 9.089220 7.418504 8.843389 8.417426 7.676064 10.332727 9.671386 0.000000 8.159543 2.024621 3.712502 6.624891 6.098134 6.086769 4.245388 7.082042 6.762971 7.752284 6.042296 7.450049 5.471140 6.952814 9.114703 8.561768 6.917072 10.039216 9.803101 3.249137 1.087919 7.679783 7.850569 6.330028 7.755436 5.332253 5.596771 5.091556 9.549256 8.574288 7.705991 7.512324 6.480347 11.085748 10.704663 1.787656 0.000000 8.031257 2.092840 2.658741 6.211056 6.276407 5.209140 3.925377 7.396434 7.187365 7.125902 6.358236 6.581825 4.914233 6.837423 8.509762 7.541393 7.101672 9.265477 8.849707 2.683951 1.090989 7.761142 8.306515 7.014887 8.174439 5.438768 6.210031 5.275362 9.093162 7.412775 8.045536 7.460324 6.644830 10.336059 9.670155 1.787590 1.787486 0.000000 5.463661 3.986689 2.072470 3.176532 4.950790 1.013660 2.722659 6.954213 6.391482 3.232471 6.761456 2.164554 2.067914 4.534421 4.507827 2.920069 7.746665 4.891795 4.265949 2.642547 4.697001 6.803461 8.036403 6.776847 6.950946 5.744798 7.167659 4.405767 5.391781 2.863343 8.747396 7.612437 7.877707 5.972367 5.054184 4.666029 5.719154 4.658571 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385334 0.2298230 0.1493732 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 5.47350528e-02 1.08570878e+00 2.55287128e-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 -0.007121234 -0.018327984 0.000609128 0.013567213 -0.004189625 0.003508766 -0.010289754 0.015203840 -0.005895519 0.000066946 -0.004145357 0.000991312 0.004128553 0.002727003 0.002613551 -0.003286149 0.009717510 -0.003070442 0.008134944 -0.001608421 0.001902534 -0.000021273 -0.003059057 -0.000496278 0.004431002 -0.004092051 0.004961086 -0.003546792 -0.003250328 0.000152957 0.000568119 0.002567067 -0.000474914 -0.004766861 0.002065264 -0.001510893 0.002221876 0.000695298 0.000127867 0.003997842 0.007483284 0.000487756 0.000356615 -0.005455149 0.001530945 -0.002023572 0.004662534 -0.001485580 0.001492949 -0.000932314 -0.002929884 -0.003617494 -0.003717561 0.000210300 -0.004964063 0.001246779 -0.001345305 -0.003444445 -0.009858066 0.002395459 0.006988544 0.010882356 -0.001282576 -0.001678319 0.000352483 -0.000526561 0.001235422 -0.001148659 0.000443330 0.001479684 0.001011521 0.000332210 -0.001856520 -0.000662012 0.000133920 -0.001320114 0.000926621 0.000157082 0.001234130 0.000620456 0.001289753 -0.000423191 0.002253036 -0.001295979 0.001800669 -0.000163593 0.000324749 0.000324437 0.001235260 -0.000195690 0.001300959 -0.001803766 0.000900121 -0.002052658 -0.000863731 -0.000952182 0.001211220 0.001643183 -0.001380460 -0.001116965 -0.001198572 0.000060262 -0.001530939 0.000330354 -0.000327093 -0.002441594 -0.000679909 0.001161306 0.001440478 -0.001223020 0.000555175 -0.001817377 -0.001269183 -0.001515666 0.001337712 0.002024510 -0.000164549 0.018327984 0.004037289 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.413602994721 -989.413604265904 -0.000001271183 -989.413604274774 -0.000000008870 -989.413604279117 -0.000000004342 -989.413604280017 -0.000000000901 -989.413604280171 -0.000000000153 -989.413604280234 -0.000000000063 -989.413604280 7 9.853049269338e+02 -5.684896821167e+03 2.021641799933e+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) PT27587.400S Wed Mar 16 19:11:26 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 -0.477255 -0.138816 -0.425286 -0.181444 -0.258262 -0.274233 -0.634535 -0.072299 -0.307863 1.047104 -0.139301 0.398729 0.371916 0.091672 -0.582804 -0.688732 -0.622097 -0.443478 -0.236195 0.259073 -0.147895 0.157753 0.151706 0.181365 0.184421 0.153081 0.145994 0.420043 0.178075 0.165310 0.143465 0.143272 0.145330 0.167860 0.169370 0.175079 0.181970 0.175677 0.422228 -0.00000 -19.17166 -19.11732 -19.11098 -14.39974 -14.38096 -14.34131 -14.31635 -10.33224 -10.32704 -10.31989 -10.23448 -10.23237 -10.21684 -10.20134 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11785 -1.08763 -1.05331 -1.02447 -0.95153 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69571 -0.65592 -0.64396 -0.62964 -0.60290 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50960 -0.49295 -0.48904 -0.48122 -0.46815 -0.45987 -0.45703 -0.44961 -0.44595 -0.43771 -0.43402 -0.42165 -0.41859 -0.41243 -0.38504 -0.38030 -0.37311 -0.37094 -0.36730 -0.36235 -0.34777 -0.33890 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30183 -0.28528 -0.27384 -0.25424 -0.23316 -0.04860 -0.02387 -0.00490 0.00103 0.01387 0.01668 0.02257 0.02689 0.02975 0.03158 0.03558 0.04151 0.04621 0.04997 0.05103 0.05470 0.05881 0.06376 0.06852 0.07203 0.07490 0.07656 0.07786 0.08194 0.08583 0.08721 0.09466 0.10051 0.10405 0.10741 0.11404 0.11543 0.11970 0.12138 0.12970 0.13172 0.13523 0.13665 0.14196 0.14277 0.14667 0.14906 0.15468 0.15732 0.16019 0.16403 0.16580 0.16855 0.17335 0.17518 0.17673 0.18006 0.18228 0.18408 0.19230 0.19330 0.19654 0.19789 0.20095 0.20271 0.20540 0.20880 0.20990 0.21372 0.21605 0.21699 0.22354 0.22737 0.22804 0.23233 0.23637 0.23762 0.24057 0.24634 0.24828 0.25188 0.25338 0.25884 0.26029 0.26345 0.26623 0.26856 0.26873 0.27416 0.27960 0.28544 0.28695 0.28944 0.29115 0.29438 0.29865 0.30225 0.30532 0.30954 0.31327 0.31741 0.31958 0.32215 0.32511 0.32923 0.33215 0.34000 0.34325 0.35253 0.35534 0.35699 0.35984 0.36286 0.37438 0.38219 0.39760 0.40087 0.40458 0.41437 0.41566 0.42792 0.43018 0.43684 0.44380 0.44855 0.45304 0.45824 0.46336 0.46815 0.48204 0.48696 0.49981 0.50855 0.51247 0.52177 0.52415 0.53101 0.53627 0.53998 0.54132 0.54890 0.56174 0.56419 0.57104 0.57421 0.57738 0.58292 0.59287 0.59856 0.60420 0.60891 0.61361 0.62034 0.63300 0.63586 0.64261 0.64613 0.65625 0.65791 0.66312 0.67037 0.67513 0.68392 0.69266 0.69658 0.70304 0.70934 0.71205 0.71470 0.71641 0.72233 0.72816 0.73201 0.73873 0.74526 0.75163 0.75647 0.75908 0.76814 0.76942 0.77500 0.78375 0.79883 0.80545 0.82179 0.82764 0.83787 0.84353 0.85828 0.86433 0.86939 0.88760 0.89252 0.90198 0.90292 0.91989 0.92051 0.93017 0.93318 0.94894 0.95686 0.97304 0.97850 0.98872 0.99061 1.00114 1.00437 1.01010 1.01766 1.01965 1.02993 1.03883 1.05275 1.05730 1.07261 1.07517 1.08486 1.08989 1.09082 1.10273 1.11769 1.12332 1.12704 1.14323 1.14982 1.15510 1.16182 1.16790 1.17167 1.17909 1.19553 1.20706 1.22380 1.24880 1.25976 1.27620 1.28362 1.29288 1.30192 1.31329 1.33406 1.34897 1.36770 1.37170 1.37635 1.38523 1.40217 1.41945 1.43077 1.44671 1.44995 1.47093 1.47381 1.49674 1.50881 1.51362 1.52553 1.53476 1.54263 1.55176 1.55468 1.55752 1.56317 1.56559 1.57345 1.57759 1.58191 1.59292 1.59449 1.61163 1.61914 1.62818 1.63122 1.64379 1.65649 1.66643 1.67124 1.67625 1.68483 1.68992 1.70513 1.71067 1.71421 1.71834 1.73239 1.73720 1.74530 1.74899 1.75562 1.76282 1.77288 1.78735 1.79951 1.81111 1.81843 1.83517 1.84429 1.86540 1.86735 1.87488 1.88068 1.88733 1.89195 1.89991 1.90195 1.91950 1.92351 1.93386 1.94770 1.96010 1.98127 1.99413 2.01201 2.01908 2.02972 2.03941 2.05814 2.07629 2.08965 2.10193 2.10994 2.11815 2.12597 2.13050 2.14768 2.17598 2.18522 2.19631 2.20617 2.21006 2.22216 2.23258 2.24103 2.26594 2.28060 2.30931 2.32020 2.33208 2.34394 2.37575 2.39640 2.40303 2.41295 2.42427 2.43371 2.44206 2.45810 2.46766 2.47914 2.49004 2.50039 2.51874 2.52813 2.53681 2.53914 2.54341 2.54835 2.54979 2.56920 2.58916 2.59742 2.61380 2.61763 2.62841 2.63824 2.64390 2.66517 2.67263 2.67891 2.70154 2.70479 2.71697 2.72477 2.73398 2.73574 2.74354 2.74716 2.76769 2.77425 2.78190 2.78782 2.80137 2.80963 2.81387 2.81824 2.82757 2.83097 2.84902 2.85839 2.86323 2.87124 2.88004 2.88488 2.89098 2.91026 2.91744 2.93056 2.93628 2.95176 2.95744 2.98911 2.99943 3.00098 3.01491 3.02573 3.04464 3.04870 3.06402 3.07555 3.11075 3.12284 3.20617 3.21155 3.24745 3.25820 3.30526 3.31890 3.34098 3.34505 3.36024 3.39947 3.41781 3.43889 3.46595 3.48459 3.52859 3.54696 3.56930 3.59727 3.63063 3.63775 3.67221 3.71244 3.75617 3.78664 3.79595 3.81909 3.82303 3.83377 3.85612 3.87184 3.88009 3.89413 3.89965 3.92025 3.94544 3.96929 3.98732 4.03371 4.03793 4.06408 4.10044 4.11888 4.12615 4.21780 4.22440 4.36023 4.46443 4.70642 4.78122 4.83843 4.88621 4.95459 4.97846 5.03756 5.07826 5.09461 5.17461 5.25816 5.32218 5.34434 5.43121 5.70079 5.81421 5.88185 23.62015 23.81620 23.85093 23.87466 23.88956 23.90932 23.92081 23.93757 23.95314 23.96704 23.98505 24.06265 24.09757 24.18612 35.52206 35.64007 35.69839 35.72805 49.91912 50.00234 50.03699 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 -0.478696 -0.163430 -0.426217 -0.167168 -0.233953 -0.278121 -0.611077 -0.057179 -0.323564 1.007994 -0.152657 0.386327 0.346621 0.094954 -0.539223 -0.672584 -0.619028 -0.464252 -0.234640 0.247570 -0.137543 0.158665 0.152784 0.181740 0.185955 0.154241 0.147238 0.410733 0.179575 0.167846 0.144093 0.144532 0.146579 0.170777 0.172082 0.176238 0.183659 0.176971 0.422160 -0.00000 8.79002291e-02 1.04218664e+00 1.87749307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2234 2.6490 0.4772 2.7009 -99.1784 -128.7292 -126.5093 2.1294 6.1551 0.3205 18.9606 -10.5902 -8.3704 2.1294 6.1551 0.3205 40.8335 72.2308 -10.5330 -43.1000 21.6154 7.8639 -16.8963 12.0893 -5.1978 -1.9368 -5189.2559 -3536.0705 -598.4547 -75.1260 175.7516 -228.5295 -34.7274 10.4525 19.0180 -1286.8289 -1103.9934 -690.4428 55.6458 41.1094 4.0688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4136043 6.885E-9 9.631E-6 13.74259,-7.2493043,-6.4932858,-3.984225,3.8994881,-0.5969882 C01 [X(C14H18N4O3)] 0.0263796 1.0397199 -0.2177517 0.000006364 -0.000002019 0.000002921 -0.000028280 -0.000030174 0.000004895 0.000019919 -0.000028496 0.000012474 0.000003371 -0.000009167 0.000030523 -0.000023961 0.000000681 -0.000004691 0.000005796 -0.000015539 0.000012945 -0.000001744 0.000026736 0.000005407 -0.000002948 0.000001222 0.000002716 0.000000166 -0.000010210 -0.000002466 0.000019204 0.000005890 -0.000013573 -0.000000382 -0.000000392 0.000003630 0.000010711 0.000005494 -0.000004977 -0.000019083 -0.000004238 -0.000014861 0.000002990 0.000018243 -0.000023411 -0.000013597 0.000000809 0.000001995 -0.000000417 0.000004892 0.000000020 -0.000001255 -0.000002710 0.000002121 0.000005388 0.000002046 -0.000001049 0.000001790 0.000002620 -0.000001135 0.000003291 0.000012640 -0.000009770 0.000010023 0.000036744 -0.000006973 0.000000779 -0.000002445 -0.000000100 -0.000003903 -0.000001824 -0.000002596 -0.000002316 -0.000000593 0.000000420 0.000001064 0.000004777 0.000001137 0.000000868 -0.000000819 0.000000579 -0.000001833 -0.000002957 0.000000016 0.000004487 -0.000002975 0.000004612 -0.000003627 0.000002201 -0.000001797 -0.000002027 0.000000570 -0.000002407 -0.000001465 0.000000533 0.000000737 0.000002291 0.000000126 0.000001040 -0.000001908 -0.000002792 0.000002465 -0.000000929 0.000003005 -0.000002716 0.000000579 0.000004447 -0.000003344 0.000003703 -0.000007129 0.000002346 -0.000000816 -0.000005426 0.000002388 0.000002996 -0.000005785 0.000005177 0.000004711 0.000002015 -0.000004699 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 CONF67 water EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization benomyl CONF67 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF67/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2296 1.3538 1.4446 1.2337 1.4182 1.3963 1.4391 1.4656 1.3365 1.0208 1.3886 1.3513 1.0137 1.3166 1.3617 1.5306 1.5311 1.096 1.0962 1.0918 1.0903 1.4009 1.392 1.5298 1.0954 1.0968 1.3872 1.3972 1.0775 1.3943 1.0827 1.095 1.095 1.094 1.4 1.0836 1.0835 1.091 1.0879 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3111 108.3597 123.7235 127.8715 121.0845 119.6949 116.5399 110.7978 127.9117 121.2898 119.2715 113.7337 108.9933 107.7011 109.8546 109.497 106.812 113.1586 106.6993 108.2911 110.2829 110.5112 107.6787 106.4728 133.1261 120.3945 112.5287 109.5794 109.0273 109.3467 109.7435 106.4298 107.128 130.2983 122.5724 107.2412 123.0628 129.6958 118.6156 125.4396 115.926 117.3347 121.6032 121.0621 117.0009 120.9005 122.0985 111.0648 110.967 111.4188 107.6406 107.8079 107.7742 121.8308 118.6983 119.4708 120.8654 119.4334 119.701 121.8127 109.8222 128.365 110.4787 105.2829 110.477 110.255 110.0179 110.2413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.034 -179.8378 60.9289 179.9511 -61.0437 0.0689 -178.9666 -177.6499 3.3146 -0.1907 179.9207 177.4057 -2.4829 6.2908 -172.2161 -170.9662 10.5269 80.1338 -158.4022 -42.7386 -80.6725 40.7915 156.4551 10.0511 -171.5577 171.4349 -10.1739 -0.2018 179.3851 -179.8955 -0.3086 0.244 -179.8773 179.9612 -0.1601 179.9687 0.107 -179.5417 0.5972 64.0894 -55.3351 -174.2774 -58.847 -178.2715 62.7863 -174.3743 66.2012 -52.7411 179.5836 -58.5326 57.5846 -57.9532 63.9307 -179.9521 59.0518 -179.0644 -62.9472 0.0758 -179.5503 179.2597 -0.3664 179.2688 -0.7304 0.3411 -179.6581 -59.6678 60.0264 -179.8752 178.3165 -61.9894 58.1091 61.9246 -178.3812 -58.2827 -179.4335 0.4489 0.0981 179.9804 -0.0726 179.9204 179.9266 -0.0804 0.1759 -179.9645 -179.705 0.1547 -0.1913 179.9494 179.8157 -0.0436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00215 0.00266 0.00287 0.00336 0.00374 0.00418 0.00453 0.00474 0.00920 0.01167 0.01239 0.01568 0.01614 0.01632 0.01698 0.01869 0.01988 0.02396 0.02498 0.02783 0.02986 0.03036 0.03404 0.03522 0.03760 0.03785 0.03873 0.03922 0.04283 0.04492 0.04535 0.04972 0.05686 0.07007 0.07253 0.08211 0.08319 0.08344 0.09259 0.09895 0.10588 0.10758 0.11538 0.11826 0.11981 0.12109 0.12173 0.12277 0.12515 0.13484 0.13709 0.15699 0.16361 0.17472 0.18522 0.18683 0.18793 0.19181 0.19308 0.19799 0.20689 0.21651 0.22145 0.22304 0.23359 0.23633 0.24151 0.24743 0.27062 0.27651 0.28004 0.29019 0.30456 0.31185 0.32185 0.32325 0.32458 0.32776 0.32888 0.33010 0.33354 0.33447 0.33507 0.33760 0.33809 0.34039 0.34551 0.35527 0.35653 0.35758 0.35830 0.36124 0.36839 0.37369 0.38537 0.39569 0.40238 0.41293 0.41660 0.45081 0.45645 0.46464 0.48136 0.48981 0.50018 0.51135 0.53437 0.71486 0.74301 0.75923 0.81192 Angle between quadratic step and forces= 75.47 degrees. 1 2 0.00077808 0.00000033 0.00000017 0.00000005 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 2.32361 2.55832 2.72998 2.33137 2.68004 2.63858 2.71943 2.76967 2.52564 1.92911 2.62399 2.55355 1.91554 2.48808 2.57320 2.89248 2.89332 2.07115 2.07157 2.06318 2.06037 2.64733 2.63047 2.89082 2.07007 2.07260 2.62151 2.64026 2.03624 2.63479 2.04600 2.06930 2.06934 2.06738 2.64565 2.04763 2.04743 2.06172 2.05587 2.06167 2.03001 1.89123 2.15938 2.23178 2.11332 2.08907 2.03400 1.93379 2.23248 2.11691 2.08168 1.98503 1.90229 1.87974 1.91732 1.91108 1.86422 1.97499 1.86225 1.89004 1.92480 1.92878 1.87935 1.85830 2.32349 2.10128 1.96400 1.91252 1.90289 1.90846 1.91539 1.85755 1.86974 2.27413 2.13929 1.87171 2.14785 2.26362 2.07023 2.18933 2.02329 2.04788 2.12238 2.11293 2.04205 2.11011 2.13102 1.93845 1.93674 1.94463 1.87868 1.88160 1.88102 2.12635 2.07168 2.08516 2.10950 2.08451 2.08918 2.12603 1.91676 2.24039 1.92822 1.83753 1.92819 1.92431 1.92018 1.92407 0.00059 -3.13876 1.06341 3.14074 -1.06541 0.00120 -3.12356 -3.10058 0.05785 -0.00333 3.14021 3.09631 -0.04333 0.10979 -3.00574 -2.98392 0.18373 1.39860 -2.76464 -0.74593 -1.40800 0.71195 2.73066 0.17542 -2.99425 2.99210 -0.17757 -0.00352 3.13086 -3.13977 -0.00539 0.00426 -3.13945 3.14092 -0.00279 3.14105 0.00187 -3.13359 0.01042 1.11857 -0.96578 -3.04171 -1.02707 -3.11142 1.09583 -3.04341 1.15543 -0.92051 3.13432 -1.02159 1.00504 -1.01147 1.11580 -3.14076 1.03065 -3.12526 -1.09864 0.00132 -3.13374 3.12867 -0.00640 3.12883 -0.01275 0.00595 -3.13562 -1.04140 1.04766 -3.13941 3.11221 -1.08192 1.01420 1.08079 -3.11334 -1.01723 -3.13170 0.00783 0.00171 3.14125 -0.00127 3.14020 3.14031 -0.00140 0.00307 -3.14097 -3.13644 0.00270 -0.00334 3.14071 3.13838 -0.00076 -0.00000 -0.00002 0.00003 -0.00004 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00040 -0.00015 -0.00019 -0.00023 0.00006 -0.00006 -0.00013 -0.00025 0.00004 -0.00012 -0.00026 -0.00043 -0.00007 0.00006 0.00021 0.00034 -0.00036 -0.00050 0.00028 0.00032 0.00007 0.00012 0.00012 0.00006 0.00011 0.00011 0.00007 0.00012 0.00012 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00015 -0.00030 -0.00015 -0.00023 -0.00025 0.00017 0.00015 -0.00010 -0.00008 -0.00009 -0.00011 -0.00009 -0.00010 -0.00010 -0.00008 -0.00010 0.00022 0.00021 0.00003 0.00002 -0.00007 -0.00005 -0.00005 -0.00003 0.00007 0.00003 0.00008 0.00004 -0.00005 -0.00001 -0.00008 -0.00003 2.32362 2.55826 2.73010 2.33133 2.68001 2.63858 2.71935 2.76969 2.52561 1.92911 2.62397 2.55351 1.91555 2.48807 2.57317 2.89246 2.89332 2.07114 2.07156 2.06318 2.06036 2.64733 2.63048 2.89081 2.07006 2.07259 2.62152 2.64024 2.03624 2.63478 2.04600 2.06930 2.06933 2.06737 2.64565 2.04763 2.04743 2.06170 2.05586 2.06165 2.03000 1.89121 2.15940 2.23173 2.11330 2.08901 2.03404 1.93379 2.23251 2.11688 2.08172 1.98500 1.90232 1.87977 1.91733 1.91108 1.86419 1.97500 1.86222 1.89004 1.92479 1.92884 1.87933 1.85832 2.32347 2.10128 1.96400 1.91253 1.90289 1.90846 1.91538 1.85755 1.86972 2.27415 2.13929 1.87173 2.14786 2.26360 2.07027 2.18929 2.02329 2.04788 2.12238 2.11292 2.04205 2.11015 2.13099 1.93845 1.93675 1.94462 1.87869 1.88160 1.88100 2.12635 2.07168 2.08516 2.10951 2.08449 2.08918 2.12605 1.91676 2.24037 1.92817 1.83748 1.92815 1.92434 1.92025 1.92411 0.00059 -3.13873 1.06365 3.14096 -1.06521 0.00116 -3.12324 -3.09920 0.05959 -0.00326 3.14016 3.09489 -0.04488 0.10933 -3.00609 -2.98269 0.18508 1.39827 -2.76500 -0.74633 -1.40815 0.71176 2.73043 0.17548 -2.99431 2.99198 -0.17782 -0.00348 3.13074 -3.14003 -0.00581 0.00419 -3.13939 3.14113 -0.00245 3.14069 0.00136 -3.13331 0.01075 1.11864 -0.96566 -3.04160 -1.02701 -3.11131 1.09594 -3.04333 1.15555 -0.92039 3.13431 -1.02159 1.00503 -1.01147 1.11581 -3.14074 1.03062 -3.12529 -1.09866 0.00133 -3.13359 3.12837 -0.00655 3.12860 -0.01300 0.00612 -3.13547 -1.04150 1.04758 -3.13951 3.11210 -1.08201 1.01409 1.08069 -3.11342 -1.01732 -3.13149 0.00804 0.00174 3.14127 -0.00134 3.14015 3.14026 -0.00143 0.00314 -3.14094 -3.13636 0.00274 -0.00339 3.14070 3.13830 -0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.002959 0.000778 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.756256e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.5607182420 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 -0.0364825541 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.245412 0.000000 6.333883 2.261786 0.000000 2.297329 4.604830 4.173382 0.000000 2.281223 4.327434 5.054348 2.353495 0.000000 4.482199 4.181570 2.703269 2.212242 4.190358 0.000000 4.209535 2.221978 2.336993 2.385166 2.719145 2.414997 0.000000 3.425573 5.693962 6.849147 4.416442 2.501095 6.235074 4.637527 0.000000 2.824458 5.247946 6.340011 3.725019 1.465644 5.639608 4.023800 1.530632 0.000000 2.819826 5.733303 4.811505 1.418214 3.680510 2.244192 3.544017 5.576826 4.954107 0.000000 4.498941 4.900081 6.289796 4.828420 3.089654 6.221373 4.352268 1.531080 2.563887 6.080906 0.000000 4.164172 5.507443 4.078989 2.258454 4.590827 1.388557 3.542895 6.576859 5.982570 1.400906 6.824196 0.000000 3.613010 3.455486 2.777109 1.396278 2.890014 1.351282 1.316635 4.978044 4.335638 2.282189 4.985183 2.255330 0.000000 1.229601 5.025281 5.183438 1.439060 1.336510 3.615063 2.998576 3.216084 2.440713 2.519598 3.964544 3.644936 2.547059 0.000000 2.901151 7.091276 6.191344 2.578373 4.484882 3.565044 4.881443 6.115383 5.536698 1.391984 6.860000 2.423511 3.657088 3.174532 0.000000 5.245465 6.694528 4.988494 3.591374 5.941061 2.518773 4.862065 7.868649 7.305268 2.445300 8.141634 1.387242 3.610616 4.912597 2.852211 0.000000 5.516849 5.975999 7.289304 5.960394 4.493175 7.245177 5.564857 2.545419 3.923049 7.078466 1.529757 7.790227 6.124569 5.159149 7.765011 9.027792 0.000000 4.281469 8.039316 6.811635 3.768202 5.841964 4.108864 5.892712 7.474675 6.930862 2.382388 8.161850 2.742541 4.593472 4.548384 1.397164 2.430406 8.997461 0.000000 5.268344 7.876567 6.314665 4.161958 6.453891 3.716527 5.891212 8.244941 7.698182 2.775133 8.725493 2.371643 4.582197 5.257943 2.444464 1.394270 9.562467 1.400015 0.000000 5.564190 1.353802 1.233705 3.618100 4.006934 2.849357 1.361680 5.731930 5.208404 4.575281 5.168262 4.201954 2.311041 4.358671 5.960778 5.351913 6.264057 6.807701 6.560908 0.000000 7.673506 1.444643 2.655947 5.931882 5.769284 5.143752 3.559074 7.022059 6.641574 6.951682 6.082313 6.525120 4.679037 6.452259 8.334746 7.576826 7.007766 9.175098 8.852441 2.377716 0.000000 2.932687 6.143004 6.981084 4.141968 2.741346 6.018313 4.802504 1.096004 2.153142 5.110651 2.164554 6.174094 4.881229 2.984035 5.497790 7.381233 2.776833 6.810146 7.638530 5.968441 7.495219 0.000000 4.145694 6.607098 7.892672 5.419883 3.415079 7.305565 5.678081 1.096226 2.136561 6.537012 2.160158 7.602738 6.041019 4.130298 6.955735 8.877616 2.779983 8.319348 9.177414 6.748286 7.894797 1.760097 0.000000 3.806848 5.039117 6.434029 4.409840 2.063913 6.125564 4.221551 2.166438 1.091790 5.717392 2.785284 6.632397 4.786297 3.275287 6.404272 7.986375 4.213364 7.786982 8.479428 5.242049 6.351759 3.062398 2.510913 0.000000 2.574153 6.193519 7.125047 4.027985 2.083247 6.114718 4.793219 2.168201 1.090303 5.068155 3.500131 6.245809 4.888783 2.623091 5.398935 7.492372 4.708378 6.786913 7.705923 6.047302 7.601960 2.509760 2.426218 1.761748 0.000000 4.281500 4.026925 5.257902 4.119029 2.762089 5.265735 3.418693 2.160620 2.800012 5.375302 1.095433 5.963834 4.079644 3.538535 6.296648 7.276963 2.156484 7.541086 7.967276 4.181995 5.233908 2.519433 3.064596 3.098670 3.815282 0.000000 5.180256 4.721925 6.430340 5.401243 3.432066 6.702291 4.576388 2.154541 2.784664 6.742711 1.096772 7.432408 5.417692 4.543401 7.596520 8.789650 2.162548 8.921151 9.448583 5.247442 5.810471 3.063824 2.500232 2.558514 3.754265 1.755709 0.000000 3.150424 3.307799 4.187742 2.459164 1.020842 3.802103 1.881120 2.997377 2.161620 3.876169 3.084134 4.499087 2.451700 2.011872 4.919135 5.885072 4.519483 6.196798 6.603077 3.071003 4.748816 3.359222 3.962217 2.386913 2.982224 2.504793 3.275591 0.000000 2.341787 7.531946 6.910307 2.928525 4.324948 4.404790 5.313586 5.699994 5.139609 2.161179 6.646510 3.409518 4.219952 3.011120 1.077531 3.929700 7.528453 2.160255 3.421533 6.517828 8.855516 5.039723 6.422521 6.063941 4.824671 6.244434 7.397188 4.959284 0.000000 6.240176 6.836568 4.883507 4.407900 6.719252 2.844316 5.257858 8.676869 8.127404 3.424412 8.809910 2.153911 4.127599 5.797487 3.934774 1.082695 9.673689 3.422609 2.172676 5.484410 7.536243 8.233878 9.716735 8.743609 8.394577 7.877088 9.416410 6.531603 5.012290 0.000000 6.025762 6.862926 8.289278 6.765154 5.093513 8.204140 6.477711 2.807943 4.236633 7.883718 2.177936 8.695870 7.038108 5.806399 8.471332 9.940441 1.095028 9.737057 10.400388 7.219837 7.887937 3.130632 2.595266 4.439755 4.875957 3.074206 2.525591 5.238679 8.120767 10.634632 0.000000 5.261725 6.397772 7.406494 5.780138 4.659247 7.065938 5.708331 2.809251 4.241158 6.737535 2.176723 7.465467 6.056087 5.047369 7.314335 8.617281 1.095046 8.476257 9.061047 6.477385 7.467613 2.593452 3.143712 4.768159 4.917434 2.517955 3.078185 4.785732 7.073476 9.284765 1.767762 0.000000 6.368788 5.799182 7.197060 6.499528 5.152316 7.505141 5.752801 3.499676 4.737843 7.635648 2.181589 8.187200 6.444399 5.871667 8.439197 9.412413 1.094010 9.625408 10.062765 6.227445 6.649000 3.784276 3.783630 4.893663 5.621294 2.499466 2.507267 4.978968 8.310729 9.959536 1.768810 1.768445 0.000000 4.792786 9.076982 7.893820 4.690091 6.598883 5.190773 6.905693 8.072626 7.561240 3.364454 8.879334 3.826043 5.622626 5.277440 2.140120 3.405036 9.658340 1.083557 2.151000 7.865535 10.237949 7.344499 8.835123 8.457103 7.290583 8.340427 9.670797 7.058565 2.473608 4.312732 10.331642 9.084247 10.348331 0.000000 6.291845 8.819956 7.126115 5.243477 7.536585 4.638550 6.901904 9.300713 8.772319 3.858428 9.777726 3.359548 5.605011 6.333505 3.417285 2.145354 10.571164 2.153378 1.083454 7.484770 9.722121 8.662300 10.223450 9.558675 8.753943 9.010758 10.515835 7.679569 4.305681 2.502153 11.413703 10.029235 11.056257 2.469928 0.000000 8.075772 2.092881 2.657661 6.211277 6.237356 5.214670 3.923280 7.758571 7.202852 7.128093 6.950403 6.586512 4.915293 6.847807 8.508127 7.545511 7.972431 9.263955 8.850999 2.683179 1.091016 8.226228 8.641599 6.887611 8.089198 6.100859 6.668004 5.233693 9.089220 7.418504 8.843389 8.417426 7.676064 10.332727 9.671386 0.000000 8.159543 2.024621 3.712502 6.624891 6.098134 6.086769 4.245388 7.082042 6.762971 7.752284 6.042296 7.450049 5.471140 6.952814 9.114703 8.561768 6.917072 10.039216 9.803101 3.249137 1.087919 7.679783 7.850569 6.330028 7.755436 5.332253 5.596771 5.091556 9.549256 8.574288 7.705991 7.512324 6.480347 11.085748 10.704663 1.787656 0.000000 8.031257 2.092840 2.658741 6.211056 6.276407 5.209140 3.925377 7.396434 7.187365 7.125902 6.358236 6.581825 4.914233 6.837423 8.509762 7.541393 7.101672 9.265477 8.849707 2.683951 1.090989 7.761142 8.306515 7.014887 8.174439 5.438768 6.210031 5.275362 9.093162 7.412775 8.045536 7.460324 6.644830 10.336059 9.670155 1.787590 1.787486 0.000000 5.463661 3.986689 2.072470 3.176532 4.950790 1.013660 2.722659 6.954213 6.391482 3.232471 6.761456 2.164554 2.067914 4.534421 4.507827 2.920069 7.746665 4.891795 4.265949 2.642547 4.697001 6.803461 8.036403 6.776847 6.950946 5.744798 7.167659 4.405767 5.391781 2.863343 8.747396 7.612437 7.877707 5.972367 5.054184 4.666029 5.719154 4.658571 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385334 0.2298230 0.1493732 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413604280238 -989.413604280 1 9.853049264486e+02 -5.684896826148e+03 2.021641805399e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12085 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.87D+02 8.89D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 3.76D+01 1.22D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 2.98D-01 7.01D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.36D-03 2.90D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.91D-06 1.11D-04. 100 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.65D-09 4.77D-06. 39 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 6.89D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 9.52D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 727 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.453 -44.727 340.352 32.571 15.576 199.675 377.830 -37.889 347.795 36.762 17.451 205.053 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29413.400S Wed Mar 16 20:12:48 2022 -19.17166 -19.11732 -19.11098 -14.39974 -14.38096 -14.34131 -14.31635 -10.33224 -10.32705 -10.31989 -10.23448 -10.23237 -10.21684 -10.20134 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11785 -1.08763 -1.05331 -1.02447 -0.95153 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69571 -0.65592 -0.64396 -0.62964 -0.60290 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50960 -0.49295 -0.48904 -0.48122 -0.46815 -0.45987 -0.45703 -0.44961 -0.44595 -0.43771 -0.43402 -0.42165 -0.41859 -0.41243 -0.38504 -0.38030 -0.37311 -0.37094 -0.36730 -0.36235 -0.34777 -0.33890 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30183 -0.28528 -0.27384 -0.25424 -0.23316 -0.04860 -0.02387 -0.00490 0.00103 0.01387 0.01668 0.02257 0.02689 0.02975 0.03158 0.03558 0.04151 0.04621 0.04997 0.05103 0.05470 0.05881 0.06376 0.06852 0.07203 0.07490 0.07656 0.07786 0.08194 0.08583 0.08721 0.09466 0.10051 0.10405 0.10741 0.11404 0.11543 0.11970 0.12138 0.12970 0.13172 0.13523 0.13665 0.14196 0.14277 0.14667 0.14906 0.15468 0.15732 0.16019 0.16403 0.16580 0.16855 0.17335 0.17518 0.17673 0.18006 0.18228 0.18408 0.19230 0.19330 0.19654 0.19789 0.20095 0.20271 0.20540 0.20880 0.20990 0.21372 0.21605 0.21699 0.22354 0.22737 0.22804 0.23233 0.23637 0.23762 0.24057 0.24634 0.24828 0.25188 0.25338 0.25884 0.26029 0.26345 0.26623 0.26856 0.26873 0.27416 0.27960 0.28544 0.28695 0.28944 0.29115 0.29438 0.29865 0.30225 0.30532 0.30954 0.31327 0.31741 0.31958 0.32215 0.32511 0.32923 0.33215 0.34000 0.34325 0.35253 0.35534 0.35699 0.35984 0.36286 0.37438 0.38219 0.39760 0.40087 0.40458 0.41437 0.41566 0.42792 0.43018 0.43684 0.44380 0.44855 0.45304 0.45824 0.46336 0.46815 0.48204 0.48696 0.49981 0.50855 0.51247 0.52177 0.52415 0.53101 0.53627 0.53998 0.54132 0.54890 0.56174 0.56419 0.57104 0.57421 0.57738 0.58292 0.59287 0.59856 0.60420 0.60891 0.61361 0.62034 0.63300 0.63586 0.64261 0.64613 0.65625 0.65791 0.66312 0.67037 0.67513 0.68392 0.69266 0.69658 0.70304 0.70934 0.71205 0.71470 0.71641 0.72233 0.72816 0.73201 0.73873 0.74526 0.75163 0.75647 0.75908 0.76814 0.76942 0.77500 0.78375 0.79883 0.80545 0.82179 0.82764 0.83787 0.84353 0.85828 0.86433 0.86939 0.88760 0.89252 0.90198 0.90292 0.91989 0.92051 0.93017 0.93318 0.94894 0.95686 0.97304 0.97850 0.98872 0.99061 1.00114 1.00437 1.01010 1.01766 1.01965 1.02993 1.03883 1.05275 1.05730 1.07261 1.07517 1.08486 1.08989 1.09082 1.10273 1.11769 1.12332 1.12704 1.14323 1.14982 1.15510 1.16182 1.16790 1.17166 1.17909 1.19553 1.20706 1.22380 1.24880 1.25976 1.27620 1.28362 1.29288 1.30192 1.31329 1.33406 1.34897 1.36770 1.37170 1.37635 1.38523 1.40217 1.41945 1.43077 1.44671 1.44995 1.47093 1.47381 1.49674 1.50881 1.51362 1.52553 1.53476 1.54263 1.55176 1.55468 1.55752 1.56317 1.56559 1.57345 1.57759 1.58191 1.59292 1.59449 1.61163 1.61914 1.62818 1.63122 1.64379 1.65649 1.66643 1.67124 1.67625 1.68483 1.68992 1.70513 1.71067 1.71421 1.71834 1.73239 1.73720 1.74530 1.74899 1.75562 1.76282 1.77288 1.78735 1.79951 1.81111 1.81843 1.83517 1.84429 1.86540 1.86735 1.87488 1.88068 1.88733 1.89195 1.89991 1.90195 1.91950 1.92351 1.93386 1.94770 1.96010 1.98127 1.99413 2.01201 2.01908 2.02972 2.03941 2.05814 2.07629 2.08965 2.10193 2.10994 2.11815 2.12597 2.13050 2.14768 2.17598 2.18522 2.19631 2.20617 2.21006 2.22216 2.23258 2.24103 2.26594 2.28060 2.30931 2.32020 2.33208 2.34394 2.37575 2.39640 2.40303 2.41295 2.42427 2.43371 2.44206 2.45810 2.46766 2.47914 2.49004 2.50039 2.51874 2.52813 2.53681 2.53914 2.54341 2.54835 2.54979 2.56920 2.58916 2.59742 2.61380 2.61763 2.62841 2.63824 2.64390 2.66517 2.67263 2.67891 2.70154 2.70479 2.71697 2.72477 2.73398 2.73574 2.74354 2.74716 2.76769 2.77425 2.78190 2.78782 2.80137 2.80963 2.81387 2.81824 2.82757 2.83097 2.84902 2.85839 2.86323 2.87124 2.88004 2.88488 2.89098 2.91026 2.91744 2.93056 2.93628 2.95176 2.95744 2.98911 2.99943 3.00098 3.01491 3.02573 3.04464 3.04870 3.06402 3.07555 3.11075 3.12284 3.20617 3.21155 3.24745 3.25820 3.30526 3.31890 3.34098 3.34505 3.36024 3.39947 3.41781 3.43889 3.46595 3.48459 3.52859 3.54696 3.56930 3.59727 3.63063 3.63775 3.67221 3.71244 3.75617 3.78664 3.79595 3.81909 3.82303 3.83377 3.85612 3.87184 3.88009 3.89413 3.89965 3.92025 3.94544 3.96929 3.98732 4.03371 4.03793 4.06408 4.10044 4.11888 4.12615 4.21780 4.22440 4.36023 4.46443 4.70642 4.78122 4.83843 4.88621 4.95459 4.97846 5.03756 5.07826 5.09461 5.17461 5.25816 5.32218 5.34434 5.43121 5.70079 5.81421 5.88185 23.62015 23.81620 23.85093 23.87466 23.88956 23.90932 23.92081 23.93757 23.95314 23.96704 23.98505 24.06265 24.09757 24.18612 35.52206 35.64007 35.69839 35.72805 49.91912 50.00234 50.03699 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 -0.478696 -0.163430 -0.426217 -0.167168 -0.233953 -0.278121 -0.611077 -0.057179 -0.323564 1.007994 -0.152657 0.386327 0.346620 0.094954 -0.539223 -0.672584 -0.619028 -0.464251 -0.234640 0.247569 -0.137543 0.158664 0.152784 0.181740 0.185955 0.154241 0.147237 0.410733 0.179575 0.167846 0.144093 0.144532 0.146579 0.170777 0.172082 0.176238 0.183659 0.176971 0.422160 -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 -0.478696 -0.163430 -0.426217 -0.167168 0.176780 0.144039 -0.611077 0.254270 0.044131 1.007994 0.148822 0.386327 0.346620 0.094954 -0.359648 -0.504738 -0.183824 -0.293474 -0.062558 0.247569 0.399324 -0.00000 8.79003699e-02 1.04218640e+00 1.87749470e-01 3.81453176e+02 -4.47271413e+01 3.40351517e+02 3.25711378e+01 1.55759645e+01 1.99675369e+02 -4.9861 -4.4195 -0.0007 -0.0005 -0.0002 6.2113 18.5140 30.6182 48.8097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4607 30.5748 48.8009 56.5221 65.5042 79.0599 84.3965 96.4680 125.7836 137.0717 161.5213 185.1095 214.2396 249.4847 252.8732 263.3256 270.8507 299.3709 309.1736 324.6416 348.5205 393.1782 412.6422 416.8288 433.8163 531.0283 551.6164 569.9185 586.5163 632.0162 649.8327 698.6863 727.9455 732.3637 743.8190 752.0024 757.8847 761.4885 773.6734 793.3579 798.7247 853.5840 865.6345 866.5467 893.3544 937.1434 952.4969 954.3267 983.1927 994.1110 995.2634 1035.2744 1044.0456 1062.7069 1097.2761 1118.5151 1132.4236 1146.4382 1168.0149 1171.0708 1176.1783 1200.4448 1206.7218 1221.9519 1259.9908 1270.0966 1281.2609 1293.5535 1309.7334 1326.9295 1344.4658 1351.0908 1386.1384 1395.5594 1398.6169 1403.9190 1409.5353 1465.1843 1470.3343 1474.4113 1477.1257 1479.3109 1479.8465 1481.7860 1491.9796 1495.6728 1506.9523 1565.0985 1592.9541 1629.4410 1637.7129 1658.6619 1690.1376 3008.7424 3013.4614 3016.9785 3036.0332 3050.4581 3055.2201 3071.1657 3075.5423 3079.1301 3116.0062 3128.5501 3160.0586 3180.9455 3193.8426 3205.6795 3256.9117 3383.3700 3561.6041 4.0124 4.3780 5.1252 5.6717 6.1348 2.8264 2.4435 3.6783 3.5771 3.5693 3.5706 1.4007 3.1954 2.8421 2.1289 1.9684 5.5120 3.9201 4.1505 3.9337 6.5122 5.3328 4.6890 4.3300 3.2134 2.7004 6.2430 1.9142 1.5482 6.5219 6.1813 1.6900 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.4136043 2.102E-9 9.628E-6 0.3167496 0.3367884 -989.0768159 -989.0758717 -989.147656 13.7426021,-7.249309,-6.4932932,-3.9842217,3.89949,-0.5969886 C01 [X(C14H18N4O3)] 0.0263795 1.0397197 -0.2177519 -1.2395474 -0.381839 -0.0738222 -0.5796099 -1.9667567 0.0996006 -0.0836204 0.1124153 -0.6140212 -2.4277654 -0.9609194 -0.1079909 -0.6762132 -1.2023194 0.0668985 -0.1685732 0.0269641 -0.4638044 -1.0480382 0.5193538 -0.2025351 -0.1660883 -1.9842575 0.3030388 -0.0397248 0.4308574 -0.6530471 -1.469987 0.3635173 -0.2827858 0.0660559 -2.1820448 0.4263853 -0.2279325 0.4966394 -0.3099211 -1.7717985 0.1238968 -0.2039671 0.0736941 -1.0579962 -0.0097338 -0.563917 0.0324968 -0.7223664 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AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF67 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.5607182420 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 -0.0364825541 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245412 0.000000 6.333883 2.261786 0.000000 2.297329 4.604830 4.173382 0.000000 2.281223 4.327434 5.054348 2.353495 0.000000 4.482199 4.181570 2.703269 2.212242 4.190358 0.000000 4.209535 2.221978 2.336993 2.385166 2.719145 2.414997 0.000000 3.425573 5.693962 6.849147 4.416442 2.501095 6.235074 4.637527 0.000000 2.824458 5.247946 6.340011 3.725019 1.465644 5.639608 4.023800 1.530632 0.000000 2.819826 5.733303 4.811505 1.418214 3.680510 2.244192 3.544017 5.576826 4.954107 0.000000 4.498941 4.900081 6.289796 4.828420 3.089654 6.221373 4.352268 1.531080 2.563887 6.080906 0.000000 4.164172 5.507443 4.078989 2.258454 4.590827 1.388557 3.542895 6.576859 5.982570 1.400906 6.824196 0.000000 3.613010 3.455486 2.777109 1.396278 2.890014 1.351282 1.316635 4.978044 4.335638 2.282189 4.985183 2.255330 0.000000 1.229601 5.025281 5.183438 1.439060 1.336510 3.615063 2.998576 3.216084 2.440713 2.519598 3.964544 3.644936 2.547059 0.000000 2.901151 7.091276 6.191344 2.578373 4.484882 3.565044 4.881443 6.115383 5.536698 1.391984 6.860000 2.423511 3.657088 3.174532 0.000000 5.245465 6.694528 4.988494 3.591374 5.941061 2.518773 4.862065 7.868649 7.305268 2.445300 8.141634 1.387242 3.610616 4.912597 2.852211 0.000000 5.516849 5.975999 7.289304 5.960394 4.493175 7.245177 5.564857 2.545419 3.923049 7.078466 1.529757 7.790227 6.124569 5.159149 7.765011 9.027792 0.000000 4.281469 8.039316 6.811635 3.768202 5.841964 4.108864 5.892712 7.474675 6.930862 2.382388 8.161850 2.742541 4.593472 4.548384 1.397164 2.430406 8.997461 0.000000 5.268344 7.876567 6.314665 4.161958 6.453891 3.716527 5.891212 8.244941 7.698182 2.775133 8.725493 2.371643 4.582197 5.257943 2.444464 1.394270 9.562467 1.400015 0.000000 5.564190 1.353802 1.233705 3.618100 4.006934 2.849357 1.361680 5.731930 5.208404 4.575281 5.168262 4.201954 2.311041 4.358671 5.960778 5.351913 6.264057 6.807701 6.560908 0.000000 7.673506 1.444643 2.655947 5.931882 5.769284 5.143752 3.559074 7.022059 6.641574 6.951682 6.082313 6.525120 4.679037 6.452259 8.334746 7.576826 7.007766 9.175098 8.852441 2.377716 0.000000 2.932687 6.143004 6.981084 4.141968 2.741346 6.018313 4.802504 1.096004 2.153142 5.110651 2.164554 6.174094 4.881229 2.984035 5.497790 7.381233 2.776833 6.810146 7.638530 5.968441 7.495219 0.000000 4.145694 6.607098 7.892672 5.419883 3.415079 7.305565 5.678081 1.096226 2.136561 6.537012 2.160158 7.602738 6.041019 4.130298 6.955735 8.877616 2.779983 8.319348 9.177414 6.748286 7.894797 1.760097 0.000000 3.806848 5.039117 6.434029 4.409840 2.063913 6.125564 4.221551 2.166438 1.091790 5.717392 2.785284 6.632397 4.786297 3.275287 6.404272 7.986375 4.213364 7.786982 8.479428 5.242049 6.351759 3.062398 2.510913 0.000000 2.574153 6.193519 7.125047 4.027985 2.083247 6.114718 4.793219 2.168201 1.090303 5.068155 3.500131 6.245809 4.888783 2.623091 5.398935 7.492372 4.708378 6.786913 7.705923 6.047302 7.601960 2.509760 2.426218 1.761748 0.000000 4.281500 4.026925 5.257902 4.119029 2.762089 5.265735 3.418693 2.160620 2.800012 5.375302 1.095433 5.963834 4.079644 3.538535 6.296648 7.276963 2.156484 7.541086 7.967276 4.181995 5.233908 2.519433 3.064596 3.098670 3.815282 0.000000 5.180256 4.721925 6.430340 5.401243 3.432066 6.702291 4.576388 2.154541 2.784664 6.742711 1.096772 7.432408 5.417692 4.543401 7.596520 8.789650 2.162548 8.921151 9.448583 5.247442 5.810471 3.063824 2.500232 2.558514 3.754265 1.755709 0.000000 3.150424 3.307799 4.187742 2.459164 1.020842 3.802103 1.881120 2.997377 2.161620 3.876169 3.084134 4.499087 2.451700 2.011872 4.919135 5.885072 4.519483 6.196798 6.603077 3.071003 4.748816 3.359222 3.962217 2.386913 2.982224 2.504793 3.275591 0.000000 2.341787 7.531946 6.910307 2.928525 4.324948 4.404790 5.313586 5.699994 5.139609 2.161179 6.646510 3.409518 4.219952 3.011120 1.077531 3.929700 7.528453 2.160255 3.421533 6.517828 8.855516 5.039723 6.422521 6.063941 4.824671 6.244434 7.397188 4.959284 0.000000 6.240176 6.836568 4.883507 4.407900 6.719252 2.844316 5.257858 8.676869 8.127404 3.424412 8.809910 2.153911 4.127599 5.797487 3.934774 1.082695 9.673689 3.422609 2.172676 5.484410 7.536243 8.233878 9.716735 8.743609 8.394577 7.877088 9.416410 6.531603 5.012290 0.000000 6.025762 6.862926 8.289278 6.765154 5.093513 8.204140 6.477711 2.807943 4.236633 7.883718 2.177936 8.695870 7.038108 5.806399 8.471332 9.940441 1.095028 9.737057 10.400388 7.219837 7.887937 3.130632 2.595266 4.439755 4.875957 3.074206 2.525591 5.238679 8.120767 10.634632 0.000000 5.261725 6.397772 7.406494 5.780138 4.659247 7.065938 5.708331 2.809251 4.241158 6.737535 2.176723 7.465467 6.056087 5.047369 7.314335 8.617281 1.095046 8.476257 9.061047 6.477385 7.467613 2.593452 3.143712 4.768159 4.917434 2.517955 3.078185 4.785732 7.073476 9.284765 1.767762 0.000000 6.368788 5.799182 7.197060 6.499528 5.152316 7.505141 5.752801 3.499676 4.737843 7.635648 2.181589 8.187200 6.444399 5.871667 8.439197 9.412413 1.094010 9.625408 10.062765 6.227445 6.649000 3.784276 3.783630 4.893663 5.621294 2.499466 2.507267 4.978968 8.310729 9.959536 1.768810 1.768445 0.000000 4.792786 9.076982 7.893820 4.690091 6.598883 5.190773 6.905693 8.072626 7.561240 3.364454 8.879334 3.826043 5.622626 5.277440 2.140120 3.405036 9.658340 1.083557 2.151000 7.865535 10.237949 7.344499 8.835123 8.457103 7.290583 8.340427 9.670797 7.058565 2.473608 4.312732 10.331642 9.084247 10.348331 0.000000 6.291845 8.819956 7.126115 5.243477 7.536585 4.638550 6.901904 9.300713 8.772319 3.858428 9.777726 3.359548 5.605011 6.333505 3.417285 2.145354 10.571164 2.153378 1.083454 7.484770 9.722121 8.662300 10.223450 9.558675 8.753943 9.010758 10.515835 7.679569 4.305681 2.502153 11.413703 10.029235 11.056257 2.469928 0.000000 8.075772 2.092881 2.657661 6.211277 6.237356 5.214670 3.923280 7.758571 7.202852 7.128093 6.950403 6.586512 4.915293 6.847807 8.508127 7.545511 7.972431 9.263955 8.850999 2.683179 1.091016 8.226228 8.641599 6.887611 8.089198 6.100859 6.668004 5.233693 9.089220 7.418504 8.843389 8.417426 7.676064 10.332727 9.671386 0.000000 8.159543 2.024621 3.712502 6.624891 6.098134 6.086769 4.245388 7.082042 6.762971 7.752284 6.042296 7.450049 5.471140 6.952814 9.114703 8.561768 6.917072 10.039216 9.803101 3.249137 1.087919 7.679783 7.850569 6.330028 7.755436 5.332253 5.596771 5.091556 9.549256 8.574288 7.705991 7.512324 6.480347 11.085748 10.704663 1.787656 0.000000 8.031257 2.092840 2.658741 6.211056 6.276407 5.209140 3.925377 7.396434 7.187365 7.125902 6.358236 6.581825 4.914233 6.837423 8.509762 7.541393 7.101672 9.265477 8.849707 2.683951 1.090989 7.761142 8.306515 7.014887 8.174439 5.438768 6.210031 5.275362 9.093162 7.412775 8.045536 7.460324 6.644830 10.336059 9.670155 1.787590 1.787486 0.000000 5.463661 3.986689 2.072470 3.176532 4.950790 1.013660 2.722659 6.954213 6.391482 3.232471 6.761456 2.164554 2.067914 4.534421 4.507827 2.920069 7.746665 4.891795 4.265949 2.642547 4.697001 6.803461 8.036403 6.776847 6.950946 5.744798 7.167659 4.405767 5.391781 2.863343 8.747396 7.612437 7.877707 5.972367 5.054184 4.666029 5.719154 4.658571 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385334 0.2298230 0.1493732 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413604280228 -989.413604280 1 9.853049277406e+02 -5.684896828664e+03 2.021641806623e+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. PT265.100S Wed Mar 16 20:13:22 2022 -19.17166 -19.11732 -19.11098 -14.39974 -14.38096 -14.34131 -14.31635 -10.33224 -10.32704 -10.31989 -10.23448 -10.23237 -10.21684 -10.20134 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11785 -1.08763 -1.05331 -1.02447 -0.95153 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69571 -0.65592 -0.64396 -0.62964 -0.60290 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50960 -0.49295 -0.48904 -0.48122 -0.46815 -0.45987 -0.45703 -0.44961 -0.44595 -0.43771 -0.43402 -0.42165 -0.41859 -0.41243 -0.38504 -0.38030 -0.37311 -0.37094 -0.36730 -0.36235 -0.34777 -0.33890 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30183 -0.28528 -0.27384 -0.25424 -0.23316 -0.04860 -0.02387 -0.00490 0.00103 0.01387 0.01668 0.02257 0.02689 0.02975 0.03158 0.03558 0.04151 0.04621 0.04997 0.05103 0.05470 0.05881 0.06376 0.06852 0.07203 0.07490 0.07656 0.07786 0.08194 0.08583 0.08721 0.09466 0.10051 0.10405 0.10741 0.11404 0.11543 0.11970 0.12138 0.12970 0.13172 0.13523 0.13665 0.14196 0.14277 0.14667 0.14906 0.15468 0.15732 0.16019 0.16403 0.16580 0.16855 0.17335 0.17518 0.17673 0.18006 0.18228 0.18408 0.19230 0.19330 0.19654 0.19789 0.20095 0.20271 0.20540 0.20880 0.20990 0.21372 0.21605 0.21699 0.22354 0.22737 0.22804 0.23233 0.23637 0.23762 0.24057 0.24634 0.24828 0.25188 0.25338 0.25884 0.26029 0.26345 0.26623 0.26856 0.26873 0.27416 0.27960 0.28544 0.28695 0.28944 0.29115 0.29438 0.29865 0.30225 0.30532 0.30954 0.31327 0.31741 0.31958 0.32215 0.32511 0.32923 0.33215 0.34000 0.34325 0.35253 0.35534 0.35699 0.35984 0.36286 0.37438 0.38219 0.39760 0.40087 0.40458 0.41437 0.41566 0.42792 0.43018 0.43684 0.44380 0.44855 0.45304 0.45824 0.46336 0.46815 0.48204 0.48696 0.49981 0.50855 0.51247 0.52177 0.52415 0.53101 0.53627 0.53998 0.54132 0.54890 0.56174 0.56419 0.57104 0.57421 0.57738 0.58292 0.59287 0.59856 0.60420 0.60891 0.61361 0.62034 0.63300 0.63586 0.64261 0.64613 0.65625 0.65791 0.66312 0.67037 0.67513 0.68392 0.69266 0.69658 0.70304 0.70934 0.71205 0.71470 0.71641 0.72233 0.72816 0.73201 0.73873 0.74526 0.75163 0.75647 0.75908 0.76814 0.76942 0.77500 0.78375 0.79883 0.80545 0.82179 0.82764 0.83787 0.84353 0.85828 0.86433 0.86939 0.88760 0.89252 0.90198 0.90292 0.91989 0.92051 0.93017 0.93318 0.94894 0.95686 0.97304 0.97850 0.98872 0.99061 1.00114 1.00437 1.01010 1.01766 1.01965 1.02993 1.03883 1.05275 1.05730 1.07261 1.07517 1.08486 1.08989 1.09082 1.10273 1.11769 1.12332 1.12704 1.14323 1.14982 1.15510 1.16182 1.16790 1.17167 1.17909 1.19553 1.20706 1.22380 1.24880 1.25976 1.27620 1.28362 1.29288 1.30192 1.31329 1.33406 1.34897 1.36770 1.37170 1.37635 1.38523 1.40217 1.41945 1.43077 1.44671 1.44995 1.47093 1.47381 1.49674 1.50881 1.51362 1.52553 1.53476 1.54263 1.55176 1.55468 1.55752 1.56317 1.56559 1.57345 1.57759 1.58191 1.59292 1.59449 1.61163 1.61914 1.62818 1.63122 1.64379 1.65649 1.66643 1.67124 1.67625 1.68483 1.68992 1.70513 1.71067 1.71421 1.71834 1.73239 1.73720 1.74530 1.74899 1.75562 1.76282 1.77288 1.78735 1.79951 1.81111 1.81843 1.83517 1.84429 1.86540 1.86735 1.87488 1.88068 1.88733 1.89195 1.89991 1.90195 1.91950 1.92351 1.93386 1.94770 1.96010 1.98127 1.99413 2.01201 2.01908 2.02972 2.03941 2.05814 2.07629 2.08965 2.10193 2.10994 2.11815 2.12597 2.13050 2.14768 2.17598 2.18522 2.19631 2.20617 2.21006 2.22216 2.23258 2.24103 2.26594 2.28060 2.30931 2.32020 2.33208 2.34394 2.37575 2.39640 2.40303 2.41295 2.42427 2.43371 2.44206 2.45810 2.46766 2.47914 2.49004 2.50039 2.51874 2.52813 2.53681 2.53914 2.54341 2.54835 2.54979 2.56920 2.58916 2.59742 2.61380 2.61763 2.62841 2.63824 2.64390 2.66517 2.67263 2.67891 2.70154 2.70479 2.71697 2.72477 2.73398 2.73574 2.74354 2.74716 2.76769 2.77425 2.78190 2.78782 2.80137 2.80963 2.81387 2.81824 2.82757 2.83097 2.84902 2.85839 2.86323 2.87124 2.88004 2.88488 2.89098 2.91026 2.91744 2.93056 2.93628 2.95176 2.95744 2.98911 2.99943 3.00098 3.01491 3.02573 3.04464 3.04870 3.06402 3.07555 3.11075 3.12284 3.20617 3.21155 3.24745 3.25820 3.30526 3.31890 3.34098 3.34505 3.36024 3.39947 3.41781 3.43889 3.46595 3.48459 3.52859 3.54696 3.56930 3.59727 3.63063 3.63775 3.67221 3.71244 3.75617 3.78664 3.79595 3.81909 3.82303 3.83377 3.85612 3.87184 3.88009 3.89413 3.89965 3.92025 3.94544 3.96929 3.98732 4.03371 4.03793 4.06408 4.10044 4.11888 4.12615 4.21780 4.22440 4.36023 4.46443 4.70642 4.78122 4.83843 4.88621 4.95459 4.97846 5.03756 5.07826 5.09461 5.17461 5.25816 5.32218 5.34434 5.43121 5.70079 5.81421 5.88185 23.62015 23.81620 23.85093 23.87466 23.88956 23.90932 23.92081 23.93757 23.95314 23.96704 23.98505 24.06265 24.09757 24.18612 35.52206 35.64007 35.69839 35.72805 49.91912 50.00234 50.03699 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 -0.478696 -0.163430 -0.426217 -0.167168 -0.233953 -0.278121 -0.611077 -0.057179 -0.323564 1.007994 -0.152657 0.386327 0.346621 0.094954 -0.539223 -0.672584 -0.619028 -0.464252 -0.234640 0.247570 -0.137543 0.158665 0.152784 0.181740 0.185955 0.154241 0.147238 0.410733 0.179575 0.167846 0.144093 0.144532 0.146579 0.170777 0.172082 0.176238 0.183659 0.176971 0.422160 -0.00000 0.2234 2.6490 0.4772 2.7009 -99.1784 -128.7292 -126.5093 2.1294 6.1551 0.3205 18.9606 -10.5902 -8.3704 2.1294 6.1551 0.3205 40.8334 72.2308 -10.5330 -43.1000 21.6154 7.8639 -16.8963 12.0893 -5.1978 -1.9368 -5189.2562 -3536.0703 -598.4547 -75.1260 175.7515 -228.5295 -34.7274 10.4525 19.0180 -1286.8288 -1103.9934 -690.4428 55.6458 41.1094 4.0688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR PAULAPLA 16-Mar-2022 0 Wavefunction benomyl CONF67water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4136043 RMSD=3.258e-09 Dipole=0.02638,1.0397205,-0.2177518 Quadrupole=13.7425811,-7.2492989,-6.4932822,-3.9842273,3.8994862,-0.5969887 PG=C01 [X(C14H18N4O3)] 0 -0.6235528604 -2.6801364143 0.7194397193 0 2.5485143398 2.6721140296 0.1748532844 0 0.4961786118 3.4604794452 -0.356252842 0 -0.854856997 -0.4249298469 0.3476051639 0 1.1939233625 -1.3426932111 1.0541097747 0 -1.4725631126 1.6104744469 -0.2603284099 0 0.8587538977 1.2308327383 0.2427064031 0 2.7012623189 -3.015973206 -0.0337970771 0 2.1368553706 -2.4439841076 1.2689339632 0 -2.2531943624 -0.4600752305 0.1136213372 0 3.5485529532 -2.0187005779 -0.8286261082 0 -2.6247182851 0.8355143461 -0.2684189875 0 -0.401607921 0.8740904629 0.1094780142 0 -0.0768919892 -1.5787493548 0.7141632984 0 -3.2095046974 -1.466727257 0.2123244749 0 -3.9345944369 1.1784706685 -0.5701580527 0 4.1066695754 -2.6215230386 -2.1190783659 0 -4.5308863579 -1.128216319 -0.0900472106 0 -4.8910589354 0.1683334504 -0.4764112387 0 1.2160974611 2.520159851 -0.0105002423 0 3.0799729606 3.995837737 -0.0538377718 0 1.8724777715 -3.3771400313 -0.6533938875 0 3.3101727252 -3.8907630289 0.2224870857 0 2.943573264 -2.0496391165 1.8899851629 0 1.6297115738 -3.2222444387 1.8397898665 0 2.9461096742 -1.1365176278 -1.0710887397 0 4.3733353885 -1.6670499119 -0.1969738496 0 1.5474612344 -0.4023417013 0.8728136308 0 -2.9462911317 -2.4684377173 0.5095921402 0 -4.191613303 2.188817417 -0.862339351 0 4.7391652976 -3.4897667271 -1.9065003017 0 3.2977915236 -2.9536400265 -2.7782749767 0 4.7102789238 -1.8949737947 -2.6710202374 0 -5.2931802192 -1.8952469632 -0.0217273272 0 -5.9263548795 0.3926207019 -0.7038544404 0 2.6227454062 4.7138731927 0.6285723261 0 4.1466611947 3.9147202606 0.1440621205 0 2.9099881963 4.3021066485 -1.0870666435 0 -1.3824358216 2.5948154195 -0.4849551771 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benomyl CONF67 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.5607182420 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 -0.0364825541 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245412 0.000000 6.333883 2.261786 0.000000 2.297329 4.604830 4.173382 0.000000 2.281223 4.327434 5.054348 2.353495 0.000000 4.482199 4.181570 2.703269 2.212242 4.190358 0.000000 4.209535 2.221978 2.336993 2.385166 2.719145 2.414997 0.000000 3.425573 5.693962 6.849147 4.416442 2.501095 6.235074 4.637527 0.000000 2.824458 5.247946 6.340011 3.725019 1.465644 5.639608 4.023800 1.530632 0.000000 2.819826 5.733303 4.811505 1.418214 3.680510 2.244192 3.544017 5.576826 4.954107 0.000000 4.498941 4.900081 6.289796 4.828420 3.089654 6.221373 4.352268 1.531080 2.563887 6.080906 0.000000 4.164172 5.507443 4.078989 2.258454 4.590827 1.388557 3.542895 6.576859 5.982570 1.400906 6.824196 0.000000 3.613010 3.455486 2.777109 1.396278 2.890014 1.351282 1.316635 4.978044 4.335638 2.282189 4.985183 2.255330 0.000000 1.229601 5.025281 5.183438 1.439060 1.336510 3.615063 2.998576 3.216084 2.440713 2.519598 3.964544 3.644936 2.547059 0.000000 2.901151 7.091276 6.191344 2.578373 4.484882 3.565044 4.881443 6.115383 5.536698 1.391984 6.860000 2.423511 3.657088 3.174532 0.000000 5.245465 6.694528 4.988494 3.591374 5.941061 2.518773 4.862065 7.868649 7.305268 2.445300 8.141634 1.387242 3.610616 4.912597 2.852211 0.000000 5.516849 5.975999 7.289304 5.960394 4.493175 7.245177 5.564857 2.545419 3.923049 7.078466 1.529757 7.790227 6.124569 5.159149 7.765011 9.027792 0.000000 4.281469 8.039316 6.811635 3.768202 5.841964 4.108864 5.892712 7.474675 6.930862 2.382388 8.161850 2.742541 4.593472 4.548384 1.397164 2.430406 8.997461 0.000000 5.268344 7.876567 6.314665 4.161958 6.453891 3.716527 5.891212 8.244941 7.698182 2.775133 8.725493 2.371643 4.582197 5.257943 2.444464 1.394270 9.562467 1.400015 0.000000 5.564190 1.353802 1.233705 3.618100 4.006934 2.849357 1.361680 5.731930 5.208404 4.575281 5.168262 4.201954 2.311041 4.358671 5.960778 5.351913 6.264057 6.807701 6.560908 0.000000 7.673506 1.444643 2.655947 5.931882 5.769284 5.143752 3.559074 7.022059 6.641574 6.951682 6.082313 6.525120 4.679037 6.452259 8.334746 7.576826 7.007766 9.175098 8.852441 2.377716 0.000000 2.932687 6.143004 6.981084 4.141968 2.741346 6.018313 4.802504 1.096004 2.153142 5.110651 2.164554 6.174094 4.881229 2.984035 5.497790 7.381233 2.776833 6.810146 7.638530 5.968441 7.495219 0.000000 4.145694 6.607098 7.892672 5.419883 3.415079 7.305565 5.678081 1.096226 2.136561 6.537012 2.160158 7.602738 6.041019 4.130298 6.955735 8.877616 2.779983 8.319348 9.177414 6.748286 7.894797 1.760097 0.000000 3.806848 5.039117 6.434029 4.409840 2.063913 6.125564 4.221551 2.166438 1.091790 5.717392 2.785284 6.632397 4.786297 3.275287 6.404272 7.986375 4.213364 7.786982 8.479428 5.242049 6.351759 3.062398 2.510913 0.000000 2.574153 6.193519 7.125047 4.027985 2.083247 6.114718 4.793219 2.168201 1.090303 5.068155 3.500131 6.245809 4.888783 2.623091 5.398935 7.492372 4.708378 6.786913 7.705923 6.047302 7.601960 2.509760 2.426218 1.761748 0.000000 4.281500 4.026925 5.257902 4.119029 2.762089 5.265735 3.418693 2.160620 2.800012 5.375302 1.095433 5.963834 4.079644 3.538535 6.296648 7.276963 2.156484 7.541086 7.967276 4.181995 5.233908 2.519433 3.064596 3.098670 3.815282 0.000000 5.180256 4.721925 6.430340 5.401243 3.432066 6.702291 4.576388 2.154541 2.784664 6.742711 1.096772 7.432408 5.417692 4.543401 7.596520 8.789650 2.162548 8.921151 9.448583 5.247442 5.810471 3.063824 2.500232 2.558514 3.754265 1.755709 0.000000 3.150424 3.307799 4.187742 2.459164 1.020842 3.802103 1.881120 2.997377 2.161620 3.876169 3.084134 4.499087 2.451700 2.011872 4.919135 5.885072 4.519483 6.196798 6.603077 3.071003 4.748816 3.359222 3.962217 2.386913 2.982224 2.504793 3.275591 0.000000 2.341787 7.531946 6.910307 2.928525 4.324948 4.404790 5.313586 5.699994 5.139609 2.161179 6.646510 3.409518 4.219952 3.011120 1.077531 3.929700 7.528453 2.160255 3.421533 6.517828 8.855516 5.039723 6.422521 6.063941 4.824671 6.244434 7.397188 4.959284 0.000000 6.240176 6.836568 4.883507 4.407900 6.719252 2.844316 5.257858 8.676869 8.127404 3.424412 8.809910 2.153911 4.127599 5.797487 3.934774 1.082695 9.673689 3.422609 2.172676 5.484410 7.536243 8.233878 9.716735 8.743609 8.394577 7.877088 9.416410 6.531603 5.012290 0.000000 6.025762 6.862926 8.289278 6.765154 5.093513 8.204140 6.477711 2.807943 4.236633 7.883718 2.177936 8.695870 7.038108 5.806399 8.471332 9.940441 1.095028 9.737057 10.400388 7.219837 7.887937 3.130632 2.595266 4.439755 4.875957 3.074206 2.525591 5.238679 8.120767 10.634632 0.000000 5.261725 6.397772 7.406494 5.780138 4.659247 7.065938 5.708331 2.809251 4.241158 6.737535 2.176723 7.465467 6.056087 5.047369 7.314335 8.617281 1.095046 8.476257 9.061047 6.477385 7.467613 2.593452 3.143712 4.768159 4.917434 2.517955 3.078185 4.785732 7.073476 9.284765 1.767762 0.000000 6.368788 5.799182 7.197060 6.499528 5.152316 7.505141 5.752801 3.499676 4.737843 7.635648 2.181589 8.187200 6.444399 5.871667 8.439197 9.412413 1.094010 9.625408 10.062765 6.227445 6.649000 3.784276 3.783630 4.893663 5.621294 2.499466 2.507267 4.978968 8.310729 9.959536 1.768810 1.768445 0.000000 4.792786 9.076982 7.893820 4.690091 6.598883 5.190773 6.905693 8.072626 7.561240 3.364454 8.879334 3.826043 5.622626 5.277440 2.140120 3.405036 9.658340 1.083557 2.151000 7.865535 10.237949 7.344499 8.835123 8.457103 7.290583 8.340427 9.670797 7.058565 2.473608 4.312732 10.331642 9.084247 10.348331 0.000000 6.291845 8.819956 7.126115 5.243477 7.536585 4.638550 6.901904 9.300713 8.772319 3.858428 9.777726 3.359548 5.605011 6.333505 3.417285 2.145354 10.571164 2.153378 1.083454 7.484770 9.722121 8.662300 10.223450 9.558675 8.753943 9.010758 10.515835 7.679569 4.305681 2.502153 11.413703 10.029235 11.056257 2.469928 0.000000 8.075772 2.092881 2.657661 6.211277 6.237356 5.214670 3.923280 7.758571 7.202852 7.128093 6.950403 6.586512 4.915293 6.847807 8.508127 7.545511 7.972431 9.263955 8.850999 2.683179 1.091016 8.226228 8.641599 6.887611 8.089198 6.100859 6.668004 5.233693 9.089220 7.418504 8.843389 8.417426 7.676064 10.332727 9.671386 0.000000 8.159543 2.024621 3.712502 6.624891 6.098134 6.086769 4.245388 7.082042 6.762971 7.752284 6.042296 7.450049 5.471140 6.952814 9.114703 8.561768 6.917072 10.039216 9.803101 3.249137 1.087919 7.679783 7.850569 6.330028 7.755436 5.332253 5.596771 5.091556 9.549256 8.574288 7.705991 7.512324 6.480347 11.085748 10.704663 1.787656 0.000000 8.031257 2.092840 2.658741 6.211056 6.276407 5.209140 3.925377 7.396434 7.187365 7.125902 6.358236 6.581825 4.914233 6.837423 8.509762 7.541393 7.101672 9.265477 8.849707 2.683951 1.090989 7.761142 8.306515 7.014887 8.174439 5.438768 6.210031 5.275362 9.093162 7.412775 8.045536 7.460324 6.644830 10.336059 9.670155 1.787590 1.787486 0.000000 5.463661 3.986689 2.072470 3.176532 4.950790 1.013660 2.722659 6.954213 6.391482 3.232471 6.761456 2.164554 2.067914 4.534421 4.507827 2.920069 7.746665 4.891795 4.265949 2.642547 4.697001 6.803461 8.036403 6.776847 6.950946 5.744798 7.167659 4.405767 5.391781 2.863343 8.747396 7.612437 7.877707 5.972367 5.054184 4.666029 5.719154 4.658571 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385334 0.2298230 0.1493732 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413604280228 -989.413604280 1 9.853049277405e+02 -5.684896828664e+03 2.021641806623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4395 279.28 0.4976 0.000 77 78 0.69173 -989.250457298 2 Singlet-A 4.8481 255.74 0.0138 0.000 76 78 0.49952 77 79 -0.47167 3 Singlet-A 5.1064 242.80 0.2006 0.000 74 78 -0.19251 75 78 0.16652 76 78 0.43129 76 80 0.17046 77 79 0.41776 77 80 0.18220 4 Singlet-A 5.1932 238.75 0.0285 0.000 74 78 0.62542 74 80 0.11608 75 78 -0.16206 76 78 0.15887 77 79 0.14046 5 Singlet-A 5.5126 224.91 0.0123 0.000 74 78 0.20380 75 78 0.64312 76 79 -0.11452 6 Singlet-A 5.5577 223.09 0.2981 0.000 76 79 -0.44232 77 79 -0.18062 77 80 0.49280 7 Singlet-A 5.6405 219.81 0.0023 0.000 77 81 0.68378 8 Singlet-A 5.8861 210.64 0.0057 0.000 72 78 -0.12169 73 78 0.57051 73 79 0.22855 75 79 0.17268 76 79 0.16346 77 80 0.13020 9 Singlet-A 5.9936 206.86 0.3583 0.000 72 78 -0.17500 73 78 -0.24735 75 78 0.12559 76 78 -0.11010 76 79 0.43105 77 80 0.39020 10 Singlet-A 6.0808 203.89 0.0095 0.000 77 82 0.66557 77 83 -0.12514 77 84 -0.11153 PT13037.100S Wed Mar 16 20:40:35 2022 -19.17166 -19.11732 -19.11098 -14.39974 -14.38096 -14.34131 -14.31635 -10.33224 -10.32704 -10.31989 -10.23448 -10.23237 -10.21684 -10.20134 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11785 -1.08763 -1.05331 -1.02447 -0.95153 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69571 -0.65592 -0.64396 -0.62964 -0.60290 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50960 -0.49295 -0.48904 -0.48122 -0.46815 -0.45987 -0.45703 -0.44961 -0.44595 -0.43771 -0.43402 -0.42165 -0.41859 -0.41243 -0.38504 -0.38030 -0.37311 -0.37094 -0.36730 -0.36235 -0.34777 -0.33890 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30183 -0.28528 -0.27384 -0.25424 -0.23316 -0.04860 -0.02387 -0.00490 0.00103 0.01387 0.01668 0.02257 0.02689 0.02975 0.03158 0.03558 0.04151 0.04621 0.04997 0.05103 0.05470 0.05881 0.06376 0.06852 0.07203 0.07490 0.07656 0.07786 0.08194 0.08583 0.08721 0.09466 0.10051 0.10405 0.10741 0.11404 0.11543 0.11970 0.12138 0.12970 0.13172 0.13523 0.13665 0.14196 0.14277 0.14667 0.14906 0.15468 0.15732 0.16019 0.16403 0.16580 0.16855 0.17335 0.17518 0.17673 0.18006 0.18228 0.18408 0.19230 0.19330 0.19654 0.19789 0.20095 0.20271 0.20540 0.20880 0.20990 0.21372 0.21605 0.21699 0.22354 0.22737 0.22804 0.23233 0.23637 0.23762 0.24057 0.24634 0.24828 0.25188 0.25338 0.25884 0.26029 0.26345 0.26623 0.26856 0.26873 0.27416 0.27960 0.28544 0.28695 0.28944 0.29115 0.29438 0.29865 0.30225 0.30532 0.30954 0.31327 0.31741 0.31958 0.32215 0.32511 0.32923 0.33215 0.34000 0.34325 0.35253 0.35534 0.35699 0.35984 0.36286 0.37438 0.38219 0.39760 0.40087 0.40458 0.41437 0.41566 0.42792 0.43018 0.43684 0.44380 0.44855 0.45304 0.45824 0.46336 0.46815 0.48204 0.48696 0.49981 0.50855 0.51247 0.52177 0.52415 0.53101 0.53627 0.53998 0.54132 0.54890 0.56174 0.56419 0.57104 0.57421 0.57738 0.58292 0.59287 0.59856 0.60420 0.60891 0.61361 0.62034 0.63300 0.63586 0.64261 0.64613 0.65625 0.65791 0.66312 0.67037 0.67513 0.68392 0.69266 0.69658 0.70304 0.70934 0.71205 0.71470 0.71641 0.72233 0.72816 0.73201 0.73873 0.74526 0.75163 0.75647 0.75908 0.76814 0.76942 0.77500 0.78375 0.79883 0.80545 0.82179 0.82764 0.83787 0.84353 0.85828 0.86433 0.86939 0.88760 0.89252 0.90198 0.90292 0.91989 0.92051 0.93017 0.93318 0.94894 0.95686 0.97304 0.97850 0.98872 0.99061 1.00114 1.00437 1.01010 1.01766 1.01965 1.02993 1.03883 1.05275 1.05730 1.07261 1.07517 1.08486 1.08989 1.09082 1.10273 1.11769 1.12332 1.12704 1.14323 1.14982 1.15510 1.16182 1.16790 1.17167 1.17909 1.19553 1.20706 1.22380 1.24880 1.25976 1.27620 1.28362 1.29288 1.30192 1.31329 1.33406 1.34897 1.36770 1.37170 1.37635 1.38523 1.40217 1.41945 1.43077 1.44671 1.44995 1.47093 1.47381 1.49674 1.50881 1.51362 1.52553 1.53476 1.54263 1.55176 1.55468 1.55752 1.56317 1.56559 1.57345 1.57759 1.58191 1.59292 1.59449 1.61163 1.61914 1.62818 1.63122 1.64379 1.65649 1.66643 1.67124 1.67625 1.68483 1.68992 1.70513 1.71067 1.71421 1.71834 1.73239 1.73720 1.74530 1.74899 1.75562 1.76282 1.77288 1.78735 1.79951 1.81111 1.81843 1.83517 1.84429 1.86540 1.86735 1.87488 1.88068 1.88733 1.89195 1.89991 1.90195 1.91950 1.92351 1.93386 1.94770 1.96010 1.98127 1.99413 2.01201 2.01908 2.02972 2.03941 2.05814 2.07629 2.08965 2.10193 2.10994 2.11815 2.12597 2.13050 2.14768 2.17598 2.18522 2.19631 2.20617 2.21006 2.22216 2.23258 2.24103 2.26594 2.28060 2.30931 2.32020 2.33208 2.34394 2.37575 2.39640 2.40303 2.41295 2.42427 2.43371 2.44206 2.45810 2.46766 2.47914 2.49004 2.50039 2.51874 2.52813 2.53681 2.53914 2.54341 2.54835 2.54979 2.56920 2.58916 2.59742 2.61380 2.61763 2.62841 2.63824 2.64390 2.66517 2.67263 2.67891 2.70154 2.70479 2.71697 2.72477 2.73398 2.73574 2.74354 2.74716 2.76769 2.77425 2.78190 2.78782 2.80137 2.80963 2.81387 2.81824 2.82757 2.83097 2.84902 2.85839 2.86323 2.87124 2.88004 2.88488 2.89098 2.91026 2.91744 2.93056 2.93628 2.95176 2.95744 2.98911 2.99943 3.00098 3.01491 3.02573 3.04464 3.04870 3.06402 3.07555 3.11075 3.12284 3.20617 3.21155 3.24745 3.25820 3.30526 3.31890 3.34098 3.34505 3.36024 3.39947 3.41781 3.43889 3.46595 3.48459 3.52859 3.54696 3.56930 3.59727 3.63063 3.63775 3.67221 3.71244 3.75617 3.78664 3.79595 3.81909 3.82303 3.83377 3.85612 3.87184 3.88009 3.89413 3.89965 3.92025 3.94544 3.96929 3.98732 4.03371 4.03793 4.06408 4.10044 4.11888 4.12615 4.21780 4.22440 4.36023 4.46443 4.70642 4.78122 4.83843 4.88621 4.95459 4.97846 5.03756 5.07826 5.09461 5.17461 5.25816 5.32218 5.34434 5.43121 5.70079 5.81421 5.88185 23.62015 23.81620 23.85093 23.87466 23.88956 23.90932 23.92081 23.93757 23.95314 23.96704 23.98505 24.06265 24.09757 24.18612 35.52206 35.64007 35.69839 35.72805 49.91912 50.00234 50.03699 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 -0.478696 -0.163430 -0.426217 -0.167168 -0.233953 -0.278121 -0.611077 -0.057179 -0.323564 1.007994 -0.152657 0.386327 0.346621 0.094954 -0.539223 -0.672584 -0.619028 -0.464252 -0.234640 0.247570 -0.137543 0.158665 0.152784 0.181740 0.185955 0.154241 0.147238 0.410733 0.179575 0.167846 0.144093 0.144532 0.146579 0.170777 0.172082 0.176238 0.183659 0.176971 0.422160 -0.00000 0.2234 2.6490 0.4772 2.7009 -99.1784 -128.7292 -126.5093 2.1294 6.1551 0.3205 18.9606 -10.5902 -8.3704 2.1294 6.1551 0.3205 40.8334 72.2308 -10.5330 -43.1000 21.6154 7.8639 -16.8963 12.0893 -5.1978 -1.9368 -5189.2562 -3536.0703 -598.4547 -75.1260 175.7515 -228.5295 -34.7274 10.4525 19.0180 -1286.8288 -1103.9934 -690.4428 55.6458 41.1094 4.0688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR PAULAPLA 16-Mar-2022 0 Electronic spectrum benomyl CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4136043 RMSD=3.455e-09 PG=C01 [X(C14H18N4O3)] 0 -0.6235528604 -2.6801364143 0.7194397193 0 2.5485143398 2.6721140296 0.1748532844 0 0.4961786118 3.4604794452 -0.356252842 0 -0.854856997 -0.4249298469 0.3476051639 0 1.1939233625 -1.3426932111 1.0541097747 0 -1.4725631126 1.6104744469 -0.2603284099 0 0.8587538977 1.2308327383 0.2427064031 0 2.7012623189 -3.015973206 -0.0337970771 0 2.1368553706 -2.4439841076 1.2689339632 0 -2.2531943624 -0.4600752305 0.1136213372 0 3.5485529532 -2.0187005779 -0.8286261082 0 -2.6247182851 0.8355143461 -0.2684189875 0 -0.401607921 0.8740904629 0.1094780142 0 -0.0768919892 -1.5787493548 0.7141632984 0 -3.2095046974 -1.466727257 0.2123244749 0 -3.9345944369 1.1784706685 -0.5701580527 0 4.1066695754 -2.6215230386 -2.1190783659 0 -4.5308863579 -1.128216319 -0.0900472106 0 -4.8910589354 0.1683334504 -0.4764112387 0 1.2160974611 2.520159851 -0.0105002423 0 3.0799729606 3.995837737 -0.0538377718 0 1.8724777715 -3.3771400313 -0.6533938875 0 3.3101727252 -3.8907630289 0.2224870857 0 2.943573264 -2.0496391165 1.8899851629 0 1.6297115738 -3.2222444387 1.8397898665 0 2.9461096742 -1.1365176278 -1.0710887397 0 4.3733353885 -1.6670499119 -0.1969738496 0 1.5474612344 -0.4023417013 0.8728136308 0 -2.9462911317 -2.4684377173 0.5095921402 0 -4.191613303 2.188817417 -0.862339351 0 4.7391652976 -3.4897667271 -1.9065003017 0 3.2977915236 -2.9536400265 -2.7782749767 0 4.7102789238 -1.8949737947 -2.6710202374 0 -5.2931802192 -1.8952469632 -0.0217273272 0 -5.9263548795 0.3926207019 -0.7038544404 0 2.6227454062 4.7138731927 0.6285723261 0 4.1466611947 3.9147202606 0.1440621205 0 2.9099881963 4.3021066485 -1.0870666435 0 -1.3824358216 2.5948154195 -0.4849551771 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF67 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1688.5607182420 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 -0.0364825541 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245412 0.000000 6.333883 2.261786 0.000000 2.297329 4.604830 4.173382 0.000000 2.281223 4.327434 5.054348 2.353495 0.000000 4.482199 4.181570 2.703269 2.212242 4.190358 0.000000 4.209535 2.221978 2.336993 2.385166 2.719145 2.414997 0.000000 3.425573 5.693962 6.849147 4.416442 2.501095 6.235074 4.637527 0.000000 2.824458 5.247946 6.340011 3.725019 1.465644 5.639608 4.023800 1.530632 0.000000 2.819826 5.733303 4.811505 1.418214 3.680510 2.244192 3.544017 5.576826 4.954107 0.000000 4.498941 4.900081 6.289796 4.828420 3.089654 6.221373 4.352268 1.531080 2.563887 6.080906 0.000000 4.164172 5.507443 4.078989 2.258454 4.590827 1.388557 3.542895 6.576859 5.982570 1.400906 6.824196 0.000000 3.613010 3.455486 2.777109 1.396278 2.890014 1.351282 1.316635 4.978044 4.335638 2.282189 4.985183 2.255330 0.000000 1.229601 5.025281 5.183438 1.439060 1.336510 3.615063 2.998576 3.216084 2.440713 2.519598 3.964544 3.644936 2.547059 0.000000 2.901151 7.091276 6.191344 2.578373 4.484882 3.565044 4.881443 6.115383 5.536698 1.391984 6.860000 2.423511 3.657088 3.174532 0.000000 5.245465 6.694528 4.988494 3.591374 5.941061 2.518773 4.862065 7.868649 7.305268 2.445300 8.141634 1.387242 3.610616 4.912597 2.852211 0.000000 5.516849 5.975999 7.289304 5.960394 4.493175 7.245177 5.564857 2.545419 3.923049 7.078466 1.529757 7.790227 6.124569 5.159149 7.765011 9.027792 0.000000 4.281469 8.039316 6.811635 3.768202 5.841964 4.108864 5.892712 7.474675 6.930862 2.382388 8.161850 2.742541 4.593472 4.548384 1.397164 2.430406 8.997461 0.000000 5.268344 7.876567 6.314665 4.161958 6.453891 3.716527 5.891212 8.244941 7.698182 2.775133 8.725493 2.371643 4.582197 5.257943 2.444464 1.394270 9.562467 1.400015 0.000000 5.564190 1.353802 1.233705 3.618100 4.006934 2.849357 1.361680 5.731930 5.208404 4.575281 5.168262 4.201954 2.311041 4.358671 5.960778 5.351913 6.264057 6.807701 6.560908 0.000000 7.673506 1.444643 2.655947 5.931882 5.769284 5.143752 3.559074 7.022059 6.641574 6.951682 6.082313 6.525120 4.679037 6.452259 8.334746 7.576826 7.007766 9.175098 8.852441 2.377716 0.000000 2.932687 6.143004 6.981084 4.141968 2.741346 6.018313 4.802504 1.096004 2.153142 5.110651 2.164554 6.174094 4.881229 2.984035 5.497790 7.381233 2.776833 6.810146 7.638530 5.968441 7.495219 0.000000 4.145694 6.607098 7.892672 5.419883 3.415079 7.305565 5.678081 1.096226 2.136561 6.537012 2.160158 7.602738 6.041019 4.130298 6.955735 8.877616 2.779983 8.319348 9.177414 6.748286 7.894797 1.760097 0.000000 3.806848 5.039117 6.434029 4.409840 2.063913 6.125564 4.221551 2.166438 1.091790 5.717392 2.785284 6.632397 4.786297 3.275287 6.404272 7.986375 4.213364 7.786982 8.479428 5.242049 6.351759 3.062398 2.510913 0.000000 2.574153 6.193519 7.125047 4.027985 2.083247 6.114718 4.793219 2.168201 1.090303 5.068155 3.500131 6.245809 4.888783 2.623091 5.398935 7.492372 4.708378 6.786913 7.705923 6.047302 7.601960 2.509760 2.426218 1.761748 0.000000 4.281500 4.026925 5.257902 4.119029 2.762089 5.265735 3.418693 2.160620 2.800012 5.375302 1.095433 5.963834 4.079644 3.538535 6.296648 7.276963 2.156484 7.541086 7.967276 4.181995 5.233908 2.519433 3.064596 3.098670 3.815282 0.000000 5.180256 4.721925 6.430340 5.401243 3.432066 6.702291 4.576388 2.154541 2.784664 6.742711 1.096772 7.432408 5.417692 4.543401 7.596520 8.789650 2.162548 8.921151 9.448583 5.247442 5.810471 3.063824 2.500232 2.558514 3.754265 1.755709 0.000000 3.150424 3.307799 4.187742 2.459164 1.020842 3.802103 1.881120 2.997377 2.161620 3.876169 3.084134 4.499087 2.451700 2.011872 4.919135 5.885072 4.519483 6.196798 6.603077 3.071003 4.748816 3.359222 3.962217 2.386913 2.982224 2.504793 3.275591 0.000000 2.341787 7.531946 6.910307 2.928525 4.324948 4.404790 5.313586 5.699994 5.139609 2.161179 6.646510 3.409518 4.219952 3.011120 1.077531 3.929700 7.528453 2.160255 3.421533 6.517828 8.855516 5.039723 6.422521 6.063941 4.824671 6.244434 7.397188 4.959284 0.000000 6.240176 6.836568 4.883507 4.407900 6.719252 2.844316 5.257858 8.676869 8.127404 3.424412 8.809910 2.153911 4.127599 5.797487 3.934774 1.082695 9.673689 3.422609 2.172676 5.484410 7.536243 8.233878 9.716735 8.743609 8.394577 7.877088 9.416410 6.531603 5.012290 0.000000 6.025762 6.862926 8.289278 6.765154 5.093513 8.204140 6.477711 2.807943 4.236633 7.883718 2.177936 8.695870 7.038108 5.806399 8.471332 9.940441 1.095028 9.737057 10.400388 7.219837 7.887937 3.130632 2.595266 4.439755 4.875957 3.074206 2.525591 5.238679 8.120767 10.634632 0.000000 5.261725 6.397772 7.406494 5.780138 4.659247 7.065938 5.708331 2.809251 4.241158 6.737535 2.176723 7.465467 6.056087 5.047369 7.314335 8.617281 1.095046 8.476257 9.061047 6.477385 7.467613 2.593452 3.143712 4.768159 4.917434 2.517955 3.078185 4.785732 7.073476 9.284765 1.767762 0.000000 6.368788 5.799182 7.197060 6.499528 5.152316 7.505141 5.752801 3.499676 4.737843 7.635648 2.181589 8.187200 6.444399 5.871667 8.439197 9.412413 1.094010 9.625408 10.062765 6.227445 6.649000 3.784276 3.783630 4.893663 5.621294 2.499466 2.507267 4.978968 8.310729 9.959536 1.768810 1.768445 0.000000 4.792786 9.076982 7.893820 4.690091 6.598883 5.190773 6.905693 8.072626 7.561240 3.364454 8.879334 3.826043 5.622626 5.277440 2.140120 3.405036 9.658340 1.083557 2.151000 7.865535 10.237949 7.344499 8.835123 8.457103 7.290583 8.340427 9.670797 7.058565 2.473608 4.312732 10.331642 9.084247 10.348331 0.000000 6.291845 8.819956 7.126115 5.243477 7.536585 4.638550 6.901904 9.300713 8.772319 3.858428 9.777726 3.359548 5.605011 6.333505 3.417285 2.145354 10.571164 2.153378 1.083454 7.484770 9.722121 8.662300 10.223450 9.558675 8.753943 9.010758 10.515835 7.679569 4.305681 2.502153 11.413703 10.029235 11.056257 2.469928 0.000000 8.075772 2.092881 2.657661 6.211277 6.237356 5.214670 3.923280 7.758571 7.202852 7.128093 6.950403 6.586512 4.915293 6.847807 8.508127 7.545511 7.972431 9.263955 8.850999 2.683179 1.091016 8.226228 8.641599 6.887611 8.089198 6.100859 6.668004 5.233693 9.089220 7.418504 8.843389 8.417426 7.676064 10.332727 9.671386 0.000000 8.159543 2.024621 3.712502 6.624891 6.098134 6.086769 4.245388 7.082042 6.762971 7.752284 6.042296 7.450049 5.471140 6.952814 9.114703 8.561768 6.917072 10.039216 9.803101 3.249137 1.087919 7.679783 7.850569 6.330028 7.755436 5.332253 5.596771 5.091556 9.549256 8.574288 7.705991 7.512324 6.480347 11.085748 10.704663 1.787656 0.000000 8.031257 2.092840 2.658741 6.211056 6.276407 5.209140 3.925377 7.396434 7.187365 7.125902 6.358236 6.581825 4.914233 6.837423 8.509762 7.541393 7.101672 9.265477 8.849707 2.683951 1.090989 7.761142 8.306515 7.014887 8.174439 5.438768 6.210031 5.275362 9.093162 7.412775 8.045536 7.460324 6.644830 10.336059 9.670155 1.787590 1.787486 0.000000 5.463661 3.986689 2.072470 3.176532 4.950790 1.013660 2.722659 6.954213 6.391482 3.232471 6.761456 2.164554 2.067914 4.534421 4.507827 2.920069 7.746665 4.891795 4.265949 2.642547 4.697001 6.803461 8.036403 6.776847 6.950946 5.744798 7.167659 4.405767 5.391781 2.863343 8.747396 7.612437 7.877707 5.972367 5.054184 4.666029 5.719154 4.658571 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385334 0.2298230 0.1493732 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 981 RedAO= T EigKep= 1.05D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.98D-07 NBFU= 978 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1088 1088 1088 1088 1088 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.418835867829 -989.481647089068 -0.062811221239 -989.481697447297 -0.000050358229 -989.481948978654 -0.000251531357 -989.481970437864 -0.000021459211 -989.481974339055 -0.000003901191 -989.481974583795 -0.000000244740 -989.481974600764 -0.000000016969 -989.481974603423 -0.000000002658 -989.481974603671 -0.000000000249 -989.481974603762 -0.000000000091 -989.481974604 11 9.850069473907e+02 -5.684983309059e+03 2.021957897045e+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. PT10835.400S Wed Mar 16 21:03:12 2022 -19.17073 -19.11501 -19.10943 -14.39759 -14.37864 -14.33975 -14.31397 -10.32803 -10.32342 -10.31670 -10.23207 -10.23002 -10.21472 -10.19973 -10.18592 -10.18512 -10.18022 -10.17834 -10.15886 -10.15645 -10.14868 -1.11356 -1.08361 -1.04922 -1.02032 -0.94855 -0.93132 -0.92151 -0.86022 -0.79181 -0.76504 -0.76073 -0.73498 -0.72333 -0.69328 -0.65359 -0.64195 -0.62770 -0.60125 -0.59178 -0.56895 -0.55483 -0.54507 -0.54090 -0.52324 -0.50854 -0.49080 -0.48777 -0.48002 -0.46628 -0.45818 -0.45549 -0.44797 -0.44492 -0.43640 -0.43237 -0.42073 -0.41782 -0.41142 -0.38429 -0.37902 -0.37226 -0.36969 -0.36582 -0.36193 -0.34724 -0.33819 -0.33548 -0.32450 -0.32258 -0.31559 -0.30652 -0.30056 -0.28371 -0.27334 -0.25362 -0.23225 -0.04722 -0.02393 -0.00472 -0.00021 0.01256 0.01546 0.02144 0.02535 0.02880 0.03018 0.03568 0.04054 0.04501 0.04834 0.04957 0.05304 0.05755 0.06260 0.06701 0.07091 0.07391 0.07480 0.07732 0.08040 0.08435 0.08586 0.09294 0.09851 0.10163 0.10540 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0.54904 0.55207 0.55984 0.56549 0.57019 0.57348 0.57480 0.57794 0.58482 0.58795 0.59083 0.59386 0.59713 0.60117 0.60385 0.60803 0.61536 0.61943 0.62071 0.62315 0.62553 0.63025 0.63277 0.63599 0.63929 0.64280 0.64649 0.65149 0.65560 0.66153 0.66697 0.66903 0.67292 0.67897 0.68239 0.68544 0.69273 0.69418 0.70080 0.70448 0.70577 0.71446 0.71476 0.71885 0.72317 0.72934 0.73289 0.73689 0.73794 0.74248 0.74722 0.74967 0.75466 0.75615 0.76594 0.76974 0.77470 0.78260 0.79190 0.79428 0.79777 0.80673 0.81306 0.81788 0.82123 0.82625 0.83333 0.83716 0.84701 0.85598 0.85679 0.85784 0.86318 0.87243 0.87531 0.88006 0.88395 0.88766 0.90303 0.90511 0.91170 0.91670 0.92307 0.92776 0.93714 0.94684 0.95554 0.96356 0.96822 0.97418 0.97796 0.98540 0.99145 0.99522 1.00112 1.00472 1.00905 1.01505 1.02367 1.02708 1.03257 1.03799 1.04278 1.04441 1.05017 1.05633 1.06141 1.07241 1.07618 1.08152 1.08371 1.08976 1.09904 1.10486 1.10618 1.11097 1.11206 1.11689 1.12001 1.12736 1.13485 1.13628 1.14654 1.15098 1.15489 1.15765 1.16093 1.16776 1.17264 1.17742 1.18036 1.18510 1.18918 1.19791 1.20415 1.20813 1.21211 1.21666 1.21990 1.22964 1.23195 1.23282 1.23444 1.23869 1.24396 1.25006 1.25641 1.26444 1.26575 1.27331 1.27471 1.28015 1.28324 1.28780 1.29527 1.29901 1.30157 1.30805 1.31307 1.32408 1.32817 1.33561 1.33841 1.34410 1.34866 1.35513 1.35858 1.36121 1.36673 1.37507 1.37597 1.38224 1.38349 1.38953 1.39452 1.39742 1.40523 1.40867 1.41582 1.42356 1.43189 1.43641 1.43947 1.44331 1.45093 1.45425 1.46577 1.46992 1.47521 1.47829 1.48465 1.48984 1.49659 1.49902 1.50024 1.51265 1.51566 1.52818 1.52987 1.53318 1.54016 1.55218 1.55962 1.56927 1.57342 1.58098 1.59353 1.59651 1.59831 1.61714 1.62028 1.63608 1.63973 1.65287 1.65830 1.67427 1.67878 1.68236 1.69500 1.70210 1.71908 1.72483 1.72629 1.74587 1.76156 1.76769 1.77984 1.78282 1.79112 1.79836 1.80076 1.81971 1.82538 1.83586 1.84712 1.86413 1.87281 1.88075 1.88235 1.89914 1.90924 1.91216 1.91836 1.93923 1.94020 1.95352 1.95779 1.95898 1.96315 1.97882 1.98296 1.98618 1.99359 2.00086 2.01449 2.01722 2.02033 2.02442 2.03470 2.04361 2.05184 2.05591 2.06195 2.06914 2.08924 2.10118 2.10333 2.11400 2.12699 2.13033 2.13404 2.14901 2.16594 2.17737 2.19430 2.20007 2.21145 2.21814 2.23554 2.26059 2.27807 2.28232 2.30659 2.31138 2.32946 2.33776 2.34041 2.35886 2.37308 2.38127 2.38868 2.40196 2.41745 2.42571 2.43385 2.43894 2.46080 2.47203 2.48678 2.50250 2.52707 2.54137 2.54245 2.56132 2.57644 2.59095 2.59972 2.60581 2.61462 2.62670 2.64343 2.67928 2.70483 2.70904 2.71529 2.72294 2.73124 2.74195 2.75401 2.75841 2.77077 2.78089 2.78577 2.79552 2.80372 2.80864 2.82301 2.82923 2.83504 2.84194 2.85396 2.85724 2.86449 2.87360 2.88141 2.88462 2.89542 2.89953 2.90315 2.90622 2.90961 2.91376 2.92632 2.92774 2.93620 2.94528 2.95295 2.96190 2.96966 2.97227 2.97333 2.98621 3.00200 3.01065 3.01865 3.04120 3.04850 3.05243 3.05694 3.06466 3.08168 3.08288 3.09126 3.09420 3.10967 3.13380 3.14258 3.15608 3.15934 3.17282 3.18051 3.19169 3.19801 3.20834 3.21017 3.22107 3.23272 3.23681 3.24455 3.25241 3.25843 3.25995 3.26462 3.27087 3.28631 3.29516 3.30604 3.30869 3.31871 3.32967 3.33630 3.34397 3.34973 3.35559 3.36069 3.37251 3.38159 3.38909 3.39699 3.41123 3.42322 3.43650 3.44352 3.45857 3.46442 3.46554 3.48283 3.50140 3.50407 3.51778 3.52943 3.53310 3.54335 3.56239 3.56950 3.57682 3.58648 3.59162 3.59967 3.61235 3.61486 3.62419 3.63105 3.63201 3.65092 3.65391 3.66193 3.67527 3.68205 3.68805 3.69569 3.70855 3.71530 3.72203 3.73459 3.75397 3.76960 3.78502 3.79304 3.79542 3.80521 3.80867 3.83312 3.83604 3.84780 3.85985 3.86894 3.87138 3.88417 3.89325 3.89822 3.90442 3.90822 3.91525 3.92898 3.95185 3.97285 3.99409 4.00177 4.01726 4.03088 4.03838 4.05037 4.05871 4.09324 4.09717 4.11811 4.11904 4.13420 4.13952 4.15427 4.15560 4.16526 4.17636 4.19008 4.20432 4.22030 4.22403 4.23044 4.23867 4.25250 4.25578 4.27778 4.28628 4.29239 4.29581 4.30040 4.31381 4.31990 4.32433 4.33291 4.33835 4.34482 4.35131 4.36271 4.37705 4.38387 4.38615 4.39309 4.41073 4.41758 4.42147 4.42815 4.43448 4.44779 4.46425 4.46780 4.47660 4.48168 4.48837 4.49586 4.50648 4.51173 4.52335 4.52989 4.54690 4.56126 4.56395 4.57824 4.58121 4.60627 4.60855 4.62010 4.62789 4.63729 4.65423 4.66120 4.68193 4.68514 4.71022 4.71531 4.72101 4.73627 4.74683 4.77321 4.78566 4.78965 4.79518 4.81394 4.82724 4.84344 4.85302 4.87051 4.88328 4.91908 4.96702 4.97967 4.99144 5.00203 5.03400 5.06644 5.07763 5.08183 5.09729 5.11609 5.13986 5.14820 5.15415 5.16135 5.16673 5.19713 5.21361 5.22970 5.26992 5.28629 5.31140 5.33351 5.34953 5.36280 5.38200 5.38994 5.46151 5.46662 5.47500 5.51609 5.53758 5.56819 5.58189 5.58873 5.59443 5.63090 5.64996 5.65477 5.67246 5.68377 5.71335 5.72632 5.73750 5.76080 5.79082 5.79799 5.80417 5.81496 5.83236 5.85177 5.87793 5.90084 5.93964 5.97209 5.98206 5.98225 6.02987 6.07670 6.11245 6.15740 6.26087 6.29118 6.30394 6.31017 6.36084 6.41944 6.49991 6.57034 6.66789 6.70885 6.80196 6.93001 6.99741 7.07666 7.08029 7.10661 7.12396 7.16162 7.18252 7.20470 7.21676 7.22273 7.24793 7.25907 7.26091 7.28656 7.30058 7.31559 7.31901 7.33961 7.35861 7.36339 7.36739 7.38112 7.38760 7.38899 7.40970 7.42580 7.43330 7.47724 7.48520 7.50100 7.50860 7.53026 7.56136 7.57439 7.59545 7.63367 7.64795 7.65560 7.68992 7.71025 7.76931 7.83824 7.85114 7.90465 7.91388 7.93166 7.94414 7.95170 7.96005 7.97403 8.00063 8.02486 8.04774 8.08086 8.11077 8.11665 8.16427 8.18921 8.22755 8.23438 8.23698 8.27606 8.29870 8.35219 8.37958 8.38678 8.42994 8.52028 8.53558 8.56832 8.65661 8.67322 9.37779 10.38238 10.38801 10.42659 10.46906 10.53198 10.58822 10.62739 10.67672 10.73886 10.78156 10.86028 10.96533 11.06290 11.17157 11.19790 11.34285 11.36549 11.52306 11.54081 11.87961 14.36971 14.40599 14.41111 14.45873 14.51469 14.51626 14.53380 14.65222 14.67031 14.78697 14.88018 14.98206 15.06567 15.10981 15.19864 24.11280 24.24687 24.30554 24.38278 24.49387 24.54680 24.93957 25.03371 25.12978 25.18117 25.24745 25.39676 25.42808 25.80643 36.07390 36.19410 36.24795 36.38254 50.21403 50.45717 50.46704 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 -0.856354 -0.542686 -0.780028 -1.050201 -0.741448 -1.000610 -1.113663 -0.061723 0.039435 0.399445 -0.370453 0.199333 1.527364 1.077201 0.015222 0.125030 -0.555757 -0.485430 -0.257322 1.144352 -0.019366 0.165413 0.143260 0.160358 0.156057 0.203191 0.158765 0.375149 0.188647 0.172509 0.154938 0.155099 0.147300 0.156919 0.157930 0.164152 0.160551 0.165846 0.321578 -0.00000 0.0783 2.5673 0.4084 2.6007 -99.3527 -129.1369 -126.0316 2.2212 6.1772 0.2432 18.8210 -10.9632 -7.8579 2.2212 6.1772 0.2432 36.8760 69.1185 -11.0247 -42.0451 22.6008 6.7226 -16.4456 12.1328 -5.2961 -1.8646 -5202.7836 -3548.0099 -596.9727 -73.4460 174.0565 -219.7832 -34.4701 11.7970 19.3662 -1291.8080 -1102.8529 -689.6899 55.0408 41.4366 3.2716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR PAULAPLA 16-Mar-2022 0 Single Point benomyl CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4819746 RMSD=3.560e-09 Dipole=0.080316,1.0018946,-0.1915653 Quadrupole=13.6231858,-7.5048528,-6.1183329,-4.0673606,3.9430756,-0.5210921 PG=C01 [X(C14H18N4O3)] 0 -0.6235528604 -2.6801364143 0.7194397193 0 2.5485143398 2.6721140296 0.1748532844 0 0.4961786118 3.4604794452 -0.356252842 0 -0.854856997 -0.4249298469 0.3476051639 0 1.1939233625 -1.3426932111 1.0541097747 0 -1.4725631126 1.6104744469 -0.2603284099 0 0.8587538977 1.2308327383 0.2427064031 0 2.7012623189 -3.015973206 -0.0337970771 0 2.1368553706 -2.4439841076 1.2689339632 0 -2.2531943624 -0.4600752305 0.1136213372 0 3.5485529532 -2.0187005779 -0.8286261082 0 -2.6247182851 0.8355143461 -0.2684189875 0 -0.401607921 0.8740904629 0.1094780142 0 -0.0768919892 -1.5787493548 0.7141632984 0 -3.2095046974 -1.466727257 0.2123244749 0 -3.9345944369 1.1784706685 -0.5701580527 0 4.1066695754 -2.6215230386 -2.1190783659 0 -4.5308863579 -1.128216319 -0.0900472106 0 -4.8910589354 0.1683334504 -0.4764112387 0 1.2160974611 2.520159851 -0.0105002423 0 3.0799729606 3.995837737 -0.0538377718 0 1.8724777715 -3.3771400313 -0.6533938875 0 3.3101727252 -3.8907630289 0.2224870857 0 2.943573264 -2.0496391165 1.8899851629 0 1.6297115738 -3.2222444387 1.8397898665 0 2.9461096742 -1.1365176278 -1.0710887397 0 4.3733353885 -1.6670499119 -0.1969738496 0 1.5474612344 -0.4023417013 0.8728136308 0 -2.9462911317 -2.4684377173 0.5095921402 0 -4.191613303 2.188817417 -0.862339351 0 4.7391652976 -3.4897667271 -1.9065003017 0 3.2977915236 -2.9536400265 -2.7782749767 0 4.7102789238 -1.8949737947 -2.6710202374 0 -5.2931802192 -1.8952469632 -0.0217273272 0 -5.9263548795 0.3926207019 -0.7038544404 0 2.6227454062 4.7138731927 0.6285723261 0 4.1466611947 3.9147202606 0.1440621205 0 2.9099881963 4.3021066485 -1.0870666435 0 -1.3824358216 2.5948154195 -0.4849551771