Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization benomyl CONF3 water EM64L-G16RevC.01 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266850/Gau-34907.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266850/" 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 CONF3 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 1.2182 1.3312 1.4243 1.2222 1.4058 1.3834 1.4245 1.4505 1.3286 1.0189 1.3774 1.3403 1.0108 1.3062 1.3568 1.5236 1.5246 1.094 1.0937 1.0877 1.0913 1.3925 1.3872 1.522 1.0928 1.0941 1.3811 1.3902 1.0763 1.3867 1.0811 1.0918 1.0906 1.0903 1.3923 1.0813 1.0813 1.0864 1.0901 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 117.1859 108.6264 123.2958 128.0261 123.0579 117.8779 116.6997 110.7569 127.144 122.0987 119.2765 115.1223 108.8365 107.4191 109.2359 109.7484 106.0876 111.7905 109.0991 108.7 111.3377 109.1601 106.5853 106.208 133.7387 120.0496 114.2411 107.9475 109.8162 109.0408 109.7537 105.6712 107.2013 129.9078 122.8903 107.2069 122.7672 130.0259 118.1155 126.1125 115.7477 117.381 122.6511 119.9679 116.9558 121.1725 121.8717 111.2802 110.8757 112.3168 107.4648 107.5737 107.0916 122.0113 118.5606 119.428 120.7116 119.5178 119.7706 122.3073 109.772 127.9203 105.8383 111.8016 111.7661 109.0123 109.0131 109.2955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.1152 -179.6896 179.9639 -61.4687 61.4148 0.2008 179.4783 177.775 -2.9476 -0.1216 179.8036 -177.5475 2.3777 -6.0862 172.2304 170.9952 -10.6882 -112.9862 10.5952 126.451 48.9597 172.541 -71.6031 -12.4338 169.4042 -174.5766 7.2614 0.134 -179.6059 -179.6351 0.625 -0.0076 -179.9255 179.7751 -0.1428 -178.8947 1.012 179.153 -0.6379 59.2869 -63.0221 179.581 -63.6991 173.9919 56.595 -178.1486 59.5424 -57.8545 61.3316 -177.206 -62.4648 -175.8955 -54.4332 60.308 -59.9764 61.486 176.2272 -0.2014 179.5609 -179.5984 0.164 -179.3787 0.6724 -0.1802 179.8708 55.1546 174.709 -65.5182 -65.7029 53.8515 173.6243 178.9846 -61.461 58.3118 179.6996 -0.2179 -0.0045 -179.922 0.0484 -179.9277 179.9987 0.0227 -0.1302 179.9184 179.7867 -0.1647 0.1107 -179.938 -179.9135 0.0379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1716.6600869029 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.33D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.26D-07 NBFU= 568 Berny optimization. local minimum Step number 24 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00312 0.00433 0.00480 0.00601 0.00802 0.01370 0.01718 0.01923 0.02051 0.02105 0.02173 0.02204 0.02220 0.02230 0.02240 0.02249 0.02268 0.02280 0.02301 0.02400 0.02594 0.02775 0.02963 0.03470 0.03726 0.04645 0.04864 0.05345 0.05396 0.05510 0.05609 0.05990 0.08589 0.08711 0.09451 0.10194 0.10747 0.12058 0.12421 0.12629 0.12717 0.13595 0.15400 0.15529 0.15986 0.15999 0.16001 0.16001 0.16020 0.16040 0.16045 0.16084 0.16114 0.21773 0.21970 0.22214 0.22502 0.22945 0.23079 0.23979 0.24219 0.24703 0.25003 0.25025 0.25352 0.26320 0.27603 0.29929 0.30223 0.31489 0.32925 0.33861 0.34268 0.34398 0.34462 0.34506 0.34593 0.34686 0.34755 0.34804 0.35048 0.35169 0.35271 0.35774 0.35837 0.35858 0.35944 0.36701 0.38278 0.39077 0.40918 0.42865 0.43517 0.44406 0.45087 0.45811 0.46695 0.46991 0.47866 0.48119 0.48708 0.51612 0.54877 0.55545 0.58255 0.60125 0.78139 0.86757 0.96290 0.97290 -1.48354268e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.32194 2.55816 2.72998 2.33146 2.67972 2.63864 2.72198 2.76907 2.52686 1.93097 2.62422 2.55347 1.91577 2.48861 2.57309 2.89763 2.89986 2.07062 2.07170 2.05730 2.06312 2.64717 2.63051 2.89353 2.06966 2.07200 2.62167 2.64010 2.03639 2.63476 2.04599 2.06958 2.06743 2.06522 2.64570 2.04758 2.04741 2.05588 2.06170 2.06168 2.03027 1.89090 2.15734 2.23319 2.13518 2.06058 2.02472 1.93380 2.23343 2.11594 2.08116 2.00553 1.88874 1.87717 1.91177 1.91257 1.86253 1.95524 1.89073 1.87708 1.94789 1.91334 1.87654 1.85882 2.32286 2.10134 1.98822 1.88877 1.91220 1.90466 1.91493 1.84976 1.86937 2.27452 2.13927 1.87188 2.14846 2.26285 2.06617 2.19834 2.01821 2.04789 2.12215 2.11314 2.04198 2.11059 2.13062 1.93435 1.93679 1.94977 1.88129 1.88250 1.87634 2.12631 2.07187 2.08500 2.10957 2.08442 2.08919 2.12594 1.91668 2.24056 1.83744 1.92823 1.92804 1.92421 1.92441 1.92017 0.00016 3.14036 -3.13884 -1.06168 1.06705 0.00062 3.12250 3.08300 -0.07830 0.00178 -3.14065 -3.07727 0.06348 -0.12768 2.98319 2.94263 -0.22969 -1.72803 0.42811 2.45155 1.02544 -3.10160 -1.07817 -0.24036 2.93463 -3.00124 0.17375 0.00399 -3.12888 3.14144 0.00858 -0.00358 3.13892 -3.14136 0.00115 -3.13487 0.00568 3.13628 -0.00683 1.11638 -1.00729 -3.08438 -1.02601 3.13351 1.05641 -3.03212 1.12740 -0.94969 1.17876 -2.98283 -0.97351 -2.97444 -0.85285 1.15647 -0.93672 1.18488 -3.08899 -0.00271 3.13098 -3.12762 0.00608 -3.12554 0.01757 -0.00586 3.13725 1.01603 3.10570 -1.08380 -1.09674 0.99293 3.08661 -3.11637 -1.02670 1.06698 3.13030 -0.00914 -0.00139 -3.14083 0.00137 -3.13953 3.14145 0.00056 -0.00319 3.14038 3.13623 -0.00339 0.00326 -3.14032 -3.13904 0.00057 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00005 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 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0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 2.32195 2.55815 2.73000 2.33147 2.67971 2.63864 2.72198 2.76907 2.52685 1.93097 2.62422 2.55346 1.91578 2.48861 2.57309 2.89763 2.89986 2.07062 2.07170 2.05730 2.06312 2.64717 2.63051 2.89353 2.06965 2.07200 2.62167 2.64010 2.03639 2.63476 2.04599 2.06958 2.06743 2.06522 2.64570 2.04758 2.04741 2.05588 2.06170 2.06167 2.03027 1.89090 2.15734 2.23318 2.13518 2.06058 2.02472 1.93380 2.23344 2.11594 2.08116 2.00552 1.88873 1.87718 1.91177 1.91258 1.86254 1.95523 1.89072 1.87709 1.94789 1.91334 1.87654 1.85883 2.32286 2.10134 1.98822 1.88877 1.91220 1.90466 1.91493 1.84977 1.86937 2.27452 2.13927 1.87188 2.14846 2.26285 2.06617 2.19834 2.01821 2.04789 2.12215 2.11315 2.04197 2.11059 2.13062 1.93435 1.93679 1.94977 1.88129 1.88250 1.87634 2.12631 2.07187 2.08500 2.10957 2.08442 2.08919 2.12595 1.91669 2.24055 1.83743 1.92823 1.92803 1.92421 1.92441 1.92018 0.00017 3.14037 -3.13885 -1.06169 1.06704 0.00061 3.12248 3.08292 -0.07840 0.00178 -3.14064 -3.07719 0.06358 -0.12760 2.98326 2.94261 -0.22972 -1.72794 0.42819 2.45163 1.02554 -3.10152 -1.07807 -0.24034 2.93466 -3.00122 0.17378 0.00398 -3.12887 3.14146 0.00861 -0.00358 3.13891 -3.14138 0.00111 -3.13484 0.00573 3.13627 -0.00683 1.11639 -1.00726 -3.08437 -1.02600 3.13353 1.05643 -3.03211 1.12742 -0.94968 1.17880 -2.98279 -0.97346 -2.97441 -0.85281 1.15651 -0.93667 1.18492 -3.08894 -0.00271 3.13097 -3.12760 0.00608 -3.12553 0.01759 -0.00587 3.13725 1.01608 3.10575 -1.08375 -1.09669 0.99298 3.08666 -3.11633 -1.02665 1.06703 3.13029 -0.00916 -0.00139 -3.14083 0.00137 -3.13953 3.14145 0.00055 -0.00320 3.14038 3.13622 -0.00339 0.00326 -3.14032 -3.13904 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.000463 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.288148e-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 1.2287 1.3537 1.4446 1.2338 1.418 1.3963 1.4404 1.4653 1.3372 1.0218 1.3887 1.3512 1.0138 1.3169 1.3616 1.5334 1.5345 1.0957 1.0963 1.0887 1.0918 1.4008 1.392 1.5312 1.0952 1.0965 1.3873 1.3971 1.0776 1.3943 1.0827 1.0952 1.094 1.0929 1.4 1.0835 1.0834 1.0879 1.091 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3256 108.3405 123.6064 127.9524 122.337 118.0623 116.0081 110.7986 127.9663 121.2347 119.2419 114.9085 108.2166 107.5542 109.5361 109.5824 106.7153 112.027 108.3306 107.5489 111.6059 109.6262 107.5176 106.5028 133.0903 120.3979 113.9169 108.2188 109.5611 109.129 109.7172 105.9837 107.107 130.3202 122.571 107.2507 123.0977 129.6516 118.3829 125.9558 115.6347 117.3356 121.5902 121.0741 116.9966 120.9278 122.0755 110.8301 110.9701 111.7136 107.7901 107.8594 107.5066 121.8285 118.7096 119.4619 120.8693 119.4286 119.702 121.8076 109.8179 128.3744 105.2774 110.4796 110.4685 110.2489 110.2605 110.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0.0092 179.9291 -179.8424 -60.83 61.1373 0.0352 178.9059 176.6431 -4.4862 0.1021 -179.9459 -176.3148 3.6371 -7.3153 170.9241 168.6003 -13.1603 -99.0089 24.5289 140.4632 58.7536 -177.7086 -61.7743 -13.7717 168.1419 -171.9582 9.9553 0.2284 -179.2714 179.9912 0.4913 -0.2053 179.847 -179.9866 0.0657 -179.6148 0.3256 179.6957 -0.3911 63.9639 -57.7132 -176.7221 -58.7861 179.5368 60.5279 -173.7274 64.5955 -54.4134 67.538 -170.9034 -55.7778 -170.4231 -48.8645 66.261 -53.67 67.8886 -176.9858 -0.1554 179.3921 -179.1992 0.3483 -179.0802 1.0066 -0.3357 179.7511 58.2141 177.9435 -62.0974 -62.8386 56.8908 176.8499 -178.555 -58.8256 61.1335 179.3532 -0.5238 -0.0795 -179.9566 0.0782 -179.8818 179.9919 0.0319 -0.183 179.9304 179.6925 -0.1941 0.1866 -179.9272 -179.8537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0379478327 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 6.183254 0.000000 6.270587 2.237177 0.000000 2.269067 4.557899 4.135602 0.000000 2.270861 4.280391 5.005148 2.332113 0.000000 4.432949 4.145141 2.684954 2.192534 4.153223 0.000000 4.166659 2.198904 2.317934 2.361319 2.688178 2.398796 0.000000 3.937356 5.011684 6.391309 4.525362 2.462920 6.148639 4.278331 0.000000 2.857048 5.142388 6.244508 3.700122 1.450503 5.583229 3.952356 1.523577 0.000000 2.774701 5.681603 4.776378 1.405809 3.645691 2.229513 3.515051 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3.591589 5.939047 2.519185 4.862346 7.953664 7.310120 2.445286 7.551282 1.387330 3.610844 4.912632 2.852222 0.000000 3.558399 7.207313 7.963523 5.030847 3.886777 6.884303 5.867569 2.569926 3.201878 5.808988 1.531192 6.905374 5.847279 3.910064 5.996722 8.011322 0.000000 4.275862 8.038810 6.810100 3.767821 5.836592 4.108921 5.892804 7.743606 6.953732 2.382348 7.233343 2.742572 4.593190 4.546608 1.397083 2.430465 7.227227 0.000000 5.261369 7.875806 6.312970 4.161825 6.450012 3.716756 5.891364 8.430060 7.712597 2.775047 7.931874 2.371650 4.582144 5.256938 2.444391 1.394254 8.132689 1.400045 0.000000 5.561555 1.353719 1.233758 3.618275 4.013874 2.848156 1.361622 5.372885 5.172479 4.574546 5.700172 4.201055 2.310883 4.361985 5.960084 5.351040 7.007964 6.806906 6.560010 0.000000 7.672262 1.444645 2.656103 5.932351 5.778451 5.142498 3.559035 6.513134 6.595378 6.951102 7.052933 6.524100 4.679021 6.456274 8.334237 7.575615 8.521801 9.174307 8.851316 2.377836 0.000000 4.438979 4.368862 5.893723 4.617463 2.710338 5.973447 3.924801 1.095726 2.145289 5.953628 2.163323 6.661877 4.682663 3.767569 6.812786 8.018888 3.497874 8.135027 8.662872 4.718819 5.574966 0.000000 4.546113 6.073430 7.530770 5.506771 3.403779 7.237473 5.401422 1.096298 2.137072 6.727984 2.164341 7.686553 5.938818 4.309989 7.298252 9.005859 2.770783 8.667218 9.427107 6.356729 7.297464 1.758829 0.000000 2.479476 6.208790 7.124682 3.991410 2.082266 6.090541 4.788192 2.183066 1.088677 5.024451 2.848821 6.210701 4.868017 2.566193 5.346550 7.455155 2.904211 6.736236 7.661384 6.050374 7.621494 3.065680 2.517737 0.000000 3.723198 5.232270 6.570111 4.401366 2.074574 6.169361 4.336841 2.160485 1.091756 5.678926 3.512307 6.629237 4.841330 3.236177 6.319998 7.970782 4.147616 7.703965 8.427199 5.390993 6.556161 2.473220 2.423859 1.758598 0.000000 4.648034 5.963715 6.988974 5.227630 4.005959 6.607107 5.182332 2.145973 3.498267 6.243554 1.095214 7.015235 5.537177 4.418120 6.846322 8.211822 2.154792 8.056609 8.664298 6.019046 7.101117 2.401642 2.525366 3.865450 4.294636 0.000000 3.120108 5.255158 5.867665 3.530715 2.752188 5.028001 3.922282 2.164184 2.806220 4.495256 1.096455 5.316074 3.993238 2.821514 5.123596 6.516859 2.163238 6.344162 6.947618 4.965250 6.544889 2.533549 3.068287 3.137102 3.812695 1.750157 0.000000 3.150380 3.317299 4.187302 2.445586 1.021825 3.790912 1.879565 2.803536 2.144780 3.861496 3.476954 4.485491 2.441424 2.007583 4.903736 5.871004 4.551870 6.180932 6.587646 3.073444 4.758310 2.608853 3.769441 2.996680 2.487045 4.198001 3.038908 0.000000 2.340310 7.531667 6.908948 2.927653 4.317750 4.404452 5.313391 6.056098 5.172289 2.161130 5.640320 3.409478 4.219198 3.008174 1.077609 3.929793 5.442670 2.160372 3.421631 6.517068 8.855079 6.635487 6.864130 4.765572 5.948260 6.592585 4.945079 4.944292 0.000000 6.232779 6.836055 4.882286 4.408541 6.718544 2.845330 5.258632 8.708465 8.127454 3.424572 8.322156 2.154272 4.128428 5.798188 3.934788 1.082692 8.889628 3.422509 2.172422 5.484012 7.535282 8.666957 9.782873 8.362080 8.747889 8.905947 7.262421 6.518912 5.012385 0.000000 4.417176 7.850170 8.815491 5.993020 4.566760 7.883264 6.686733 2.822839 3.578979 6.828515 2.176366 7.948024 6.784490 4.779566 6.992285 9.076014 1.095173 8.239045 9.185708 7.795727 9.134507 3.771568 2.577548 3.228089 4.337539 2.519462 3.077679 5.230344 6.370145 9.959626 0.000000 4.022084 7.749107 8.301945 5.393152 4.661945 7.098872 6.355967 3.514521 4.190883 5.978503 2.177267 7.015672 6.209094 4.461703 6.064201 8.004839 1.094036 7.168891 8.052405 7.451743 9.021966 4.319271 3.772870 3.895330 5.184449 2.483002 2.504709 5.275675 5.547352 8.865802 1.768748 0.000000 2.750385 7.345253 7.963884 4.583533 3.534131 6.611527 5.775722 2.864808 2.932819 5.262775 2.185660 6.484842 5.597090 3.358456 5.293578 7.559531 1.092868 6.547765 7.564474 7.026136 8.728679 3.884953 3.144252 2.328220 3.892632 3.076350 2.529708 4.372667 4.617965 8.506146 1.768584 1.763691 0.000000 4.788111 9.076554 7.892295 4.689685 6.592760 5.190809 6.905800 8.403065 7.590129 3.364472 7.839413 3.826049 5.622322 5.275278 2.140149 3.404993 7.638183 1.083533 2.150912 7.864775 10.237222 8.893419 9.262614 7.236850 8.351550 8.684066 7.018038 7.042627 2.473934 4.312436 8.607174 7.520220 6.892195 0.000000 6.284602 8.819091 7.124370 5.243342 7.532609 4.638827 6.902053 9.495744 8.787530 3.858331 8.950914 3.359536 5.604997 6.332385 3.417209 2.145279 9.102490 2.153407 1.083444 7.483832 9.720842 9.731546 10.489087 8.709182 9.502822 9.659659 7.961173 7.664017 4.305812 2.501680 10.156713 8.958695 8.532089 2.469811 0.000000 8.159827 2.024554 3.712605 6.625378 6.107679 6.085514 4.245130 6.523165 6.713511 7.751824 7.202546 7.449121 5.471020 6.957070 9.114332 8.560654 8.700194 10.038552 9.802087 3.249124 1.087924 5.508172 7.177333 7.781691 6.552955 7.170326 6.848071 5.103707 9.548956 8.573403 9.198625 9.264118 8.973383 11.085171 10.703491 0.000000 8.083345 2.092886 2.656323 6.212366 6.248789 5.210111 3.923406 7.280407 7.171985 7.126995 7.872489 6.582732 4.914532 6.857149 8.507414 7.540104 9.296541 9.261562 8.846526 2.682677 1.091003 6.396725 8.082278 8.163130 7.068978 8.016025 7.318029 5.237063 9.089969 7.411717 9.940277 9.818503 9.405602 10.330724 9.666043 1.787585 0.000000 8.018861 2.092740 2.660376 6.210588 6.282484 5.210996 3.925233 6.895217 7.128817 7.125374 7.222668 6.583112 4.914872 6.835387 8.508962 7.543850 8.700919 9.265766 8.851388 2.684671 1.090992 5.959792 7.715775 8.135362 7.224914 7.161787 6.645860 5.287744 9.091078 7.417097 9.357652 9.081739 8.985066 10.336045 9.672369 1.787701 1.787581 0.000000 5.457276 3.983769 2.069154 3.176505 4.951980 1.013784 2.721257 6.804591 6.372988 3.232522 6.711579 2.165261 2.067430 4.535681 4.508185 2.921509 7.683993 4.892679 4.267217 2.639772 4.693966 6.485158 7.887575 6.932221 6.844656 7.187304 5.717111 4.395860 5.391838 2.865642 8.668902 7.884576 7.492739 5.973240 5.055624 5.716104 4.657785 4.660747 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3035471 0.2672355 0.1530453 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= 588 588 588 588 588 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= 1.46D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.78D-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= 587 587 587 587 587 MxSgAt= 39 MxSgA2= 39. 1 7.25346890e-02 1.12346386e+00 2.13932298e-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 -0.005975618 -0.018371631 0.000083646 0.014003119 -0.003974403 -0.003312086 -0.010595613 0.014801621 0.005198041 -0.000403721 -0.003437798 -0.000918706 0.003925200 0.002662623 -0.003207981 -0.003532882 0.009828074 0.002750068 0.007842461 -0.000688947 -0.001760958 0.004037749 0.001030345 -0.000283831 0.003217934 -0.005466775 -0.004236529 -0.003502323 -0.003145816 -0.000223364 0.000654040 0.001840603 0.002812085 -0.004851972 0.002043464 0.001458307 0.002783161 0.000048709 -0.000476254 0.004456213 0.006983693 -0.000561690 0.000545889 -0.005428015 -0.001512553 -0.002132073 0.004433527 0.001382632 -0.002207327 -0.002915473 0.001330340 -0.003606273 -0.003767767 -0.000384650 -0.005050789 0.000949404 0.001007292 -0.003518063 -0.010000561 -0.001544984 0.006407738 0.011174146 0.001848620 0.000093205 0.001685161 -0.000363005 0.000868918 -0.001648554 -0.000177757 -0.001497883 -0.000195521 0.000834689 0.000432614 0.000636424 -0.001502583 0.001486574 0.000288642 0.001149885 -0.001509670 0.000689984 -0.000493057 -0.000409231 0.002290212 0.001225217 0.001958881 -0.000056076 -0.000355361 0.000250643 0.001309939 0.000302142 0.001874953 -0.001523284 -0.000728701 -0.000531800 -0.000116767 0.002416159 -0.001473430 0.000451860 -0.001693653 -0.001124259 -0.001259494 -0.000125649 -0.001590878 0.000264175 0.000292111 0.001538067 -0.001091735 -0.000523871 -0.002263805 -0.000696710 -0.001351641 -0.001824056 -0.001396507 0.001410716 0.001224305 0.001769230 0.000236911 0.018371631 0.004017602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.413437045433 -989.413441697951 -0.000004652518 -989.413441718414 -0.000000020463 -989.413441743346 -0.000000024932 -989.413441745761 -0.000000002416 -989.413441746159 -0.000000000397 -989.413441746185 -0.000000000026 -989.413441746 7 9.853081286901e+02 -5.712229755946e+03 2.035365207545e+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) PT54452.400S Thu Mar 17 08:54:38 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 -0.472195 -0.138503 -0.426865 -0.146091 -0.242571 -0.275211 -0.620336 -0.394602 -0.024231 1.002055 -0.151957 0.387193 0.382159 0.010079 -0.544251 -0.685880 -0.527792 -0.464560 -0.224871 0.274687 -0.147066 0.165145 0.161601 0.174871 0.174236 0.147350 0.142421 0.403105 0.176222 0.165241 0.143540 0.147105 0.139090 0.167663 0.169202 0.181425 0.174972 0.175677 0.421939 -0.00000 -19.17160 -19.11723 -19.11001 -14.39934 -14.38084 -14.34127 -14.31615 -10.33214 -10.32713 -10.31974 -10.23424 -10.23226 -10.21682 -10.20053 -10.18765 -10.18681 -10.18177 -10.17997 -10.16142 -10.15793 -10.14777 -1.11780 -1.08733 -1.05299 -1.02438 -0.95174 -0.93467 -0.92417 -0.86264 -0.79263 -0.76717 -0.76288 -0.73589 -0.72438 -0.69522 -0.65669 -0.64580 -0.63247 -0.59800 -0.59357 -0.57410 -0.55284 -0.54788 -0.54282 -0.52492 -0.50941 -0.49263 -0.48786 -0.47834 -0.46936 -0.46461 -0.45686 -0.45219 -0.44274 -0.43918 -0.43404 -0.42854 -0.41432 -0.39231 -0.38830 -0.38221 -0.38042 -0.37298 -0.37071 -0.36689 -0.34347 -0.33813 -0.32969 -0.32831 -0.32243 -0.31651 -0.30700 -0.30034 -0.28546 -0.27307 -0.25414 -0.23303 -0.04834 -0.02364 -0.00486 0.00076 0.01418 0.01555 0.02504 0.02627 0.02907 0.03083 0.03625 0.04433 0.04476 0.04800 0.05450 0.05522 0.05628 0.06674 0.06890 0.07050 0.07603 0.07855 0.07988 0.08138 0.08427 0.09381 0.09866 0.09980 0.10686 0.11007 0.11303 0.11702 0.12045 0.12385 0.12606 0.12988 0.13316 0.13708 0.13843 0.14577 0.14906 0.15250 0.15571 0.15698 0.15966 0.16057 0.16613 0.16935 0.17399 0.17524 0.17844 0.18058 0.18490 0.18701 0.19003 0.19133 0.19382 0.19872 0.20229 0.20310 0.20681 0.20874 0.21326 0.21566 0.21820 0.22104 0.22292 0.22554 0.22638 0.23212 0.23476 0.23815 0.23897 0.24401 0.24584 0.24956 0.25037 0.25437 0.25834 0.26061 0.26846 0.27242 0.27513 0.27606 0.27911 0.28112 0.28472 0.28936 0.29104 0.29738 0.30093 0.30684 0.31021 0.31210 0.31351 0.31799 0.32006 0.32307 0.33121 0.33555 0.34522 0.34890 0.35052 0.35462 0.35595 0.35741 0.36069 0.37039 0.37338 0.37799 0.39055 0.39528 0.40126 0.40636 0.41568 0.42252 0.43224 0.43368 0.44766 0.44981 0.45162 0.45742 0.46664 0.47205 0.48479 0.49277 0.50072 0.50297 0.51024 0.51611 0.52053 0.52427 0.53171 0.53974 0.54191 0.54558 0.55356 0.56633 0.56830 0.57540 0.57786 0.58974 0.59866 0.60243 0.61365 0.61689 0.62187 0.62791 0.63104 0.63680 0.64343 0.64572 0.65298 0.66299 0.66471 0.67564 0.67664 0.68220 0.69420 0.69722 0.70222 0.70748 0.71049 0.71866 0.72039 0.72366 0.73044 0.73429 0.73617 0.74570 0.75220 0.75868 0.75959 0.76649 0.77201 0.78464 0.79403 0.79795 0.81122 0.82215 0.82432 0.83841 0.84316 0.85527 0.86119 0.86777 0.88688 0.88785 0.90083 0.90414 0.90975 0.92114 0.92742 0.93661 0.95027 0.95849 0.96652 0.97799 0.98256 0.99495 1.00610 1.01028 1.01486 1.02353 1.02744 1.03458 1.04549 1.06462 1.06803 1.07386 1.07723 1.08461 1.09537 1.10137 1.10324 1.12269 1.12959 1.13494 1.14752 1.15276 1.15917 1.15939 1.17048 1.17487 1.18557 1.19250 1.20494 1.21399 1.24187 1.25902 1.27398 1.29784 1.30481 1.31255 1.32139 1.33776 1.35529 1.36336 1.36655 1.37289 1.39463 1.40412 1.42443 1.43182 1.44652 1.44788 1.46509 1.49515 1.49918 1.51626 1.52047 1.52884 1.54226 1.54964 1.55285 1.55510 1.56259 1.56429 1.56862 1.57208 1.58144 1.59613 1.60368 1.60899 1.61689 1.62525 1.62970 1.63807 1.64314 1.65976 1.66689 1.67421 1.68034 1.68792 1.69882 1.69951 1.70436 1.71407 1.72560 1.73156 1.73918 1.74745 1.75228 1.75689 1.75874 1.77460 1.78679 1.79386 1.81477 1.82405 1.83395 1.85331 1.85676 1.86767 1.87180 1.87935 1.88270 1.88990 1.90176 1.90379 1.91688 1.92588 1.93705 1.95304 1.95807 1.97653 1.99625 2.01042 2.01498 2.02210 2.02953 2.05189 2.05760 2.08792 2.09258 2.11753 2.12468 2.13186 2.13325 2.14954 2.17446 2.18375 2.19079 2.19831 2.20889 2.21824 2.23426 2.26383 2.28479 2.29053 2.31161 2.32214 2.33466 2.34752 2.37395 2.38747 2.39694 2.41372 2.42215 2.43493 2.44189 2.46236 2.47324 2.48556 2.49388 2.49913 2.51995 2.52497 2.53083 2.54419 2.54911 2.55134 2.55202 2.57008 2.58552 2.59415 2.60935 2.61892 2.62984 2.65301 2.66207 2.66966 2.67629 2.68456 2.70319 2.71007 2.71237 2.72385 2.73101 2.73579 2.74346 2.75983 2.77466 2.77606 2.79588 2.80077 2.81264 2.81639 2.82457 2.83190 2.83583 2.84658 2.85699 2.86663 2.87444 2.87751 2.88235 2.89178 2.90130 2.90767 2.91872 2.92246 2.94003 2.94864 2.95468 2.97035 2.99451 3.00355 3.01132 3.02606 3.04458 3.05180 3.07643 3.10915 3.11855 3.12249 3.20688 3.21205 3.23889 3.28060 3.29997 3.31857 3.34454 3.34942 3.35989 3.38288 3.40881 3.43743 3.46740 3.48245 3.52824 3.54836 3.57076 3.59712 3.63053 3.64383 3.66664 3.71090 3.75366 3.78650 3.80164 3.80950 3.82137 3.83059 3.86484 3.87693 3.88342 3.89588 3.91073 3.91892 3.94623 3.96998 4.00964 4.03759 4.04327 4.06202 4.08662 4.11785 4.12596 4.21882 4.24687 4.35586 4.46038 4.70478 4.78047 4.83873 4.87994 4.95457 4.97485 5.04059 5.09249 5.10044 5.18036 5.25924 5.33207 5.34550 5.42895 5.70079 5.82387 5.88112 23.62065 23.81537 23.85098 23.86507 23.88340 23.91742 23.92210 23.94743 23.95839 23.96642 23.99868 24.06262 24.09771 24.18623 35.52234 35.64045 35.69825 35.72821 49.91915 50.00078 50.03786 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 -0.457873 -0.163473 -0.425529 -0.117865 -0.266268 -0.280974 -0.597435 -0.359042 -0.044821 0.978593 -0.147583 0.389130 0.347881 0.000891 -0.520499 -0.685057 -0.542689 -0.476475 -0.226984 0.278370 -0.135797 0.164151 0.158989 0.173920 0.177533 0.148140 0.145947 0.401058 0.178606 0.167868 0.144530 0.147849 0.144032 0.170582 0.171971 0.183123 0.176296 0.176723 0.422181 -0.00000 -1.17372232e-01 1.03885462e+00 2.15071757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2983 2.6405 0.5467 2.7130 -98.3354 -128.5849 -126.6348 -0.3271 -3.7768 -0.0789 19.5163 -10.7332 -8.7831 -0.3271 -3.7768 -0.0789 -28.5476 84.0052 -3.3360 40.6646 18.0616 8.6632 20.5356 12.2846 -1.8341 0.5799 -4364.1093 -4068.1447 -501.6246 51.6015 -110.3150 301.3165 -9.8343 -3.8547 13.4432 -1248.4756 -940.5220 -778.2636 57.5157 -1.9058 -6.5140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4134417 9.016E-9 1.211E-5 14.2171609,-7.7306317,-6.4865293,-2.3874569,-2.936321,0.2650624 C01 [X(C14H18N4O3)] -0.0195994 1.0519554 0.1796017 -0.000006489 0.000012900 -0.000000335 0.000028514 0.000027136 0.000006339 0.000008241 -0.000004753 0.000002182 0.000007848 0.000024002 0.000026213 0.000031907 0.000004966 -0.000015719 0.000010692 0.000017452 0.000017127 0.000015240 0.000013902 0.000018604 -0.000006281 -0.000012987 -0.000010414 -0.000006712 0.000008973 0.000020726 0.000011019 -0.000011643 -0.000007710 0.000003295 -0.000009991 -0.000004349 -0.000003584 0.000012549 -0.000011621 -0.000010129 -0.000028538 -0.000020104 -0.000045231 -0.000036953 -0.000027373 -0.000000336 -0.000000409 0.000007021 -0.000006333 -0.000000169 0.000006863 -0.000000661 0.000010527 -0.000002826 0.000003040 -0.000008434 -0.000001474 -0.000009176 0.000015867 0.000005558 -0.000018107 0.000004768 0.000005659 -0.000013971 -0.000037668 -0.000003867 0.000004744 -0.000000977 0.000000789 0.000006159 -0.000000776 0.000001308 0.000003109 -0.000005545 -0.000013172 -0.000007389 0.000001660 -0.000006900 -0.000004315 -0.000004066 0.000004018 0.000006581 -0.000001256 0.000006471 0.000001785 0.000011961 -0.000010836 -0.000008823 0.000002717 -0.000002897 0.000000511 0.000005119 0.000002842 -0.000001087 -0.000008080 -0.000005722 -0.000002902 -0.000006021 -0.000002015 -0.000001474 -0.000004230 0.000002164 -0.000002002 0.000002220 -0.000001833 -0.000000679 0.000003298 0.000000982 0.000008898 0.000001617 0.000003934 0.000003537 0.000002443 0.000002682 0.000004741 -0.000000623 0.000007831 -0.000004182 -0.000000957 -0.000000149 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 CONF3 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 CONF3 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/CONF3/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 1.2287 1.3537 1.4446 1.2338 1.418 1.3963 1.4404 1.4653 1.3372 1.0218 1.3887 1.3512 1.0138 1.3169 1.3616 1.5334 1.5345 1.0957 1.0963 1.0887 1.0918 1.4008 1.392 1.5312 1.0952 1.0965 1.3873 1.3971 1.0776 1.3943 1.0827 1.0952 1.094 1.0929 1.4 1.0835 1.0834 1.0879 1.091 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3256 108.3405 123.6064 127.9524 122.337 118.0623 116.0081 110.7986 127.9663 121.2347 119.2419 114.9085 108.2166 107.5542 109.5361 109.5824 106.7153 112.027 108.3306 107.5489 111.6059 109.6262 107.5176 106.5028 133.0903 120.3979 113.9169 108.2188 109.5611 109.129 109.7172 105.9837 107.107 130.3202 122.571 107.2507 123.0977 129.6516 118.3829 125.9558 115.6347 117.3356 121.5902 121.0741 116.9966 120.9278 122.0755 110.8301 110.9701 111.7136 107.7901 107.8594 107.5066 121.8285 118.7096 119.4619 120.8693 119.4286 119.702 121.8076 109.8179 128.3744 105.2774 110.4796 110.4685 110.2489 110.2605 110.0178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0092 179.9291 -179.8424 -60.83 61.1373 0.0352 178.9059 176.6431 -4.4862 0.1021 -179.9459 -176.3148 3.6371 -7.3153 170.9241 168.6003 -13.1603 -99.0089 24.5289 140.4632 58.7536 -177.7086 -61.7743 -13.7717 168.1419 -171.9582 9.9553 0.2284 -179.2714 179.9912 0.4913 -0.2053 179.847 -179.9866 0.0657 -179.6148 0.3256 179.6957 -0.3911 63.9639 -57.7132 -176.7221 -58.7861 179.5368 60.5279 -173.7274 64.5955 -54.4134 67.538 -170.9034 -55.7778 -170.4231 -48.8645 66.261 -53.67 67.8886 -176.9858 -0.1554 179.3921 -179.1992 0.3483 -179.0802 1.0066 -0.3357 179.7511 58.2141 177.9435 -62.0974 -62.8386 56.8908 176.8499 -178.555 -58.8256 61.1335 179.3532 -0.5238 -0.0795 -179.9566 0.0782 -179.8818 179.9919 0.0319 -0.183 179.9304 179.6925 -0.1941 0.1866 -179.9272 -179.8537 0.0325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00200 0.00219 0.00329 0.00413 0.00420 0.00436 0.00457 0.00614 0.00890 0.01125 0.01165 0.01356 0.01585 0.01591 0.01685 0.01860 0.01976 0.02294 0.02395 0.02758 0.02951 0.03007 0.03179 0.03471 0.03657 0.03770 0.03861 0.04041 0.04348 0.04494 0.04584 0.05559 0.06027 0.07080 0.07317 0.08193 0.08205 0.08335 0.09355 0.10392 0.10595 0.10797 0.11316 0.11822 0.11943 0.12126 0.12133 0.12153 0.12504 0.13519 0.14157 0.15795 0.16387 0.17425 0.18497 0.18686 0.19161 0.19300 0.20367 0.20675 0.21679 0.21909 0.22273 0.23068 0.23593 0.24144 0.24380 0.24740 0.27093 0.27586 0.27927 0.29348 0.30553 0.31873 0.32330 0.32425 0.32476 0.32828 0.32968 0.33196 0.33306 0.33405 0.33678 0.33807 0.34116 0.34554 0.35169 0.35499 0.35749 0.35820 0.36126 0.36787 0.37323 0.37592 0.38034 0.39531 0.40182 0.41133 0.41603 0.45074 0.45608 0.46472 0.48271 0.49046 0.50064 0.51491 0.53650 0.71376 0.74389 0.76001 0.80516 Angle between quadratic step and forces= 76.20 degrees. 1 2 3 0.00165994 0.00000117 0.00000000 0.00000070 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.32194 2.55816 2.72998 2.33146 2.67972 2.63864 2.72198 2.76907 2.52686 1.93097 2.62422 2.55347 1.91577 2.48861 2.57309 2.89763 2.89986 2.07062 2.07170 2.05730 2.06312 2.64717 2.63051 2.89353 2.06966 2.07200 2.62167 2.64010 2.03639 2.63476 2.04599 2.06958 2.06743 2.06522 2.64570 2.04758 2.04741 2.05588 2.06170 2.06168 2.03027 1.89090 2.15734 2.23319 2.13518 2.06058 2.02472 1.93380 2.23343 2.11594 2.08116 2.00553 1.88874 1.87717 1.91177 1.91257 1.86253 1.95524 1.89073 1.87708 1.94789 1.91334 1.87654 1.85882 2.32286 2.10134 1.98822 1.88877 1.91220 1.90466 1.91493 1.84976 1.86937 2.27452 2.13927 1.87188 2.14846 2.26285 2.06617 2.19834 2.01821 2.04789 2.12215 2.11314 2.04198 2.11059 2.13062 1.93435 1.93679 1.94977 1.88129 1.88250 1.87634 2.12631 2.07187 2.08500 2.10957 2.08442 2.08919 2.12594 1.91668 2.24056 1.83744 1.92823 1.92804 1.92421 1.92441 1.92017 0.00016 3.14036 -3.13884 -1.06168 1.06705 0.00062 3.12250 3.08300 -0.07830 0.00178 -3.14065 -3.07727 0.06348 -0.12768 2.98319 2.94263 -0.22969 -1.72803 0.42811 2.45155 1.02544 -3.10160 -1.07817 -0.24036 2.93463 -3.00124 0.17375 0.00399 -3.12888 3.14144 0.00858 -0.00358 3.13892 -3.14136 0.00115 -3.13487 0.00568 3.13628 -0.00683 1.11638 -1.00729 -3.08438 -1.02601 3.13351 1.05641 -3.03212 1.12740 -0.94969 1.17876 -2.98283 -0.97351 -2.97444 -0.85285 1.15647 -0.93672 1.18488 -3.08899 -0.00271 3.13098 -3.12762 0.00608 -3.12554 0.01757 -0.00586 3.13725 1.01603 3.10570 -1.08380 -1.09674 0.99293 3.08661 -3.11637 -1.02670 1.06698 3.13030 -0.00914 -0.00139 -3.14083 0.00137 -3.13953 3.14145 0.00056 -0.00319 3.14038 3.13623 -0.00339 0.00326 -3.14032 -3.13904 0.00057 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00005 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00130 -0.00025 -0.00037 -0.00013 -0.00025 0.00009 -0.00014 -0.00020 -0.00043 -0.00005 0.00016 0.00022 0.00043 -0.00030 -0.00054 0.00009 0.00010 -0.00021 -0.00033 -0.00019 -0.00023 -0.00034 -0.00021 -0.00015 -0.00027 -0.00014 -0.00049 -0.00048 -0.00053 -0.00042 -0.00041 -0.00047 -0.00056 -0.00055 -0.00060 -0.00009 0.00012 -0.00026 -0.00006 -0.00014 -0.00020 0.00009 0.00003 -0.00061 -0.00062 -0.00062 -0.00064 -0.00064 -0.00065 -0.00056 -0.00056 -0.00057 0.00024 0.00024 -0.00002 -0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00006 0.00003 0.00006 0.00002 -0.00003 0.00001 -0.00003 0.00001 2.32191 2.55824 2.72985 2.33145 2.67973 2.63859 2.72205 2.76908 2.52694 1.93099 2.62423 2.55349 1.91577 2.48865 2.57307 2.89764 2.89986 2.07064 2.07171 2.05731 2.06314 2.64720 2.63053 2.89351 2.06967 2.07200 2.62170 2.64011 2.03638 2.63475 2.04600 2.06960 2.06744 2.06522 2.64573 2.04758 2.04741 2.05590 2.06171 2.06169 2.03025 1.89092 2.15731 2.23326 2.13524 2.06049 2.02471 1.93379 2.23338 2.11601 2.08118 2.00564 1.88877 1.87718 1.91171 1.91256 1.86246 1.95531 1.89077 1.87707 1.94792 1.91332 1.87643 1.85881 2.32292 2.10130 1.98829 1.88877 1.91221 1.90464 1.91491 1.84971 1.86936 2.27451 2.13928 1.87189 2.14850 2.26280 2.06615 2.19841 2.01817 2.04791 2.12221 2.11307 2.04199 2.11058 2.13062 1.93439 1.93680 1.94980 1.88126 1.88248 1.87633 2.12632 2.07186 2.08501 2.10954 2.08444 2.08920 2.12592 1.91667 2.24059 1.83749 1.92827 1.92808 1.92416 1.92436 1.92014 0.00003 3.14023 -3.13882 -1.06167 1.06708 0.00068 3.12276 3.08405 -0.07705 0.00178 -3.14085 -3.07831 0.06225 -0.12869 2.98229 2.94279 -0.22941 -1.72921 0.42704 2.45036 1.02415 -3.10278 -1.07946 -0.24061 2.93426 -3.00136 0.17351 0.00408 -3.12901 3.14124 0.00815 -0.00364 3.13908 -3.14114 0.00157 -3.13517 0.00514 3.13637 -0.00673 1.11617 -1.00761 -3.08457 -1.02624 3.13316 1.05620 -3.03227 1.12713 -0.94983 1.17827 -2.98330 -0.97404 -2.97487 -0.85326 1.15601 -0.93728 1.18433 -3.08959 -0.00280 3.13110 -3.12788 0.00602 -3.12568 0.01737 -0.00577 3.13728 1.01542 3.10508 -1.08443 -1.09738 0.99229 3.08597 -3.11693 -1.02726 1.06641 3.13054 -0.00890 -0.00141 -3.14085 0.00132 -3.13958 3.14146 0.00057 -0.00313 3.14040 3.13628 -0.00336 0.00323 -3.14031 -3.13907 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.006028 0.001660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.808698e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1702.1693130318 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 -0.0379178307 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.245264 0.000000 6.328653 2.261701 0.000000 2.295034 4.605374 4.173119 0.000000 2.286293 4.336407 5.060294 2.351450 0.000000 4.476303 4.180420 2.701598 2.212363 4.191033 0.000000 4.208582 2.221805 2.337079 2.385831 2.724853 2.414773 0.000000 3.773961 5.223063 6.519936 4.478790 2.486712 6.154605 4.369637 0.000000 2.865204 5.203890 6.306997 3.727804 1.465330 5.628020 3.994385 1.533360 0.000000 2.814837 5.732946 4.810082 1.418045 3.677122 2.243917 3.544124 5.724202 4.965465 0.000000 3.596927 5.781820 6.701049 4.401367 3.093742 6.025752 4.677763 1.534538 2.586121 5.425325 0.000000 4.157708 5.506709 4.077321 2.258692 4.589388 1.388677 3.543083 6.627411 5.984049 1.400822 6.330479 0.000000 3.609343 3.455415 2.776818 1.396308 2.891624 1.351236 1.316917 4.867199 4.320705 2.281800 4.903415 2.255402 0.000000 1.228719 5.029515 5.185844 1.440411 1.337156 3.616418 3.002313 3.375414 2.455872 2.519265 3.437984 3.645415 2.549182 0.000000 2.896924 7.090990 6.189959 2.577887 4.479279 3.564888 4.881506 6.387699 5.560613 1.392005 5.964373 2.423497 3.656642 3.172707 0.000000 5.238247 6.693704 4.986786 3.591589 5.939047 2.519185 4.862346 7.953664 7.310120 2.445286 7.551282 1.387330 3.610844 4.912632 2.852222 0.000000 3.558399 7.207313 7.963523 5.030847 3.886777 6.884303 5.867569 2.569926 3.201878 5.808988 1.531192 6.905374 5.847279 3.910064 5.996722 8.011322 0.000000 4.275862 8.038810 6.810100 3.767821 5.836592 4.108921 5.892804 7.743606 6.953732 2.382348 7.233343 2.742572 4.593190 4.546608 1.397083 2.430465 7.227227 0.000000 5.261369 7.875806 6.312970 4.161825 6.450012 3.716756 5.891364 8.430060 7.712597 2.775047 7.931874 2.371650 4.582144 5.256938 2.444391 1.394254 8.132689 1.400045 0.000000 5.561555 1.353719 1.233758 3.618275 4.013874 2.848156 1.361622 5.372885 5.172479 4.574546 5.700172 4.201055 2.310883 4.361985 5.960084 5.351040 7.007964 6.806906 6.560010 0.000000 7.672262 1.444645 2.656103 5.932351 5.778451 5.142498 3.559035 6.513134 6.595378 6.951102 7.052933 6.524100 4.679021 6.456274 8.334237 7.575615 8.521801 9.174307 8.851316 2.377836 0.000000 4.438979 4.368862 5.893723 4.617463 2.710338 5.973447 3.924801 1.095726 2.145289 5.953628 2.163323 6.661877 4.682663 3.767569 6.812786 8.018888 3.497874 8.135027 8.662872 4.718819 5.574966 0.000000 4.546113 6.073430 7.530770 5.506771 3.403779 7.237473 5.401422 1.096298 2.137072 6.727984 2.164341 7.686553 5.938818 4.309989 7.298252 9.005859 2.770783 8.667218 9.427107 6.356729 7.297464 1.758829 0.000000 2.479476 6.208790 7.124682 3.991410 2.082266 6.090541 4.788192 2.183066 1.088677 5.024451 2.848821 6.210701 4.868017 2.566193 5.346550 7.455155 2.904211 6.736236 7.661384 6.050374 7.621494 3.065680 2.517737 0.000000 3.723198 5.232270 6.570111 4.401366 2.074574 6.169361 4.336841 2.160485 1.091756 5.678926 3.512307 6.629237 4.841330 3.236177 6.319998 7.970782 4.147616 7.703965 8.427199 5.390993 6.556161 2.473220 2.423859 1.758598 0.000000 4.648034 5.963715 6.988974 5.227630 4.005959 6.607107 5.182332 2.145973 3.498267 6.243554 1.095214 7.015235 5.537177 4.418120 6.846322 8.211822 2.154792 8.056609 8.664298 6.019046 7.101117 2.401642 2.525366 3.865450 4.294636 0.000000 3.120108 5.255158 5.867665 3.530715 2.752188 5.028001 3.922282 2.164184 2.806220 4.495256 1.096455 5.316074 3.993238 2.821514 5.123596 6.516859 2.163238 6.344162 6.947618 4.965250 6.544889 2.533549 3.068287 3.137102 3.812695 1.750157 0.000000 3.150380 3.317299 4.187302 2.445586 1.021825 3.790912 1.879565 2.803536 2.144780 3.861496 3.476954 4.485491 2.441424 2.007583 4.903736 5.871004 4.551870 6.180932 6.587646 3.073444 4.758310 2.608853 3.769441 2.996680 2.487045 4.198001 3.038908 0.000000 2.340310 7.531667 6.908948 2.927653 4.317750 4.404452 5.313391 6.056098 5.172289 2.161130 5.640320 3.409478 4.219198 3.008174 1.077609 3.929793 5.442670 2.160372 3.421631 6.517068 8.855079 6.635487 6.864130 4.765572 5.948260 6.592585 4.945079 4.944292 0.000000 6.232779 6.836055 4.882286 4.408541 6.718544 2.845330 5.258632 8.708465 8.127454 3.424572 8.322156 2.154272 4.128428 5.798188 3.934788 1.082692 8.889628 3.422509 2.172422 5.484012 7.535282 8.666957 9.782873 8.362080 8.747889 8.905947 7.262421 6.518912 5.012385 0.000000 4.417176 7.850170 8.815491 5.993020 4.566760 7.883264 6.686733 2.822839 3.578979 6.828515 2.176366 7.948024 6.784490 4.779566 6.992285 9.076014 1.095173 8.239045 9.185708 7.795727 9.134507 3.771568 2.577548 3.228089 4.337539 2.519462 3.077679 5.230344 6.370145 9.959626 0.000000 4.022084 7.749107 8.301945 5.393152 4.661945 7.098872 6.355967 3.514521 4.190883 5.978503 2.177267 7.015672 6.209094 4.461703 6.064201 8.004839 1.094036 7.168891 8.052405 7.451743 9.021966 4.319271 3.772870 3.895330 5.184449 2.483002 2.504709 5.275675 5.547352 8.865802 1.768748 0.000000 2.750385 7.345253 7.963884 4.583533 3.534131 6.611527 5.775722 2.864808 2.932819 5.262775 2.185660 6.484842 5.597090 3.358456 5.293578 7.559531 1.092868 6.547765 7.564474 7.026136 8.728679 3.884953 3.144252 2.328220 3.892632 3.076350 2.529708 4.372667 4.617965 8.506146 1.768584 1.763691 0.000000 4.788111 9.076554 7.892295 4.689685 6.592760 5.190809 6.905800 8.403065 7.590129 3.364472 7.839413 3.826049 5.622322 5.275278 2.140149 3.404993 7.638183 1.083533 2.150912 7.864775 10.237222 8.893419 9.262614 7.236850 8.351550 8.684066 7.018038 7.042627 2.473934 4.312436 8.607174 7.520220 6.892195 0.000000 6.284602 8.819091 7.124370 5.243342 7.532609 4.638827 6.902053 9.495744 8.787530 3.858331 8.950914 3.359536 5.604997 6.332385 3.417209 2.145279 9.102490 2.153407 1.083444 7.483832 9.720842 9.731546 10.489087 8.709182 9.502822 9.659659 7.961173 7.664017 4.305812 2.501680 10.156713 8.958695 8.532089 2.469811 0.000000 8.159827 2.024554 3.712605 6.625378 6.107679 6.085514 4.245130 6.523165 6.713511 7.751824 7.202546 7.449121 5.471020 6.957070 9.114332 8.560654 8.700194 10.038552 9.802087 3.249124 1.087924 5.508172 7.177333 7.781691 6.552955 7.170326 6.848071 5.103707 9.548956 8.573403 9.198625 9.264118 8.973383 11.085171 10.703491 0.000000 8.083345 2.092886 2.656323 6.212366 6.248789 5.210111 3.923406 7.280407 7.171985 7.126995 7.872489 6.582732 4.914532 6.857149 8.507414 7.540104 9.296541 9.261562 8.846526 2.682677 1.091003 6.396725 8.082278 8.163130 7.068978 8.016025 7.318029 5.237063 9.089969 7.411717 9.940277 9.818503 9.405602 10.330724 9.666043 1.787585 0.000000 8.018861 2.092740 2.660376 6.210588 6.282484 5.210996 3.925233 6.895217 7.128817 7.125374 7.222668 6.583112 4.914872 6.835387 8.508962 7.543850 8.700919 9.265766 8.851388 2.684671 1.090992 5.959792 7.715775 8.135362 7.224914 7.161787 6.645860 5.287744 9.091078 7.417097 9.357652 9.081739 8.985066 10.336045 9.672369 1.787701 1.787581 0.000000 5.457276 3.983769 2.069154 3.176505 4.951980 1.013784 2.721257 6.804591 6.372988 3.232522 6.711579 2.165261 2.067430 4.535681 4.508185 2.921509 7.683993 4.892679 4.267217 2.639772 4.693966 6.485158 7.887575 6.932221 6.844656 7.187304 5.717111 4.395860 5.391838 2.865642 8.668902 7.884576 7.492739 5.973240 5.055624 5.716104 4.657785 4.660747 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3035471 0.2672355 0.1530453 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= 1.46D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.78D-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= 587 587 587 587 587 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413441746183 -989.413441746 1 9.853081324845e+02 -5.712229765373e+03 2.035365213178e+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. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.86D+02 8.56D+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= 3.71D+01 1.21D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 3.08D-01 7.14D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.36D-03 3.07D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.74D-06 1.26D-04. 100 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 3.89D-09 4.07D-06. 38 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 5.16D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 7.51D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 726 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. 380.140 47.225 343.611 -25.021 20.940 197.743 378.452 39.741 349.465 -28.283 23.264 204.244 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29907S Thu Mar 17 09:57:00 2022 -19.17160 -19.11723 -19.11001 -14.39934 -14.38084 -14.34127 -14.31615 -10.33214 -10.32713 -10.31974 -10.23424 -10.23226 -10.21682 -10.20053 -10.18765 -10.18681 -10.18177 -10.17997 -10.16142 -10.15793 -10.14777 -1.11780 -1.08733 -1.05299 -1.02438 -0.95174 -0.93467 -0.92417 -0.86264 -0.79263 -0.76717 -0.76288 -0.73589 -0.72438 -0.69522 -0.65669 -0.64580 -0.63247 -0.59800 -0.59357 -0.57410 -0.55284 -0.54788 -0.54282 -0.52492 -0.50941 -0.49263 -0.48786 -0.47834 -0.46936 -0.46461 -0.45686 -0.45219 -0.44274 -0.43918 -0.43404 -0.42854 -0.41432 -0.39231 -0.38830 -0.38221 -0.38042 -0.37298 -0.37071 -0.36689 -0.34347 -0.33813 -0.32969 -0.32831 -0.32243 -0.31651 -0.30700 -0.30034 -0.28546 -0.27307 -0.25414 -0.23303 -0.04834 -0.02364 -0.00486 0.00076 0.01418 0.01555 0.02504 0.02627 0.02907 0.03083 0.03625 0.04433 0.04476 0.04800 0.05450 0.05522 0.05628 0.06674 0.06890 0.07050 0.07603 0.07855 0.07988 0.08138 0.08427 0.09381 0.09866 0.09980 0.10686 0.11007 0.11303 0.11702 0.12045 0.12385 0.12606 0.12988 0.13316 0.13708 0.13843 0.14577 0.14906 0.15250 0.15571 0.15698 0.15966 0.16057 0.16613 0.16935 0.17399 0.17524 0.17844 0.18058 0.18490 0.18701 0.19003 0.19133 0.19382 0.19872 0.20229 0.20310 0.20681 0.20874 0.21326 0.21566 0.21820 0.22104 0.22292 0.22554 0.22638 0.23212 0.23476 0.23815 0.23897 0.24401 0.24584 0.24956 0.25037 0.25437 0.25834 0.26061 0.26846 0.27242 0.27513 0.27606 0.27911 0.28112 0.28472 0.28936 0.29104 0.29738 0.30093 0.30684 0.31021 0.31210 0.31351 0.31799 0.32006 0.32307 0.33121 0.33555 0.34522 0.34890 0.35052 0.35462 0.35595 0.35741 0.36069 0.37039 0.37338 0.37799 0.39055 0.39528 0.40126 0.40636 0.41568 0.42252 0.43224 0.43368 0.44766 0.44981 0.45162 0.45742 0.46664 0.47205 0.48479 0.49277 0.50072 0.50297 0.51024 0.51611 0.52053 0.52427 0.53171 0.53974 0.54191 0.54558 0.55356 0.56633 0.56830 0.57540 0.57786 0.58974 0.59866 0.60243 0.61365 0.61689 0.62187 0.62791 0.63104 0.63680 0.64343 0.64572 0.65298 0.66299 0.66471 0.67564 0.67664 0.68220 0.69420 0.69722 0.70222 0.70748 0.71049 0.71866 0.72039 0.72366 0.73044 0.73429 0.73617 0.74570 0.75220 0.75868 0.75959 0.76649 0.77201 0.78464 0.79403 0.79795 0.81122 0.82215 0.82432 0.83841 0.84316 0.85527 0.86119 0.86777 0.88688 0.88785 0.90083 0.90414 0.90975 0.92114 0.92742 0.93661 0.95027 0.95849 0.96652 0.97799 0.98256 0.99495 1.00610 1.01028 1.01486 1.02353 1.02744 1.03458 1.04549 1.06462 1.06803 1.07386 1.07723 1.08461 1.09537 1.10137 1.10324 1.12269 1.12959 1.13494 1.14752 1.15276 1.15917 1.15939 1.17048 1.17487 1.18557 1.19250 1.20494 1.21399 1.24187 1.25902 1.27398 1.29784 1.30481 1.31255 1.32139 1.33776 1.35529 1.36336 1.36655 1.37289 1.39463 1.40412 1.42443 1.43182 1.44652 1.44788 1.46509 1.49515 1.49918 1.51626 1.52047 1.52884 1.54226 1.54964 1.55285 1.55510 1.56259 1.56429 1.56862 1.57208 1.58144 1.59613 1.60368 1.60899 1.61689 1.62525 1.62970 1.63807 1.64314 1.65976 1.66689 1.67421 1.68034 1.68792 1.69882 1.69951 1.70436 1.71407 1.72560 1.73156 1.73918 1.74745 1.75228 1.75689 1.75874 1.77460 1.78679 1.79386 1.81477 1.82405 1.83395 1.85331 1.85676 1.86767 1.87180 1.87935 1.88270 1.88990 1.90176 1.90379 1.91688 1.92588 1.93705 1.95304 1.95807 1.97653 1.99625 2.01042 2.01498 2.02210 2.02953 2.05189 2.05760 2.08792 2.09258 2.11753 2.12468 2.13186 2.13325 2.14954 2.17446 2.18375 2.19079 2.19831 2.20889 2.21824 2.23426 2.26383 2.28479 2.29053 2.31161 2.32214 2.33466 2.34752 2.37395 2.38747 2.39694 2.41372 2.42215 2.43493 2.44189 2.46236 2.47324 2.48556 2.49388 2.49913 2.51995 2.52497 2.53083 2.54419 2.54911 2.55134 2.55202 2.57008 2.58552 2.59415 2.60935 2.61892 2.62984 2.65301 2.66207 2.66966 2.67629 2.68456 2.70319 2.71007 2.71237 2.72385 2.73101 2.73579 2.74346 2.75983 2.77466 2.77606 2.79588 2.80077 2.81264 2.81639 2.82457 2.83190 2.83583 2.84658 2.85699 2.86663 2.87444 2.87751 2.88235 2.89178 2.90130 2.90767 2.91872 2.92246 2.94003 2.94864 2.95468 2.97035 2.99451 3.00355 3.01132 3.02606 3.04458 3.05180 3.07643 3.10915 3.11855 3.12249 3.20688 3.21205 3.23889 3.28060 3.29997 3.31857 3.34454 3.34942 3.35989 3.38288 3.40881 3.43743 3.46740 3.48245 3.52824 3.54836 3.57076 3.59712 3.63053 3.64383 3.66664 3.71090 3.75366 3.78650 3.80164 3.80950 3.82137 3.83059 3.86484 3.87693 3.88342 3.89588 3.91073 3.91892 3.94623 3.96998 4.00964 4.03759 4.04327 4.06202 4.08662 4.11785 4.12596 4.21882 4.24687 4.35586 4.46038 4.70478 4.78047 4.83873 4.87994 4.95457 4.97485 5.04059 5.09249 5.10044 5.18036 5.25924 5.33207 5.34550 5.42895 5.70079 5.82387 5.88112 23.62065 23.81537 23.85098 23.86507 23.88340 23.91742 23.92210 23.94743 23.95839 23.96642 23.99868 24.06262 24.09771 24.18623 35.52234 35.64045 35.69825 35.72821 49.91915 50.00078 50.03786 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 -0.457873 -0.163473 -0.425529 -0.117866 -0.266268 -0.280974 -0.597435 -0.359042 -0.044821 0.978593 -0.147583 0.389130 0.347881 0.000891 -0.520499 -0.685057 -0.542689 -0.476475 -0.226984 0.278371 -0.135797 0.164151 0.158989 0.173920 0.177533 0.148140 0.145947 0.401058 0.178606 0.167868 0.144530 0.147849 0.144032 0.170582 0.171971 0.183123 0.176296 0.176723 0.422181 -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 -0.457873 -0.163473 -0.425529 -0.117866 0.134790 0.141207 -0.597435 -0.035902 0.306633 0.978593 0.146503 0.389130 0.347881 0.000891 -0.341893 -0.517189 -0.106277 -0.305893 -0.055014 0.278371 0.400344 -0.00000 -1.17372075e-01 1.03885567e+00 2.15071683e-01 3.80139556e+02 4.72249967e+01 3.43611009e+02 -2.50212039e+01 2.09402185e+01 1.97742673e+02 -9.0074 -7.7212 -5.4499 -0.0009 -0.0005 -0.0004 19.2428 30.2614 43.5508 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 18.7104 30.1676 43.5233 58.2695 69.8849 76.2112 81.6053 101.7072 127.1676 137.4291 179.7948 183.3362 212.3090 237.5452 261.0738 269.9952 291.1483 303.9695 322.4092 348.0118 361.1225 396.5571 414.0801 417.2063 433.8759 518.5059 551.1630 570.2981 587.7056 632.2415 648.6058 702.3974 727.7401 732.5074 746.7388 755.5073 757.0368 758.3772 774.3823 792.7926 802.4048 831.8089 865.1286 872.3238 893.1103 934.8591 951.7273 953.5789 972.2104 994.4440 999.8933 1024.2427 1040.0757 1073.9775 1097.5579 1118.4962 1126.5023 1147.0229 1152.5235 1170.2909 1175.4064 1202.6379 1206.2331 1223.7626 1254.9891 1267.3880 1275.5114 1283.5113 1309.7719 1329.4602 1350.9173 1365.9999 1385.2187 1388.7604 1397.4594 1407.1121 1409.3099 1467.4915 1470.1664 1473.6517 1475.3348 1478.4280 1482.1464 1491.5999 1493.0028 1498.2088 1506.2503 1573.4121 1595.4940 1630.4489 1637.5961 1658.6635 1695.9509 3012.7570 3016.3326 3019.0078 3044.2848 3050.3565 3053.0138 3072.3543 3076.5916 3092.3670 3128.4102 3132.8971 3159.8742 3180.6201 3193.5651 3205.7712 3256.7485 3369.1825 3560.4670 3.9811 4.9032 5.5367 4.8386 3.3703 5.0362 4.5676 3.5022 3.6954 2.7557 1.3910 1.6698 3.4987 3.2285 3.4285 5.1048 2.5191 4.3566 4.0371 6.1114 3.5922 5.6744 2.2365 5.6191 3.2100 2.3151 6.3567 2.1029 1.4442 6.2714 6.0813 1.8109 4.9920 3.9151 3.7259 1.6788 2.1120 2.2317 3.5478 11.7774 2.3885 3.1124 1.3861 1.5842 4.1353 2.4665 4.8123 1.3727 2.8930 1.2818 1.6342 3.2017 2.1563 2.8521 3.2676 2.8538 1.7831 2.1429 2.4583 1.2735 1.1179 1.8092 1.4741 2.8180 1.2915 2.3357 1.7663 2.6044 2.8311 1.1229 3.0586 1.3525 2.3091 1.9933 1.3163 1.2761 5.4728 1.0886 1.1969 1.0460 1.0433 1.0533 1.0685 1.4720 1.6295 1.0792 2.8846 2.3157 3.5346 6.8786 7.8357 6.9435 9.5937 1.0601 1.0576 1.0452 1.0962 1.0299 1.1019 1.0679 1.1012 1.1008 1.1086 1.0996 1.1063 1.0880 1.0926 1.0966 1.0934 1.0818 1.0821 0.0008 0.0026 0.0062 0.0097 0.0097 0.0172 0.0179 0.0213 0.0352 0.0307 0.0265 0.0331 0.0929 0.1073 0.1377 0.2193 0.1258 0.2372 0.2472 0.4361 0.2760 0.5258 0.2259 0.5763 0.3560 0.3667 1.1377 0.4030 0.2939 1.4770 1.5073 0.5264 1.5577 1.2377 1.2241 0.5646 0.7131 0.7562 1.2535 4.3613 0.9061 1.2688 0.6112 0.7103 1.9434 1.2701 2.5682 0.7354 1.6111 0.7468 0.9626 1.9790 1.3743 1.9382 2.3191 2.1035 1.3332 1.6611 1.9239 1.0276 0.9100 1.5417 1.2637 2.4865 1.1985 2.2105 1.6931 2.5279 2.8615 1.1693 3.2888 1.4869 2.6106 2.2650 1.5146 1.4886 6.4044 1.3813 1.5242 1.3384 1.3379 1.3564 1.3829 1.9296 2.1400 1.4272 3.8559 3.3777 5.3013 10.7737 12.3806 11.2550 16.2579 5.6692 5.6694 5.6126 5.9857 5.6463 6.0511 5.9392 6.1413 6.2022 6.3926 6.3587 6.5081 6.4851 6.5653 6.6397 6.8325 7.2353 8.0822 0.1124 3.8906 5.7770 0.7819 0.4430 8.1933 1.6417 1.0425 9.3054 3.3748 0.7525 2.7712 4.3407 2.1371 7.5152 10.5123 1.9860 13.0183 32.0173 3.2907 42.5604 13.8269 3.0029 0.5969 4.7247 14.1089 2.2817 77.0648 101.2724 16.5210 29.7839 133.3187 26.2157 32.5502 3.2740 43.3096 7.7101 195.6350 3.0561 72.9174 23.7417 28.9052 0.0338 9.9517 0.0309 11.7107 37.7954 4.9737 10.3676 0.0760 5.5292 61.2619 17.9360 114.8805 45.1767 656.6214 18.7256 168.5088 625.9094 1.0375 5.2504 142.9197 124.9303 424.9060 21.1476 512.5537 101.5443 408.3154 382.1350 2.5079 101.5129 9.8452 261.6872 166.2361 22.9328 7.5883 63.6144 14.2731 144.6534 21.4013 1.9919 20.2317 9.0729 167.6963 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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 -989.4134417 2.838E-9 1.21E-5 0.3169869 0.336914 -989.0765278 -989.0755836 -989.1471012 14.2171593,-7.7306306,-6.4865286,-2.3874641,-2.9363172,0.2650625 C01 [X(C14H18N4O3)] -0.0195992 1.0519564 0.1796016 -1.1883109 -0.3290646 0.0992947 -0.5206065 -2.0445386 -0.0014683 0.1229944 -0.0279823 -0.6177075 -2.3055061 -1.0401056 0.1270418 -0.752027 -1.3263571 -0.0456656 0.1790208 -0.0013011 -0.461859 -1.0786036 0.5900101 0.2121304 -0.1018292 -1.9697048 -0.2604003 0.0686539 -0.3989518 -0.6397479 -1.5123714 0.4189413 0.2856328 0.1316798 -2.1657179 -0.3345831 0.2400351 -0.4039954 -0.2688707 -1.7916075 0.0295558 0.2098075 0.0712952 -0.9987053 0.0105681 0.5575011 0.0379632 -0.7380104 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AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF3 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 1702.1693130318 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 -0.0379178307 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245264 0.000000 6.328653 2.261701 0.000000 2.295034 4.605374 4.173119 0.000000 2.286293 4.336407 5.060294 2.351450 0.000000 4.476303 4.180420 2.701598 2.212363 4.191033 0.000000 4.208582 2.221805 2.337079 2.385831 2.724853 2.414773 0.000000 3.773961 5.223063 6.519936 4.478790 2.486712 6.154605 4.369637 0.000000 2.865204 5.203890 6.306997 3.727804 1.465330 5.628020 3.994385 1.533360 0.000000 2.814837 5.732946 4.810082 1.418045 3.677122 2.243917 3.544124 5.724202 4.965465 0.000000 3.596927 5.781820 6.701049 4.401367 3.093742 6.025752 4.677763 1.534538 2.586121 5.425325 0.000000 4.157708 5.506709 4.077321 2.258692 4.589388 1.388677 3.543083 6.627411 5.984049 1.400822 6.330479 0.000000 3.609343 3.455415 2.776818 1.396308 2.891624 1.351236 1.316917 4.867199 4.320705 2.281800 4.903415 2.255402 0.000000 1.228719 5.029515 5.185844 1.440411 1.337156 3.616418 3.002313 3.375414 2.455872 2.519265 3.437984 3.645415 2.549182 0.000000 2.896924 7.090990 6.189959 2.577887 4.479279 3.564888 4.881506 6.387699 5.560613 1.392005 5.964373 2.423497 3.656642 3.172707 0.000000 5.238247 6.693704 4.986786 3.591589 5.939047 2.519185 4.862346 7.953664 7.310120 2.445286 7.551282 1.387330 3.610844 4.912632 2.852222 0.000000 3.558399 7.207313 7.963523 5.030847 3.886777 6.884303 5.867569 2.569926 3.201878 5.808988 1.531192 6.905374 5.847279 3.910064 5.996722 8.011322 0.000000 4.275862 8.038810 6.810100 3.767821 5.836592 4.108921 5.892804 7.743606 6.953732 2.382348 7.233343 2.742572 4.593190 4.546608 1.397083 2.430465 7.227227 0.000000 5.261369 7.875806 6.312970 4.161825 6.450012 3.716756 5.891364 8.430060 7.712597 2.775047 7.931874 2.371650 4.582144 5.256938 2.444391 1.394254 8.132689 1.400045 0.000000 5.561555 1.353719 1.233758 3.618275 4.013874 2.848156 1.361622 5.372885 5.172479 4.574546 5.700172 4.201055 2.310883 4.361985 5.960084 5.351040 7.007964 6.806906 6.560010 0.000000 7.672262 1.444645 2.656103 5.932351 5.778451 5.142498 3.559035 6.513134 6.595378 6.951102 7.052933 6.524100 4.679021 6.456274 8.334237 7.575615 8.521801 9.174307 8.851316 2.377836 0.000000 4.438979 4.368862 5.893723 4.617463 2.710338 5.973447 3.924801 1.095726 2.145289 5.953628 2.163323 6.661877 4.682663 3.767569 6.812786 8.018888 3.497874 8.135027 8.662872 4.718819 5.574966 0.000000 4.546113 6.073430 7.530770 5.506771 3.403779 7.237473 5.401422 1.096298 2.137072 6.727984 2.164341 7.686553 5.938818 4.309989 7.298252 9.005859 2.770783 8.667218 9.427107 6.356729 7.297464 1.758829 0.000000 2.479476 6.208790 7.124682 3.991410 2.082266 6.090541 4.788192 2.183066 1.088677 5.024451 2.848821 6.210701 4.868017 2.566193 5.346550 7.455155 2.904211 6.736236 7.661384 6.050374 7.621494 3.065680 2.517737 0.000000 3.723198 5.232270 6.570111 4.401366 2.074574 6.169361 4.336841 2.160485 1.091756 5.678926 3.512307 6.629237 4.841330 3.236177 6.319998 7.970782 4.147616 7.703965 8.427199 5.390993 6.556161 2.473220 2.423859 1.758598 0.000000 4.648034 5.963715 6.988974 5.227630 4.005959 6.607107 5.182332 2.145973 3.498267 6.243554 1.095214 7.015235 5.537177 4.418120 6.846322 8.211822 2.154792 8.056609 8.664298 6.019046 7.101117 2.401642 2.525366 3.865450 4.294636 0.000000 3.120108 5.255158 5.867665 3.530715 2.752188 5.028001 3.922282 2.164184 2.806220 4.495256 1.096455 5.316074 3.993238 2.821514 5.123596 6.516859 2.163238 6.344162 6.947618 4.965250 6.544889 2.533549 3.068287 3.137102 3.812695 1.750157 0.000000 3.150380 3.317299 4.187302 2.445586 1.021825 3.790912 1.879565 2.803536 2.144780 3.861496 3.476954 4.485491 2.441424 2.007583 4.903736 5.871004 4.551870 6.180932 6.587646 3.073444 4.758310 2.608853 3.769441 2.996680 2.487045 4.198001 3.038908 0.000000 2.340310 7.531667 6.908948 2.927653 4.317750 4.404452 5.313391 6.056098 5.172289 2.161130 5.640320 3.409478 4.219198 3.008174 1.077609 3.929793 5.442670 2.160372 3.421631 6.517068 8.855079 6.635487 6.864130 4.765572 5.948260 6.592585 4.945079 4.944292 0.000000 6.232779 6.836055 4.882286 4.408541 6.718544 2.845330 5.258632 8.708465 8.127454 3.424572 8.322156 2.154272 4.128428 5.798188 3.934788 1.082692 8.889628 3.422509 2.172422 5.484012 7.535282 8.666957 9.782873 8.362080 8.747889 8.905947 7.262421 6.518912 5.012385 0.000000 4.417176 7.850170 8.815491 5.993020 4.566760 7.883264 6.686733 2.822839 3.578979 6.828515 2.176366 7.948024 6.784490 4.779566 6.992285 9.076014 1.095173 8.239045 9.185708 7.795727 9.134507 3.771568 2.577548 3.228089 4.337539 2.519462 3.077679 5.230344 6.370145 9.959626 0.000000 4.022084 7.749107 8.301945 5.393152 4.661945 7.098872 6.355967 3.514521 4.190883 5.978503 2.177267 7.015672 6.209094 4.461703 6.064201 8.004839 1.094036 7.168891 8.052405 7.451743 9.021966 4.319271 3.772870 3.895330 5.184449 2.483002 2.504709 5.275675 5.547352 8.865802 1.768748 0.000000 2.750385 7.345253 7.963884 4.583533 3.534131 6.611527 5.775722 2.864808 2.932819 5.262775 2.185660 6.484842 5.597090 3.358456 5.293578 7.559531 1.092868 6.547765 7.564474 7.026136 8.728679 3.884953 3.144252 2.328220 3.892632 3.076350 2.529708 4.372667 4.617965 8.506146 1.768584 1.763691 0.000000 4.788111 9.076554 7.892295 4.689685 6.592760 5.190809 6.905800 8.403065 7.590129 3.364472 7.839413 3.826049 5.622322 5.275278 2.140149 3.404993 7.638183 1.083533 2.150912 7.864775 10.237222 8.893419 9.262614 7.236850 8.351550 8.684066 7.018038 7.042627 2.473934 4.312436 8.607174 7.520220 6.892195 0.000000 6.284602 8.819091 7.124370 5.243342 7.532609 4.638827 6.902053 9.495744 8.787530 3.858331 8.950914 3.359536 5.604997 6.332385 3.417209 2.145279 9.102490 2.153407 1.083444 7.483832 9.720842 9.731546 10.489087 8.709182 9.502822 9.659659 7.961173 7.664017 4.305812 2.501680 10.156713 8.958695 8.532089 2.469811 0.000000 8.159827 2.024554 3.712605 6.625378 6.107679 6.085514 4.245130 6.523165 6.713511 7.751824 7.202546 7.449121 5.471020 6.957070 9.114332 8.560654 8.700194 10.038552 9.802087 3.249124 1.087924 5.508172 7.177333 7.781691 6.552955 7.170326 6.848071 5.103707 9.548956 8.573403 9.198625 9.264118 8.973383 11.085171 10.703491 0.000000 8.083345 2.092886 2.656323 6.212366 6.248789 5.210111 3.923406 7.280407 7.171985 7.126995 7.872489 6.582732 4.914532 6.857149 8.507414 7.540104 9.296541 9.261562 8.846526 2.682677 1.091003 6.396725 8.082278 8.163130 7.068978 8.016025 7.318029 5.237063 9.089969 7.411717 9.940277 9.818503 9.405602 10.330724 9.666043 1.787585 0.000000 8.018861 2.092740 2.660376 6.210588 6.282484 5.210996 3.925233 6.895217 7.128817 7.125374 7.222668 6.583112 4.914872 6.835387 8.508962 7.543850 8.700919 9.265766 8.851388 2.684671 1.090992 5.959792 7.715775 8.135362 7.224914 7.161787 6.645860 5.287744 9.091078 7.417097 9.357652 9.081739 8.985066 10.336045 9.672369 1.787701 1.787581 0.000000 5.457276 3.983769 2.069154 3.176505 4.951980 1.013784 2.721257 6.804591 6.372988 3.232522 6.711579 2.165261 2.067430 4.535681 4.508185 2.921509 7.683993 4.892679 4.267217 2.639772 4.693966 6.485158 7.887575 6.932221 6.844656 7.187304 5.717111 4.395860 5.391838 2.865642 8.668902 7.884576 7.492739 5.973240 5.055624 5.716104 4.657785 4.660747 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3035471 0.2672355 0.1530453 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= 1.46D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.78D-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= 587 587 587 587 587 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413441746244 -989.413441746 1 9.853081266568e+02 -5.712229762934e+03 2.035365216567e+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. PT274.800S Thu Mar 17 09:57:36 2022 -19.17160 -19.11723 -19.11001 -14.39934 -14.38084 -14.34127 -14.31615 -10.33214 -10.32713 -10.31974 -10.23424 -10.23226 -10.21682 -10.20053 -10.18765 -10.18681 -10.18177 -10.17997 -10.16142 -10.15793 -10.14777 -1.11780 -1.08733 -1.05299 -1.02438 -0.95174 -0.93467 -0.92417 -0.86264 -0.79263 -0.76717 -0.76288 -0.73589 -0.72438 -0.69522 -0.65669 -0.64580 -0.63247 -0.59800 -0.59357 -0.57410 -0.55284 -0.54788 -0.54282 -0.52492 -0.50941 -0.49263 -0.48786 -0.47834 -0.46936 -0.46461 -0.45686 -0.45219 -0.44274 -0.43918 -0.43404 -0.42854 -0.41432 -0.39231 -0.38830 -0.38221 -0.38042 -0.37298 -0.37071 -0.36689 -0.34347 -0.33813 -0.32969 -0.32831 -0.32243 -0.31651 -0.30700 -0.30034 -0.28546 -0.27307 -0.25414 -0.23303 -0.04834 -0.02364 -0.00486 0.00076 0.01418 0.01555 0.02504 0.02627 0.02907 0.03083 0.03625 0.04433 0.04476 0.04800 0.05450 0.05522 0.05628 0.06674 0.06890 0.07050 0.07603 0.07855 0.07988 0.08138 0.08427 0.09381 0.09866 0.09980 0.10686 0.11007 0.11303 0.11702 0.12045 0.12385 0.12606 0.12988 0.13316 0.13708 0.13843 0.14577 0.14906 0.15250 0.15571 0.15698 0.15966 0.16057 0.16613 0.16935 0.17399 0.17524 0.17844 0.18058 0.18490 0.18701 0.19003 0.19133 0.19382 0.19872 0.20229 0.20310 0.20681 0.20874 0.21326 0.21566 0.21820 0.22104 0.22292 0.22554 0.22638 0.23212 0.23476 0.23815 0.23897 0.24401 0.24584 0.24956 0.25037 0.25437 0.25834 0.26061 0.26846 0.27242 0.27513 0.27606 0.27911 0.28112 0.28472 0.28936 0.29104 0.29738 0.30093 0.30684 0.31021 0.31210 0.31351 0.31799 0.32006 0.32307 0.33121 0.33555 0.34522 0.34890 0.35052 0.35462 0.35595 0.35741 0.36069 0.37039 0.37338 0.37799 0.39055 0.39528 0.40126 0.40636 0.41568 0.42252 0.43224 0.43368 0.44766 0.44981 0.45162 0.45742 0.46664 0.47205 0.48479 0.49277 0.50072 0.50297 0.51024 0.51611 0.52053 0.52427 0.53171 0.53974 0.54191 0.54558 0.55356 0.56633 0.56830 0.57540 0.57786 0.58974 0.59866 0.60243 0.61365 0.61689 0.62187 0.62791 0.63104 0.63680 0.64343 0.64572 0.65298 0.66299 0.66471 0.67564 0.67664 0.68220 0.69420 0.69722 0.70222 0.70748 0.71049 0.71866 0.72039 0.72366 0.73044 0.73429 0.73617 0.74570 0.75220 0.75868 0.75959 0.76649 0.77201 0.78464 0.79403 0.79795 0.81122 0.82215 0.82432 0.83841 0.84316 0.85527 0.86119 0.86777 0.88688 0.88785 0.90083 0.90414 0.90975 0.92114 0.92742 0.93661 0.95027 0.95849 0.96652 0.97799 0.98256 0.99495 1.00610 1.01028 1.01486 1.02353 1.02744 1.03458 1.04549 1.06462 1.06803 1.07386 1.07723 1.08461 1.09537 1.10137 1.10324 1.12269 1.12959 1.13494 1.14752 1.15276 1.15917 1.15939 1.17048 1.17487 1.18557 1.19250 1.20494 1.21399 1.24187 1.25902 1.27398 1.29784 1.30481 1.31255 1.32139 1.33776 1.35529 1.36336 1.36655 1.37289 1.39463 1.40412 1.42443 1.43182 1.44652 1.44788 1.46509 1.49515 1.49918 1.51626 1.52047 1.52884 1.54226 1.54964 1.55285 1.55510 1.56259 1.56429 1.56862 1.57208 1.58144 1.59613 1.60368 1.60899 1.61689 1.62525 1.62970 1.63807 1.64314 1.65976 1.66689 1.67421 1.68034 1.68792 1.69882 1.69951 1.70436 1.71407 1.72560 1.73156 1.73918 1.74745 1.75228 1.75689 1.75874 1.77460 1.78679 1.79386 1.81477 1.82405 1.83395 1.85331 1.85676 1.86767 1.87180 1.87935 1.88270 1.88990 1.90176 1.90379 1.91688 1.92588 1.93705 1.95304 1.95807 1.97653 1.99625 2.01042 2.01498 2.02210 2.02953 2.05189 2.05760 2.08792 2.09258 2.11753 2.12468 2.13186 2.13325 2.14954 2.17446 2.18375 2.19079 2.19831 2.20889 2.21824 2.23426 2.26383 2.28479 2.29053 2.31161 2.32214 2.33466 2.34752 2.37395 2.38747 2.39694 2.41372 2.42215 2.43493 2.44189 2.46236 2.47324 2.48556 2.49388 2.49913 2.51995 2.52497 2.53083 2.54419 2.54911 2.55134 2.55202 2.57008 2.58552 2.59415 2.60935 2.61892 2.62984 2.65301 2.66207 2.66966 2.67629 2.68456 2.70319 2.71007 2.71237 2.72385 2.73101 2.73579 2.74346 2.75983 2.77466 2.77606 2.79588 2.80077 2.81264 2.81639 2.82457 2.83190 2.83583 2.84658 2.85699 2.86663 2.87444 2.87751 2.88235 2.89178 2.90130 2.90767 2.91872 2.92246 2.94003 2.94864 2.95468 2.97035 2.99451 3.00355 3.01132 3.02606 3.04458 3.05180 3.07643 3.10915 3.11855 3.12249 3.20688 3.21205 3.23889 3.28060 3.29997 3.31857 3.34454 3.34942 3.35989 3.38288 3.40881 3.43743 3.46740 3.48245 3.52824 3.54836 3.57076 3.59712 3.63053 3.64383 3.66664 3.71090 3.75366 3.78650 3.80164 3.80950 3.82137 3.83059 3.86484 3.87693 3.88342 3.89588 3.91073 3.91892 3.94623 3.96998 4.00964 4.03759 4.04327 4.06202 4.08662 4.11785 4.12596 4.21882 4.24687 4.35586 4.46038 4.70478 4.78047 4.83873 4.87994 4.95457 4.97485 5.04059 5.09249 5.10044 5.18036 5.25924 5.33207 5.34550 5.42895 5.70079 5.82387 5.88112 23.62065 23.81537 23.85098 23.86507 23.88340 23.91742 23.92210 23.94743 23.95839 23.96642 23.99868 24.06262 24.09771 24.18623 35.52234 35.64045 35.69825 35.72821 49.91915 50.00078 50.03786 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 -0.457873 -0.163472 -0.425528 -0.117865 -0.266268 -0.280974 -0.597435 -0.359042 -0.044821 0.978593 -0.147583 0.389130 0.347881 0.000891 -0.520499 -0.685057 -0.542689 -0.476474 -0.226984 0.278370 -0.135797 0.164151 0.158989 0.173920 0.177533 0.148140 0.145947 0.401058 0.178606 0.167868 0.144530 0.147849 0.144032 0.170582 0.171971 0.183123 0.176296 0.176723 0.422181 -0.00000 -0.2983 2.6405 0.5467 2.7129 -98.3354 -128.5849 -126.6348 -0.3271 -3.7768 -0.0789 19.5163 -10.7332 -8.7831 -0.3271 -3.7768 -0.0789 -28.5476 84.0052 -3.3360 40.6646 18.0616 8.6631 20.5356 12.2846 -1.8341 0.5799 -4364.1092 -4068.1448 -501.6246 51.6015 -110.3150 301.3164 -9.8343 -3.8547 13.4432 -1248.4755 -940.5219 -778.2636 57.5157 -1.9058 -6.5140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR PAULAPLA 17-Mar-2022 0 Wavefunction benomyl CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4134417 RMSD=3.225e-09 Dipole=-0.0195993,1.0519548,0.1796014 Quadrupole=14.2171634,-7.7306316,-6.4865318,-2.387453,-2.9363189,0.2650622 PG=C01 [X(C14H18N4O3)] 0 -0.2488156602 -2.5699676056 -0.595687904 0 2.5285836332 3.0118677871 -0.2317050695 0 0.4237239495 3.6614819264 0.2809943 0 -0.645355741 -0.3231269206 -0.3474025039 0 1.4619895327 -1.1156030218 -1.0259268141 0 -1.4097657014 1.6788655897 0.2023738312 0 0.9464668602 1.4525636624 -0.2752073702 0 3.4307976789 -2.1211426562 0.1126775941 0 2.5294316892 -2.114296436 -1.1277596599 0 -2.039270859 -0.4506392839 -0.1202647421 0 2.7317334419 -2.5260759951 1.4173404233 0 -2.5047180474 0.8250240761 0.2237461875 0 -0.2866385124 1.0103479856 -0.1404203733 0 0.2168766019 -1.434585767 -0.6572392528 0 -2.9213256239 -1.5246044256 -0.1993620305 0 -3.8385179622 1.0825372493 0.5054373025 0 2.2882356484 -3.9911461802 1.4551223371 0 -4.2661050227 -1.2724652469 0.0831883731 0 -4.7204580135 0.0052052545 0.4313950695 0 1.2098884845 2.7686674881 -0.0460922318 0 2.9641100189 4.373779789 -0.0255214117 0 3.8662904718 -1.1219887259 0.2251631323 0 4.2624954759 -2.8069886079 -0.0867292499 0 2.0724505766 -3.0878868285 -1.2966047371 0 3.1233656419 -1.8723831535 -2.0113047053 0 3.4207963112 -2.3381574995 2.2476257787 0 1.8674854668 -1.8734241111 1.588612833 0 1.7293278315 -0.1372286759 -0.9016686504 0 -2.5848373415 -2.5129871741 -0.4660384561 0 -4.1694008418 2.0794523224 0.7679235282 0 3.142951333 -4.6606075421 1.3112945251 0 1.829565433 -4.2366867908 2.4175390472 0 1.5547757545 -4.2117948061 0.675564069 0 -4.9718155725 -2.0929580471 0.0302070339 0 -5.7710887199 0.1616834423 0.6447962151 0 4.0341030562 4.3654327948 -0.2220507612 0 2.4578493652 5.0457362811 -0.7201170483 0 2.7711926831 4.6845511153 1.0023250107 0 -1.3898350349 2.6726407715 0.4018033117 Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benomyl CONF3 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 1702.1693130318 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 -0.0379178307 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245264 0.000000 6.328653 2.261701 0.000000 2.295034 4.605374 4.173119 0.000000 2.286293 4.336407 5.060294 2.351450 0.000000 4.476303 4.180420 2.701598 2.212363 4.191033 0.000000 4.208582 2.221805 2.337079 2.385831 2.724853 2.414773 0.000000 3.773961 5.223063 6.519936 4.478790 2.486712 6.154605 4.369637 0.000000 2.865204 5.203890 6.306997 3.727804 1.465330 5.628020 3.994385 1.533360 0.000000 2.814837 5.732946 4.810082 1.418045 3.677122 2.243917 3.544124 5.724202 4.965465 0.000000 3.596927 5.781820 6.701049 4.401367 3.093742 6.025752 4.677763 1.534538 2.586121 5.425325 0.000000 4.157708 5.506709 4.077321 2.258692 4.589388 1.388677 3.543083 6.627411 5.984049 1.400822 6.330479 0.000000 3.609343 3.455415 2.776818 1.396308 2.891624 1.351236 1.316917 4.867199 4.320705 2.281800 4.903415 2.255402 0.000000 1.228719 5.029515 5.185844 1.440411 1.337156 3.616418 3.002313 3.375414 2.455872 2.519265 3.437984 3.645415 2.549182 0.000000 2.896924 7.090990 6.189959 2.577887 4.479279 3.564888 4.881506 6.387699 5.560613 1.392005 5.964373 2.423497 3.656642 3.172707 0.000000 5.238247 6.693704 4.986786 3.591589 5.939047 2.519185 4.862346 7.953664 7.310120 2.445286 7.551282 1.387330 3.610844 4.912632 2.852222 0.000000 3.558399 7.207313 7.963523 5.030847 3.886777 6.884303 5.867569 2.569926 3.201878 5.808988 1.531192 6.905374 5.847279 3.910064 5.996722 8.011322 0.000000 4.275862 8.038810 6.810100 3.767821 5.836592 4.108921 5.892804 7.743606 6.953732 2.382348 7.233343 2.742572 4.593190 4.546608 1.397083 2.430465 7.227227 0.000000 5.261369 7.875806 6.312970 4.161825 6.450012 3.716756 5.891364 8.430060 7.712597 2.775047 7.931874 2.371650 4.582144 5.256938 2.444391 1.394254 8.132689 1.400045 0.000000 5.561555 1.353719 1.233758 3.618275 4.013874 2.848156 1.361622 5.372885 5.172479 4.574546 5.700172 4.201055 2.310883 4.361985 5.960084 5.351040 7.007964 6.806906 6.560010 0.000000 7.672262 1.444645 2.656103 5.932351 5.778451 5.142498 3.559035 6.513134 6.595378 6.951102 7.052933 6.524100 4.679021 6.456274 8.334237 7.575615 8.521801 9.174307 8.851316 2.377836 0.000000 4.438979 4.368862 5.893723 4.617463 2.710338 5.973447 3.924801 1.095726 2.145289 5.953628 2.163323 6.661877 4.682663 3.767569 6.812786 8.018888 3.497874 8.135027 8.662872 4.718819 5.574966 0.000000 4.546113 6.073430 7.530770 5.506771 3.403779 7.237473 5.401422 1.096298 2.137072 6.727984 2.164341 7.686553 5.938818 4.309989 7.298252 9.005859 2.770783 8.667218 9.427107 6.356729 7.297464 1.758829 0.000000 2.479476 6.208790 7.124682 3.991410 2.082266 6.090541 4.788192 2.183066 1.088677 5.024451 2.848821 6.210701 4.868017 2.566193 5.346550 7.455155 2.904211 6.736236 7.661384 6.050374 7.621494 3.065680 2.517737 0.000000 3.723198 5.232270 6.570111 4.401366 2.074574 6.169361 4.336841 2.160485 1.091756 5.678926 3.512307 6.629237 4.841330 3.236177 6.319998 7.970782 4.147616 7.703965 8.427199 5.390993 6.556161 2.473220 2.423859 1.758598 0.000000 4.648034 5.963715 6.988974 5.227630 4.005959 6.607107 5.182332 2.145973 3.498267 6.243554 1.095214 7.015235 5.537177 4.418120 6.846322 8.211822 2.154792 8.056609 8.664298 6.019046 7.101117 2.401642 2.525366 3.865450 4.294636 0.000000 3.120108 5.255158 5.867665 3.530715 2.752188 5.028001 3.922282 2.164184 2.806220 4.495256 1.096455 5.316074 3.993238 2.821514 5.123596 6.516859 2.163238 6.344162 6.947618 4.965250 6.544889 2.533549 3.068287 3.137102 3.812695 1.750157 0.000000 3.150380 3.317299 4.187302 2.445586 1.021825 3.790912 1.879565 2.803536 2.144780 3.861496 3.476954 4.485491 2.441424 2.007583 4.903736 5.871004 4.551870 6.180932 6.587646 3.073444 4.758310 2.608853 3.769441 2.996680 2.487045 4.198001 3.038908 0.000000 2.340310 7.531667 6.908948 2.927653 4.317750 4.404452 5.313391 6.056098 5.172289 2.161130 5.640320 3.409478 4.219198 3.008174 1.077609 3.929793 5.442670 2.160372 3.421631 6.517068 8.855079 6.635487 6.864130 4.765572 5.948260 6.592585 4.945079 4.944292 0.000000 6.232779 6.836055 4.882286 4.408541 6.718544 2.845330 5.258632 8.708465 8.127454 3.424572 8.322156 2.154272 4.128428 5.798188 3.934788 1.082692 8.889628 3.422509 2.172422 5.484012 7.535282 8.666957 9.782873 8.362080 8.747889 8.905947 7.262421 6.518912 5.012385 0.000000 4.417176 7.850170 8.815491 5.993020 4.566760 7.883264 6.686733 2.822839 3.578979 6.828515 2.176366 7.948024 6.784490 4.779566 6.992285 9.076014 1.095173 8.239045 9.185708 7.795727 9.134507 3.771568 2.577548 3.228089 4.337539 2.519462 3.077679 5.230344 6.370145 9.959626 0.000000 4.022084 7.749107 8.301945 5.393152 4.661945 7.098872 6.355967 3.514521 4.190883 5.978503 2.177267 7.015672 6.209094 4.461703 6.064201 8.004839 1.094036 7.168891 8.052405 7.451743 9.021966 4.319271 3.772870 3.895330 5.184449 2.483002 2.504709 5.275675 5.547352 8.865802 1.768748 0.000000 2.750385 7.345253 7.963884 4.583533 3.534131 6.611527 5.775722 2.864808 2.932819 5.262775 2.185660 6.484842 5.597090 3.358456 5.293578 7.559531 1.092868 6.547765 7.564474 7.026136 8.728679 3.884953 3.144252 2.328220 3.892632 3.076350 2.529708 4.372667 4.617965 8.506146 1.768584 1.763691 0.000000 4.788111 9.076554 7.892295 4.689685 6.592760 5.190809 6.905800 8.403065 7.590129 3.364472 7.839413 3.826049 5.622322 5.275278 2.140149 3.404993 7.638183 1.083533 2.150912 7.864775 10.237222 8.893419 9.262614 7.236850 8.351550 8.684066 7.018038 7.042627 2.473934 4.312436 8.607174 7.520220 6.892195 0.000000 6.284602 8.819091 7.124370 5.243342 7.532609 4.638827 6.902053 9.495744 8.787530 3.858331 8.950914 3.359536 5.604997 6.332385 3.417209 2.145279 9.102490 2.153407 1.083444 7.483832 9.720842 9.731546 10.489087 8.709182 9.502822 9.659659 7.961173 7.664017 4.305812 2.501680 10.156713 8.958695 8.532089 2.469811 0.000000 8.159827 2.024554 3.712605 6.625378 6.107679 6.085514 4.245130 6.523165 6.713511 7.751824 7.202546 7.449121 5.471020 6.957070 9.114332 8.560654 8.700194 10.038552 9.802087 3.249124 1.087924 5.508172 7.177333 7.781691 6.552955 7.170326 6.848071 5.103707 9.548956 8.573403 9.198625 9.264118 8.973383 11.085171 10.703491 0.000000 8.083345 2.092886 2.656323 6.212366 6.248789 5.210111 3.923406 7.280407 7.171985 7.126995 7.872489 6.582732 4.914532 6.857149 8.507414 7.540104 9.296541 9.261562 8.846526 2.682677 1.091003 6.396725 8.082278 8.163130 7.068978 8.016025 7.318029 5.237063 9.089969 7.411717 9.940277 9.818503 9.405602 10.330724 9.666043 1.787585 0.000000 8.018861 2.092740 2.660376 6.210588 6.282484 5.210996 3.925233 6.895217 7.128817 7.125374 7.222668 6.583112 4.914872 6.835387 8.508962 7.543850 8.700919 9.265766 8.851388 2.684671 1.090992 5.959792 7.715775 8.135362 7.224914 7.161787 6.645860 5.287744 9.091078 7.417097 9.357652 9.081739 8.985066 10.336045 9.672369 1.787701 1.787581 0.000000 5.457276 3.983769 2.069154 3.176505 4.951980 1.013784 2.721257 6.804591 6.372988 3.232522 6.711579 2.165261 2.067430 4.535681 4.508185 2.921509 7.683993 4.892679 4.267217 2.639772 4.693966 6.485158 7.887575 6.932221 6.844656 7.187304 5.717111 4.395860 5.391838 2.865642 8.668902 7.884576 7.492739 5.973240 5.055624 5.716104 4.657785 4.660747 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3035471 0.2672355 0.1530453 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= 1.46D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.78D-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= 587 587 587 587 587 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413441746244 -989.413441746 1 9.853081266568e+02 -5.712229762934e+03 2.035365216567e+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 4.4421 279.11 0.4975 0.000 77 78 0.69151 -989.250198047 2 Singlet-A 4.8529 255.49 0.0143 0.000 76 78 0.49876 77 79 0.47204 3 Singlet-A 5.1002 243.10 0.1739 0.000 74 78 -0.24164 75 78 0.21115 76 78 0.40896 76 80 0.16310 77 79 -0.40033 77 80 -0.17189 4 Singlet-A 5.1970 238.57 0.0493 0.000 74 78 0.57183 74 80 0.10628 75 78 -0.22462 76 78 0.21031 77 79 -0.18298 77 80 -0.11285 5 Singlet-A 5.5184 224.67 0.0120 0.000 74 78 0.28484 75 78 0.61095 76 79 -0.13381 6 Singlet-A 5.5576 223.09 0.2914 0.000 76 79 0.43035 77 79 -0.17994 77 80 0.49593 7 Singlet-A 5.6346 220.04 0.0058 0.000 77 81 0.67899 77 83 0.10996 8 Singlet-A 5.8705 211.20 0.0025 0.000 73 78 0.61201 73 79 0.23803 73 88 -0.10345 75 79 -0.11928 76 79 -0.11774 9 Singlet-A 5.9893 207.01 0.3517 0.000 72 78 -0.19316 73 78 0.16311 75 78 0.11879 75 79 0.11558 76 78 -0.11657 76 79 0.44993 77 80 -0.39892 10 Singlet-A 6.0778 203.99 0.0085 0.000 77 82 0.67897 77 85 -0.11031 PT13296.700S Thu Mar 17 10:25:21 2022 -19.17160 -19.11723 -19.11001 -14.39934 -14.38084 -14.34127 -14.31615 -10.33214 -10.32713 -10.31974 -10.23424 -10.23226 -10.21682 -10.20053 -10.18765 -10.18681 -10.18177 -10.17997 -10.16142 -10.15793 -10.14777 -1.11780 -1.08733 -1.05299 -1.02438 -0.95174 -0.93467 -0.92417 -0.86264 -0.79263 -0.76717 -0.76288 -0.73589 -0.72438 -0.69522 -0.65669 -0.64580 -0.63247 -0.59800 -0.59357 -0.57410 -0.55284 -0.54788 -0.54282 -0.52492 -0.50941 -0.49263 -0.48786 -0.47834 -0.46936 -0.46461 -0.45686 -0.45219 -0.44274 -0.43918 -0.43404 -0.42854 -0.41432 -0.39231 -0.38830 -0.38221 -0.38042 -0.37298 -0.37071 -0.36689 -0.34347 -0.33813 -0.32969 -0.32831 -0.32243 -0.31651 -0.30700 -0.30034 -0.28546 -0.27307 -0.25414 -0.23303 -0.04834 -0.02364 -0.00486 0.00076 0.01418 0.01555 0.02504 0.02627 0.02907 0.03083 0.03625 0.04433 0.04476 0.04800 0.05450 0.05522 0.05628 0.06674 0.06890 0.07050 0.07603 0.07855 0.07988 0.08138 0.08427 0.09381 0.09866 0.09980 0.10686 0.11007 0.11303 0.11702 0.12045 0.12385 0.12606 0.12988 0.13316 0.13708 0.13843 0.14577 0.14906 0.15250 0.15571 0.15698 0.15966 0.16057 0.16613 0.16935 0.17399 0.17524 0.17844 0.18058 0.18490 0.18701 0.19003 0.19133 0.19382 0.19872 0.20229 0.20310 0.20681 0.20874 0.21326 0.21566 0.21820 0.22104 0.22292 0.22554 0.22638 0.23212 0.23476 0.23815 0.23897 0.24401 0.24584 0.24956 0.25037 0.25437 0.25834 0.26061 0.26846 0.27242 0.27513 0.27606 0.27911 0.28112 0.28472 0.28936 0.29104 0.29738 0.30093 0.30684 0.31021 0.31210 0.31351 0.31799 0.32006 0.32307 0.33121 0.33555 0.34522 0.34890 0.35052 0.35462 0.35595 0.35741 0.36069 0.37039 0.37338 0.37799 0.39055 0.39528 0.40126 0.40636 0.41568 0.42252 0.43224 0.43368 0.44766 0.44981 0.45162 0.45742 0.46664 0.47205 0.48479 0.49277 0.50072 0.50297 0.51024 0.51611 0.52053 0.52427 0.53171 0.53974 0.54191 0.54558 0.55356 0.56633 0.56830 0.57540 0.57786 0.58974 0.59866 0.60243 0.61365 0.61689 0.62187 0.62791 0.63104 0.63680 0.64343 0.64572 0.65298 0.66299 0.66471 0.67564 0.67664 0.68220 0.69420 0.69722 0.70222 0.70748 0.71049 0.71866 0.72039 0.72366 0.73044 0.73429 0.73617 0.74570 0.75220 0.75868 0.75959 0.76649 0.77201 0.78464 0.79403 0.79795 0.81122 0.82215 0.82432 0.83841 0.84316 0.85527 0.86119 0.86777 0.88688 0.88785 0.90083 0.90414 0.90975 0.92114 0.92742 0.93661 0.95027 0.95849 0.96652 0.97799 0.98256 0.99495 1.00610 1.01028 1.01486 1.02353 1.02744 1.03458 1.04549 1.06462 1.06803 1.07386 1.07723 1.08461 1.09537 1.10137 1.10324 1.12269 1.12959 1.13494 1.14752 1.15276 1.15917 1.15939 1.17048 1.17487 1.18557 1.19250 1.20494 1.21399 1.24187 1.25902 1.27398 1.29784 1.30481 1.31255 1.32139 1.33776 1.35529 1.36336 1.36655 1.37289 1.39463 1.40412 1.42443 1.43182 1.44652 1.44788 1.46509 1.49515 1.49918 1.51626 1.52047 1.52884 1.54226 1.54964 1.55285 1.55510 1.56259 1.56429 1.56862 1.57208 1.58144 1.59613 1.60368 1.60899 1.61689 1.62525 1.62970 1.63807 1.64314 1.65976 1.66689 1.67421 1.68034 1.68792 1.69882 1.69951 1.70436 1.71407 1.72560 1.73156 1.73918 1.74745 1.75228 1.75689 1.75874 1.77460 1.78679 1.79386 1.81477 1.82405 1.83395 1.85331 1.85676 1.86767 1.87180 1.87935 1.88270 1.88990 1.90176 1.90379 1.91688 1.92588 1.93705 1.95304 1.95807 1.97653 1.99625 2.01042 2.01498 2.02210 2.02953 2.05189 2.05760 2.08792 2.09258 2.11753 2.12468 2.13186 2.13325 2.14954 2.17446 2.18375 2.19079 2.19831 2.20889 2.21824 2.23426 2.26383 2.28479 2.29053 2.31161 2.32214 2.33466 2.34752 2.37395 2.38747 2.39694 2.41372 2.42215 2.43493 2.44189 2.46236 2.47324 2.48556 2.49388 2.49913 2.51995 2.52497 2.53083 2.54419 2.54911 2.55134 2.55202 2.57008 2.58552 2.59415 2.60935 2.61892 2.62984 2.65301 2.66207 2.66966 2.67629 2.68456 2.70319 2.71007 2.71237 2.72385 2.73101 2.73579 2.74346 2.75983 2.77466 2.77606 2.79588 2.80077 2.81264 2.81639 2.82457 2.83190 2.83583 2.84658 2.85699 2.86663 2.87444 2.87751 2.88235 2.89178 2.90130 2.90767 2.91872 2.92246 2.94003 2.94864 2.95468 2.97035 2.99451 3.00355 3.01132 3.02606 3.04458 3.05180 3.07643 3.10915 3.11855 3.12249 3.20688 3.21205 3.23889 3.28060 3.29997 3.31857 3.34454 3.34942 3.35989 3.38288 3.40881 3.43743 3.46740 3.48245 3.52824 3.54836 3.57076 3.59712 3.63053 3.64383 3.66664 3.71090 3.75366 3.78650 3.80164 3.80950 3.82137 3.83059 3.86484 3.87693 3.88342 3.89588 3.91073 3.91892 3.94623 3.96998 4.00964 4.03759 4.04327 4.06202 4.08662 4.11785 4.12596 4.21882 4.24687 4.35586 4.46038 4.70478 4.78047 4.83873 4.87994 4.95457 4.97485 5.04059 5.09249 5.10044 5.18036 5.25924 5.33207 5.34550 5.42895 5.70079 5.82387 5.88112 23.62065 23.81537 23.85098 23.86507 23.88340 23.91742 23.92210 23.94743 23.95839 23.96642 23.99868 24.06262 24.09771 24.18623 35.52234 35.64045 35.69825 35.72821 49.91915 50.00078 50.03786 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 -0.457873 -0.163472 -0.425528 -0.117865 -0.266268 -0.280974 -0.597435 -0.359042 -0.044821 0.978593 -0.147583 0.389130 0.347881 0.000891 -0.520499 -0.685057 -0.542689 -0.476474 -0.226984 0.278370 -0.135797 0.164151 0.158989 0.173920 0.177533 0.148140 0.145947 0.401058 0.178606 0.167868 0.144530 0.147849 0.144032 0.170582 0.171971 0.183123 0.176296 0.176723 0.422181 -0.00000 -0.2983 2.6405 0.5467 2.7129 -98.3354 -128.5849 -126.6348 -0.3271 -3.7768 -0.0789 19.5163 -10.7332 -8.7831 -0.3271 -3.7768 -0.0789 -28.5476 84.0052 -3.3360 40.6646 18.0616 8.6631 20.5356 12.2846 -1.8341 0.5799 -4364.1092 -4068.1448 -501.6246 51.6015 -110.3150 301.3164 -9.8343 -3.8547 13.4432 -1248.4755 -940.5219 -778.2636 57.5157 -1.9058 -6.5140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR PAULAPLA 17-Mar-2022 0 Electronic spectrum benomyl CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4134417 RMSD=3.512e-09 PG=C01 [X(C14H18N4O3)] 0 -0.2488156602 -2.5699676056 -0.595687904 0 2.5285836332 3.0118677871 -0.2317050695 0 0.4237239495 3.6614819264 0.2809943 0 -0.645355741 -0.3231269206 -0.3474025039 0 1.4619895327 -1.1156030218 -1.0259268141 0 -1.4097657014 1.6788655897 0.2023738312 0 0.9464668602 1.4525636624 -0.2752073702 0 3.4307976789 -2.1211426562 0.1126775941 0 2.5294316892 -2.114296436 -1.1277596599 0 -2.039270859 -0.4506392839 -0.1202647421 0 2.7317334419 -2.5260759951 1.4173404233 0 -2.5047180474 0.8250240761 0.2237461875 0 -0.2866385124 1.0103479856 -0.1404203733 0 0.2168766019 -1.434585767 -0.6572392528 0 -2.9213256239 -1.5246044256 -0.1993620305 0 -3.8385179622 1.0825372493 0.5054373025 0 2.2882356484 -3.9911461802 1.4551223371 0 -4.2661050227 -1.2724652469 0.0831883731 0 -4.7204580135 0.0052052545 0.4313950695 0 1.2098884845 2.7686674881 -0.0460922318 0 2.9641100189 4.373779789 -0.0255214117 0 3.8662904718 -1.1219887259 0.2251631323 0 4.2624954759 -2.8069886079 -0.0867292499 0 2.0724505766 -3.0878868285 -1.2966047371 0 3.1233656419 -1.8723831535 -2.0113047053 0 3.4207963112 -2.3381574995 2.2476257787 0 1.8674854668 -1.8734241111 1.588612833 0 1.7293278315 -0.1372286759 -0.9016686504 0 -2.5848373415 -2.5129871741 -0.4660384561 0 -4.1694008418 2.0794523224 0.7679235282 0 3.142951333 -4.6606075421 1.3112945251 0 1.829565433 -4.2366867908 2.4175390472 0 1.5547757545 -4.2117948061 0.675564069 0 -4.9718155725 -2.0929580471 0.0302070339 0 -5.7710887199 0.1616834423 0.6447962151 0 4.0341030562 4.3654327948 -0.2220507612 0 2.4578493652 5.0457362811 -0.7201170483 0 2.7711926831 4.6845511153 1.0023250107 0 -1.3898350349 2.6726407715 0.4018033117 Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF3 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 1702.1693130318 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 -0.0379178307 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245264 0.000000 6.328653 2.261701 0.000000 2.295034 4.605374 4.173119 0.000000 2.286293 4.336407 5.060294 2.351450 0.000000 4.476303 4.180420 2.701598 2.212363 4.191033 0.000000 4.208582 2.221805 2.337079 2.385831 2.724853 2.414773 0.000000 3.773961 5.223063 6.519936 4.478790 2.486712 6.154605 4.369637 0.000000 2.865204 5.203890 6.306997 3.727804 1.465330 5.628020 3.994385 1.533360 0.000000 2.814837 5.732946 4.810082 1.418045 3.677122 2.243917 3.544124 5.724202 4.965465 0.000000 3.596927 5.781820 6.701049 4.401367 3.093742 6.025752 4.677763 1.534538 2.586121 5.425325 0.000000 4.157708 5.506709 4.077321 2.258692 4.589388 1.388677 3.543083 6.627411 5.984049 1.400822 6.330479 0.000000 3.609343 3.455415 2.776818 1.396308 2.891624 1.351236 1.316917 4.867199 4.320705 2.281800 4.903415 2.255402 0.000000 1.228719 5.029515 5.185844 1.440411 1.337156 3.616418 3.002313 3.375414 2.455872 2.519265 3.437984 3.645415 2.549182 0.000000 2.896924 7.090990 6.189959 2.577887 4.479279 3.564888 4.881506 6.387699 5.560613 1.392005 5.964373 2.423497 3.656642 3.172707 0.000000 5.238247 6.693704 4.986786 3.591589 5.939047 2.519185 4.862346 7.953664 7.310120 2.445286 7.551282 1.387330 3.610844 4.912632 2.852222 0.000000 3.558399 7.207313 7.963523 5.030847 3.886777 6.884303 5.867569 2.569926 3.201878 5.808988 1.531192 6.905374 5.847279 3.910064 5.996722 8.011322 0.000000 4.275862 8.038810 6.810100 3.767821 5.836592 4.108921 5.892804 7.743606 6.953732 2.382348 7.233343 2.742572 4.593190 4.546608 1.397083 2.430465 7.227227 0.000000 5.261369 7.875806 6.312970 4.161825 6.450012 3.716756 5.891364 8.430060 7.712597 2.775047 7.931874 2.371650 4.582144 5.256938 2.444391 1.394254 8.132689 1.400045 0.000000 5.561555 1.353719 1.233758 3.618275 4.013874 2.848156 1.361622 5.372885 5.172479 4.574546 5.700172 4.201055 2.310883 4.361985 5.960084 5.351040 7.007964 6.806906 6.560010 0.000000 7.672262 1.444645 2.656103 5.932351 5.778451 5.142498 3.559035 6.513134 6.595378 6.951102 7.052933 6.524100 4.679021 6.456274 8.334237 7.575615 8.521801 9.174307 8.851316 2.377836 0.000000 4.438979 4.368862 5.893723 4.617463 2.710338 5.973447 3.924801 1.095726 2.145289 5.953628 2.163323 6.661877 4.682663 3.767569 6.812786 8.018888 3.497874 8.135027 8.662872 4.718819 5.574966 0.000000 4.546113 6.073430 7.530770 5.506771 3.403779 7.237473 5.401422 1.096298 2.137072 6.727984 2.164341 7.686553 5.938818 4.309989 7.298252 9.005859 2.770783 8.667218 9.427107 6.356729 7.297464 1.758829 0.000000 2.479476 6.208790 7.124682 3.991410 2.082266 6.090541 4.788192 2.183066 1.088677 5.024451 2.848821 6.210701 4.868017 2.566193 5.346550 7.455155 2.904211 6.736236 7.661384 6.050374 7.621494 3.065680 2.517737 0.000000 3.723198 5.232270 6.570111 4.401366 2.074574 6.169361 4.336841 2.160485 1.091756 5.678926 3.512307 6.629237 4.841330 3.236177 6.319998 7.970782 4.147616 7.703965 8.427199 5.390993 6.556161 2.473220 2.423859 1.758598 0.000000 4.648034 5.963715 6.988974 5.227630 4.005959 6.607107 5.182332 2.145973 3.498267 6.243554 1.095214 7.015235 5.537177 4.418120 6.846322 8.211822 2.154792 8.056609 8.664298 6.019046 7.101117 2.401642 2.525366 3.865450 4.294636 0.000000 3.120108 5.255158 5.867665 3.530715 2.752188 5.028001 3.922282 2.164184 2.806220 4.495256 1.096455 5.316074 3.993238 2.821514 5.123596 6.516859 2.163238 6.344162 6.947618 4.965250 6.544889 2.533549 3.068287 3.137102 3.812695 1.750157 0.000000 3.150380 3.317299 4.187302 2.445586 1.021825 3.790912 1.879565 2.803536 2.144780 3.861496 3.476954 4.485491 2.441424 2.007583 4.903736 5.871004 4.551870 6.180932 6.587646 3.073444 4.758310 2.608853 3.769441 2.996680 2.487045 4.198001 3.038908 0.000000 2.340310 7.531667 6.908948 2.927653 4.317750 4.404452 5.313391 6.056098 5.172289 2.161130 5.640320 3.409478 4.219198 3.008174 1.077609 3.929793 5.442670 2.160372 3.421631 6.517068 8.855079 6.635487 6.864130 4.765572 5.948260 6.592585 4.945079 4.944292 0.000000 6.232779 6.836055 4.882286 4.408541 6.718544 2.845330 5.258632 8.708465 8.127454 3.424572 8.322156 2.154272 4.128428 5.798188 3.934788 1.082692 8.889628 3.422509 2.172422 5.484012 7.535282 8.666957 9.782873 8.362080 8.747889 8.905947 7.262421 6.518912 5.012385 0.000000 4.417176 7.850170 8.815491 5.993020 4.566760 7.883264 6.686733 2.822839 3.578979 6.828515 2.176366 7.948024 6.784490 4.779566 6.992285 9.076014 1.095173 8.239045 9.185708 7.795727 9.134507 3.771568 2.577548 3.228089 4.337539 2.519462 3.077679 5.230344 6.370145 9.959626 0.000000 4.022084 7.749107 8.301945 5.393152 4.661945 7.098872 6.355967 3.514521 4.190883 5.978503 2.177267 7.015672 6.209094 4.461703 6.064201 8.004839 1.094036 7.168891 8.052405 7.451743 9.021966 4.319271 3.772870 3.895330 5.184449 2.483002 2.504709 5.275675 5.547352 8.865802 1.768748 0.000000 2.750385 7.345253 7.963884 4.583533 3.534131 6.611527 5.775722 2.864808 2.932819 5.262775 2.185660 6.484842 5.597090 3.358456 5.293578 7.559531 1.092868 6.547765 7.564474 7.026136 8.728679 3.884953 3.144252 2.328220 3.892632 3.076350 2.529708 4.372667 4.617965 8.506146 1.768584 1.763691 0.000000 4.788111 9.076554 7.892295 4.689685 6.592760 5.190809 6.905800 8.403065 7.590129 3.364472 7.839413 3.826049 5.622322 5.275278 2.140149 3.404993 7.638183 1.083533 2.150912 7.864775 10.237222 8.893419 9.262614 7.236850 8.351550 8.684066 7.018038 7.042627 2.473934 4.312436 8.607174 7.520220 6.892195 0.000000 6.284602 8.819091 7.124370 5.243342 7.532609 4.638827 6.902053 9.495744 8.787530 3.858331 8.950914 3.359536 5.604997 6.332385 3.417209 2.145279 9.102490 2.153407 1.083444 7.483832 9.720842 9.731546 10.489087 8.709182 9.502822 9.659659 7.961173 7.664017 4.305812 2.501680 10.156713 8.958695 8.532089 2.469811 0.000000 8.159827 2.024554 3.712605 6.625378 6.107679 6.085514 4.245130 6.523165 6.713511 7.751824 7.202546 7.449121 5.471020 6.957070 9.114332 8.560654 8.700194 10.038552 9.802087 3.249124 1.087924 5.508172 7.177333 7.781691 6.552955 7.170326 6.848071 5.103707 9.548956 8.573403 9.198625 9.264118 8.973383 11.085171 10.703491 0.000000 8.083345 2.092886 2.656323 6.212366 6.248789 5.210111 3.923406 7.280407 7.171985 7.126995 7.872489 6.582732 4.914532 6.857149 8.507414 7.540104 9.296541 9.261562 8.846526 2.682677 1.091003 6.396725 8.082278 8.163130 7.068978 8.016025 7.318029 5.237063 9.089969 7.411717 9.940277 9.818503 9.405602 10.330724 9.666043 1.787585 0.000000 8.018861 2.092740 2.660376 6.210588 6.282484 5.210996 3.925233 6.895217 7.128817 7.125374 7.222668 6.583112 4.914872 6.835387 8.508962 7.543850 8.700919 9.265766 8.851388 2.684671 1.090992 5.959792 7.715775 8.135362 7.224914 7.161787 6.645860 5.287744 9.091078 7.417097 9.357652 9.081739 8.985066 10.336045 9.672369 1.787701 1.787581 0.000000 5.457276 3.983769 2.069154 3.176505 4.951980 1.013784 2.721257 6.804591 6.372988 3.232522 6.711579 2.165261 2.067430 4.535681 4.508185 2.921509 7.683993 4.892679 4.267217 2.639772 4.693966 6.485158 7.887575 6.932221 6.844656 7.187304 5.717111 4.395860 5.391838 2.865642 8.668902 7.884576 7.492739 5.973240 5.055624 5.716104 4.657785 4.660747 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3035471 0.2672355 0.1530453 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= 1.06D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.99D-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= 1087 1087 1087 1087 1087 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.418647859391 -989.481383436583 -0.062735577191 -989.481432021309 -0.000048584727 -989.481685542753 -0.000253521444 -989.481707114613 -0.000021571860 -989.481711043489 -0.000003928875 -989.481711294343 -0.000000250854 -989.481711311364 -0.000000017022 -989.481711314166 -0.000000002801 -989.481711314310 -0.000000000145 -989.481711314379 -0.000000000069 -989.481711314 11 9.850115815573e+02 -5.712318215690e+03 2.035681944854e+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. PT10714.300S Thu Mar 17 10:47:43 2022 -19.17067 -19.11492 -19.10850 -14.39721 -14.37852 -14.33971 -14.31376 -10.32793 -10.32352 -10.31656 -10.23183 -10.22991 -10.21472 -10.19887 -10.18587 -10.18498 -10.18013 -10.17826 -10.16028 -10.15694 -10.14672 -1.11350 -1.08332 -1.04891 -1.02022 -0.94878 -0.93106 -0.92129 -0.86010 -0.79153 -0.76469 -0.76061 -0.73373 -0.72237 -0.69285 -0.65456 -0.64389 -0.63037 -0.59587 -0.59143 -0.57307 -0.55070 -0.54531 -0.54028 -0.52245 -0.50838 -0.49041 -0.48672 -0.47683 -0.46843 -0.46273 -0.45517 -0.45049 -0.44168 -0.43760 -0.43241 -0.42759 -0.41317 -0.39182 -0.38759 -0.38157 -0.37913 -0.37213 -0.36949 -0.36533 -0.34267 -0.33666 -0.32930 -0.32795 -0.32208 -0.31558 -0.30633 -0.29909 -0.28392 -0.27257 -0.25352 -0.23213 -0.04697 -0.02370 -0.00465 -0.00065 0.01272 0.01428 0.02381 0.02461 0.02807 0.02975 0.03634 0.04329 0.04361 0.04639 0.05277 0.05388 0.05479 0.06504 0.06750 0.06936 0.07612 0.07697 0.07857 0.08001 0.08246 0.09198 0.09632 0.09818 0.10481 0.10740 0.11050 0.11482 0.11903 0.12188 0.12395 0.12787 0.13190 0.13489 0.13626 0.14321 0.14546 0.14893 0.15316 0.15403 0.15655 0.15722 0.16262 0.16573 0.17041 0.17224 0.17437 0.17665 0.18068 0.18382 0.18595 0.18739 0.19004 0.19312 0.19721 0.19863 0.20307 0.20367 0.20778 0.20896 0.21093 0.21468 0.21583 0.21811 0.22099 0.22515 0.22847 0.23262 0.23368 0.23737 0.23827 0.24214 0.24468 0.24797 0.25099 0.25296 0.25757 0.26309 0.26514 0.26705 0.27150 0.27391 0.27597 0.28137 0.28314 0.28778 0.29284 0.29521 0.29811 0.30003 0.30313 0.30633 0.30884 0.31413 0.31451 0.32173 0.32627 0.33023 0.33163 0.33745 0.34028 0.34184 0.34208 0.34652 0.34800 0.35331 0.35748 0.36339 0.36492 0.37067 0.37483 0.37822 0.38045 0.38532 0.39592 0.39728 0.40331 0.40737 0.40910 0.41264 0.41531 0.42264 0.42381 0.42779 0.43385 0.43740 0.43937 0.44231 0.44720 0.45295 0.45653 0.45864 0.46435 0.46979 0.47327 0.48164 0.48535 0.49195 0.49359 0.49761 0.50827 0.50981 0.51287 0.51787 0.52019 0.52506 0.52750 0.53452 0.53555 0.54217 0.54639 0.55143 0.55377 0.55788 0.56047 0.56879 0.57484 0.57545 0.57722 0.58225 0.58579 0.59215 0.59911 0.60091 0.60340 0.60459 0.61321 0.61604 0.61860 0.62122 0.62527 0.63084 0.63485 0.63602 0.63870 0.64299 0.64521 0.65305 0.66049 0.66307 0.66676 0.66922 0.67379 0.67471 0.67991 0.68410 0.68569 0.69380 0.69835 0.70088 0.70600 0.70668 0.71462 0.72169 0.72618 0.72741 0.73219 0.73676 0.74111 0.74376 0.74465 0.74920 0.75480 0.75650 0.76159 0.76998 0.77867 0.78075 0.78807 0.79056 0.79765 0.79881 0.80614 0.81219 0.81490 0.82036 0.82290 0.82522 0.83989 0.84224 0.85204 0.85667 0.85942 0.86412 0.87107 0.87362 0.87777 0.88490 0.89277 0.90328 0.91149 0.91635 0.91969 0.92531 0.93033 0.93783 0.94799 0.95284 0.95736 0.96613 0.97410 0.97686 0.97957 0.98974 0.99101 1.00378 1.00707 1.01518 1.02155 1.02389 1.03221 1.03247 1.03660 1.03869 1.05018 1.05253 1.05625 1.06583 1.06665 1.07871 1.08206 1.08923 1.09749 1.10018 1.10321 1.10596 1.11377 1.11854 1.12244 1.12728 1.13085 1.14168 1.14285 1.14798 1.15425 1.15955 1.16552 1.16877 1.17185 1.17882 1.18239 1.18935 1.19252 1.20117 1.20639 1.20814 1.20912 1.21132 1.22315 1.22738 1.23153 1.23355 1.24062 1.24309 1.24444 1.25374 1.25916 1.26016 1.26378 1.26916 1.27340 1.28148 1.28440 1.28744 1.29123 1.29897 1.30420 1.30986 1.31517 1.31702 1.32359 1.32477 1.33773 1.34081 1.34731 1.35334 1.35850 1.36205 1.36878 1.37432 1.38007 1.38207 1.38701 1.38901 1.39742 1.40164 1.41241 1.41447 1.42091 1.42800 1.43522 1.43703 1.44129 1.44380 1.44720 1.45393 1.45664 1.46812 1.47177 1.47608 1.48321 1.48783 1.48997 1.49513 1.50219 1.51017 1.51173 1.52156 1.52709 1.53260 1.53777 1.54122 1.55088 1.56227 1.57199 1.57935 1.59058 1.59395 1.60228 1.60731 1.61098 1.61823 1.62633 1.63461 1.64673 1.65916 1.66818 1.67247 1.68555 1.69614 1.70118 1.71199 1.72592 1.73166 1.73527 1.75148 1.76348 1.76624 1.78905 1.79252 1.79737 1.80245 1.81198 1.82969 1.84633 1.85242 1.86805 1.87762 1.89111 1.89935 1.90172 1.91267 1.92158 1.92889 1.94419 1.95770 1.96047 1.96210 1.96824 1.97906 1.98867 1.99479 1.99953 2.00545 2.01462 2.01998 2.02268 2.02580 2.03130 2.04365 2.04571 2.05264 2.06574 2.07968 2.08369 2.09664 2.10917 2.11296 2.12508 2.13076 2.13697 2.14579 2.14883 2.16419 2.17385 2.18634 2.20384 2.20891 2.22294 2.23732 2.26008 2.26948 2.30426 2.30837 2.31570 2.33856 2.34471 2.35071 2.36083 2.36618 2.37876 2.38652 2.40004 2.41379 2.41986 2.42544 2.44502 2.45349 2.47082 2.48481 2.49927 2.51109 2.54059 2.54596 2.56441 2.57396 2.59213 2.59845 2.60525 2.61887 2.63327 2.64110 2.68141 2.70090 2.71717 2.72044 2.72860 2.74495 2.75512 2.75797 2.76891 2.77361 2.79045 2.79235 2.79907 2.80027 2.81102 2.82332 2.83138 2.83664 2.85053 2.85667 2.86121 2.86501 2.86717 2.87207 2.88397 2.89021 2.89816 2.90221 2.90441 2.90707 2.92122 2.92764 2.93949 2.94308 2.94707 2.95732 2.96200 2.97370 2.97974 2.98289 2.99222 3.00542 3.01870 3.02504 3.02587 3.04139 3.05353 3.05533 3.06201 3.07560 3.08311 3.08993 3.09013 3.09785 3.11722 3.14449 3.14796 3.15766 3.18015 3.18131 3.19191 3.20012 3.20620 3.21790 3.22483 3.23233 3.23924 3.24626 3.25108 3.25642 3.26153 3.26994 3.28028 3.28906 3.29299 3.30398 3.31102 3.31625 3.33183 3.33862 3.33955 3.34498 3.35167 3.36498 3.37178 3.38458 3.39456 3.40531 3.41461 3.43138 3.43780 3.44466 3.45400 3.46307 3.47876 3.48355 3.49156 3.50692 3.52290 3.53062 3.53478 3.54174 3.54528 3.56977 3.57681 3.58137 3.59614 3.60655 3.61341 3.62659 3.63274 3.63567 3.64110 3.65564 3.66815 3.67259 3.67506 3.67646 3.68914 3.70699 3.71728 3.72544 3.73128 3.74456 3.76857 3.77343 3.78556 3.79386 3.80150 3.80539 3.83049 3.83694 3.84463 3.85287 3.86047 3.86595 3.87150 3.87546 3.88709 3.89664 3.90505 3.92118 3.92357 3.94899 3.95694 3.96401 3.99249 4.00133 4.01296 4.01637 4.03105 4.04987 4.05807 4.06395 4.09103 4.10897 4.12256 4.12733 4.13966 4.14173 4.14644 4.16542 4.17592 4.19556 4.20112 4.23092 4.23340 4.23763 4.24880 4.25341 4.27337 4.27893 4.28689 4.29117 4.29764 4.30269 4.30686 4.31699 4.32698 4.34070 4.34643 4.35265 4.35737 4.37469 4.37688 4.38678 4.40079 4.40776 4.41687 4.42169 4.42552 4.43752 4.44042 4.45461 4.46715 4.47324 4.47357 4.47763 4.49457 4.50089 4.50804 4.51264 4.53046 4.55702 4.56142 4.57005 4.57177 4.58086 4.60471 4.61093 4.62216 4.62721 4.63357 4.63920 4.65547 4.67652 4.69534 4.70611 4.70780 4.71342 4.72002 4.72775 4.72946 4.76020 4.76924 4.77764 4.79511 4.81809 4.83074 4.84558 4.85279 4.86170 4.88318 4.91272 4.96932 4.97887 4.99102 5.00334 5.03658 5.06770 5.07773 5.08320 5.09621 5.10432 5.12537 5.14107 5.14869 5.16072 5.16595 5.20329 5.21311 5.23509 5.26796 5.28858 5.29897 5.32412 5.35014 5.37145 5.39446 5.39623 5.46318 5.46612 5.48065 5.51571 5.53497 5.57250 5.58082 5.59009 5.59690 5.63043 5.65092 5.65896 5.67592 5.68369 5.71756 5.72576 5.73073 5.78123 5.79068 5.80514 5.81919 5.83249 5.85186 5.85580 5.88315 5.88811 5.93994 5.97317 5.98213 5.98256 6.03032 6.08051 6.11517 6.15862 6.25346 6.30135 6.30625 6.31361 6.36085 6.41914 6.49874 6.56471 6.66724 6.71143 6.80109 6.92543 6.99704 7.07816 7.08857 7.10743 7.12703 7.16329 7.17772 7.20928 7.21510 7.22315 7.24829 7.26202 7.27610 7.29350 7.29871 7.31721 7.32400 7.34461 7.35335 7.36738 7.37321 7.38819 7.39202 7.41599 7.42656 7.43748 7.46857 7.47798 7.48202 7.49163 7.50784 7.53190 7.53395 7.57584 7.59237 7.63469 7.64857 7.65026 7.70533 7.71831 7.76352 7.77303 7.85178 7.90230 7.93005 7.94262 7.94964 7.95953 7.97055 7.97405 8.00139 8.00565 8.02627 8.04919 8.08315 8.16228 8.18619 8.20228 8.22586 8.23629 8.26274 8.27655 8.31009 8.36247 8.38467 8.39225 8.42791 8.47409 8.53427 8.56896 8.62996 8.67359 9.37784 10.38273 10.38702 10.42457 10.46965 10.53992 10.58621 10.62850 10.68557 10.73953 10.78165 10.86821 10.96829 11.06386 11.16918 11.19612 11.34737 11.36659 11.52266 11.54514 11.87930 14.36998 14.40506 14.43453 14.45758 14.50478 14.51670 14.53389 14.65212 14.68107 14.78683 14.88464 14.98235 15.06466 15.11383 15.19819 24.11201 24.26789 24.30541 24.38022 24.48397 24.53679 24.93994 25.03387 25.12892 25.18348 25.25227 25.39709 25.42812 25.80653 36.07539 36.19199 36.24624 36.38073 50.21358 50.45724 50.47459 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 -0.828679 -0.556358 -0.779516 -1.031536 -0.770787 -1.006789 -1.090959 -0.287055 0.066772 0.409300 -0.151175 0.195216 1.524055 1.092967 0.017663 0.111553 -0.568254 -0.476871 -0.259577 1.148940 -0.015004 0.158167 0.149137 0.173533 0.142500 0.130954 0.182344 0.359018 0.189936 0.172528 0.153850 0.144687 0.173193 0.156709 0.157880 0.159960 0.164283 0.164761 0.322650 -0.00000 -0.1464 2.5685 0.4972 2.6203 -98.4513 -129.0165 -126.1370 -0.4247 -3.7595 -0.2298 19.4170 -11.1483 -8.2687 -0.4247 -3.7595 -0.2298 -24.7249 80.6553 -3.7010 39.8787 19.1173 8.2794 20.2783 12.2919 -2.2192 0.3290 -4376.0652 -4084.0696 -500.0031 49.9845 -107.4987 291.5670 -10.6537 -4.2170 13.6015 -1251.9280 -938.3051 -777.3252 55.5171 -2.9919 -6.3548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR PAULAPLA 17-Mar-2022 0 Single Point benomyl CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4817113 RMSD=3.671e-09 Dipole=0.0371134,1.017619,0.1607145 Quadrupole=14.1282719,-8.0309179,-6.0973541,-2.4810227,-2.9257146,0.1763473 PG=C01 [X(C14H18N4O3)] 0 -0.2488156602 -2.5699676056 -0.595687904 0 2.5285836332 3.0118677871 -0.2317050695 0 0.4237239495 3.6614819264 0.2809943 0 -0.645355741 -0.3231269206 -0.3474025039 0 1.4619895327 -1.1156030218 -1.0259268141 0 -1.4097657014 1.6788655897 0.2023738312 0 0.9464668602 1.4525636624 -0.2752073702 0 3.4307976789 -2.1211426562 0.1126775941 0 2.5294316892 -2.114296436 -1.1277596599 0 -2.039270859 -0.4506392839 -0.1202647421 0 2.7317334419 -2.5260759951 1.4173404233 0 -2.5047180474 0.8250240761 0.2237461875 0 -0.2866385124 1.0103479856 -0.1404203733 0 0.2168766019 -1.434585767 -0.6572392528 0 -2.9213256239 -1.5246044256 -0.1993620305 0 -3.8385179622 1.0825372493 0.5054373025 0 2.2882356484 -3.9911461802 1.4551223371 0 -4.2661050227 -1.2724652469 0.0831883731 0 -4.7204580135 0.0052052545 0.4313950695 0 1.2098884845 2.7686674881 -0.0460922318 0 2.9641100189 4.373779789 -0.0255214117 0 3.8662904718 -1.1219887259 0.2251631323 0 4.2624954759 -2.8069886079 -0.0867292499 0 2.0724505766 -3.0878868285 -1.2966047371 0 3.1233656419 -1.8723831535 -2.0113047053 0 3.4207963112 -2.3381574995 2.2476257787 0 1.8674854668 -1.8734241111 1.588612833 0 1.7293278315 -0.1372286759 -0.9016686504 0 -2.5848373415 -2.5129871741 -0.4660384561 0 -4.1694008418 2.0794523224 0.7679235282 0 3.142951333 -4.6606075421 1.3112945251 0 1.829565433 -4.2366867908 2.4175390472 0 1.5547757545 -4.2117948061 0.675564069 0 -4.9718155725 -2.0929580471 0.0302070339 0 -5.7710887199 0.1616834423 0.6447962151 0 4.0341030562 4.3654327948 -0.2220507612 0 2.4578493652 5.0457362811 -0.7201170483 0 2.7711926831 4.6845511153 1.0023250107 0 -1.3898350349 2.6726407715 0.4018033117