Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization benomyl CONF9 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-3266842/Gau-28065.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266842/" 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 CONF9 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 1.2178 1.3315 1.4238 1.2213 1.4044 1.3828 1.425 1.4503 1.3291 1.0183 1.378 1.3409 1.0102 1.3047 1.3567 1.5229 1.5246 1.0937 1.0943 1.0875 1.0914 1.3925 1.3866 1.5211 1.0941 1.094 1.381 1.3902 1.0766 1.3871 1.0812 1.0914 1.0914 1.0905 1.3923 1.0814 1.0813 1.0903 1.0863 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 117.0667 108.6691 123.4355 127.7322 122.5747 118.6746 116.668 110.709 126.8339 122.4571 119.7088 113.7443 107.6686 109.3045 109.1663 110.1598 106.5174 112.6367 108.9699 108.0574 110.4456 109.8105 106.7185 106.2502 133.5557 120.1817 112.5356 109.0649 110.4335 109.5702 108.8567 106.1795 107.167 130.0432 122.7883 107.2041 122.6698 130.1261 118.3622 126.0652 115.549 117.3432 122.5286 120.1282 116.9553 121.1648 121.8797 111.255 111.3447 111.3712 107.5675 107.5227 107.5806 121.9666 118.6184 119.415 120.7623 119.5095 119.728 122.5085 109.5749 127.9165 111.778 105.9246 111.8084 108.9816 109.2597 108.9755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.1778 179.9536 61.6553 -179.7746 -61.1953 0.0147 178.6842 175.6904 -5.6401 0.1411 -179.865 -175.2956 4.6983 -7.2385 171.0981 167.5793 -14.0841 -102.2795 20.6464 136.2421 60.754 -176.3201 -60.7244 -10.259 171.5518 -173.6104 8.2004 0.2588 -179.299 -179.7424 0.6998 -0.2482 179.7585 179.7529 -0.2404 -177.7219 2.2705 178.1631 -1.6964 -64.2299 173.6736 56.2467 174.6689 52.5724 -64.8545 59.345 -62.7515 179.8216 -179.4708 -57.6611 58.6581 -59.2103 62.5995 178.9186 57.4205 179.2303 -64.4506 -0.1607 179.4367 -179.0453 0.5521 -178.9975 0.9749 -0.4753 179.4971 -60.7607 59.2205 179.297 177.7167 -62.3021 57.7744 62.0002 -178.0186 -57.942 179.3146 -0.5486 -0.1829 179.9539 0.0674 -179.9375 -179.9057 0.0894 -0.2348 179.9108 179.6273 -0.227 0.2962 -179.8497 -179.6988 0.1552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1704.2020927604 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= 1.36D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.40D-07 NBFU= 568 Berny optimization. local minimum Step number 18 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00406 0.00445 0.00464 0.00480 0.01377 0.01513 0.01723 0.01923 0.01988 0.02085 0.02167 0.02204 0.02218 0.02229 0.02234 0.02248 0.02253 0.02287 0.02302 0.02404 0.02596 0.02845 0.03132 0.03571 0.03619 0.04537 0.04849 0.04925 0.05288 0.05549 0.05607 0.05704 0.08404 0.08556 0.09667 0.10179 0.10750 0.12080 0.12228 0.12344 0.13006 0.13338 0.15503 0.15831 0.15994 0.16000 0.16001 0.16003 0.16007 0.16010 0.16055 0.16081 0.16133 0.21615 0.21899 0.21978 0.22145 0.22300 0.22700 0.22988 0.23970 0.24356 0.24659 0.24982 0.25044 0.25401 0.25443 0.28106 0.29954 0.30298 0.30655 0.33511 0.33982 0.34349 0.34388 0.34424 0.34564 0.34655 0.34667 0.34745 0.34785 0.34912 0.35110 0.35226 0.35795 0.35839 0.35852 0.35935 0.36447 0.38663 0.39779 0.42329 0.42957 0.43806 0.44797 0.45645 0.45942 0.46637 0.47126 0.48053 0.48131 0.50687 0.51412 0.54822 0.57255 0.60008 0.78669 0.81338 0.92395 0.95757 -7.02870092e-10 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 2.32363 2.55823 2.73013 2.33133 2.68001 2.63860 2.71932 2.76969 2.52563 1.92910 2.62397 2.55351 1.91555 2.48806 2.57318 2.89245 2.89331 2.07156 2.07115 2.06036 2.06319 2.64733 2.63049 2.89081 2.07259 2.07007 2.62152 2.64024 2.03624 2.63478 2.04600 2.06933 2.06930 2.06737 2.64565 2.04763 2.04743 2.06164 2.05586 2.06170 2.03000 1.89121 2.15940 2.23173 2.11330 2.08899 2.03404 1.93380 2.23251 2.11687 2.08173 1.98501 1.87977 1.90232 1.91108 1.91733 1.86418 1.97501 1.89003 1.86222 1.92883 1.92480 1.87932 1.85832 2.32348 2.10127 1.96400 1.90289 1.91253 1.91538 1.90846 1.85754 1.86972 2.27415 2.13929 1.87173 2.14785 2.26360 2.07028 2.18926 2.02331 2.04788 2.12238 2.11292 2.04205 2.11015 2.13098 1.93676 1.93846 1.94462 1.87868 1.88100 1.88160 2.12635 2.07168 2.08516 2.10950 2.08449 2.08919 2.12607 1.91676 2.24036 1.92814 1.83747 1.92815 1.92412 1.92027 1.92435 -0.00061 3.13871 1.06523 -3.14094 -1.06363 -0.00116 3.12324 3.09916 -0.05962 0.00325 -3.14019 -3.09486 0.04488 -0.10930 3.00609 2.98267 -0.18513 -1.39832 0.74628 2.76494 1.40804 -2.73054 -0.71188 -0.17551 2.99431 -2.99195 0.17788 0.00346 -3.13075 3.14015 0.00593 -0.00417 3.13944 -3.14124 0.00237 -3.14063 -0.00133 3.13328 -0.01077 -1.11857 3.04168 0.96574 3.04340 0.92046 -1.15547 1.02709 -1.09585 3.11140 -3.13425 -1.00498 1.02165 -1.03056 1.09872 3.12535 1.01151 3.14079 -1.11577 -0.00131 3.13360 -3.12836 0.00655 -3.12861 0.01299 -0.00613 3.13548 -1.04755 1.04152 3.13953 3.11344 -1.08067 1.01734 1.08204 -3.11207 -1.01406 3.13148 -0.00805 -0.00174 -3.14127 0.00134 -3.14015 -3.14026 0.00143 -0.00314 3.14094 3.13636 -0.00274 0.00339 -3.14070 -3.13830 0.00080 -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 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0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00014 0.00030 -0.00020 -0.00006 -0.00003 -0.00028 0.00027 -0.00010 0.00008 0.00000 0.00002 0.00010 -0.00002 0.00016 -0.00014 -0.00008 -0.00001 0.00003 0.00002 0.00002 0.00006 0.00008 0.00006 -0.00002 0.00003 0.00003 0.00009 -0.00002 0.00003 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00011 0.00001 0.00001 0.00002 0.00005 0.00003 -0.00003 0.00010 -0.00015 -0.00001 0.00016 -0.00030 -0.00006 -0.00002 -0.00012 0.00015 0.00023 0.00009 -0.00001 0.00006 -0.00002 -0.00003 -0.00009 0.00005 -0.00001 0.00017 -0.00001 -0.00003 -0.00019 -0.00003 0.00002 0.00000 0.00004 -0.00000 0.00010 -0.00001 -0.00003 -0.00011 -0.00005 0.00008 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00022 -0.00025 0.00001 0.00011 -0.00012 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0.00130 0.00253 0.00314 0.00278 0.00276 0.00290 0.00354 0.00352 0.00366 0.00025 -0.00042 -0.00053 -0.00120 0.00024 -0.00028 -0.00181 -0.00233 -0.00032 -0.00010 0.00157 0.00179 -0.00097 -0.00122 -0.00031 -0.00050 -0.00039 -0.00037 -0.00062 -0.00036 -0.00034 -0.00059 -0.00045 -0.00043 -0.00068 -0.00041 -0.00042 -0.00035 -0.00044 -0.00046 -0.00039 -0.00030 -0.00031 -0.00024 -0.00006 0.00041 -0.00061 -0.00015 -0.00054 -0.00050 0.00020 0.00023 -0.00050 -0.00053 -0.00055 -0.00048 -0.00051 -0.00053 -0.00063 -0.00066 -0.00069 0.00056 0.00053 -0.00003 -0.00005 -0.00008 -0.00002 -0.00011 -0.00006 0.00014 0.00007 0.00017 0.00010 -0.00009 -0.00002 -0.00015 -0.00008 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00001 -0.00002 -0.00004 -0.00001 -0.00000 -0.00005 -0.00005 0.00002 -0.00002 0.00006 0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.32362 2.55824 2.73011 2.33133 2.68001 2.63859 2.71933 2.76969 2.52562 1.92910 2.62397 2.55352 1.91555 2.48806 2.57318 2.89246 2.89332 2.07156 2.07114 2.06036 2.06319 2.64733 2.63048 2.89081 2.07259 2.07006 2.62152 2.64024 2.03624 2.63478 2.04600 2.06933 2.06930 2.06737 2.64565 2.04763 2.04743 2.06165 2.05586 2.06170 2.03000 1.89121 2.15939 2.23173 2.11330 2.08900 2.03404 1.93379 2.23251 2.11688 2.08172 1.98501 1.87976 1.90232 1.91108 1.91733 1.86418 1.97501 1.89003 1.86222 1.92883 1.92479 1.87933 1.85831 2.32347 2.10128 1.96400 1.90289 1.91253 1.91538 1.90846 1.85755 1.86972 2.27415 2.13929 1.87172 2.14785 2.26360 2.07027 2.18928 2.02330 2.04788 2.12238 2.11292 2.04205 2.11015 2.13099 1.93676 1.93845 1.94462 1.87869 1.88100 1.88160 2.12635 2.07168 2.08516 2.10950 2.08449 2.08919 2.12606 1.91676 2.24036 1.92814 1.83748 1.92816 1.92411 1.92026 1.92435 -0.00060 3.13872 1.06522 -3.14094 -1.06364 -0.00114 3.12326 3.09920 -0.05959 0.00323 -3.14018 -3.09490 0.04488 -0.10930 3.00611 2.98268 -0.18509 -1.39835 0.74625 2.76491 1.40807 -2.73051 -0.71185 -0.17548 2.99432 -2.99196 0.17784 0.00346 -3.13076 3.14010 0.00588 -0.00416 3.13942 -3.14118 0.00240 -3.14067 -0.00133 3.13330 -0.01075 -1.11859 3.04165 0.96572 3.04339 0.92045 -1.15549 1.02707 -1.09587 3.11138 -3.13425 -1.00497 1.02165 -1.03056 1.09872 3.12535 1.01152 3.14080 -1.11576 -0.00132 3.13359 -3.12837 0.00655 -3.12860 0.01300 -0.00612 3.13548 -1.04754 1.04153 3.13954 3.11345 -1.08066 1.01735 1.08204 -3.11207 -1.01406 3.13149 -0.00805 -0.00174 -3.14127 0.00134 -3.14015 -3.14026 0.00143 -0.00314 3.14094 3.13636 -0.00274 0.00339 -3.14070 -3.13830 0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000177 0.000043 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.253492e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2296 1.3538 1.4447 1.2337 1.4182 1.3963 1.439 1.4657 1.3365 1.0208 1.3885 1.3513 1.0137 1.3166 1.3617 1.5306 1.5311 1.0962 1.096 1.0903 1.0918 1.4009 1.392 1.5298 1.0968 1.0954 1.3872 1.3972 1.0775 1.3943 1.0827 1.095 1.095 1.094 1.4 1.0836 1.0835 1.091 1.0879 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3102 108.3583 123.7245 127.8684 121.083 119.6904 116.5419 110.7983 127.9133 121.2878 119.2743 113.7325 107.7027 108.9951 109.497 109.8547 106.8096 113.1596 108.2908 106.6971 110.5139 110.2827 107.6774 106.4737 133.1253 120.3941 112.529 109.0276 109.5798 109.7429 109.3465 106.4294 107.1272 130.2993 122.5722 107.2419 123.063 129.695 118.6184 125.4356 115.927 117.3351 121.6035 121.0613 117.0009 120.9025 122.0964 110.9679 111.0653 111.4184 107.6407 107.7733 107.8077 121.8307 118.6985 119.4708 120.8657 119.4326 119.7016 121.8147 109.8222 128.363 110.4742 105.279 110.4751 110.2437 110.0232 110.2572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0352 179.8351 61.0334 -179.9623 -60.9416 -0.0665 178.9487 177.5688 -3.416 0.1863 -179.9198 -177.3223 2.5717 -6.2624 172.2362 170.8943 -10.6072 -80.1179 42.7584 158.4192 80.675 -156.4487 -40.7879 -10.0562 171.5615 -171.4259 10.1918 0.1984 -179.3788 179.9172 0.34 -0.2391 179.8764 -179.9796 0.1359 -179.9446 -0.0762 179.5237 -0.6169 -64.0892 174.2752 55.333 174.3741 52.7386 -66.2036 58.8478 -62.7877 178.2701 -179.5796 -57.5809 58.5362 -59.0466 62.9521 179.0692 57.9555 179.9542 -63.9287 -0.0753 179.5421 -179.242 0.3754 -179.2562 0.7445 -0.3511 179.6496 -60.0203 59.6749 179.8821 178.3871 -61.9177 58.2894 61.9961 -178.3087 -58.1015 179.4208 -0.4612 -0.0997 -179.9817 0.0769 -179.9174 -179.9238 0.0819 -0.18 179.9624 179.7005 -0.1571 0.1942 -179.9486 -179.8115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0368732960 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 6.155339 0.000000 6.263854 2.238784 0.000000 2.272127 4.551082 4.141710 0.000000 2.270516 4.257417 4.997747 2.330399 0.000000 4.431767 4.153012 2.700988 2.192475 4.150854 0.000000 4.155985 2.196360 2.317018 2.358427 2.680892 2.399054 0.000000 3.776727 5.138894 6.475924 4.497876 2.474350 6.162759 4.362758 0.000000 2.843574 5.119639 6.237792 3.698336 1.450259 5.582403 3.950335 1.522855 0.000000 2.782786 5.678688 4.787975 1.404429 3.643164 2.229498 3.511956 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3.591380 5.941084 2.518777 4.862039 7.867980 7.305200 2.445305 8.140698 1.387248 3.610604 4.912533 2.852208 0.000000 5.516472 5.974413 7.287131 5.960299 4.493190 7.243877 5.564201 2.545417 3.923022 7.078028 1.529752 7.789117 6.123793 5.158952 7.765057 9.026496 0.000000 4.281519 8.039256 6.811639 3.768189 5.841935 4.108854 5.892683 7.474464 6.930820 2.382394 8.161562 2.742548 4.593451 4.548366 1.397154 2.430408 8.997137 0.000000 5.268313 7.876517 6.314675 4.161950 6.453888 3.716521 5.891179 8.244436 7.698120 2.775135 8.724800 2.371646 4.582176 5.257896 2.444456 1.394267 9.561531 1.400017 0.000000 5.564043 1.353755 1.233687 3.618112 4.006987 2.849368 1.361669 5.731172 5.208326 4.575275 5.167046 4.201956 2.311056 4.358584 5.960780 5.351928 6.262446 6.807704 6.560915 0.000000 7.673349 1.444721 2.655952 5.931912 5.769374 5.143778 3.559100 7.021154 6.641510 6.951691 6.080799 6.525135 4.679069 6.452193 8.334765 7.576855 7.005597 9.175117 8.852462 2.377733 0.000000 4.145432 6.606426 7.891764 5.419803 3.415104 7.304962 5.677802 1.096225 2.136569 6.536766 2.160154 7.602204 6.040655 4.130197 6.955727 8.877003 2.779942 8.319157 9.176947 6.747613 7.893954 0.000000 2.932309 6.142130 6.979818 4.141895 2.741394 6.017429 4.802108 1.096003 2.153153 5.110303 2.164550 6.173300 4.880694 2.983882 5.497817 7.380327 2.776852 6.809887 7.637851 5.967513 7.494116 1.760068 0.000000 2.574214 6.193558 7.125211 4.027977 2.083250 6.114833 4.793287 2.168220 1.090297 5.068203 3.500121 6.245932 4.888862 2.623173 5.398946 7.492522 4.708387 6.786965 7.706037 6.047422 7.602121 2.426254 2.509821 0.000000 3.806824 5.039208 6.434233 4.409792 2.063896 6.125674 4.221614 2.166425 1.091791 5.717398 2.785229 6.632497 4.786361 3.275298 6.404233 7.986506 4.213294 7.786988 8.479510 5.242199 6.351987 2.510938 3.062403 1.761728 0.000000 5.179946 4.720889 6.429083 5.401075 3.431999 6.701517 4.575918 2.154539 2.784605 6.742377 1.096769 7.431749 5.417173 4.543195 7.596432 8.788919 2.162535 8.920886 9.448028 5.246440 5.809188 2.500264 3.063820 3.754217 2.558421 0.000000 4.281144 4.025582 5.256127 4.118893 2.762101 5.264634 3.418063 2.160621 2.800013 5.374889 1.095431 5.962914 4.078924 3.538309 6.296597 7.275945 2.156477 7.540769 7.966530 4.180590 5.232265 3.064596 2.519423 3.815294 3.098655 1.755702 0.000000 3.150409 3.307813 4.187845 2.459203 1.020838 3.802196 1.881226 2.997358 2.161581 3.876213 3.084089 4.499173 2.451800 2.011884 4.919162 5.885166 4.519472 6.196836 6.603143 3.071104 4.748920 3.962196 3.359263 2.982179 2.386807 3.275456 2.504807 0.000000 2.342066 7.531888 6.910307 2.928520 4.324889 4.404782 5.313579 5.700347 5.139623 2.161193 6.646924 3.409528 4.219946 3.011180 1.077533 3.929700 7.529147 2.160241 3.421523 6.517835 8.855541 6.422856 5.040303 4.824606 6.063824 7.397417 6.244845 4.959287 0.000000 6.240080 6.836585 4.883577 4.407935 6.719318 2.844364 5.257870 8.676074 8.127354 3.424431 8.808772 2.153936 4.127626 5.797434 3.934771 1.082694 9.672056 3.422596 2.172650 5.484472 7.536319 9.716000 8.232788 8.394780 8.743813 9.415539 7.875854 6.531745 5.012289 0.000000 5.261330 6.396205 7.404188 5.780127 4.659321 7.064538 5.707720 2.809216 4.241140 6.737107 2.176729 7.464253 6.055307 5.047207 7.314467 8.615832 1.095043 8.475943 9.060010 6.475737 7.465413 3.143584 2.593437 4.917445 4.768105 3.078181 2.518004 4.785823 7.074380 9.282922 0.000000 6.025492 6.861427 8.287275 6.765112 5.093554 8.202981 6.477119 2.808003 4.236636 7.883380 2.177935 8.694898 7.037430 5.806283 8.471468 9.939290 1.095025 9.736846 10.399585 7.218355 7.885860 2.595291 3.130752 4.876016 4.439682 2.525537 3.074200 5.238654 8.121535 10.633155 1.767758 0.000000 6.368349 5.797302 7.194494 6.499341 5.152280 7.503625 5.752001 3.499667 4.737803 7.635091 2.181578 8.185902 6.443474 5.871392 8.439144 9.410898 1.094007 9.624959 10.061649 6.225541 6.646372 3.783624 3.784257 5.621287 4.893597 2.507287 2.499403 4.978902 8.311346 9.957632 1.768431 1.768803 0.000000 4.792883 9.076921 7.893823 4.690077 6.598845 5.190763 6.905665 8.072552 7.561212 3.364461 8.879224 3.826050 5.622606 5.277441 2.140113 3.405036 9.658282 1.083557 2.151002 7.865537 10.237968 8.835061 7.344437 7.290611 8.457082 9.670661 8.340293 7.058591 2.473591 4.312711 9.084244 10.331697 10.348164 0.000000 6.291814 8.819905 7.126123 5.243470 7.536588 4.638540 6.901867 9.300154 8.772257 3.858431 9.776952 3.359546 5.604988 6.333460 3.417281 2.145342 10.570092 2.153387 1.083455 7.484773 9.722138 10.222927 8.661543 8.754076 9.558777 10.515221 9.009929 7.679639 4.305675 2.502101 10.028034 11.412769 11.054984 2.469940 0.000000 8.030565 2.092864 2.658580 6.210881 6.276097 5.208997 3.925322 7.394852 7.186751 7.125668 6.356071 6.581613 4.914099 6.836935 8.509545 7.541199 7.098702 9.265257 8.849494 2.683856 1.090975 8.304930 7.759319 8.174027 7.014602 6.208182 5.436553 5.275202 9.092958 7.412649 7.457272 8.042629 6.641389 10.335838 9.669937 0.000000 8.159307 2.024633 3.712480 6.624847 6.098133 6.086745 4.245353 7.081115 6.762823 7.752228 6.040791 7.450012 5.471111 6.952673 9.114655 8.561752 6.914927 10.039174 9.803072 3.249099 1.087913 7.849686 7.678689 7.755486 6.330149 5.595449 5.330680 5.091556 9.549208 8.574330 7.510190 7.703886 6.477761 11.085705 10.704635 1.787496 0.000000 8.076034 2.092897 2.657811 6.211425 6.237750 5.214811 3.923284 7.758057 7.203221 7.128272 6.949185 6.586697 4.915409 6.848055 8.508307 7.545718 7.970536 9.264152 8.851207 2.683235 1.091004 8.641217 8.225488 8.089872 6.888296 6.667024 6.099423 5.233975 9.089390 7.418754 8.415468 8.841645 7.673643 10.332922 9.671596 1.787626 1.787667 0.000000 5.463490 3.986618 2.072450 3.176526 4.950810 1.013664 2.722586 6.953299 6.391363 3.232464 6.760112 2.164560 2.067878 4.534300 4.507831 2.920105 7.744823 4.891812 4.265976 2.642519 4.696988 8.035577 6.802276 6.951089 6.776995 7.166599 5.743290 4.405852 5.391785 2.863433 7.610431 8.745722 7.875563 5.972384 5.054209 4.658381 5.719104 4.666164 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385877 0.2298259 0.1493917 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 1.13552738e-01 1.13331610e+00 -2.69431462e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008359436 -0.018062415 0.000313975 0.013201563 -0.004927704 -0.002424227 -0.009672793 0.016110518 0.005267596 -0.000279245 -0.004047439 -0.001270120 0.003674320 0.001969756 -0.003090986 -0.003519680 0.009592959 0.003043278 0.008210937 -0.001582395 -0.001419249 0.000409333 -0.001879509 0.001050816 0.003122703 -0.006110222 -0.003165890 -0.003976447 -0.002783349 -0.000604400 0.000387292 0.002454886 -0.000215870 -0.004529428 0.002242903 0.001074382 0.002451183 0.001042424 -0.000328783 0.005705382 0.007436851 -0.000834133 0.000039187 -0.005514676 -0.001679485 -0.001840103 0.004726420 0.001370350 0.002071808 0.000156739 0.002222444 -0.003837349 -0.003553940 -0.000751978 -0.004970699 0.001585967 0.000797556 -0.004233219 -0.010751022 -0.002705375 0.007718372 0.010756874 0.002712293 0.001102455 -0.001453863 -0.000263781 -0.001347116 0.000329323 0.001079981 -0.001750019 -0.000308644 0.000113912 0.001166117 0.001101618 -0.001080946 0.000858459 0.000057385 -0.001713107 -0.001013508 0.000419072 -0.000125511 -0.000191131 0.002571302 0.001058091 0.001759326 -0.000300087 -0.000200145 0.000263695 0.001206821 0.000289578 -0.001726277 -0.000438473 0.001788583 0.001249545 -0.002168077 -0.000399887 0.001503011 0.001948359 0.000424629 -0.001197735 -0.001163147 -0.000203276 -0.001552248 0.000448180 0.000183669 -0.002046344 -0.001280574 0.001181528 0.001483520 -0.001392056 -0.000476655 -0.002230143 -0.000464163 -0.001465283 0.001894712 0.002023398 0.000446428 0.018062415 0.004091070 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.413545450123 -989.413603775253 -0.000058325130 -989.413603554506 0.000000220748 -989.413604487815 -0.000000933309 -989.413604502284 -0.000000014469 -989.413604510318 -0.000000008034 -989.413604510667 -0.000000000349 -989.413604510680 -0.000000000013 -989.413604511 8 9.853052966785e+02 -5.684966595276e+03 2.021676605430e+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) PT42362.500S Thu Mar 17 04:57:02 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 -0.489703 -0.139027 -0.428896 -0.191895 -0.213076 -0.269663 -0.627891 -0.089717 -0.316903 1.008346 -0.132089 0.392007 0.400247 0.116759 -0.561758 -0.679057 -0.612328 -0.457983 -0.241618 0.258282 -0.162596 0.155819 0.159203 0.179437 0.177510 0.148474 0.148453 0.402245 0.175981 0.165197 0.145375 0.143612 0.146224 0.167730 0.169290 0.176576 0.182149 0.174697 0.420584 -0.00000 -19.17165 -19.11731 -19.11098 -14.39974 -14.38096 -14.34131 -14.31634 -10.33223 -10.32704 -10.31988 -10.23448 -10.23237 -10.21684 -10.20133 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11786 -1.08764 -1.05331 -1.02447 -0.95152 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 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0.25337 0.25887 0.26030 0.26347 0.26623 0.26858 0.26873 0.27417 0.27961 0.28545 0.28696 0.28941 0.29114 0.29438 0.29865 0.30221 0.30532 0.30957 0.31326 0.31742 0.31960 0.32214 0.32509 0.32926 0.33214 0.34000 0.34324 0.35256 0.35535 0.35699 0.35983 0.36286 0.37439 0.38215 0.39760 0.40087 0.40460 0.41439 0.41563 0.42791 0.43021 0.43684 0.44379 0.44853 0.45308 0.45822 0.46334 0.46816 0.48202 0.48691 0.49985 0.50854 0.51242 0.52174 0.52412 0.53098 0.53628 0.54001 0.54131 0.54889 0.56175 0.56417 0.57103 0.57413 0.57742 0.58290 0.59288 0.59860 0.60415 0.60892 0.61366 0.62031 0.63298 0.63587 0.64261 0.64613 0.65629 0.65792 0.66311 0.67041 0.67514 0.68395 0.69266 0.69658 0.70305 0.70933 0.71207 0.71470 0.71642 0.72229 0.72813 0.73203 0.73869 0.74527 0.75167 0.75648 0.75908 0.76814 0.76939 0.77501 0.78374 0.79882 0.80547 0.82178 0.82761 0.83784 0.84353 0.85822 0.86436 0.86933 0.88760 0.89253 0.90192 0.90293 0.91986 0.92051 0.93017 0.93317 0.94893 0.95693 0.97311 0.97836 0.98866 0.99061 1.00113 1.00439 1.01010 1.01762 1.01968 1.02989 1.03883 1.05268 1.05726 1.07264 1.07514 1.08481 1.08989 1.09081 1.10266 1.11770 1.12333 1.12708 1.14328 1.14984 1.15511 1.16178 1.16795 1.17178 1.17905 1.19554 1.20704 1.22378 1.24875 1.25978 1.27625 1.28362 1.29290 1.30200 1.31330 1.33406 1.34898 1.36770 1.37170 1.37638 1.38528 1.40214 1.41950 1.43074 1.44670 1.44993 1.47089 1.47381 1.49675 1.50877 1.51360 1.52551 1.53484 1.54260 1.55177 1.55467 1.55751 1.56317 1.56560 1.57341 1.57759 1.58193 1.59290 1.59451 1.61164 1.61920 1.62813 1.63120 1.64376 1.65651 1.66647 1.67123 1.67626 1.68482 1.68991 1.70516 1.71070 1.71421 1.71835 1.73237 1.73719 1.74530 1.74901 1.75563 1.76282 1.77289 1.78737 1.79948 1.81112 1.81841 1.83517 1.84428 1.86542 1.86732 1.87483 1.88071 1.88730 1.89196 1.89991 1.90197 1.91950 1.92352 1.93384 1.94770 1.96010 1.98123 1.99417 2.01198 2.01909 2.02968 2.03945 2.05811 2.07628 2.08965 2.10192 2.10991 2.11816 2.12585 2.13051 2.14769 2.17597 2.18517 2.19633 2.20620 2.21008 2.22219 2.23258 2.24106 2.26597 2.28062 2.30939 2.32017 2.33206 2.34394 2.37579 2.39640 2.40302 2.41295 2.42428 2.43374 2.44207 2.45812 2.46769 2.47917 2.49004 2.50046 2.51873 2.52814 2.53679 2.53916 2.54342 2.54834 2.54981 2.56921 2.58914 2.59743 2.61377 2.61766 2.62843 2.63826 2.64390 2.66516 2.67262 2.67894 2.70153 2.70479 2.71698 2.72478 2.73397 2.73575 2.74353 2.74716 2.76768 2.77423 2.78190 2.78778 2.80134 2.80959 2.81390 2.81822 2.82759 2.83100 2.84902 2.85842 2.86329 2.87119 2.88007 2.88491 2.89101 2.91030 2.91740 2.93058 2.93629 2.95180 2.95748 2.98910 2.99946 3.00100 3.01493 3.02572 3.04464 3.04873 3.06402 3.07556 3.11073 3.12286 3.20616 3.21157 3.24744 3.25820 3.30529 3.31889 3.34099 3.34508 3.36024 3.39946 3.41782 3.43888 3.46595 3.48460 3.52860 3.54696 3.56930 3.59727 3.63065 3.63778 3.67218 3.71240 3.75616 3.78667 3.79595 3.81908 3.82305 3.83379 3.85612 3.87186 3.88012 3.89416 3.89967 3.92029 3.94544 3.96930 3.98738 4.03367 4.03792 4.06403 4.10046 4.11889 4.12615 4.21779 4.22443 4.36023 4.46441 4.70644 4.78125 4.83841 4.88620 4.95460 4.97848 5.03760 5.07831 5.09464 5.17461 5.25816 5.32216 5.34432 5.43116 5.70080 5.81418 5.88186 23.62016 23.81626 23.85094 23.87467 23.88957 23.90933 23.92081 23.93758 23.95314 23.96704 23.98506 24.06263 24.09757 24.18611 35.52206 35.64007 35.69841 35.72807 49.91912 50.00236 50.03695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.478731 -0.163422 -0.426233 -0.166918 -0.233837 -0.278059 -0.611141 -0.057164 -0.323485 1.007835 -0.152629 0.386464 0.346362 0.094743 -0.539107 -0.672335 -0.619065 -0.464323 -0.234792 0.247554 -0.137546 0.152776 0.158670 0.185970 0.181736 0.147237 0.154234 0.410701 0.179565 0.167845 0.144531 0.144094 0.146579 0.170777 0.172082 0.176978 0.183661 0.176258 0.422137 -0.00000 -8.73105644e-02 1.04267559e+00 1.87799232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2219 2.6502 0.4773 2.7020 -99.1779 -128.7289 -126.5073 -2.1368 -6.1526 0.3325 18.9602 -10.5909 -8.3693 -2.1368 -6.1526 0.3325 -40.7723 72.2003 -10.5296 43.1202 21.6565 7.8945 16.8794 12.0723 -5.2263 1.9165 -5188.9039 -3535.5912 -598.6905 75.3603 -175.7933 228.2285 -34.6623 -10.4574 19.0266 -1286.4785 -1103.9147 -690.3145 55.7255 -41.1141 -4.0512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4136045 9.301E-9 2.82E-6 14.028508,-7.4205398,-6.6079682,-3.5099694,-3.5956787,0.4581778 C01 [X(C14H18N4O3)] 0.0003265 1.0394908 0.2225372 -0.000001890 0.000005616 0.000003048 0.000010408 0.000006945 -0.000002014 0.000003376 -0.000000541 -0.000001512 -0.000003227 0.000007244 0.000001880 -0.000002723 -0.000000042 0.000003143 0.000001646 0.000001917 0.000000829 0.000002195 0.000000679 -0.000000939 -0.000001133 -0.000003447 0.000001889 -0.000002678 -0.000001439 -0.000003160 -0.000002573 0.000001901 0.000002242 0.000000135 0.000000236 -0.000001152 0.000000592 -0.000000471 0.000000417 -0.000000419 -0.000001934 0.000002811 0.000004113 -0.000009724 -0.000006830 0.000000691 0.000001993 0.000001752 0.000001107 0.000002100 0.000001401 -0.000000070 -0.000001694 0.000000237 -0.000001390 0.000003885 0.000002471 0.000001238 0.000001229 0.000002042 -0.000008603 -0.000004287 0.000001133 0.000000013 -0.000010875 -0.000003610 -0.000001893 -0.000000884 -0.000000763 -0.000001193 -0.000000090 -0.000000381 -0.000002117 -0.000000533 0.000000359 -0.000001386 -0.000001305 0.000000204 -0.000000656 -0.000002307 -0.000001358 -0.000000004 -0.000001776 -0.000000978 -0.000001317 0.000000323 -0.000000893 -0.000000685 0.000001534 0.000001789 0.000001842 0.000002433 0.000001330 -0.000000014 -0.000000627 -0.000001111 -0.000001017 -0.000001385 -0.000001476 0.000000179 -0.000001681 -0.000001794 -0.000000821 0.000002899 0.000002620 0.000000534 0.000003028 0.000002315 0.000002509 0.000000556 -0.000001606 0.000002094 -0.000000762 -0.000001975 0.000002141 0.000000303 -0.000001450 0.000000997 0.000000985 -0.000000908 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 CONF9 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 CONF9 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/CONF9/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2296 1.3538 1.4447 1.2337 1.4182 1.3963 1.439 1.4657 1.3365 1.0208 1.3885 1.3513 1.0137 1.3166 1.3617 1.5306 1.5311 1.0962 1.096 1.0903 1.0918 1.4009 1.392 1.5298 1.0968 1.0954 1.3872 1.3972 1.0775 1.3943 1.0827 1.095 1.095 1.094 1.4 1.0836 1.0835 1.091 1.0879 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3102 108.3583 123.7245 127.8684 121.083 119.6904 116.5419 110.7983 127.9133 121.2878 119.2743 113.7325 107.7027 108.9951 109.497 109.8547 106.8096 113.1596 108.2908 106.6971 110.5139 110.2827 107.6774 106.4737 133.1253 120.3941 112.529 109.0276 109.5798 109.7429 109.3465 106.4294 107.1272 130.2993 122.5722 107.2419 123.063 129.695 118.6184 125.4356 115.927 117.3351 121.6035 121.0613 117.0009 120.9025 122.0964 110.9679 111.0653 111.4184 107.6407 107.7733 107.8077 121.8307 118.6985 119.4708 120.8657 119.4326 119.7016 121.8147 109.8222 128.363 110.4742 105.279 110.4751 110.2437 110.0232 110.2572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0352 179.8351 61.0334 -179.9623 -60.9416 -0.0665 178.9487 177.5688 -3.416 0.1863 -179.9198 -177.3223 2.5717 -6.2624 172.2362 170.8943 -10.6072 -80.1179 42.7584 158.4192 80.675 -156.4487 -40.7879 -10.0562 171.5615 -171.4259 10.1918 0.1984 -179.3788 179.9172 0.34 -0.2391 179.8764 -179.9796 0.1359 -179.9446 -0.0762 179.5237 -0.6169 -64.0892 174.2752 55.333 174.3741 52.7386 -66.2036 58.8478 -62.7877 178.2701 -179.5796 -57.5809 58.5362 -59.0466 62.9521 179.0692 57.9555 179.9542 -63.9287 -0.0753 179.5421 -179.242 0.3754 -179.2562 0.7445 -0.3511 179.6496 -60.0203 59.6749 179.8821 178.3871 -61.9177 58.2894 61.9961 -178.3087 -58.1015 179.4208 -0.4612 -0.0997 -179.9817 0.0769 -179.9174 -179.9238 0.0819 -0.18 179.9624 179.7005 -0.1571 0.1942 -179.9486 -179.8115 0.0456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00215 0.00266 0.00287 0.00337 0.00374 0.00418 0.00453 0.00473 0.00923 0.01166 0.01238 0.01567 0.01613 0.01632 0.01698 0.01870 0.01988 0.02395 0.02495 0.02782 0.02986 0.03035 0.03404 0.03521 0.03760 0.03785 0.03871 0.03921 0.04284 0.04492 0.04535 0.04970 0.05686 0.07007 0.07253 0.08210 0.08319 0.08344 0.09260 0.09895 0.10589 0.10759 0.11538 0.11826 0.11981 0.12106 0.12173 0.12277 0.12514 0.13484 0.13709 0.15699 0.16361 0.17476 0.18522 0.18683 0.18792 0.19181 0.19308 0.19804 0.20693 0.21652 0.22145 0.22305 0.23357 0.23633 0.24150 0.24743 0.27063 0.27651 0.28007 0.29019 0.30459 0.31186 0.32186 0.32325 0.32459 0.32777 0.32889 0.33011 0.33354 0.33447 0.33507 0.33761 0.33813 0.34040 0.34552 0.35527 0.35653 0.35758 0.35830 0.36124 0.36840 0.37370 0.38546 0.39570 0.40243 0.41296 0.41663 0.45081 0.45646 0.46465 0.48146 0.48989 0.50023 0.51136 0.53445 0.71493 0.74304 0.75935 0.81179 Angle between quadratic step and forces= 68.88 degrees. 1 2 0.00004819 0.00000000 0.00000000 0.00000000 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 2.32363 2.55823 2.73013 2.33133 2.68001 2.63860 2.71932 2.76969 2.52563 1.92910 2.62397 2.55351 1.91555 2.48806 2.57318 2.89245 2.89331 2.07156 2.07115 2.06036 2.06319 2.64733 2.63049 2.89081 2.07259 2.07007 2.62152 2.64024 2.03624 2.63478 2.04600 2.06933 2.06930 2.06737 2.64565 2.04763 2.04743 2.06164 2.05586 2.06170 2.03000 1.89121 2.15940 2.23173 2.11330 2.08899 2.03404 1.93380 2.23251 2.11687 2.08173 1.98501 1.87977 1.90232 1.91108 1.91733 1.86418 1.97501 1.89003 1.86222 1.92883 1.92480 1.87932 1.85832 2.32348 2.10127 1.96400 1.90289 1.91253 1.91538 1.90846 1.85754 1.86972 2.27415 2.13929 1.87173 2.14785 2.26360 2.07028 2.18926 2.02331 2.04788 2.12238 2.11292 2.04205 2.11015 2.13098 1.93676 1.93846 1.94462 1.87868 1.88100 1.88160 2.12635 2.07168 2.08516 2.10950 2.08449 2.08919 2.12607 1.91676 2.24036 1.92814 1.83747 1.92815 1.92412 1.92027 1.92435 -0.00061 3.13871 1.06523 -3.14094 -1.06363 -0.00116 3.12324 3.09916 -0.05962 0.00325 -3.14019 -3.09486 0.04488 -0.10930 3.00609 2.98267 -0.18513 -1.39832 0.74628 2.76494 1.40804 -2.73054 -0.71188 -0.17551 2.99431 -2.99195 0.17788 0.00346 -3.13075 3.14015 0.00593 -0.00417 3.13944 -3.14124 0.00237 -3.14063 -0.00133 3.13328 -0.01077 -1.11857 3.04168 0.96574 3.04340 0.92046 -1.15547 1.02709 -1.09585 3.11140 -3.13425 -1.00498 1.02165 -1.03056 1.09872 3.12535 1.01151 3.14079 -1.11577 -0.00131 3.13360 -3.12836 0.00655 -3.12861 0.01299 -0.00613 3.13548 -1.04755 1.04152 3.13953 3.11344 -1.08067 1.01734 1.08204 -3.11207 -1.01406 3.13148 -0.00805 -0.00174 -3.14127 0.00134 -3.14015 -3.14026 0.00143 -0.00314 3.14094 3.13636 -0.00274 0.00339 -3.14070 -3.13830 0.00080 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00006 0.00006 0.00007 0.00006 0.00003 -0.00004 -0.00008 0.00001 0.00000 -0.00007 -0.00008 0.00000 -0.00002 0.00007 0.00005 -0.00004 -0.00001 0.00002 0.00002 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.32362 2.55826 2.73010 2.33133 2.68001 2.63858 2.71935 2.76969 2.52561 1.92911 2.62397 2.55351 1.91555 2.48807 2.57317 2.89246 2.89332 2.07156 2.07114 2.06036 2.06319 2.64733 2.63048 2.89081 2.07259 2.07006 2.62152 2.64024 2.03624 2.63478 2.04600 2.06933 2.06930 2.06737 2.64565 2.04763 2.04743 2.06165 2.05586 2.06170 2.02999 1.89121 2.15940 2.23173 2.11330 2.08901 2.03404 1.93379 2.23251 2.11688 2.08172 1.98500 1.87976 1.90232 1.91108 1.91733 1.86419 1.97500 1.89003 1.86222 1.92884 1.92479 1.87933 1.85832 2.32347 2.10128 1.96400 1.90289 1.91253 1.91538 1.90846 1.85755 1.86972 2.27415 2.13929 1.87173 2.14785 2.26360 2.07027 2.18929 2.02330 2.04788 2.12238 2.11293 2.04205 2.11015 2.13099 1.93675 1.93845 1.94462 1.87869 1.88100 1.88160 2.12635 2.07168 2.08516 2.10951 2.08449 2.08918 2.12605 1.91676 2.24037 1.92815 1.83748 1.92817 1.92411 1.92025 1.92434 -0.00059 3.13873 1.06519 -3.14097 -1.06367 -0.00115 3.12325 3.09919 -0.05959 0.00324 -3.14018 -3.09489 0.04487 -0.10930 3.00612 2.98269 -0.18508 -1.39837 0.74623 2.76490 1.40810 -2.73048 -0.71181 -0.17545 2.99434 -2.99199 0.17780 0.00347 -3.13075 3.14008 0.00586 -0.00417 3.13941 -3.14116 0.00242 -3.14066 -0.00134 3.13330 -0.01075 -1.11861 3.04164 0.96570 3.04337 0.92043 -1.15551 1.02705 -1.09589 3.11135 -3.13426 -1.00499 1.02164 -1.03057 1.09870 3.12533 1.01151 3.14079 -1.11577 -0.00132 3.13359 -3.12837 0.00655 -3.12860 0.01300 -0.00612 3.13548 -1.04756 1.04152 3.13953 3.11344 -1.08067 1.01734 1.08203 -3.11208 -1.01407 3.13149 -0.00804 -0.00174 -3.14127 0.00134 -3.14015 -3.14026 0.00143 -0.00314 3.14094 3.13636 -0.00274 0.00339 -3.14070 -3.13830 0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000186 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.519569e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2296 1.3538 1.4447 1.2337 1.4182 1.3963 1.439 1.4657 1.3365 1.0208 1.3885 1.3513 1.0137 1.3166 1.3617 1.5306 1.5311 1.0962 1.096 1.0903 1.0918 1.4009 1.392 1.5298 1.0968 1.0954 1.3872 1.3972 1.0775 1.3943 1.0827 1.095 1.095 1.094 1.4 1.0836 1.0835 1.091 1.0879 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3102 108.3583 123.7245 127.8684 121.083 119.6904 116.5419 110.7983 127.9133 121.2878 119.2743 113.7325 107.7027 108.9951 109.497 109.8547 106.8096 113.1596 108.2908 106.6971 110.5139 110.2827 107.6774 106.4737 133.1253 120.3941 112.529 109.0276 109.5798 109.7429 109.3465 106.4294 107.1272 130.2993 122.5722 107.2419 123.063 129.695 118.6184 125.4356 115.927 117.3351 121.6035 121.0613 117.0009 120.9025 122.0964 110.9679 111.0653 111.4184 107.6407 107.7733 107.8077 121.8307 118.6985 119.4708 120.8657 119.4326 119.7016 121.8147 109.8222 128.363 110.4742 105.279 110.4751 110.2437 110.0232 110.2572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0352 179.8351 61.0334 -179.9623 -60.9416 -0.0665 178.9487 177.5688 -3.416 0.1863 -179.9198 -177.3223 2.5717 -6.2624 172.2362 170.8943 -10.6072 -80.1179 42.7584 158.4192 80.675 -156.4487 -40.7879 -10.0562 171.5615 -171.4259 10.1918 0.1984 -179.3788 179.9172 0.34 -0.2391 179.8764 -179.9796 0.1359 -179.9446 -0.0762 179.5237 -0.6169 -64.0892 174.2752 55.333 174.3741 52.7386 -66.2036 58.8478 -62.7877 178.2701 -179.5796 -57.5809 58.5362 -59.0466 62.9521 179.0692 57.9555 179.9542 -63.9287 -0.0753 179.5421 -179.242 0.3754 -179.2562 0.7445 -0.3511 179.6496 -60.0203 59.6749 179.8821 178.3871 -61.9177 58.2894 61.9961 -178.3087 -58.1015 179.4208 -0.4612 -0.0997 -179.9817 0.0769 -179.9174 -179.9238 0.0819 -0.18 179.9624 179.7005 -0.1571 0.1942 -179.9486 -179.8115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.5953182451 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 -0.0364842554 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.245202 0.000000 6.333698 2.261750 0.000000 2.297319 4.604777 4.173383 0.000000 2.281186 4.327427 5.054402 2.353453 0.000000 4.482068 4.181527 2.703278 2.212241 4.190375 0.000000 4.209452 2.221931 2.336948 2.385165 2.719184 2.414961 0.000000 3.425266 5.693219 6.848144 4.416347 2.501108 6.234396 4.637192 0.000000 2.824368 5.247822 6.339906 3.724976 1.465656 5.639523 4.023777 1.530619 0.000000 2.819816 5.733234 4.811493 1.418202 3.680483 2.244173 3.543986 5.576546 4.954051 0.000000 4.498589 4.898881 6.288229 4.828288 3.089641 6.220395 4.351729 1.531076 2.563855 6.080528 0.000000 4.164088 5.507388 4.078987 2.258460 4.590841 1.388544 3.542862 6.576263 5.982500 1.400909 6.823363 0.000000 3.612920 3.455443 2.777102 1.396285 2.890035 1.351261 1.316625 4.977617 4.335588 2.282165 4.984556 2.255310 0.000000 1.229611 5.025141 5.183326 1.439002 1.336503 3.614962 2.998514 3.215941 2.440701 2.519548 3.964335 3.644863 2.546980 0.000000 2.901263 7.091214 6.191340 2.578364 4.484843 3.565031 4.881422 6.115367 5.536675 1.391994 6.859964 2.423517 3.657072 3.174537 0.000000 5.245384 6.694491 4.988511 3.591380 5.941084 2.518777 4.862039 7.867980 7.305200 2.445305 8.140698 1.387248 3.610604 4.912533 2.852208 0.000000 5.516472 5.974413 7.287131 5.960299 4.493190 7.243877 5.564201 2.545417 3.923022 7.078028 1.529752 7.789117 6.123793 5.158952 7.765057 9.026496 0.000000 4.281519 8.039256 6.811639 3.768189 5.841935 4.108854 5.892683 7.474464 6.930820 2.382394 8.161562 2.742548 4.593451 4.548366 1.397154 2.430408 8.997137 0.000000 5.268313 7.876517 6.314675 4.161950 6.453888 3.716521 5.891179 8.244436 7.698120 2.775135 8.724800 2.371646 4.582176 5.257896 2.444456 1.394267 9.561531 1.400017 0.000000 5.564043 1.353755 1.233687 3.618112 4.006987 2.849368 1.361669 5.731172 5.208326 4.575275 5.167046 4.201956 2.311056 4.358584 5.960780 5.351928 6.262446 6.807704 6.560915 0.000000 7.673349 1.444721 2.655952 5.931912 5.769374 5.143778 3.559100 7.021154 6.641510 6.951691 6.080799 6.525135 4.679069 6.452193 8.334765 7.576855 7.005597 9.175117 8.852462 2.377733 0.000000 4.145432 6.606426 7.891764 5.419803 3.415104 7.304962 5.677802 1.096225 2.136569 6.536766 2.160154 7.602204 6.040655 4.130197 6.955727 8.877003 2.779942 8.319157 9.176947 6.747613 7.893954 0.000000 2.932309 6.142130 6.979818 4.141895 2.741394 6.017429 4.802108 1.096003 2.153153 5.110303 2.164550 6.173300 4.880694 2.983882 5.497817 7.380327 2.776852 6.809887 7.637851 5.967513 7.494116 1.760068 0.000000 2.574214 6.193558 7.125211 4.027977 2.083250 6.114833 4.793287 2.168220 1.090297 5.068203 3.500121 6.245932 4.888862 2.623173 5.398946 7.492522 4.708387 6.786965 7.706037 6.047422 7.602121 2.426254 2.509821 0.000000 3.806824 5.039208 6.434233 4.409792 2.063896 6.125674 4.221614 2.166425 1.091791 5.717398 2.785229 6.632497 4.786361 3.275298 6.404233 7.986506 4.213294 7.786988 8.479510 5.242199 6.351987 2.510938 3.062403 1.761728 0.000000 5.179946 4.720889 6.429083 5.401075 3.431999 6.701517 4.575918 2.154539 2.784605 6.742377 1.096769 7.431749 5.417173 4.543195 7.596432 8.788919 2.162535 8.920886 9.448028 5.246440 5.809188 2.500264 3.063820 3.754217 2.558421 0.000000 4.281144 4.025582 5.256127 4.118893 2.762101 5.264634 3.418063 2.160621 2.800013 5.374889 1.095431 5.962914 4.078924 3.538309 6.296597 7.275945 2.156477 7.540769 7.966530 4.180590 5.232265 3.064596 2.519423 3.815294 3.098655 1.755702 0.000000 3.150409 3.307813 4.187845 2.459203 1.020838 3.802196 1.881226 2.997358 2.161581 3.876213 3.084089 4.499173 2.451800 2.011884 4.919162 5.885166 4.519472 6.196836 6.603143 3.071104 4.748920 3.962196 3.359263 2.982179 2.386807 3.275456 2.504807 0.000000 2.342066 7.531888 6.910307 2.928520 4.324889 4.404782 5.313579 5.700347 5.139623 2.161193 6.646924 3.409528 4.219946 3.011180 1.077533 3.929700 7.529147 2.160241 3.421523 6.517835 8.855541 6.422856 5.040303 4.824606 6.063824 7.397417 6.244845 4.959287 0.000000 6.240080 6.836585 4.883577 4.407935 6.719318 2.844364 5.257870 8.676074 8.127354 3.424431 8.808772 2.153936 4.127626 5.797434 3.934771 1.082694 9.672056 3.422596 2.172650 5.484472 7.536319 9.716000 8.232788 8.394780 8.743813 9.415539 7.875854 6.531745 5.012289 0.000000 5.261330 6.396205 7.404188 5.780127 4.659321 7.064538 5.707720 2.809216 4.241140 6.737107 2.176729 7.464253 6.055307 5.047207 7.314467 8.615832 1.095043 8.475943 9.060010 6.475737 7.465413 3.143584 2.593437 4.917445 4.768105 3.078181 2.518004 4.785823 7.074380 9.282922 0.000000 6.025492 6.861427 8.287275 6.765112 5.093554 8.202981 6.477119 2.808003 4.236636 7.883380 2.177935 8.694898 7.037430 5.806283 8.471468 9.939290 1.095025 9.736846 10.399585 7.218355 7.885860 2.595291 3.130752 4.876016 4.439682 2.525537 3.074200 5.238654 8.121535 10.633155 1.767758 0.000000 6.368349 5.797302 7.194494 6.499341 5.152280 7.503625 5.752001 3.499667 4.737803 7.635091 2.181578 8.185902 6.443474 5.871392 8.439144 9.410898 1.094007 9.624959 10.061649 6.225541 6.646372 3.783624 3.784257 5.621287 4.893597 2.507287 2.499403 4.978902 8.311346 9.957632 1.768431 1.768803 0.000000 4.792883 9.076921 7.893823 4.690077 6.598845 5.190763 6.905665 8.072552 7.561212 3.364461 8.879224 3.826050 5.622606 5.277441 2.140113 3.405036 9.658282 1.083557 2.151002 7.865537 10.237968 8.835061 7.344437 7.290611 8.457082 9.670661 8.340293 7.058591 2.473591 4.312711 9.084244 10.331697 10.348164 0.000000 6.291814 8.819905 7.126123 5.243470 7.536588 4.638540 6.901867 9.300154 8.772257 3.858431 9.776952 3.359546 5.604988 6.333460 3.417281 2.145342 10.570092 2.153387 1.083455 7.484773 9.722138 10.222927 8.661543 8.754076 9.558777 10.515221 9.009929 7.679639 4.305675 2.502101 10.028034 11.412769 11.054984 2.469940 0.000000 8.030565 2.092864 2.658580 6.210881 6.276097 5.208997 3.925322 7.394852 7.186751 7.125668 6.356071 6.581613 4.914099 6.836935 8.509545 7.541199 7.098702 9.265257 8.849494 2.683856 1.090975 8.304930 7.759319 8.174027 7.014602 6.208182 5.436553 5.275202 9.092958 7.412649 7.457272 8.042629 6.641389 10.335838 9.669937 0.000000 8.159307 2.024633 3.712480 6.624847 6.098133 6.086745 4.245353 7.081115 6.762823 7.752228 6.040791 7.450012 5.471111 6.952673 9.114655 8.561752 6.914927 10.039174 9.803072 3.249099 1.087913 7.849686 7.678689 7.755486 6.330149 5.595449 5.330680 5.091556 9.549208 8.574330 7.510190 7.703886 6.477761 11.085705 10.704635 1.787496 0.000000 8.076034 2.092897 2.657811 6.211425 6.237750 5.214811 3.923284 7.758057 7.203221 7.128272 6.949185 6.586697 4.915409 6.848055 8.508307 7.545718 7.970536 9.264152 8.851207 2.683235 1.091004 8.641217 8.225488 8.089872 6.888296 6.667024 6.099423 5.233975 9.089390 7.418754 8.415468 8.841645 7.673643 10.332922 9.671596 1.787626 1.787667 0.000000 5.463490 3.986618 2.072450 3.176526 4.950810 1.013664 2.722586 6.953299 6.391363 3.232464 6.760112 2.164560 2.067878 4.534300 4.507831 2.920105 7.744823 4.891812 4.265976 2.642519 4.696988 8.035577 6.802276 6.951089 6.776995 7.166599 5.743290 4.405852 5.391785 2.863433 7.610431 8.745722 7.875563 5.972384 5.054209 4.658381 5.719104 4.666164 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385877 0.2298259 0.1493917 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413604510764 -989.413604511 1 9.853052916960e+02 -5.684966585506e+03 2.021676600643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12085 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.87D+02 8.89D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 3.76D+01 1.22D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 2.98D-01 7.01D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.36D-03 2.90D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.91D-06 1.11D-04. 98 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.66D-09 4.77D-06. 39 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 6.88D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 9.49D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 725 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.472 44.719 340.299 -32.601 15.601 199.702 377.836 37.886 347.747 -36.800 17.480 205.090 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29892.900S Thu Mar 17 05:59:28 2022 -19.17165 -19.11731 -19.11098 -14.39974 -14.38096 -14.34131 -14.31634 -10.33223 -10.32704 -10.31988 -10.23448 -10.23237 -10.21684 -10.20133 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11786 -1.08764 -1.05331 -1.02447 -0.95152 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69572 -0.65592 -0.64396 -0.62964 -0.60290 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50960 -0.49295 -0.48904 -0.48122 -0.46815 -0.45986 -0.45703 -0.44961 -0.44596 -0.43771 -0.43401 -0.42166 -0.41859 -0.41243 -0.38504 -0.38030 -0.37311 -0.37094 -0.36730 -0.36234 -0.34778 -0.33891 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30182 -0.28527 -0.27383 -0.25424 -0.23316 -0.04859 -0.02388 -0.00489 0.00103 0.01387 0.01668 0.02257 0.02689 0.02975 0.03158 0.03559 0.04151 0.04621 0.04997 0.05102 0.05470 0.05882 0.06377 0.06852 0.07203 0.07489 0.07655 0.07786 0.08195 0.08584 0.08722 0.09465 0.10051 0.10405 0.10742 0.11404 0.11544 0.11971 0.12138 0.12970 0.13171 0.13524 0.13665 0.14196 0.14277 0.14666 0.14907 0.15467 0.15731 0.16020 0.16403 0.16581 0.16855 0.17335 0.17519 0.17673 0.18007 0.18228 0.18407 0.19229 0.19330 0.19655 0.19789 0.20095 0.20274 0.20541 0.20880 0.20990 0.21372 0.21603 0.21700 0.22356 0.22738 0.22805 0.23232 0.23638 0.23761 0.24056 0.24635 0.24828 0.25190 0.25337 0.25887 0.26030 0.26347 0.26623 0.26858 0.26873 0.27417 0.27961 0.28545 0.28696 0.28941 0.29114 0.29438 0.29865 0.30221 0.30532 0.30957 0.31326 0.31742 0.31960 0.32214 0.32509 0.32926 0.33214 0.34000 0.34324 0.35256 0.35535 0.35699 0.35983 0.36286 0.37439 0.38215 0.39760 0.40087 0.40460 0.41439 0.41563 0.42791 0.43021 0.43684 0.44379 0.44853 0.45308 0.45822 0.46334 0.46816 0.48202 0.48691 0.49985 0.50854 0.51242 0.52174 0.52412 0.53098 0.53628 0.54001 0.54131 0.54889 0.56175 0.56417 0.57103 0.57413 0.57742 0.58290 0.59288 0.59860 0.60415 0.60892 0.61366 0.62031 0.63298 0.63587 0.64261 0.64613 0.65629 0.65792 0.66311 0.67041 0.67514 0.68395 0.69266 0.69658 0.70305 0.70933 0.71207 0.71470 0.71642 0.72229 0.72813 0.73203 0.73869 0.74527 0.75167 0.75648 0.75908 0.76814 0.76939 0.77501 0.78374 0.79882 0.80547 0.82178 0.82761 0.83784 0.84353 0.85822 0.86436 0.86933 0.88760 0.89253 0.90192 0.90293 0.91986 0.92051 0.93017 0.93317 0.94893 0.95693 0.97311 0.97836 0.98866 0.99061 1.00113 1.00439 1.01010 1.01762 1.01968 1.02989 1.03883 1.05268 1.05726 1.07264 1.07514 1.08481 1.08989 1.09081 1.10266 1.11770 1.12333 1.12708 1.14328 1.14984 1.15511 1.16178 1.16795 1.17178 1.17905 1.19554 1.20704 1.22378 1.24875 1.25978 1.27625 1.28362 1.29290 1.30200 1.31330 1.33406 1.34898 1.36770 1.37170 1.37638 1.38528 1.40214 1.41950 1.43074 1.44670 1.44993 1.47089 1.47381 1.49675 1.50877 1.51360 1.52551 1.53484 1.54260 1.55177 1.55467 1.55751 1.56317 1.56560 1.57341 1.57759 1.58193 1.59290 1.59451 1.61164 1.61920 1.62813 1.63120 1.64376 1.65651 1.66647 1.67123 1.67626 1.68482 1.68991 1.70516 1.71070 1.71421 1.71835 1.73237 1.73719 1.74530 1.74901 1.75563 1.76282 1.77289 1.78737 1.79948 1.81112 1.81841 1.83517 1.84428 1.86542 1.86732 1.87483 1.88071 1.88730 1.89196 1.89991 1.90197 1.91950 1.92352 1.93384 1.94770 1.96010 1.98123 1.99417 2.01198 2.01909 2.02968 2.03945 2.05811 2.07628 2.08965 2.10192 2.10991 2.11816 2.12585 2.13051 2.14769 2.17597 2.18517 2.19633 2.20620 2.21008 2.22219 2.23258 2.24106 2.26597 2.28062 2.30939 2.32017 2.33206 2.34394 2.37579 2.39640 2.40302 2.41295 2.42428 2.43374 2.44207 2.45812 2.46769 2.47917 2.49004 2.50046 2.51873 2.52814 2.53679 2.53916 2.54342 2.54834 2.54981 2.56921 2.58914 2.59743 2.61377 2.61766 2.62843 2.63826 2.64390 2.66516 2.67262 2.67894 2.70153 2.70479 2.71698 2.72478 2.73397 2.73575 2.74353 2.74716 2.76768 2.77423 2.78190 2.78778 2.80134 2.80959 2.81390 2.81822 2.82759 2.83100 2.84902 2.85842 2.86329 2.87119 2.88007 2.88491 2.89101 2.91030 2.91740 2.93058 2.93629 2.95180 2.95748 2.98910 2.99946 3.00100 3.01493 3.02572 3.04464 3.04873 3.06402 3.07556 3.11073 3.12286 3.20616 3.21157 3.24744 3.25820 3.30529 3.31889 3.34099 3.34508 3.36024 3.39946 3.41782 3.43888 3.46595 3.48460 3.52860 3.54696 3.56929 3.59727 3.63065 3.63778 3.67218 3.71240 3.75616 3.78667 3.79595 3.81908 3.82305 3.83379 3.85612 3.87186 3.88012 3.89416 3.89967 3.92029 3.94544 3.96930 3.98738 4.03367 4.03792 4.06403 4.10046 4.11889 4.12615 4.21779 4.22443 4.36023 4.46441 4.70644 4.78125 4.83841 4.88620 4.95460 4.97848 5.03760 5.07831 5.09464 5.17461 5.25816 5.32216 5.34432 5.43116 5.70080 5.81418 5.88186 23.62016 23.81626 23.85094 23.87467 23.88957 23.90933 23.92081 23.93758 23.95314 23.96704 23.98506 24.06263 24.09757 24.18611 35.52206 35.64007 35.69841 35.72807 49.91912 50.00236 50.03695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.478730 -0.163421 -0.426233 -0.166917 -0.233837 -0.278058 -0.611142 -0.057164 -0.323485 1.007834 -0.152629 0.386464 0.346361 0.094742 -0.539108 -0.672335 -0.619064 -0.464323 -0.234792 0.247553 -0.137545 0.152776 0.158670 0.185970 0.181736 0.147237 0.154234 0.410701 0.179565 0.167845 0.144530 0.144094 0.146579 0.170777 0.172082 0.176978 0.183660 0.176258 0.422136 -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 -0.478730 -0.163421 -0.426233 -0.166917 0.176864 0.144079 -0.611142 0.254281 0.044222 1.007834 0.148842 0.386464 0.346361 0.094742 -0.359543 -0.504490 -0.183861 -0.293546 -0.062710 0.247553 0.399351 -0.00000 -8.73120916e-02 1.04267745e+00 1.87800425e-01 3.81471621e+02 4.47193028e+01 3.40298670e+02 -3.26005482e+01 1.56006538e+01 1.99702111e+02 -5.0443 -4.5668 -0.0008 0.0003 0.0006 6.1866 18.4870 30.5537 48.6696 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 18.4345 30.5099 48.6614 56.5305 65.3937 79.0933 84.4159 96.4478 125.8053 137.1362 161.5168 185.0452 214.2061 249.4884 252.8766 263.3121 270.8691 299.3968 309.1898 324.6827 348.5049 393.1943 412.6863 416.8638 433.8584 531.0296 551.6229 569.9296 586.5294 632.0249 649.8404 698.6734 727.9289 732.3663 743.8241 752.0197 757.8889 761.5033 773.6772 793.3258 798.7486 853.5880 865.6446 866.5811 893.3724 937.1475 952.4959 954.3564 983.1973 994.0831 995.2576 1035.2939 1044.0303 1062.6703 1097.2726 1118.5384 1132.4272 1146.4726 1168.0342 1171.0440 1176.1962 1200.5133 1206.7050 1221.9896 1259.9926 1270.1429 1281.3247 1293.5596 1309.7755 1326.9364 1344.4681 1351.1126 1386.1676 1395.5683 1398.6193 1403.9208 1409.5561 1465.2094 1470.3048 1474.3970 1477.1416 1479.3235 1479.8255 1481.7883 1491.9932 1495.6880 1506.9641 1565.1376 1593.0246 1629.4773 1637.7203 1658.6649 1690.1083 3008.7624 3013.4860 3016.9961 3036.0399 3050.5574 3055.2283 3071.1898 3075.5638 3079.1516 3116.0376 3128.7103 3160.1456 3180.9400 3193.8372 3205.6733 3256.8955 3383.4315 3561.5932 4.0116 4.3798 5.1369 5.6659 6.1279 2.7855 2.4723 3.6854 3.5764 3.5663 3.5724 1.3999 3.1990 2.8285 2.1303 1.9745 5.5066 3.9214 4.1485 3.9342 6.5127 5.3329 4.6715 4.3438 3.2139 2.7003 6.2426 1.9176 1.5460 6.5219 6.1802 1.6901 4.5751 4.3658 2.8048 2.8829 1.4639 1.6609 3.9895 11.0445 2.7687 2.0187 1.9726 1.3966 4.0266 2.3618 4.9557 1.3676 1.6741 3.0353 1.2823 2.1402 2.9395 3.4725 3.9187 2.7252 1.9832 2.1482 2.2666 1.2729 1.1242 1.7804 1.4740 2.8311 1.3687 2.8341 3.2767 1.3987 2.8296 1.1125 1.2063 2.9807 4.2666 1.3360 1.4758 1.2549 5.6627 1.0716 1.1905 1.0537 1.0938 1.0682 1.0526 1.0422 2.7508 1.0908 2.8782 2.0049 4.7670 7.5250 7.9352 6.9897 9.5170 1.0583 1.0409 1.0582 1.0969 1.0299 1.0984 1.0693 1.1004 1.1014 1.1061 1.1087 1.1064 1.0880 1.0926 1.0966 1.0935 1.0821 1.0821 0.0008 0.0024 0.0072 0.0107 0.0154 0.0103 0.0104 0.0202 0.0333 0.0395 0.0549 0.0282 0.0865 0.1037 0.0803 0.0807 0.2380 0.2071 0.2337 0.2444 0.4660 0.4858 0.4688 0.4447 0.3564 0.4486 1.1192 0.3670 0.3134 1.5350 1.5377 0.4861 1.4283 1.3796 0.9143 0.9606 0.4954 0.5675 1.4070 4.0954 1.0408 0.8666 0.8709 0.6179 1.8934 1.2221 2.6490 0.7339 0.9535 1.7672 0.7484 1.3516 1.8877 2.3104 2.7799 2.0088 1.4984 1.6636 1.8219 1.0285 0.9163 1.5119 1.2646 2.4908 1.2803 2.6938 3.1697 1.3790 2.8600 1.1541 1.2847 3.2060 4.8302 1.5330 1.7009 1.4573 6.6289 1.3554 1.5163 1.3496 1.4062 1.3773 1.3581 1.3482 3.6078 1.4378 3.8510 2.8936 7.1276 11.7720 12.5397 11.3298 16.0169 5.6446 5.5693 5.6751 5.9569 5.6470 6.0407 5.9426 6.1326 6.1529 6.3276 6.3941 6.5097 6.4864 6.5664 6.6396 6.8338 7.2985 8.0877 0.6956 1.4114 1.8380 10.2323 3.4382 0.7963 0.1189 0.4738 6.2583 7.3338 6.3227 0.2262 4.1994 6.8181 0.9696 6.2209 6.1333 4.7408 14.0828 39.3177 0.8997 23.5987 15.8455 16.2740 4.4761 12.1581 0.7594 89.2557 88.1540 23.7761 24.3949 142.4739 19.1232 38.0001 0.8579 17.0425 143.4926 71.2539 1.2623 68.9927 24.0683 28.1959 4.0007 0.1648 0.3069 5.4166 47.7465 5.1099 17.1407 12.3821 0.0461 37.9449 24.8448 99.8501 101.6952 570.0759 59.3056 529.5869 253.3775 1.1325 8.3772 125.2781 130.1748 401.4374 72.5280 496.5655 376.8713 82.5872 398.6772 2.3081 17.3666 98.4119 412.6933 30.8199 16.1284 6.0315 72.0077 3.2446 128.2108 21.6748 69.9553 3.3076 18.9082 15.3176 167.7190 15.9451 22.7541 1100.1151 1567.9622 458.6850 421.3583 105.3172 1035.4053 38.5540 24.6374 97.8032 4.8029 43.9190 18.6039 38.6678 201.7253 75.0750 34.6045 29.5688 19.3819 3.1408 12.9619 4.7449 2.1074 627.5450 358.7613 -0.04 -0.03 0.09 0.03 -0.08 0.07 0.03 -0.04 0.04 -0.03 -0.02 0.02 -0.04 -0.05 0.02 -0.01 -0.00 -0.01 -0.00 -0.05 0.03 0.04 0.05 0.03 -0.05 -0.06 0.03 -0.04 0.00 -0.01 0.09 0.12 -0.12 -0.03 0.01 -0.03 -0.01 -0.03 0.01 -0.04 -0.04 0.05 -0.06 0.01 -0.03 -0.03 0.03 -0.07 0.19 0.23 -0.13 -0.06 0.04 -0.06 -0.05 0.05 -0.08 0.02 -0.05 0.04 0.06 -0.09 0.09 0.03 0.03 0.05 0.08 0.11 0.12 -0.07 -0.11 0.13 -0.09 -0.11 -0.05 0.03 0.07 -0.21 0.10 0.13 -0.13 -0.04 -0.05 -0.00 -0.06 0.01 -0.01 -0.03 0.04 -0.08 0.25 0.28 -0.04 0.19 0.22 -0.13 0.22 0.28 -0.24 -0.08 0.05 -0.08 -0.06 0.07 -0.11 0.05 -0.09 0.09 0.06 -0.11 0.11 0.08 -0.07 0.09 -0.00 -0.00 -0.02 -0.02 -0.01 -0.09 0.04 -0.05 -0.05 0.08 -0.05 0.10 -0.01 -0.01 -0.10 -0.02 -0.02 -0.11 0.03 -0.03 0.03 0.01 -0.02 -0.09 -0.04 0.07 0.05 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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 CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.5953182451 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 -0.0364842554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245202 0.000000 6.333698 2.261750 0.000000 2.297319 4.604777 4.173383 0.000000 2.281186 4.327427 5.054402 2.353453 0.000000 4.482068 4.181527 2.703278 2.212241 4.190375 0.000000 4.209452 2.221931 2.336948 2.385165 2.719184 2.414961 0.000000 3.425266 5.693219 6.848144 4.416347 2.501108 6.234396 4.637192 0.000000 2.824368 5.247822 6.339906 3.724976 1.465656 5.639523 4.023777 1.530619 0.000000 2.819816 5.733234 4.811493 1.418202 3.680483 2.244173 3.543986 5.576546 4.954051 0.000000 4.498589 4.898881 6.288229 4.828288 3.089641 6.220395 4.351729 1.531076 2.563855 6.080528 0.000000 4.164088 5.507388 4.078987 2.258460 4.590841 1.388544 3.542862 6.576263 5.982500 1.400909 6.823363 0.000000 3.612920 3.455443 2.777102 1.396285 2.890035 1.351261 1.316625 4.977617 4.335588 2.282165 4.984556 2.255310 0.000000 1.229611 5.025141 5.183326 1.439002 1.336503 3.614962 2.998514 3.215941 2.440701 2.519548 3.964335 3.644863 2.546980 0.000000 2.901263 7.091214 6.191340 2.578364 4.484843 3.565031 4.881422 6.115367 5.536675 1.391994 6.859964 2.423517 3.657072 3.174537 0.000000 5.245384 6.694491 4.988511 3.591380 5.941084 2.518777 4.862039 7.867980 7.305200 2.445305 8.140698 1.387248 3.610604 4.912533 2.852208 0.000000 5.516472 5.974413 7.287131 5.960299 4.493190 7.243877 5.564201 2.545417 3.923022 7.078028 1.529752 7.789117 6.123793 5.158952 7.765057 9.026496 0.000000 4.281519 8.039256 6.811639 3.768189 5.841935 4.108854 5.892683 7.474464 6.930820 2.382394 8.161562 2.742548 4.593451 4.548366 1.397154 2.430408 8.997137 0.000000 5.268313 7.876517 6.314675 4.161950 6.453888 3.716521 5.891179 8.244436 7.698120 2.775135 8.724800 2.371646 4.582176 5.257896 2.444456 1.394267 9.561531 1.400017 0.000000 5.564043 1.353755 1.233687 3.618112 4.006987 2.849368 1.361669 5.731172 5.208326 4.575275 5.167046 4.201956 2.311056 4.358584 5.960780 5.351928 6.262446 6.807704 6.560915 0.000000 7.673349 1.444721 2.655952 5.931912 5.769374 5.143778 3.559100 7.021154 6.641510 6.951691 6.080799 6.525135 4.679069 6.452193 8.334765 7.576855 7.005597 9.175117 8.852462 2.377733 0.000000 4.145432 6.606426 7.891764 5.419803 3.415104 7.304962 5.677802 1.096225 2.136569 6.536766 2.160154 7.602204 6.040655 4.130197 6.955727 8.877003 2.779942 8.319157 9.176947 6.747613 7.893954 0.000000 2.932309 6.142130 6.979818 4.141895 2.741394 6.017429 4.802108 1.096003 2.153153 5.110303 2.164550 6.173300 4.880694 2.983882 5.497817 7.380327 2.776852 6.809887 7.637851 5.967513 7.494116 1.760068 0.000000 2.574214 6.193558 7.125211 4.027977 2.083250 6.114833 4.793287 2.168220 1.090297 5.068203 3.500121 6.245932 4.888862 2.623173 5.398946 7.492522 4.708387 6.786965 7.706037 6.047422 7.602121 2.426254 2.509821 0.000000 3.806824 5.039208 6.434233 4.409792 2.063896 6.125674 4.221614 2.166425 1.091791 5.717398 2.785229 6.632497 4.786361 3.275298 6.404233 7.986506 4.213294 7.786988 8.479510 5.242199 6.351987 2.510938 3.062403 1.761728 0.000000 5.179946 4.720889 6.429083 5.401075 3.431999 6.701517 4.575918 2.154539 2.784605 6.742377 1.096769 7.431749 5.417173 4.543195 7.596432 8.788919 2.162535 8.920886 9.448028 5.246440 5.809188 2.500264 3.063820 3.754217 2.558421 0.000000 4.281144 4.025582 5.256127 4.118893 2.762101 5.264634 3.418063 2.160621 2.800013 5.374889 1.095431 5.962914 4.078924 3.538309 6.296597 7.275945 2.156477 7.540769 7.966530 4.180590 5.232265 3.064596 2.519423 3.815294 3.098655 1.755702 0.000000 3.150409 3.307813 4.187845 2.459203 1.020838 3.802196 1.881226 2.997358 2.161581 3.876213 3.084089 4.499173 2.451800 2.011884 4.919162 5.885166 4.519472 6.196836 6.603143 3.071104 4.748920 3.962196 3.359263 2.982179 2.386807 3.275456 2.504807 0.000000 2.342066 7.531888 6.910307 2.928520 4.324889 4.404782 5.313579 5.700347 5.139623 2.161193 6.646924 3.409528 4.219946 3.011180 1.077533 3.929700 7.529147 2.160241 3.421523 6.517835 8.855541 6.422856 5.040303 4.824606 6.063824 7.397417 6.244845 4.959287 0.000000 6.240080 6.836585 4.883577 4.407935 6.719318 2.844364 5.257870 8.676074 8.127354 3.424431 8.808772 2.153936 4.127626 5.797434 3.934771 1.082694 9.672056 3.422596 2.172650 5.484472 7.536319 9.716000 8.232788 8.394780 8.743813 9.415539 7.875854 6.531745 5.012289 0.000000 5.261330 6.396205 7.404188 5.780127 4.659321 7.064538 5.707720 2.809216 4.241140 6.737107 2.176729 7.464253 6.055307 5.047207 7.314467 8.615832 1.095043 8.475943 9.060010 6.475737 7.465413 3.143584 2.593437 4.917445 4.768105 3.078181 2.518004 4.785823 7.074380 9.282922 0.000000 6.025492 6.861427 8.287275 6.765112 5.093554 8.202981 6.477119 2.808003 4.236636 7.883380 2.177935 8.694898 7.037430 5.806283 8.471468 9.939290 1.095025 9.736846 10.399585 7.218355 7.885860 2.595291 3.130752 4.876016 4.439682 2.525537 3.074200 5.238654 8.121535 10.633155 1.767758 0.000000 6.368349 5.797302 7.194494 6.499341 5.152280 7.503625 5.752001 3.499667 4.737803 7.635091 2.181578 8.185902 6.443474 5.871392 8.439144 9.410898 1.094007 9.624959 10.061649 6.225541 6.646372 3.783624 3.784257 5.621287 4.893597 2.507287 2.499403 4.978902 8.311346 9.957632 1.768431 1.768803 0.000000 4.792883 9.076921 7.893823 4.690077 6.598845 5.190763 6.905665 8.072552 7.561212 3.364461 8.879224 3.826050 5.622606 5.277441 2.140113 3.405036 9.658282 1.083557 2.151002 7.865537 10.237968 8.835061 7.344437 7.290611 8.457082 9.670661 8.340293 7.058591 2.473591 4.312711 9.084244 10.331697 10.348164 0.000000 6.291814 8.819905 7.126123 5.243470 7.536588 4.638540 6.901867 9.300154 8.772257 3.858431 9.776952 3.359546 5.604988 6.333460 3.417281 2.145342 10.570092 2.153387 1.083455 7.484773 9.722138 10.222927 8.661543 8.754076 9.558777 10.515221 9.009929 7.679639 4.305675 2.502101 10.028034 11.412769 11.054984 2.469940 0.000000 8.030565 2.092864 2.658580 6.210881 6.276097 5.208997 3.925322 7.394852 7.186751 7.125668 6.356071 6.581613 4.914099 6.836935 8.509545 7.541199 7.098702 9.265257 8.849494 2.683856 1.090975 8.304930 7.759319 8.174027 7.014602 6.208182 5.436553 5.275202 9.092958 7.412649 7.457272 8.042629 6.641389 10.335838 9.669937 0.000000 8.159307 2.024633 3.712480 6.624847 6.098133 6.086745 4.245353 7.081115 6.762823 7.752228 6.040791 7.450012 5.471111 6.952673 9.114655 8.561752 6.914927 10.039174 9.803072 3.249099 1.087913 7.849686 7.678689 7.755486 6.330149 5.595449 5.330680 5.091556 9.549208 8.574330 7.510190 7.703886 6.477761 11.085705 10.704635 1.787496 0.000000 8.076034 2.092897 2.657811 6.211425 6.237750 5.214811 3.923284 7.758057 7.203221 7.128272 6.949185 6.586697 4.915409 6.848055 8.508307 7.545718 7.970536 9.264152 8.851207 2.683235 1.091004 8.641217 8.225488 8.089872 6.888296 6.667024 6.099423 5.233975 9.089390 7.418754 8.415468 8.841645 7.673643 10.332922 9.671596 1.787626 1.787667 0.000000 5.463490 3.986618 2.072450 3.176526 4.950810 1.013664 2.722586 6.953299 6.391363 3.232464 6.760112 2.164560 2.067878 4.534300 4.507831 2.920105 7.744823 4.891812 4.265976 2.642519 4.696988 8.035577 6.802276 6.951089 6.776995 7.166599 5.743290 4.405852 5.391785 2.863433 7.610431 8.745722 7.875563 5.972384 5.054209 4.658381 5.719104 4.666164 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385877 0.2298259 0.1493917 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413604510754 -989.413604511 1 9.853053011777e+02 -5.684966595935e+03 2.021676601590e+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. PT266.700S Thu Mar 17 06:00:03 2022 -19.17166 -19.11731 -19.11098 -14.39974 -14.38096 -14.34131 -14.31634 -10.33223 -10.32704 -10.31988 -10.23448 -10.23237 -10.21684 -10.20133 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11786 -1.08764 -1.05331 -1.02447 -0.95152 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69572 -0.65592 -0.64396 -0.62964 -0.60290 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50960 -0.49295 -0.48904 -0.48122 -0.46815 -0.45986 -0.45703 -0.44961 -0.44596 -0.43771 -0.43401 -0.42166 -0.41859 -0.41243 -0.38504 -0.38030 -0.37311 -0.37094 -0.36730 -0.36234 -0.34778 -0.33891 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30182 -0.28527 -0.27383 -0.25424 -0.23316 -0.04859 -0.02388 -0.00489 0.00103 0.01387 0.01668 0.02257 0.02689 0.02975 0.03158 0.03559 0.04151 0.04621 0.04997 0.05102 0.05470 0.05882 0.06377 0.06852 0.07203 0.07489 0.07655 0.07786 0.08195 0.08584 0.08722 0.09465 0.10051 0.10405 0.10742 0.11404 0.11544 0.11971 0.12138 0.12970 0.13171 0.13524 0.13665 0.14196 0.14277 0.14666 0.14907 0.15467 0.15731 0.16020 0.16403 0.16581 0.16855 0.17335 0.17519 0.17673 0.18007 0.18228 0.18407 0.19229 0.19330 0.19655 0.19789 0.20095 0.20274 0.20541 0.20880 0.20990 0.21372 0.21603 0.21700 0.22356 0.22738 0.22805 0.23232 0.23638 0.23761 0.24056 0.24635 0.24828 0.25190 0.25337 0.25887 0.26030 0.26347 0.26623 0.26858 0.26873 0.27417 0.27961 0.28545 0.28696 0.28941 0.29114 0.29438 0.29865 0.30221 0.30532 0.30957 0.31326 0.31742 0.31960 0.32214 0.32509 0.32926 0.33214 0.34000 0.34324 0.35256 0.35535 0.35699 0.35983 0.36286 0.37439 0.38215 0.39760 0.40087 0.40460 0.41439 0.41563 0.42791 0.43021 0.43684 0.44379 0.44853 0.45308 0.45822 0.46334 0.46816 0.48202 0.48691 0.49985 0.50854 0.51242 0.52174 0.52412 0.53098 0.53628 0.54001 0.54131 0.54889 0.56175 0.56417 0.57103 0.57413 0.57742 0.58290 0.59288 0.59860 0.60415 0.60892 0.61366 0.62031 0.63298 0.63587 0.64261 0.64613 0.65629 0.65792 0.66311 0.67041 0.67514 0.68395 0.69266 0.69658 0.70305 0.70933 0.71207 0.71470 0.71642 0.72229 0.72813 0.73203 0.73869 0.74527 0.75167 0.75648 0.75908 0.76814 0.76939 0.77501 0.78374 0.79882 0.80547 0.82178 0.82761 0.83784 0.84353 0.85822 0.86436 0.86933 0.88760 0.89253 0.90192 0.90293 0.91986 0.92051 0.93017 0.93317 0.94893 0.95693 0.97311 0.97836 0.98866 0.99061 1.00113 1.00439 1.01010 1.01762 1.01968 1.02989 1.03883 1.05268 1.05726 1.07264 1.07514 1.08481 1.08989 1.09081 1.10266 1.11770 1.12333 1.12708 1.14328 1.14984 1.15511 1.16178 1.16795 1.17178 1.17905 1.19554 1.20704 1.22378 1.24875 1.25978 1.27625 1.28362 1.29290 1.30200 1.31330 1.33406 1.34898 1.36770 1.37170 1.37638 1.38528 1.40214 1.41950 1.43074 1.44670 1.44993 1.47089 1.47381 1.49675 1.50877 1.51360 1.52551 1.53484 1.54260 1.55177 1.55467 1.55751 1.56317 1.56560 1.57341 1.57759 1.58193 1.59290 1.59451 1.61164 1.61920 1.62813 1.63120 1.64376 1.65651 1.66647 1.67123 1.67626 1.68482 1.68991 1.70516 1.71070 1.71421 1.71835 1.73237 1.73719 1.74530 1.74901 1.75563 1.76282 1.77289 1.78737 1.79948 1.81112 1.81841 1.83517 1.84428 1.86542 1.86732 1.87483 1.88071 1.88730 1.89196 1.89991 1.90197 1.91950 1.92352 1.93384 1.94770 1.96010 1.98123 1.99417 2.01198 2.01909 2.02968 2.03945 2.05811 2.07628 2.08965 2.10192 2.10991 2.11816 2.12585 2.13051 2.14769 2.17597 2.18517 2.19633 2.20620 2.21008 2.22219 2.23258 2.24106 2.26597 2.28062 2.30939 2.32017 2.33206 2.34394 2.37579 2.39640 2.40302 2.41295 2.42428 2.43374 2.44207 2.45812 2.46769 2.47917 2.49004 2.50046 2.51873 2.52814 2.53679 2.53916 2.54342 2.54834 2.54981 2.56921 2.58914 2.59743 2.61377 2.61766 2.62843 2.63826 2.64390 2.66516 2.67262 2.67894 2.70153 2.70479 2.71698 2.72478 2.73397 2.73575 2.74353 2.74716 2.76768 2.77423 2.78190 2.78778 2.80134 2.80959 2.81390 2.81822 2.82759 2.83100 2.84902 2.85842 2.86329 2.87119 2.88007 2.88491 2.89101 2.91030 2.91740 2.93058 2.93629 2.95180 2.95748 2.98910 2.99946 3.00100 3.01493 3.02572 3.04464 3.04873 3.06402 3.07556 3.11073 3.12286 3.20616 3.21157 3.24744 3.25820 3.30529 3.31889 3.34099 3.34508 3.36024 3.39946 3.41782 3.43888 3.46595 3.48460 3.52860 3.54696 3.56929 3.59727 3.63065 3.63778 3.67218 3.71240 3.75616 3.78667 3.79595 3.81908 3.82305 3.83379 3.85612 3.87186 3.88012 3.89416 3.89967 3.92029 3.94544 3.96930 3.98738 4.03367 4.03792 4.06403 4.10046 4.11889 4.12615 4.21779 4.22443 4.36023 4.46441 4.70644 4.78125 4.83841 4.88620 4.95460 4.97848 5.03760 5.07831 5.09464 5.17461 5.25816 5.32216 5.34432 5.43116 5.70080 5.81418 5.88186 23.62016 23.81626 23.85094 23.87467 23.88957 23.90933 23.92081 23.93758 23.95314 23.96704 23.98506 24.06263 24.09757 24.18611 35.52206 35.64008 35.69841 35.72807 49.91912 50.00236 50.03695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.478731 -0.163422 -0.426233 -0.166918 -0.233836 -0.278059 -0.611141 -0.057164 -0.323485 1.007835 -0.152629 0.386464 0.346362 0.094744 -0.539107 -0.672335 -0.619065 -0.464323 -0.234792 0.247554 -0.137546 0.152776 0.158670 0.185970 0.181736 0.147237 0.154234 0.410701 0.179564 0.167845 0.144531 0.144094 0.146579 0.170777 0.172082 0.176978 0.183661 0.176258 0.422137 -0.00000 -0.2219 2.6502 0.4773 2.7020 -99.1779 -128.7289 -126.5073 -2.1368 -6.1526 0.3325 18.9602 -10.5909 -8.3693 -2.1368 -6.1526 0.3325 -40.7723 72.2004 -10.5296 43.1202 21.6565 7.8945 16.8794 12.0723 -5.2263 1.9165 -5188.9040 -3535.5911 -598.6904 75.3604 -175.7933 228.2286 -34.6624 -10.4573 19.0266 -1286.4784 -1103.9147 -690.3144 55.7255 -41.1141 -4.0512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4136045 RMSD=9.077e-09 Dipole=0.0003289,1.0394905,0.2225365 Quadrupole=14.0285064,-7.4205424,-6.607964,-3.5099587,-3.5956772,0.458177 PG=C01 [X(C14H18N4O3)] 0 -0.488871445 -2.6136004024 -0.7712389489 0 2.5559828638 2.8040973109 -0.1548244182 0 0.4788732999 3.544952414 0.3474314708 0 -0.7757083815 -0.3654140494 -0.3956601919 0 1.3037710824 -1.2353262347 -1.0722379333 0 -1.4472729712 1.6530708696 0.2115708496 0 0.8993438018 1.3268699827 -0.2564242708 0 2.8297496751 -2.8793971517 0.0340908617 0 2.2739997361 -2.31488755 -1.2755908261 0 -2.1764070608 -0.4321988568 -0.1838117993 0 3.6420144253 -1.8668672258 0.8460042327 0 -2.5821508886 0.8531168408 0.1981315441 0 -0.3548075916 0.9420337377 -0.1445930209 0 0.0332136404 -1.5004720961 -0.7534542195 0 -3.1088347974 -1.4589286912 -0.302352357 0 -3.9038076448 1.1659590226 0.4806390026 0 4.1924538184 -2.4622878916 2.1431671994 0 -4.4418847423 -1.1507909293 -0.01938735 0 -4.8363499831 0.1356816424 0.3671791937 0 1.2244845901 2.6223121618 0.0086354683 0 3.0548121431 4.1379368359 0.0886119869 0 3.4617687361 -3.7396593541 -0.2153274472 0 1.9992389135 -3.2610284881 0.6389308454 0 1.7933545319 -3.1018261058 -1.8573600714 0 3.0817706743 -1.9005519729 -1.8820887183 0 4.4689063058 -1.4947620184 0.2290028762 0 3.0165015969 -0.9990546061 1.0818115805 0 1.6336880766 -0.2881863402 -0.8819990706 0 -2.819157658 -2.4531804364 -0.6000571429 0 -4.1874710933 2.1690142706 0.773286065 0 3.3806118076 -2.8147249062 2.788008767 0 4.8473316555 -3.3155355106 1.9377792379 0 4.7708824808 -1.7247734615 2.7073876518 0 -5.1860621992 -1.9338958288 -0.1033092655 0 -5.8797473254 0.3362407577 0.5792472165 0 2.8617459153 4.4351578937 1.1204122908 0 4.1260200496 4.0809072585 -0.0925425326 0 2.5929843606 4.8492660707 -0.597693912 0 -1.3821666921 2.63798647 0.4422595746 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 CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.5953182451 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 -0.0364842554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245202 0.000000 6.333698 2.261750 0.000000 2.297319 4.604777 4.173383 0.000000 2.281186 4.327427 5.054402 2.353453 0.000000 4.482068 4.181527 2.703278 2.212241 4.190375 0.000000 4.209452 2.221931 2.336948 2.385165 2.719184 2.414961 0.000000 3.425266 5.693219 6.848144 4.416347 2.501108 6.234396 4.637192 0.000000 2.824368 5.247822 6.339906 3.724976 1.465656 5.639523 4.023777 1.530619 0.000000 2.819816 5.733234 4.811493 1.418202 3.680483 2.244173 3.543986 5.576546 4.954051 0.000000 4.498589 4.898881 6.288229 4.828288 3.089641 6.220395 4.351729 1.531076 2.563855 6.080528 0.000000 4.164088 5.507388 4.078987 2.258460 4.590841 1.388544 3.542862 6.576263 5.982500 1.400909 6.823363 0.000000 3.612920 3.455443 2.777102 1.396285 2.890035 1.351261 1.316625 4.977617 4.335588 2.282165 4.984556 2.255310 0.000000 1.229611 5.025141 5.183326 1.439002 1.336503 3.614962 2.998514 3.215941 2.440701 2.519548 3.964335 3.644863 2.546980 0.000000 2.901263 7.091214 6.191340 2.578364 4.484843 3.565031 4.881422 6.115367 5.536675 1.391994 6.859964 2.423517 3.657072 3.174537 0.000000 5.245384 6.694491 4.988511 3.591380 5.941084 2.518777 4.862039 7.867980 7.305200 2.445305 8.140698 1.387248 3.610604 4.912533 2.852208 0.000000 5.516472 5.974413 7.287131 5.960299 4.493190 7.243877 5.564201 2.545417 3.923022 7.078028 1.529752 7.789117 6.123793 5.158952 7.765057 9.026496 0.000000 4.281519 8.039256 6.811639 3.768189 5.841935 4.108854 5.892683 7.474464 6.930820 2.382394 8.161562 2.742548 4.593451 4.548366 1.397154 2.430408 8.997137 0.000000 5.268313 7.876517 6.314675 4.161950 6.453888 3.716521 5.891179 8.244436 7.698120 2.775135 8.724800 2.371646 4.582176 5.257896 2.444456 1.394267 9.561531 1.400017 0.000000 5.564043 1.353755 1.233687 3.618112 4.006987 2.849368 1.361669 5.731172 5.208326 4.575275 5.167046 4.201956 2.311056 4.358584 5.960780 5.351928 6.262446 6.807704 6.560915 0.000000 7.673349 1.444721 2.655952 5.931912 5.769374 5.143778 3.559100 7.021154 6.641510 6.951691 6.080799 6.525135 4.679069 6.452193 8.334765 7.576855 7.005597 9.175117 8.852462 2.377733 0.000000 4.145432 6.606426 7.891764 5.419803 3.415104 7.304962 5.677802 1.096225 2.136569 6.536766 2.160154 7.602204 6.040655 4.130197 6.955727 8.877003 2.779942 8.319157 9.176947 6.747613 7.893954 0.000000 2.932309 6.142130 6.979818 4.141895 2.741394 6.017429 4.802108 1.096003 2.153153 5.110303 2.164550 6.173300 4.880694 2.983882 5.497817 7.380327 2.776852 6.809887 7.637851 5.967513 7.494116 1.760068 0.000000 2.574214 6.193558 7.125211 4.027977 2.083250 6.114833 4.793287 2.168220 1.090297 5.068203 3.500121 6.245932 4.888862 2.623173 5.398946 7.492522 4.708387 6.786965 7.706037 6.047422 7.602121 2.426254 2.509821 0.000000 3.806824 5.039208 6.434233 4.409792 2.063896 6.125674 4.221614 2.166425 1.091791 5.717398 2.785229 6.632497 4.786361 3.275298 6.404233 7.986506 4.213294 7.786988 8.479510 5.242199 6.351987 2.510938 3.062403 1.761728 0.000000 5.179946 4.720889 6.429083 5.401075 3.431999 6.701517 4.575918 2.154539 2.784605 6.742377 1.096769 7.431749 5.417173 4.543195 7.596432 8.788919 2.162535 8.920886 9.448028 5.246440 5.809188 2.500264 3.063820 3.754217 2.558421 0.000000 4.281144 4.025582 5.256127 4.118893 2.762101 5.264634 3.418063 2.160621 2.800013 5.374889 1.095431 5.962914 4.078924 3.538309 6.296597 7.275945 2.156477 7.540769 7.966530 4.180590 5.232265 3.064596 2.519423 3.815294 3.098655 1.755702 0.000000 3.150409 3.307813 4.187845 2.459203 1.020838 3.802196 1.881226 2.997358 2.161581 3.876213 3.084089 4.499173 2.451800 2.011884 4.919162 5.885166 4.519472 6.196836 6.603143 3.071104 4.748920 3.962196 3.359263 2.982179 2.386807 3.275456 2.504807 0.000000 2.342066 7.531888 6.910307 2.928520 4.324889 4.404782 5.313579 5.700347 5.139623 2.161193 6.646924 3.409528 4.219946 3.011180 1.077533 3.929700 7.529147 2.160241 3.421523 6.517835 8.855541 6.422856 5.040303 4.824606 6.063824 7.397417 6.244845 4.959287 0.000000 6.240080 6.836585 4.883577 4.407935 6.719318 2.844364 5.257870 8.676074 8.127354 3.424431 8.808772 2.153936 4.127626 5.797434 3.934771 1.082694 9.672056 3.422596 2.172650 5.484472 7.536319 9.716000 8.232788 8.394780 8.743813 9.415539 7.875854 6.531745 5.012289 0.000000 5.261330 6.396205 7.404188 5.780127 4.659321 7.064538 5.707720 2.809216 4.241140 6.737107 2.176729 7.464253 6.055307 5.047207 7.314467 8.615832 1.095043 8.475943 9.060010 6.475737 7.465413 3.143584 2.593437 4.917445 4.768105 3.078181 2.518004 4.785823 7.074380 9.282922 0.000000 6.025492 6.861427 8.287275 6.765112 5.093554 8.202981 6.477119 2.808003 4.236636 7.883380 2.177935 8.694898 7.037430 5.806283 8.471468 9.939290 1.095025 9.736846 10.399585 7.218355 7.885860 2.595291 3.130752 4.876016 4.439682 2.525537 3.074200 5.238654 8.121535 10.633155 1.767758 0.000000 6.368349 5.797302 7.194494 6.499341 5.152280 7.503625 5.752001 3.499667 4.737803 7.635091 2.181578 8.185902 6.443474 5.871392 8.439144 9.410898 1.094007 9.624959 10.061649 6.225541 6.646372 3.783624 3.784257 5.621287 4.893597 2.507287 2.499403 4.978902 8.311346 9.957632 1.768431 1.768803 0.000000 4.792883 9.076921 7.893823 4.690077 6.598845 5.190763 6.905665 8.072552 7.561212 3.364461 8.879224 3.826050 5.622606 5.277441 2.140113 3.405036 9.658282 1.083557 2.151002 7.865537 10.237968 8.835061 7.344437 7.290611 8.457082 9.670661 8.340293 7.058591 2.473591 4.312711 9.084244 10.331697 10.348164 0.000000 6.291814 8.819905 7.126123 5.243470 7.536588 4.638540 6.901867 9.300154 8.772257 3.858431 9.776952 3.359546 5.604988 6.333460 3.417281 2.145342 10.570092 2.153387 1.083455 7.484773 9.722138 10.222927 8.661543 8.754076 9.558777 10.515221 9.009929 7.679639 4.305675 2.502101 10.028034 11.412769 11.054984 2.469940 0.000000 8.030565 2.092864 2.658580 6.210881 6.276097 5.208997 3.925322 7.394852 7.186751 7.125668 6.356071 6.581613 4.914099 6.836935 8.509545 7.541199 7.098702 9.265257 8.849494 2.683856 1.090975 8.304930 7.759319 8.174027 7.014602 6.208182 5.436553 5.275202 9.092958 7.412649 7.457272 8.042629 6.641389 10.335838 9.669937 0.000000 8.159307 2.024633 3.712480 6.624847 6.098133 6.086745 4.245353 7.081115 6.762823 7.752228 6.040791 7.450012 5.471111 6.952673 9.114655 8.561752 6.914927 10.039174 9.803072 3.249099 1.087913 7.849686 7.678689 7.755486 6.330149 5.595449 5.330680 5.091556 9.549208 8.574330 7.510190 7.703886 6.477761 11.085705 10.704635 1.787496 0.000000 8.076034 2.092897 2.657811 6.211425 6.237750 5.214811 3.923284 7.758057 7.203221 7.128272 6.949185 6.586697 4.915409 6.848055 8.508307 7.545718 7.970536 9.264152 8.851207 2.683235 1.091004 8.641217 8.225488 8.089872 6.888296 6.667024 6.099423 5.233975 9.089390 7.418754 8.415468 8.841645 7.673643 10.332922 9.671596 1.787626 1.787667 0.000000 5.463490 3.986618 2.072450 3.176526 4.950810 1.013664 2.722586 6.953299 6.391363 3.232464 6.760112 2.164560 2.067878 4.534300 4.507831 2.920105 7.744823 4.891812 4.265976 2.642519 4.696988 8.035577 6.802276 6.951089 6.776995 7.166599 5.743290 4.405852 5.391785 2.863433 7.610431 8.745722 7.875563 5.972384 5.054209 4.658381 5.719104 4.666164 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385877 0.2298259 0.1493917 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413604510755 -989.413604511 1 9.853053011777e+02 -5.684966595935e+03 2.021676601590e+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 4.4396 279.27 0.4976 0.000 77 78 0.69172 -989.250453556 2 Singlet-A 4.8481 255.74 0.0137 0.000 76 78 0.49920 77 79 0.47198 3 Singlet-A 5.1065 242.80 0.2006 0.000 74 78 -0.19306 75 78 0.16675 76 78 0.43144 76 80 0.17032 77 79 -0.41735 77 80 -0.18211 4 Singlet-A 5.1932 238.74 0.0287 0.000 74 78 0.62511 74 80 0.11602 75 78 -0.16229 76 78 0.15945 77 79 -0.14072 5 Singlet-A 5.5127 224.91 0.0123 0.000 74 78 0.20416 75 78 0.64293 76 79 -0.11496 6 Singlet-A 5.5576 223.09 0.2982 0.000 76 79 0.44219 77 79 -0.18049 77 80 0.49285 7 Singlet-A 5.6404 219.82 0.0023 0.000 77 81 0.68375 8 Singlet-A 5.8861 210.64 0.0058 0.000 72 78 0.12197 73 78 0.57018 73 79 0.22853 75 79 -0.17303 76 79 -0.16384 77 80 0.13033 9 Singlet-A 5.9936 206.86 0.3581 0.000 72 78 -0.17471 73 78 0.24778 75 78 0.12561 76 78 -0.11012 76 79 0.43093 77 80 -0.39016 10 Singlet-A 6.0808 203.90 0.0094 0.000 77 82 0.66559 77 83 -0.12502 77 84 -0.11166 PT13371.100S Thu 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0.11971 0.12138 0.12970 0.13171 0.13524 0.13665 0.14196 0.14277 0.14666 0.14907 0.15467 0.15731 0.16020 0.16403 0.16581 0.16855 0.17335 0.17519 0.17673 0.18007 0.18228 0.18407 0.19229 0.19330 0.19655 0.19789 0.20095 0.20274 0.20541 0.20880 0.20990 0.21372 0.21603 0.21700 0.22356 0.22738 0.22805 0.23232 0.23638 0.23761 0.24056 0.24635 0.24828 0.25190 0.25337 0.25887 0.26030 0.26347 0.26623 0.26858 0.26873 0.27417 0.27961 0.28545 0.28696 0.28941 0.29114 0.29438 0.29865 0.30221 0.30532 0.30957 0.31326 0.31742 0.31960 0.32214 0.32509 0.32926 0.33214 0.34000 0.34324 0.35256 0.35535 0.35699 0.35983 0.36286 0.37439 0.38215 0.39760 0.40087 0.40460 0.41439 0.41563 0.42791 0.43021 0.43684 0.44379 0.44853 0.45308 0.45822 0.46334 0.46816 0.48202 0.48691 0.49985 0.50854 0.51242 0.52174 0.52412 0.53098 0.53628 0.54001 0.54131 0.54889 0.56175 0.56417 0.57103 0.57413 0.57742 0.58290 0.59288 0.59860 0.60415 0.60892 0.61366 0.62031 0.63298 0.63587 0.64261 0.64613 0.65629 0.65792 0.66311 0.67041 0.67514 0.68395 0.69266 0.69658 0.70305 0.70933 0.71207 0.71470 0.71642 0.72229 0.72813 0.73203 0.73869 0.74527 0.75167 0.75648 0.75908 0.76814 0.76939 0.77501 0.78374 0.79882 0.80547 0.82178 0.82761 0.83784 0.84353 0.85822 0.86436 0.86933 0.88760 0.89253 0.90192 0.90293 0.91986 0.92051 0.93017 0.93317 0.94893 0.95693 0.97311 0.97836 0.98866 0.99061 1.00113 1.00439 1.01010 1.01762 1.01968 1.02989 1.03883 1.05268 1.05726 1.07264 1.07514 1.08481 1.08989 1.09081 1.10266 1.11770 1.12333 1.12708 1.14328 1.14984 1.15511 1.16178 1.16795 1.17178 1.17905 1.19554 1.20704 1.22378 1.24875 1.25978 1.27625 1.28362 1.29290 1.30200 1.31330 1.33406 1.34898 1.36770 1.37170 1.37638 1.38528 1.40214 1.41950 1.43074 1.44670 1.44993 1.47089 1.47381 1.49675 1.50877 1.51360 1.52551 1.53484 1.54260 1.55177 1.55467 1.55751 1.56317 1.56560 1.57341 1.57759 1.58193 1.59290 1.59451 1.61164 1.61920 1.62813 1.63120 1.64376 1.65651 1.66647 1.67123 1.67626 1.68482 1.68991 1.70516 1.71070 1.71421 1.71835 1.73237 1.73719 1.74530 1.74901 1.75563 1.76282 1.77289 1.78737 1.79948 1.81112 1.81841 1.83517 1.84428 1.86542 1.86732 1.87483 1.88071 1.88730 1.89196 1.89991 1.90197 1.91950 1.92352 1.93384 1.94770 1.96010 1.98123 1.99417 2.01198 2.01909 2.02968 2.03945 2.05811 2.07628 2.08965 2.10192 2.10991 2.11816 2.12585 2.13051 2.14769 2.17597 2.18517 2.19633 2.20620 2.21008 2.22219 2.23258 2.24106 2.26597 2.28062 2.30939 2.32017 2.33206 2.34394 2.37579 2.39640 2.40302 2.41295 2.42428 2.43374 2.44207 2.45812 2.46769 2.47917 2.49004 2.50046 2.51873 2.52814 2.53679 2.53916 2.54342 2.54834 2.54981 2.56921 2.58914 2.59743 2.61377 2.61766 2.62843 2.63826 2.64390 2.66516 2.67262 2.67894 2.70153 2.70479 2.71698 2.72478 2.73397 2.73575 2.74353 2.74716 2.76768 2.77423 2.78190 2.78778 2.80134 2.80959 2.81390 2.81822 2.82759 2.83100 2.84902 2.85842 2.86329 2.87119 2.88007 2.88491 2.89101 2.91030 2.91740 2.93058 2.93629 2.95180 2.95748 2.98910 2.99946 3.00100 3.01493 3.02572 3.04464 3.04873 3.06402 3.07556 3.11073 3.12286 3.20616 3.21157 3.24744 3.25820 3.30529 3.31889 3.34099 3.34508 3.36024 3.39946 3.41782 3.43888 3.46595 3.48460 3.52860 3.54696 3.56929 3.59727 3.63065 3.63778 3.67218 3.71240 3.75616 3.78667 3.79595 3.81908 3.82305 3.83379 3.85612 3.87186 3.88012 3.89416 3.89967 3.92029 3.94544 3.96930 3.98738 4.03367 4.03792 4.06403 4.10046 4.11889 4.12615 4.21779 4.22443 4.36023 4.46441 4.70644 4.78125 4.83841 4.88620 4.95460 4.97848 5.03760 5.07831 5.09464 5.17461 5.25816 5.32216 5.34432 5.43116 5.70080 5.81418 5.88186 23.62016 23.81626 23.85094 23.87467 23.88957 23.90933 23.92081 23.93758 23.95314 23.96704 23.98506 24.06263 24.09757 24.18611 35.52206 35.64008 35.69841 35.72807 49.91912 50.00236 50.03695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.478731 -0.163422 -0.426233 -0.166918 -0.233836 -0.278059 -0.611141 -0.057164 -0.323485 1.007835 -0.152629 0.386464 0.346362 0.094744 -0.539107 -0.672335 -0.619065 -0.464323 -0.234792 0.247554 -0.137546 0.152776 0.158670 0.185970 0.181736 0.147237 0.154234 0.410701 0.179564 0.167845 0.144531 0.144094 0.146579 0.170777 0.172082 0.176978 0.183661 0.176258 0.422137 -0.00000 -0.2219 2.6502 0.4773 2.7020 -99.1779 -128.7289 -126.5073 -2.1368 -6.1526 0.3325 18.9602 -10.5909 -8.3693 -2.1368 -6.1526 0.3325 -40.7723 72.2004 -10.5296 43.1202 21.6565 7.8945 16.8794 12.0723 -5.2263 1.9165 -5188.9040 -3535.5911 -598.6904 75.3604 -175.7933 228.2286 -34.6624 -10.4573 19.0266 -1286.4784 -1103.9147 -690.3144 55.7255 -41.1141 -4.0512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4136045 RMSD=8.940e-09 PG=C01 [X(C14H18N4O3)] 0 -0.488871445 -2.6136004024 -0.7712389489 0 2.5559828638 2.8040973109 -0.1548244182 0 0.4788732999 3.544952414 0.3474314708 0 -0.7757083815 -0.3654140494 -0.3956601919 0 1.3037710824 -1.2353262347 -1.0722379333 0 -1.4472729712 1.6530708696 0.2115708496 0 0.8993438018 1.3268699827 -0.2564242708 0 2.8297496751 -2.8793971517 0.0340908617 0 2.2739997361 -2.31488755 -1.2755908261 0 -2.1764070608 -0.4321988568 -0.1838117993 0 3.6420144253 -1.8668672258 0.8460042327 0 -2.5821508886 0.8531168408 0.1981315441 0 -0.3548075916 0.9420337377 -0.1445930209 0 0.0332136404 -1.5004720961 -0.7534542195 0 -3.1088347974 -1.4589286912 -0.302352357 0 -3.9038076448 1.1659590226 0.4806390026 0 4.1924538184 -2.4622878916 2.1431671994 0 -4.4418847423 -1.1507909293 -0.01938735 0 -4.8363499831 0.1356816424 0.3671791937 0 1.2244845901 2.6223121618 0.0086354683 0 3.0548121431 4.1379368359 0.0886119869 0 3.4617687361 -3.7396593541 -0.2153274472 0 1.9992389135 -3.2610284881 0.6389308454 0 1.7933545319 -3.1018261058 -1.8573600714 0 3.0817706743 -1.9005519729 -1.8820887183 0 4.4689063058 -1.4947620184 0.2290028762 0 3.0165015969 -0.9990546061 1.0818115805 0 1.6336880766 -0.2881863402 -0.8819990706 0 -2.819157658 -2.4531804364 -0.6000571429 0 -4.1874710933 2.1690142706 0.773286065 0 3.3806118076 -2.8147249062 2.788008767 0 4.8473316555 -3.3155355106 1.9377792379 0 4.7708824808 -1.7247734615 2.7073876518 0 -5.1860621992 -1.9338958288 -0.1033092655 0 -5.8797473254 0.3362407577 0.5792472165 0 2.8617459153 4.4351578937 1.1204122908 0 4.1260200496 4.0809072585 -0.0925425326 0 2.5929843606 4.8492660707 -0.597693912 0 -1.3821666921 2.63798647 0.4422595746 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 CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1688.5953182451 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 -0.0364842554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245202 0.000000 6.333698 2.261750 0.000000 2.297319 4.604777 4.173383 0.000000 2.281186 4.327427 5.054402 2.353453 0.000000 4.482068 4.181527 2.703278 2.212241 4.190375 0.000000 4.209452 2.221931 2.336948 2.385165 2.719184 2.414961 0.000000 3.425266 5.693219 6.848144 4.416347 2.501108 6.234396 4.637192 0.000000 2.824368 5.247822 6.339906 3.724976 1.465656 5.639523 4.023777 1.530619 0.000000 2.819816 5.733234 4.811493 1.418202 3.680483 2.244173 3.543986 5.576546 4.954051 0.000000 4.498589 4.898881 6.288229 4.828288 3.089641 6.220395 4.351729 1.531076 2.563855 6.080528 0.000000 4.164088 5.507388 4.078987 2.258460 4.590841 1.388544 3.542862 6.576263 5.982500 1.400909 6.823363 0.000000 3.612920 3.455443 2.777102 1.396285 2.890035 1.351261 1.316625 4.977617 4.335588 2.282165 4.984556 2.255310 0.000000 1.229611 5.025141 5.183326 1.439002 1.336503 3.614962 2.998514 3.215941 2.440701 2.519548 3.964335 3.644863 2.546980 0.000000 2.901263 7.091214 6.191340 2.578364 4.484843 3.565031 4.881422 6.115367 5.536675 1.391994 6.859964 2.423517 3.657072 3.174537 0.000000 5.245384 6.694491 4.988511 3.591380 5.941084 2.518777 4.862039 7.867980 7.305200 2.445305 8.140698 1.387248 3.610604 4.912533 2.852208 0.000000 5.516472 5.974413 7.287131 5.960299 4.493190 7.243877 5.564201 2.545417 3.923022 7.078028 1.529752 7.789117 6.123793 5.158952 7.765057 9.026496 0.000000 4.281519 8.039256 6.811639 3.768189 5.841935 4.108854 5.892683 7.474464 6.930820 2.382394 8.161562 2.742548 4.593451 4.548366 1.397154 2.430408 8.997137 0.000000 5.268313 7.876517 6.314675 4.161950 6.453888 3.716521 5.891179 8.244436 7.698120 2.775135 8.724800 2.371646 4.582176 5.257896 2.444456 1.394267 9.561531 1.400017 0.000000 5.564043 1.353755 1.233687 3.618112 4.006987 2.849368 1.361669 5.731172 5.208326 4.575275 5.167046 4.201956 2.311056 4.358584 5.960780 5.351928 6.262446 6.807704 6.560915 0.000000 7.673349 1.444721 2.655952 5.931912 5.769374 5.143778 3.559100 7.021154 6.641510 6.951691 6.080799 6.525135 4.679069 6.452193 8.334765 7.576855 7.005597 9.175117 8.852462 2.377733 0.000000 4.145432 6.606426 7.891764 5.419803 3.415104 7.304962 5.677802 1.096225 2.136569 6.536766 2.160154 7.602204 6.040655 4.130197 6.955727 8.877003 2.779942 8.319157 9.176947 6.747613 7.893954 0.000000 2.932309 6.142130 6.979818 4.141895 2.741394 6.017429 4.802108 1.096003 2.153153 5.110303 2.164550 6.173300 4.880694 2.983882 5.497817 7.380327 2.776852 6.809887 7.637851 5.967513 7.494116 1.760068 0.000000 2.574214 6.193558 7.125211 4.027977 2.083250 6.114833 4.793287 2.168220 1.090297 5.068203 3.500121 6.245932 4.888862 2.623173 5.398946 7.492522 4.708387 6.786965 7.706037 6.047422 7.602121 2.426254 2.509821 0.000000 3.806824 5.039208 6.434233 4.409792 2.063896 6.125674 4.221614 2.166425 1.091791 5.717398 2.785229 6.632497 4.786361 3.275298 6.404233 7.986506 4.213294 7.786988 8.479510 5.242199 6.351987 2.510938 3.062403 1.761728 0.000000 5.179946 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6.225541 6.646372 3.783624 3.784257 5.621287 4.893597 2.507287 2.499403 4.978902 8.311346 9.957632 1.768431 1.768803 0.000000 4.792883 9.076921 7.893823 4.690077 6.598845 5.190763 6.905665 8.072552 7.561212 3.364461 8.879224 3.826050 5.622606 5.277441 2.140113 3.405036 9.658282 1.083557 2.151002 7.865537 10.237968 8.835061 7.344437 7.290611 8.457082 9.670661 8.340293 7.058591 2.473591 4.312711 9.084244 10.331697 10.348164 0.000000 6.291814 8.819905 7.126123 5.243470 7.536588 4.638540 6.901867 9.300154 8.772257 3.858431 9.776952 3.359546 5.604988 6.333460 3.417281 2.145342 10.570092 2.153387 1.083455 7.484773 9.722138 10.222927 8.661543 8.754076 9.558777 10.515221 9.009929 7.679639 4.305675 2.502101 10.028034 11.412769 11.054984 2.469940 0.000000 8.030565 2.092864 2.658580 6.210881 6.276097 5.208997 3.925322 7.394852 7.186751 7.125668 6.356071 6.581613 4.914099 6.836935 8.509545 7.541199 7.098702 9.265257 8.849494 2.683856 1.090975 8.304930 7.759319 8.174027 7.014602 6.208182 5.436553 5.275202 9.092958 7.412649 7.457272 8.042629 6.641389 10.335838 9.669937 0.000000 8.159307 2.024633 3.712480 6.624847 6.098133 6.086745 4.245353 7.081115 6.762823 7.752228 6.040791 7.450012 5.471111 6.952673 9.114655 8.561752 6.914927 10.039174 9.803072 3.249099 1.087913 7.849686 7.678689 7.755486 6.330149 5.595449 5.330680 5.091556 9.549208 8.574330 7.510190 7.703886 6.477761 11.085705 10.704635 1.787496 0.000000 8.076034 2.092897 2.657811 6.211425 6.237750 5.214811 3.923284 7.758057 7.203221 7.128272 6.949185 6.586697 4.915409 6.848055 8.508307 7.545718 7.970536 9.264152 8.851207 2.683235 1.091004 8.641217 8.225488 8.089872 6.888296 6.667024 6.099423 5.233975 9.089390 7.418754 8.415468 8.841645 7.673643 10.332922 9.671596 1.787626 1.787667 0.000000 5.463490 3.986618 2.072450 3.176526 4.950810 1.013664 2.722586 6.953299 6.391363 3.232464 6.760112 2.164560 2.067878 4.534300 4.507831 2.920105 7.744823 4.891812 4.265976 2.642519 4.696988 8.035577 6.802276 6.951089 6.776995 7.166599 5.743290 4.405852 5.391785 2.863433 7.610431 8.745722 7.875563 5.972384 5.054209 4.658381 5.719104 4.666164 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385877 0.2298259 0.1493917 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 981 RedAO= T EigKep= 1.05D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.98D-07 NBFU= 978 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1088 1088 1088 1088 1088 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.418836145002 -989.481648040851 -0.062811895849 -989.481698407224 -0.000050366373 -989.481949929551 -0.000251522327 -989.481971386073 -0.000021456522 -989.481975287371 -0.000003901298 -989.481975532213 -0.000000244842 -989.481975549073 -0.000000016860 -989.481975551776 -0.000000002703 -989.481975551817 -0.000000000041 -989.481975552043 -0.000000000226 -989.481975552 11 9.850073150668e+02 -5.685053062134e+03 2.021992682859e+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. PT11020S Thu Mar 17 06:50:58 2022 -19.17073 -19.11500 -19.10943 -14.39759 -14.37864 -14.33974 -14.31396 -10.32802 -10.32341 -10.31669 -10.23207 -10.23002 -10.21472 -10.19972 -10.18592 -10.18512 -10.18022 -10.17834 -10.15886 -10.15645 -10.14868 -1.11356 -1.08361 -1.04922 -1.02032 -0.94855 -0.93132 -0.92151 -0.86022 -0.79181 -0.76504 -0.76073 -0.73498 -0.72333 -0.69329 -0.65359 -0.64195 -0.62770 -0.60125 -0.59178 -0.56894 -0.55483 -0.54507 -0.54090 -0.52324 -0.50855 -0.49079 -0.48777 -0.48002 -0.46628 -0.45818 -0.45549 -0.44797 -0.44492 -0.43639 -0.43237 -0.42073 -0.41782 -0.41142 -0.38429 -0.37902 -0.37226 -0.36970 -0.36582 -0.36193 -0.34725 -0.33820 -0.33547 -0.32450 -0.32258 -0.31559 -0.30652 -0.30056 -0.28371 -0.27333 -0.25362 -0.23225 -0.04722 -0.02394 -0.00471 -0.00021 0.01256 0.01547 0.02144 0.02535 0.02880 0.03018 0.03568 0.04054 0.04501 0.04834 0.04957 0.05304 0.05755 0.06261 0.06701 0.07091 0.07391 0.07479 0.07732 0.08041 0.08436 0.08587 0.09294 0.09851 0.10163 0.10541 0.11173 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4.42148 4.42812 4.43448 4.44779 4.46426 4.46779 4.47669 4.48169 4.48838 4.49585 4.50649 4.51174 4.52335 4.52987 4.54690 4.56126 4.56396 4.57824 4.58119 4.60627 4.60854 4.62002 4.62803 4.63731 4.65422 4.66123 4.68196 4.68510 4.71018 4.71531 4.72098 4.73631 4.74692 4.77322 4.78574 4.78964 4.79522 4.81394 4.82719 4.84347 4.85295 4.87054 4.88334 4.91908 4.96697 4.97968 4.99142 5.00207 5.03398 5.06648 5.07764 5.08181 5.09731 5.11611 5.13988 5.14824 5.15417 5.16137 5.16674 5.19713 5.21353 5.22974 5.26989 5.28634 5.31138 5.33352 5.34958 5.36285 5.38203 5.38996 5.46150 5.46662 5.47503 5.51606 5.53758 5.56821 5.58191 5.58876 5.59445 5.63089 5.64992 5.65475 5.67243 5.68370 5.71332 5.72631 5.73750 5.76081 5.79083 5.79801 5.80421 5.81498 5.83230 5.85176 5.87797 5.90086 5.93965 5.97207 5.98207 5.98237 6.02986 6.07669 6.11243 6.15739 6.26091 6.29117 6.30399 6.31021 6.36082 6.41931 6.49992 6.57037 6.66789 6.70887 6.80204 6.93006 6.99756 7.07668 7.08025 7.10662 7.12402 7.16163 7.18252 7.20471 7.21683 7.22276 7.24794 7.25907 7.26093 7.28659 7.30059 7.31559 7.31905 7.33964 7.35862 7.36339 7.36738 7.38114 7.38760 7.38902 7.40975 7.42581 7.43336 7.47725 7.48519 7.50101 7.50861 7.53027 7.56135 7.57442 7.59545 7.63368 7.64797 7.65557 7.68993 7.71025 7.76930 7.83826 7.85115 7.90465 7.91389 7.93156 7.94411 7.95169 7.96005 7.97402 8.00062 8.02483 8.04774 8.08087 8.11077 8.11666 8.16430 8.18922 8.22757 8.23436 8.23697 8.27604 8.29870 8.35221 8.37958 8.38674 8.42996 8.52027 8.53556 8.56829 8.65661 8.67323 9.37779 10.38241 10.38803 10.42662 10.46909 10.53207 10.58824 10.62743 10.67674 10.73890 10.78156 10.86027 10.96529 11.06293 11.17156 11.19792 11.34291 11.36550 11.52309 11.54083 11.87963 14.36972 14.40599 14.41117 14.45874 14.51463 14.51627 14.53381 14.65226 14.67032 14.78698 14.88014 14.98206 15.06570 15.10980 15.19867 24.11278 24.24688 24.30548 24.38278 24.49390 24.54683 24.93956 25.03373 25.12995 25.18123 25.24751 25.39674 25.42808 25.80642 36.07396 36.19412 36.24799 36.38258 50.21406 50.45722 50.46700 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 -0.856378 -0.542741 -0.780046 -1.050320 -0.741399 -1.000584 -1.113429 -0.061560 0.039409 0.400200 -0.370420 0.199460 1.527452 1.076983 0.014693 0.124875 -0.555822 -0.485532 -0.257465 1.144389 -0.019377 0.143252 0.165430 0.156056 0.160361 0.158769 0.203150 0.375082 0.188623 0.172513 0.155098 0.154940 0.147302 0.156917 0.157929 0.165873 0.160558 0.164167 0.321590 -0.00000 -0.0769 2.5684 0.4084 2.6018 -99.3524 -129.1364 -126.0296 -2.2289 -6.1749 0.2549 18.8204 -10.9636 -7.8568 -2.2289 -6.1749 0.2549 -36.8149 69.0902 -11.0220 42.0634 22.6395 6.7519 16.4291 12.1160 -5.3246 1.8444 -5202.4340 -3547.5087 -597.2078 73.6758 -174.0975 219.4855 -34.4083 -11.8023 19.3744 -1291.4639 -1102.7753 -689.5615 55.1158 -41.4429 -3.2540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4819756 RMSD=3.566e-09 Dipole=0.0554686,1.0029646,0.1970091 Quadrupole=13.9140145,-7.67878,-6.2352345,-3.5886543,-3.6459352,0.376974 PG=C01 [X(C14H18N4O3)] 0 -0.488871445 -2.6136004024 -0.7712389489 0 2.5559828638 2.8040973109 -0.1548244182 0 0.4788732999 3.544952414 0.3474314708 0 -0.7757083815 -0.3654140494 -0.3956601919 0 1.3037710824 -1.2353262347 -1.0722379333 0 -1.4472729712 1.6530708696 0.2115708496 0 0.8993438018 1.3268699827 -0.2564242708 0 2.8297496751 -2.8793971517 0.0340908617 0 2.2739997361 -2.31488755 -1.2755908261 0 -2.1764070608 -0.4321988568 -0.1838117993 0 3.6420144253 -1.8668672258 0.8460042327 0 -2.5821508886 0.8531168408 0.1981315441 0 -0.3548075916 0.9420337377 -0.1445930209 0 0.0332136404 -1.5004720961 -0.7534542195 0 -3.1088347974 -1.4589286912 -0.302352357 0 -3.9038076448 1.1659590226 0.4806390026 0 4.1924538184 -2.4622878916 2.1431671994 0 -4.4418847423 -1.1507909293 -0.01938735 0 -4.8363499831 0.1356816424 0.3671791937 0 1.2244845901 2.6223121618 0.0086354683 0 3.0548121431 4.1379368359 0.0886119869 0 3.4617687361 -3.7396593541 -0.2153274472 0 1.9992389135 -3.2610284881 0.6389308454 0 1.7933545319 -3.1018261058 -1.8573600714 0 3.0817706743 -1.9005519729 -1.8820887183 0 4.4689063058 -1.4947620184 0.2290028762 0 3.0165015969 -0.9990546061 1.0818115805 0 1.6336880766 -0.2881863402 -0.8819990706 0 -2.819157658 -2.4531804364 -0.6000571429 0 -4.1874710933 2.1690142706 0.773286065 0 3.3806118076 -2.8147249062 2.788008767 0 4.8473316555 -3.3155355106 1.9377792379 0 4.7708824808 -1.7247734615 2.7073876518 0 -5.1860621992 -1.9338958288 -0.1033092655 0 -5.8797473254 0.3362407577 0.5792472165 0 2.8617459153 4.4351578937 1.1204122908 0 4.1260200496 4.0809072585 -0.0925425326 0 2.5929843606 4.8492660707 -0.597693912 0 -1.3821666921 2.63798647 0.4422595746