Gaussian 16 GINC-FUENLABRADA APULGAR Optimization ferimzone_E CONF14 water EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 68 68 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H18N4)] C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 236.18729999999988 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1924,1.2901,.643;.3039,.1465,.1447;1.9284,-1.1846,-.691;2.4366,1.043,-.0249;-2.3855,.2094,.7557;-3.1345,.0657,-.4181;-1.4368,1.3451,.9209;-2.5339,-.7017,1.7989;-4.0292,-.9986,-.5042;-3.0109,1.0447,-1.5482;-3.432,-1.7532,1.6973;-4.1824,-1.8992,.5397;-1.995,2.6155,1.4669;3.1949,-1.3728,-1.0388;3.7064,.8471,-.3725;1.6151,.0155,-.1996;4.1391,-.3644,-.8903;3.5818,-2.7029,-1.5966;4.6609,1.9812,-.193;-1.9451,-.5795,2.7001;-4.6152,-1.1217,-1.4071;-3.5954,1.9466,-1.3523;-1.9806,1.36,-1.7127;-3.3797,.6154,-2.4788;-3.5415,-2.4537,2.5146;-4.8858,-2.7165,.4464;-1.2313,3.3872,1.548;-2.8004,2.9882,.8296;-2.4303,2.4494,2.4548;5.1722,-.5179,-1.1713;-.2929,-.6592,-.0059;4.3346,-3.1789,-.9667;2.7253,-3.3685,-1.673;4.0238,-2.5908,-2.5875;4.1791,2.8394,.2695;5.5055,1.6799,.4277;5.071,2.293,-1.1547; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4732827/Gau-28464.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4732827/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussia #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 ferimzone_E CONF14 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 14 14 14 14 12 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 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 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 2 2 2 2 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3426 1.2762 1.3619 1.0139 1.3267 1.3341 1.331 1.3271 1.3999 1.4889 1.3929 1.393 1.5002 1.4912 1.3866 1.0834 1.3872 1.0834 1.0924 1.09 1.0892 1.3872 1.082 1.0823 1.0887 1.0926 1.0923 1.3894 1.4933 1.3868 1.4932 1.0816 1.0909 1.0875 1.0907 1.0874 1.0906 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.5504 122.1189 120.9549 116.9194 116.6406 116.2407 120.8116 120.2544 118.9266 118.2853 121.3714 120.3267 124.3511 118.7738 116.869 120.6722 119.4273 119.8988 121.3664 119.0552 119.5784 111.078 112.3553 111.0101 107.0937 107.3078 107.7584 119.4294 120.0712 120.4991 119.9893 119.8118 120.1986 111.628 110.6706 110.5356 108.5854 108.6597 106.6001 121.1786 118.1423 120.6791 121.5891 117.8158 120.5946 113.9396 119.221 126.8394 117.5102 121.2237 121.2658 110.5962 111.5488 110.6607 108.4796 106.8446 108.5589 111.5446 110.7116 110.5677 108.6147 108.4143 106.8348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 178.7921 -0.2277 1.294 -179.6324 -179.3046 0.7804 -0.2474 179.8376 0.1784 -179.8274 -179.7199 0.1874 0.133 179.8918 179.56 -0.3429 -178.5236 -0.0014 0.475 178.9972 -93.6994 87.2109 87.2889 -91.8008 -0.6642 179.8053 178.3531 -1.1773 -0.0083 -179.9946 -178.5464 1.4673 -80.1649 39.7769 160.5225 98.3274 -141.7308 -20.9852 1.0954 122.162 -119.9728 -179.762 -58.6954 59.1698 0.372 -179.8307 179.9002 -0.3025 -0.2789 179.9313 179.7072 -0.0825 0.0966 179.8856 -179.6998 0.0892 -0.3542 179.8439 179.6518 -0.1501 -119.2508 1.5768 122.5493 60.7434 -178.429 -57.4565 0.1909 179.9927 -179.5613 0.2406 3.1885 124.2642 -117.534 -177.0502 -55.9745 62.2273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 545 A 526 A 828 545 1350.3978053355 37 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= 526 RedAO= T EigKep= 1.45D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.87D-07 NBFU= 525 Berny optimization. local minimum Step number 39 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00055 0.00092 0.00237 0.00424 0.00826 0.01489 0.01603 0.01713 0.01929 0.02090 0.02201 0.02209 0.02225 0.02239 0.02249 0.02261 0.02264 0.02314 0.02371 0.02408 0.02471 0.02891 0.02935 0.05248 0.06817 0.06985 0.07175 0.07243 0.07363 0.07411 0.07525 0.07617 0.07913 0.15131 0.15583 0.15893 0.15921 0.15982 0.15992 0.15999 0.16001 0.16004 0.16009 0.16011 0.16042 0.16060 0.16086 0.16199 0.16258 0.16394 0.16507 0.21282 0.22014 0.22506 0.22844 0.23492 0.23755 0.24421 0.24919 0.24966 0.25309 0.25910 0.26369 0.27750 0.29927 0.32429 0.33087 0.33300 0.33860 0.34172 0.34447 0.34540 0.34579 0.34667 0.34759 0.34838 0.34916 0.34949 0.35000 0.35142 0.35165 0.35288 0.35591 0.35630 0.35736 0.35804 0.35882 0.37992 0.41382 0.42928 0.44452 0.45292 0.45745 0.47341 0.47446 0.48718 0.50827 0.51382 0.52938 0.55836 0.57431 0.58537 0.61308 0.80731 -3.74558041e-09 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 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 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 2.57794 2.43151 2.59399 1.91939 2.52901 2.54559 2.54039 2.52796 2.66289 2.82571 2.64485 2.64497 2.84980 2.83134 2.63259 2.04979 2.63456 2.05042 2.06673 2.06893 2.06209 2.63479 2.04852 2.04917 2.06171 2.07013 2.06970 2.63952 2.83332 2.63174 2.83302 2.04424 2.06704 2.06734 2.06085 2.06733 2.06079 2.06749 2.05532 2.14710 2.10195 2.03232 2.03431 2.02859 2.10693 2.09925 2.07693 2.06306 2.11429 2.10584 2.16882 2.06816 2.04620 2.10581 2.08144 2.09592 2.11886 2.07575 2.08857 1.94293 1.93961 1.93511 1.86962 1.89141 1.88256 2.08503 2.09545 2.10271 2.09429 2.09120 2.09768 1.94241 1.92016 1.92222 1.90702 1.90528 1.86504 2.11420 2.04486 2.12412 2.12018 2.03879 2.12421 1.98387 2.08715 2.21216 2.05693 2.11209 2.11416 1.92223 1.92101 1.94628 1.87306 1.90022 1.89935 1.92156 1.94743 1.92084 1.90028 1.87194 1.90003 3.02693 -0.04761 -0.02365 3.11301 -3.12797 0.01375 -0.05094 3.09078 0.00149 -3.13933 -3.13904 0.00241 0.00407 -3.13961 3.13627 -0.00518 -3.13552 0.00432 -0.00687 3.13297 -1.29502 1.85146 1.85936 -1.27736 0.01327 -3.13304 -3.14104 -0.00417 -0.00307 3.13461 3.14027 -0.00523 -0.84198 1.24052 -2.94903 2.29781 -1.90287 0.19076 -0.00124 2.11505 -2.11673 3.13576 -1.03113 1.02027 -0.00953 3.13464 3.13683 -0.00219 0.00677 -3.13968 -3.13088 0.00585 -0.00043 -3.13714 3.13858 0.00187 -0.00226 3.14058 3.13852 -0.00183 -1.01740 1.04437 -3.12907 2.12498 -2.09644 0.01331 -0.00067 3.13968 -3.14007 0.00028 1.02570 3.13775 -1.03418 -2.11799 -0.00593 2.10532 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -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 0.00001 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 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1.98388 2.08715 2.21215 2.05693 2.11209 2.11417 1.92220 1.92104 1.94629 1.87304 1.90020 1.89939 1.92159 1.94743 1.92083 1.90029 1.87194 1.90001 3.02708 -0.04776 -0.02364 3.11301 -3.12828 0.01353 -0.05098 3.09084 0.00151 -3.13938 -3.13897 0.00238 0.00406 -3.13967 3.13619 -0.00515 -3.13551 0.00432 -0.00686 3.13297 -1.29516 1.85131 1.85921 -1.27750 0.01326 -3.13306 -3.14105 -0.00419 -0.00307 3.13460 3.14028 -0.00523 -0.84219 1.24030 -2.94923 2.29759 -1.90310 0.19055 -0.00108 2.11522 -2.11655 3.13593 -1.03096 1.02045 -0.00953 3.13464 3.13683 -0.00218 0.00676 -3.13969 -3.13088 0.00585 -0.00042 -3.13714 3.13859 0.00187 -0.00226 3.14057 3.13860 -0.00176 -1.01769 1.04404 -3.12932 2.12460 -2.09685 0.01297 -0.00067 3.13969 -3.14002 0.00033 1.02566 3.13774 -1.03423 -2.11807 -0.00599 2.10522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001334 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.067857e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3642 1.2867 1.3727 1.0157 1.3383 1.3471 1.3443 1.3377 1.4091 1.4953 1.3996 1.3997 1.5081 1.4983 1.3931 1.0847 1.3941 1.085 1.0937 1.0948 1.0912 1.3943 1.084 1.0844 1.091 1.0955 1.0952 1.3968 1.4993 1.3927 1.4992 1.0818 1.0938 1.094 1.0906 1.094 1.0905 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 117.7609 123.0197 120.433 116.4433 116.5573 116.2295 120.7184 120.2782 118.9993 118.2045 121.1398 120.6556 124.2641 118.4968 117.2386 120.6542 119.2576 120.0876 121.4017 118.9319 119.6661 111.3217 111.1313 110.8739 107.1213 108.3699 107.863 119.4632 120.0602 120.4765 119.994 119.8171 120.1884 111.292 110.0168 110.1352 109.2643 109.1645 106.8588 121.1347 117.1621 121.7032 121.4772 116.8142 121.7085 113.6676 119.585 126.7474 117.8533 121.0141 121.1326 110.1358 110.0656 111.5134 107.3186 108.8744 108.8249 110.0973 111.5797 110.0562 108.8778 107.2541 108.8636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 173.4303 -2.7279 -1.3549 178.3623 -179.2195 0.788 -2.9189 177.0886 0.0853 -179.8701 -179.8539 0.138 0.233 -179.8866 179.6948 -0.2967 -179.6519 0.2473 -0.3934 179.5058 -74.1989 106.0806 106.5333 -73.1872 0.7604 -179.5102 -179.9685 -0.2391 -0.1761 179.5998 179.9241 -0.2999 -48.242 71.0767 -168.9668 131.6548 -109.0266 10.93 -0.0712 121.1832 -121.2798 179.666 -59.0796 58.4574 -0.5458 179.6016 179.7271 -0.1255 0.388 -179.8906 -179.3863 0.3351 -0.0244 -179.7447 179.8276 0.1073 -0.1294 179.9417 179.824 -0.1049 -58.2925 59.838 -179.2823 121.7523 -120.1172 0.7625 -0.0381 179.8906 -179.9126 0.0161 58.7681 179.78 -59.2541 -121.3519 -0.3399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0312170848 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 0 236.18729999999988 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5.590063 7.222066 8.147831 6.026976 8.232333 7.654988 9.417360 4.946095 0.000000 3.230806 3.636772 5.297142 5.094287 2.792149 2.160953 2.774699 4.134019 3.313519 1.093668 4.837259 4.505186 3.301536 6.397062 6.235313 4.577598 6.847235 7.416640 7.118175 4.857585 3.576635 0.000000 3.006304 2.702469 3.790114 4.162452 2.936528 2.159471 3.076578 4.234417 3.184313 1.094831 4.834946 4.408053 4.198810 4.855923 5.154027 3.382798 5.485880 5.743377 6.268312 5.011208 3.365855 1.760617 0.000000 4.409498 4.306893 5.420344 5.918412 3.435380 2.153523 4.018922 4.583913 2.625520 1.091212 4.821066 4.015377 4.838034 6.482384 6.906665 5.125407 7.192467 7.188557 7.980273 5.537935 2.362385 1.771742 1.767010 0.000000 5.520803 5.489611 6.891150 7.767436 3.407346 3.904489 4.645620 2.151457 3.400271 5.412509 1.084028 2.156908 5.266342 8.175178 8.926077 6.705518 9.149815 8.715389 10.153155 2.479893 4.294587 5.901271 5.899019 5.885108 0.000000 6.194896 5.923689 7.000161 8.238043 3.876867 3.413167 5.371880 3.393064 2.150099 4.676543 2.154151 1.084373 6.193919 8.243722 9.316839 7.048398 9.361913 8.574425 10.647142 4.293491 2.470374 5.413383 5.270415 4.683888 2.489346 0.000000 2.510945 3.873340 6.045652 4.714935 3.486287 4.435526 2.149948 4.203357 5.707160 4.519507 5.537718 6.173624 1.091008 7.073163 5.984480 4.798870 7.086925 8.440491 6.413577 3.993636 6.526363 3.855324 4.678308 5.516639 6.252123 7.239240 0.000000 3.119197 4.286816 6.516536 5.682730 2.821737 3.447083 2.137409 3.632378 4.580201 3.584481 4.732033 5.125364 1.095467 7.681600 6.995764 5.445450 7.932732 8.914539 7.624933 3.776788 5.309713 2.837517 4.138684 4.414264 5.535579 6.130072 1.782969 0.000000 3.120853 4.274490 6.531638 5.759810 2.818971 3.994555 2.138725 3.006900 4.983169 4.629014 4.252451 5.097631 1.095237 7.721316 7.086920 5.477491 8.005901 8.940218 7.746764 2.646742 5.931110 4.180961 5.042235 5.568037 4.806762 6.101085 1.781678 1.759406 0.000000 6.007586 5.115779 3.361213 3.367236 7.852046 7.980509 7.236972 8.636801 8.868861 7.521821 9.456698 9.561278 8.342004 2.162928 2.160448 3.744542 1.081768 2.764134 2.762107 8.783250 9.198245 7.840256 6.459560 8.132127 10.174572 10.350468 8.081735 8.971695 9.054766 0.000000 2.072761 1.015697 2.388474 3.235898 2.381628 2.675962 2.492345 3.130235 3.559581 3.059241 3.917908 4.094375 3.985754 3.723447 4.315524 2.039026 4.548927 4.663668 5.639580 3.584273 4.247760 3.629336 2.534951 3.936026 4.766197 5.026219 4.444581 4.527161 4.489616 5.609280 0.000000 6.180974 4.865199 2.715018 4.726983 7.024717 7.026992 7.068593 7.417316 7.413274 7.071415 7.780787 7.776765 8.488059 2.138593 4.408935 3.983918 3.250065 1.093829 5.714235 7.697316 7.699234 7.802742 6.151722 7.548122 8.309614 8.305299 8.655291 9.125376 8.967896 3.530736 4.700504 0.000000 6.185142 4.876162 2.724418 4.723426 6.965605 6.653757 7.044932 7.617916 7.041737 6.379868 7.951853 7.678156 8.472217 2.137833 4.400300 3.988634 3.240199 1.093990 5.701386 8.094563 7.115143 7.135102 5.396106 6.671470 8.645580 8.194558 8.662425 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0.000000 5.032502 4.953160 4.716333 2.718317 7.376452 7.672710 6.240127 8.404451 8.922702 6.945174 9.552764 9.782878 6.798942 4.402820 2.137635 3.975112 3.239379 5.704307 1.094071 8.438121 9.351278 6.749355 6.068078 7.693865 10.386970 10.765403 6.170164 7.316113 7.652475 3.518359 5.863036 6.454806 6.196238 5.758749 1.761765 1.777001 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3305,-1.5062,-.2269;.226,-.2619,-.2805;1.9197,1.2592,-.2477;2.4083,-1.0828,-.0564;-2.5326,-.4078,-.1783;-2.6839,.3726,.9852;-1.6142,-1.5877,-.1925;-3.2549,-.0961,-1.3359;-3.563,1.4608,.9422;-1.9237,.0477,2.2465;-4.1197,.9958,-1.3611;-4.2724,1.7762,-.2158;-2.2438,-2.9471,-.1711;3.2259,1.539,-.167;3.7184,-.7913,.0204;1.5779,-.0425,-.1892;4.1751,.5233,-.0312;3.6214,2.984,-.2276;4.6611,-1.9478,.1668;-3.1317,-.7127,-2.2197;-3.6935,2.0658,1.8334;-2.0006,-1.0146,2.4947;-.8588,.2765,2.1354;-2.3042,.6264,3.0898;-4.6695,1.2322,-2.2649;-4.9456,2.6263,-.2211;-1.4884,-3.734,-.1898;-2.8614,-3.0602,.7266;-2.9099,-3.0677,-1.0322;5.2305,.7517,.0329;-.3636,.5635,-.334;3.267,3.4326,-1.1602;3.1574,3.535,.5957;4.7034,3.1054,-.1666;4.5494,-2.6332,-.6785;5.6986,-1.6156,.217;4.4257,-2.5111,1.0747; 0.6762860 0.2021415 0.1740497 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= 544 544 544 544 544 MxSgAt= 37 MxSgA2= 37. 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= 526 RedAO= T EigKep= 1.42D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.21D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 -1.52125643e-01 7.81773107e-01 2.80844109e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 7 7 6 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 0.005789891 0.011860434 0.002681937 -0.002872501 -0.008118331 -0.002275440 -0.007269212 -0.009319211 -0.001724868 -0.002447232 0.009516668 0.003974047 0.001416167 0.000697842 0.000239001 -0.000084997 0.001902279 -0.002381693 -0.010182356 0.002161670 0.003190455 0.002381967 0.000257207 0.005017751 -0.002842891 -0.001107342 -0.003886525 0.000548710 0.001824096 -0.003960152 -0.000140380 -0.003443767 0.003795827 -0.003427390 -0.004020929 -0.000732694 -0.000995667 0.004344043 0.001509081 0.006830575 -0.004603504 -0.003208792 0.008785398 0.001790059 -0.001366955 -0.002461089 0.000073912 0.000778861 0.004381296 -0.000310220 -0.001142390 0.000615132 -0.003940084 -0.001505888 0.002624275 0.003546455 0.000830346 0.000795572 0.000391303 0.000713935 -0.000558048 -0.000042611 -0.001149906 -0.000842982 0.001689083 0.001094728 0.001879057 0.000204665 0.000585329 -0.000985097 -0.000936499 -0.001311214 -0.000160279 -0.000972937 0.001161784 -0.000987635 -0.001196158 -0.000116621 0.001874791 0.000839314 -0.000182473 -0.001555853 -0.000136775 -0.001543204 -0.000886789 -0.001082502 0.001852814 0.000629337 -0.000142729 -0.000199569 -0.001463120 -0.001639870 -0.000322440 0.001638683 -0.000462548 0.001605207 -0.001871067 -0.000611579 0.000173655 0.000988815 0.000832354 -0.001897535 -0.001435965 0.001083798 0.000830584 0.001660009 -0.001119281 0.001168217 0.000630875 0.000191695 -0.002295199 0.011860434 0.003138046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -801.700005170898 -801.700005764926 -0.000000594028 -801.700005767967 -0.000000003041 -801.700005771404 -0.000000003437 -801.700005771739 -0.000000000335 -801.700005771751 -0.000000000013 -801.700005771806 -0.000000000055 -801.700005771763 0.000000000043 -801.700005772 8 7.981017931740e+02 -4.565095828907e+03 1.614587570413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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) PT85153.900S Mon Feb 6 14:34:46 2023 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 N N N N C 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 -0.066103 -0.194079 -0.053684 -0.246078 0.526589 0.057505 -0.452333 -0.069167 -0.193811 -0.704985 -0.322767 -0.041361 -0.608945 0.461301 0.631460 -0.296130 -0.521865 -0.575670 -0.618017 0.157666 0.156598 0.189122 0.157126 0.165091 0.163272 0.162571 0.168012 0.178492 0.180642 0.160706 0.387726 0.185370 0.163943 0.183412 0.163052 0.180385 0.184954 -0.00000 -14.36742 -14.35080 -14.31052 -14.30835 -10.27906 -10.22928 -10.22893 -10.22085 -10.19098 -10.18775 -10.17951 -10.17644 -10.17493 -10.17405 -10.16771 -10.16419 -10.16287 -10.16241 -10.16084 -1.03671 -0.98115 -0.89764 -0.87740 -0.85551 -0.79293 -0.77667 -0.75863 -0.74330 -0.72275 -0.70182 -0.68792 -0.63732 -0.63301 -0.61284 -0.59468 -0.57006 -0.53570 -0.53147 -0.51517 -0.48141 -0.47728 -0.47170 -0.46117 -0.43970 -0.42714 -0.42578 -0.41964 -0.41662 -0.41294 -0.40748 -0.40473 -0.40149 -0.39242 -0.38856 -0.38581 -0.37411 -0.36854 -0.36076 -0.35247 -0.34616 -0.32189 -0.30145 -0.29099 -0.28721 -0.26145 -0.25847 -0.25241 -0.21898 -0.04225 -0.03235 -0.01748 -0.01551 0.00248 0.01342 0.01603 0.01937 0.02469 0.02844 0.03561 0.04185 0.04248 0.04646 0.05076 0.05185 0.05735 0.06136 0.06811 0.07031 0.07300 0.07717 0.07859 0.08076 0.08789 0.08870 0.09445 0.09774 0.10309 0.10672 0.11126 0.11225 0.11490 0.12074 0.12390 0.12896 0.13136 0.13613 0.13843 0.14323 0.14558 0.15022 0.15522 0.15713 0.16154 0.16332 0.16635 0.17034 0.17513 0.17940 0.17985 0.18504 0.18666 0.18822 0.19074 0.19506 0.19869 0.20074 0.20299 0.20566 0.20941 0.21568 0.21841 0.21929 0.22305 0.22686 0.22886 0.23098 0.23145 0.23398 0.23820 0.24237 0.24590 0.24783 0.25043 0.25443 0.25864 0.26343 0.26555 0.26866 0.27134 0.27522 0.27647 0.28051 0.28543 0.28672 0.29406 0.29794 0.29988 0.30318 0.30824 0.31179 0.31703 0.31998 0.32514 0.33047 0.33079 0.33709 0.34088 0.35206 0.35362 0.36007 0.36854 0.37069 0.37790 0.38686 0.39095 0.39728 0.40546 0.41212 0.41520 0.42086 0.42960 0.43679 0.44686 0.45294 0.45871 0.46594 0.47745 0.48042 0.48554 0.49011 0.49784 0.50452 0.51971 0.52456 0.54079 0.55056 0.55486 0.55702 0.56564 0.56744 0.57187 0.58037 0.58719 0.58893 0.59919 0.60245 0.60603 0.61064 0.61497 0.62047 0.63011 0.63401 0.63948 0.64158 0.65518 0.65710 0.66233 0.66890 0.67732 0.67964 0.68693 0.69836 0.70596 0.70995 0.71322 0.71617 0.72194 0.72543 0.73514 0.73729 0.74346 0.74618 0.74655 0.75581 0.76477 0.77352 0.78241 0.78369 0.79965 0.81141 0.81936 0.82974 0.83436 0.83895 0.84784 0.84998 0.85337 0.86439 0.87565 0.89465 0.89596 0.90583 0.91888 0.92677 0.93648 0.94315 0.94894 0.95666 0.96349 0.96968 0.97344 0.97922 0.98146 0.99754 0.99959 1.00996 1.01969 1.02197 1.02456 1.03392 1.04465 1.04875 1.05522 1.07555 1.08224 1.10130 1.10658 1.11268 1.12506 1.14744 1.16166 1.17835 1.21649 1.22782 1.23932 1.24321 1.24777 1.27494 1.31607 1.32459 1.34009 1.34305 1.36623 1.36917 1.37505 1.38783 1.40571 1.41495 1.42484 1.44171 1.45624 1.46159 1.46604 1.47349 1.49157 1.49964 1.50516 1.50618 1.51073 1.51695 1.53258 1.54731 1.55117 1.56226 1.56513 1.56667 1.57156 1.57507 1.58698 1.58761 1.59907 1.61364 1.61680 1.62154 1.62470 1.62941 1.64708 1.65743 1.67134 1.67476 1.69071 1.69887 1.70149 1.70830 1.73293 1.75071 1.75473 1.75655 1.76854 1.78107 1.78575 1.79766 1.80740 1.81986 1.82850 1.83283 1.83351 1.84323 1.85622 1.86536 1.88109 1.89270 1.91257 1.92397 1.92926 1.93699 1.94842 1.95319 1.96141 1.96843 1.98726 2.00435 2.01388 2.02775 2.04118 2.05309 2.05418 2.06206 2.07209 2.07957 2.10715 2.12910 2.15357 2.16603 2.18039 2.18937 2.20638 2.20926 2.22980 2.23352 2.23650 2.25279 2.26457 2.30284 2.32001 2.34035 2.35648 2.36127 2.37726 2.40038 2.40615 2.41201 2.41511 2.42094 2.45181 2.46148 2.46641 2.47466 2.48523 2.49244 2.51407 2.51739 2.52857 2.53148 2.53930 2.54519 2.55617 2.55884 2.57702 2.58441 2.59227 2.61003 2.61152 2.63986 2.64253 2.64588 2.66146 2.66611 2.68102 2.68771 2.70194 2.70977 2.71578 2.72059 2.73630 2.73932 2.75087 2.75653 2.76891 2.77921 2.79013 2.79808 2.80528 2.81930 2.83091 2.83995 2.86319 2.87024 2.87769 2.90459 2.91898 2.92846 2.94015 2.94592 2.95755 2.96426 2.97619 2.98918 3.00649 3.01352 3.02285 3.02904 3.04730 3.08269 3.10793 3.14207 3.18470 3.20747 3.21205 3.24750 3.27889 3.29808 3.34726 3.38167 3.39475 3.42180 3.44820 3.49254 3.53671 3.55014 3.58337 3.63351 3.67711 3.69152 3.77593 3.79905 3.80155 3.80384 3.81318 3.82573 3.84056 3.86264 3.87496 3.89650 3.90838 3.94485 3.96353 3.98033 4.03318 4.03670 4.04739 4.11238 4.17602 4.21023 4.25078 4.27395 4.34909 4.37723 4.43398 4.53402 4.59142 4.81446 4.85062 5.10697 5.32098 5.51754 23.61648 23.75698 23.89529 23.90465 23.92053 23.92747 23.96876 23.97830 23.99190 24.00506 24.02843 24.08673 24.09764 24.11307 24.18753 35.56780 35.60080 35.69680 35.72114 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 N N N N C 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 -0.101090 -0.164955 -0.088453 -0.246074 0.823173 -0.254781 -0.336184 -0.094163 -0.284746 -0.702945 -0.213289 -0.091608 -0.618815 0.449601 0.588202 -0.309115 -0.587805 -0.525206 -0.535489 0.163144 0.157876 0.179770 0.183876 0.166789 0.165948 0.165337 0.169432 0.181634 0.184457 0.162836 0.371585 0.175588 0.176896 0.169023 0.175668 0.167567 0.176317 -0.00000 -2.08480686e-01 8.76983935e-01 2.83840641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5299 2.2291 0.7215 2.4021 -85.2278 -111.0165 -108.8966 3.8525 2.3000 1.2231 16.4859 -9.3028 -7.1830 3.8525 2.3000 1.2231 113.4133 9.7601 0.9070 -4.2002 27.2753 -10.5943 -21.1302 0.9751 3.8477 -5.7744 -5918.5249 -1729.9307 -605.9171 -85.9919 85.6478 47.9702 5.7087 11.6154 9.6098 -1193.6457 -1145.8177 -387.3519 -5.1723 -8.5878 -11.8649 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -801.7000058 2.148E-9 4.515E-6 10.4857948,-7.4643232,-3.0214717,-1.1539831,-6.0371241,0.2665505 C01 [X(C15H18N4)] -0.2992846 -0.7200175 -0.5339795 0.000004432 -0.000008700 0.000002451 0.000009268 0.000003705 0.000004319 0.000013068 -0.000012724 0.000000311 0.000002795 -0.000011114 -0.000002609 0.000002674 0.000001436 0.000006471 -0.000001923 0.000000735 -0.000001659 -0.000000146 0.000000114 -0.000001794 -0.000001271 0.000000380 0.000001793 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-0.000005399 0.000000385 -0.000001041 -0.000005978 0.000000927 0.000000307 -0.000005208 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2273,1.3255,.8423;.278,.1734,.3147;1.8633,-1.155,-.6369;2.3916,1.1129,-.0554;-2.4298,.2273,.8679;-2.859,-.078,-.4391;-1.4839,1.3584,1.1167;-2.8976,-.5179,1.9564;-3.7506,-1.1431,-.6107;-2.376,.7192,-1.6246;-3.7792,-1.5792,1.7642;-4.2059,-1.8913,.474;-2.0491,2.6025,1.7313;3.1094,-1.3291,-1.0931;3.6418,.9267,-.5132;1.5688,.0614,-.1387;4.0464,-.2943,-1.047;3.451,-2.6771,-1.6533;4.5759,2.0959,-.4238;-2.5626,-.2634,2.9562;-4.0939,-1.3843,-1.6114;-2.4625,1.7942,-1.4429;-1.3221,.5119,-1.8367;-2.9518,.4741,-2.5186;-4.1304,-2.154,2.6135;-4.8952,-2.7124,.3113;-1.2768,3.3596,1.8748;-2.8406,3.0099,1.0929;-2.5088,2.3701,2.6979;5.0534,-.4375,-1.4155;-.3184,-.6387,.1868;3.2883,-3.4512,-.8978;2.7991,-2.9075,-2.5012;4.4889,-2.7209,-1.9854;4.6761,2.4182,.6168;5.5642,1.8504,-.8138;4.173,2.9421,-.9882; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization ferimzone_E CONF14 water EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2273,1.3255,.8423;.278,.1734,.3147;1.8633,-1.155,-.6369;2.3916,1.1129,-.0554;-2.4298,.2273,.8679;-2.859,-.078,-.4391;-1.4839,1.3584,1.1167;-2.8976,-.5179,1.9564;-3.7506,-1.1431,-.6107;-2.376,.7192,-1.6246;-3.7792,-1.5792,1.7642;-4.2059,-1.8913,.474;-2.0491,2.6025,1.7313;3.1094,-1.3291,-1.0931;3.6418,.9267,-.5132;1.5688,.0614,-.1387;4.0464,-.2943,-1.047;3.451,-2.6771,-1.6533;4.5759,2.0959,-.4238;-2.5626,-.2634,2.9562;-4.0939,-1.3843,-1.6114;-2.4625,1.7941,-1.4429;-1.3221,.5119,-1.8367;-2.9518,.4741,-2.5186;-4.1304,-2.154,2.6135;-4.8952,-2.7124,.3113;-1.2768,3.3596,1.8748;-2.8406,3.0099,1.0929;-2.5088,2.3701,2.6979;5.0534,-.4375,-1.4155;-.3184,-.6387,.1868;3.2883,-3.4512,-.8978;2.7991,-2.9075,-2.5012;4.4889,-2.7209,-1.9854;4.6761,2.4182,.6168;5.5642,1.8504,-.8138;4.173,2.9421,-.9882; Optimization ferimzone_E CONF14 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 14 14 14 14 12 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 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 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 2 2 2 2 0 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 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 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/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/water/CONF14/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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3642 1.2867 1.3727 1.0157 1.3383 1.3471 1.3443 1.3377 1.4091 1.4953 1.3996 1.3997 1.5081 1.4983 1.3931 1.0847 1.3941 1.085 1.0937 1.0948 1.0912 1.3943 1.084 1.0844 1.091 1.0955 1.0952 1.3968 1.4993 1.3927 1.4992 1.0818 1.0938 1.094 1.0906 1.094 1.0905 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 117.7609 123.0197 120.433 116.4433 116.5573 116.2295 120.7184 120.2782 118.9993 118.2045 121.1398 120.6556 124.2641 118.4968 117.2386 120.6542 119.2576 120.0876 121.4017 118.9319 119.6661 111.3217 111.1313 110.8739 107.1213 108.3699 107.863 119.4632 120.0602 120.4765 119.994 119.8171 120.1884 111.292 110.0168 110.1352 109.2643 109.1645 106.8588 121.1347 117.1621 121.7032 121.4772 116.8142 121.7085 113.6676 119.585 126.7474 117.8533 121.0141 121.1326 110.1358 110.0656 111.5134 107.3186 108.8744 108.8249 110.0973 111.5797 110.0562 108.8778 107.2541 108.8636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 173.4303 -2.7279 -1.3549 178.3623 -179.2195 0.788 -2.9189 177.0886 0.0853 -179.8701 -179.8539 0.138 0.233 -179.8866 179.6948 -0.2967 -179.6519 0.2473 -0.3934 179.5058 -74.1989 106.0806 106.5333 -73.1872 0.7604 -179.5102 -179.9685 -0.2391 -0.1761 179.5998 179.9241 -0.2999 -48.242 71.0767 -168.9668 131.6548 -109.0266 10.93 -0.0712 121.1832 -121.2798 179.666 -59.0796 58.4574 -0.5458 179.6016 179.7271 -0.1255 0.388 -179.8906 -179.3863 0.3351 -0.0244 -179.7447 179.8276 0.1073 -0.1294 179.9417 179.824 -0.1049 -58.2925 59.838 -179.2823 121.7523 -120.1172 0.7625 -0.0381 179.8906 -179.9126 0.0161 58.7681 179.78 -59.2541 -121.3519 -0.3399 120.626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00048 0.00077 0.00231 0.00259 0.00484 0.00915 0.01195 0.01259 0.01599 0.01715 0.01751 0.01824 0.02045 0.02101 0.02138 0.02273 0.02452 0.02463 0.02550 0.02683 0.02792 0.02803 0.02903 0.05247 0.05354 0.05381 0.05390 0.05545 0.05618 0.05623 0.05625 0.05770 0.06972 0.10820 0.11389 0.11670 0.12093 0.12132 0.12192 0.12193 0.12233 0.12423 0.12675 0.13671 0.14030 0.14152 0.14408 0.14687 0.14786 0.14811 0.14977 0.17249 0.17484 0.18813 0.19160 0.19272 0.19593 0.19835 0.20296 0.21263 0.21540 0.22139 0.22244 0.24429 0.25412 0.28859 0.30184 0.30432 0.31353 0.31928 0.31972 0.32784 0.32915 0.33168 0.33205 0.33234 0.33645 0.33729 0.33816 0.34317 0.34352 0.34381 0.34524 0.34834 0.35436 0.35563 0.35618 0.35784 0.35895 0.36353 0.38327 0.40984 0.42483 0.44324 0.45395 0.45879 0.45953 0.46106 0.48301 0.49799 0.50177 0.53231 0.57671 0.74210 Angle between quadratic step and forces= 76.52 degrees. 1 2 0.00046393 0.00000009 0.00000007 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 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 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 2.57794 2.43151 2.59399 1.91939 2.52901 2.54559 2.54039 2.52796 2.66289 2.82571 2.64485 2.64497 2.84980 2.83134 2.63259 2.04979 2.63456 2.05042 2.06673 2.06893 2.06209 2.63479 2.04852 2.04917 2.06171 2.07013 2.06970 2.63952 2.83332 2.63174 2.83302 2.04424 2.06704 2.06734 2.06085 2.06733 2.06079 2.06749 2.05532 2.14710 2.10195 2.03232 2.03431 2.02859 2.10693 2.09925 2.07693 2.06306 2.11429 2.10584 2.16882 2.06816 2.04620 2.10581 2.08144 2.09592 2.11886 2.07575 2.08857 1.94293 1.93961 1.93511 1.86962 1.89141 1.88256 2.08503 2.09545 2.10271 2.09429 2.09120 2.09768 1.94241 1.92016 1.92222 1.90702 1.90528 1.86504 2.11420 2.04486 2.12412 2.12018 2.03879 2.12421 1.98387 2.08715 2.21216 2.05693 2.11209 2.11416 1.92223 1.92101 1.94628 1.87306 1.90022 1.89935 1.92156 1.94743 1.92084 1.90028 1.87194 1.90003 3.02693 -0.04761 -0.02365 3.11301 -3.12797 0.01375 -0.05094 3.09078 0.00149 -3.13933 -3.13904 0.00241 0.00407 -3.13961 3.13627 -0.00518 -3.13552 0.00432 -0.00687 3.13297 -1.29502 1.85146 1.85936 -1.27736 0.01327 -3.13304 -3.14104 -0.00417 -0.00307 3.13461 3.14027 -0.00523 -0.84198 1.24052 -2.94903 2.29781 -1.90287 0.19076 -0.00124 2.11505 -2.11673 3.13576 -1.03113 1.02027 -0.00953 3.13464 3.13683 -0.00219 0.00677 -3.13968 -3.13088 0.00585 -0.00043 -3.13714 3.13858 0.00187 -0.00226 3.14058 3.13852 -0.00183 -1.01740 1.04437 -3.12907 2.12498 -2.09644 0.01331 -0.00067 3.13968 -3.14007 0.00028 1.02570 3.13775 -1.03418 -2.11799 -0.00593 2.10532 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -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 0.00001 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 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-0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00024 -0.00026 -0.00024 -0.00025 -0.00027 -0.00025 0.00048 0.00051 0.00052 0.00044 0.00047 0.00048 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00012 0.00012 -0.00044 -0.00051 -0.00038 -0.00057 -0.00064 -0.00051 -0.00001 -0.00001 0.00005 0.00005 -0.00003 -0.00000 -0.00006 -0.00009 -0.00006 -0.00012 2.57792 2.43151 2.59397 1.91939 2.52899 2.54562 2.54038 2.52794 2.66290 2.82571 2.64484 2.64496 2.84980 2.83134 2.63259 2.04979 2.63456 2.05042 2.06674 2.06893 2.06209 2.63479 2.04852 2.04917 2.06171 2.07013 2.06971 2.63953 2.83332 2.63174 2.83302 2.04424 2.06706 2.06734 2.06084 2.06732 2.06079 2.06750 2.05531 2.14711 2.10194 2.03233 2.03431 2.02861 2.10691 2.09925 2.07695 2.06306 2.11428 2.10585 2.16882 2.06816 2.04619 2.10581 2.08143 2.09593 2.11886 2.07576 2.08856 1.94292 1.93961 1.93512 1.86961 1.89142 1.88257 2.08503 2.09544 2.10271 2.09429 2.09120 2.09768 1.94241 1.92018 1.92221 1.90704 1.90526 1.86504 2.11421 2.04484 2.12413 2.12017 2.03879 2.12422 1.98388 2.08717 2.21214 2.05692 2.11209 2.11418 1.92217 1.92107 1.94630 1.87301 1.90019 1.89942 1.92160 1.94742 1.92083 1.90029 1.87194 1.89999 3.02685 -0.04790 -0.02366 3.11295 -3.12832 0.01353 -0.05108 3.09076 0.00154 -3.13941 -3.13895 0.00236 0.00408 -3.13966 3.13614 -0.00516 -3.13550 0.00432 -0.00687 3.13295 -1.29512 1.85140 1.85928 -1.27739 0.01328 -3.13305 -3.14106 -0.00421 -0.00307 3.13461 3.14028 -0.00522 -0.84222 1.24026 -2.94927 2.29756 -1.90314 0.19051 -0.00076 2.11556 -2.11621 3.13620 -1.03066 1.02075 -0.00953 3.13463 3.13684 -0.00218 0.00677 -3.13968 -3.13088 0.00585 -0.00043 -3.13714 3.13859 0.00187 -0.00228 3.14055 3.13864 -0.00171 -1.01783 1.04386 -3.12945 2.12441 -2.09708 0.01279 -0.00067 3.13967 -3.14002 0.00033 1.02566 3.13775 -1.03424 -2.11808 -0.00599 2.10520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001972 0.000464 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.808995e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1350.7320975934 37 37 37 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 -0.0319048667 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.364186 0.000000 3.565312 2.276709 0.000000 2.776640 2.342436 2.400081 0.000000 2.461297 2.764280 4.754608 4.988305 0.000000 3.246178 3.236034 4.847597 5.397609 1.409139 0.000000 1.286700 2.269753 4.538308 4.056369 1.495301 2.524732 0.000000 3.430738 3.641079 5.458687 5.889193 1.399592 2.435839 2.494788 0.000000 4.540872 4.338127 5.614015 6.566971 2.410189 1.399655 3.792010 2.776441 0.000000 3.327250 3.332034 4.739193 5.034660 2.541209 1.508052 2.952832 3.824409 2.526994 0.000000 4.680165 4.651221 6.146810 6.974081 2.426480 2.820466 3.783834 1.393104 2.414768 4.328481 0.000000 5.129629 4.938983 6.213792 7.268593 2.792526 2.436412 4.287508 2.407382 1.394149 3.816714 1.394270 0.000000 2.395832 3.649988 5.918934 5.013130 2.555697 3.542763 1.498278 3.241435 4.733870 3.862148 4.525580 5.140669 0.000000 4.682470 3.500836 1.338292 2.748613 6.078683 6.133029 5.762276 6.785329 6.879437 5.879375 7.461829 7.502288 7.074159 0.000000 4.119005 3.545148 2.740745 1.344315 6.265888 6.578372 5.395942 7.137892 7.677340 6.123093 8.157074 8.396531 6.342922 2.389168 0.000000 2.405435 1.372682 1.347067 1.337738 4.126707 4.440127 3.546445 4.967252 5.474467 4.266370 5.908802 6.126601 4.800308 2.284211 2.277355 0.000000 4.945499 4.034135 2.382233 2.387849 6.773566 6.935510 6.164266 7.569025 7.855263 6.527530 8.413970 8.541932 7.298366 1.396772 1.392658 2.662775 0.000000 5.981598 4.697562 2.423018 4.247343 7.026898 6.931558 6.950733 7.615628 7.436684 6.744637 8.072262 7.985689 8.341563 1.499328 3.784690 3.651954 2.529835 0.000000 5.026587 4.765817 4.239288 2.423415 7.364775 7.746162 6.295892 8.267386 8.936262 7.187923 9.386232 9.686223 6.985096 3.785350 1.499170 3.641824 2.526208 5.055581 0.000000 3.528070 3.903532 5.770090 5.958914 2.149274 3.413248 2.679152 1.084702 3.861105 4.688768 2.152307 3.392890 3.158690 7.050058 7.207508 5.172283 7.726988 7.952222 8.243099 0.000000 5.321118 5.024867 6.040719 7.121694 3.393129 2.146094 4.666517 3.861439 1.085036 2.715835 3.395777 2.149037 5.590063 7.222066 8.147831 6.026976 8.232333 7.654988 9.417360 4.946095 0.000000 3.230806 3.636772 5.297142 5.094287 2.792149 2.160953 2.774699 4.134019 3.313519 1.093668 4.837259 4.505186 3.301536 6.397062 6.235313 4.577598 6.847235 7.416640 7.118175 4.857585 3.576635 0.000000 3.006304 2.702469 3.790114 4.162452 2.936528 2.159471 3.076578 4.234417 3.184313 1.094831 4.834946 4.408053 4.198810 4.855923 5.154027 3.382798 5.485880 5.743377 6.268312 5.011208 3.365855 1.760617 0.000000 4.409498 4.306893 5.420344 5.918412 3.435380 2.153523 4.018922 4.583913 2.625520 1.091212 4.821066 4.015377 4.838034 6.482384 6.906665 5.125407 7.192467 7.188557 7.980273 5.537935 2.362385 1.771742 1.767010 0.000000 5.520803 5.489611 6.891150 7.767436 3.407346 3.904489 4.645620 2.151457 3.400271 5.412509 1.084028 2.156908 5.266342 8.175178 8.926077 6.705518 9.149815 8.715389 10.153155 2.479893 4.294587 5.901271 5.899019 5.885108 0.000000 6.194896 5.923689 7.000161 8.238043 3.876867 3.413167 5.371880 3.393064 2.150099 4.676543 2.154151 1.084373 6.193919 8.243722 9.316839 7.048398 9.361913 8.574425 10.647142 4.293491 2.470374 5.413383 5.270415 4.683888 2.489346 0.000000 2.510945 3.873340 6.045652 4.714935 3.486287 4.435526 2.149948 4.203357 5.707160 4.519507 5.537718 6.173624 1.091008 7.073163 5.984480 4.798870 7.086925 8.440491 6.413577 3.993636 6.526363 3.855324 4.678308 5.516639 6.252123 7.239240 0.000000 3.119197 4.286816 6.516536 5.682730 2.821737 3.447083 2.137409 3.632378 4.580201 3.584481 4.732033 5.125364 1.095467 7.681600 6.995764 5.445450 7.932732 8.914539 7.624933 3.776788 5.309713 2.837517 4.138684 4.414264 5.535579 6.130072 1.782969 0.000000 3.120853 4.274490 6.531638 5.759810 2.818971 3.994555 2.138725 3.006900 4.983169 4.629014 4.252451 5.097631 1.095237 7.721316 7.086920 5.477491 8.005901 8.940218 7.746764 2.646742 5.931110 4.180961 5.042235 5.568037 4.806762 6.101085 1.781678 1.759406 0.000000 6.007586 5.115779 3.361213 3.367236 7.852046 7.980509 7.236972 8.636801 8.868861 7.521821 9.456698 9.561278 8.342004 2.162928 2.160448 3.744542 1.081768 2.764134 2.762107 8.783250 9.198245 7.840256 6.459560 8.132127 10.174572 10.350468 8.081735 8.971695 9.054766 0.000000 2.072761 1.015697 2.388474 3.235898 2.381628 2.675962 2.492345 3.130235 3.559581 3.059241 3.917908 4.094375 3.985754 3.723447 4.315524 2.039026 4.548927 4.663668 5.639580 3.584273 4.247760 3.629336 2.534951 3.936026 4.766197 5.026219 4.444581 4.527161 4.489616 5.609280 0.000000 6.180974 4.865199 2.715018 4.726983 7.024717 7.026992 7.068593 7.417316 7.413274 7.071415 7.780787 7.776765 8.488059 2.138593 4.408935 3.983918 3.250065 1.093829 5.714235 7.697316 7.699234 7.802742 6.151722 7.548122 8.309614 8.305299 8.655291 9.125376 8.967896 3.530736 4.700504 0.000000 6.185142 4.876162 2.724418 4.723426 6.965605 6.653757 7.044932 7.617916 7.041737 6.379868 7.951853 7.678156 8.472217 2.137833 4.400300 3.988634 3.240199 1.093990 5.701386 8.094563 7.115143 7.135102 5.396106 6.671470 8.645580 8.194558 8.662425 8.929673 9.113558 3.515890 4.700123 1.762305 0.000000 6.827257 5.603488 3.341284 4.777134 8.043757 7.960358 7.870082 8.657435 8.501100 7.687053 9.150097 9.073893 9.213975 2.153264 4.023638 4.436051 2.639055 1.090556 5.064336 8.954448 8.694255 8.306711 6.651351 8.115177 9.785889 9.661058 9.225831 9.799958 9.839660 2.420250 5.671307 1.776952 1.776533 0.000000 5.028671 4.947072 4.717110 2.715611 7.440218 8.007681 6.270472 8.232581 9.230342 7.592295 9.422739 9.873267 6.819398 4.406853 2.138088 3.972473 3.243850 5.711131 1.093985 8.066128 9.815088 7.455956 6.755164 8.473212 10.121585 10.863985 6.156721 7.554923 7.480320 3.525245 5.871506 6.218500 6.450390 5.763414 0.000000 6.046461 5.659519 4.770796 3.344331 8.328725 8.649252 7.324317 9.213325 9.786164 8.061297 10.281475 10.541058 8.062652 4.026588 2.153916 4.429429 2.637774 5.066470 1.090523 9.204733 10.216571 8.051531 7.089396 8.793379 11.034878 11.466699 7.503714 8.696026 8.819057 2.420162 6.465477 5.770072 5.755880 4.840008 1.777089 0.000000 5.032502 4.953160 4.716333 2.718317 7.376452 7.672710 6.240127 8.404451 8.922702 6.945174 9.552764 9.782878 6.798942 4.402820 2.137635 3.975112 3.239379 5.704307 1.094071 8.438121 9.351278 6.749355 6.068078 7.693865 10.386970 10.765403 6.170164 7.316113 7.652475 3.518359 5.863036 6.454806 6.196238 5.758749 1.761765 1.777001 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3305,-1.5062,-.2269;.226,-.2619,-.2805;1.9197,1.2592,-.2477;2.4083,-1.0828,-.0564;-2.5326,-.4078,-.1783;-2.6839,.3726,.9852;-1.6142,-1.5877,-.1925;-3.2549,-.0961,-1.3359;-3.563,1.4608,.9422;-1.9237,.0477,2.2465;-4.1197,.9958,-1.3611;-4.2724,1.7762,-.2158;-2.2438,-2.9471,-.1711;3.2259,1.539,-.167;3.7184,-.7913,.0204;1.5779,-.0425,-.1892;4.1751,.5233,-.0312;3.6214,2.984,-.2276;4.6611,-1.9478,.1668;-3.1317,-.7127,-2.2197;-3.6935,2.0658,1.8334;-2.0006,-1.0146,2.4947;-.8588,.2765,2.1354;-2.3042,.6264,3.0898;-4.6695,1.2322,-2.2649;-4.9456,2.6263,-.2211;-1.4884,-3.734,-.1898;-2.8614,-3.0602,.7266;-2.9099,-3.0677,-1.0322;5.2305,.7517,.0329;-.3636,.5635,-.334;3.267,3.4326,-1.1602;3.1574,3.535,.5957;4.7034,3.1054,-.1666;4.5494,-2.6332,-.6785;5.6986,-1.6156,.217;4.4257,-2.5111,1.0747; 0.6762860 0.2021415 0.1740497 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= 526 RedAO= T EigKep= 1.42D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.21D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.700005771762 -801.700005772 1 7.981017934574e+02 -4.565095829092e+03 1.614587570314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11461 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686593480. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 138601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 2.99D+02 8.99D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 4.20D+01 1.06D+00. 111 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 3.25D-01 5.47D-02. 111 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 1.16D-03 3.39D-03. 111 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 2.97D-06 9.30D-05. 100 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 4.95D-09 4.86D-06. 36 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 5.44D-12 1.79D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 7.86D-15 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 694 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.973 -7.994 321.852 22.173 3.994 245.800 375.670 -11.842 333.027 23.092 5.761 260.503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21533.900S Mon Feb 6 15:19:54 2023 -14.36742 -14.35080 -14.31052 -14.30835 -10.27906 -10.22928 -10.22893 -10.22085 -10.19098 -10.18775 -10.17951 -10.17644 -10.17493 -10.17405 -10.16771 -10.16419 -10.16287 -10.16241 -10.16084 -1.03671 -0.98115 -0.89764 -0.87740 -0.85551 -0.79293 -0.77667 -0.75863 -0.74330 -0.72275 -0.70182 -0.68792 -0.63732 -0.63301 -0.61284 -0.59468 -0.57006 -0.53570 -0.53147 -0.51517 -0.48141 -0.47728 -0.47170 -0.46117 -0.43970 -0.42714 -0.42578 -0.41964 -0.41662 -0.41294 -0.40748 -0.40473 -0.40149 -0.39242 -0.38856 -0.38581 -0.37411 -0.36854 -0.36076 -0.35247 -0.34616 -0.32189 -0.30145 -0.29099 -0.28721 -0.26145 -0.25847 -0.25241 -0.21898 -0.04225 -0.03235 -0.01748 -0.01551 0.00248 0.01342 0.01603 0.01937 0.02469 0.02844 0.03561 0.04185 0.04248 0.04646 0.05076 0.05185 0.05735 0.06136 0.06811 0.07031 0.07300 0.07717 0.07859 0.08076 0.08789 0.08870 0.09445 0.09774 0.10309 0.10672 0.11126 0.11225 0.11490 0.12074 0.12390 0.12896 0.13136 0.13613 0.13843 0.14323 0.14558 0.15022 0.15522 0.15713 0.16154 0.16332 0.16635 0.17034 0.17513 0.17940 0.17985 0.18504 0.18666 0.18822 0.19074 0.19506 0.19869 0.20074 0.20299 0.20566 0.20941 0.21568 0.21841 0.21929 0.22305 0.22686 0.22886 0.23098 0.23145 0.23398 0.23820 0.24237 0.24590 0.24783 0.25043 0.25443 0.25864 0.26343 0.26555 0.26866 0.27134 0.27522 0.27647 0.28051 0.28543 0.28672 0.29406 0.29794 0.29988 0.30318 0.30824 0.31179 0.31703 0.31998 0.32514 0.33047 0.33079 0.33709 0.34088 0.35206 0.35362 0.36007 0.36854 0.37069 0.37790 0.38686 0.39095 0.39728 0.40546 0.41212 0.41520 0.42086 0.42960 0.43679 0.44686 0.45294 0.45871 0.46594 0.47745 0.48042 0.48554 0.49011 0.49784 0.50452 0.51971 0.52456 0.54079 0.55056 0.55486 0.55702 0.56564 0.56744 0.57187 0.58037 0.58719 0.58893 0.59919 0.60245 0.60603 0.61064 0.61497 0.62047 0.63011 0.63401 0.63948 0.64158 0.65518 0.65710 0.66233 0.66890 0.67732 0.67964 0.68693 0.69836 0.70596 0.70995 0.71322 0.71617 0.72194 0.72543 0.73514 0.73729 0.74346 0.74618 0.74655 0.75581 0.76477 0.77352 0.78241 0.78369 0.79965 0.81141 0.81936 0.82974 0.83436 0.83895 0.84784 0.84998 0.85337 0.86439 0.87565 0.89465 0.89596 0.90583 0.91888 0.92677 0.93648 0.94315 0.94894 0.95666 0.96349 0.96968 0.97344 0.97922 0.98146 0.99754 0.99959 1.00996 1.01969 1.02197 1.02456 1.03392 1.04465 1.04875 1.05522 1.07555 1.08224 1.10130 1.10658 1.11268 1.12506 1.14744 1.16166 1.17835 1.21649 1.22782 1.23932 1.24321 1.24777 1.27494 1.31607 1.32459 1.34009 1.34305 1.36623 1.36917 1.37505 1.38783 1.40571 1.41495 1.42484 1.44171 1.45624 1.46159 1.46604 1.47349 1.49157 1.49964 1.50516 1.50618 1.51073 1.51695 1.53258 1.54731 1.55117 1.56226 1.56513 1.56667 1.57156 1.57507 1.58698 1.58761 1.59907 1.61364 1.61680 1.62154 1.62470 1.62941 1.64708 1.65743 1.67134 1.67476 1.69071 1.69887 1.70149 1.70830 1.73293 1.75071 1.75473 1.75655 1.76854 1.78107 1.78575 1.79766 1.80740 1.81986 1.82850 1.83283 1.83351 1.84323 1.85622 1.86536 1.88109 1.89270 1.91257 1.92397 1.92926 1.93699 1.94842 1.95319 1.96141 1.96843 1.98726 2.00435 2.01388 2.02775 2.04118 2.05309 2.05418 2.06206 2.07209 2.07957 2.10715 2.12910 2.15357 2.16603 2.18039 2.18937 2.20638 2.20926 2.22980 2.23352 2.23650 2.25279 2.26457 2.30284 2.32001 2.34035 2.35648 2.36127 2.37726 2.40038 2.40615 2.41201 2.41511 2.42094 2.45181 2.46148 2.46641 2.47466 2.48523 2.49244 2.51407 2.51739 2.52857 2.53148 2.53930 2.54519 2.55617 2.55884 2.57702 2.58441 2.59227 2.61003 2.61152 2.63986 2.64253 2.64588 2.66146 2.66611 2.68102 2.68771 2.70194 2.70977 2.71578 2.72059 2.73630 2.73932 2.75087 2.75653 2.76891 2.77921 2.79013 2.79808 2.80528 2.81930 2.83091 2.83995 2.86319 2.87024 2.87769 2.90459 2.91898 2.92846 2.94015 2.94592 2.95755 2.96426 2.97619 2.98918 3.00649 3.01352 3.02285 3.02904 3.04730 3.08269 3.10793 3.14207 3.18470 3.20747 3.21205 3.24750 3.27889 3.29808 3.34726 3.38167 3.39475 3.42180 3.44820 3.49254 3.53671 3.55014 3.58337 3.63351 3.67711 3.69152 3.77593 3.79905 3.80155 3.80384 3.81318 3.82573 3.84056 3.86264 3.87496 3.89650 3.90838 3.94485 3.96353 3.98033 4.03318 4.03670 4.04739 4.11238 4.17602 4.21023 4.25078 4.27395 4.34909 4.37723 4.43398 4.53402 4.59142 4.81446 4.85062 5.10697 5.32098 5.51754 23.61648 23.75698 23.89529 23.90465 23.92053 23.92747 23.96876 23.97830 23.99190 24.00506 24.02843 24.08673 24.09764 24.11307 24.18753 35.56780 35.60080 35.69680 35.72114 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 N N N N C 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 -0.101090 -0.164955 -0.088452 -0.246074 0.823173 -0.254781 -0.336184 -0.094163 -0.284746 -0.702945 -0.213289 -0.091609 -0.618815 0.449601 0.588202 -0.309115 -0.587805 -0.525206 -0.535489 0.163144 0.157876 0.179770 0.183877 0.166789 0.165948 0.165337 0.169432 0.181634 0.184457 0.162836 0.371585 0.175588 0.176896 0.169023 0.175668 0.167567 0.176317 -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 N N N N C C C C C C C C C C C C C C C -0.101090 0.206630 -0.088452 -0.246074 0.823173 -0.254781 -0.336184 0.068982 -0.126871 -0.172509 -0.047341 0.073728 -0.083293 0.449601 0.588202 -0.309115 -0.424970 -0.003698 -0.015938 0.00000 -2.08480940e-01 8.76984043e-01 2.83840114e-01 3.85972879e+02 -7.99358278e+00 3.21852413e+02 2.21727430e+01 3.99370174e+00 2.45799621e+02 -5.6698 -0.0005 0.0002 0.0005 8.4521 11.1603 20.1700 28.6607 42.3552 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8638 28.5077 42.3216 60.1972 63.9432 80.3025 107.0588 113.5343 153.4819 166.4781 174.0587 178.1619 204.7137 215.4319 238.4475 265.5141 308.7451 344.5231 346.9678 400.1953 419.5824 473.2798 494.1576 501.0250 538.8547 555.3589 566.1261 572.6808 582.9420 629.7604 641.3441 656.1209 714.7717 746.1828 760.6689 779.4535 802.9544 824.0158 838.6110 884.2617 962.2673 967.6309 982.6479 1009.2591 1010.4906 1013.2494 1028.2432 1040.1083 1046.7696 1050.6916 1058.7259 1060.4941 1064.1245 1075.1736 1099.5831 1150.4851 1171.1796 1182.2610 1206.8675 1221.5016 1262.0827 1298.2137 1302.9922 1320.2464 1358.7528 1373.2896 1395.8881 1399.2575 1405.2518 1412.6773 1451.4937 1454.2976 1459.8790 1460.6040 1460.7371 1462.1946 1470.3324 1472.4474 1481.1212 1484.0346 1510.6306 1553.0571 1577.3643 1604.5741 1610.0503 1635.5750 1673.5909 3017.9086 3025.0561 3033.1044 3034.1982 3067.7881 3076.5835 3088.7686 3090.2997 3110.5210 3117.3674 3123.6123 3124.4678 3162.8074 3169.1174 3178.9868 3191.6399 3205.3202 3516.3981 4.2662 3.6280 4.4103 1.1138 3.3878 1.0652 3.1378 1.2207 4.0434 2.6644 2.8218 1.1784 4.6375 4.8113 3.0690 3.0429 2.9882 3.6744 4.5008 3.3582 3.9658 2.7886 2.8180 1.3163 4.9408 4.6777 4.7411 3.3706 3.9568 4.4732 4.4385 3.3311 4.9491 1.8924 3.9812 1.9230 6.8977 4.6713 1.2299 1.3246 3.1836 1.3901 3.3737 1.3143 3.3738 1.6618 1.7440 1.5607 1.5846 1.6743 1.6095 1.9610 1.8340 2.7161 3.2898 1.6616 3.3456 1.1064 1.4601 2.6264 7.8714 3.6074 1.8417 4.1914 3.5026 1.8677 1.2854 1.2731 1.4774 1.2273 1.0689 1.0893 1.4600 1.0425 1.0434 1.2981 1.2729 1.0671 2.4946 1.4991 2.4133 2.3547 6.5713 5.8434 5.0370 5.7079 8.5580 1.0370 1.0386 1.0374 1.0374 1.0999 1.0995 1.1006 1.1007 1.1014 1.1020 1.1024 1.1023 1.0874 1.0890 1.0931 1.0980 1.0934 1.0771 0.0009 0.0017 0.0047 0.0024 0.0082 0.0040 0.0212 0.0093 0.0561 0.0435 0.0504 0.0220 0.1145 0.1316 0.1028 0.1264 0.1678 0.2570 0.3192 0.3169 0.4114 0.3680 0.4054 0.1947 0.8453 0.8500 0.8953 0.6513 0.7922 1.0453 1.0757 0.8449 1.4897 0.6208 1.3572 0.6884 2.6202 1.8688 0.5096 0.6103 1.7368 0.7669 1.9193 0.7888 2.0297 1.0052 1.0864 0.9948 1.0230 1.0890 1.0630 1.2994 1.2236 1.8499 2.3435 1.2958 2.7038 0.9112 1.2530 2.3089 7.3872 3.5821 1.8422 4.3045 3.8099 2.0753 1.4757 1.4686 1.7189 1.4431 1.3269 1.3574 1.8334 1.3103 1.3118 1.6352 1.6213 1.3631 3.2243 1.9452 3.2447 3.3463 9.6332 8.8641 7.6931 8.9964 14.1228 5.5648 5.5996 5.6230 5.6269 6.0988 6.1318 6.1865 6.1931 6.2789 6.3099 6.3372 6.3404 6.4091 6.4441 6.5088 6.5898 6.6188 7.8470 1.4759 0.6953 1.4906 0.0685 6.9071 1.3785 2.8401 0.9133 5.6717 2.2772 0.1115 0.5925 0.2327 1.1228 19.3160 2.9609 0.4226 1.6822 6.9139 6.0993 7.6088 22.4524 35.8968 114.3299 8.3017 16.8283 1.4191 0.4539 2.8634 11.5785 5.3944 5.7389 1.1847 54.6540 13.3797 81.0144 15.6443 2.0482 33.7189 0.7090 27.9196 2.1339 9.5985 0.0196 21.6851 1.7360 5.2896 10.5928 7.1093 27.5404 0.5912 19.9496 9.4597 28.0771 116.8222 62.1416 197.0629 1.5897 22.4325 5.1698 32.5311 86.5298 12.8891 26.9181 390.1890 123.0304 44.4487 4.4655 3.6349 2.4506 21.4720 89.2454 17.0214 9.3059 24.2273 43.3924 229.4403 21.7564 258.6416 48.3677 11.6474 984.0095 866.6133 8.3629 590.3257 9.5165 14.9466 30.4122 28.3313 15.7659 10.0177 18.6579 18.4814 13.5538 14.4547 29.2381 29.0322 28.3202 24.8816 7.4216 1.8894 28.3196 22.9273 2.8605 116.2208 -0.01 -0.02 -0.14 -0.01 -0.02 -0.18 -0.02 -0.01 -0.09 -0.02 0.00 0.02 -0.00 -0.01 -0.02 0.11 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Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 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oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaus #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 ferimzone_E CONF14 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 14 14 14 14 12 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 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 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 2 2 2 2 0 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 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 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 545 A 526 A 526 828 545 68 68 1350.7320975934 37 37 37 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 -0.0319048667 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.364186 0.000000 3.565312 2.276709 0.000000 2.776640 2.342436 2.400081 0.000000 2.461297 2.764280 4.754608 4.988305 0.000000 3.246178 3.236034 4.847597 5.397609 1.409139 0.000000 1.286700 2.269753 4.538308 4.056369 1.495301 2.524732 0.000000 3.430738 3.641079 5.458687 5.889193 1.399592 2.435839 2.494788 0.000000 4.540872 4.338127 5.614015 6.566971 2.410189 1.399655 3.792010 2.776441 0.000000 3.327250 3.332034 4.739193 5.034660 2.541209 1.508052 2.952832 3.824409 2.526994 0.000000 4.680165 4.651221 6.146810 6.974081 2.426480 2.820466 3.783834 1.393104 2.414768 4.328481 0.000000 5.129629 4.938983 6.213792 7.268593 2.792526 2.436412 4.287508 2.407382 1.394149 3.816714 1.394270 0.000000 2.395832 3.649988 5.918934 5.013130 2.555697 3.542763 1.498278 3.241435 4.733870 3.862148 4.525580 5.140669 0.000000 4.682470 3.500836 1.338292 2.748613 6.078683 6.133029 5.762276 6.785329 6.879437 5.879375 7.461829 7.502288 7.074159 0.000000 4.119005 3.545148 2.740745 1.344315 6.265888 6.578372 5.395942 7.137892 7.677340 6.123093 8.157074 8.396531 6.342922 2.389168 0.000000 2.405435 1.372682 1.347067 1.337738 4.126707 4.440127 3.546445 4.967252 5.474467 4.266370 5.908802 6.126601 4.800308 2.284211 2.277355 0.000000 4.945499 4.034135 2.382233 2.387849 6.773566 6.935510 6.164266 7.569025 7.855263 6.527530 8.413970 8.541932 7.298366 1.396772 1.392658 2.662775 0.000000 5.981598 4.697562 2.423018 4.247343 7.026898 6.931558 6.950733 7.615628 7.436684 6.744637 8.072262 7.985689 8.341563 1.499328 3.784690 3.651954 2.529835 0.000000 5.026587 4.765817 4.239288 2.423415 7.364775 7.746162 6.295892 8.267386 8.936262 7.187923 9.386232 9.686223 6.985096 3.785350 1.499170 3.641824 2.526208 5.055581 0.000000 3.528070 3.903532 5.770090 5.958914 2.149274 3.413248 2.679152 1.084702 3.861105 4.688768 2.152307 3.392890 3.158690 7.050058 7.207508 5.172283 7.726988 7.952222 8.243099 0.000000 5.321118 5.024867 6.040719 7.121694 3.393129 2.146094 4.666517 3.861439 1.085036 2.715835 3.395777 2.149037 5.590063 7.222066 8.147831 6.026976 8.232333 7.654988 9.417360 4.946095 0.000000 3.230806 3.636772 5.297142 5.094287 2.792149 2.160953 2.774699 4.134019 3.313519 1.093668 4.837259 4.505186 3.301536 6.397062 6.235313 4.577598 6.847235 7.416640 7.118175 4.857585 3.576635 0.000000 3.006304 2.702469 3.790114 4.162452 2.936528 2.159471 3.076578 4.234417 3.184313 1.094831 4.834946 4.408053 4.198810 4.855923 5.154027 3.382798 5.485880 5.743377 6.268312 5.011208 3.365855 1.760617 0.000000 4.409498 4.306893 5.420344 5.918412 3.435380 2.153523 4.018922 4.583913 2.625520 1.091212 4.821066 4.015377 4.838034 6.482384 6.906665 5.125407 7.192467 7.188557 7.980273 5.537935 2.362385 1.771742 1.767010 0.000000 5.520803 5.489611 6.891150 7.767436 3.407346 3.904489 4.645620 2.151457 3.400271 5.412509 1.084028 2.156908 5.266342 8.175178 8.926077 6.705518 9.149815 8.715389 10.153155 2.479893 4.294587 5.901271 5.899019 5.885108 0.000000 6.194896 5.923689 7.000161 8.238043 3.876867 3.413167 5.371880 3.393064 2.150099 4.676543 2.154151 1.084373 6.193919 8.243722 9.316839 7.048398 9.361913 8.574425 10.647142 4.293491 2.470374 5.413383 5.270415 4.683888 2.489346 0.000000 2.510945 3.873340 6.045652 4.714935 3.486287 4.435526 2.149948 4.203357 5.707160 4.519507 5.537718 6.173624 1.091008 7.073163 5.984480 4.798870 7.086925 8.440491 6.413577 3.993636 6.526363 3.855324 4.678308 5.516639 6.252123 7.239240 0.000000 3.119197 4.286816 6.516536 5.682730 2.821737 3.447083 2.137409 3.632378 4.580201 3.584481 4.732033 5.125364 1.095467 7.681600 6.995764 5.445450 7.932732 8.914539 7.624933 3.776788 5.309713 2.837517 4.138684 4.414264 5.535579 6.130072 1.782969 0.000000 3.120853 4.274490 6.531638 5.759810 2.818971 3.994555 2.138725 3.006900 4.983169 4.629014 4.252451 5.097631 1.095237 7.721316 7.086920 5.477491 8.005901 8.940218 7.746764 2.646742 5.931110 4.180961 5.042235 5.568037 4.806762 6.101085 1.781678 1.759406 0.000000 6.007586 5.115779 3.361213 3.367236 7.852046 7.980509 7.236972 8.636801 8.868861 7.521821 9.456698 9.561278 8.342004 2.162928 2.160448 3.744542 1.081768 2.764134 2.762107 8.783250 9.198245 7.840256 6.459560 8.132127 10.174572 10.350468 8.081735 8.971695 9.054766 0.000000 2.072761 1.015697 2.388474 3.235898 2.381628 2.675962 2.492345 3.130235 3.559581 3.059241 3.917908 4.094375 3.985754 3.723447 4.315524 2.039026 4.548927 4.663668 5.639580 3.584273 4.247760 3.629336 2.534951 3.936026 4.766197 5.026219 4.444581 4.527161 4.489616 5.609280 0.000000 6.180974 4.865199 2.715018 4.726983 7.024717 7.026992 7.068593 7.417316 7.413274 7.071415 7.780787 7.776765 8.488059 2.138593 4.408935 3.983918 3.250065 1.093829 5.714235 7.697316 7.699234 7.802742 6.151722 7.548122 8.309614 8.305299 8.655291 9.125376 8.967896 3.530736 4.700504 0.000000 6.185142 4.876162 2.724418 4.723426 6.965605 6.653757 7.044932 7.617916 7.041737 6.379868 7.951853 7.678156 8.472217 2.137833 4.400300 3.988634 3.240199 1.093990 5.701386 8.094563 7.115143 7.135102 5.396106 6.671470 8.645580 8.194558 8.662425 8.929673 9.113558 3.515890 4.700123 1.762305 0.000000 6.827257 5.603488 3.341284 4.777134 8.043757 7.960358 7.870082 8.657435 8.501100 7.687053 9.150097 9.073893 9.213975 2.153264 4.023638 4.436051 2.639055 1.090556 5.064336 8.954448 8.694255 8.306711 6.651351 8.115177 9.785889 9.661058 9.225831 9.799958 9.839660 2.420250 5.671307 1.776952 1.776533 0.000000 5.028671 4.947072 4.717110 2.715611 7.440218 8.007681 6.270472 8.232581 9.230342 7.592295 9.422739 9.873267 6.819398 4.406853 2.138088 3.972473 3.243850 5.711131 1.093985 8.066128 9.815088 7.455956 6.755164 8.473212 10.121585 10.863985 6.156721 7.554923 7.480320 3.525245 5.871506 6.218500 6.450390 5.763414 0.000000 6.046461 5.659519 4.770796 3.344331 8.328725 8.649252 7.324317 9.213325 9.786164 8.061297 10.281475 10.541058 8.062652 4.026588 2.153916 4.429429 2.637774 5.066470 1.090523 9.204733 10.216571 8.051531 7.089396 8.793379 11.034878 11.466699 7.503714 8.696026 8.819057 2.420162 6.465477 5.770072 5.755880 4.840008 1.777089 0.000000 5.032502 4.953160 4.716333 2.718317 7.376452 7.672710 6.240127 8.404451 8.922702 6.945174 9.552764 9.782878 6.798942 4.402820 2.137635 3.975112 3.239379 5.704307 1.094071 8.438121 9.351278 6.749355 6.068078 7.693865 10.386970 10.765403 6.170164 7.316113 7.652475 3.518359 5.863036 6.454806 6.196238 5.758749 1.761765 1.777001 0.000000 C15H18N4 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 0 236.18729999999988 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0.6762860 0.2021415 0.1740497 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= 526 RedAO= T EigKep= 1.42D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.21D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.700005771836 -801.700005772 1 7.981017929394e+02 -4.565095829100e+03 1.614587570840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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. PT264.600S Mon Feb 6 15:20:31 2023 -14.36742 -14.35080 -14.31052 -14.30835 -10.27906 -10.22928 -10.22893 -10.22085 -10.19098 -10.18775 -10.17951 -10.17644 -10.17493 -10.17405 -10.16771 -10.16419 -10.16287 -10.16241 -10.16084 -1.03671 -0.98115 -0.89764 -0.87740 -0.85551 -0.79293 -0.77667 -0.75863 -0.74330 -0.72275 -0.70182 -0.68792 -0.63732 -0.63301 -0.61284 -0.59468 -0.57006 -0.53570 -0.53147 -0.51517 -0.48141 -0.47728 -0.47170 -0.46117 -0.43970 -0.42714 -0.42578 -0.41964 -0.41662 -0.41294 -0.40748 -0.40473 -0.40149 -0.39242 -0.38856 -0.38581 -0.37411 -0.36853 -0.36076 -0.35247 -0.34616 -0.32189 -0.30145 -0.29099 -0.28721 -0.26145 -0.25847 -0.25241 -0.21898 -0.04225 -0.03235 -0.01748 -0.01551 0.00248 0.01342 0.01603 0.01937 0.02469 0.02844 0.03561 0.04185 0.04248 0.04646 0.05076 0.05185 0.05735 0.06136 0.06811 0.07031 0.07300 0.07717 0.07859 0.08076 0.08789 0.08870 0.09445 0.09774 0.10309 0.10672 0.11126 0.11225 0.11490 0.12074 0.12390 0.12896 0.13136 0.13613 0.13843 0.14323 0.14558 0.15022 0.15522 0.15713 0.16154 0.16332 0.16635 0.17034 0.17513 0.17940 0.17985 0.18504 0.18666 0.18822 0.19074 0.19506 0.19869 0.20074 0.20299 0.20566 0.20941 0.21568 0.21841 0.21929 0.22305 0.22686 0.22886 0.23098 0.23145 0.23398 0.23820 0.24237 0.24590 0.24783 0.25043 0.25443 0.25864 0.26343 0.26555 0.26866 0.27134 0.27522 0.27647 0.28051 0.28543 0.28672 0.29406 0.29794 0.29988 0.30318 0.30824 0.31179 0.31703 0.31998 0.32514 0.33047 0.33079 0.33709 0.34088 0.35206 0.35362 0.36007 0.36854 0.37069 0.37790 0.38686 0.39095 0.39728 0.40546 0.41212 0.41520 0.42086 0.42960 0.43679 0.44686 0.45294 0.45871 0.46594 0.47745 0.48042 0.48554 0.49011 0.49784 0.50452 0.51971 0.52456 0.54079 0.55056 0.55486 0.55702 0.56564 0.56744 0.57187 0.58037 0.58719 0.58893 0.59919 0.60245 0.60603 0.61064 0.61497 0.62047 0.63011 0.63401 0.63948 0.64158 0.65518 0.65710 0.66233 0.66890 0.67732 0.67964 0.68693 0.69836 0.70596 0.70995 0.71322 0.71617 0.72194 0.72543 0.73514 0.73729 0.74346 0.74618 0.74655 0.75581 0.76477 0.77352 0.78241 0.78369 0.79965 0.81141 0.81936 0.82974 0.83436 0.83895 0.84784 0.84998 0.85337 0.86439 0.87565 0.89465 0.89596 0.90583 0.91888 0.92677 0.93648 0.94315 0.94894 0.95666 0.96349 0.96968 0.97344 0.97922 0.98146 0.99754 0.99959 1.00996 1.01969 1.02197 1.02456 1.03392 1.04465 1.04875 1.05522 1.07555 1.08224 1.10130 1.10658 1.11268 1.12506 1.14744 1.16166 1.17835 1.21649 1.22782 1.23932 1.24321 1.24777 1.27494 1.31607 1.32459 1.34009 1.34305 1.36623 1.36917 1.37505 1.38783 1.40571 1.41495 1.42484 1.44171 1.45624 1.46159 1.46604 1.47349 1.49157 1.49964 1.50516 1.50618 1.51073 1.51695 1.53258 1.54731 1.55117 1.56226 1.56513 1.56667 1.57156 1.57507 1.58698 1.58761 1.59907 1.61364 1.61680 1.62154 1.62470 1.62941 1.64708 1.65743 1.67134 1.67476 1.69071 1.69887 1.70149 1.70830 1.73293 1.75071 1.75473 1.75655 1.76854 1.78107 1.78575 1.79766 1.80740 1.81986 1.82850 1.83283 1.83351 1.84323 1.85622 1.86536 1.88109 1.89270 1.91257 1.92397 1.92926 1.93699 1.94842 1.95319 1.96141 1.96843 1.98726 2.00435 2.01388 2.02775 2.04118 2.05309 2.05418 2.06206 2.07209 2.07957 2.10715 2.12910 2.15357 2.16603 2.18039 2.18937 2.20638 2.20926 2.22980 2.23352 2.23650 2.25279 2.26457 2.30284 2.32001 2.34035 2.35648 2.36127 2.37726 2.40038 2.40615 2.41201 2.41511 2.42094 2.45181 2.46148 2.46641 2.47466 2.48523 2.49244 2.51407 2.51739 2.52857 2.53148 2.53930 2.54519 2.55617 2.55884 2.57702 2.58441 2.59227 2.61003 2.61152 2.63986 2.64253 2.64588 2.66146 2.66611 2.68102 2.68771 2.70194 2.70977 2.71578 2.72059 2.73630 2.73932 2.75087 2.75653 2.76891 2.77921 2.79013 2.79808 2.80528 2.81930 2.83091 2.83995 2.86319 2.87024 2.87769 2.90459 2.91898 2.92846 2.94015 2.94592 2.95755 2.96426 2.97619 2.98918 3.00649 3.01352 3.02285 3.02904 3.04730 3.08269 3.10793 3.14207 3.18470 3.20747 3.21205 3.24750 3.27889 3.29808 3.34726 3.38167 3.39475 3.42180 3.44820 3.49254 3.53671 3.55014 3.58337 3.63351 3.67711 3.69152 3.77593 3.79905 3.80155 3.80384 3.81318 3.82573 3.84056 3.86264 3.87496 3.89650 3.90838 3.94485 3.96353 3.98033 4.03318 4.03670 4.04739 4.11238 4.17602 4.21023 4.25078 4.27395 4.34909 4.37723 4.43398 4.53402 4.59142 4.81446 4.85062 5.10697 5.32098 5.51754 23.61648 23.75698 23.89529 23.90465 23.92053 23.92747 23.96876 23.97830 23.99190 24.00506 24.02843 24.08673 24.09764 24.11307 24.18753 35.56780 35.60080 35.69680 35.72114 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 N N N N C 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 -0.101090 -0.164955 -0.088453 -0.246074 0.823173 -0.254781 -0.336184 -0.094163 -0.284746 -0.702945 -0.213289 -0.091608 -0.618815 0.449601 0.588203 -0.309115 -0.587805 -0.525206 -0.535489 0.163144 0.157876 0.179770 0.183876 0.166789 0.165948 0.165337 0.169432 0.181634 0.184457 0.162836 0.371585 0.175588 0.176896 0.169023 0.175668 0.167567 0.176317 -0.00000 -0.5299 2.2291 0.7215 2.4021 -85.2278 -111.0165 -108.8966 3.8525 2.3000 1.2231 16.4859 -9.3028 -7.1830 3.8525 2.3000 1.2231 113.4133 9.7601 0.9070 -4.2002 27.2753 -10.5943 -21.1302 0.9751 3.8477 -5.7744 -5918.5248 -1729.9307 -605.9171 -85.9919 85.6477 47.9702 5.7087 11.6154 9.6098 -1193.6457 -1145.8177 -387.3519 -5.1723 -8.5878 -11.8649 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-02-06T00:00:00.000 0 Wavefunction ferimzone_E CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7000058 RMSD=3.063e-09 Dipole=-0.2992842,-0.720017,-0.5339799 Quadrupole=10.4857965,-7.464323,-3.0214735,-1.1539788,-6.0371201,0.2665503 PG=C01 [X(C15H18N4)] 0 -0.2272599606 1.3255338681 0.8423008565 0 0.277989839 0.1734331361 0.3146741119 0 1.8633162812 -1.1549844827 -0.6368779971 0 2.391629685 1.1128767916 -0.0554305853 0 -2.4298198682 0.227329489 0.8679434984 0 -2.8589807147 -0.0779605007 -0.439072861 0 -1.4839366633 1.3584187974 1.1166720345 0 -2.8975879547 -0.5178557521 1.9564052123 0 -3.7506254419 -1.1431133565 -0.6106950416 0 -2.3760086697 0.719157524 -1.6246362167 0 -3.7792140042 -1.5792362585 1.7641910215 0 -4.2058635962 -1.8913233564 0.4740123578 0 -2.0491036889 2.6024510873 1.731332815 0 3.1093598523 -1.3290634719 -1.0930548832 0 3.6417990335 0.9266966275 -0.5132470518 0 1.5687818515 0.0614359099 -0.1387218347 0 4.0464442393 -0.2943044254 -1.0470218242 0 3.4510345893 -2.6771457015 -1.653338868 0 4.5758834597 2.0958815231 -0.4237772887 0 -2.5625986548 -0.2634336411 2.956220452 0 -4.093872563 -1.3842990529 -1.6113523001 0 -2.4624912941 1.7941504347 -1.4429226496 0 -1.3221050296 0.5118808068 -1.8367184946 0 -2.9518214896 0.4740707348 -2.5185690831 0 -4.1304035994 -2.1540468023 2.6135297577 0 -4.8951990014 -2.7124290638 0.3113262624 0 -1.2767852438 3.3595844013 1.8747630897 0 -2.8405704238 3.0099320054 1.0929069773 0 -2.5087603502 2.3701234446 2.6979164124 0 5.0534124458 -0.4374506108 -1.4154584015 0 -0.3183919219 -0.6387346748 0.1867983026 0 3.2883362714 -3.451190363 -0.897795141 0 2.7991300366 -2.907463147 -2.5011532523 0 4.4888830662 -2.7208854088 -1.9854066667 0 4.6760826895 2.4182045577 0.6168335146 0 5.5642301143 1.8504121364 -0.8138490224 0 4.1729692063 2.9420688529 -0.9882398087 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2273,1.3255,.8423;.278,.1734,.3147;1.8633,-1.155,-.6369;2.3916,1.1129,-.0554;-2.4298,.2273,.8679;-2.859,-.078,-.4391;-1.4839,1.3584,1.1167;-2.8976,-.5179,1.9564;-3.7506,-1.1431,-.6107;-2.376,.7192,-1.6246;-3.7792,-1.5792,1.7642;-4.2059,-1.8913,.474;-2.0491,2.6025,1.7313;3.1094,-1.3291,-1.0931;3.6418,.9267,-.5132;1.5688,.0614,-.1387;4.0464,-.2943,-1.047;3.451,-2.6771,-1.6533;4.5759,2.0959,-.4238;-2.5626,-.2634,2.9562;-4.0939,-1.3843,-1.6114;-2.4625,1.7941,-1.4429;-1.3221,.5119,-1.8367;-2.9518,.4741,-2.5186;-4.1304,-2.154,2.6135;-4.8952,-2.7124,.3113;-1.2768,3.3596,1.8748;-2.8406,3.0099,1.0929;-2.5088,2.3701,2.6979;5.0534,-.4375,-1.4155;-.3184,-.6387,.1868;3.2883,-3.4512,-.8978;2.7991,-2.9075,-2.5012;4.4889,-2.7209,-1.9854;4.6761,2.4182,.6168;5.5642,1.8504,-.8138;4.173,2.9421,-.9882; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaus #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 ferimzone_E CONF14 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 14 14 14 14 12 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 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 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 2 2 2 2 0 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 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 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 545 A 526 A 526 828 545 68 68 1350.7320975934 37 37 37 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 -0.0319048667 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.364186 0.000000 3.565312 2.276709 0.000000 2.776640 2.342436 2.400081 0.000000 2.461297 2.764280 4.754608 4.988305 0.000000 3.246178 3.236034 4.847597 5.397609 1.409139 0.000000 1.286700 2.269753 4.538308 4.056369 1.495301 2.524732 0.000000 3.430738 3.641079 5.458687 5.889193 1.399592 2.435839 2.494788 0.000000 4.540872 4.338127 5.614015 6.566971 2.410189 1.399655 3.792010 2.776441 0.000000 3.327250 3.332034 4.739193 5.034660 2.541209 1.508052 2.952832 3.824409 2.526994 0.000000 4.680165 4.651221 6.146810 6.974081 2.426480 2.820466 3.783834 1.393104 2.414768 4.328481 0.000000 5.129629 4.938983 6.213792 7.268593 2.792526 2.436412 4.287508 2.407382 1.394149 3.816714 1.394270 0.000000 2.395832 3.649988 5.918934 5.013130 2.555697 3.542763 1.498278 3.241435 4.733870 3.862148 4.525580 5.140669 0.000000 4.682470 3.500836 1.338292 2.748613 6.078683 6.133029 5.762276 6.785329 6.879437 5.879375 7.461829 7.502288 7.074159 0.000000 4.119005 3.545148 2.740745 1.344315 6.265888 6.578372 5.395942 7.137892 7.677340 6.123093 8.157074 8.396531 6.342922 2.389168 0.000000 2.405435 1.372682 1.347067 1.337738 4.126707 4.440127 3.546445 4.967252 5.474467 4.266370 5.908802 6.126601 4.800308 2.284211 2.277355 0.000000 4.945499 4.034135 2.382233 2.387849 6.773566 6.935510 6.164266 7.569025 7.855263 6.527530 8.413970 8.541932 7.298366 1.396772 1.392658 2.662775 0.000000 5.981598 4.697562 2.423018 4.247343 7.026898 6.931558 6.950733 7.615628 7.436684 6.744637 8.072262 7.985689 8.341563 1.499328 3.784690 3.651954 2.529835 0.000000 5.026587 4.765817 4.239288 2.423415 7.364775 7.746162 6.295892 8.267386 8.936262 7.187923 9.386232 9.686223 6.985096 3.785350 1.499170 3.641824 2.526208 5.055581 0.000000 3.528070 3.903532 5.770090 5.958914 2.149274 3.413248 2.679152 1.084702 3.861105 4.688768 2.152307 3.392890 3.158690 7.050058 7.207508 5.172283 7.726988 7.952222 8.243099 0.000000 5.321118 5.024867 6.040719 7.121694 3.393129 2.146094 4.666517 3.861439 1.085036 2.715835 3.395777 2.149037 5.590063 7.222066 8.147831 6.026976 8.232333 7.654988 9.417360 4.946095 0.000000 3.230806 3.636772 5.297142 5.094287 2.792149 2.160953 2.774699 4.134019 3.313519 1.093668 4.837259 4.505186 3.301536 6.397062 6.235313 4.577598 6.847235 7.416640 7.118175 4.857585 3.576635 0.000000 3.006304 2.702469 3.790114 4.162452 2.936528 2.159471 3.076578 4.234417 3.184313 1.094831 4.834946 4.408053 4.198810 4.855923 5.154027 3.382798 5.485880 5.743377 6.268312 5.011208 3.365855 1.760617 0.000000 4.409498 4.306893 5.420344 5.918412 3.435380 2.153523 4.018922 4.583913 2.625520 1.091212 4.821066 4.015377 4.838034 6.482384 6.906665 5.125407 7.192467 7.188557 7.980273 5.537935 2.362385 1.771742 1.767010 0.000000 5.520803 5.489611 6.891150 7.767436 3.407346 3.904489 4.645620 2.151457 3.400271 5.412509 1.084028 2.156908 5.266342 8.175178 8.926077 6.705518 9.149815 8.715389 10.153155 2.479893 4.294587 5.901271 5.899019 5.885108 0.000000 6.194896 5.923689 7.000161 8.238043 3.876867 3.413167 5.371880 3.393064 2.150099 4.676543 2.154151 1.084373 6.193919 8.243722 9.316839 7.048398 9.361913 8.574425 10.647142 4.293491 2.470374 5.413383 5.270415 4.683888 2.489346 0.000000 2.510945 3.873340 6.045652 4.714935 3.486287 4.435526 2.149948 4.203357 5.707160 4.519507 5.537718 6.173624 1.091008 7.073163 5.984480 4.798870 7.086925 8.440491 6.413577 3.993636 6.526363 3.855324 4.678308 5.516639 6.252123 7.239240 0.000000 3.119197 4.286816 6.516536 5.682730 2.821737 3.447083 2.137409 3.632378 4.580201 3.584481 4.732033 5.125364 1.095467 7.681600 6.995764 5.445450 7.932732 8.914539 7.624933 3.776788 5.309713 2.837517 4.138684 4.414264 5.535579 6.130072 1.782969 0.000000 3.120853 4.274490 6.531638 5.759810 2.818971 3.994555 2.138725 3.006900 4.983169 4.629014 4.252451 5.097631 1.095237 7.721316 7.086920 5.477491 8.005901 8.940218 7.746764 2.646742 5.931110 4.180961 5.042235 5.568037 4.806762 6.101085 1.781678 1.759406 0.000000 6.007586 5.115779 3.361213 3.367236 7.852046 7.980509 7.236972 8.636801 8.868861 7.521821 9.456698 9.561278 8.342004 2.162928 2.160448 3.744542 1.081768 2.764134 2.762107 8.783250 9.198245 7.840256 6.459560 8.132127 10.174572 10.350468 8.081735 8.971695 9.054766 0.000000 2.072761 1.015697 2.388474 3.235898 2.381628 2.675962 2.492345 3.130235 3.559581 3.059241 3.917908 4.094375 3.985754 3.723447 4.315524 2.039026 4.548927 4.663668 5.639580 3.584273 4.247760 3.629336 2.534951 3.936026 4.766197 5.026219 4.444581 4.527161 4.489616 5.609280 0.000000 6.180974 4.865199 2.715018 4.726983 7.024717 7.026992 7.068593 7.417316 7.413274 7.071415 7.780787 7.776765 8.488059 2.138593 4.408935 3.983918 3.250065 1.093829 5.714235 7.697316 7.699234 7.802742 6.151722 7.548122 8.309614 8.305299 8.655291 9.125376 8.967896 3.530736 4.700504 0.000000 6.185142 4.876162 2.724418 4.723426 6.965605 6.653757 7.044932 7.617916 7.041737 6.379868 7.951853 7.678156 8.472217 2.137833 4.400300 3.988634 3.240199 1.093990 5.701386 8.094563 7.115143 7.135102 5.396106 6.671470 8.645580 8.194558 8.662425 8.929673 9.113558 3.515890 4.700123 1.762305 0.000000 6.827257 5.603488 3.341284 4.777134 8.043757 7.960358 7.870082 8.657435 8.501100 7.687053 9.150097 9.073893 9.213975 2.153264 4.023638 4.436051 2.639055 1.090556 5.064336 8.954448 8.694255 8.306711 6.651351 8.115177 9.785889 9.661058 9.225831 9.799958 9.839660 2.420250 5.671307 1.776952 1.776533 0.000000 5.028671 4.947072 4.717110 2.715611 7.440218 8.007681 6.270472 8.232581 9.230342 7.592295 9.422739 9.873267 6.819398 4.406853 2.138088 3.972473 3.243850 5.711131 1.093985 8.066128 9.815088 7.455956 6.755164 8.473212 10.121585 10.863985 6.156721 7.554923 7.480320 3.525245 5.871506 6.218500 6.450390 5.763414 0.000000 6.046461 5.659519 4.770796 3.344331 8.328725 8.649252 7.324317 9.213325 9.786164 8.061297 10.281475 10.541058 8.062652 4.026588 2.153916 4.429429 2.637774 5.066470 1.090523 9.204733 10.216571 8.051531 7.089396 8.793379 11.034878 11.466699 7.503714 8.696026 8.819057 2.420162 6.465477 5.770072 5.755880 4.840008 1.777089 0.000000 5.032502 4.953160 4.716333 2.718317 7.376452 7.672710 6.240127 8.404451 8.922702 6.945174 9.552764 9.782878 6.798942 4.402820 2.137635 3.975112 3.239379 5.704307 1.094071 8.438121 9.351278 6.749355 6.068078 7.693865 10.386970 10.765403 6.170164 7.316113 7.652475 3.518359 5.863036 6.454806 6.196238 5.758749 1.761765 1.777001 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3305,-1.5062,-.2269;.226,-.2619,-.2805;1.9197,1.2592,-.2477;2.4083,-1.0828,-.0564;-2.5326,-.4078,-.1783;-2.6839,.3726,.9852;-1.6142,-1.5877,-.1925;-3.2549,-.0961,-1.3359;-3.563,1.4608,.9422;-1.9237,.0477,2.2465;-4.1197,.9958,-1.3611;-4.2724,1.7762,-.2158;-2.2438,-2.9471,-.1711;3.2259,1.539,-.167;3.7184,-.7913,.0204;1.5779,-.0425,-.1892;4.1751,.5233,-.0312;3.6214,2.984,-.2276;4.6611,-1.9478,.1668;-3.1317,-.7127,-2.2197;-3.6935,2.0658,1.8334;-2.0006,-1.0146,2.4947;-.8588,.2765,2.1354;-2.3042,.6264,3.0898;-4.6695,1.2322,-2.2649;-4.9456,2.6263,-.2211;-1.4884,-3.734,-.1898;-2.8614,-3.0602,.7266;-2.9099,-3.0677,-1.0322;5.2305,.7517,.0329;-.3636,.5635,-.334;3.267,3.4326,-1.1602;3.1574,3.535,.5957;4.7034,3.1054,-.1666;4.5494,-2.6332,-.6785;5.6986,-1.6156,.217;4.4257,-2.5111,1.0747; 0.6762860 0.2021415 0.1740497 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= 526 RedAO= T EigKep= 1.42D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.21D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.700005771835 -801.700005772 1 7.981017929394e+02 -4.565095829100e+03 1.614587570840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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 4.1093 301.71 0.0734 0.000 68 69 0.69672 -801.548990986 2 Singlet-A 4.4376 279.39 0.3902 0.000 68 70 0.68977 68 72 -0.11469 3 Singlet-A 4.6112 268.88 0.0061 0.000 65 69 -0.31784 66 69 0.60177 66 70 -0.12418 4 Singlet-A 4.8047 258.05 0.0011 0.000 68 71 0.69253 5 Singlet-A 4.9182 252.09 0.4757 0.000 67 70 -0.11609 68 70 0.10409 68 72 0.67391 6 Singlet-A 5.1252 241.91 0.0211 0.000 65 70 -0.16356 65 71 -0.20305 66 71 -0.10274 66 72 0.15481 67 69 0.37495 67 70 0.44093 67 71 -0.13583 68 71 -0.10319 68 72 0.10491 7 Singlet-A 5.1604 240.26 0.0127 0.000 65 70 -0.16429 65 72 -0.16547 66 69 0.14844 66 70 0.55373 66 72 0.23984 67 69 -0.10129 8 Singlet-A 5.2721 235.17 0.0006 0.000 65 69 0.20259 65 70 0.17543 65 71 0.14466 67 69 0.53549 67 70 -0.20730 67 71 0.17398 67 72 0.14417 9 Singlet-A 5.3195 233.07 0.0009 0.000 68 73 0.68976 10 Singlet-A 5.4138 229.02 0.0102 0.000 65 69 0.41265 65 70 0.25998 65 72 0.10944 66 69 0.23826 67 69 -0.20318 67 70 0.32463 67 71 0.12013 PT10172.600S Mon Feb 6 15:41:47 2023 -14.36742 -14.35080 -14.31052 -14.30835 -10.27906 -10.22928 -10.22893 -10.22085 -10.19098 -10.18775 -10.17951 -10.17644 -10.17493 -10.17405 -10.16771 -10.16419 -10.16287 -10.16241 -10.16084 -1.03671 -0.98115 -0.89764 -0.87740 -0.85551 -0.79293 -0.77667 -0.75863 -0.74330 -0.72275 -0.70182 -0.68792 -0.63732 -0.63301 -0.61284 -0.59468 -0.57006 -0.53570 -0.53147 -0.51517 -0.48141 -0.47728 -0.47170 -0.46117 -0.43970 -0.42714 -0.42578 -0.41964 -0.41662 -0.41294 -0.40748 -0.40473 -0.40149 -0.39242 -0.38856 -0.38581 -0.37411 -0.36853 -0.36076 -0.35247 -0.34616 -0.32189 -0.30145 -0.29099 -0.28721 -0.26145 -0.25847 -0.25241 -0.21898 -0.04225 -0.03235 -0.01748 -0.01551 0.00248 0.01342 0.01603 0.01937 0.02469 0.02844 0.03561 0.04185 0.04248 0.04646 0.05076 0.05185 0.05735 0.06136 0.06811 0.07031 0.07300 0.07717 0.07859 0.08076 0.08789 0.08870 0.09445 0.09774 0.10309 0.10672 0.11126 0.11225 0.11490 0.12074 0.12390 0.12896 0.13136 0.13613 0.13843 0.14323 0.14558 0.15022 0.15522 0.15713 0.16154 0.16332 0.16635 0.17034 0.17513 0.17940 0.17985 0.18504 0.18666 0.18822 0.19074 0.19506 0.19869 0.20074 0.20299 0.20566 0.20941 0.21568 0.21841 0.21929 0.22305 0.22686 0.22886 0.23098 0.23145 0.23398 0.23820 0.24237 0.24590 0.24783 0.25043 0.25443 0.25864 0.26343 0.26555 0.26866 0.27134 0.27522 0.27647 0.28051 0.28543 0.28672 0.29406 0.29794 0.29988 0.30318 0.30824 0.31179 0.31703 0.31998 0.32514 0.33047 0.33079 0.33709 0.34088 0.35206 0.35362 0.36007 0.36854 0.37069 0.37790 0.38686 0.39095 0.39728 0.40546 0.41212 0.41520 0.42086 0.42960 0.43679 0.44686 0.45294 0.45871 0.46594 0.47745 0.48042 0.48554 0.49011 0.49784 0.50452 0.51971 0.52456 0.54079 0.55056 0.55486 0.55702 0.56564 0.56744 0.57187 0.58037 0.58719 0.58893 0.59919 0.60245 0.60603 0.61064 0.61497 0.62047 0.63011 0.63401 0.63948 0.64158 0.65518 0.65710 0.66233 0.66890 0.67732 0.67964 0.68693 0.69836 0.70596 0.70995 0.71322 0.71617 0.72194 0.72543 0.73514 0.73729 0.74346 0.74618 0.74655 0.75581 0.76477 0.77352 0.78241 0.78369 0.79965 0.81141 0.81936 0.82974 0.83436 0.83895 0.84784 0.84998 0.85337 0.86439 0.87565 0.89465 0.89596 0.90583 0.91888 0.92677 0.93648 0.94315 0.94894 0.95666 0.96349 0.96968 0.97344 0.97922 0.98146 0.99754 0.99959 1.00996 1.01969 1.02197 1.02456 1.03392 1.04465 1.04875 1.05522 1.07555 1.08224 1.10130 1.10658 1.11268 1.12506 1.14744 1.16166 1.17835 1.21649 1.22782 1.23932 1.24321 1.24777 1.27494 1.31607 1.32459 1.34009 1.34305 1.36623 1.36917 1.37505 1.38783 1.40571 1.41495 1.42484 1.44171 1.45624 1.46159 1.46604 1.47349 1.49157 1.49964 1.50516 1.50618 1.51073 1.51695 1.53258 1.54731 1.55117 1.56226 1.56513 1.56667 1.57156 1.57507 1.58698 1.58761 1.59907 1.61364 1.61680 1.62154 1.62470 1.62941 1.64708 1.65743 1.67134 1.67476 1.69071 1.69887 1.70149 1.70830 1.73293 1.75071 1.75473 1.75655 1.76854 1.78107 1.78575 1.79766 1.80740 1.81986 1.82850 1.83283 1.83351 1.84323 1.85622 1.86536 1.88109 1.89270 1.91257 1.92397 1.92926 1.93699 1.94842 1.95319 1.96141 1.96843 1.98726 2.00435 2.01388 2.02775 2.04118 2.05309 2.05418 2.06206 2.07209 2.07957 2.10715 2.12910 2.15357 2.16603 2.18039 2.18937 2.20638 2.20926 2.22980 2.23352 2.23650 2.25279 2.26457 2.30284 2.32001 2.34035 2.35648 2.36127 2.37726 2.40038 2.40615 2.41201 2.41511 2.42094 2.45181 2.46148 2.46641 2.47466 2.48523 2.49244 2.51407 2.51739 2.52857 2.53148 2.53930 2.54519 2.55617 2.55884 2.57702 2.58441 2.59227 2.61003 2.61152 2.63986 2.64253 2.64588 2.66146 2.66611 2.68102 2.68771 2.70194 2.70977 2.71578 2.72059 2.73630 2.73932 2.75087 2.75653 2.76891 2.77921 2.79013 2.79808 2.80528 2.81930 2.83091 2.83995 2.86319 2.87024 2.87769 2.90459 2.91898 2.92846 2.94015 2.94592 2.95755 2.96426 2.97619 2.98918 3.00649 3.01352 3.02285 3.02904 3.04730 3.08269 3.10793 3.14207 3.18470 3.20747 3.21205 3.24750 3.27889 3.29808 3.34726 3.38167 3.39475 3.42180 3.44820 3.49254 3.53671 3.55014 3.58337 3.63351 3.67711 3.69152 3.77593 3.79905 3.80155 3.80384 3.81318 3.82573 3.84056 3.86264 3.87496 3.89650 3.90838 3.94485 3.96353 3.98033 4.03318 4.03670 4.04739 4.11238 4.17602 4.21023 4.25078 4.27395 4.34909 4.37723 4.43398 4.53402 4.59142 4.81446 4.85062 5.10697 5.32098 5.51754 23.61648 23.75698 23.89529 23.90465 23.92053 23.92747 23.96876 23.97830 23.99190 24.00506 24.02843 24.08673 24.09764 24.11307 24.18753 35.56780 35.60080 35.69680 35.72114 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 N N N N C 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 -0.101090 -0.164955 -0.088453 -0.246074 0.823173 -0.254781 -0.336184 -0.094163 -0.284746 -0.702945 -0.213289 -0.091608 -0.618815 0.449601 0.588203 -0.309115 -0.587805 -0.525206 -0.535489 0.163144 0.157876 0.179770 0.183876 0.166789 0.165948 0.165337 0.169432 0.181634 0.184457 0.162836 0.371585 0.175588 0.176896 0.169023 0.175668 0.167567 0.176317 -0.00000 -0.5299 2.2291 0.7215 2.4021 -85.2278 -111.0165 -108.8966 3.8525 2.3000 1.2231 16.4859 -9.3028 -7.1830 3.8525 2.3000 1.2231 113.4133 9.7601 0.9070 -4.2002 27.2753 -10.5943 -21.1302 0.9751 3.8477 -5.7744 -5918.5248 -1729.9307 -605.9171 -85.9919 85.6477 47.9702 5.7087 11.6154 9.6098 -1193.6457 -1145.8177 -387.3519 -5.1723 -8.5878 -11.8649 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-02-06T00:00:00.000 0 Electronic spectrum ferimzone_E CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7000058 RMSD=3.198e-09 PG=C01 [X(C15H18N4)] 0 -0.2272599606 1.3255338681 0.8423008565 0 0.277989839 0.1734331361 0.3146741119 0 1.8633162812 -1.1549844827 -0.6368779971 0 2.391629685 1.1128767916 -0.0554305853 0 -2.4298198682 0.227329489 0.8679434984 0 -2.8589807147 -0.0779605007 -0.439072861 0 -1.4839366633 1.3584187974 1.1166720345 0 -2.8975879547 -0.5178557521 1.9564052123 0 -3.7506254419 -1.1431133565 -0.6106950416 0 -2.3760086697 0.719157524 -1.6246362167 0 -3.7792140042 -1.5792362585 1.7641910215 0 -4.2058635962 -1.8913233564 0.4740123578 0 -2.0491036889 2.6024510873 1.731332815 0 3.1093598523 -1.3290634719 -1.0930548832 0 3.6417990335 0.9266966275 -0.5132470518 0 1.5687818515 0.0614359099 -0.1387218347 0 4.0464442393 -0.2943044254 -1.0470218242 0 3.4510345893 -2.6771457015 -1.653338868 0 4.5758834597 2.0958815231 -0.4237772887 0 -2.5625986548 -0.2634336411 2.956220452 0 -4.093872563 -1.3842990529 -1.6113523001 0 -2.4624912941 1.7941504347 -1.4429226496 0 -1.3221050296 0.5118808068 -1.8367184946 0 -2.9518214896 0.4740707348 -2.5185690831 0 -4.1304035994 -2.1540468023 2.6135297577 0 -4.8951990014 -2.7124290638 0.3113262624 0 -1.2767852438 3.3595844013 1.8747630897 0 -2.8405704238 3.0099320054 1.0929069773 0 -2.5087603502 2.3701234446 2.6979164124 0 5.0534124458 -0.4374506108 -1.4154584015 0 -0.3183919219 -0.6387346748 0.1867983026 0 3.2883362714 -3.451190363 -0.897795141 0 2.7991300366 -2.907463147 -2.5011532523 0 4.4888830662 -2.7208854088 -1.9854066667 0 4.6760826895 2.4182045577 0.6168335146 0 5.5642301143 1.8504121364 -0.8138490224 0 4.1729692063 2.9420688529 -0.9882398087 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2273,1.3255,.8423;.278,.1734,.3147;1.8633,-1.155,-.6369;2.3916,1.1129,-.0554;-2.4298,.2273,.8679;-2.859,-.078,-.4391;-1.4839,1.3584,1.1167;-2.8976,-.5179,1.9564;-3.7506,-1.1431,-.6107;-2.376,.7192,-1.6246;-3.7792,-1.5792,1.7642;-4.2059,-1.8913,.474;-2.0491,2.6025,1.7313;3.1094,-1.3291,-1.0931;3.6418,.9267,-.5132;1.5688,.0614,-.1387;4.0464,-.2943,-1.047;3.451,-2.6771,-1.6533;4.5759,2.0959,-.4238;-2.5626,-.2634,2.9562;-4.0939,-1.3843,-1.6114;-2.4625,1.7941,-1.4429;-1.3221,.5119,-1.8367;-2.9518,.4741,-2.5186;-4.1304,-2.154,2.6135;-4.8952,-2.7124,.3113;-1.2768,3.3596,1.8748;-2.8406,3.0099,1.0929;-2.5088,2.3701,2.6979;5.0534,-.4375,-1.4155;-.3184,-.6387,.1868;3.2883,-3.4512,-.8978;2.7991,-2.9075,-2.5012;4.4889,-2.7209,-1.9854;4.6761,2.4182,.6168;5.5642,1.8504,-.8138;4.173,2.9421,-.9882; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaus #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 ferimzone_E CONF14 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 14 14 14 14 12 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 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 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 2 2 2 2 0 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 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 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 1017 A 903 A 903 1300 1017 68 68 1350.7320975934 37 37 37 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 -0.0319048667 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.364186 0.000000 3.565312 2.276709 0.000000 2.776640 2.342436 2.400081 0.000000 2.461297 2.764280 4.754608 4.988305 0.000000 3.246178 3.236034 4.847597 5.397609 1.409139 0.000000 1.286700 2.269753 4.538308 4.056369 1.495301 2.524732 0.000000 3.430738 3.641079 5.458687 5.889193 1.399592 2.435839 2.494788 0.000000 4.540872 4.338127 5.614015 6.566971 2.410189 1.399655 3.792010 2.776441 0.000000 3.327250 3.332034 4.739193 5.034660 2.541209 1.508052 2.952832 3.824409 2.526994 0.000000 4.680165 4.651221 6.146810 6.974081 2.426480 2.820466 3.783834 1.393104 2.414768 4.328481 0.000000 5.129629 4.938983 6.213792 7.268593 2.792526 2.436412 4.287508 2.407382 1.394149 3.816714 1.394270 0.000000 2.395832 3.649988 5.918934 5.013130 2.555697 3.542763 1.498278 3.241435 4.733870 3.862148 4.525580 5.140669 0.000000 4.682470 3.500836 1.338292 2.748613 6.078683 6.133029 5.762276 6.785329 6.879437 5.879375 7.461829 7.502288 7.074159 0.000000 4.119005 3.545148 2.740745 1.344315 6.265888 6.578372 5.395942 7.137892 7.677340 6.123093 8.157074 8.396531 6.342922 2.389168 0.000000 2.405435 1.372682 1.347067 1.337738 4.126707 4.440127 3.546445 4.967252 5.474467 4.266370 5.908802 6.126601 4.800308 2.284211 2.277355 0.000000 4.945499 4.034135 2.382233 2.387849 6.773566 6.935510 6.164266 7.569025 7.855263 6.527530 8.413970 8.541932 7.298366 1.396772 1.392658 2.662775 0.000000 5.981598 4.697562 2.423018 4.247343 7.026898 6.931558 6.950733 7.615628 7.436684 6.744637 8.072262 7.985689 8.341563 1.499328 3.784690 3.651954 2.529835 0.000000 5.026587 4.765817 4.239288 2.423415 7.364775 7.746162 6.295892 8.267386 8.936262 7.187923 9.386232 9.686223 6.985096 3.785350 1.499170 3.641824 2.526208 5.055581 0.000000 3.528070 3.903532 5.770090 5.958914 2.149274 3.413248 2.679152 1.084702 3.861105 4.688768 2.152307 3.392890 3.158690 7.050058 7.207508 5.172283 7.726988 7.952222 8.243099 0.000000 5.321118 5.024867 6.040719 7.121694 3.393129 2.146094 4.666517 3.861439 1.085036 2.715835 3.395777 2.149037 5.590063 7.222066 8.147831 6.026976 8.232333 7.654988 9.417360 4.946095 0.000000 3.230806 3.636772 5.297142 5.094287 2.792149 2.160953 2.774699 4.134019 3.313519 1.093668 4.837259 4.505186 3.301536 6.397062 6.235313 4.577598 6.847235 7.416640 7.118175 4.857585 3.576635 0.000000 3.006304 2.702469 3.790114 4.162452 2.936528 2.159471 3.076578 4.234417 3.184313 1.094831 4.834946 4.408053 4.198810 4.855923 5.154027 3.382798 5.485880 5.743377 6.268312 5.011208 3.365855 1.760617 0.000000 4.409498 4.306893 5.420344 5.918412 3.435380 2.153523 4.018922 4.583913 2.625520 1.091212 4.821066 4.015377 4.838034 6.482384 6.906665 5.125407 7.192467 7.188557 7.980273 5.537935 2.362385 1.771742 1.767010 0.000000 5.520803 5.489611 6.891150 7.767436 3.407346 3.904489 4.645620 2.151457 3.400271 5.412509 1.084028 2.156908 5.266342 8.175178 8.926077 6.705518 9.149815 8.715389 10.153155 2.479893 4.294587 5.901271 5.899019 5.885108 0.000000 6.194896 5.923689 7.000161 8.238043 3.876867 3.413167 5.371880 3.393064 2.150099 4.676543 2.154151 1.084373 6.193919 8.243722 9.316839 7.048398 9.361913 8.574425 10.647142 4.293491 2.470374 5.413383 5.270415 4.683888 2.489346 0.000000 2.510945 3.873340 6.045652 4.714935 3.486287 4.435526 2.149948 4.203357 5.707160 4.519507 5.537718 6.173624 1.091008 7.073163 5.984480 4.798870 7.086925 8.440491 6.413577 3.993636 6.526363 3.855324 4.678308 5.516639 6.252123 7.239240 0.000000 3.119197 4.286816 6.516536 5.682730 2.821737 3.447083 2.137409 3.632378 4.580201 3.584481 4.732033 5.125364 1.095467 7.681600 6.995764 5.445450 7.932732 8.914539 7.624933 3.776788 5.309713 2.837517 4.138684 4.414264 5.535579 6.130072 1.782969 0.000000 3.120853 4.274490 6.531638 5.759810 2.818971 3.994555 2.138725 3.006900 4.983169 4.629014 4.252451 5.097631 1.095237 7.721316 7.086920 5.477491 8.005901 8.940218 7.746764 2.646742 5.931110 4.180961 5.042235 5.568037 4.806762 6.101085 1.781678 1.759406 0.000000 6.007586 5.115779 3.361213 3.367236 7.852046 7.980509 7.236972 8.636801 8.868861 7.521821 9.456698 9.561278 8.342004 2.162928 2.160448 3.744542 1.081768 2.764134 2.762107 8.783250 9.198245 7.840256 6.459560 8.132127 10.174572 10.350468 8.081735 8.971695 9.054766 0.000000 2.072761 1.015697 2.388474 3.235898 2.381628 2.675962 2.492345 3.130235 3.559581 3.059241 3.917908 4.094375 3.985754 3.723447 4.315524 2.039026 4.548927 4.663668 5.639580 3.584273 4.247760 3.629336 2.534951 3.936026 4.766197 5.026219 4.444581 4.527161 4.489616 5.609280 0.000000 6.180974 4.865199 2.715018 4.726983 7.024717 7.026992 7.068593 7.417316 7.413274 7.071415 7.780787 7.776765 8.488059 2.138593 4.408935 3.983918 3.250065 1.093829 5.714235 7.697316 7.699234 7.802742 6.151722 7.548122 8.309614 8.305299 8.655291 9.125376 8.967896 3.530736 4.700504 0.000000 6.185142 4.876162 2.724418 4.723426 6.965605 6.653757 7.044932 7.617916 7.041737 6.379868 7.951853 7.678156 8.472217 2.137833 4.400300 3.988634 3.240199 1.093990 5.701386 8.094563 7.115143 7.135102 5.396106 6.671470 8.645580 8.194558 8.662425 8.929673 9.113558 3.515890 4.700123 1.762305 0.000000 6.827257 5.603488 3.341284 4.777134 8.043757 7.960358 7.870082 8.657435 8.501100 7.687053 9.150097 9.073893 9.213975 2.153264 4.023638 4.436051 2.639055 1.090556 5.064336 8.954448 8.694255 8.306711 6.651351 8.115177 9.785889 9.661058 9.225831 9.799958 9.839660 2.420250 5.671307 1.776952 1.776533 0.000000 5.028671 4.947072 4.717110 2.715611 7.440218 8.007681 6.270472 8.232581 9.230342 7.592295 9.422739 9.873267 6.819398 4.406853 2.138088 3.972473 3.243850 5.711131 1.093985 8.066128 9.815088 7.455956 6.755164 8.473212 10.121585 10.863985 6.156721 7.554923 7.480320 3.525245 5.871506 6.218500 6.450390 5.763414 0.000000 6.046461 5.659519 4.770796 3.344331 8.328725 8.649252 7.324317 9.213325 9.786164 8.061297 10.281475 10.541058 8.062652 4.026588 2.153916 4.429429 2.637774 5.066470 1.090523 9.204733 10.216571 8.051531 7.089396 8.793379 11.034878 11.466699 7.503714 8.696026 8.819057 2.420162 6.465477 5.770072 5.755880 4.840008 1.777089 0.000000 5.032502 4.953160 4.716333 2.718317 7.376452 7.672710 6.240127 8.404451 8.922702 6.945174 9.552764 9.782878 6.798942 4.402820 2.137635 3.975112 3.239379 5.704307 1.094071 8.438121 9.351278 6.749355 6.068078 7.693865 10.386970 10.765403 6.170164 7.316113 7.652475 3.518359 5.863036 6.454806 6.196238 5.758749 1.761765 1.777001 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3305,-1.5062,-.2269;.226,-.2619,-.2805;1.9197,1.2592,-.2477;2.4083,-1.0828,-.0564;-2.5326,-.4078,-.1783;-2.6839,.3726,.9852;-1.6142,-1.5877,-.1925;-3.2549,-.0961,-1.3359;-3.563,1.4608,.9422;-1.9237,.0477,2.2465;-4.1197,.9958,-1.3611;-4.2724,1.7762,-.2158;-2.2438,-2.9471,-.1711;3.2259,1.539,-.167;3.7184,-.7913,.0204;1.5779,-.0425,-.1892;4.1751,.5233,-.0312;3.6214,2.984,-.2276;4.6611,-1.9478,.1668;-3.1317,-.7127,-2.2197;-3.6935,2.0658,1.8334;-2.0006,-1.0146,2.4947;-.8588,.2765,2.1354;-2.3042,.6264,3.0898;-4.6695,1.2322,-2.2649;-4.9456,2.6263,-.2211;-1.4884,-3.734,-.1898;-2.8614,-3.0602,.7266;-2.9099,-3.0677,-1.0322;5.2305,.7517,.0329;-.3636,.5635,-.334;3.267,3.4326,-1.1602;3.1574,3.535,.5957;4.7034,3.1054,-.1666;4.5494,-2.6332,-.6785;5.6986,-1.6156,.217;4.4257,-2.5111,1.0747; 0.6762860 0.2021415 0.1740497 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= 903 RedAO= T EigKep= 1.25D-06 NBF= 903 NBsUse= 901 1.00D-06 EigRej= 8.50D-07 NBFU= 901 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= 1006 1006 1006 1006 1006 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.705221764155 -801.754370905738 -0.049149141582 -801.754426908281 -0.000056002543 -801.754561522193 -0.000134613912 -801.754565598752 -0.000004076559 -801.754567839729 -0.000002240977 -801.754567924565 -0.000000084836 -801.754567939496 -0.000000014930 -801.754567940738 -0.000000001242 -801.754567940884 -0.000000000146 -801.754567940862 0.000000000023 -801.754567941 11 7.978677150321e+02 -4.565145040783e+03 1.614816298261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322534656 LenY= 11321499350 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. PT8763.600S Mon Feb 6 16:00:07 2023 -14.36587 -14.34938 -14.30869 -14.30649 -10.27611 -10.22720 -10.22687 -10.21907 -10.18977 -10.18638 -10.17807 -10.17506 -10.17357 -10.17273 -10.16556 -10.16284 -10.16141 -10.16095 -10.15950 -1.03351 -0.97758 -0.89450 -0.87521 -0.85325 -0.79083 -0.77529 -0.75694 -0.74180 -0.72147 -0.70032 -0.68685 -0.63488 -0.63123 -0.61094 -0.59340 -0.56820 -0.53340 -0.52990 -0.51297 -0.48021 -0.47610 -0.47000 -0.46022 -0.43872 -0.42639 -0.42514 -0.41920 -0.41574 -0.41191 -0.40638 -0.40428 -0.40026 -0.39176 -0.38763 -0.38515 -0.37312 -0.36810 -0.36038 -0.35158 -0.34508 -0.32083 -0.30059 -0.29016 -0.28641 -0.26099 -0.25768 -0.25212 -0.21823 -0.04183 -0.03207 -0.01782 -0.01517 0.00141 0.01201 0.01624 0.01873 0.02391 0.02745 0.03413 0.04041 0.04090 0.04513 0.04923 0.05053 0.05555 0.06036 0.06643 0.06901 0.07179 0.07555 0.07693 0.07962 0.08646 0.08680 0.09331 0.09642 0.10183 0.10619 0.10920 0.11183 0.11317 0.11992 0.12207 0.12667 0.12967 0.13476 0.13694 0.14133 0.14327 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0.62065 0.62399 0.62424 0.63190 0.63625 0.64150 0.64490 0.64709 0.64912 0.65483 0.65786 0.66192 0.66347 0.67105 0.67469 0.67937 0.68268 0.68487 0.68913 0.69626 0.69999 0.70307 0.70715 0.71081 0.71675 0.72277 0.73001 0.73308 0.73712 0.73779 0.74403 0.74554 0.74819 0.75486 0.75751 0.76071 0.76568 0.76908 0.77178 0.77536 0.78204 0.78843 0.79390 0.79515 0.80579 0.80754 0.81151 0.81769 0.81926 0.82864 0.83520 0.84386 0.85000 0.85418 0.86482 0.86723 0.87720 0.88605 0.88905 0.89313 0.89732 0.90760 0.90933 0.91887 0.92774 0.93215 0.93671 0.94681 0.94826 0.95831 0.96031 0.96317 0.96824 0.98019 0.98490 0.98783 0.99739 0.99856 1.00471 1.00929 1.02112 1.02800 1.03674 1.03814 1.04078 1.04471 1.04849 1.05525 1.06069 1.07128 1.07991 1.08469 1.08778 1.09534 1.10171 1.11081 1.11492 1.11885 1.13073 1.13362 1.13620 1.14328 1.14849 1.15590 1.15956 1.16675 1.17341 1.17873 1.17953 1.18319 1.18600 1.19315 1.19681 1.20213 1.20911 1.21296 1.21684 1.22702 1.23256 1.24025 1.24570 1.25081 1.25274 1.25723 1.26224 1.26472 1.27057 1.27719 1.27794 1.28996 1.29501 1.30322 1.30537 1.31270 1.31349 1.32258 1.33122 1.33420 1.33510 1.34042 1.34961 1.36277 1.36747 1.36836 1.37774 1.38464 1.38905 1.39913 1.40578 1.41083 1.41840 1.41860 1.42502 1.42824 1.43675 1.44046 1.44425 1.44685 1.45518 1.45709 1.46411 1.48451 1.48767 1.49177 1.49826 1.50330 1.51175 1.52420 1.52940 1.53981 1.54147 1.54849 1.55118 1.55493 1.56219 1.56312 1.57398 1.58096 1.58970 1.59142 1.59879 1.60726 1.62054 1.62401 1.63934 1.65010 1.65838 1.66559 1.67792 1.69379 1.70233 1.70938 1.71762 1.72068 1.73279 1.73832 1.75054 1.75309 1.76276 1.77270 1.78691 1.80893 1.82202 1.82737 1.83086 1.84538 1.85866 1.86083 1.87261 1.88844 1.89507 1.89833 1.90528 1.90948 1.92001 1.93524 1.94083 1.95640 1.96040 1.96755 1.97217 1.98993 1.99567 2.00938 2.01940 2.02733 2.04724 2.05104 2.06287 2.06708 2.07081 2.07480 2.07813 2.08134 2.09653 2.10172 2.10749 2.11269 2.12857 2.13593 2.15662 2.16290 2.17481 2.18391 2.18808 2.20761 2.22128 2.24265 2.25301 2.26794 2.28355 2.29003 2.29723 2.31745 2.35015 2.35913 2.36948 2.38740 2.39930 2.40381 2.41772 2.43405 2.44468 2.45855 2.47785 2.48314 2.50485 2.51937 2.52418 2.54050 2.54478 2.56789 2.58144 2.59421 2.61872 2.62273 2.63185 2.64532 2.66372 2.67114 2.69616 2.70428 2.71363 2.71440 2.72468 2.76857 2.77188 2.78099 2.78998 2.79472 2.80154 2.80286 2.81320 2.81942 2.82879 2.83226 2.83699 2.84247 2.84865 2.85574 2.86592 2.86685 2.87391 2.87791 2.88987 2.89524 2.90030 2.91235 2.91309 2.92250 2.92680 2.92908 2.93653 2.94184 2.94507 2.96226 2.97777 2.98384 2.99039 2.99854 3.00105 3.00708 3.01719 3.02823 3.03745 3.05501 3.06339 3.06920 3.07916 3.09293 3.09968 3.10384 3.13424 3.14747 3.16201 3.17627 3.18333 3.18613 3.19176 3.20025 3.20529 3.20789 3.22506 3.23387 3.24453 3.24871 3.25474 3.25689 3.26644 3.27219 3.27844 3.29174 3.30026 3.30318 3.31215 3.31820 3.32438 3.33109 3.33409 3.34148 3.34996 3.35471 3.36935 3.38038 3.39090 3.39899 3.40097 3.41634 3.42462 3.43428 3.45570 3.45930 3.46331 3.47366 3.47594 3.48146 3.48852 3.49684 3.51359 3.51940 3.54082 3.54377 3.55253 3.55816 3.57916 3.58460 3.59294 3.59850 3.62173 3.63057 3.64368 3.66380 3.66536 3.67605 3.68405 3.69745 3.70320 3.71155 3.72233 3.72700 3.76008 3.77033 3.78085 3.78990 3.80346 3.81281 3.82370 3.84372 3.84954 3.86831 3.88661 3.89512 3.89679 3.89919 3.92249 3.95367 3.96218 3.97630 3.98632 3.99263 4.01542 4.03104 4.04371 4.05093 4.07178 4.08539 4.09718 4.11372 4.12042 4.12513 4.14208 4.15808 4.16477 4.17193 4.18566 4.20432 4.21416 4.23756 4.24997 4.25373 4.25810 4.26589 4.28049 4.28434 4.28849 4.29627 4.30140 4.30589 4.30987 4.31295 4.32462 4.32789 4.33320 4.34329 4.34848 4.35271 4.35715 4.36676 4.37245 4.37938 4.38381 4.38625 4.39216 4.39789 4.40708 4.42227 4.43417 4.43785 4.45099 4.45334 4.46232 4.46661 4.47824 4.48157 4.48883 4.51198 4.51574 4.52111 4.53187 4.53932 4.54595 4.54756 4.56348 4.59825 4.60425 4.61232 4.61685 4.63226 4.63716 4.64330 4.65609 4.66874 4.69137 4.71610 4.72029 4.74414 4.75284 4.77909 4.78192 4.79379 4.80701 4.82099 4.83324 4.84282 4.88288 4.90387 4.92035 4.92213 4.99272 5.00057 5.01363 5.02762 5.05108 5.07704 5.13241 5.21722 5.23437 5.26470 5.29818 5.33271 5.35346 5.38278 5.40852 5.44414 5.47034 5.59239 5.65367 5.71513 5.76024 5.76781 5.77600 5.78069 5.78684 5.80424 5.81618 5.83380 5.84162 5.85193 5.88314 5.92286 5.94510 5.95642 5.97956 6.03452 6.05558 6.13730 6.20004 6.25308 6.28439 6.55205 6.60273 6.75506 7.02073 7.10026 7.12511 7.12688 7.15386 7.16426 7.19721 7.20780 7.22023 7.22381 7.24588 7.29515 7.31056 7.31725 7.32614 7.33333 7.35174 7.35691 7.36390 7.37211 7.38562 7.39944 7.42414 7.42678 7.43640 7.44525 7.44673 7.45139 7.47038 7.49171 7.51406 7.53201 7.54383 7.55571 7.58685 7.61486 7.63937 7.66042 7.67123 7.69033 7.69457 7.78029 7.79770 7.83956 7.85342 7.87524 7.90160 7.92155 7.94319 7.95381 7.96966 7.98893 7.99449 8.05767 8.06335 8.07317 8.08940 8.10157 8.10385 8.13610 8.21620 8.23141 8.28966 8.31062 8.32040 8.33244 8.35917 8.37563 8.45770 8.47553 8.49385 8.51556 8.60433 8.62700 8.82806 9.38980 10.17114 10.38577 10.41258 10.43224 10.43785 10.51520 10.54323 10.58358 10.68394 10.72553 10.76972 10.87120 10.92687 11.03678 11.10178 11.24556 11.34336 11.53000 11.69952 11.86934 24.03214 24.37456 24.42150 24.43825 24.44738 24.61529 24.95349 24.97170 25.09844 25.18734 25.19572 25.35296 25.39830 25.57406 25.77336 36.13480 36.29489 36.32609 36.37106 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 N N N N C 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 -0.869452 -0.292720 -1.029329 -1.136368 0.508462 0.814902 0.629213 -0.431567 -0.577998 -0.721188 -0.357560 -0.309505 -0.591440 0.631844 0.673926 1.255618 -0.700593 -0.306411 -0.258117 0.152797 0.143321 0.185653 0.200139 0.150822 0.157130 0.155395 0.151997 0.183004 0.177808 0.139146 0.306372 0.167324 0.168528 0.146216 0.167395 0.146762 0.168474 -0.00000 -0.5884 2.1517 0.7147 2.3424 -85.5005 -110.7800 -108.7959 3.9389 2.1852 1.1930 16.1916 -9.0879 -7.1037 3.9389 2.1852 1.1930 111.3291 9.2974 0.7257 -3.9301 26.1697 -10.0345 -20.3598 0.8467 3.7301 -5.6717 -5922.1193 -1730.3924 -607.1737 -81.3388 82.0731 48.4729 5.7007 10.9995 9.3914 -1196.1581 -1145.1231 -387.2076 -4.9428 -8.3726 -11.0510 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-02-06T00:00:00.000 0 Single Point ferimzone_E CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7545679 RMSD=4.316e-09 Dipole=-0.3199529,-0.693677,-0.5154771 Quadrupole=10.311061,-7.3113887,-2.9996722,-1.2542243,-5.9310526,0.3095612 PG=C01 [X(C15H18N4)] 0 -0.2272599606 1.3255338681 0.8423008565 0 0.277989839 0.1734331361 0.3146741119 0 1.8633162812 -1.1549844827 -0.6368779971 0 2.391629685 1.1128767916 -0.0554305853 0 -2.4298198682 0.227329489 0.8679434984 0 -2.8589807147 -0.0779605007 -0.439072861 0 -1.4839366633 1.3584187974 1.1166720345 0 -2.8975879547 -0.5178557521 1.9564052123 0 -3.7506254419 -1.1431133565 -0.6106950416 0 -2.3760086697 0.719157524 -1.6246362167 0 -3.7792140042 -1.5792362585 1.7641910215 0 -4.2058635962 -1.8913233564 0.4740123578 0 -2.0491036889 2.6024510873 1.731332815 0 3.1093598523 -1.3290634719 -1.0930548832 0 3.6417990335 0.9266966275 -0.5132470518 0 1.5687818515 0.0614359099 -0.1387218347 0 4.0464442393 -0.2943044254 -1.0470218242 0 3.4510345893 -2.6771457015 -1.653338868 0 4.5758834597 2.0958815231 -0.4237772887 0 -2.5625986548 -0.2634336411 2.956220452 0 -4.093872563 -1.3842990529 -1.6113523001 0 -2.4624912941 1.7941504347 -1.4429226496 0 -1.3221050296 0.5118808068 -1.8367184946 0 -2.9518214896 0.4740707348 -2.5185690831 0 -4.1304035994 -2.1540468023 2.6135297577 0 -4.8951990014 -2.7124290638 0.3113262624 0 -1.2767852438 3.3595844013 1.8747630897 0 -2.8405704238 3.0099320054 1.0929069773 0 -2.5087603502 2.3701234446 2.6979164124 0 5.0534124458 -0.4374506108 -1.4154584015 0 -0.3183919219 -0.6387346748 0.1867983026 0 3.2883362714 -3.451190363 -0.897795141 0 2.7991300366 -2.907463147 -2.5011532523 0 4.4888830662 -2.7208854088 -1.9854066667 0 4.6760826895 2.4182045577 0.6168335146 0 5.5642301143 1.8504121364 -0.8138490224 0 4.1729692063 2.9420688529 -0.9882398087