Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Benzpyrimoxan CONF45 octanol EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 88 88 618 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C16H15F3N2O3)] C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 325.17800959999977 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.129,.9618,-.0195;-5.1892,1.8618,-1.7321;-4.8323,2.6547,.2339;2.968,.7493,1.3953;4.3156,.8967,-.479;.8061,-1.1918,.1279;1.963,-3.1595,.0213;4.3162,-3.1628,-.1286;3.1214,.4082,.0458;4.1998,2.7881,1.0149;2.9408,2.1581,1.5836;4.3794,2.3149,-.4163;3.1373,-1.0898,-.0306;1.9568,-1.8428,.041;4.2979,-1.8278,-.1092;-.4014,-1.9494,.1526;-1.5615,-1.0088,.0223;-2.7269,-1.2672,.733;-1.5319,.0765,-.8497;-3.8119,.6074,-.2977;-3.8503,-.4701,.5753;-2.646,.8822,-1.0059;3.1439,-3.756,-.0635;-4.9918,1.5131,-.4535;2.2776,.8228,-.5341;4.121,3.8766,1.042;5.0673,2.5037,1.6156;2.0507,2.585,1.1011;2.8511,2.3307,2.6561;5.3488,2.6044,-.8216;3.604,2.7513,-1.0606;-.4709,-2.5185,1.0823;-.4118,-2.667,-.6722;5.2611,-1.3356,-.1615;-2.7651,-2.1033,1.4205;-.641,.3009,-1.4216;-4.7411,-.7007,1.1437;-2.5953,1.7211,-1.6881;3.135,-4.8397,-.076; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460961/Gau-1392626.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460961/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Benzpyrimoxan CONF45 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 19 19 16 16 16 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 2 2 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3362 1.3399 1.3421 1.4004 1.4216 1.393 1.421 1.3249 1.4258 1.3168 1.3258 1.3353 1.3154 1.5 1.1046 1.5183 1.5179 1.0917 1.0929 1.0988 1.0901 1.0899 1.0985 1.4021 1.3776 1.083 1.4992 1.0923 1.0933 1.3891 1.3926 1.3865 1.0831 1.3838 1.0821 1.3873 1.3915 1.4956 1.0815 1.0825 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.7848 111.828 118.397 117.0663 115.9731 111.8106 107.0701 109.3169 108.7798 108.9901 110.8731 108.7787 110.1548 110.1419 110.0437 110.0754 107.6414 110.2261 110.0213 106.7855 110.2455 111.782 107.6908 110.3307 106.7722 109.8059 111.9051 110.2237 107.7055 121.6542 123.1532 115.1202 119.7596 118.0792 122.161 123.23 116.2037 120.5661 108.6921 110.2145 110.1023 110.5847 109.8086 107.4343 119.2086 121.7976 118.8924 120.9696 119.8623 119.168 120.485 120.6655 118.8482 119.7921 120.9362 119.2328 119.7149 119.0106 121.2737 120.1422 118.9871 120.87 126.4466 116.3158 117.2372 106.9755 106.5999 112.8141 106.5504 111.9176 111.5915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 3 60.9071 179.96 -59.8687 -56.6511 65.1359 -178.2656 -60.914 -178.9502 60.0515 56.8097 178.6263 -64.8767 -2.0643 177.7814 -170.6627 67.9976 -50.3458 -179.8415 0.3194 0.0898 179.8302 -0.1976 179.9328 -0.1531 -179.8914 78.3271 -98.4255 -160.6802 22.5672 -40.845 142.4024 51.9727 -69.6814 170.571 172.6643 51.0102 -68.7375 -68.7499 169.596 49.8483 -52.0022 -170.7314 69.4365 -172.7621 68.5086 -51.3234 68.7613 -49.9679 -169.8 2.546 -177.6122 179.5435 -0.6148 177.5 -2.6359 0.5529 -179.583 -143.1711 40.5305 -22.0586 161.6431 96.3302 -79.9682 -175.8855 4.0031 0.5214 -179.5901 176.2308 -3.3569 -0.0789 -179.6666 -0.4059 179.9335 179.7047 0.0442 -0.4749 179.8266 179.1202 -0.5783 -0.1545 179.4982 -177.8677 1.785 0.5919 -179.7154 178.3442 -1.9631 -18.9662 -139.6746 101.0205 163.308 42.5995 -76.7054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 642 A 618 A 984 642 2037.1639420870 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 618 RedAO= T EigKep= 1.12D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.07D-07 NBFU= 616 Berny optimization. local minimum Step number 48 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00121 0.00290 0.00459 0.00801 0.01351 0.01461 0.01589 0.01715 0.01899 0.02108 0.02164 0.02255 0.02279 0.02295 0.02330 0.02425 0.02502 0.02658 0.02767 0.02887 0.03640 0.03768 0.03861 0.04032 0.04925 0.05078 0.05204 0.05981 0.06262 0.06822 0.07106 0.07211 0.07614 0.07830 0.08647 0.10199 0.10598 0.11151 0.11393 0.11620 0.11698 0.12417 0.12728 0.13731 0.14449 0.15400 0.15636 0.15926 0.16014 0.16131 0.16190 0.17726 0.18822 0.19962 0.21764 0.22233 0.22330 0.22946 0.23210 0.23311 0.23696 0.24205 0.24837 0.25006 0.25130 0.26187 0.26855 0.28857 0.28948 0.29969 0.32035 0.32409 0.32992 0.33096 0.33806 0.34037 0.34435 0.34577 0.34654 0.34722 0.34807 0.34951 0.35438 0.35549 0.35623 0.35646 0.35762 0.36044 0.36200 0.37230 0.39673 0.41136 0.41597 0.43281 0.43576 0.44233 0.45306 0.46802 0.47731 0.48241 0.49444 0.50607 0.53695 0.55420 0.55920 0.56515 0.60449 0.61023 0.62814 0.65690 -3.43856137e-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 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.55909 2.56232 2.57883 2.68377 2.72883 2.66817 2.72891 2.52755 2.75481 2.50967 2.53004 2.54885 2.50843 2.84043 2.08091 2.88094 2.88172 2.06786 2.06745 2.07628 2.06029 2.06020 2.07621 2.66333 2.60911 2.04761 2.83853 2.06112 2.06242 2.64003 2.64181 2.62945 2.04925 2.62809 2.04946 2.63606 2.63816 2.83517 2.04629 2.04693 2.05095 1.93712 1.93958 2.07357 2.03326 2.02122 1.94309 1.88600 1.89359 1.91485 1.90175 1.92455 1.90810 1.92328 1.91063 1.91932 1.91155 1.89084 1.91642 1.90090 1.85058 1.93789 1.95882 1.89647 1.92397 1.84866 1.89878 1.95795 1.93527 1.89638 2.10449 2.16067 2.01794 2.10214 2.04610 2.13494 2.14684 2.03975 2.09658 1.85113 1.90159 1.90067 1.95035 1.95315 1.90520 2.09854 2.10048 2.08364 2.10414 2.08971 2.08934 2.10388 2.08975 2.08956 2.10557 2.09232 2.08428 2.08456 2.09792 2.10070 2.08456 2.09844 2.10017 2.21214 2.02681 2.04424 1.86352 1.85134 1.97007 1.84911 1.96654 1.95448 1.09107 -3.08821 -1.00155 -1.00712 1.11828 -3.12696 -1.08158 3.11476 1.00620 0.99427 3.11612 -1.13128 0.00231 3.14025 3.10096 0.99900 -1.07745 -3.13659 0.00884 -0.00477 3.13829 0.00123 -3.13455 -0.00022 3.13990 1.31169 -1.81496 -2.85003 0.30651 -0.75532 2.40122 0.91922 -1.18394 2.97281 3.03058 0.92742 -1.19901 -1.17475 3.00528 0.87884 -0.91317 -2.96875 1.19062 -3.02694 1.20067 -0.92315 1.18024 -0.87534 -2.99916 0.00961 -3.13570 3.13743 -0.00789 3.12989 -0.01770 0.00257 3.13816 -1.58207 1.52460 0.48795 -2.68857 2.63069 -0.54582 3.10410 -0.03588 -0.00291 3.14030 -3.10306 0.03850 0.00391 -3.13771 0.00156 3.13978 3.14153 -0.00344 -0.00354 -3.13976 3.13809 0.00186 -0.00118 -3.13939 -3.09407 0.05090 0.00217 3.13838 3.09528 -0.05169 -0.47136 -2.58399 1.61659 2.71834 0.60570 -1.47690 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 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-0.00006 -0.00002 0.00002 -0.00001 -0.00003 0.00006 0.00002 -0.00005 -0.00007 -0.00005 -0.00006 -0.00004 -0.00006 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00004 0.00008 0.00005 0.00010 -0.00005 -0.00002 -0.00006 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00032 0.00029 0.00030 0.00033 0.00029 0.00031 2.55908 2.56229 2.57887 2.68378 2.72884 2.66814 2.72892 2.52757 2.75482 2.50966 2.53006 2.54886 2.50842 2.84044 2.08091 2.88094 2.88171 2.06786 2.06745 2.07628 2.06028 2.06020 2.07621 2.66334 2.60910 2.04761 2.83852 2.06111 2.06242 2.64004 2.64180 2.62945 2.04925 2.62810 2.04946 2.63607 2.63815 2.83518 2.04628 2.04693 2.05095 1.93713 1.93959 2.07357 2.03325 2.02122 1.94311 1.88598 1.89360 1.91485 1.90175 1.92455 1.90811 1.92328 1.91063 1.91931 1.91155 1.89084 1.91642 1.90090 1.85057 1.93789 1.95883 1.89647 1.92397 1.84865 1.89878 1.95795 1.93528 1.89638 2.10448 2.16068 2.01794 2.10214 2.04609 2.13495 2.14684 2.03974 2.09659 1.85110 1.90158 1.90067 1.95038 1.95316 1.90521 2.09856 2.10046 2.08365 2.10414 2.08970 2.08934 2.10388 2.08976 2.08955 2.10557 2.09235 2.08425 2.08456 2.09792 2.10071 2.08457 2.09844 2.10016 2.21214 2.02681 2.04424 1.86353 1.85132 1.97009 1.84911 1.96655 1.95446 1.09105 -3.08824 -1.00159 -1.00710 1.11831 -3.12693 -1.08157 3.11479 1.00623 0.99427 3.11611 -1.13129 0.00237 3.14036 3.10098 0.99902 -1.07743 -3.13660 0.00878 -0.00479 3.13830 0.00121 -3.13458 -0.00016 3.13992 1.31163 -1.81502 -2.85008 0.30645 -0.75536 2.40116 0.91921 -1.18394 2.97280 3.03057 0.92742 -1.19903 -1.17477 3.00527 0.87882 -0.91317 -2.96873 1.19061 -3.02694 1.20068 -0.92315 1.18025 -0.87532 -2.99916 0.00965 -3.13562 3.13748 -0.00779 3.12985 -0.01773 0.00251 3.13812 -1.58203 1.52461 0.48796 -2.68859 2.63074 -0.54581 3.10408 -0.03592 -0.00289 3.14029 -3.10304 0.03851 0.00390 -3.13774 0.00156 3.13978 3.14156 -0.00341 -0.00354 -3.13979 3.13809 0.00185 -0.00119 -3.13941 -3.09408 0.05089 0.00218 3.13842 3.09529 -0.05165 -0.47104 -2.58371 1.61689 2.71866 0.60600 -1.47659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001370 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.029208e-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 R39 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3542 1.3559 1.3647 1.4202 1.444 1.4119 1.4441 1.3375 1.4578 1.3281 1.3388 1.3488 1.3274 1.5031 1.1012 1.5245 1.5249 1.0943 1.094 1.0987 1.0903 1.0902 1.0987 1.4094 1.3807 1.0836 1.5021 1.0907 1.0914 1.397 1.398 1.3914 1.0844 1.3907 1.0845 1.3949 1.3961 1.5003 1.0828 1.0832 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 110.9889 111.1299 118.807 116.497 115.8072 111.3311 108.0599 108.4947 109.7126 108.9621 110.2689 109.3263 110.196 109.4713 109.9688 109.5237 108.3372 109.8025 108.9138 106.0305 111.0329 112.2323 108.6596 110.2355 105.9206 108.7923 112.1821 110.8827 108.6543 120.5783 123.7971 115.6196 120.4435 117.233 122.3232 123.0051 116.8688 120.1253 106.0621 108.9533 108.9002 111.7469 111.9071 109.1601 120.2375 120.3486 119.384 120.5585 119.7313 119.7101 120.5436 119.7336 119.7227 120.6403 119.8809 119.4206 119.4365 120.2022 120.361 119.4366 120.2317 120.331 126.7461 116.1277 117.1261 106.7718 106.0737 112.8768 105.9462 112.6746 111.9835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 62.5137 -176.9417 -57.3845 -57.704 64.0727 -179.1618 -61.9698 178.4627 57.6512 56.9674 178.5406 -64.8177 0.1323 179.9233 177.6719 57.2385 -61.7334 -179.7134 0.5064 -0.2734 179.8106 0.0702 -179.5963 -0.0124 179.9029 75.1542 -103.9894 -163.2947 17.5617 -43.2767 137.5798 52.6673 -67.8346 170.3295 173.6394 53.1375 -68.6984 -67.3083 172.1898 50.3539 -52.3206 -170.0967 68.2172 -173.4306 68.7933 -52.8928 67.6228 -50.1533 -171.8393 0.5506 -179.6626 179.7613 -0.4519 179.3297 -1.0143 0.1474 179.8034 -90.6459 87.3533 27.9573 -154.0435 150.7276 -31.2732 177.8516 -2.0555 -0.1669 179.926 -177.792 2.2061 0.2242 -179.7777 0.0895 179.8959 179.9966 -0.197 -0.2029 -179.8951 179.799 0.1068 -0.0677 -179.8738 -177.2774 2.9165 0.1241 179.8161 177.3465 -2.9616 -27.0069 -148.052 92.6238 155.7493 34.7042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4.362293 4.432828 4.128059 6.606221 6.722303 8.993147 9.078905 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 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0.3824711 0.1083133 0.0902737 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= 638 638 638 638 638 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 618 RedAO= T EigKep= 1.15D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.52D-07 NBFU= 616 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= 628 628 628 628 628 MxSgAt= 39 MxSgA2= 39. 1 -6.49567150e-02 9.74409228e-01 -7.30172312e-03 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 9 9 9 8 8 8 7 7 6 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 -0.013585137 -0.006388329 0.005125957 -0.002854120 0.005306623 -0.015099957 0.001297686 0.015910298 0.008316669 -0.002472827 -0.005695093 0.010837653 0.010823319 -0.004152415 -0.006375804 -0.002386218 0.011475178 0.000153306 -0.009496769 -0.008118431 0.000460768 0.011434468 -0.006361369 -0.000980409 -0.008423130 -0.008006344 -0.007801487 0.002207231 0.003003968 0.001816732 -0.002480383 0.012092151 0.004946154 0.002770573 0.011918338 -0.002450753 0.000227147 0.000737293 -0.000244839 0.005387577 0.003123633 -0.000602947 0.005752771 0.008734995 -0.000252129 -0.009525121 -0.005863237 0.001001352 0.001545836 -0.001631679 0.000198685 -0.000667498 -0.003757188 0.003307514 0.003595657 0.001416196 -0.003214858 0.000449505 -0.000916714 -0.000379276 -0.004020136 -0.001879000 0.003700372 0.001186468 0.004606372 -0.003296337 -0.001050295 -0.011014110 0.000175440 0.010891394 -0.010993514 0.001178647 0.000288657 -0.000552243 0.001384482 -0.000479380 0.001677750 -0.000175774 0.000485153 -0.001681144 0.000289303 -0.001124779 -0.001301801 -0.001184649 -0.000035264 -0.000998353 0.000793884 0.000960392 -0.000830939 -0.000275989 -0.001456236 -0.000945633 -0.000907705 0.001554169 0.000100210 0.000506582 0.001251458 0.000230465 -0.001064336 -0.000306666 0.001799824 -0.000089379 0.000110606 -0.000938108 0.000674594 0.001635989 -0.000928972 0.000346546 -0.001782258 0.001258655 -0.000308448 -0.001650424 0.001055858 -0.000392854 -0.000059415 -0.001493193 -0.000116709 0.015910298 0.005055315 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1253.84408678430 -1253.84409456713 -0.000007782834 -1253.84409440572 0.000000161413 -1253.84409477002 -0.000000364297 -1253.84409477020 -0.000000000186 -1253.84409477031 -0.000000000108 -1253.84409477040 -0.000000000088 -1253.84409477044 -0.000000000038 -1253.84409477 8 1.249164661030e+03 -7.020792531416e+03 2.477237727083e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323784390 LenY= 11323371584 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) PT131495.299S 2024-08-22T08:09:51.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N C 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 -0.145572 -0.107718 -0.084695 -0.098723 -0.151191 -0.020335 -0.254463 -0.194573 -1.113221 -0.176554 -0.166200 -0.229412 0.710400 0.139137 -0.125439 -0.230226 0.156151 -0.381503 0.129456 -0.809826 -0.678236 0.064794 -0.031498 1.148477 0.194720 0.172771 0.173072 0.163762 0.176977 0.181118 0.165380 0.194820 0.218785 0.173791 0.161804 0.165396 0.169391 0.169154 0.170028 -0.00000 -24.72231 -24.72153 -24.71754 -19.17776 -19.14060 -19.13854 -14.32671 -14.32152 -10.43784 -10.29185 -10.28388 -10.24854 -10.23671 -10.22623 -10.21939 -10.21752 -10.21116 -10.20028 -10.20021 -10.19596 -10.19574 -10.19017 -10.18978 -10.16814 -1.32507 -1.23952 -1.23416 -1.10222 -1.08458 -1.01459 -0.99376 -0.89802 -0.88658 -0.83298 -0.81125 -0.78232 -0.76833 -0.74568 -0.70299 -0.69871 -0.68217 -0.64987 -0.64396 -0.63724 -0.61911 -0.60413 -0.59895 -0.58654 -0.57522 -0.56053 -0.55042 -0.51950 -0.50703 -0.50155 -0.49732 -0.48630 -0.48410 -0.48247 -0.46749 -0.46476 -0.46266 -0.45942 -0.44728 -0.44590 -0.44529 -0.43437 -0.43401 -0.42467 -0.42395 -0.42090 -0.41029 -0.40123 -0.38757 -0.38383 -0.37106 -0.36077 -0.35851 -0.35484 -0.34974 -0.33192 -0.31330 -0.31189 -0.28670 -0.28140 -0.27704 -0.27580 -0.27051 -0.26797 -0.04881 -0.04524 -0.03650 -0.02772 0.00283 0.01369 0.01717 0.02123 0.02597 0.03083 0.03361 0.03555 0.04275 0.04421 0.04645 0.05195 0.05635 0.05752 0.05898 0.06424 0.07130 0.07332 0.07530 0.08083 0.08325 0.08872 0.09282 0.09679 0.09722 0.10099 0.10700 0.11005 0.11156 0.11387 0.11730 0.12044 0.12500 0.12697 0.12930 0.13220 0.13400 0.14209 0.14840 0.15310 0.15434 0.15677 0.15787 0.16103 0.16218 0.16534 0.16695 0.17242 0.17388 0.17748 0.17931 0.18408 0.19252 0.19297 0.19588 0.19724 0.20153 0.20185 0.20280 0.20349 0.20852 0.21016 0.21294 0.21577 0.21824 0.21944 0.22464 0.22628 0.23006 0.23136 0.23376 0.23450 0.23836 0.24014 0.24413 0.24605 0.25034 0.25395 0.25531 0.25615 0.25801 0.25996 0.26492 0.26765 0.26930 0.27395 0.27531 0.27671 0.27853 0.28223 0.28408 0.29194 0.29457 0.29695 0.29885 0.30336 0.30510 0.31362 0.31635 0.32036 0.32683 0.33024 0.33382 0.33410 0.34129 0.34407 0.34620 0.34834 0.34895 0.35584 0.35765 0.36776 0.36837 0.37333 0.37963 0.38351 0.38781 0.39782 0.40078 0.40536 0.41104 0.41507 0.41713 0.41963 0.42580 0.43703 0.44116 0.44446 0.45622 0.46564 0.46817 0.47359 0.48307 0.48416 0.50413 0.50734 0.51661 0.51817 0.52032 0.52968 0.54330 0.54967 0.55413 0.55738 0.56008 0.56839 0.57540 0.58382 0.58685 0.59515 0.60370 0.60755 0.61186 0.61779 0.62025 0.62887 0.63534 0.63749 0.64410 0.64697 0.65226 0.65768 0.66337 0.67411 0.68601 0.69103 0.69483 0.69737 0.70083 0.70519 0.70982 0.71390 0.71561 0.71746 0.72168 0.72498 0.73238 0.73712 0.74501 0.74993 0.75615 0.75829 0.76472 0.77035 0.77408 0.77652 0.78156 0.78893 0.79265 0.80646 0.82997 0.84109 0.86036 0.86582 0.87013 0.87854 0.88712 0.89150 0.89865 0.90372 0.90929 0.91887 0.92236 0.94565 0.94946 0.95631 0.96406 0.96855 0.98281 0.98857 0.99906 1.01403 1.01920 1.02361 1.03277 1.03470 1.04563 1.06037 1.06632 1.07147 1.07517 1.08648 1.09846 1.10963 1.11524 1.12591 1.13159 1.13537 1.14494 1.15240 1.16576 1.17051 1.18673 1.20610 1.22911 1.25347 1.26119 1.26974 1.27441 1.29631 1.30956 1.32007 1.32982 1.34062 1.36159 1.37208 1.37957 1.38656 1.39707 1.40129 1.40878 1.41786 1.42368 1.43391 1.44295 1.45022 1.46059 1.46905 1.47911 1.48025 1.49912 1.50266 1.50617 1.51113 1.51715 1.52128 1.52338 1.53652 1.54457 1.55380 1.56019 1.56425 1.57264 1.57491 1.58369 1.58436 1.59430 1.60851 1.61113 1.62231 1.63224 1.64362 1.64582 1.65408 1.65503 1.65885 1.67980 1.68434 1.69130 1.69497 1.70340 1.71443 1.71995 1.72508 1.73140 1.73937 1.74507 1.75646 1.76748 1.77191 1.78137 1.79369 1.79881 1.80448 1.80782 1.82695 1.82867 1.83426 1.86576 1.88185 1.88707 1.88993 1.89952 1.90659 1.92212 1.92368 1.92589 1.93574 1.93834 1.95342 1.95886 1.97581 1.98587 1.99288 2.00291 2.01970 2.01987 2.03633 2.05942 2.07455 2.07934 2.08884 2.11162 2.13516 2.13655 2.14161 2.15872 2.16820 2.17863 2.19191 2.19897 2.21217 2.24110 2.25437 2.26399 2.27732 2.28269 2.29094 2.30157 2.32176 2.33107 2.35984 2.36359 2.37603 2.39025 2.40055 2.40816 2.42027 2.43721 2.45321 2.47411 2.49041 2.52798 2.53069 2.55309 2.58616 2.59384 2.61596 2.62784 2.63467 2.64485 2.65585 2.67452 2.67926 2.68193 2.68871 2.71681 2.72736 2.73147 2.74291 2.74756 2.75918 2.76607 2.77618 2.78705 2.79461 2.80026 2.81094 2.82416 2.82762 2.83172 2.83730 2.84961 2.85465 2.86106 2.86732 2.87114 2.87616 2.87838 2.90200 2.92032 2.92629 2.93699 2.93921 2.94512 2.95348 2.97955 2.98430 2.99817 3.00713 3.02495 3.03393 3.05991 3.07648 3.09561 3.10289 3.11513 3.13782 3.17747 3.18456 3.21836 3.22362 3.23799 3.25605 3.28804 3.30798 3.33725 3.35324 3.38098 3.40809 3.41665 3.44475 3.45662 3.48769 3.50712 3.60483 3.60869 3.64590 3.67039 3.70118 3.71062 3.74292 3.74967 3.75406 3.76034 3.77055 3.77485 3.78171 3.78922 3.80885 3.81763 3.88016 3.90853 3.91233 3.91739 3.92957 3.95077 3.96884 3.99030 3.99529 4.01687 4.06294 4.10118 4.11727 4.13592 4.14267 4.15864 4.17748 4.18361 4.18550 4.24834 4.31118 4.32436 4.39235 4.42385 4.53074 4.69683 4.83870 4.89830 4.92028 4.93975 5.04013 5.10483 5.14403 5.26968 5.37444 5.43576 5.44249 5.58807 5.74888 5.84168 6.31705 6.32867 6.36184 6.37844 6.38398 6.40501 6.46232 6.71496 6.72988 23.48898 23.64030 23.70684 23.78383 23.87195 23.88064 23.89389 23.92520 23.94043 23.94404 23.95582 23.96583 24.05807 24.09281 24.09567 24.17670 35.62909 35.66913 49.95024 49.95525 49.97563 66.74920 66.76189 66.81146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N C 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 -0.135362 -0.127554 -0.096591 -0.136986 -0.179714 0.012709 -0.218087 -0.206770 -0.939063 -0.247826 -0.127421 -0.215989 0.694129 0.178076 -0.248822 -0.427792 0.046399 0.005105 -0.012708 -0.591054 -0.365097 -0.226302 0.010844 0.896105 0.184123 0.176260 0.176261 0.166553 0.179383 0.182111 0.168177 0.204766 0.203735 0.176253 0.161148 0.159538 0.172832 0.174397 0.174236 -0.00000 -4.66241447e-01 7.19865644e-01 -4.33257708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1851 1.8297 -1.1012 2.4423 -184.9280 -123.0949 -131.3691 18.8969 -3.0750 -0.5881 -38.4640 23.3691 15.0949 18.8969 -3.0750 -0.5881 -65.2441 81.5947 -1.2778 18.7776 48.4330 -2.4781 -45.0710 5.1842 -1.2320 -6.8246 -11996.0468 -2802.8509 -584.1323 402.1590 -17.0285 98.9342 -11.5069 4.6831 5.6261 -2213.7077 -1803.6856 -590.7318 -13.1979 -9.1742 6.4646 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1253.8440948 6.464E-9 4.906E-6 -18.4025653,7.2127521,11.1898132,23.7073083,-1.4031924,1.911801 C01 [X(C16H15F3N2O3)] -0.2311678 0.8765847 -0.3185288 -0.000001613 0.000002502 0.000004031 0.000006487 0.000003756 0.000014008 0.000006777 0.000014680 0.000005942 -0.000002286 -0.000005071 0.000003186 -0.000008390 -0.000006245 0.000001025 -0.000005480 0.000004764 -0.000000269 -0.000008988 0.000002158 -0.000003332 -0.000001963 -0.000006213 -0.000007607 0.000010328 0.000006333 -0.000002967 0.000001977 -0.000003553 0.000003286 0.000001244 0.000000103 0.000004774 -0.000000558 0.000001320 0.000003180 0.000000948 -0.000002793 0.000003352 0.000006833 -0.000003490 -0.000013143 -0.000001895 0.000004505 -0.000005360 -0.000003324 -0.000002866 -0.000002688 -0.000000795 0.000005595 -0.000006275 -0.000000753 0.000002932 0.000002200 0.000005223 -0.000005474 0.000002486 0.000002776 0.000004456 -0.000004428 0.000001855 -0.000004127 0.000005857 -0.000004990 0.000005104 0.000005420 0.000006137 -0.000000901 -0.000001068 -0.000014528 -0.000013918 -0.000011132 0.000000243 -0.000000002 -0.000000011 0.000001041 -0.000001986 0.000004962 0.000000616 -0.000003623 0.000003304 0.000000522 -0.000001274 0.000002682 0.000001449 -0.000004592 0.000002756 0.000000864 -0.000001555 0.000003727 0.000000442 0.000000928 0.000003573 0.000000509 0.000001035 -0.000005299 -0.000000641 0.000001362 -0.000003487 -0.000000005 -0.000002626 -0.000002863 -0.000001284 -0.000002682 -0.000001773 -0.000001399 0.000005791 -0.000001937 0.000003216 -0.000001726 0.000000614 0.000000751 0.000007453 0.000002183 -0.000001345 -0.000000062 -0.000008913 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4638,1.6767,.855;-5.3926,1.816,-1.3147;-4.0909,3.062,-.102;2.5945,.6625,1.4104;4.3278,.9193,-.1384;.8456,-1.3254,-.1753;2.078,-3.2834,-.1946;4.4508,-3.1953,.0126;3.0678,.3337,.1124;3.7038,2.818,1.2543;2.3977,2.0869,1.5438;4.2502,2.3606,-.0939;3.177,-1.1627,.0215;2.0223,-1.9587,-.1177;4.3725,-1.8506,.0827;-.3709,-2.1154,-.3209;-1.5086,-1.1349,-.2958;-2.1208,-.7984,.914;-1.937,-.5197,-1.4758;-3.5616,.7493,-.2342;-3.1455,.1422,.9508;-2.9595,.4227,-1.4506;3.2957,-3.8352,-.1225;-4.6231,1.8091,-.1984;2.3449,.7091,-.6285;3.5368,3.8994,1.2424;4.4308,2.5906,2.0396;1.6065,2.4036,.8503;2.0519,2.2487,2.565;5.264,2.7203,-.2707;3.6067,2.7058,-.9148;-.4322,-2.8267,.5037;-.3261,-2.6631,-1.2638;5.3061,-1.3105,.1864;-1.7938,-1.2731,1.8326;-1.4682,-.7794,-2.4186;-3.6171,.3975,1.8915;-3.2886,.895,-2.3681;3.334,-4.9181,-.1828; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Benzpyrimoxan CONF45 octanol EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4638,1.6767,.855;-5.3926,1.816,-1.3147;-4.0909,3.062,-.1021;2.5945,.6625,1.4104;4.3278,.9193,-.1384;.8456,-1.3254,-.1753;2.078,-3.2834,-.1946;4.4508,-3.1953,.0126;3.0678,.3337,.1124;3.7038,2.818,1.2543;2.3977,2.0869,1.5438;4.2502,2.3606,-.0939;3.177,-1.1627,.0215;2.0223,-1.9587,-.1177;4.3725,-1.8506,.0827;-.3709,-2.1154,-.3209;-1.5086,-1.1349,-.2958;-2.1208,-.7984,.914;-1.937,-.5197,-1.4758;-3.5616,.7493,-.2342;-3.1455,.1422,.9508;-2.9595,.4227,-1.4506;3.2957,-3.8352,-.1225;-4.6231,1.8091,-.1984;2.3449,.7091,-.6285;3.5368,3.8994,1.2424;4.4308,2.5906,2.0396;1.6065,2.4036,.8503;2.0519,2.2487,2.565;5.264,2.7203,-.2707;3.6067,2.7058,-.9148;-.4322,-2.8267,.5037;-.3261,-2.6631,-1.2638;5.3061,-1.3105,.1864;-1.7938,-1.2731,1.8326;-1.4682,-.7794,-2.4186;-3.6171,.3975,1.8915;-3.2886,.895,-2.3681;3.334,-4.9181,-.1828; Optimization Benzpyrimoxan CONF45 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 19 19 16 16 16 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 2 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3542 1.3559 1.3647 1.4202 1.444 1.4119 1.4441 1.3375 1.4578 1.3281 1.3388 1.3488 1.3274 1.5031 1.1012 1.5245 1.5249 1.0943 1.094 1.0987 1.0903 1.0902 1.0987 1.4094 1.3807 1.0836 1.5021 1.0907 1.0914 1.397 1.398 1.3914 1.0844 1.3907 1.0845 1.3949 1.3961 1.5003 1.0828 1.0832 1.0853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 110.9889 111.1299 118.807 116.497 115.8072 111.3311 108.0599 108.4947 109.7126 108.9621 110.2689 109.3263 110.196 109.4713 109.9688 109.5237 108.3372 109.8025 108.9138 106.0305 111.0329 112.2323 108.6596 110.2355 105.9206 108.7923 112.1821 110.8827 108.6543 120.5783 123.7971 115.6196 120.4435 117.233 122.3232 123.0051 116.8688 120.1253 106.0621 108.9533 108.9002 111.7469 111.9071 109.1601 120.2375 120.3486 119.384 120.5585 119.7313 119.7101 120.5436 119.7336 119.7227 120.6403 119.8809 119.4206 119.4365 120.2022 120.361 119.4366 120.2317 120.331 126.7461 116.1277 117.1261 106.7718 106.0737 112.8768 105.9462 112.6746 111.9835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 3 62.5137 -176.9417 -57.3845 -57.704 64.0727 -179.1618 -61.9698 178.4627 57.6512 56.9674 178.5406 -64.8177 0.1323 179.9233 177.6719 57.2385 -61.7334 -179.7134 0.5064 -0.2734 179.8106 0.0702 -179.5963 -0.0124 179.9029 75.1542 -103.9894 -163.2947 17.5617 -43.2767 137.5798 52.6673 -67.8346 170.3295 173.6394 53.1375 -68.6984 -67.3083 172.1898 50.3539 -52.3206 -170.0967 68.2172 -173.4306 68.7933 -52.8928 67.6228 -50.1533 -171.8393 0.5506 -179.6626 179.7613 -0.4519 179.3297 -1.0143 0.1474 179.8034 -90.6459 87.3533 27.9573 -154.0435 150.7276 -31.2732 177.8516 -2.0555 -0.1669 179.926 -177.792 2.2061 0.2242 -179.7777 0.0895 179.8959 179.9966 -0.197 -0.2029 -179.8951 179.799 0.1068 -0.0677 -179.8738 -177.2774 2.9165 0.1241 179.8161 177.3465 -2.9616 -27.0069 -148.052 92.6238 155.7493 34.7042 -84.62 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00108 0.00263 0.00444 0.00520 0.00984 0.01328 0.01475 0.01560 0.01584 0.01711 0.01721 0.01835 0.01933 0.02050 0.02092 0.02306 0.02636 0.02852 0.02911 0.02930 0.03015 0.03246 0.03947 0.03962 0.04522 0.04765 0.05077 0.05653 0.06035 0.06254 0.06507 0.07076 0.07482 0.07767 0.08380 0.09668 0.09749 0.09812 0.10144 0.10927 0.11178 0.11458 0.11571 0.11721 0.11989 0.12313 0.12555 0.12751 0.13432 0.13629 0.14715 0.18022 0.19098 0.19149 0.19434 0.19732 0.19760 0.20103 0.20685 0.20868 0.21227 0.22028 0.22332 0.23369 0.24035 0.24143 0.24382 0.24840 0.25593 0.25772 0.26042 0.26167 0.29095 0.29212 0.29717 0.30386 0.30412 0.31028 0.31730 0.32356 0.32743 0.32949 0.33012 0.33109 0.33677 0.33702 0.33902 0.34356 0.34934 0.35081 0.35385 0.35593 0.35817 0.36000 0.36099 0.36109 0.37817 0.38514 0.41073 0.41644 0.43058 0.44815 0.46579 0.46638 0.48869 0.49872 0.50618 0.50680 0.53359 0.58658 Angle between quadratic step and forces= 82.42 degrees. 1 2 0.00076212 0.00000056 0.00000051 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.55909 2.56232 2.57883 2.68377 2.72883 2.66817 2.72891 2.52755 2.75481 2.50967 2.53004 2.54885 2.50843 2.84043 2.08091 2.88094 2.88172 2.06786 2.06745 2.07628 2.06029 2.06020 2.07621 2.66333 2.60911 2.04761 2.83853 2.06112 2.06242 2.64003 2.64181 2.62945 2.04925 2.62809 2.04946 2.63606 2.63816 2.83517 2.04629 2.04693 2.05095 1.93712 1.93958 2.07357 2.03326 2.02122 1.94309 1.88600 1.89359 1.91485 1.90175 1.92455 1.90810 1.92328 1.91063 1.91932 1.91155 1.89084 1.91642 1.90090 1.85058 1.93789 1.95882 1.89647 1.92397 1.84866 1.89878 1.95795 1.93527 1.89638 2.10449 2.16067 2.01794 2.10214 2.04610 2.13494 2.14684 2.03975 2.09658 1.85113 1.90159 1.90067 1.95035 1.95315 1.90520 2.09854 2.10048 2.08364 2.10414 2.08971 2.08934 2.10388 2.08975 2.08956 2.10557 2.09232 2.08428 2.08456 2.09792 2.10070 2.08456 2.09844 2.10017 2.21214 2.02681 2.04424 1.86352 1.85134 1.97007 1.84911 1.96654 1.95448 1.09107 -3.08821 -1.00155 -1.00712 1.11828 -3.12696 -1.08158 3.11476 1.00620 0.99427 3.11612 -1.13128 0.00231 3.14025 3.10096 0.99900 -1.07745 -3.13659 0.00884 -0.00477 3.13829 0.00123 -3.13455 -0.00022 3.13990 1.31169 -1.81496 -2.85003 0.30651 -0.75532 2.40122 0.91922 -1.18394 2.97281 3.03058 0.92742 -1.19901 -1.17475 3.00528 0.87884 -0.91317 -2.96875 1.19062 -3.02694 1.20067 -0.92315 1.18024 -0.87534 -2.99916 0.00961 -3.13570 3.13743 -0.00789 3.12989 -0.01770 0.00257 3.13816 -1.58207 1.52460 0.48795 -2.68857 2.63069 -0.54582 3.10410 -0.03588 -0.00291 3.14030 -3.10306 0.03850 0.00391 -3.13771 0.00156 3.13978 3.14153 -0.00344 -0.00354 -3.13976 3.13809 0.00186 -0.00118 -3.13939 -3.09407 0.05090 0.00217 3.13838 3.09528 -0.05169 -0.47136 -2.58399 1.61659 2.71834 0.60570 -1.47690 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00012 -0.00011 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00005 -0.00003 -0.00003 -0.00001 -0.00003 -0.00004 -0.00006 0.00002 0.00002 0.00002 0.00002 0.00005 0.00004 -0.00001 -0.00001 -0.00001 0.00010 0.00016 0.00025 0.00024 0.00025 -0.00005 -0.00011 -0.00002 0.00002 -0.00003 -0.00005 0.00009 0.00005 -0.00014 -0.00015 -0.00014 -0.00015 -0.00012 -0.00013 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00009 0.00015 0.00010 0.00016 -0.00007 -0.00005 -0.00009 -0.00006 0.00023 0.00027 0.00020 0.00025 0.00020 0.00024 0.00009 0.00003 0.00005 -0.00001 -0.00009 -0.00008 -0.00005 -0.00004 0.00001 0.00001 0.00006 0.00006 0.00001 -0.00003 -0.00000 -0.00004 -0.00005 -0.00005 -0.00016 -0.00016 0.00004 0.00008 0.00016 0.00020 0.00147 0.00144 0.00151 0.00135 0.00133 0.00140 -0.00003 -0.00002 0.00006 0.00002 0.00001 -0.00005 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00000 0.00001 0.00001 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-0.00006 0.00023 0.00027 0.00020 0.00025 0.00020 0.00024 0.00009 0.00003 0.00005 -0.00001 -0.00009 -0.00008 -0.00005 -0.00004 0.00001 0.00001 0.00006 0.00006 0.00001 -0.00003 -0.00000 -0.00004 -0.00005 -0.00005 -0.00016 -0.00016 0.00004 0.00008 0.00016 0.00020 0.00147 0.00144 0.00151 0.00135 0.00133 0.00140 2.55906 2.56230 2.57888 2.68379 2.72883 2.66812 2.72892 2.52757 2.75481 2.50966 2.53006 2.54886 2.50842 2.84044 2.08091 2.88094 2.88172 2.06786 2.06745 2.07629 2.06028 2.06020 2.07621 2.66334 2.60910 2.04761 2.83853 2.06112 2.06242 2.64004 2.64181 2.62945 2.04925 2.62810 2.04946 2.63606 2.63816 2.83518 2.04628 2.04694 2.05095 1.93713 1.93960 2.07355 2.03325 2.02122 1.94311 1.88597 1.89359 1.91485 1.90176 1.92455 1.90810 1.92328 1.91064 1.91931 1.91156 1.89084 1.91642 1.90090 1.85058 1.93789 1.95883 1.89647 1.92397 1.84865 1.89879 1.95795 1.93527 1.89638 2.10448 2.16067 2.01794 2.10213 2.04610 2.13495 2.14684 2.03973 2.09660 1.85114 1.90157 1.90069 1.95036 1.95314 1.90520 2.09854 2.10047 2.08365 2.10415 2.08971 2.08933 2.10387 2.08977 2.08954 2.10557 2.09244 2.08417 2.08455 2.09792 2.10071 2.08457 2.09843 2.10017 2.21214 2.02680 2.04424 1.86352 1.85135 1.97012 1.84908 1.96652 1.95447 1.09104 -3.08825 -1.00160 -1.00710 1.11830 -3.12694 -1.08155 3.11481 1.00624 0.99426 3.11611 -1.13129 0.00241 3.14041 3.10120 0.99924 -1.07720 -3.13664 0.00872 -0.00479 3.13831 0.00120 -3.13460 -0.00013 3.13995 1.31155 -1.81511 -2.85017 0.30636 -0.75544 2.40109 0.91922 -1.18393 2.97281 3.03057 0.92742 -1.19903 -1.17476 3.00527 0.87883 -0.91317 -2.96873 1.19062 -3.02693 1.20069 -0.92314 1.18025 -0.87532 -2.99915 0.00970 -3.13555 3.13753 -0.00772 3.12982 -0.01775 0.00248 3.13810 -1.58184 1.52487 0.48815 -2.68832 2.63089 -0.54558 3.10418 -0.03584 -0.00287 3.14030 -3.10315 0.03842 0.00386 -3.13776 0.00157 3.13978 3.14159 -0.00338 -0.00353 -3.13979 3.13808 0.00182 -0.00123 -3.13944 -3.09424 0.05074 0.00221 3.13846 3.09544 -0.05149 -0.46989 -2.58255 1.61810 2.71969 0.60703 -1.47550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.005947 0.000762 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.445898e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2040.5826046987 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0369137798 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.175345 0.000000 2.172446 2.171987 0.000000 8.140776 8.517647 7.262206 0.000000 9.870966 9.832339 8.687248 2.338656 0.000000 7.062756 7.076846 6.604846 3.086253 4.143158 0.000000 9.087485 9.114162 8.850301 4.291003 4.767272 2.313609 0.000000 11.079068 11.125107 10.589086 4.503659 4.119174 4.065653 2.383480 0.000000 8.668479 8.707026 7.664006 1.420188 1.411934 2.788081 3.762554 3.791635 0.000000 9.246980 9.505219 7.915654 2.429206 2.436011 5.232673 6.478338 6.185432 2.807171 0.000000 7.902261 8.302635 6.764787 1.444032 2.813930 4.124059 5.653606 5.870356 2.360361 1.524529 0.000000 9.784108 9.735009 8.370560 2.808515 1.444076 5.018370 6.048330 5.560511 2.355615 1.524942 2.487654 0.000000 9.133433 9.170387 8.407491 2.366383 2.384225 2.345329 2.398270 2.398813 1.503092 4.200362 3.672057 3.684882 0.000000 8.378746 8.406055 7.910691 3.087594 3.687631 1.337524 1.328059 2.728371 2.530014 5.246574 4.389513 4.860049 1.409376 0.000000 10.478120 10.523994 9.787639 3.352626 2.779054 3.575127 2.719265 1.348792 2.544473 4.859585 4.640918 4.216661 1.380681 2.361231 0.000000 6.457549 6.454516 6.378998 4.416721 5.596462 1.457782 2.716115 4.952430 4.243832 6.589576 5.366643 6.437381 3.689492 2.406903 4.767910 0.000000 4.987292 4.983128 4.931545 4.793449 6.189380 2.364968 4.182071 6.313089 4.823560 6.722923 5.387327 6.739641 4.696402 3.630080 5.936581 1.502083 0.000000 4.159957 4.744170 4.451574 4.961282 6.755939 3.203745 5.003393 7.052948 5.370796 6.864408 5.397989 7.182217 5.384770 4.424455 6.630328 2.514262 1.397045 0.000000 4.763921 4.174041 4.399453 5.501088 6.565616 3.175396 5.039784 7.083666 5.319634 7.100172 5.890809 6.963237 5.367322 4.426177 6.634016 2.516467 1.397988 2.413022 0.000000 2.380020 2.378631 2.376145 6.372567 7.891865 4.871506 6.933213 8.934227 6.651459 7.699456 6.361122 7.977468 7.009280 6.207009 8.355275 4.288901 2.787310 2.406201 2.406545 0.000000 2.781785 3.603277 3.244594 5.781780 7.592138 4.398963 6.350694 8.350055 6.272493 7.359674 5.904271 7.791549 6.522268 5.679906 7.825934 3.796333 2.421671 1.391444 2.790492 1.394941 0.000000 3.627656 2.807136 3.172513 6.252109 7.421117 4.377261 6.378720 8.375131 6.227240 7.579794 6.358851 7.587807 6.506636 5.680249 7.827936 3.797164 2.421689 2.790295 1.390728 1.396054 2.424833 0.000000 10.395433 10.432819 10.106130 4.803221 4.865209 3.507819 1.338842 1.327404 4.181684 6.806373 6.217183 6.268896 2.679002 2.267776 2.267182 4.054762 5.513868 6.295627 6.340727 8.249428 7.645956 7.682446 0.000000 1.354212 1.355922 1.364656 7.482999 8.995198 6.303289 8.416455 10.364526 7.837233 8.512642 7.239028 8.890964 8.349858 7.639560 9.715571 5.787644 4.286756 3.781209 3.777533 1.500309 2.506409 2.501522 9.724697 0.000000 8.006970 7.846299 6.872594 2.054674 2.053427 2.567562 4.024846 4.482263 1.101171 3.136729 2.572867 2.577460 2.149104 2.735372 3.342085 3.930361 4.284896 4.959238 4.534551 5.919762 5.741023 5.375273 4.670207 7.067285 0.000000 9.279051 9.519162 7.790478 3.375406 3.378369 6.045725 7.468906 7.258256 3.769750 1.094264 2.161819 2.159307 5.219620 6.201655 5.924995 7.341061 7.291537 7.361068 7.541855 7.905124 7.671656 7.844831 7.857754 8.545691 3.885718 0.000000 10.007064 10.409205 8.799394 2.735962 2.747301 5.752795 6.710476 6.130727 3.265812 1.094049 2.152457 2.153488 4.442052 5.581294 4.853561 7.125613 7.389878 7.461614 7.910817 8.511137 8.036190 8.455620 6.874129 9.359058 3.874275 1.774160 0.000000 7.107529 7.349848 5.813891 2.078699 3.253663 3.941574 5.801300 6.335559 2.638982 2.175714 1.098722 2.807571 3.983895 4.487663 5.132059 5.069760 4.851628 4.914189 5.149036 5.533721 5.263559 5.483247 6.536177 6.345115 2.367102 2.473324 3.070213 0.000000 7.728953 8.405970 6.746035 2.035537 3.775637 4.662496 6.182219 6.473576 3.273276 2.184176 1.090257 3.451734 4.401444 4.989981 5.324603 5.765716 5.684227 5.424211 6.316908 6.449432 5.835744 6.676297 6.766357 7.237716 3.557307 2.584288 2.460084 1.778305 0.000000 10.837069 10.745803 9.362743 3.766565 2.034113 5.991588 6.797071 5.977923 3.265912 2.183888 3.450949 1.090210 4.417979 5.694308 4.670411 7.425537 7.793072 8.265613 7.987794 9.043142 8.880229 8.619584 6.846183 9.929262 3.562929 2.581281 2.459361 3.838560 4.310549 0.000000 9.298630 9.052042 7.748613 3.256738 2.077176 4.941790 6.223027 6.032914 2.640603 2.174163 2.808759 1.098683 4.003350 4.990356 4.726819 6.278386 6.426582 6.959054 6.438283 7.461639 7.459523 6.972402 6.596161 8.309407 2.379305 2.466369 3.069359 2.684726 3.838607 1.778177 0.000000 6.761726 7.033264 6.959150 4.707118 6.091125 2.085092 2.645213 4.921464 4.731853 7.037877 5.764776 7.013471 4.003411 2.676531 4.920855 1.090699 2.158678 2.670891 3.391893 4.808910 4.046757 4.556813 3.912327 6.288579 4.636326 7.844607 7.440029 5.624181 6.014900 7.988423 6.995222 0.000000 7.051185 6.762721 6.949849 5.171131 5.979842 2.084938 2.703241 4.973039 4.732102 7.254168 6.153323 6.895483 4.021767 2.706385 4.954783 1.091386 2.161173 3.382464 2.689624 4.813884 4.552283 4.060966 3.974112 6.292785 4.348472 8.016781 7.819303 5.820234 6.666348 7.824080 6.664370 1.778238 0.000000 11.196429 11.246772 10.368482 3.569847 2.456432 4.475145 3.802365 2.077102 2.778236 4.555399 4.673623 3.830120 2.140576 3.360952 1.083551 5.756158 6.833976 7.479986 7.473299 9.113491 8.609507 8.602464 3.242113 10.414748 3.675808 5.602470 4.406660 5.284087 5.377281 4.056761 4.497888 5.943662 5.971073 0.000000 4.808945 5.692048 5.273751 4.814671 6.794461 3.316721 4.810525 6.782500 5.401380 6.877078 5.379676 7.310509 5.291531 4.340009 6.435706 2.715010 2.151825 1.084417 3.396062 3.389216 2.146565 3.874711 6.024068 4.650704 5.207104 7.450976 7.329101 5.103326 5.265789 8.377508 7.248750 2.456308 3.697808 7.288280 0.000000 5.719598 4.832764 5.196301 5.765919 6.455896 3.268656 4.877677 6.839746 5.312264 7.292540 6.233865 6.925544 5.261068 4.343796 6.443451 2.718372 2.152788 3.396026 1.084527 3.389888 3.875016 2.146146 6.107757 4.645719 4.467597 7.768144 8.125935 5.501886 6.811519 7.885698 6.337405 3.715490 2.487254 7.277272 4.292144 0.000000 2.474062 3.929951 3.361301 6.235810 8.216742 5.211149 7.094704 9.029419 6.917873 7.736976 6.257248 8.348038 7.217396 6.433605 8.494693 4.663368 3.402718 2.150488 3.873337 2.155316 1.082848 3.406278 8.352178 2.715152 6.480170 7.991434 8.342701 5.691611 6.001537 9.431075 8.086233 4.739730 5.491279 9.243809 2.473633 4.957859 0.000000 3.966242 2.526829 3.236483 6.995819 7.936106 5.179744 7.140228 9.071736 6.846269 8.106386 7.004091 8.009533 7.193591 6.435304 8.499242 4.665432 3.403431 3.873477 2.150436 2.156283 3.406217 1.083187 8.412479 2.706319 5.898834 8.285431 9.049430 6.049448 7.395183 8.993235 7.275721 5.500647 4.759808 9.233490 4.957894 2.473830 4.301160 0.000000 11.044006 11.080764 10.900402 5.850559 5.921572 4.370356 2.061601 2.062439 5.266842 7.877159 7.275139 7.336681 3.764288 3.237772 3.249419 4.647677 6.146241 6.923155 6.985803 8.925941 8.299159 8.350992 1.085318 10.419692 5.730901 8.934247 7.907149 7.593342 7.781906 7.878972 7.663899 4.362293 4.432828 4.128059 6.606221 6.722303 8.993147 9.078905 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8177,.3461,1.0801;-5.904,.0973,-1.0793;-4.9025,1.824,-.223;2.2479,1.4465,.9889;3.7689,1.8289,-.7459;.9856,-1.1642,-.0675;2.6777,-2.7318,.1118;4.9555,-2.0315,.0643;2.7179,1.0103,-.2783;2.7544,3.7408,.3719;1.6986,2.7794,.9059;3.3253,3.1907,-.9307;3.2037,-.4048,-.1331;2.2871,-1.4698,-.0243;4.5375,-.7572,-.0794;.0075,-2.2397,.0403;-1.3411,-1.5788,.0175;-1.952,-1.1852,1.2107;-1.9776,-1.3142,-1.1987;-3.8036,-.2736,-.0263;-3.1807,-.5325,1.1947;-3.2053,-.6614,-1.2266;3.9985,-2.9472,.1517;-5.0985,.4834,-.0592;1.8832,1.0554,-.995;2.3142,4.7277,.1997;3.5574,3.8458,1.1075;.8157,2.7607,.2522;1.3794,3.037,1.916;4.201,3.7479,-1.2641;2.5705,3.2118,-1.7289;.1769,-2.7805,.9723;.1401,-2.9236,-.7998;5.3047,.0038,-.1592;-1.4638,-1.3887,2.1574;-1.5102,-1.6204,-2.1282;-3.6498,-.2315,2.1231;-3.6948,-.4604,-2.1717;4.3111,-3.9803,.2662; 0.3824711 0.1083133 0.0902737 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= 618 RedAO= T EigKep= 1.15D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.52D-07 NBFU= 616 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= 628 628 628 628 628 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84409477040 -1253.84409477041 -0.000000000005 -1253.84409477 2 1.249164662594e+03 -7.020792534807e+03 2.477237728911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323784390 LenY= 11323371584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12099 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.65D-14 1.00D-09 XBig12= 2.41D+02 6.29D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.65D-14 1.00D-09 XBig12= 5.44D+01 9.19D-01. 117 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 4.41D-01 4.84D-02. 117 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 2.71D-03 7.76D-03. 117 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 7.09D-06 2.32D-04. 113 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 1.15D-08 6.59D-06. 50 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 1.64D-11 4.50D-07. 3 vectors produced by pass 7 Test12= 4.65D-14 1.00D-09 XBig12= 1.97D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 751 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.402 -35.298 271.926 0.161 -2.562 238.034 353.857 -37.620 293.627 1.850 -3.784 278.258 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT35541.600S 2024-08-22T09:24:44.000 -24.72231 -24.72153 -24.71754 -19.17776 -19.14060 -19.13854 -14.32671 -14.32152 -10.43784 -10.29185 -10.28388 -10.24854 -10.23671 -10.22623 -10.21939 -10.21752 -10.21116 -10.20028 -10.20021 -10.19596 -10.19574 -10.19017 -10.18978 -10.16814 -1.32507 -1.23952 -1.23416 -1.10222 -1.08458 -1.01459 -0.99376 -0.89802 -0.88658 -0.83298 -0.81125 -0.78232 -0.76833 -0.74568 -0.70299 -0.69871 -0.68217 -0.64987 -0.64396 -0.63724 -0.61911 -0.60413 -0.59895 -0.58654 -0.57522 -0.56053 -0.55042 -0.51950 -0.50703 -0.50155 -0.49732 -0.48630 -0.48410 -0.48247 -0.46749 -0.46476 -0.46266 -0.45942 -0.44728 -0.44590 -0.44529 -0.43437 -0.43401 -0.42467 -0.42395 -0.42090 -0.41029 -0.40123 -0.38757 -0.38383 -0.37106 -0.36077 -0.35851 -0.35484 -0.34974 -0.33192 -0.31330 -0.31189 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N C 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 -0.135362 -0.127554 -0.096591 -0.136986 -0.179714 0.012709 -0.218087 -0.206770 -0.939063 -0.247826 -0.127421 -0.215989 0.694129 0.178076 -0.248822 -0.427792 0.046399 0.005104 -0.012708 -0.591054 -0.365097 -0.226302 0.010844 0.896105 0.184123 0.176260 0.176261 0.166553 0.179383 0.182111 0.168177 0.204766 0.203735 0.176253 0.161148 0.159538 0.172832 0.174397 0.174236 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F O O O N N C C C C C C C C C C C C C C C C -0.135362 -0.127554 -0.096591 -0.136986 -0.179714 0.012709 -0.218087 -0.206770 -0.754940 0.104695 0.218515 0.134298 0.694129 0.178076 -0.072569 -0.019291 0.046399 0.166253 0.146830 -0.591054 -0.192265 -0.051905 0.185080 0.896105 -0.00000 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0.730 1.566 1.147 21 0.775 1.447 0.924 22 0.777 1.442 0.916 23 0.780 1.432 0.901 24 0.816 1.344 0.772 25 0.836 1.295 0.711 26 0.859 1.241 0.648 27 0.873 1.211 0.615 28 0.904 1.142 0.546 29 0.923 1.102 0.509 30 0.950 1.047 0.462 31 0.958 1.033 0.450 32 0.961 1.026 0.445 0.601099e+25 24.778946 57.055632 0.171802e+10 9.235029 21.264439 0.100000e+01 0.000000 0.000000 0.246530e+09 8.391870 19.322996 0.141921e+08 7.152047 16.468197 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1851 1.8297 -1.1012 2.4423 -184.9280 -123.0949 -131.3691 18.8969 -3.0750 -0.5881 -38.4640 23.3691 15.0949 18.8969 -3.0750 -0.5881 -65.2441 81.5947 -1.2778 18.7776 48.4330 -2.4781 -45.0710 5.1842 -1.2320 -6.8246 -11996.0466 -2802.8508 -584.1323 402.1590 -17.0285 98.9342 -11.5069 4.6831 5.6261 -2213.7076 -1803.6856 -590.7318 -13.1979 -9.1742 6.4646 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1253.8440948 2.927E-9 4.905E-6 0.2968038 0.3170572 -1253.5270375 -1253.5260934 -1253.601162 -18.4025663,7.2127524,11.1898139,23.7073095,-1.4031936,1.9118015 C01 [X(C16H15F3N2O3)] -0.231168 0.8765849 -0.3185287 -0.8676863 0.0871466 0.4215911 0.127917 -0.4870636 0.0089253 0.4648291 -0.0057383 -0.818022 -0.8236325 0.1441848 -0.4086303 0.1966832 -0.5037816 0.048905 -0.459469 0.0691585 -0.8761568 -0.589057 -0.1077974 -0.0151911 0.0317962 -1.3726666 -0.0626577 -0.0113555 -0.060831 -0.3707557 -0.7498816 0.0609764 0.1403825 0.0853197 -1.447612 -0.2919312 0.2530103 -0.3646557 -1.0152195 -0.9935175 -0.317744 0.1816736 -0.3249511 -1.5225037 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Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4638,1.6767,.855;-5.3926,1.816,-1.3147;-4.0909,3.062,-.1021;2.5945,.6625,1.4104;4.3278,.9193,-.1384;.8456,-1.3254,-.1753;2.078,-3.2834,-.1946;4.4508,-3.1953,.0126;3.0678,.3337,.1124;3.7038,2.818,1.2543;2.3977,2.0869,1.5438;4.2502,2.3606,-.0939;3.177,-1.1627,.0215;2.0223,-1.9587,-.1177;4.3725,-1.8506,.0827;-.3709,-2.1154,-.3209;-1.5086,-1.1349,-.2958;-2.1208,-.7984,.914;-1.937,-.5197,-1.4758;-3.5616,.7493,-.2342;-3.1455,.1422,.9508;-2.9595,.4227,-1.4506;3.2957,-3.8352,-.1225;-4.6231,1.8091,-.1984;2.3449,.7091,-.6285;3.5368,3.8994,1.2424;4.4308,2.5906,2.0396;1.6065,2.4036,.8503;2.0519,2.2487,2.565;5.264,2.7203,-.2707;3.6067,2.7058,-.9148;-.4322,-2.8267,.5037;-.3261,-2.6631,-1.2638;5.3061,-1.3105,.1864;-1.7938,-1.2731,1.8326;-1.4682,-.7794,-2.4186;-3.6171,.3975,1.8915;-3.2886,.895,-2.3681;3.334,-4.9181,-.1828; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Benzpyrimoxan CONF45 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 19 19 16 16 16 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 2 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2040.5826046987 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0369137798 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.175345 0.000000 2.172446 2.171987 0.000000 8.140776 8.517647 7.262206 0.000000 9.870966 9.832339 8.687248 2.338656 0.000000 7.062756 7.076846 6.604846 3.086253 4.143158 0.000000 9.087485 9.114162 8.850301 4.291003 4.767272 2.313609 0.000000 11.079068 11.125107 10.589086 4.503659 4.119174 4.065653 2.383480 0.000000 8.668479 8.707026 7.664006 1.420188 1.411934 2.788081 3.762554 3.791635 0.000000 9.246980 9.505219 7.915654 2.429206 2.436011 5.232673 6.478338 6.185432 2.807171 0.000000 7.902261 8.302635 6.764787 1.444032 2.813930 4.124059 5.653606 5.870356 2.360361 1.524529 0.000000 9.784108 9.735009 8.370560 2.808515 1.444076 5.018370 6.048330 5.560511 2.355615 1.524942 2.487654 0.000000 9.133433 9.170387 8.407491 2.366383 2.384225 2.345329 2.398270 2.398813 1.503092 4.200362 3.672057 3.684882 0.000000 8.378746 8.406055 7.910691 3.087594 3.687631 1.337524 1.328059 2.728371 2.530014 5.246574 4.389513 4.860049 1.409376 0.000000 10.478120 10.523994 9.787639 3.352626 2.779054 3.575127 2.719265 1.348792 2.544473 4.859585 4.640918 4.216661 1.380681 2.361231 0.000000 6.457549 6.454516 6.378998 4.416721 5.596462 1.457782 2.716115 4.952430 4.243832 6.589576 5.366643 6.437381 3.689492 2.406903 4.767910 0.000000 4.987292 4.983128 4.931545 4.793449 6.189380 2.364968 4.182071 6.313089 4.823560 6.722923 5.387327 6.739641 4.696402 3.630080 5.936581 1.502083 0.000000 4.159957 4.744170 4.451574 4.961282 6.755939 3.203745 5.003393 7.052948 5.370796 6.864408 5.397989 7.182217 5.384770 4.424455 6.630328 2.514262 1.397045 0.000000 4.763921 4.174041 4.399453 5.501088 6.565616 3.175396 5.039784 7.083666 5.319634 7.100172 5.890809 6.963237 5.367322 4.426177 6.634016 2.516467 1.397988 2.413022 0.000000 2.380020 2.378631 2.376145 6.372567 7.891865 4.871506 6.933213 8.934227 6.651459 7.699456 6.361122 7.977468 7.009280 6.207009 8.355275 4.288901 2.787310 2.406201 2.406545 0.000000 2.781785 3.603277 3.244594 5.781780 7.592138 4.398963 6.350694 8.350055 6.272493 7.359674 5.904271 7.791549 6.522268 5.679906 7.825934 3.796333 2.421671 1.391444 2.790492 1.394941 0.000000 3.627656 2.807136 3.172513 6.252109 7.421117 4.377261 6.378720 8.375131 6.227240 7.579794 6.358851 7.587807 6.506636 5.680249 7.827936 3.797164 2.421689 2.790295 1.390728 1.396054 2.424833 0.000000 10.395433 10.432819 10.106130 4.803221 4.865209 3.507819 1.338842 1.327404 4.181684 6.806373 6.217183 6.268896 2.679002 2.267776 2.267182 4.054762 5.513868 6.295627 6.340727 8.249428 7.645956 7.682446 0.000000 1.354212 1.355922 1.364656 7.482999 8.995198 6.303289 8.416455 10.364526 7.837233 8.512642 7.239028 8.890964 8.349858 7.639560 9.715571 5.787644 4.286756 3.781209 3.777533 1.500309 2.506409 2.501522 9.724697 0.000000 8.006970 7.846299 6.872594 2.054674 2.053427 2.567562 4.024846 4.482263 1.101171 3.136729 2.572867 2.577460 2.149104 2.735372 3.342085 3.930361 4.284896 4.959238 4.534551 5.919762 5.741023 5.375273 4.670207 7.067285 0.000000 9.279051 9.519162 7.790478 3.375406 3.378369 6.045725 7.468906 7.258256 3.769750 1.094264 2.161819 2.159307 5.219620 6.201655 5.924995 7.341061 7.291537 7.361068 7.541855 7.905124 7.671656 7.844831 7.857754 8.545691 3.885718 0.000000 10.007064 10.409205 8.799394 2.735962 2.747301 5.752795 6.710476 6.130727 3.265812 1.094049 2.152457 2.153488 4.442052 5.581294 4.853561 7.125613 7.389878 7.461614 7.910817 8.511137 8.036190 8.455620 6.874129 9.359058 3.874275 1.774160 0.000000 7.107529 7.349848 5.813891 2.078699 3.253663 3.941574 5.801300 6.335559 2.638982 2.175714 1.098722 2.807571 3.983895 4.487663 5.132059 5.069760 4.851628 4.914189 5.149036 5.533721 5.263559 5.483247 6.536177 6.345115 2.367102 2.473324 3.070213 0.000000 7.728953 8.405970 6.746035 2.035537 3.775637 4.662496 6.182219 6.473576 3.273276 2.184176 1.090257 3.451734 4.401444 4.989981 5.324603 5.765716 5.684227 5.424211 6.316908 6.449432 5.835744 6.676297 6.766357 7.237716 3.557307 2.584288 2.460084 1.778305 0.000000 10.837069 10.745803 9.362743 3.766565 2.034113 5.991588 6.797071 5.977923 3.265912 2.183888 3.450949 1.090210 4.417979 5.694308 4.670411 7.425537 7.793072 8.265613 7.987794 9.043142 8.880229 8.619584 6.846183 9.929262 3.562929 2.581281 2.459361 3.838560 4.310549 0.000000 9.298630 9.052042 7.748613 3.256738 2.077176 4.941790 6.223027 6.032914 2.640603 2.174163 2.808759 1.098683 4.003350 4.990356 4.726819 6.278386 6.426582 6.959054 6.438283 7.461639 7.459523 6.972402 6.596161 8.309407 2.379305 2.466369 3.069359 2.684726 3.838607 1.778177 0.000000 6.761726 7.033264 6.959150 4.707118 6.091125 2.085092 2.645213 4.921464 4.731853 7.037877 5.764776 7.013471 4.003411 2.676531 4.920855 1.090699 2.158678 2.670891 3.391893 4.808910 4.046757 4.556813 3.912327 6.288579 4.636326 7.844607 7.440029 5.624181 6.014900 7.988423 6.995222 0.000000 7.051185 6.762721 6.949849 5.171131 5.979842 2.084938 2.703241 4.973039 4.732102 7.254168 6.153323 6.895483 4.021767 2.706385 4.954783 1.091386 2.161173 3.382464 2.689624 4.813884 4.552283 4.060966 3.974112 6.292785 4.348472 8.016781 7.819303 5.820234 6.666348 7.824080 6.664370 1.778238 0.000000 11.196429 11.246772 10.368482 3.569847 2.456432 4.475145 3.802365 2.077102 2.778236 4.555399 4.673623 3.830120 2.140576 3.360952 1.083551 5.756158 6.833976 7.479986 7.473299 9.113491 8.609507 8.602464 3.242113 10.414748 3.675808 5.602470 4.406660 5.284087 5.377281 4.056761 4.497888 5.943662 5.971073 0.000000 4.808945 5.692048 5.273751 4.814671 6.794461 3.316721 4.810525 6.782500 5.401380 6.877078 5.379676 7.310509 5.291531 4.340009 6.435706 2.715010 2.151825 1.084417 3.396062 3.389216 2.146565 3.874711 6.024068 4.650704 5.207104 7.450976 7.329101 5.103326 5.265789 8.377508 7.248750 2.456308 3.697808 7.288280 0.000000 5.719598 4.832764 5.196301 5.765919 6.455896 3.268656 4.877677 6.839746 5.312264 7.292540 6.233865 6.925544 5.261068 4.343796 6.443451 2.718372 2.152788 3.396026 1.084527 3.389888 3.875016 2.146146 6.107757 4.645719 4.467597 7.768144 8.125935 5.501886 6.811519 7.885698 6.337405 3.715490 2.487254 7.277272 4.292144 0.000000 2.474062 3.929951 3.361301 6.235810 8.216742 5.211149 7.094704 9.029419 6.917873 7.736976 6.257248 8.348038 7.217396 6.433605 8.494693 4.663368 3.402718 2.150488 3.873337 2.155316 1.082848 3.406278 8.352178 2.715152 6.480170 7.991434 8.342701 5.691611 6.001537 9.431075 8.086233 4.739730 5.491279 9.243809 2.473633 4.957859 0.000000 3.966242 2.526829 3.236483 6.995819 7.936106 5.179744 7.140228 9.071736 6.846269 8.106386 7.004091 8.009533 7.193591 6.435304 8.499242 4.665432 3.403431 3.873477 2.150436 2.156283 3.406217 1.083187 8.412479 2.706319 5.898834 8.285431 9.049430 6.049448 7.395183 8.993235 7.275721 5.500647 4.759808 9.233490 4.957894 2.473830 4.301160 0.000000 11.044006 11.080764 10.900402 5.850559 5.921572 4.370356 2.061601 2.062439 5.266842 7.877159 7.275139 7.336681 3.764288 3.237772 3.249419 4.647677 6.146241 6.923155 6.985803 8.925941 8.299159 8.350992 1.085318 10.419692 5.730901 8.934247 7.907149 7.593342 7.781906 7.878972 7.663899 4.362293 4.432828 4.128059 6.606221 6.722303 8.993147 9.078905 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8177,.3461,1.0801;-5.904,.0973,-1.0793;-4.9025,1.824,-.223;2.2479,1.4465,.9889;3.7689,1.8289,-.7459;.9856,-1.1642,-.0675;2.6777,-2.7318,.1118;4.9555,-2.0315,.0643;2.7179,1.0103,-.2783;2.7544,3.7408,.3719;1.6986,2.7794,.9059;3.3253,3.1907,-.9307;3.2037,-.4048,-.1331;2.2871,-1.4698,-.0243;4.5375,-.7572,-.0794;.0075,-2.2397,.0403;-1.3411,-1.5788,.0175;-1.952,-1.1852,1.2107;-1.9776,-1.3142,-1.1987;-3.8036,-.2736,-.0263;-3.1807,-.5325,1.1947;-3.2053,-.6614,-1.2266;3.9985,-2.9472,.1517;-5.0985,.4834,-.0592;1.8832,1.0554,-.995;2.3142,4.7277,.1997;3.5574,3.8458,1.1075;.8157,2.7607,.2522;1.3794,3.037,1.916;4.201,3.7479,-1.2641;2.5705,3.2118,-1.7289;.1769,-2.7805,.9723;.1401,-2.9236,-.7998;5.3047,.0038,-.1592;-1.4638,-1.3887,2.1574;-1.5102,-1.6204,-2.1282;-3.6498,-.2315,2.1231;-3.6948,-.4604,-2.1717;4.3111,-3.9803,.2662; 0.3824711 0.1083133 0.0902737 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= 618 RedAO= T EigKep= 1.15D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.52D-07 NBFU= 616 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= 628 628 628 628 628 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84409477053 -1253.84409477 1 1.249164661897e+03 -7.020792533585e+03 2.477237728385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323784390 LenY= 11323371584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.05898 0.06424 0.07130 0.07332 0.07530 0.08083 0.08325 0.08872 0.09282 0.09679 0.09722 0.10099 0.10700 0.11005 0.11156 0.11387 0.11730 0.12044 0.12500 0.12697 0.12930 0.13220 0.13400 0.14209 0.14840 0.15310 0.15434 0.15677 0.15787 0.16103 0.16218 0.16534 0.16695 0.17242 0.17388 0.17748 0.17931 0.18408 0.19252 0.19297 0.19588 0.19724 0.20153 0.20185 0.20280 0.20349 0.20852 0.21016 0.21294 0.21577 0.21824 0.21944 0.22464 0.22628 0.23006 0.23136 0.23376 0.23450 0.23836 0.24014 0.24413 0.24605 0.25034 0.25395 0.25531 0.25615 0.25801 0.25996 0.26492 0.26765 0.26930 0.27395 0.27531 0.27671 0.27853 0.28223 0.28408 0.29194 0.29457 0.29695 0.29885 0.30336 0.30510 0.31362 0.31635 0.32036 0.32683 0.33024 0.33382 0.33410 0.34129 0.34407 0.34620 0.34834 0.34895 0.35584 0.35765 0.36776 0.36837 0.37333 0.37963 0.38351 0.38781 0.39782 0.40078 0.40536 0.41104 0.41507 0.41713 0.41963 0.42580 0.43703 0.44116 0.44446 0.45622 0.46564 0.46817 0.47359 0.48307 0.48416 0.50413 0.50734 0.51661 0.51817 0.52032 0.52968 0.54330 0.54967 0.55413 0.55738 0.56008 0.56839 0.57540 0.58382 0.58685 0.59515 0.60370 0.60755 0.61186 0.61779 0.62025 0.62887 0.63534 0.63749 0.64410 0.64697 0.65226 0.65768 0.66337 0.67411 0.68601 0.69103 0.69483 0.69737 0.70083 0.70519 0.70982 0.71390 0.71561 0.71746 0.72168 0.72498 0.73238 0.73712 0.74501 0.74993 0.75615 0.75829 0.76472 0.77035 0.77408 0.77652 0.78156 0.78893 0.79265 0.80646 0.82997 0.84109 0.86036 0.86582 0.87013 0.87854 0.88712 0.89150 0.89865 0.90372 0.90929 0.91887 0.92236 0.94565 0.94946 0.95631 0.96406 0.96855 0.98281 0.98857 0.99906 1.01403 1.01920 1.02361 1.03277 1.03470 1.04563 1.06037 1.06632 1.07147 1.07517 1.08648 1.09846 1.10963 1.11524 1.12591 1.13159 1.13537 1.14494 1.15240 1.16576 1.17051 1.18673 1.20610 1.22911 1.25347 1.26119 1.26974 1.27441 1.29631 1.30956 1.32007 1.32982 1.34062 1.36159 1.37208 1.37957 1.38656 1.39707 1.40129 1.40878 1.41786 1.42368 1.43391 1.44295 1.45022 1.46059 1.46905 1.47911 1.48025 1.49912 1.50266 1.50617 1.51113 1.51715 1.52128 1.52338 1.53652 1.54457 1.55380 1.56019 1.56425 1.57264 1.57491 1.58369 1.58436 1.59430 1.60851 1.61113 1.62231 1.63224 1.64362 1.64582 1.65408 1.65503 1.65885 1.67979 1.68434 1.69130 1.69497 1.70340 1.71443 1.71995 1.72508 1.73140 1.73937 1.74507 1.75646 1.76748 1.77191 1.78137 1.79369 1.79881 1.80448 1.80782 1.82695 1.82867 1.83426 1.86576 1.88185 1.88707 1.88993 1.89952 1.90659 1.92212 1.92368 1.92589 1.93574 1.93834 1.95342 1.95886 1.97581 1.98587 1.99288 2.00291 2.01970 2.01987 2.03633 2.05942 2.07455 2.07934 2.08884 2.11162 2.13516 2.13655 2.14161 2.15872 2.16820 2.17863 2.19191 2.19897 2.21217 2.24110 2.25437 2.26399 2.27732 2.28269 2.29094 2.30157 2.32176 2.33107 2.35984 2.36359 2.37603 2.39025 2.40055 2.40816 2.42027 2.43721 2.45321 2.47411 2.49041 2.52798 2.53069 2.55309 2.58616 2.59384 2.61596 2.62784 2.63467 2.64485 2.65585 2.67452 2.67926 2.68193 2.68871 2.71681 2.72736 2.73147 2.74291 2.74756 2.75918 2.76607 2.77618 2.78705 2.79461 2.80026 2.81094 2.82416 2.82762 2.83172 2.83730 2.84961 2.85465 2.86106 2.86732 2.87114 2.87616 2.87838 2.90200 2.92032 2.92629 2.93699 2.93921 2.94512 2.95348 2.97955 2.98430 2.99817 3.00713 3.02495 3.03393 3.05991 3.07648 3.09561 3.10289 3.11513 3.13782 3.17747 3.18456 3.21836 3.22362 3.23799 3.25605 3.28804 3.30798 3.33725 3.35324 3.38098 3.40809 3.41665 3.44475 3.45662 3.48769 3.50712 3.60483 3.60869 3.64590 3.67039 3.70118 3.71062 3.74292 3.74967 3.75406 3.76034 3.77055 3.77485 3.78171 3.78922 3.80885 3.81763 3.88016 3.90853 3.91233 3.91739 3.92957 3.95077 3.96884 3.99030 3.99529 4.01687 4.06294 4.10118 4.11727 4.13592 4.14267 4.15864 4.17748 4.18361 4.18550 4.24834 4.31118 4.32436 4.39235 4.42385 4.53074 4.69683 4.83870 4.89830 4.92028 4.93975 5.04013 5.10483 5.14403 5.26968 5.37444 5.43576 5.44249 5.58807 5.74888 5.84168 6.31705 6.32867 6.36184 6.37844 6.38398 6.40501 6.46232 6.71496 6.72988 23.48898 23.64030 23.70684 23.78383 23.87195 23.88064 23.89389 23.92520 23.94043 23.94404 23.95582 23.96583 24.05807 24.09281 24.09567 24.17670 35.62909 35.66913 49.95024 49.95525 49.97563 66.74920 66.76189 66.81146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N C 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 -0.135362 -0.127554 -0.096591 -0.136986 -0.179714 0.012709 -0.218087 -0.206770 -0.939063 -0.247826 -0.127421 -0.215989 0.694129 0.178076 -0.248822 -0.427792 0.046399 0.005105 -0.012708 -0.591054 -0.365097 -0.226302 0.010844 0.896105 0.184123 0.176260 0.176261 0.166553 0.179383 0.182111 0.168177 0.204766 0.203735 0.176253 0.161148 0.159538 0.172832 0.174397 0.174236 -0.00000 -1.1851 1.8297 -1.1012 2.4423 -184.9280 -123.0949 -131.3691 18.8969 -3.0750 -0.5881 -38.4640 23.3691 15.0949 18.8969 -3.0750 -0.5881 -65.2441 81.5947 -1.2778 18.7776 48.4330 -2.4781 -45.0710 5.1842 -1.2320 -6.8246 -11996.0468 -2802.8508 -584.1323 402.1591 -17.0285 98.9342 -11.5069 4.6831 5.6261 -2213.7077 -1803.6856 -590.7318 -13.1979 -9.1742 6.4646 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Benzpyrimoxan CONF45 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8440948 RMSD=3.369e-09 Dipole=-0.2311682,0.8765851,-0.3185287 Quadrupole=-18.402568,7.2127522,11.1898158,23.7073116,-1.4031936,1.9118013 PG=C01 [X(C16H15F3N2O3)] 0 -5.4637696706 1.6767372571 0.8549860159 0 -5.3926149398 1.8159743803 -1.3147323504 0 -4.090938504 3.0619950126 -0.1020495888 0 2.5944615409 0.6625169542 1.4104204468 0 4.3278284936 0.9192580993 -0.1383971059 0 0.8455997545 -1.3253967042 -0.1753407753 0 2.0779970725 -3.2833576235 -0.1945865431 0 4.4508255118 -3.195311038 0.0125562432 0 3.0677785841 0.3336696664 0.1124353234 0 3.7038232329 2.8179731752 1.2543152711 0 2.3977274995 2.0868579792 1.5437514881 0 4.2501763599 2.3605587172 -0.093912117 0 3.1769816434 -1.1626904618 0.0215161006 0 2.0222792865 -1.9586985118 -0.1176753384 0 4.3725068697 -1.8506246903 0.0827250016 0 -0.3709085016 -2.1153700013 -0.3208654765 0 -1.5086064592 -1.1349274189 -0.2957988916 0 -2.1207958407 -0.7983959996 0.9140382057 0 -1.9370012741 -0.5197092511 -1.4757796832 0 -3.5616255968 0.7493257928 -0.2341656081 0 -3.1454875986 0.1422279629 0.9507909799 0 -2.9594589992 0.4226643315 -1.4505761415 0 3.2956970444 -3.8351827044 -0.1225164439 0 -4.6230514023 1.8090529385 -0.1983775073 0 2.3448504723 0.7091213217 -0.6285028024 0 3.53682123 3.8993533612 1.2424415728 0 4.4308183329 2.5905697863 2.0396230894 0 1.6064981226 2.4035523382 0.8503175591 0 2.0519150097 2.2487349719 2.5649613323 0 5.2640469588 2.7202637853 -0.270651168 0 3.6066993317 2.7058366695 -0.9147809662 0 -0.432172135 -2.8266583013 0.5037187737 0 -0.3260736721 -2.6630839217 -1.263798685 0 5.3060790742 -1.3104538974 0.1863603526 0 -1.7937526798 -1.2730507966 1.8325723221 0 -1.4681830659 -0.7793735564 -2.4186379584 0 -3.6171115985 0.3975024952 1.8915174315 0 -3.2885689722 0.8949858003 -2.3681240496 0 3.3339893711 -4.918149109 -0.1827872379 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4638,1.6767,.855;-5.3926,1.816,-1.3147;-4.0909,3.062,-.1021;2.5945,.6625,1.4104;4.3278,.9193,-.1384;.8456,-1.3254,-.1753;2.078,-3.2834,-.1946;4.4508,-3.1953,.0126;3.0678,.3337,.1124;3.7038,2.818,1.2543;2.3977,2.0869,1.5438;4.2502,2.3606,-.0939;3.177,-1.1627,.0215;2.0223,-1.9587,-.1177;4.3725,-1.8506,.0827;-.3709,-2.1154,-.3209;-1.5086,-1.1349,-.2958;-2.1208,-.7984,.914;-1.937,-.5197,-1.4758;-3.5616,.7493,-.2342;-3.1455,.1422,.9508;-2.9595,.4227,-1.4506;3.2957,-3.8352,-.1225;-4.6231,1.8091,-.1984;2.3449,.7091,-.6285;3.5368,3.8994,1.2424;4.4308,2.5906,2.0396;1.6065,2.4036,.8503;2.0519,2.2487,2.565;5.264,2.7203,-.2707;3.6067,2.7058,-.9148;-.4322,-2.8267,.5037;-.3261,-2.6631,-1.2638;5.3061,-1.3105,.1864;-1.7938,-1.2731,1.8326;-1.4682,-.7794,-2.4186;-3.6171,.3975,1.8915;-3.2886,.895,-2.3681;3.334,-4.9181,-.1828; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Benzpyrimoxan CONF45 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 19 19 16 16 16 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 2 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2040.5826046987 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0369137798 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.175345 0.000000 2.172446 2.171987 0.000000 8.140776 8.517647 7.262206 0.000000 9.870966 9.832339 8.687248 2.338656 0.000000 7.062756 7.076846 6.604846 3.086253 4.143158 0.000000 9.087485 9.114162 8.850301 4.291003 4.767272 2.313609 0.000000 11.079068 11.125107 10.589086 4.503659 4.119174 4.065653 2.383480 0.000000 8.668479 8.707026 7.664006 1.420188 1.411934 2.788081 3.762554 3.791635 0.000000 9.246980 9.505219 7.915654 2.429206 2.436011 5.232673 6.478338 6.185432 2.807171 0.000000 7.902261 8.302635 6.764787 1.444032 2.813930 4.124059 5.653606 5.870356 2.360361 1.524529 0.000000 9.784108 9.735009 8.370560 2.808515 1.444076 5.018370 6.048330 5.560511 2.355615 1.524942 2.487654 0.000000 9.133433 9.170387 8.407491 2.366383 2.384225 2.345329 2.398270 2.398813 1.503092 4.200362 3.672057 3.684882 0.000000 8.378746 8.406055 7.910691 3.087594 3.687631 1.337524 1.328059 2.728371 2.530014 5.246574 4.389513 4.860049 1.409376 0.000000 10.478120 10.523994 9.787639 3.352626 2.779054 3.575127 2.719265 1.348792 2.544473 4.859585 4.640918 4.216661 1.380681 2.361231 0.000000 6.457549 6.454516 6.378998 4.416721 5.596462 1.457782 2.716115 4.952430 4.243832 6.589576 5.366643 6.437381 3.689492 2.406903 4.767910 0.000000 4.987292 4.983128 4.931545 4.793449 6.189380 2.364968 4.182071 6.313089 4.823560 6.722923 5.387327 6.739641 4.696402 3.630080 5.936581 1.502083 0.000000 4.159957 4.744170 4.451574 4.961282 6.755939 3.203745 5.003393 7.052948 5.370796 6.864408 5.397989 7.182217 5.384770 4.424455 6.630328 2.514262 1.397045 0.000000 4.763921 4.174041 4.399453 5.501088 6.565616 3.175396 5.039784 7.083666 5.319634 7.100172 5.890809 6.963237 5.367322 4.426177 6.634016 2.516467 1.397988 2.413022 0.000000 2.380020 2.378631 2.376145 6.372567 7.891865 4.871506 6.933213 8.934227 6.651459 7.699456 6.361122 7.977468 7.009280 6.207009 8.355275 4.288901 2.787310 2.406201 2.406545 0.000000 2.781785 3.603277 3.244594 5.781780 7.592138 4.398963 6.350694 8.350055 6.272493 7.359674 5.904271 7.791549 6.522268 5.679906 7.825934 3.796333 2.421671 1.391444 2.790492 1.394941 0.000000 3.627656 2.807136 3.172513 6.252109 7.421117 4.377261 6.378720 8.375131 6.227240 7.579794 6.358851 7.587807 6.506636 5.680249 7.827936 3.797164 2.421689 2.790295 1.390728 1.396054 2.424833 0.000000 10.395433 10.432819 10.106130 4.803221 4.865209 3.507819 1.338842 1.327404 4.181684 6.806373 6.217183 6.268896 2.679002 2.267776 2.267182 4.054762 5.513868 6.295627 6.340727 8.249428 7.645956 7.682446 0.000000 1.354212 1.355922 1.364656 7.482999 8.995198 6.303289 8.416455 10.364526 7.837233 8.512642 7.239028 8.890964 8.349858 7.639560 9.715571 5.787644 4.286756 3.781209 3.777533 1.500309 2.506409 2.501522 9.724697 0.000000 8.006970 7.846299 6.872594 2.054674 2.053427 2.567562 4.024846 4.482263 1.101171 3.136729 2.572867 2.577460 2.149104 2.735372 3.342085 3.930361 4.284896 4.959238 4.534551 5.919762 5.741023 5.375273 4.670207 7.067285 0.000000 9.279051 9.519162 7.790478 3.375406 3.378369 6.045725 7.468906 7.258256 3.769750 1.094264 2.161819 2.159307 5.219620 6.201655 5.924995 7.341061 7.291537 7.361068 7.541855 7.905124 7.671656 7.844831 7.857754 8.545691 3.885718 0.000000 10.007064 10.409205 8.799394 2.735962 2.747301 5.752795 6.710476 6.130727 3.265812 1.094049 2.152457 2.153488 4.442052 5.581294 4.853561 7.125613 7.389878 7.461614 7.910817 8.511137 8.036190 8.455620 6.874129 9.359058 3.874275 1.774160 0.000000 7.107529 7.349848 5.813891 2.078699 3.253663 3.941574 5.801300 6.335559 2.638982 2.175714 1.098722 2.807571 3.983895 4.487663 5.132059 5.069760 4.851628 4.914189 5.149036 5.533721 5.263559 5.483247 6.536177 6.345115 2.367102 2.473324 3.070213 0.000000 7.728953 8.405970 6.746035 2.035537 3.775637 4.662496 6.182219 6.473576 3.273276 2.184176 1.090257 3.451734 4.401444 4.989981 5.324603 5.765716 5.684227 5.424211 6.316908 6.449432 5.835744 6.676297 6.766357 7.237716 3.557307 2.584288 2.460084 1.778305 0.000000 10.837069 10.745803 9.362743 3.766565 2.034113 5.991588 6.797071 5.977923 3.265912 2.183888 3.450949 1.090210 4.417979 5.694308 4.670411 7.425537 7.793072 8.265613 7.987794 9.043142 8.880229 8.619584 6.846183 9.929262 3.562929 2.581281 2.459361 3.838560 4.310549 0.000000 9.298630 9.052042 7.748613 3.256738 2.077176 4.941790 6.223027 6.032914 2.640603 2.174163 2.808759 1.098683 4.003350 4.990356 4.726819 6.278386 6.426582 6.959054 6.438283 7.461639 7.459523 6.972402 6.596161 8.309407 2.379305 2.466369 3.069359 2.684726 3.838607 1.778177 0.000000 6.761726 7.033264 6.959150 4.707118 6.091125 2.085092 2.645213 4.921464 4.731853 7.037877 5.764776 7.013471 4.003411 2.676531 4.920855 1.090699 2.158678 2.670891 3.391893 4.808910 4.046757 4.556813 3.912327 6.288579 4.636326 7.844607 7.440029 5.624181 6.014900 7.988423 6.995222 0.000000 7.051185 6.762721 6.949849 5.171131 5.979842 2.084938 2.703241 4.973039 4.732102 7.254168 6.153323 6.895483 4.021767 2.706385 4.954783 1.091386 2.161173 3.382464 2.689624 4.813884 4.552283 4.060966 3.974112 6.292785 4.348472 8.016781 7.819303 5.820234 6.666348 7.824080 6.664370 1.778238 0.000000 11.196429 11.246772 10.368482 3.569847 2.456432 4.475145 3.802365 2.077102 2.778236 4.555399 4.673623 3.830120 2.140576 3.360952 1.083551 5.756158 6.833976 7.479986 7.473299 9.113491 8.609507 8.602464 3.242113 10.414748 3.675808 5.602470 4.406660 5.284087 5.377281 4.056761 4.497888 5.943662 5.971073 0.000000 4.808945 5.692048 5.273751 4.814671 6.794461 3.316721 4.810525 6.782500 5.401380 6.877078 5.379676 7.310509 5.291531 4.340009 6.435706 2.715010 2.151825 1.084417 3.396062 3.389216 2.146565 3.874711 6.024068 4.650704 5.207104 7.450976 7.329101 5.103326 5.265789 8.377508 7.248750 2.456308 3.697808 7.288280 0.000000 5.719598 4.832764 5.196301 5.765919 6.455896 3.268656 4.877677 6.839746 5.312264 7.292540 6.233865 6.925544 5.261068 4.343796 6.443451 2.718372 2.152788 3.396026 1.084527 3.389888 3.875016 2.146146 6.107757 4.645719 4.467597 7.768144 8.125935 5.501886 6.811519 7.885698 6.337405 3.715490 2.487254 7.277272 4.292144 0.000000 2.474062 3.929951 3.361301 6.235810 8.216742 5.211149 7.094704 9.029419 6.917873 7.736976 6.257248 8.348038 7.217396 6.433605 8.494693 4.663368 3.402718 2.150488 3.873337 2.155316 1.082848 3.406278 8.352178 2.715152 6.480170 7.991434 8.342701 5.691611 6.001537 9.431075 8.086233 4.739730 5.491279 9.243809 2.473633 4.957859 0.000000 3.966242 2.526829 3.236483 6.995819 7.936106 5.179744 7.140228 9.071736 6.846269 8.106386 7.004091 8.009533 7.193591 6.435304 8.499242 4.665432 3.403431 3.873477 2.150436 2.156283 3.406217 1.083187 8.412479 2.706319 5.898834 8.285431 9.049430 6.049448 7.395183 8.993235 7.275721 5.500647 4.759808 9.233490 4.957894 2.473830 4.301160 0.000000 11.044006 11.080764 10.900402 5.850559 5.921572 4.370356 2.061601 2.062439 5.266842 7.877159 7.275139 7.336681 3.764288 3.237772 3.249419 4.647677 6.146241 6.923155 6.985803 8.925941 8.299159 8.350992 1.085318 10.419692 5.730901 8.934247 7.907149 7.593342 7.781906 7.878972 7.663899 4.362293 4.432828 4.128059 6.606221 6.722303 8.993147 9.078905 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8177,.3461,1.0801;-5.904,.0973,-1.0793;-4.9025,1.824,-.223;2.2479,1.4465,.9889;3.7689,1.8289,-.7459;.9856,-1.1642,-.0675;2.6777,-2.7318,.1118;4.9555,-2.0315,.0643;2.7179,1.0103,-.2783;2.7544,3.7408,.3719;1.6986,2.7794,.9059;3.3253,3.1907,-.9307;3.2037,-.4048,-.1331;2.2871,-1.4698,-.0243;4.5375,-.7572,-.0794;.0075,-2.2397,.0403;-1.3411,-1.5788,.0175;-1.952,-1.1852,1.2107;-1.9776,-1.3142,-1.1987;-3.8036,-.2736,-.0263;-3.1807,-.5325,1.1947;-3.2053,-.6614,-1.2266;3.9985,-2.9472,.1517;-5.0985,.4834,-.0592;1.8832,1.0554,-.995;2.3142,4.7277,.1997;3.5574,3.8458,1.1075;.8157,2.7607,.2522;1.3794,3.037,1.916;4.201,3.7479,-1.2641;2.5705,3.2118,-1.7289;.1769,-2.7805,.9723;.1401,-2.9236,-.7998;5.3047,.0038,-.1592;-1.4638,-1.3887,2.1574;-1.5102,-1.6204,-2.1282;-3.6498,-.2315,2.1231;-3.6948,-.4604,-2.1717;4.3111,-3.9803,.2662; 0.3824711 0.1083133 0.0902737 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= 618 RedAO= T EigKep= 1.15D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.52D-07 NBFU= 616 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= 628 628 628 628 628 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84409477053 -1253.84409477039 0.000000000140 -1253.84409477 2 1.249164662179e+03 -7.020792532074e+03 2.477237726593e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323784390 LenY= 11323371584 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 4.8302 256.68 0.0010 0.000 83 90 0.15914 84 90 -0.26446 87 90 0.60255 88 90 -0.18490 -1253.66658729 2 Singlet-A 5.1297 241.70 0.0091 0.000 83 91 0.11189 84 91 -0.14522 84 92 0.17635 86 89 0.15382 87 91 0.56008 87 92 -0.18988 88 89 0.12310 88 91 -0.15919 3 Singlet-A 5.1830 239.21 0.0117 0.000 83 91 -0.10445 84 91 0.23771 84 92 0.14216 85 89 0.11332 86 89 0.41465 87 92 0.28633 88 89 0.34023 4 Singlet-A 5.3313 232.56 0.1187 0.000 81 91 -0.11067 82 91 0.13054 86 90 -0.10714 87 90 0.17870 88 90 0.61262 88 91 0.10168 5 Singlet-A 5.4051 229.39 0.0030 0.000 85 89 -0.15631 86 89 -0.33299 88 89 0.57877 6 Singlet-A 5.5223 224.51 0.0011 0.000 84 90 0.11269 85 90 0.64601 86 90 -0.24725 7 Singlet-A 5.5764 222.34 0.1578 0.000 86 91 -0.10027 87 89 0.67268 88 89 -0.11376 8 Singlet-A 5.7169 216.87 0.0277 0.000 81 90 0.10924 82 90 0.14208 83 90 0.46856 84 90 0.41222 88 91 -0.21039 9 Singlet-A 5.7311 216.34 0.0048 0.000 85 89 0.64514 86 89 -0.23053 10 Singlet-A 5.7609 215.22 0.2539 0.000 81 90 0.11411 83 90 0.14229 84 89 0.15072 84 90 0.15354 86 90 -0.14379 86 91 -0.10999 87 91 0.14847 88 90 -0.15173 88 91 0.56944 PT15615.800S 2024-08-22T09:59:00.000 -24.72231 -24.72153 -24.71754 -19.17776 -19.14060 -19.13854 -14.32671 -14.32152 -10.43784 -10.29185 -10.28388 -10.24854 -10.23671 -10.22623 -10.21939 -10.21752 -10.21116 -10.20028 -10.20021 -10.19596 -10.19574 -10.19017 -10.18978 -10.16814 -1.32507 -1.23952 -1.23416 -1.10222 -1.08458 -1.01459 -0.99376 -0.89802 -0.88658 -0.83298 -0.81125 -0.78232 -0.76833 -0.74568 -0.70299 -0.69871 -0.68217 -0.64987 -0.64396 -0.63724 -0.61911 -0.60413 -0.59895 -0.58654 -0.57522 -0.56053 -0.55042 -0.51950 -0.50703 -0.50155 -0.49732 -0.48630 -0.48410 -0.48247 -0.46749 -0.46476 -0.46266 -0.45942 -0.44728 -0.44590 -0.44529 -0.43437 -0.43401 -0.42467 -0.42395 -0.42090 -0.41029 -0.40123 -0.38757 -0.38383 -0.37106 -0.36077 -0.35851 -0.35484 -0.34974 -0.33192 -0.31330 -0.31189 -0.28670 -0.28140 -0.27704 -0.27580 -0.27051 -0.26797 -0.04881 -0.04524 -0.03650 -0.02772 0.00283 0.01369 0.01717 0.02123 0.02597 0.03083 0.03361 0.03555 0.04275 0.04421 0.04645 0.05195 0.05635 0.05752 0.05898 0.06424 0.07130 0.07332 0.07530 0.08083 0.08325 0.08872 0.09282 0.09679 0.09722 0.10099 0.10700 0.11005 0.11156 0.11387 0.11730 0.12044 0.12500 0.12697 0.12930 0.13220 0.13400 0.14209 0.14840 0.15310 0.15434 0.15677 0.15787 0.16103 0.16218 0.16534 0.16695 0.17242 0.17388 0.17748 0.17931 0.18408 0.19252 0.19297 0.19588 0.19724 0.20153 0.20185 0.20280 0.20349 0.20852 0.21016 0.21294 0.21577 0.21824 0.21944 0.22464 0.22628 0.23006 0.23136 0.23376 0.23450 0.23836 0.24014 0.24413 0.24605 0.25034 0.25395 0.25531 0.25615 0.25801 0.25996 0.26492 0.26765 0.26930 0.27395 0.27531 0.27671 0.27853 0.28223 0.28408 0.29194 0.29457 0.29695 0.29885 0.30336 0.30510 0.31362 0.31635 0.32036 0.32683 0.33024 0.33382 0.33410 0.34129 0.34407 0.34620 0.34834 0.34895 0.35584 0.35765 0.36776 0.36837 0.37333 0.37963 0.38351 0.38781 0.39782 0.40078 0.40536 0.41104 0.41507 0.41713 0.41963 0.42580 0.43703 0.44116 0.44446 0.45622 0.46564 0.46817 0.47359 0.48307 0.48416 0.50413 0.50734 0.51661 0.51817 0.52032 0.52968 0.54330 0.54967 0.55413 0.55738 0.56008 0.56839 0.57540 0.58382 0.58685 0.59515 0.60370 0.60755 0.61186 0.61779 0.62025 0.62887 0.63534 0.63749 0.64410 0.64697 0.65226 0.65768 0.66337 0.67411 0.68601 0.69103 0.69483 0.69737 0.70083 0.70519 0.70982 0.71390 0.71561 0.71746 0.72168 0.72498 0.73238 0.73712 0.74501 0.74993 0.75615 0.75829 0.76472 0.77035 0.77408 0.77652 0.78156 0.78893 0.79265 0.80646 0.82997 0.84109 0.86036 0.86582 0.87013 0.87854 0.88712 0.89150 0.89865 0.90372 0.90929 0.91887 0.92236 0.94565 0.94946 0.95631 0.96406 0.96855 0.98281 0.98857 0.99906 1.01403 1.01920 1.02361 1.03277 1.03470 1.04563 1.06037 1.06632 1.07147 1.07517 1.08648 1.09846 1.10963 1.11524 1.12591 1.13159 1.13537 1.14494 1.15240 1.16576 1.17051 1.18673 1.20610 1.22911 1.25347 1.26119 1.26974 1.27441 1.29631 1.30956 1.32007 1.32982 1.34062 1.36159 1.37208 1.37957 1.38656 1.39707 1.40129 1.40878 1.41786 1.42368 1.43391 1.44295 1.45022 1.46059 1.46905 1.47911 1.48025 1.49912 1.50266 1.50617 1.51113 1.51715 1.52128 1.52338 1.53652 1.54457 1.55380 1.56019 1.56425 1.57264 1.57491 1.58369 1.58436 1.59430 1.60851 1.61113 1.62231 1.63224 1.64362 1.64582 1.65408 1.65503 1.65885 1.67979 1.68434 1.69130 1.69497 1.70340 1.71443 1.71995 1.72508 1.73140 1.73937 1.74507 1.75646 1.76748 1.77191 1.78137 1.79369 1.79881 1.80448 1.80782 1.82695 1.82867 1.83426 1.86576 1.88185 1.88707 1.88993 1.89952 1.90659 1.92212 1.92368 1.92589 1.93574 1.93834 1.95342 1.95886 1.97581 1.98587 1.99288 2.00291 2.01970 2.01987 2.03633 2.05942 2.07455 2.07934 2.08884 2.11162 2.13516 2.13655 2.14161 2.15872 2.16820 2.17863 2.19191 2.19897 2.21217 2.24110 2.25437 2.26399 2.27732 2.28269 2.29094 2.30157 2.32176 2.33107 2.35984 2.36359 2.37603 2.39025 2.40055 2.40816 2.42027 2.43721 2.45321 2.47411 2.49041 2.52798 2.53069 2.55309 2.58616 2.59384 2.61596 2.62784 2.63467 2.64485 2.65585 2.67452 2.67926 2.68193 2.68871 2.71681 2.72736 2.73147 2.74291 2.74756 2.75918 2.76607 2.77618 2.78705 2.79461 2.80026 2.81094 2.82416 2.82762 2.83172 2.83730 2.84961 2.85465 2.86106 2.86732 2.87114 2.87616 2.87838 2.90200 2.92032 2.92629 2.93699 2.93921 2.94512 2.95348 2.97955 2.98430 2.99817 3.00713 3.02495 3.03393 3.05991 3.07648 3.09561 3.10289 3.11513 3.13782 3.17747 3.18456 3.21836 3.22362 3.23799 3.25605 3.28804 3.30798 3.33725 3.35324 3.38098 3.40809 3.41665 3.44475 3.45662 3.48769 3.50712 3.60483 3.60869 3.64590 3.67039 3.70118 3.71062 3.74292 3.74967 3.75406 3.76034 3.77055 3.77485 3.78171 3.78922 3.80885 3.81763 3.88016 3.90853 3.91233 3.91739 3.92957 3.95077 3.96884 3.99030 3.99529 4.01687 4.06294 4.10118 4.11727 4.13592 4.14267 4.15864 4.17748 4.18361 4.18550 4.24834 4.31118 4.32436 4.39235 4.42385 4.53074 4.69683 4.83870 4.89830 4.92028 4.93975 5.04013 5.10483 5.14403 5.26968 5.37444 5.43576 5.44249 5.58807 5.74888 5.84168 6.31705 6.32867 6.36184 6.37844 6.38398 6.40501 6.46232 6.71496 6.72988 23.48898 23.64030 23.70684 23.78383 23.87195 23.88064 23.89389 23.92520 23.94043 23.94404 23.95582 23.96583 24.05807 24.09281 24.09567 24.17670 35.62909 35.66913 49.95024 49.95525 49.97563 66.74920 66.76189 66.81146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N C 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 -0.135362 -0.127554 -0.096591 -0.136986 -0.179714 0.012709 -0.218087 -0.206770 -0.939063 -0.247826 -0.127421 -0.215989 0.694129 0.178076 -0.248822 -0.427792 0.046399 0.005104 -0.012708 -0.591054 -0.365097 -0.226302 0.010844 0.896105 0.184123 0.176260 0.176261 0.166553 0.179383 0.182111 0.168177 0.204766 0.203735 0.176253 0.161148 0.159538 0.172832 0.174397 0.174236 -0.00000 -1.1851 1.8297 -1.1012 2.4423 -184.9280 -123.0949 -131.3691 18.8969 -3.0750 -0.5881 -38.4640 23.3691 15.0949 18.8969 -3.0750 -0.5881 -65.2441 81.5947 -1.2778 18.7776 48.4330 -2.4781 -45.0710 5.1842 -1.2320 -6.8246 -11996.0467 -2802.8508 -584.1323 402.1590 -17.0285 98.9342 -11.5069 4.6831 5.6261 -2213.7076 -1803.6856 -590.7318 -13.1979 -9.1742 6.4646 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Benzpyrimoxan CONF45 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8440948 RMSD=7.703e-10 PG=C01 [X(C16H15F3N2O3)] 0 -5.4637696706 1.6767372571 0.8549860159 0 -5.3926149398 1.8159743803 -1.3147323504 0 -4.090938504 3.0619950126 -0.1020495888 0 2.5944615409 0.6625169542 1.4104204468 0 4.3278284936 0.9192580993 -0.1383971059 0 0.8455997545 -1.3253967042 -0.1753407753 0 2.0779970725 -3.2833576235 -0.1945865431 0 4.4508255118 -3.195311038 0.0125562432 0 3.0677785841 0.3336696664 0.1124353234 0 3.7038232329 2.8179731752 1.2543152711 0 2.3977274995 2.0868579792 1.5437514881 0 4.2501763599 2.3605587172 -0.093912117 0 3.1769816434 -1.1626904618 0.0215161006 0 2.0222792865 -1.9586985118 -0.1176753384 0 4.3725068697 -1.8506246903 0.0827250016 0 -0.3709085016 -2.1153700013 -0.3208654765 0 -1.5086064592 -1.1349274189 -0.2957988916 0 -2.1207958407 -0.7983959996 0.9140382057 0 -1.9370012741 -0.5197092511 -1.4757796832 0 -3.5616255968 0.7493257928 -0.2341656081 0 -3.1454875986 0.1422279629 0.9507909799 0 -2.9594589992 0.4226643315 -1.4505761415 0 3.2956970444 -3.8351827044 -0.1225164439 0 -4.6230514023 1.8090529385 -0.1983775073 0 2.3448504723 0.7091213217 -0.6285028024 0 3.53682123 3.8993533612 1.2424415728 0 4.4308183329 2.5905697863 2.0396230894 0 1.6064981226 2.4035523382 0.8503175591 0 2.0519150097 2.2487349719 2.5649613323 0 5.2640469588 2.7202637853 -0.270651168 0 3.6066993317 2.7058366695 -0.9147809662 0 -0.432172135 -2.8266583013 0.5037187737 0 -0.3260736721 -2.6630839217 -1.263798685 0 5.3060790742 -1.3104538974 0.1863603526 0 -1.7937526798 -1.2730507966 1.8325723221 0 -1.4681830659 -0.7793735564 -2.4186379584 0 -3.6171115985 0.3975024952 1.8915174315 0 -3.2885689722 0.8949858003 -2.3681240496 0 3.3339893711 -4.918149109 -0.1827872379 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4638,1.6767,.855;-5.3926,1.816,-1.3147;-4.0909,3.062,-.1021;2.5945,.6625,1.4104;4.3278,.9193,-.1384;.8456,-1.3254,-.1753;2.078,-3.2834,-.1946;4.4508,-3.1953,.0126;3.0678,.3337,.1124;3.7038,2.818,1.2543;2.3977,2.0869,1.5438;4.2502,2.3606,-.0939;3.177,-1.1627,.0215;2.0223,-1.9587,-.1177;4.3725,-1.8506,.0827;-.3709,-2.1154,-.3209;-1.5086,-1.1349,-.2958;-2.1208,-.7984,.914;-1.937,-.5197,-1.4758;-3.5616,.7493,-.2342;-3.1455,.1422,.9508;-2.9595,.4227,-1.4506;3.2957,-3.8352,-.1225;-4.6231,1.8091,-.1984;2.3449,.7091,-.6285;3.5368,3.8994,1.2424;4.4308,2.5906,2.0396;1.6065,2.4036,.8503;2.0519,2.2487,2.565;5.264,2.7203,-.2707;3.6067,2.7058,-.9148;-.4322,-2.8267,.5037;-.3261,-2.6631,-1.2638;5.3061,-1.3105,.1864;-1.7938,-1.2731,1.8326;-1.4682,-.7794,-2.4186;-3.6171,.3975,1.8915;-3.2886,.895,-2.3681;3.334,-4.9181,-.1828; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Benzpyrimoxan CONF45 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 19 19 16 16 16 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 2 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1215 A 1071 A 1071 1557 1215 88 88 2040.5826046987 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0369137798 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.175345 0.000000 2.172446 2.171987 0.000000 8.140776 8.517647 7.262206 0.000000 9.870966 9.832339 8.687248 2.338656 0.000000 7.062756 7.076846 6.604846 3.086253 4.143158 0.000000 9.087485 9.114162 8.850301 4.291003 4.767272 2.313609 0.000000 11.079068 11.125107 10.589086 4.503659 4.119174 4.065653 2.383480 0.000000 8.668479 8.707026 7.664006 1.420188 1.411934 2.788081 3.762554 3.791635 0.000000 9.246980 9.505219 7.915654 2.429206 2.436011 5.232673 6.478338 6.185432 2.807171 0.000000 7.902261 8.302635 6.764787 1.444032 2.813930 4.124059 5.653606 5.870356 2.360361 1.524529 0.000000 9.784108 9.735009 8.370560 2.808515 1.444076 5.018370 6.048330 5.560511 2.355615 1.524942 2.487654 0.000000 9.133433 9.170387 8.407491 2.366383 2.384225 2.345329 2.398270 2.398813 1.503092 4.200362 3.672057 3.684882 0.000000 8.378746 8.406055 7.910691 3.087594 3.687631 1.337524 1.328059 2.728371 2.530014 5.246574 4.389513 4.860049 1.409376 0.000000 10.478120 10.523994 9.787639 3.352626 2.779054 3.575127 2.719265 1.348792 2.544473 4.859585 4.640918 4.216661 1.380681 2.361231 0.000000 6.457549 6.454516 6.378998 4.416721 5.596462 1.457782 2.716115 4.952430 4.243832 6.589576 5.366643 6.437381 3.689492 2.406903 4.767910 0.000000 4.987292 4.983128 4.931545 4.793449 6.189380 2.364968 4.182071 6.313089 4.823560 6.722923 5.387327 6.739641 4.696402 3.630080 5.936581 1.502083 0.000000 4.159957 4.744170 4.451574 4.961282 6.755939 3.203745 5.003393 7.052948 5.370796 6.864408 5.397989 7.182217 5.384770 4.424455 6.630328 2.514262 1.397045 0.000000 4.763921 4.174041 4.399453 5.501088 6.565616 3.175396 5.039784 7.083666 5.319634 7.100172 5.890809 6.963237 5.367322 4.426177 6.634016 2.516467 1.397988 2.413022 0.000000 2.380020 2.378631 2.376145 6.372567 7.891865 4.871506 6.933213 8.934227 6.651459 7.699456 6.361122 7.977468 7.009280 6.207009 8.355275 4.288901 2.787310 2.406201 2.406545 0.000000 2.781785 3.603277 3.244594 5.781780 7.592138 4.398963 6.350694 8.350055 6.272493 7.359674 5.904271 7.791549 6.522268 5.679906 7.825934 3.796333 2.421671 1.391444 2.790492 1.394941 0.000000 3.627656 2.807136 3.172513 6.252109 7.421117 4.377261 6.378720 8.375131 6.227240 7.579794 6.358851 7.587807 6.506636 5.680249 7.827936 3.797164 2.421689 2.790295 1.390728 1.396054 2.424833 0.000000 10.395433 10.432819 10.106130 4.803221 4.865209 3.507819 1.338842 1.327404 4.181684 6.806373 6.217183 6.268896 2.679002 2.267776 2.267182 4.054762 5.513868 6.295627 6.340727 8.249428 7.645956 7.682446 0.000000 1.354212 1.355922 1.364656 7.482999 8.995198 6.303289 8.416455 10.364526 7.837233 8.512642 7.239028 8.890964 8.349858 7.639560 9.715571 5.787644 4.286756 3.781209 3.777533 1.500309 2.506409 2.501522 9.724697 0.000000 8.006970 7.846299 6.872594 2.054674 2.053427 2.567562 4.024846 4.482263 1.101171 3.136729 2.572867 2.577460 2.149104 2.735372 3.342085 3.930361 4.284896 4.959238 4.534551 5.919762 5.741023 5.375273 4.670207 7.067285 0.000000 9.279051 9.519162 7.790478 3.375406 3.378369 6.045725 7.468906 7.258256 3.769750 1.094264 2.161819 2.159307 5.219620 6.201655 5.924995 7.341061 7.291537 7.361068 7.541855 7.905124 7.671656 7.844831 7.857754 8.545691 3.885718 0.000000 10.007064 10.409205 8.799394 2.735962 2.747301 5.752795 6.710476 6.130727 3.265812 1.094049 2.152457 2.153488 4.442052 5.581294 4.853561 7.125613 7.389878 7.461614 7.910817 8.511137 8.036190 8.455620 6.874129 9.359058 3.874275 1.774160 0.000000 7.107529 7.349848 5.813891 2.078699 3.253663 3.941574 5.801300 6.335559 2.638982 2.175714 1.098722 2.807571 3.983895 4.487663 5.132059 5.069760 4.851628 4.914189 5.149036 5.533721 5.263559 5.483247 6.536177 6.345115 2.367102 2.473324 3.070213 0.000000 7.728953 8.405970 6.746035 2.035537 3.775637 4.662496 6.182219 6.473576 3.273276 2.184176 1.090257 3.451734 4.401444 4.989981 5.324603 5.765716 5.684227 5.424211 6.316908 6.449432 5.835744 6.676297 6.766357 7.237716 3.557307 2.584288 2.460084 1.778305 0.000000 10.837069 10.745803 9.362743 3.766565 2.034113 5.991588 6.797071 5.977923 3.265912 2.183888 3.450949 1.090210 4.417979 5.694308 4.670411 7.425537 7.793072 8.265613 7.987794 9.043142 8.880229 8.619584 6.846183 9.929262 3.562929 2.581281 2.459361 3.838560 4.310549 0.000000 9.298630 9.052042 7.748613 3.256738 2.077176 4.941790 6.223027 6.032914 2.640603 2.174163 2.808759 1.098683 4.003350 4.990356 4.726819 6.278386 6.426582 6.959054 6.438283 7.461639 7.459523 6.972402 6.596161 8.309407 2.379305 2.466369 3.069359 2.684726 3.838607 1.778177 0.000000 6.761726 7.033264 6.959150 4.707118 6.091125 2.085092 2.645213 4.921464 4.731853 7.037877 5.764776 7.013471 4.003411 2.676531 4.920855 1.090699 2.158678 2.670891 3.391893 4.808910 4.046757 4.556813 3.912327 6.288579 4.636326 7.844607 7.440029 5.624181 6.014900 7.988423 6.995222 0.000000 7.051185 6.762721 6.949849 5.171131 5.979842 2.084938 2.703241 4.973039 4.732102 7.254168 6.153323 6.895483 4.021767 2.706385 4.954783 1.091386 2.161173 3.382464 2.689624 4.813884 4.552283 4.060966 3.974112 6.292785 4.348472 8.016781 7.819303 5.820234 6.666348 7.824080 6.664370 1.778238 0.000000 11.196429 11.246772 10.368482 3.569847 2.456432 4.475145 3.802365 2.077102 2.778236 4.555399 4.673623 3.830120 2.140576 3.360952 1.083551 5.756158 6.833976 7.479986 7.473299 9.113491 8.609507 8.602464 3.242113 10.414748 3.675808 5.602470 4.406660 5.284087 5.377281 4.056761 4.497888 5.943662 5.971073 0.000000 4.808945 5.692048 5.273751 4.814671 6.794461 3.316721 4.810525 6.782500 5.401380 6.877078 5.379676 7.310509 5.291531 4.340009 6.435706 2.715010 2.151825 1.084417 3.396062 3.389216 2.146565 3.874711 6.024068 4.650704 5.207104 7.450976 7.329101 5.103326 5.265789 8.377508 7.248750 2.456308 3.697808 7.288280 0.000000 5.719598 4.832764 5.196301 5.765919 6.455896 3.268656 4.877677 6.839746 5.312264 7.292540 6.233865 6.925544 5.261068 4.343796 6.443451 2.718372 2.152788 3.396026 1.084527 3.389888 3.875016 2.146146 6.107757 4.645719 4.467597 7.768144 8.125935 5.501886 6.811519 7.885698 6.337405 3.715490 2.487254 7.277272 4.292144 0.000000 2.474062 3.929951 3.361301 6.235810 8.216742 5.211149 7.094704 9.029419 6.917873 7.736976 6.257248 8.348038 7.217396 6.433605 8.494693 4.663368 3.402718 2.150488 3.873337 2.155316 1.082848 3.406278 8.352178 2.715152 6.480170 7.991434 8.342701 5.691611 6.001537 9.431075 8.086233 4.739730 5.491279 9.243809 2.473633 4.957859 0.000000 3.966242 2.526829 3.236483 6.995819 7.936106 5.179744 7.140228 9.071736 6.846269 8.106386 7.004091 8.009533 7.193591 6.435304 8.499242 4.665432 3.403431 3.873477 2.150436 2.156283 3.406217 1.083187 8.412479 2.706319 5.898834 8.285431 9.049430 6.049448 7.395183 8.993235 7.275721 5.500647 4.759808 9.233490 4.957894 2.473830 4.301160 0.000000 11.044006 11.080764 10.900402 5.850559 5.921572 4.370356 2.061601 2.062439 5.266842 7.877159 7.275139 7.336681 3.764288 3.237772 3.249419 4.647677 6.146241 6.923155 6.985803 8.925941 8.299159 8.350992 1.085318 10.419692 5.730901 8.934247 7.907149 7.593342 7.781906 7.878972 7.663899 4.362293 4.432828 4.128059 6.606221 6.722303 8.993147 9.078905 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8177,.3461,1.0801;-5.904,.0973,-1.0793;-4.9025,1.824,-.223;2.2479,1.4465,.9889;3.7689,1.8289,-.7459;.9856,-1.1642,-.0675;2.6777,-2.7318,.1118;4.9555,-2.0315,.0643;2.7179,1.0103,-.2783;2.7544,3.7408,.3719;1.6986,2.7794,.9059;3.3253,3.1907,-.9307;3.2037,-.4048,-.1331;2.2871,-1.4698,-.0243;4.5375,-.7572,-.0794;.0075,-2.2397,.0403;-1.3411,-1.5788,.0175;-1.952,-1.1852,1.2107;-1.9776,-1.3142,-1.1987;-3.8036,-.2736,-.0263;-3.1807,-.5325,1.1947;-3.2053,-.6614,-1.2266;3.9985,-2.9472,.1517;-5.0985,.4834,-.0592;1.8832,1.0554,-.995;2.3142,4.7277,.1997;3.5574,3.8458,1.1075;.8157,2.7607,.2522;1.3794,3.037,1.916;4.201,3.7479,-1.2641;2.5705,3.2118,-1.7289;.1769,-2.7805,.9723;.1401,-2.9236,-.7998;5.3047,.0038,-.1592;-1.4638,-1.3887,2.1574;-1.5102,-1.6204,-2.1282;-3.6498,-.2315,2.1231;-3.6948,-.4604,-2.1717;4.3111,-3.9803,.2662; 0.3824711 0.1083133 0.0902737 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= 1071 RedAO= T EigKep= 1.14D-06 NBF= 1071 NBsUse= 1068 1.00D-06 EigRej= 8.17D-07 NBFU= 1068 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= 1162 1162 1162 1162 1162 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84809305343 -1253.88785533582 -0.039762282389 -1253.92787236826 -0.040017032445 -1253.92841634493 -0.000543976662 -1253.92845164720 -0.000035302269 -1253.92845491987 -0.000003272676 -1253.92845529367 -0.000000373798 -1253.92845534350 -0.000000049836 -1253.92845534572 -0.000000002219 -1253.92845534596 -0.000000000239 -1253.92845534598 -0.000000000020 -1253.92845534604 -0.000000000054 -1253.92845535 12 1.248731578793e+03 -7.020913881540e+03 2.477707798868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321647706 LenY= 11320170266 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. PT14700.800S 2024-08-22T10:30:53.000 -24.72014 -24.71938 -24.71559 -19.17694 -19.13970 -19.13782 -14.32441 -14.31957 -10.43279 -10.28856 -10.28102 -10.24589 -10.23442 -10.22383 -10.21727 -10.21552 -10.20861 -10.19824 -10.19747 -10.19394 -10.19371 -10.18834 -10.18796 -10.16640 -1.31904 -1.23483 -1.22972 -1.09866 -1.08066 -1.01134 -0.98963 -0.89444 -0.88395 -0.83006 -0.80860 -0.77989 -0.76625 -0.74282 -0.70028 -0.69574 -0.68013 -0.64709 -0.64114 -0.63491 -0.61626 -0.60056 -0.59565 -0.58498 -0.57286 -0.55842 -0.54768 -0.51741 -0.50527 -0.49946 -0.49528 -0.48432 -0.48198 -0.48047 -0.46551 -0.46307 -0.46073 -0.45806 -0.44562 -0.44447 -0.44388 -0.43268 -0.43210 -0.42304 -0.42241 -0.41938 -0.40803 -0.40006 -0.38689 -0.38229 -0.36970 -0.35903 -0.35749 -0.35348 -0.34859 -0.33113 -0.31192 -0.31050 -0.28590 -0.28044 -0.27642 -0.27512 -0.26935 -0.26682 -0.04787 -0.04420 -0.03567 -0.02718 0.00174 0.01242 0.01609 0.01974 0.02494 0.02971 0.03229 0.03419 0.04187 0.04302 0.04535 0.05072 0.05525 0.05640 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1.04435 1.05190 1.05602 1.06011 1.06358 1.07532 1.08000 1.08632 1.09567 1.09941 1.10681 1.10960 1.11278 1.11702 1.12334 1.13334 1.13689 1.14438 1.15059 1.15433 1.15717 1.16348 1.16872 1.17242 1.17424 1.17797 1.18471 1.18597 1.18988 1.19231 1.19783 1.20055 1.20403 1.20662 1.21315 1.21715 1.22128 1.22495 1.23186 1.23729 1.24549 1.25477 1.25850 1.26050 1.26453 1.26843 1.27490 1.27831 1.28372 1.28609 1.28986 1.29167 1.29932 1.30711 1.31043 1.31347 1.31746 1.32018 1.32757 1.33138 1.33749 1.33844 1.34144 1.35027 1.35479 1.36001 1.36167 1.36801 1.36954 1.37501 1.38460 1.38636 1.38749 1.39401 1.39475 1.40173 1.41130 1.41581 1.41663 1.41824 1.42352 1.43015 1.43261 1.43928 1.43959 1.44970 1.45182 1.45763 1.46004 1.46455 1.46834 1.47391 1.47554 1.48088 1.48637 1.48800 1.49496 1.50310 1.50405 1.50717 1.51571 1.51906 1.53415 1.53831 1.54239 1.55181 1.55419 1.56559 1.56932 1.57109 1.58215 1.58482 1.59341 1.60230 1.60767 1.61746 1.62429 1.63673 1.63942 1.64043 1.64487 1.65552 1.66353 1.66802 1.68072 1.68777 1.69180 1.69280 1.69628 1.70457 1.70800 1.71422 1.72097 1.72476 1.72821 1.73317 1.74753 1.75748 1.77164 1.77858 1.78103 1.79382 1.79778 1.79960 1.80891 1.81903 1.82600 1.82844 1.84031 1.85266 1.86051 1.86529 1.87753 1.89691 1.90035 1.90699 1.91763 1.92649 1.92800 1.94450 1.94988 1.96405 1.97098 1.97360 1.99025 1.99761 2.01086 2.01742 2.02473 2.03491 2.04495 2.05018 2.06322 2.06368 2.06903 2.07681 2.08071 2.10058 2.10497 2.11237 2.12040 2.13383 2.14620 2.15731 2.16574 2.17934 2.18502 2.19173 2.19730 2.19971 2.20686 2.22726 2.24116 2.25067 2.25816 2.26979 2.28285 2.28517 2.28892 2.29772 2.31117 2.31741 2.33579 2.34788 2.35742 2.36458 2.38131 2.39829 2.40087 2.41561 2.42349 2.43066 2.43323 2.44506 2.46006 2.47803 2.49767 2.51233 2.51456 2.53224 2.53822 2.54369 2.56439 2.59217 2.59382 2.61463 2.62793 2.63936 2.67439 2.68489 2.69012 2.69190 2.71658 2.72242 2.72966 2.74891 2.76053 2.77429 2.77749 2.78430 2.79286 2.82052 2.82952 2.83452 2.84425 2.84899 2.85594 2.86185 2.86661 2.87077 2.87893 2.88486 2.88818 2.90029 2.90792 2.91276 2.91833 2.92254 2.92625 2.93265 2.93996 2.95061 2.96485 2.97435 2.97686 2.98027 2.98808 2.99688 3.00787 3.01300 3.01493 3.03168 3.03815 3.04370 3.04820 3.06147 3.06905 3.07351 3.08174 3.08879 3.09640 3.10515 3.12404 3.13029 3.13713 3.14149 3.14924 3.16014 3.16089 3.16439 3.17609 3.17758 3.19315 3.19932 3.20585 3.21080 3.22234 3.23113 3.25031 3.25740 3.26789 3.27143 3.27930 3.28972 3.29044 3.29424 3.30752 3.31649 3.32286 3.33122 3.33623 3.35106 3.35265 3.35633 3.36457 3.36776 3.37524 3.38720 3.39583 3.39986 3.41371 3.43015 3.43507 3.44579 3.45629 3.46177 3.46633 3.46812 3.48163 3.49440 3.49697 3.50271 3.51332 3.52966 3.53676 3.54296 3.54652 3.55338 3.56716 3.57944 3.58177 3.59746 3.60590 3.62703 3.63493 3.64354 3.65900 3.66140 3.67338 3.67865 3.68115 3.68765 3.70564 3.70916 3.72219 3.72888 3.74035 3.75180 3.75830 3.77335 3.79759 3.80876 3.81822 3.83604 3.84080 3.85667 3.86432 3.87383 3.88784 3.89302 3.90502 3.91129 3.93641 3.94455 3.95822 3.97014 3.97781 3.98116 3.99421 4.00504 4.02275 4.04099 4.05140 4.06342 4.08943 4.10479 4.11406 4.12703 4.13774 4.14588 4.15005 4.15933 4.16400 4.19124 4.20261 4.20517 4.22318 4.23662 4.24488 4.25106 4.25542 4.26631 4.27193 4.28537 4.31693 4.32025 4.33193 4.34920 4.35972 4.36912 4.37064 4.38895 4.39766 4.40091 4.40767 4.41170 4.42020 4.42926 4.43258 4.43414 4.44864 4.45719 4.46065 4.47397 4.48762 4.50525 4.51240 4.53524 4.53621 4.54779 4.55661 4.56837 4.58568 4.59548 4.59977 4.61161 4.61814 4.62496 4.63842 4.64128 4.64562 4.65305 4.66134 4.66607 4.67962 4.69017 4.69190 4.70121 4.70855 4.72349 4.73194 4.73414 4.74367 4.75114 4.75741 4.76747 4.78339 4.79495 4.80203 4.80443 4.80916 4.82791 4.83437 4.83867 4.85564 4.86952 4.87586 4.90838 4.91561 4.92423 4.95750 4.96334 4.97986 5.03296 5.04791 5.06128 5.10183 5.14386 5.17106 5.18016 5.20381 5.21716 5.27936 5.28928 5.31091 5.31867 5.34736 5.36809 5.39787 5.41558 5.42350 5.43635 5.45305 5.46077 5.48688 5.50170 5.52765 5.55037 5.57710 5.60035 5.61556 5.64416 5.65057 5.65619 5.67042 5.68064 5.70749 5.72726 5.77623 5.81977 5.82551 5.83242 5.84010 5.87732 5.89799 5.91391 5.92739 5.94796 5.95427 5.96957 5.98347 5.98694 6.02870 6.04458 6.07546 6.16695 6.16952 6.19535 6.24681 6.39463 6.40501 6.42695 6.43831 6.47390 6.47743 6.51661 6.52653 6.53004 6.55026 6.58028 6.58916 6.59083 6.59968 6.60745 6.61711 6.61868 6.63034 6.66274 6.67143 6.71915 6.72061 6.73034 6.73532 6.77676 6.82020 6.83388 6.84444 6.89317 6.91408 6.91798 7.03888 7.08462 7.09673 7.11575 7.13642 7.15737 7.16780 7.20003 7.22020 7.22390 7.23338 7.24013 7.24613 7.26807 7.29456 7.31331 7.32121 7.33657 7.33897 7.36913 7.37418 7.37741 7.38384 7.39316 7.41229 7.42256 7.43552 7.45299 7.46009 7.46648 7.48320 7.49088 7.52183 7.53153 7.53313 7.55113 7.56036 7.57953 7.59784 7.61984 7.62545 7.64506 7.66357 7.67817 7.70033 7.71913 7.75598 7.78478 7.79651 7.85798 7.86086 7.88805 7.90032 7.91105 7.93583 7.94813 7.95477 7.97108 7.97425 8.04077 8.06360 8.09122 8.09434 8.09903 8.11779 8.15706 8.19749 8.22630 8.24308 8.26803 8.29905 8.32899 8.37107 8.38072 8.41113 8.44282 8.45661 8.46875 8.47629 8.53441 8.60956 8.67437 8.70492 8.85107 8.98884 9.09103 9.12170 9.39442 10.38079 10.41071 10.51325 10.56975 10.67294 10.70817 11.02673 11.13384 11.28288 11.67927 14.45074 14.45838 14.49770 14.50974 14.53596 14.55800 14.57596 14.58046 14.59841 14.95508 14.95824 15.04767 15.06428 15.16162 15.20506 19.28490 19.29341 19.30793 19.34381 19.34837 19.35266 19.36515 19.36927 19.39484 19.44874 19.45440 19.45648 19.61530 19.84067 19.85398 24.01463 24.27076 24.40837 24.42189 24.43093 24.45005 24.53585 24.61559 24.94171 25.02288 25.08530 25.22103 25.36701 25.41777 25.57183 25.78881 36.28592 36.37429 50.26808 50.28131 50.30717 66.95787 67.03019 67.04598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N C 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 -0.526632 -0.511352 -0.469786 -0.691079 -0.755890 -0.590982 -1.027692 -1.034409 0.425668 0.009357 -0.132417 -0.121116 0.715493 0.771489 -0.071658 -0.292174 0.622067 -0.169899 -0.225714 0.262731 -0.482983 -0.429928 0.683090 1.576447 0.180700 0.153615 0.167117 0.179573 0.150324 0.150833 0.174822 0.171146 0.169651 0.183594 0.150599 0.148068 0.158670 0.157913 0.170746 -0.00000 -1.2242 1.8157 -1.0563 2.4313 -182.9368 -123.2377 -131.0422 18.6431 -2.9819 -0.5446 -37.1979 22.5012 14.6967 18.6431 -2.9819 -0.5446 -68.4048 79.4631 -1.1897 16.4199 48.3490 -2.7312 -45.2258 5.3966 -1.1172 -6.6574 -11886.8492 -2807.2302 -584.6446 398.1401 -17.7235 90.1302 -11.1465 4.7868 5.7128 -2205.7353 -1793.0946 -591.2830 -12.9120 -8.0981 6.0465 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Single Point BenzpyrimoxanCONF45 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.9284553 RMSD=1.669e-09 Dipole=-0.2491263,0.872385,-0.303046 Quadrupole=-17.6714504,6.7704139,10.9010365,23.1438011,-1.3170076,1.8433933 PG=C01 [X(C16H15F3N2O3)] 0 -5.4637696706 1.6767372571 0.8549860159 0 -5.3926149398 1.8159743803 -1.3147323504 0 -4.090938504 3.0619950126 -0.1020495888 0 2.5944615409 0.6625169542 1.4104204468 0 4.3278284936 0.9192580993 -0.1383971059 0 0.8455997545 -1.3253967042 -0.1753407753 0 2.0779970725 -3.2833576235 -0.1945865431 0 4.4508255118 -3.195311038 0.0125562432 0 3.0677785841 0.3336696664 0.1124353234 0 3.7038232329 2.8179731752 1.2543152711 0 2.3977274995 2.0868579792 1.5437514881 0 4.2501763599 2.3605587172 -0.093912117 0 3.1769816434 -1.1626904618 0.0215161006 0 2.0222792865 -1.9586985118 -0.1176753384 0 4.3725068697 -1.8506246903 0.0827250016 0 -0.3709085016 -2.1153700013 -0.3208654765 0 -1.5086064592 -1.1349274189 -0.2957988916 0 -2.1207958407 -0.7983959996 0.9140382057 0 -1.9370012741 -0.5197092511 -1.4757796832 0 -3.5616255968 0.7493257928 -0.2341656081 0 -3.1454875986 0.1422279629 0.9507909799 0 -2.9594589992 0.4226643315 -1.4505761415 0 3.2956970444 -3.8351827044 -0.1225164439 0 -4.6230514023 1.8090529385 -0.1983775073 0 2.3448504723 0.7091213217 -0.6285028024 0 3.53682123 3.8993533612 1.2424415728 0 4.4308183329 2.5905697863 2.0396230894 0 1.6064981226 2.4035523382 0.8503175591 0 2.0519150097 2.2487349719 2.5649613323 0 5.2640469588 2.7202637853 -0.270651168 0 3.6066993317 2.7058366695 -0.9147809662 0 -0.432172135 -2.8266583013 0.5037187737 0 -0.3260736721 -2.6630839217 -1.263798685 0 5.3060790742 -1.3104538974 0.1863603526 0 -1.7937526798 -1.2730507966 1.8325723221 0 -1.4681830659 -0.7793735564 -2.4186379584 0 -3.6171115985 0.3975024952 1.8915174315 0 -3.2885689722 0.8949858003 -2.3681240496 0 3.3339893711 -4.918149109 -0.1827872379