Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization clomeprop CONF5 octanol EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 84 84 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C16H15Cl2NO2)] C1[X(C16H15Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.08269999999976 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0659,.6714,1.8103;-5.7929,.0095,-.7703;.0012,-.6074,-.427;3.0792,-.9421,-2.0687;2.4776,-.0823,-.0423;.8187,-1.2115,-1.4141;-1.3273,-.5026,-.5777;2.2473,-.7145,-1.2094;.7876,-2.7279,-1.3123;-3.3955,.3032,.4551;-2.0158,.1201,.4703;-2.0404,-.9523,-1.6779;3.6693,.4512,.4614;-4.0712,-.1717,-.6732;-3.4148,-.7843,-1.721;-4.1479,.9673,1.5642;3.5869,1.0924,1.6993;4.9032,.374,-.1846;4.7123,1.6469,2.2826;6.0231,.9365,.4135;5.9419,1.5741,1.6419;.521,-.8837,-2.4155;1.1056,-3.0573,-.3223;1.4545,-3.1676,-2.0524;-.2112,-3.1219,-1.4982;1.6698,.0391,.5514;-1.552,-1.4363,-2.5119;-3.9656,-1.14,-2.5807;-4.8937,.292,1.9854;-4.6795,1.8468,1.1989;-3.5006,1.2882,2.3744;2.634,1.1581,2.2127;5.0041,-.116,-1.139;4.6239,2.1384,3.2428;6.9747,.8694,-.0982;6.8234,2.0075,2.0951; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484868/Gau-1339805.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484868/" 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 clomeprop CONF5 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 11 14 6 7 8 8 13 26 8 9 22 11 12 23 24 25 11 14 16 15 27 17 18 15 28 29 30 31 19 32 20 33 21 34 21 35 36 1.7325 1.7339 1.4169 1.3411 1.2175 1.3472 1.3994 1.0098 1.5263 1.5201 1.095 1.4001 1.386 1.0907 1.089 1.0897 1.3918 1.3983 1.4957 1.3853 1.0809 1.3966 1.3949 1.3799 1.0812 1.0907 1.0907 1.0856 1.3836 1.0844 1.3886 1.0775 1.3885 1.0822 1.3864 1.0825 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 13 3 3 3 8 8 9 3 3 11 4 4 5 6 6 6 23 23 24 11 11 14 1 1 7 7 7 15 5 5 17 2 2 10 12 12 14 10 10 10 29 29 30 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 7 13 26 26 8 9 22 9 22 22 11 12 12 5 6 6 23 24 25 24 25 25 14 16 16 7 10 10 15 27 27 17 18 18 10 15 15 14 28 28 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 121.7743 129.5175 115.3965 115.0774 107.925 111.5251 110.6442 109.5725 106.2377 110.7519 115.961 124.9918 119.0461 125.6137 118.9507 115.4046 110.857 110.1652 111.5934 108.4443 108.2353 107.4217 116.3079 123.2928 120.3993 116.7988 120.6698 122.5308 119.7208 121.6873 118.5919 116.3465 124.4368 119.2159 119.3119 118.4359 122.2521 120.1414 119.3597 120.4987 110.8232 110.7877 112.6295 107.1711 107.6085 107.5882 120.6452 119.9581 119.3966 119.4407 121.2078 119.3514 120.3141 119.317 120.3689 121.3747 118.6991 119.9261 119.0092 120.4818 120.509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 13 13 26 26 8 8 26 26 3 3 9 9 22 22 3 3 3 8 8 8 22 22 22 3 3 12 12 3 3 11 11 14 14 16 16 11 11 16 16 11 11 11 14 14 14 7 7 27 27 5 5 18 18 5 5 17 17 2 2 10 10 13 13 32 32 13 13 33 33 17 17 34 34 18 18 35 35 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 7 7 8 8 8 8 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 9 22 11 12 4 6 4 6 17 18 17 18 4 5 4 5 4 5 23 24 25 23 24 25 23 24 25 1 10 1 10 15 27 15 27 1 7 1 7 2 15 2 15 29 30 31 29 30 31 14 28 14 28 19 32 19 32 20 33 20 33 12 28 12 28 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 158.9162 -80.6814 43.0721 -179.7732 -0.1614 0.0525 177.9979 178.9246 -3.1301 178.0531 -2.2742 -0.8219 178.8508 -168.781 13.1278 69.5988 -108.4923 -50.0856 131.8232 -57.5882 -177.6277 63.1381 61.8423 -58.1972 -177.4313 178.7193 58.6798 -60.5543 0.1359 179.8719 -179.5003 0.2356 -179.8448 0.2254 -0.2439 179.8262 179.7381 0.0121 -0.2026 -179.9286 179.7387 -0.2576 -0.3188 179.685 -120.5491 120.6198 0.0609 59.5125 -59.3186 -179.8775 0.0092 -179.8164 179.9412 0.1156 179.7274 -0.2235 0.0367 -179.9142 -179.7556 0.1384 -0.0917 179.8024 -179.744 0.0796 0.2523 -179.9242 0.0666 -179.9691 -179.9822 -0.0179 0.0453 179.984 -179.8507 0.088 -0.1127 179.9452 179.9233 -0.0188 0.0571 179.9992 -179.8809 0.0612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 1848.3320382634 36 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= 568 RedAO= T EigKep= 1.26D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.30D-07 NBFU= 565 Berny optimization. local minimum Step number 20 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00273 0.00327 0.00672 0.00863 0.01597 0.01881 0.02048 0.02152 0.02159 0.02179 0.02194 0.02223 0.02224 0.02234 0.02247 0.02252 0.02258 0.02268 0.02278 0.02282 0.02297 0.02314 0.02351 0.02847 0.03965 0.04312 0.05407 0.05733 0.05860 0.06319 0.07117 0.07428 0.08307 0.13932 0.15409 0.15952 0.15999 0.16000 0.16000 0.16001 0.16006 0.16021 0.16025 0.16040 0.16193 0.16227 0.16357 0.19074 0.19737 0.22002 0.22033 0.22233 0.22773 0.23048 0.23601 0.24826 0.25034 0.25199 0.25469 0.26136 0.26974 0.27963 0.29022 0.30264 0.31875 0.32646 0.32754 0.33986 0.34597 0.34736 0.34743 0.34844 0.35039 0.35175 0.35434 0.35623 0.35717 0.35743 0.35798 0.35992 0.36530 0.36757 0.40218 0.42493 0.43023 0.43381 0.43558 0.45573 0.46115 0.46283 0.46970 0.47469 0.47743 0.48149 0.48347 0.48775 0.52645 0.58022 0.59762 0.62266 0.98510 -1.03485705e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.33574 3.34350 2.72084 2.56983 2.32360 2.55726 2.66827 1.91689 2.90191 2.87866 2.06663 2.65881 2.63209 2.06523 2.06156 2.06273 2.64626 2.65425 2.84216 2.62760 2.04253 2.65172 2.64720 2.61852 2.04549 2.06662 2.06650 2.05392 2.62677 2.05127 2.63628 2.03854 2.63815 2.04935 2.63311 2.04975 2.04864 2.12120 2.26333 1.99768 2.02177 1.89151 1.92876 1.91882 1.94151 1.83906 1.94167 2.03151 2.17480 2.07678 2.19541 2.07186 2.01586 1.92055 1.91975 1.92129 1.90305 1.89932 1.89953 2.02204 2.15456 2.10659 2.03899 2.10282 2.14136 2.09118 2.11093 2.08102 2.03674 2.16008 2.08634 2.08434 2.05664 2.14220 2.09277 2.09111 2.09927 1.92501 1.92614 1.95997 1.87093 1.88924 1.88980 2.10054 2.08682 2.09582 2.08439 2.09849 2.10031 2.10009 2.08377 2.09932 2.11430 2.07452 2.09437 2.08070 2.10084 2.10165 2.53746 -1.61415 0.53583 -2.94268 0.21369 0.01686 -3.11367 3.12608 -0.00445 3.03887 -0.11079 -0.06999 3.06353 3.12851 -0.02331 1.00475 -2.14708 -1.10136 2.03000 -1.02728 -3.12419 1.06599 1.07465 -1.02226 -3.11527 3.11924 1.02233 -1.07068 0.01672 -3.13068 -3.13878 -0.00299 3.13525 0.00442 0.00879 -3.12204 3.13212 -0.00347 -0.00672 3.14088 -3.13868 0.00435 0.00024 -3.13992 -2.11412 2.10505 -0.00528 1.03036 -1.03366 3.13919 -0.00802 3.14153 3.12299 -0.01064 3.13563 -0.00767 0.00175 -3.14155 -3.13642 0.00405 -0.00311 3.13736 -3.13889 -0.00530 0.00129 3.13488 0.00060 3.14129 -3.13928 0.00141 0.00219 -3.14111 -3.13827 0.00161 -0.00155 3.14043 3.14096 -0.00025 0.00014 3.14135 -3.13973 0.00148 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00003 0.00003 -0.00005 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00004 0.00000 -0.00000 -0.00008 0.00001 -0.00001 0.00003 0.00027 -0.00021 0.00021 -0.00026 0.00018 -0.00015 0.00006 -0.00003 -0.00003 -0.00000 -0.00015 0.00015 0.00000 0.00015 -0.00010 0.00001 -0.00007 0.00002 -0.00008 0.00009 -0.00001 0.00003 -0.00008 0.00005 0.00003 0.00004 -0.00006 0.00008 0.00003 -0.00011 -0.00001 -0.00007 0.00008 -0.00004 -0.00001 0.00005 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00006 0.00016 -0.00022 0.00005 0.00000 -0.00005 0.00001 0.00002 -0.00004 0.00002 -0.00000 -0.00002 -0.00004 -0.00000 0.00004 0.00052 0.00024 0.00005 -0.00153 -0.00152 -0.00123 -0.00172 -0.00011 -0.00059 0.00374 0.00398 0.00260 0.00285 0.00064 0.00109 0.00089 0.00134 0.00111 0.00156 -0.00133 -0.00144 -0.00149 -0.00131 -0.00141 -0.00146 -0.00135 -0.00145 -0.00150 -0.00041 -0.00028 -0.00043 -0.00029 0.00019 0.00033 0.00020 0.00034 0.00031 0.00018 0.00021 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-0.00002 0.00006 0.00007 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00034 -0.00033 -0.00032 -0.00032 -0.00031 -0.00030 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00000 3.33577 3.34348 2.72076 2.56985 2.32357 2.55731 2.66830 1.91687 2.90194 2.87869 2.06665 2.65879 2.63205 2.06522 2.06155 2.06272 2.64624 2.65425 2.84219 2.62760 2.04253 2.65173 2.64721 2.61850 2.04549 2.06661 2.06649 2.05390 2.62675 2.05127 2.63629 2.03851 2.63814 2.04935 2.63309 2.04975 2.04864 2.12117 2.26346 1.99761 2.02170 1.89151 1.92882 1.91879 1.94150 1.83905 1.94165 2.03149 2.17480 2.07681 2.19546 2.07182 2.01585 1.92049 1.91972 1.92133 1.90307 1.89934 1.89954 2.02202 2.15462 2.10655 2.03893 2.10288 2.14135 2.09116 2.11092 2.08105 2.03664 2.16019 2.08632 2.08432 2.05664 2.14222 2.09277 2.09113 2.09926 1.92500 1.92610 1.95997 1.87094 1.88927 1.88982 2.10055 2.08676 2.09587 2.08439 2.09849 2.10031 2.10009 2.08380 2.09929 2.11430 2.07453 2.09435 2.08071 2.10082 2.10166 2.53793 -1.61365 0.53633 -2.94309 0.21323 0.01735 -3.11334 3.12601 -0.00468 3.03815 -0.11151 -0.07013 3.06339 3.12859 -0.02308 1.00476 -2.14691 -1.10132 2.03019 -1.02685 -3.12373 1.06643 1.07512 -1.02176 -3.11479 3.11968 1.02281 -1.07023 0.01666 -3.13074 -3.13879 -0.00301 3.13531 0.00449 0.00880 -3.12201 3.13212 -0.00345 -0.00670 3.14091 -3.13867 0.00436 0.00023 -3.13992 -2.11446 2.10473 -0.00560 1.03003 -1.03396 3.13889 -0.00801 3.14155 3.12299 -0.01064 3.13564 -0.00768 0.00176 -3.14156 -3.13645 0.00406 -0.00314 3.13737 -3.13891 -0.00532 0.00126 3.13485 0.00059 3.14128 -3.13926 0.00143 0.00223 -3.14109 -3.13827 0.00159 -0.00153 3.14044 3.14097 -0.00024 0.00011 3.14132 -3.13974 0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001635 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.638027e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 11 14 6 7 8 8 13 26 8 9 22 11 12 23 24 25 11 14 16 15 27 17 18 15 28 29 30 31 19 32 20 33 21 34 21 35 36 1.7652 1.7693 1.4398 1.3599 1.2296 1.3532 1.412 1.0144 1.5356 1.5233 1.0936 1.407 1.3928 1.0929 1.0909 1.0916 1.4003 1.4046 1.504 1.3905 1.0809 1.4032 1.4008 1.3857 1.0824 1.0936 1.0935 1.0869 1.39 1.0855 1.3951 1.0787 1.396 1.0845 1.3934 1.0847 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 8 13 3 3 3 8 8 9 3 3 11 4 4 5 6 6 6 23 23 24 11 11 14 1 1 7 7 7 15 5 5 17 2 2 10 12 12 14 10 10 10 29 29 30 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 7 13 26 26 8 9 22 9 22 22 11 12 12 5 6 6 23 24 25 24 25 25 14 16 16 7 10 10 15 27 27 17 18 18 10 15 15 14 28 28 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 121.5357 129.6792 114.4586 115.8389 108.3757 110.5096 109.9404 111.2404 105.3704 111.2493 116.3971 124.6069 118.9907 125.7877 118.7091 115.5003 110.0393 109.9938 110.0815 109.0368 108.8232 108.835 115.8543 123.447 120.6985 116.8256 120.4829 122.6906 119.816 120.9475 119.2337 116.6964 123.7635 119.5386 119.4237 117.837 122.7392 119.9071 119.8121 120.2793 110.295 110.3599 112.2983 107.1966 108.2456 108.2776 120.3523 119.5659 120.0818 119.4269 120.2345 120.3386 120.3265 119.3911 120.2824 121.1402 118.8612 119.9985 119.2154 120.369 120.4156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 13 13 26 26 8 8 26 26 3 3 9 9 22 22 3 3 3 8 8 8 22 22 22 3 3 12 12 3 3 11 11 14 14 16 16 11 11 16 16 11 11 11 14 14 14 7 7 27 27 5 5 18 18 5 5 17 17 2 2 10 10 13 13 32 32 13 13 33 33 17 17 34 34 18 18 35 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 7 7 8 8 8 8 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 9 22 11 12 4 6 4 6 17 18 17 18 4 5 4 5 4 5 23 24 25 23 24 25 23 24 25 1 10 1 10 15 27 15 27 1 7 1 7 2 15 2 15 29 30 31 29 30 31 14 28 14 28 19 32 19 32 20 33 20 33 12 28 12 28 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 145.3858 -92.4841 30.701 -168.6032 12.2434 0.9659 -178.4003 179.1114 -0.2548 174.1142 -6.348 -4.0102 175.5275 179.2504 -1.3358 57.5678 -123.0183 -63.1034 116.3104 -58.8586 -179.0027 61.0765 61.573 -58.5711 -178.4919 178.7195 58.5754 -61.3454 0.9578 -179.3745 -179.8388 -0.1711 179.6365 0.2534 0.5035 -178.8796 179.4573 -0.1985 -0.3849 179.9592 -179.8332 0.2492 0.0138 -179.9039 -121.13 120.6107 -0.3028 59.035 -59.2242 179.8623 -0.4598 179.9966 178.9339 -0.6097 179.6583 -0.4393 0.1 -179.9976 -179.7037 0.2318 -0.1783 179.7572 -179.8451 -0.3036 0.0738 179.6153 0.0345 179.9829 -179.8674 0.081 0.1256 -179.9722 -179.8098 0.0924 -0.0885 179.9334 179.9635 -0.0145 0.0081 179.9861 -179.893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0378603574 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 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10.058244 4.296858 4.298035 2.490985 2.484546 0.000000 C16H15Cl2NO2 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 0 309.08269999999976 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0.1182990 0.1015964 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= 568 568 568 568 568 MxSgAt= 36 MxSgA2= 36. 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= 568 RedAO= T EigKep= 1.05D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 6.39D-07 NBFU= 566 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= 573 573 573 573 573 MxSgAt= 36 MxSgA2= 36. 1 7.34796579e-01 -4.37119067e-01 4.97612060e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 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 0.008091727 0.004781057 0.011699023 -0.015512471 0.001198293 -0.001803777 0.006822922 0.001977714 0.006967619 0.012449170 -0.003566649 -0.013071698 -0.002157492 0.000272214 0.001557952 0.003226021 -0.003581291 -0.007897766 -0.006467774 0.000003759 -0.001439478 -0.009162525 0.000810698 0.005443787 -0.000693239 -0.006374738 -0.000821570 -0.002118334 0.001283302 0.002042220 -0.003753768 -0.001611633 -0.003870446 0.000223830 -0.002528013 -0.005588958 0.001803810 0.000993389 0.000856470 0.007157165 -0.000834426 0.000138020 -0.001017367 -0.002000701 -0.004558447 -0.000648663 0.002503862 0.004698074 -0.003585706 0.001578084 0.004487460 0.001957127 -0.002246395 -0.004829877 -0.000790577 0.002200261 0.004292937 0.004658389 -0.000155546 -0.002151936 0.004285936 0.001857305 0.001888106 0.000566921 0.000821828 0.000891817 0.000660015 0.000946014 0.001984280 0.001824908 0.000452127 -0.001382216 -0.001849475 0.001168002 0.000207200 -0.003980693 0.000028888 0.000742938 0.001041416 0.000117462 0.000740944 -0.001110583 -0.000109807 -0.000618166 -0.001609316 -0.001496376 0.000044631 -0.001275032 0.001217395 -0.001320430 0.001201390 0.000109093 0.000515011 -0.001149517 -0.000465203 -0.000427058 -0.001797774 -0.000688898 -0.000748216 -0.000066627 0.000761324 0.001471451 0.001470242 -0.000072462 -0.000798421 0.001305946 0.000650066 0.000658523 0.015512471 0.003846350 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1744.68405060872 -1744.68407416256 -0.000023553841 -1744.68407426751 -0.000000104943 -1744.68407431843 -0.000000050920 -1744.68407432333 -0.000000004905 -1744.68407432486 -0.000000001530 -1744.68407432481 0.000000000053 -1744.68407432497 -0.000000000159 -1744.68407432508 -0.000000000111 -1744.68407433 9 1.738945372180e+03 -7.787489768881e+03 2.463027928876e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323915834 LenY= 11323568324 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) PT57538.100S 2024-09-12T08:26:53.000 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 Cl Cl O O 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 0.404484 0.368902 0.032489 -0.443585 -0.126046 -0.162459 -0.617343 0.039755 -0.376553 -0.031174 0.236577 -0.237869 0.107133 0.452303 -0.693931 -0.895059 -0.349966 0.566700 -0.532374 -0.414603 -0.173339 0.208998 0.185016 0.185577 0.176904 0.358702 0.184356 0.179885 0.194404 0.193635 0.167252 0.164354 0.173180 0.158888 0.158477 0.156327 -0.00000 -101.56396 -101.55939 -19.17453 -19.10885 -14.36178 -10.29249 -10.26186 -10.25220 -10.24789 -10.24164 -10.22940 -10.21551 -10.19470 -10.19061 -10.17996 -10.17907 -10.17793 -10.17545 -10.17370 -10.17099 -10.16727 -9.47867 -9.47400 -7.24322 -7.23846 -7.23361 -7.23307 -7.22894 -7.22853 -1.09522 -1.05729 -0.95590 -0.91421 -0.87911 -0.85804 -0.83525 -0.80098 -0.78325 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0.23025 0.23301 0.23734 0.23944 0.24249 0.24558 0.24968 0.25206 0.25243 0.25619 0.25825 0.26242 0.26537 0.26647 0.27226 0.27668 0.28002 0.28286 0.28635 0.29107 0.29372 0.29421 0.29836 0.30248 0.30447 0.30759 0.31013 0.31568 0.31868 0.32117 0.32530 0.32610 0.33432 0.33543 0.34277 0.35022 0.35677 0.36224 0.36341 0.37746 0.38605 0.39337 0.39517 0.40462 0.41232 0.41410 0.42562 0.43102 0.43963 0.44539 0.45819 0.46460 0.46843 0.47107 0.48276 0.48408 0.49547 0.50758 0.51108 0.51770 0.52017 0.52204 0.52482 0.53359 0.53958 0.54490 0.54879 0.55158 0.55307 0.56721 0.57155 0.57813 0.58084 0.58867 0.59575 0.59815 0.60429 0.61049 0.61507 0.61761 0.62306 0.62537 0.63311 0.64008 0.64621 0.65385 0.65764 0.66191 0.66745 0.67477 0.67658 0.68470 0.68673 0.69556 0.70103 0.70701 0.71322 0.71620 0.71936 0.72551 0.72951 0.73850 0.74557 0.74692 0.75466 0.76377 0.77643 0.79363 0.79756 0.80270 0.81851 0.82981 0.83241 0.83564 0.84803 0.85107 0.85642 0.85785 0.86430 0.86867 0.87060 0.87769 0.87951 0.88178 0.88988 0.89719 0.90422 0.90605 0.91879 0.92072 0.93056 0.93491 0.94196 0.95643 0.95934 0.96450 0.96535 0.97555 0.98564 1.00195 1.00614 1.01800 1.01806 1.03020 1.03414 1.03647 1.04596 1.06930 1.07890 1.08286 1.08345 1.10449 1.10620 1.13388 1.14305 1.15287 1.16097 1.16548 1.18138 1.18845 1.22171 1.23577 1.23871 1.24606 1.25746 1.26910 1.27259 1.28372 1.29105 1.31192 1.31636 1.32940 1.34593 1.35329 1.36092 1.37440 1.39790 1.42627 1.44627 1.46302 1.47065 1.48002 1.48832 1.50315 1.50556 1.51552 1.52094 1.53592 1.55276 1.55991 1.56129 1.56664 1.56837 1.57129 1.57191 1.57900 1.58698 1.60125 1.60414 1.61150 1.62780 1.63857 1.64905 1.64994 1.65386 1.66862 1.67018 1.68411 1.70991 1.72043 1.72139 1.73591 1.74360 1.74769 1.75597 1.77166 1.78134 1.78324 1.78683 1.82282 1.84222 1.84658 1.86069 1.86815 1.87421 1.88318 1.89727 1.90070 1.90196 1.91299 1.92517 1.93019 1.95075 1.95595 1.96531 1.96984 1.97698 1.98054 1.98821 1.99570 2.01657 2.02246 2.03446 2.05449 2.05887 2.08187 2.09031 2.10071 2.11277 2.14061 2.15329 2.17499 2.17942 2.19611 2.22809 2.23886 2.24506 2.25846 2.27224 2.28285 2.29294 2.30593 2.32020 2.34642 2.36479 2.37094 2.38276 2.39649 2.40076 2.42070 2.42662 2.43996 2.44614 2.46183 2.46946 2.49359 2.49589 2.50990 2.52830 2.54037 2.55388 2.57499 2.57751 2.59045 2.59280 2.60363 2.63330 2.63509 2.64103 2.65610 2.66457 2.66972 2.68434 2.68956 2.69603 2.71593 2.72594 2.73378 2.74933 2.75083 2.75950 2.76987 2.77729 2.78649 2.78946 2.79184 2.80638 2.81791 2.81877 2.82130 2.83326 2.83993 2.85243 2.87712 2.87974 2.89471 2.90353 2.92740 2.93752 2.94080 2.94797 2.95568 2.96957 3.02259 3.06992 3.07071 3.07826 3.08927 3.11219 3.12993 3.14557 3.17446 3.17911 3.20264 3.22359 3.25962 3.27719 3.32449 3.34194 3.35309 3.36780 3.37921 3.39394 3.43196 3.45477 3.49239 3.51906 3.54362 3.60158 3.62471 3.63180 3.66977 3.78586 3.79944 3.82496 3.82578 3.84900 3.89959 3.91199 3.93213 3.98687 3.99883 4.03212 4.05265 4.09942 4.16023 4.16551 4.19416 4.21496 4.26368 4.34310 4.83251 4.84958 4.85082 5.06148 5.07190 5.12732 5.28477 5.43879 5.73903 5.90057 9.79138 9.83604 23.47285 23.62131 23.81329 23.86659 23.88660 23.90412 23.95002 23.95137 23.96066 23.98151 24.01998 24.03820 24.06560 24.09959 24.15213 24.19414 25.83544 25.93010 26.15610 26.35121 26.62315 26.73948 35.64093 49.96118 50.02616 215.78622 215.83834 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 Cl Cl O O 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 0.397207 0.386718 0.005905 -0.453062 -0.128376 -0.703958 -0.715585 0.599046 -0.411506 0.237992 0.381730 -0.325272 0.045896 0.265707 -0.665260 -0.936268 -0.291184 0.801527 -0.615516 -0.619684 -0.130164 0.219173 0.182442 0.186052 0.179230 0.349226 0.184113 0.183673 0.195499 0.194535 0.170059 0.172823 0.176275 0.161118 0.161471 0.158413 -0.00000 8.50191323e-01 -4.08718062e-01 2.16739704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1610 -1.0389 0.5509 2.4602 -146.7430 -129.9130 -142.7019 15.0328 -0.2457 1.3122 -6.9571 9.8730 -2.9159 15.0328 -0.2457 1.3122 -79.2773 -22.3310 10.1362 44.8745 -51.8619 0.0650 17.3280 8.1771 7.8837 -14.6084 -10597.0953 -2295.9710 -500.9933 131.8214 169.3352 153.6181 9.9888 -34.0464 -5.7933 -2100.1461 -1991.9964 -480.8418 -5.6222 -37.5252 -34.9225 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1744.6840743 5.695E-9 5.899E-6 -7.4658033,3.099235,4.3665683,5.7571595,7.6350709,5.9094702 C01 [X(C16H15Cl2N1O2)] -0.8936076 0.0357049 0.3701925 0.000004023 0.000002321 0.000000331 0.000001869 0.000001999 -0.000004398 0.000014855 -0.000004912 -0.000009302 -0.000014688 -0.000010393 0.000010123 0.000002358 -0.000003136 0.000016844 -0.000006604 0.000004107 0.000022585 -0.000013844 0.000004079 -0.000006314 0.000004383 0.000002314 -0.000020274 -0.000003331 -0.000010630 -0.000000999 0.000004292 0.000003003 0.000000246 -0.000003724 -0.000000133 -0.000009576 0.000007408 0.000000029 0.000005381 -0.000000705 -0.000003395 -0.000004119 0.000003975 -0.000002241 -0.000007033 -0.000004141 0.000002342 0.000001476 -0.000007316 0.000007896 0.000002265 0.000002856 0.000003609 0.000003208 0.000008431 -0.000002141 0.000001236 -0.000004889 0.000000302 -0.000004198 -0.000000047 0.000002723 0.000004729 0.000001797 -0.000003834 -0.000004638 -0.000002081 -0.000004404 -0.000000074 -0.000002651 0.000001115 0.000006621 -0.000001260 -0.000003224 0.000007841 -0.000000530 -0.000001605 0.000004332 0.000002239 0.000001985 -0.000003075 0.000001415 -0.000005878 0.000002204 0.000000771 -0.000002130 -0.000000098 0.000001102 0.000008104 -0.000005512 0.000002576 0.000004112 -0.000007070 -0.000002317 0.000005285 -0.000006371 -0.000000221 0.000001694 -0.000003046 0.000000916 -0.000000128 0.000007628 0.000002178 0.000003668 -0.000003028 0.000000949 -0.000002613 0.000002298 -0.000000045 0.000000109 -0.000000223 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9766,.2448,2.0282;-5.6666,.5155,-.8286;.0092,-1.0101,-.3101;3.1474,-1.1773,-1.9707;2.4321,-.182,-.0247;.8451,-1.4292,-1.4049;-1.296,-.6778,-.4985;2.269,-.9128,-1.1519;.8245,-2.9462,-1.5419;-3.2895,.3347,.5358;-1.9442,-.0516,.5819;-2.0163,-.9302,-1.6635;3.5878,.4551,.4774;-3.9639,.0628,-.6659;-3.3522,-.5533,-1.7458;-3.9994,1.004,1.6803;3.4215,1.2546,1.6186;4.8606,.3205,-.0921;4.51,1.9112,2.1809;5.9427,.9872,.4829;5.7799,1.7825,1.6154;.5205,-.9433,-2.3293;1.1734,-3.4106,-.6162;1.4739,-3.2555,-2.362;-.1909,-3.2901,-1.7475;1.5863,-.0579,.5213;-1.5548,-1.4257,-2.506;-3.9119,-.7494,-2.6513;-4.8599,.4067,1.9944;-4.3798,1.982,1.3724;-3.3513,1.146,2.5412;2.4355,1.3591,2.0602;5.0019,-.2944,-.9671;4.3637,2.5253,3.0626;6.9241,.8769,.0342;6.6291,2.2951,2.0528; Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization clomeprop CONF5 octanol EM64L-G16RevC.01 102 C1[X(C16H15Cl2NO2)] 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9766,.2448,2.0282;-5.6666,.5155,-.8286;.0092,-1.0101,-.3101;3.1474,-1.1773,-1.9707;2.4321,-.182,-.0247;.8451,-1.4292,-1.4049;-1.296,-.6778,-.4985;2.269,-.9128,-1.1519;.8245,-2.9462,-1.5419;-3.2895,.3347,.5358;-1.9442,-.0516,.5819;-2.0163,-.9302,-1.6635;3.5878,.4551,.4774;-3.9639,.0628,-.6659;-3.3522,-.5533,-1.7458;-3.9994,1.004,1.6803;3.4215,1.2546,1.6186;4.8606,.3205,-.0921;4.51,1.9112,2.1809;5.9427,.9872,.4829;5.7799,1.7825,1.6154;.5205,-.9433,-2.3293;1.1734,-3.4106,-.6162;1.4739,-3.2555,-2.362;-.1909,-3.2901,-1.7475;1.5863,-.0579,.5213;-1.5548,-1.4257,-2.506;-3.9119,-.7494,-2.6513;-4.8599,.4067,1.9944;-4.3798,1.982,1.3724;-3.3513,1.146,2.5412;2.4355,1.3591,2.0602;5.0019,-.2944,-.9671;4.3637,2.5253,3.0626;6.9241,.8769,.0342;6.6291,2.2951,2.0528; Optimization clomeprop CONF5 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 11 14 6 7 8 8 13 26 8 9 22 11 12 23 24 25 11 14 16 15 27 17 18 15 28 29 30 31 19 32 20 33 21 34 21 35 36 1.7652 1.7693 1.4398 1.3599 1.2296 1.3532 1.412 1.0144 1.5356 1.5233 1.0936 1.407 1.3928 1.0929 1.0909 1.0916 1.4003 1.4046 1.504 1.3905 1.0809 1.4032 1.4008 1.3857 1.0824 1.0936 1.0935 1.0869 1.39 1.0855 1.3951 1.0787 1.396 1.0845 1.3934 1.0847 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 8 8 13 3 3 3 8 8 9 3 3 11 4 4 5 6 6 6 23 23 24 11 11 14 1 1 7 7 7 15 5 5 17 2 2 10 12 12 14 10 10 10 29 29 30 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 7 13 26 26 8 9 22 9 22 22 11 12 12 5 6 6 23 24 25 24 25 25 14 16 16 7 10 10 15 27 27 17 18 18 10 15 15 14 28 28 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 121.5357 129.6792 114.4586 115.8389 108.3757 110.5096 109.9404 111.2404 105.3704 111.2493 116.3971 124.6069 118.9907 125.7877 118.7091 115.5003 110.0393 109.9938 110.0815 109.0368 108.8232 108.835 115.8543 123.447 120.6985 116.8256 120.4829 122.6906 119.816 120.9475 119.2337 116.6964 123.7635 119.5386 119.4237 117.837 122.7392 119.9071 119.8121 120.2793 110.295 110.3599 112.2983 107.1966 108.2456 108.2776 120.3523 119.5659 120.0818 119.4269 120.2345 120.3386 120.3265 119.3911 120.2824 121.1402 118.8612 119.9985 119.2154 120.369 120.4156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 6 6 13 13 26 26 8 8 26 26 3 3 9 9 22 22 3 3 3 8 8 8 22 22 22 3 3 12 12 3 3 11 11 14 14 16 16 11 11 16 16 11 11 11 14 14 14 7 7 27 27 5 5 18 18 5 5 17 17 2 2 10 10 13 13 32 32 13 13 33 33 17 17 34 34 18 18 35 35 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 7 7 8 8 8 8 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 9 22 11 12 4 6 4 6 17 18 17 18 4 5 4 5 4 5 23 24 25 23 24 25 23 24 25 1 10 1 10 15 27 15 27 1 7 1 7 2 15 2 15 29 30 31 29 30 31 14 28 14 28 19 32 19 32 20 33 20 33 12 28 12 28 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 145.3858 -92.4841 30.701 -168.6032 12.2434 0.9659 -178.4003 179.1114 -0.2548 174.1142 -6.348 -4.0102 175.5275 179.2504 -1.3358 57.5678 -123.0183 -63.1034 116.3104 -58.8586 -179.0027 61.0765 61.573 -58.5711 -178.4919 178.7195 58.5754 -61.3454 0.9578 -179.3745 -179.8388 -0.1711 179.6365 0.2534 0.5035 -178.8796 179.4573 -0.1985 -0.3849 179.9592 -179.8332 0.2492 0.0138 -179.9039 -121.13 120.6107 -0.3028 59.035 -59.2242 179.8623 -0.4598 179.9966 178.9339 -0.6097 179.6583 -0.4393 0.1 -179.9976 -179.7037 0.2318 -0.1783 179.7572 -179.8451 -0.3036 0.0738 179.6153 0.0345 179.9829 -179.8674 0.081 0.1256 -179.9722 -179.8098 0.0924 -0.0885 179.9334 179.9635 -0.0145 0.0081 179.9861 -179.893 0.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00100 0.00238 0.00271 0.00467 0.00876 0.01486 0.01620 0.01668 0.01692 0.01736 0.01808 0.02000 0.02035 0.02202 0.02285 0.02384 0.02511 0.02516 0.02607 0.02679 0.02816 0.02864 0.02934 0.03227 0.03630 0.03992 0.04351 0.04518 0.04812 0.05522 0.05783 0.06335 0.07091 0.10800 0.11275 0.11307 0.11854 0.12040 0.12156 0.12175 0.12410 0.12603 0.13585 0.13691 0.14753 0.14894 0.15218 0.15476 0.15768 0.17218 0.18112 0.18448 0.19000 0.19334 0.19559 0.20066 0.20621 0.20728 0.21408 0.23680 0.23892 0.24531 0.24940 0.26770 0.27640 0.29314 0.29949 0.31500 0.32810 0.33201 0.33545 0.33698 0.33889 0.34017 0.34185 0.34592 0.34669 0.35039 0.35414 0.35525 0.35761 0.35863 0.36182 0.36363 0.37329 0.39381 0.40671 0.42285 0.43377 0.44683 0.45213 0.45731 0.46001 0.46389 0.48503 0.49988 0.50444 0.51804 0.54244 0.54670 0.75593 Angle between quadratic step and forces= 82.18 degrees. 1 2 0.00045393 0.00000022 0.00000010 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 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 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 3.33574 3.34350 2.72084 2.56983 2.32360 2.55726 2.66827 1.91689 2.90191 2.87866 2.06663 2.65881 2.63209 2.06523 2.06156 2.06273 2.64626 2.65425 2.84216 2.62760 2.04253 2.65172 2.64720 2.61852 2.04549 2.06662 2.06650 2.05392 2.62677 2.05127 2.63628 2.03854 2.63815 2.04935 2.63311 2.04975 2.04864 2.12120 2.26333 1.99768 2.02177 1.89151 1.92876 1.91882 1.94151 1.83906 1.94167 2.03151 2.17480 2.07678 2.19541 2.07186 2.01586 1.92055 1.91975 1.92129 1.90305 1.89932 1.89953 2.02204 2.15456 2.10659 2.03899 2.10282 2.14136 2.09118 2.11093 2.08102 2.03674 2.16008 2.08634 2.08434 2.05664 2.14220 2.09277 2.09111 2.09927 1.92501 1.92614 1.95997 1.87093 1.88924 1.88980 2.10054 2.08682 2.09582 2.08439 2.09849 2.10031 2.10009 2.08377 2.09932 2.11430 2.07452 2.09437 2.08070 2.10084 2.10165 2.53746 -1.61415 0.53583 -2.94268 0.21369 0.01686 -3.11367 3.12608 -0.00445 3.03887 -0.11079 -0.06999 3.06353 3.12851 -0.02331 1.00475 -2.14708 -1.10136 2.03000 -1.02728 -3.12419 1.06599 1.07465 -1.02226 -3.11527 3.11924 1.02233 -1.07068 0.01672 -3.13068 -3.13878 -0.00299 3.13525 0.00442 0.00879 -3.12204 3.13212 -0.00347 -0.00672 3.14088 -3.13868 0.00435 0.00024 -3.13992 -2.11412 2.10505 -0.00528 1.03036 -1.03366 3.13919 -0.00802 3.14153 3.12299 -0.01064 3.13563 -0.00767 0.00175 -3.14155 -3.13642 0.00405 -0.00311 3.13736 -3.13889 -0.00530 0.00129 3.13488 0.00060 3.14129 -3.13928 0.00141 0.00219 -3.14111 -3.13827 0.00161 -0.00155 3.14043 3.14096 -0.00025 0.00014 3.14135 -3.13973 0.00148 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00003 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00055 0.00056 0.00055 -0.00065 -0.00070 0.00033 0.00020 -0.00008 -0.00020 -0.00014 -0.00011 0.00027 0.00030 0.00008 0.00019 0.00004 0.00015 0.00009 0.00020 0.00018 0.00019 0.00017 0.00021 0.00022 0.00020 0.00017 0.00018 0.00016 -0.00007 -0.00009 -0.00003 -0.00004 0.00010 0.00010 0.00005 0.00005 -0.00003 -0.00001 0.00004 0.00006 0.00010 0.00006 0.00004 -0.00001 -0.00093 -0.00093 -0.00090 -0.00085 -0.00086 -0.00083 -0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00000 -0.00004 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-0.00001 -0.00000 -0.00001 0.00001 0.00055 0.00056 0.00055 -0.00065 -0.00070 0.00033 0.00020 -0.00008 -0.00020 -0.00014 -0.00011 0.00027 0.00030 0.00008 0.00019 0.00004 0.00015 0.00009 0.00020 0.00018 0.00019 0.00017 0.00021 0.00022 0.00020 0.00017 0.00018 0.00016 -0.00007 -0.00009 -0.00003 -0.00004 0.00010 0.00010 0.00005 0.00005 -0.00003 -0.00001 0.00004 0.00006 0.00010 0.00006 0.00004 -0.00001 -0.00093 -0.00093 -0.00090 -0.00085 -0.00086 -0.00083 -0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00000 -0.00004 -0.00003 -0.00002 0.00000 -0.00010 -0.00009 -0.00005 -0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 3.33576 3.34351 2.72075 2.56985 2.32357 2.55729 2.66827 1.91688 2.90192 2.87869 2.06664 2.65880 2.63206 2.06522 2.06155 2.06273 2.64624 2.65426 2.84217 2.62761 2.04253 2.65173 2.64720 2.61850 2.04549 2.06660 2.06650 2.05391 2.62676 2.05127 2.63629 2.03853 2.63815 2.04935 2.63309 2.04975 2.04864 2.12120 2.26338 1.99765 2.02174 1.89152 1.92879 1.91883 1.94150 1.83905 1.94164 2.03148 2.17482 2.07679 2.19542 2.07185 2.01586 1.92051 1.91975 1.92130 1.90307 1.89933 1.89954 2.02202 2.15458 2.10658 2.03897 2.10284 2.14136 2.09117 2.11094 2.08102 2.03670 2.16013 2.08632 2.08433 2.05664 2.14222 2.09277 2.09112 2.09927 1.92503 1.92611 1.95996 1.87095 1.88926 1.88980 2.10055 2.08680 2.09583 2.08440 2.09849 2.10030 2.10009 2.08379 2.09930 2.11430 2.07452 2.09436 2.08070 2.10083 2.10166 2.53801 -1.61359 0.53638 -2.94333 0.21299 0.01718 -3.11347 3.12600 -0.00465 3.03873 -0.11091 -0.06972 3.06383 3.12859 -0.02312 1.00479 -2.14692 -1.10127 2.03020 -1.02710 -3.12400 1.06616 1.07486 -1.02204 -3.11507 3.11941 1.02251 -1.07052 0.01664 -3.13076 -3.13881 -0.00303 3.13535 0.00452 0.00884 -3.12199 3.13210 -0.00348 -0.00667 3.14094 -3.13858 0.00441 0.00028 -3.13992 -2.11505 2.10412 -0.00619 1.02950 -1.03452 3.13836 -0.00803 3.14152 3.12298 -0.01066 3.13567 -0.00764 0.00176 -3.14155 -3.13647 0.00402 -0.00313 3.13736 -3.13899 -0.00538 0.00123 3.13484 0.00059 3.14128 -3.13928 0.00142 0.00221 -3.14110 -3.13827 0.00161 -0.00153 3.14044 3.14097 -0.00025 0.00012 3.14134 -3.13973 0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.002422 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.160156e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 84 84 1840.8721720633 36 36 36 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 -0.0379565630 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.498236 0.000000 2.830883 5.900062 0.000000 5.917831 9.047472 3.554466 0.000000 4.001923 8.168289 2.576370 2.299839 0.000000 4.231626 6.820319 1.439807 2.384133 2.445139 0.000000 2.708708 4.542614 1.359897 4.707518 3.790595 2.443468 0.000000 4.689041 8.069639 2.413547 1.229595 1.353243 1.535626 3.632029 0.000000 5.115797 7.390950 2.435252 2.951115 3.539371 1.523321 3.275748 2.524597 0.000000 2.754042 2.746807 3.661278 7.071209 5.772091 4.896159 2.463496 5.941519 5.657315 0.000000 1.765198 4.020816 2.351644 5.805862 4.420080 3.691304 1.406980 4.636774 4.533753 1.400338 0.000000 4.011292 4.013964 2.437383 5.178749 4.799341 2.916129 1.392841 4.315829 3.485536 2.838652 2.412303 0.000000 4.825213 9.346282 3.946336 2.975218 1.411987 3.823047 5.107553 2.502992 4.825184 6.878567 5.556185 6.157015 0.000000 4.026828 1.769305 4.130787 7.335651 6.432718 5.089155 2.773915 6.327575 5.722798 1.404569 2.376806 2.403068 7.647854 0.000000 4.530254 2.709268 3.683564 6.533356 6.046280 4.301276 2.408175 5.663938 4.817874 2.449081 2.766246 1.390464 7.356822 1.385659 0.000000 3.136085 3.051674 4.907881 8.316573 6.758530 6.237690 3.858022 7.140694 7.018320 1.504007 2.558246 4.342293 7.701565 2.528198 3.818691 0.000000 4.531076 9.440779 4.526868 4.344192 2.396465 4.793895 5.520021 3.701524 5.863408 6.859725 5.618905 6.716805 1.403230 7.822005 7.776260 7.425406 0.000000 6.210750 10.554693 5.035287 2.950866 2.480851 4.572586 6.250188 3.059464 5.391055 8.174194 6.848224 7.164170 1.400837 8.846893 8.423043 9.061334 2.422728 0.000000 5.736106 10.703640 5.915780 5.350803 3.682913 6.119397 6.898647 4.909624 7.143980 8.125489 6.933014 8.089875 2.423323 9.128429 9.127240 8.572264 1.390028 2.796324 0.000000 7.128508 11.692687 6.310721 4.303401 3.734888 5.948795 7.492282 4.447328 6.765214 9.255376 7.955703 8.463466 2.414296 10.015802 9.681728 10.013994 2.778060 1.395058 2.406111 0.000000 6.941552 11.772889 6.693860 5.343299 4.213944 6.617338 7.783956 5.220066 7.542262 9.247460 8.005920 8.882099 2.804008 10.154027 10.007448 9.810474 2.416772 2.428613 1.396047 1.393382 0.000000 4.758153 6.531501 2.083995 2.661554 3.089411 1.093613 2.592673 2.108176 2.173487 4.935348 3.917273 2.622760 4.386457 4.887683 3.935783 6.348116 5.369506 5.043629 6.663733 6.405905 7.116998 0.000000 4.997694 7.889574 2.685429 3.274020 3.515421 2.157731 3.685089 2.779650 1.092870 5.938977 4.736894 4.174164 4.687101 6.201584 5.470032 7.177833 5.640207 5.271718 6.875899 6.579894 7.291660 3.073864 0.000000 6.126257 8.219474 3.376081 2.696806 3.978409 2.155705 4.217814 2.754071 1.090931 6.631515 5.533166 4.251695 5.128303 6.592352 5.565379 8.027592 6.322899 5.423092 7.520012 6.787085 7.729371 2.501338 1.778275 0.000000 5.231493 6.731338 2.702710 3.957047 4.416841 2.157278 3.099272 3.472414 1.091552 5.287134 4.357574 2.984704 5.766746 5.162193 4.181403 6.685416 6.710739 6.426063 8.036430 7.803300 8.525914 2.520385 1.776413 1.774966 0.000000 2.988374 7.399677 2.021214 3.146522 1.014372 2.477926 3.119574 1.999225 3.630388 4.891542 3.531050 4.302719 2.066677 5.677055 5.456533 5.802658 2.508878 3.352669 3.896082 4.480205 4.708562 3.169498 3.564449 4.307138 4.330522 0.000000 4.866608 4.846537 2.727812 4.739114 4.857876 2.640522 2.157928 4.088838 2.983697 3.919259 3.402226 1.080862 6.235765 3.377241 2.137663 5.422661 6.997139 7.073442 8.359667 8.424325 9.004290 2.137989 3.867120 3.541538 2.431429 4.571916 0.000000 5.612641 2.828639 4.574271 7.104943 6.889610 4.964384 3.388624 6.362307 5.337575 3.423449 3.848638 2.145124 8.214929 2.145745 1.082427 4.673855 8.719317 9.200576 10.067631 10.485853 10.887920 4.448337 6.089656 5.947416 4.595440 6.385432 2.456487 0.000000 3.886875 2.937968 5.570101 9.074609 7.589239 6.890082 4.482430 7.903330 7.487276 2.144535 3.272054 4.822229 8.582991 2.828076 4.145319 1.093610 8.333213 9.942272 9.491794 10.923315 10.735121 7.033173 7.601844 8.515167 7.033352 6.628672 5.876658 4.880298 0.000000 3.876822 2.941187 5.571915 8.821335 7.282574 6.830014 4.481568 7.678467 7.737185 2.145299 3.269884 4.825325 8.161785 2.830292 4.148078 1.093544 7.839001 9.502063 8.926765 10.408409 10.164565 6.802371 7.992021 8.697327 7.421298 6.362323 5.885135 4.885613 1.760388 0.000000 2.591305 4.136851 4.906296 8.245532 6.464916 6.309806 4.097620 7.033246 7.131283 2.164221 2.693153 4.875762 7.272413 3.440066 4.611514 1.086888 6.836242 8.663177 7.906688 9.520547 9.200080 6.563370 7.155795 8.166926 6.932598 5.468921 5.942718 5.555972 1.766807 1.767110 0.000000 3.589553 8.642927 4.137468 4.815480 2.592694 4.723436 4.961831 3.937935 5.840077 6.012344 4.832960 6.239068 2.156500 7.075620 7.186101 6.455854 1.085488 3.404737 2.150128 3.863546 3.400354 5.313729 5.613065 6.463434 6.558365 2.257699 6.672958 8.181280 7.357604 6.878130 5.810643 0.000000 6.708524 10.700083 5.086372 2.286030 2.739462 4.331056 6.326912 2.808035 4.981310 8.449910 7.120893 7.081286 2.155896 8.978000 8.394292 9.471964 3.403288 1.078747 3.875057 2.151784 3.404124 4.728569 4.948857 4.812554 6.045534 3.733326 6.829256 9.082925 10.320722 9.933318 9.173818 4.299443 0.000000 5.898258 10.944749 6.544950 6.365793 4.537885 6.926544 7.414406 5.828444 7.979049 8.351933 7.251527 8.659219 3.401656 9.450669 9.598629 8.612002 2.141929 3.880754 1.084468 3.393221 2.156824 7.474874 7.677679 8.437755 8.814810 4.565639 9.036006 10.576310 9.523919 8.921920 7.854655 2.466343 4.959494 0.000000 8.172848 12.625361 7.176006 4.743689 4.615481 6.659004 8.382719 5.126320 7.369209 10.240204 8.933585 9.277849 3.391894 10.940817 10.526886 11.047536 3.862718 2.140918 3.391970 1.084682 2.151595 7.064315 7.202468 7.247253 8.435700 5.440860 9.145836 11.281634 11.955157 11.436298 10.580204 4.948199 2.463582 4.294650 0.000000 7.877274 12.753590 7.767354 6.353640 5.297878 7.699393 8.840518 6.290584 8.607415 10.223664 9.009634 9.947754 3.888098 11.161874 11.053030 10.713149 3.400027 3.409901 2.157429 2.155521 1.084094 8.185648 8.333305 8.767923 9.599482 5.771687 10.079905 11.937799 11.643379 11.034365 10.058244 4.296858 4.298035 2.490985 2.484546 0.000000 C16H15Cl2NO2 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.846,-1.8451,1.0386;5.7701,-.2971,-.8555;.161,.8601,.5622;-2.7875,2.6025,-.389;-2.3191,.3929,.0442;-.5409,2.0639,.2;1.4585,.6593,.208;-2.0083,1.7045,-.0751;-.4255,3.1029,1.3081;3.2848,-.9896,.0872;1.9642,-.6403,.3951;2.3012,1.6448,-.3007;-3.5508,-.2646,-.1669;4.0865,.0414,-.4297;3.6165,1.3304,-.6238;3.8432,-2.3726,.2811;-3.5393,-1.6655,-.0871;-4.7531,.402,-.4359;-4.711,-2.3893,-.2752;-5.9202,-.3386,-.6239;-5.9112,-1.7298,-.5462;-.1546,2.4502,-.7473;-.8373,2.705,2.2389;-.9747,4.0044,1.0327;.622,3.3638,1.4695;-1.5383,-.2023,.2993;1.951,2.6578,-.4402;4.2713,2.0963,-1.0192;4.6999,-2.344,.9601;4.1986,-2.7764,-.671;3.1078,-3.0606,.6899;-2.6079,-2.1825,.1214;-4.7755,1.4789,-.4959;-4.6843,-3.4715,-.2103;-6.846,.1869,-.8321;-6.8252,-2.2937,-.6941; 0.5267833 0.1182990 0.1015964 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= 568 RedAO= T EigKep= 1.05D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 6.39D-07 NBFU= 566 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= 573 573 573 573 573 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1744.68407432504 -1744.68407433 1 1.738945372712e+03 -7.787489769574e+03 2.463027929037e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323915834 LenY= 11323568324 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11156 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.05D-14 1.00D-09 XBig12= 3.08D+02 6.55D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.05D-14 1.00D-09 XBig12= 4.97D+01 1.04D+00. 108 vectors produced by pass 2 Test12= 4.05D-14 1.00D-09 XBig12= 3.80D-01 4.02D-02. 108 vectors produced by pass 3 Test12= 4.05D-14 1.00D-09 XBig12= 1.44D-03 3.71D-03. 108 vectors produced by pass 4 Test12= 4.05D-14 1.00D-09 XBig12= 4.04D-06 1.90D-04. 104 vectors produced by pass 5 Test12= 4.05D-14 1.00D-09 XBig12= 9.85D-09 9.14D-06. 45 vectors produced by pass 6 Test12= 4.05D-14 1.00D-09 XBig12= 1.54D-11 2.57D-07. 3 vectors produced by pass 7 Test12= 4.05D-14 1.00D-09 XBig12= 1.73D-14 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 692 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.255 10.819 354.142 -11.798 -18.222 193.865 415.627 7.461 400.926 -15.567 -27.020 225.379 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27572.400S 2024-09-12T10:24:49.000 -101.56396 -101.55939 -19.17453 -19.10885 -14.36178 -10.29249 -10.26186 -10.25220 -10.24789 -10.24164 -10.22940 -10.21551 -10.19470 -10.19061 -10.17996 -10.17907 -10.17793 -10.17545 -10.17370 -10.17099 -10.16727 -9.47867 -9.47400 -7.24322 -7.23846 -7.23361 -7.23307 -7.22894 -7.22853 -1.09522 -1.05729 -0.95590 -0.91421 -0.87911 -0.85804 -0.83525 -0.80098 -0.78325 -0.75550 -0.75287 -0.73147 -0.70286 -0.67393 -0.64009 -0.62451 -0.61421 -0.60325 -0.57228 -0.55538 -0.54831 -0.52507 -0.50268 -0.49569 -0.49042 -0.46786 -0.45824 -0.45528 -0.44633 -0.44229 -0.43772 -0.43369 -0.42996 -0.42368 -0.41837 -0.40380 -0.39814 -0.39672 -0.38393 -0.37941 -0.37709 -0.37041 -0.36819 -0.35315 -0.35169 -0.34765 -0.32749 -0.32315 -0.31924 -0.31737 -0.27781 -0.26326 -0.26187 -0.23735 -0.23446 -0.03367 -0.03087 -0.02153 -0.01995 -0.01484 0.00418 0.00912 0.01765 0.02068 0.02673 0.02970 0.03167 0.03603 0.03992 0.04254 0.04972 0.05149 0.05460 0.05821 0.06302 0.06743 0.06948 0.07317 0.07408 0.07802 0.08223 0.08271 0.08908 0.09179 0.09361 0.09722 0.10181 0.10426 0.11402 0.11544 0.11578 0.12073 0.12627 0.12774 0.13293 0.13439 0.13512 0.13815 0.14576 0.14721 0.15113 0.15631 0.15943 0.16054 0.16499 0.16782 0.16975 0.17230 0.17550 0.17725 0.18426 0.18636 0.18987 0.19138 0.19278 0.19528 0.19728 0.20112 0.20603 0.20676 0.20936 0.21198 0.21707 0.22062 0.22198 0.22266 0.22722 0.23025 0.23301 0.23734 0.23944 0.24249 0.24558 0.24968 0.25206 0.25243 0.25619 0.25825 0.26242 0.26537 0.26647 0.27226 0.27668 0.28002 0.28286 0.28635 0.29107 0.29372 0.29421 0.29836 0.30248 0.30447 0.30759 0.31013 0.31568 0.31868 0.32117 0.32530 0.32610 0.33432 0.33543 0.34277 0.35022 0.35677 0.36224 0.36341 0.37746 0.38605 0.39337 0.39517 0.40462 0.41232 0.41410 0.42562 0.43102 0.43963 0.44539 0.45819 0.46460 0.46843 0.47107 0.48276 0.48408 0.49547 0.50758 0.51108 0.51770 0.52017 0.52204 0.52482 0.53359 0.53958 0.54490 0.54879 0.55158 0.55307 0.56721 0.57155 0.57813 0.58084 0.58867 0.59575 0.59815 0.60429 0.61049 0.61507 0.61761 0.62306 0.62537 0.63311 0.64008 0.64621 0.65385 0.65764 0.66191 0.66745 0.67477 0.67658 0.68470 0.68673 0.69556 0.70103 0.70701 0.71322 0.71620 0.71936 0.72551 0.72951 0.73850 0.74557 0.74692 0.75466 0.76377 0.77643 0.79363 0.79756 0.80270 0.81851 0.82981 0.83241 0.83564 0.84803 0.85107 0.85642 0.85785 0.86430 0.86867 0.87060 0.87769 0.87951 0.88178 0.88988 0.89719 0.90422 0.90605 0.91879 0.92072 0.93056 0.93491 0.94196 0.95643 0.95934 0.96450 0.96535 0.97555 0.98564 1.00195 1.00614 1.01800 1.01806 1.03020 1.03414 1.03647 1.04596 1.06930 1.07890 1.08286 1.08345 1.10449 1.10620 1.13388 1.14305 1.15287 1.16097 1.16548 1.18138 1.18845 1.22171 1.23577 1.23871 1.24606 1.25746 1.26910 1.27259 1.28372 1.29105 1.31192 1.31636 1.32940 1.34593 1.35329 1.36092 1.37440 1.39790 1.42627 1.44627 1.46302 1.47065 1.48002 1.48832 1.50315 1.50556 1.51552 1.52094 1.53592 1.55276 1.55991 1.56129 1.56664 1.56837 1.57129 1.57191 1.57900 1.58698 1.60125 1.60414 1.61150 1.62780 1.63857 1.64905 1.64994 1.65386 1.66862 1.67018 1.68411 1.70991 1.72043 1.72139 1.73591 1.74360 1.74769 1.75597 1.77166 1.78134 1.78324 1.78683 1.82282 1.84222 1.84658 1.86069 1.86815 1.87421 1.88318 1.89727 1.90070 1.90196 1.91299 1.92517 1.93019 1.95075 1.95595 1.96531 1.96984 1.97698 1.98054 1.98821 1.99570 2.01657 2.02246 2.03446 2.05449 2.05887 2.08187 2.09031 2.10071 2.11277 2.14061 2.15329 2.17499 2.17942 2.19611 2.22809 2.23886 2.24506 2.25846 2.27224 2.28285 2.29294 2.30593 2.32020 2.34642 2.36479 2.37094 2.38276 2.39649 2.40076 2.42070 2.42662 2.43996 2.44614 2.46183 2.46946 2.49359 2.49589 2.50990 2.52830 2.54037 2.55388 2.57499 2.57751 2.59045 2.59280 2.60363 2.63330 2.63509 2.64103 2.65610 2.66457 2.66972 2.68434 2.68956 2.69603 2.71593 2.72594 2.73378 2.74933 2.75083 2.75950 2.76987 2.77729 2.78649 2.78946 2.79184 2.80638 2.81791 2.81877 2.82130 2.83326 2.83993 2.85243 2.87712 2.87974 2.89471 2.90353 2.92740 2.93752 2.94080 2.94797 2.95568 2.96957 3.02259 3.06992 3.07071 3.07826 3.08927 3.11219 3.12993 3.14557 3.17446 3.17911 3.20264 3.22359 3.25962 3.27719 3.32449 3.34194 3.35309 3.36780 3.37921 3.39394 3.43196 3.45477 3.49239 3.51906 3.54362 3.60158 3.62471 3.63180 3.66977 3.78586 3.79944 3.82496 3.82578 3.84900 3.89959 3.91199 3.93213 3.98687 3.99883 4.03212 4.05265 4.09942 4.16023 4.16551 4.19416 4.21496 4.26368 4.34310 4.83251 4.84958 4.85082 5.06148 5.07190 5.12732 5.28477 5.43879 5.73903 5.90057 9.79138 9.83604 23.47285 23.62131 23.81329 23.86659 23.88660 23.90412 23.95002 23.95137 23.96066 23.98151 24.01998 24.03820 24.06560 24.09959 24.15213 24.19414 25.83544 25.93010 26.15610 26.35121 26.62315 26.73948 35.64093 49.96118 50.02616 215.78622 215.83834 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 Cl Cl O O 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 0.397207 0.386718 0.005905 -0.453062 -0.128376 -0.703958 -0.715585 0.599046 -0.411506 0.237992 0.381730 -0.325272 0.045896 0.265707 -0.665259 -0.936268 -0.291184 0.801527 -0.615516 -0.619684 -0.130164 0.219173 0.182442 0.186052 0.179230 0.349226 0.184113 0.183673 0.195499 0.194535 0.170059 0.172823 0.176275 0.161118 0.161471 0.158413 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 Cl Cl O O N C C C C C C C C C C C C C C C C 0.397207 0.386718 0.005905 -0.453062 0.220851 -0.484785 -0.715585 0.599046 0.136219 0.237992 0.381730 -0.141159 0.045896 0.265707 -0.481586 -0.376174 -0.118361 0.977802 -0.454398 -0.458213 0.028249 -0.00000 8.50192211e-01 -4.08719306e-01 2.16739171e-01 3.90255406e+02 1.08192722e+01 3.54142395e+02 -1.17977877e+01 -1.82224504e+01 1.93864853e+02 -7.2020 0.0017 0.0022 0.0026 7.6342 10.2723 14.1082 27.7824 33.8143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9418 26.7392 33.6423 53.5606 76.9560 82.4783 94.9614 118.8133 127.5113 135.2914 186.6257 214.4011 216.6970 241.7782 253.6451 269.5378 310.8968 327.0381 336.1754 351.0294 368.4685 385.4916 417.2841 424.7039 490.7135 506.6241 523.0338 528.9832 578.9165 585.0204 606.9771 630.2716 661.8265 698.8771 705.9885 714.4272 723.7005 763.2700 774.0550 787.8960 816.0822 847.1609 856.4048 872.7972 922.9316 942.5706 951.0577 989.0544 1000.7012 1005.6887 1010.9276 1032.8733 1050.3133 1053.2623 1067.1260 1078.7655 1109.7535 1117.8464 1127.6186 1182.1861 1183.1622 1205.6613 1234.6976 1238.6390 1274.1956 1287.5697 1306.4912 1317.6184 1346.9029 1357.2102 1381.1112 1407.1946 1410.6946 1427.5871 1466.0038 1470.3031 1477.3614 1481.6311 1485.1832 1491.7774 1523.7429 1570.8288 1596.7114 1619.4750 1633.6963 1639.2723 1686.2318 3040.5160 3042.5493 3061.8195 3089.0637 3115.0393 3129.0922 3155.3876 3159.4851 3168.8306 3178.2853 3190.9491 3200.1025 3219.3122 3240.6815 3551.2222 7.0639 7.9496 3.9410 7.1123 3.8224 5.3471 2.6178 4.4694 4.2253 1.7294 7.4716 2.9495 1.3315 5.6949 3.9684 5.0041 4.3863 5.0255 5.6028 6.7784 8.0737 8.7167 2.9557 4.4363 5.6969 3.9378 3.5171 3.9450 5.2120 3.9247 5.7825 6.4594 4.6050 1.6606 2.0635 2.1361 4.8522 3.3074 1.9821 5.9715 1.5250 1.2591 4.0484 2.9942 1.4557 3.1746 1.4163 1.3582 2.4594 1.2934 5.6370 1.9736 2.1393 1.4745 3.5582 4.2911 1.7815 2.2084 2.0372 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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) 0 1-A -1744.6840743 5.884E-9 5.896E-6 0.276669 0.2965354 -1744.3875389 -1744.3865947 -1744.4589116 -7.4657971,3.0992322,4.3665649,5.7571637,7.6350782,5.9094717 C01 [X(C16H15Cl2N1O2)] -0.8936086 0.035706 0.370193 -0.4189186 -0.0744931 -0.4192646 -0.1015194 -0.0920419 -0.1223383 -0.4421198 -0.1116947 -0.6685667 -1.0437193 0.2331227 -0.1127038 0.2408132 -0.1551652 0.0154764 -0.114701 0.0157939 -0.1424395 -2.7695552 0.6541949 0.3057156 0.6689079 -0.6602026 -0.1719611 0.2732841 -0.2060364 -0.583465 -1.123274 0.4005234 0.8334968 -0.120131 -0.7749381 -0.3525181 0.0769001 -0.6069904 -1.4960545 -1.2470352 -0.5553417 -0.5120754 -0.6012064 -0.9806207 -0.8074642 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9766,.2448,2.0282;-5.6666,.5155,-.8286;.0092,-1.0101,-.3101;3.1474,-1.1773,-1.9707;2.4321,-.182,-.0247;.8451,-1.4292,-1.4049;-1.296,-.6778,-.4985;2.269,-.9128,-1.1519;.8245,-2.9462,-1.5419;-3.2895,.3347,.5358;-1.9442,-.0516,.5819;-2.0163,-.9302,-1.6635;3.5878,.4551,.4774;-3.9639,.0628,-.6659;-3.3522,-.5533,-1.7458;-3.9994,1.004,1.6803;3.4215,1.2546,1.6186;4.8606,.3205,-.0921;4.51,1.9112,2.1809;5.9427,.9872,.4829;5.7799,1.7825,1.6154;.5205,-.9433,-2.3293;1.1734,-3.4106,-.6162;1.4739,-3.2555,-2.362;-.1909,-3.2901,-1.7475;1.5863,-.0579,.5213;-1.5548,-1.4257,-2.506;-3.9119,-.7494,-2.6513;-4.8599,.4067,1.9944;-4.3798,1.982,1.3724;-3.3513,1.146,2.5412;2.4355,1.3591,2.0602;5.0019,-.2944,-.9671;4.3637,2.5253,3.0626;6.9241,.8769,.0342;6.6291,2.2951,2.0528; Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl2NO2)] 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9766,.2448,2.0282;-5.6666,.5155,-.8286;.0092,-1.0101,-.3101;3.1474,-1.1773,-1.9707;2.4321,-.182,-.0247;.8451,-1.4292,-1.4049;-1.296,-.6778,-.4985;2.269,-.9128,-1.1519;.8245,-2.9462,-1.5419;-3.2895,.3347,.5358;-1.9442,-.0516,.5819;-2.0163,-.9302,-1.6635;3.5878,.4551,.4774;-3.9639,.0628,-.6659;-3.3522,-.5533,-1.7458;-3.9994,1.004,1.6803;3.4215,1.2546,1.6186;4.8606,.3205,-.0921;4.51,1.9112,2.1809;5.9427,.9872,.4829;5.7799,1.7825,1.6154;.5205,-.9433,-2.3293;1.1734,-3.4106,-.6162;1.4739,-3.2555,-2.362;-.1909,-3.2901,-1.7475;1.5863,-.0579,.5213;-1.5548,-1.4257,-2.506;-3.9119,-.7494,-2.6513;-4.8599,.4067,1.9944;-4.3798,1.982,1.3724;-3.3513,1.146,2.5412;2.4355,1.3591,2.0602;5.0019,-.2944,-.9671;4.3637,2.5253,3.0626;6.9241,.8769,.0342;6.6291,2.2951,2.0528; 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 clomeprop CONF5 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 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 589 A 568 A 568 910 589 84 84 1840.8721720633 36 36 36 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 -0.0379565630 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.498236 0.000000 2.830883 5.900062 0.000000 5.917831 9.047472 3.554466 0.000000 4.001923 8.168289 2.576370 2.299839 0.000000 4.231626 6.820319 1.439807 2.384133 2.445139 0.000000 2.708708 4.542614 1.359897 4.707518 3.790595 2.443468 0.000000 4.689041 8.069639 2.413547 1.229595 1.353243 1.535626 3.632029 0.000000 5.115797 7.390950 2.435252 2.951115 3.539371 1.523321 3.275748 2.524597 0.000000 2.754042 2.746807 3.661278 7.071209 5.772091 4.896159 2.463496 5.941519 5.657315 0.000000 1.765198 4.020816 2.351644 5.805862 4.420080 3.691304 1.406980 4.636774 4.533753 1.400338 0.000000 4.011292 4.013964 2.437383 5.178749 4.799341 2.916129 1.392841 4.315829 3.485536 2.838652 2.412303 0.000000 4.825213 9.346282 3.946336 2.975218 1.411987 3.823047 5.107553 2.502992 4.825184 6.878567 5.556185 6.157015 0.000000 4.026828 1.769305 4.130787 7.335651 6.432718 5.089155 2.773915 6.327575 5.722798 1.404569 2.376806 2.403068 7.647854 0.000000 4.530254 2.709268 3.683564 6.533356 6.046280 4.301276 2.408175 5.663938 4.817874 2.449081 2.766246 1.390464 7.356822 1.385659 0.000000 3.136085 3.051674 4.907881 8.316573 6.758530 6.237690 3.858022 7.140694 7.018320 1.504007 2.558246 4.342293 7.701565 2.528198 3.818691 0.000000 4.531076 9.440779 4.526868 4.344192 2.396465 4.793895 5.520021 3.701524 5.863408 6.859725 5.618905 6.716805 1.403230 7.822005 7.776260 7.425406 0.000000 6.210750 10.554693 5.035287 2.950866 2.480851 4.572586 6.250188 3.059464 5.391055 8.174194 6.848224 7.164170 1.400837 8.846893 8.423043 9.061334 2.422728 0.000000 5.736106 10.703640 5.915780 5.350803 3.682913 6.119397 6.898647 4.909624 7.143980 8.125489 6.933014 8.089875 2.423323 9.128429 9.127240 8.572264 1.390028 2.796324 0.000000 7.128508 11.692687 6.310721 4.303401 3.734888 5.948795 7.492282 4.447328 6.765214 9.255376 7.955703 8.463466 2.414296 10.015802 9.681728 10.013994 2.778060 1.395058 2.406111 0.000000 6.941552 11.772889 6.693860 5.343299 4.213944 6.617338 7.783956 5.220066 7.542262 9.247460 8.005920 8.882099 2.804008 10.154027 10.007448 9.810474 2.416772 2.428613 1.396047 1.393382 0.000000 4.758153 6.531501 2.083995 2.661554 3.089411 1.093613 2.592673 2.108176 2.173487 4.935348 3.917273 2.622760 4.386457 4.887683 3.935783 6.348116 5.369506 5.043629 6.663733 6.405905 7.116998 0.000000 4.997694 7.889574 2.685429 3.274020 3.515421 2.157731 3.685089 2.779650 1.092870 5.938977 4.736894 4.174164 4.687101 6.201584 5.470032 7.177833 5.640207 5.271718 6.875899 6.579894 7.291660 3.073864 0.000000 6.126257 8.219474 3.376081 2.696806 3.978409 2.155705 4.217814 2.754071 1.090931 6.631515 5.533166 4.251695 5.128303 6.592352 5.565379 8.027592 6.322899 5.423092 7.520012 6.787085 7.729371 2.501338 1.778275 0.000000 5.231493 6.731338 2.702710 3.957047 4.416841 2.157278 3.099272 3.472414 1.091552 5.287134 4.357574 2.984704 5.766746 5.162193 4.181403 6.685416 6.710739 6.426063 8.036430 7.803300 8.525914 2.520385 1.776413 1.774966 0.000000 2.988374 7.399677 2.021214 3.146522 1.014372 2.477926 3.119574 1.999225 3.630388 4.891542 3.531050 4.302719 2.066677 5.677055 5.456533 5.802658 2.508878 3.352669 3.896082 4.480205 4.708562 3.169498 3.564449 4.307138 4.330522 0.000000 4.866608 4.846537 2.727812 4.739114 4.857876 2.640522 2.157928 4.088838 2.983697 3.919259 3.402226 1.080862 6.235765 3.377241 2.137663 5.422661 6.997139 7.073442 8.359667 8.424325 9.004290 2.137989 3.867120 3.541538 2.431429 4.571916 0.000000 5.612641 2.828639 4.574271 7.104943 6.889610 4.964384 3.388624 6.362307 5.337575 3.423449 3.848638 2.145124 8.214929 2.145745 1.082427 4.673855 8.719317 9.200576 10.067631 10.485853 10.887920 4.448337 6.089656 5.947416 4.595440 6.385432 2.456487 0.000000 3.886875 2.937968 5.570101 9.074609 7.589239 6.890082 4.482430 7.903330 7.487276 2.144535 3.272054 4.822229 8.582991 2.828076 4.145319 1.093610 8.333213 9.942272 9.491794 10.923315 10.735121 7.033173 7.601844 8.515167 7.033352 6.628672 5.876658 4.880298 0.000000 3.876822 2.941187 5.571915 8.821335 7.282574 6.830014 4.481568 7.678467 7.737185 2.145299 3.269884 4.825325 8.161785 2.830292 4.148078 1.093544 7.839001 9.502063 8.926765 10.408409 10.164565 6.802371 7.992021 8.697327 7.421298 6.362323 5.885135 4.885613 1.760388 0.000000 2.591305 4.136851 4.906296 8.245532 6.464916 6.309806 4.097620 7.033246 7.131283 2.164221 2.693153 4.875762 7.272413 3.440066 4.611514 1.086888 6.836242 8.663177 7.906688 9.520547 9.200080 6.563370 7.155795 8.166926 6.932598 5.468921 5.942718 5.555972 1.766807 1.767110 0.000000 3.589553 8.642927 4.137468 4.815480 2.592694 4.723436 4.961831 3.937935 5.840077 6.012344 4.832960 6.239068 2.156500 7.075620 7.186101 6.455854 1.085488 3.404737 2.150128 3.863546 3.400354 5.313729 5.613065 6.463434 6.558365 2.257699 6.672958 8.181280 7.357604 6.878130 5.810643 0.000000 6.708524 10.700083 5.086372 2.286030 2.739462 4.331056 6.326912 2.808035 4.981310 8.449910 7.120893 7.081286 2.155896 8.978000 8.394292 9.471964 3.403288 1.078747 3.875057 2.151784 3.404124 4.728569 4.948857 4.812554 6.045534 3.733326 6.829256 9.082925 10.320722 9.933318 9.173818 4.299443 0.000000 5.898258 10.944749 6.544950 6.365793 4.537885 6.926544 7.414406 5.828444 7.979049 8.351933 7.251527 8.659219 3.401656 9.450669 9.598629 8.612002 2.141929 3.880754 1.084468 3.393221 2.156824 7.474874 7.677679 8.437755 8.814810 4.565639 9.036006 10.576310 9.523919 8.921920 7.854655 2.466343 4.959494 0.000000 8.172848 12.625361 7.176006 4.743689 4.615481 6.659004 8.382719 5.126320 7.369209 10.240204 8.933585 9.277849 3.391894 10.940817 10.526886 11.047536 3.862718 2.140918 3.391970 1.084682 2.151595 7.064315 7.202468 7.247253 8.435700 5.440860 9.145836 11.281634 11.955157 11.436298 10.580204 4.948199 2.463582 4.294650 0.000000 7.877274 12.753590 7.767354 6.353640 5.297878 7.699393 8.840518 6.290584 8.607415 10.223664 9.009634 9.947754 3.888098 11.161874 11.053030 10.713149 3.400027 3.409901 2.157429 2.155521 1.084094 8.185648 8.333305 8.767923 9.599482 5.771687 10.079905 11.937799 11.643379 11.034365 10.058244 4.296858 4.298035 2.490985 2.484546 0.000000 C16H15Cl2NO2 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.846,-1.8451,1.0386;5.7701,-.2971,-.8555;.161,.8601,.5622;-2.7875,2.6025,-.389;-2.3191,.3929,.0442;-.5409,2.0639,.2;1.4585,.6593,.208;-2.0083,1.7045,-.0751;-.4255,3.1029,1.3081;3.2848,-.9896,.0872;1.9642,-.6403,.3951;2.3012,1.6448,-.3007;-3.5508,-.2646,-.1669;4.0865,.0414,-.4297;3.6165,1.3304,-.6238;3.8432,-2.3726,.2811;-3.5393,-1.6655,-.0871;-4.7531,.402,-.4359;-4.711,-2.3893,-.2752;-5.9202,-.3386,-.6239;-5.9112,-1.7298,-.5462;-.1546,2.4502,-.7473;-.8373,2.705,2.2389;-.9747,4.0044,1.0327;.622,3.3638,1.4695;-1.5383,-.2023,.2993;1.951,2.6578,-.4402;4.2713,2.0963,-1.0192;4.6999,-2.344,.9601;4.1986,-2.7764,-.671;3.1078,-3.0606,.6899;-2.6079,-2.1825,.1214;-4.7755,1.4789,-.4959;-4.6843,-3.4715,-.2103;-6.846,.1869,-.8321;-6.8252,-2.2937,-.6941; 0.5267833 0.1182990 0.1015964 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= 568 RedAO= T EigKep= 1.05D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 6.39D-07 NBFU= 566 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= 573 573 573 573 573 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1744.68407432504 -1744.68407433 1 1.738945371768e+03 -7.787489770132e+03 2.463027930539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323915834 LenY= 11323568324 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. PT282.400S 2024-09-12T10:25:26.000 -101.56396 -101.55939 -19.17453 -19.10885 -14.36178 -10.29249 -10.26186 -10.25220 -10.24789 -10.24164 -10.22940 -10.21551 -10.19470 -10.19061 -10.17996 -10.17907 -10.17793 -10.17545 -10.17370 -10.17099 -10.16727 -9.47867 -9.47400 -7.24322 -7.23846 -7.23361 -7.23307 -7.22894 -7.22853 -1.09522 -1.05729 -0.95590 -0.91421 -0.87911 -0.85804 -0.83525 -0.80098 -0.78325 -0.75550 -0.75287 -0.73147 -0.70286 -0.67393 -0.64009 -0.62451 -0.61421 -0.60325 -0.57228 -0.55538 -0.54831 -0.52507 -0.50268 -0.49569 -0.49042 -0.46786 -0.45824 -0.45528 -0.44633 -0.44229 -0.43772 -0.43369 -0.42996 -0.42368 -0.41837 -0.40380 -0.39814 -0.39672 -0.38393 -0.37941 -0.37709 -0.37041 -0.36819 -0.35315 -0.35169 -0.34765 -0.32749 -0.32315 -0.31924 -0.31737 -0.27781 -0.26326 -0.26187 -0.23735 -0.23446 -0.03367 -0.03087 -0.02153 -0.01995 -0.01484 0.00418 0.00912 0.01765 0.02068 0.02673 0.02970 0.03167 0.03603 0.03992 0.04254 0.04972 0.05149 0.05460 0.05821 0.06302 0.06743 0.06948 0.07317 0.07408 0.07802 0.08223 0.08271 0.08908 0.09179 0.09361 0.09722 0.10181 0.10426 0.11402 0.11544 0.11578 0.12073 0.12627 0.12774 0.13293 0.13439 0.13512 0.13815 0.14576 0.14721 0.15113 0.15631 0.15943 0.16054 0.16499 0.16782 0.16975 0.17230 0.17550 0.17725 0.18426 0.18636 0.18987 0.19138 0.19278 0.19528 0.19728 0.20112 0.20603 0.20676 0.20936 0.21198 0.21707 0.22062 0.22198 0.22266 0.22722 0.23025 0.23301 0.23734 0.23944 0.24249 0.24558 0.24968 0.25206 0.25243 0.25619 0.25825 0.26242 0.26537 0.26647 0.27226 0.27668 0.28002 0.28286 0.28635 0.29107 0.29372 0.29421 0.29836 0.30248 0.30447 0.30759 0.31013 0.31568 0.31868 0.32117 0.32530 0.32610 0.33432 0.33543 0.34277 0.35022 0.35677 0.36224 0.36341 0.37746 0.38605 0.39337 0.39517 0.40462 0.41232 0.41410 0.42562 0.43102 0.43963 0.44539 0.45819 0.46460 0.46843 0.47107 0.48276 0.48408 0.49547 0.50758 0.51108 0.51770 0.52017 0.52204 0.52482 0.53359 0.53958 0.54490 0.54879 0.55158 0.55307 0.56721 0.57155 0.57813 0.58084 0.58867 0.59575 0.59815 0.60429 0.61049 0.61507 0.61761 0.62306 0.62537 0.63311 0.64008 0.64621 0.65385 0.65764 0.66191 0.66745 0.67477 0.67658 0.68470 0.68673 0.69556 0.70103 0.70701 0.71322 0.71620 0.71936 0.72551 0.72951 0.73850 0.74557 0.74692 0.75466 0.76377 0.77643 0.79363 0.79756 0.80270 0.81851 0.82981 0.83241 0.83564 0.84803 0.85107 0.85642 0.85785 0.86430 0.86867 0.87060 0.87769 0.87951 0.88178 0.88988 0.89719 0.90422 0.90605 0.91879 0.92072 0.93056 0.93491 0.94196 0.95643 0.95934 0.96450 0.96535 0.97555 0.98564 1.00195 1.00614 1.01800 1.01806 1.03020 1.03414 1.03647 1.04596 1.06930 1.07890 1.08286 1.08345 1.10449 1.10620 1.13388 1.14305 1.15287 1.16097 1.16548 1.18138 1.18845 1.22171 1.23577 1.23871 1.24606 1.25746 1.26910 1.27259 1.28372 1.29105 1.31192 1.31636 1.32940 1.34593 1.35329 1.36092 1.37440 1.39790 1.42627 1.44627 1.46302 1.47065 1.48002 1.48832 1.50315 1.50556 1.51552 1.52094 1.53592 1.55276 1.55991 1.56129 1.56664 1.56837 1.57129 1.57191 1.57900 1.58698 1.60125 1.60414 1.61150 1.62780 1.63857 1.64905 1.64994 1.65386 1.66862 1.67018 1.68411 1.70991 1.72043 1.72139 1.73591 1.74360 1.74769 1.75597 1.77166 1.78134 1.78324 1.78683 1.82282 1.84222 1.84658 1.86069 1.86815 1.87421 1.88318 1.89727 1.90070 1.90196 1.91299 1.92517 1.93019 1.95075 1.95595 1.96531 1.96984 1.97698 1.98054 1.98821 1.99570 2.01657 2.02246 2.03446 2.05449 2.05887 2.08187 2.09031 2.10071 2.11277 2.14061 2.15329 2.17499 2.17942 2.19611 2.22809 2.23886 2.24506 2.25846 2.27224 2.28285 2.29294 2.30593 2.32020 2.34642 2.36479 2.37094 2.38276 2.39649 2.40076 2.42070 2.42662 2.43996 2.44614 2.46183 2.46946 2.49359 2.49589 2.50990 2.52830 2.54037 2.55388 2.57499 2.57751 2.59045 2.59280 2.60363 2.63330 2.63509 2.64103 2.65610 2.66457 2.66972 2.68434 2.68956 2.69603 2.71593 2.72594 2.73378 2.74933 2.75083 2.75950 2.76987 2.77729 2.78649 2.78946 2.79184 2.80638 2.81791 2.81877 2.82130 2.83326 2.83993 2.85243 2.87712 2.87974 2.89471 2.90353 2.92740 2.93752 2.94080 2.94797 2.95568 2.96957 3.02259 3.06992 3.07071 3.07826 3.08927 3.11219 3.12993 3.14557 3.17446 3.17911 3.20264 3.22359 3.25962 3.27719 3.32449 3.34194 3.35309 3.36780 3.37921 3.39394 3.43196 3.45477 3.49239 3.51906 3.54362 3.60158 3.62471 3.63180 3.66977 3.78586 3.79944 3.82496 3.82578 3.84900 3.89959 3.91199 3.93213 3.98687 3.99883 4.03212 4.05265 4.09942 4.16023 4.16551 4.19416 4.21496 4.26368 4.34310 4.83251 4.84958 4.85082 5.06148 5.07190 5.12732 5.28477 5.43879 5.73904 5.90057 9.79138 9.83604 23.47285 23.62131 23.81329 23.86659 23.88660 23.90412 23.95002 23.95137 23.96066 23.98151 24.01998 24.03820 24.06560 24.09959 24.15213 24.19414 25.83544 25.93010 26.15610 26.35121 26.62315 26.73948 35.64093 49.96118 50.02616 215.78622 215.83834 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 Cl Cl O O 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 0.397207 0.386718 0.005905 -0.453062 -0.128376 -0.703958 -0.715585 0.599046 -0.411506 0.237992 0.381730 -0.325272 0.045896 0.265707 -0.665260 -0.936268 -0.291184 0.801527 -0.615516 -0.619684 -0.130164 0.219173 0.182442 0.186052 0.179230 0.349226 0.184113 0.183673 0.195499 0.194535 0.170059 0.172823 0.176275 0.161118 0.161471 0.158413 -0.00000 2.1610 -1.0389 0.5509 2.4602 -146.7431 -129.9130 -142.7019 15.0328 -0.2457 1.3122 -6.9571 9.8730 -2.9159 15.0328 -0.2457 1.3122 -79.2773 -22.3310 10.1362 44.8745 -51.8619 0.0650 17.3280 8.1771 7.8837 -14.6084 -10597.0951 -2295.9709 -500.9933 131.8212 169.3351 153.6181 9.9888 -34.0464 -5.7933 -2100.1461 -1991.9964 -480.8418 -5.6222 -37.5252 -34.9225 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction clomeprop CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1744.6840743 RMSD=7.551e-09 Dipole=-0.8936067,0.0357044,0.3701918 Quadrupole=-7.4658068,3.0992368,4.36657,5.7571573,7.6350652,5.9094698 PG=C01 [X(C16H15Cl2N1O2)] 0 -0.9765660828 0.2447685982 2.0281730524 0 -5.6665889912 0.5155349812 -0.8285684839 0 0.0091752298 -1.0101171749 -0.3100897005 0 3.1474102659 -1.1772762672 -1.9707431248 0 2.4320715926 -0.1819653136 -0.0247459161 0 0.8451424818 -1.429190931 -1.4048859761 0 -1.2959742216 -0.6778218475 -0.498465679 0 2.2690491712 -0.912804647 -1.1519388422 0 0.8244603173 -2.9461963462 -1.5419011145 0 -3.2894592762 0.3346659404 0.5357962059 0 -1.9442387666 -0.0516017586 0.5819024393 0 -2.0163130766 -0.9302176114 -1.6635470658 0 3.5878056974 0.4550996399 0.4773830755 0 -3.9639338889 0.0628350366 -0.6658721041 0 -3.3521880172 -0.5532995329 -1.74577792 0 -3.9994001752 1.0040489974 1.6803256272 0 3.4215218156 1.2545617426 1.6185508001 0 4.8605715839 0.320501803 -0.0920860924 0 4.5100231604 1.9111841848 2.1808577463 0 5.9427357409 0.9871691306 0.4829466168 0 5.7799262777 1.7824873649 1.6154114796 0 0.520517421 -0.943270088 -2.3292716715 0 1.1734158996 -3.4106097979 -0.6162038799 0 1.4739471346 -3.2555399032 -2.3620259082 0 -0.1908830765 -3.2901366587 -1.7474942087 0 1.5862860086 -0.0578721717 0.5213295194 0 -1.5548186122 -1.4256950955 -2.5060354439 0 -3.9119141479 -0.7494260567 -2.6512555164 0 -4.8599203734 0.4066778288 1.9943895962 0 -4.3797746905 1.9819717218 1.3723974539 0 -3.3513004723 1.1460387818 2.5412149087 0 2.4354773722 1.3591392746 2.0602111976 0 5.0018977477 -0.2943945875 -0.9670853537 0 4.3637108627 2.5252864387 3.0626412282 0 6.9240725187 0.8768637125 0.0342302023 0 6.6291421376 2.2951468003 2.0527586642 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl2NO2)] 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9766,.2448,2.0282;-5.6666,.5155,-.8286;.0092,-1.0101,-.3101;3.1474,-1.1773,-1.9707;2.4321,-.182,-.0247;.8451,-1.4292,-1.4049;-1.296,-.6778,-.4985;2.269,-.9128,-1.1519;.8245,-2.9462,-1.5419;-3.2895,.3347,.5358;-1.9442,-.0516,.5819;-2.0163,-.9302,-1.6635;3.5878,.4551,.4774;-3.9639,.0628,-.6659;-3.3522,-.5533,-1.7458;-3.9994,1.004,1.6803;3.4215,1.2546,1.6186;4.8606,.3205,-.0921;4.51,1.9112,2.1809;5.9427,.9872,.4829;5.7799,1.7825,1.6154;.5205,-.9433,-2.3293;1.1734,-3.4106,-.6162;1.4739,-3.2555,-2.362;-.1909,-3.2901,-1.7475;1.5863,-.0579,.5213;-1.5548,-1.4257,-2.506;-3.9119,-.7494,-2.6513;-4.8599,.4067,1.9944;-4.3798,1.982,1.3724;-3.3513,1.146,2.5412;2.4355,1.3591,2.0602;5.0019,-.2944,-.9671;4.3637,2.5253,3.0626;6.9241,.8769,.0342;6.6291,2.2951,2.0528; 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 clomeprop CONF5 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 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 589 A 568 A 568 910 589 84 84 1840.8721720633 36 36 36 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 -0.0379565630 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.498236 0.000000 2.830883 5.900062 0.000000 5.917831 9.047472 3.554466 0.000000 4.001923 8.168289 2.576370 2.299839 0.000000 4.231626 6.820319 1.439807 2.384133 2.445139 0.000000 2.708708 4.542614 1.359897 4.707518 3.790595 2.443468 0.000000 4.689041 8.069639 2.413547 1.229595 1.353243 1.535626 3.632029 0.000000 5.115797 7.390950 2.435252 2.951115 3.539371 1.523321 3.275748 2.524597 0.000000 2.754042 2.746807 3.661278 7.071209 5.772091 4.896159 2.463496 5.941519 5.657315 0.000000 1.765198 4.020816 2.351644 5.805862 4.420080 3.691304 1.406980 4.636774 4.533753 1.400338 0.000000 4.011292 4.013964 2.437383 5.178749 4.799341 2.916129 1.392841 4.315829 3.485536 2.838652 2.412303 0.000000 4.825213 9.346282 3.946336 2.975218 1.411987 3.823047 5.107553 2.502992 4.825184 6.878567 5.556185 6.157015 0.000000 4.026828 1.769305 4.130787 7.335651 6.432718 5.089155 2.773915 6.327575 5.722798 1.404569 2.376806 2.403068 7.647854 0.000000 4.530254 2.709268 3.683564 6.533356 6.046280 4.301276 2.408175 5.663938 4.817874 2.449081 2.766246 1.390464 7.356822 1.385659 0.000000 3.136085 3.051674 4.907881 8.316573 6.758530 6.237690 3.858022 7.140694 7.018320 1.504007 2.558246 4.342293 7.701565 2.528198 3.818691 0.000000 4.531076 9.440779 4.526868 4.344192 2.396465 4.793895 5.520021 3.701524 5.863408 6.859725 5.618905 6.716805 1.403230 7.822005 7.776260 7.425406 0.000000 6.210750 10.554693 5.035287 2.950866 2.480851 4.572586 6.250188 3.059464 5.391055 8.174194 6.848224 7.164170 1.400837 8.846893 8.423043 9.061334 2.422728 0.000000 5.736106 10.703640 5.915780 5.350803 3.682913 6.119397 6.898647 4.909624 7.143980 8.125489 6.933014 8.089875 2.423323 9.128429 9.127240 8.572264 1.390028 2.796324 0.000000 7.128508 11.692687 6.310721 4.303401 3.734888 5.948795 7.492282 4.447328 6.765214 9.255376 7.955703 8.463466 2.414296 10.015802 9.681728 10.013994 2.778060 1.395058 2.406111 0.000000 6.941552 11.772889 6.693860 5.343299 4.213944 6.617338 7.783956 5.220066 7.542262 9.247460 8.005920 8.882099 2.804008 10.154027 10.007448 9.810474 2.416772 2.428613 1.396047 1.393382 0.000000 4.758153 6.531501 2.083995 2.661554 3.089411 1.093613 2.592673 2.108176 2.173487 4.935348 3.917273 2.622760 4.386457 4.887683 3.935783 6.348116 5.369506 5.043629 6.663733 6.405905 7.116998 0.000000 4.997694 7.889574 2.685429 3.274020 3.515421 2.157731 3.685089 2.779650 1.092870 5.938977 4.736894 4.174164 4.687101 6.201584 5.470032 7.177833 5.640207 5.271718 6.875899 6.579894 7.291660 3.073864 0.000000 6.126257 8.219474 3.376081 2.696806 3.978409 2.155705 4.217814 2.754071 1.090931 6.631515 5.533166 4.251695 5.128303 6.592352 5.565379 8.027592 6.322899 5.423092 7.520012 6.787085 7.729371 2.501338 1.778275 0.000000 5.231493 6.731338 2.702710 3.957047 4.416841 2.157278 3.099272 3.472414 1.091552 5.287134 4.357574 2.984704 5.766746 5.162193 4.181403 6.685416 6.710739 6.426063 8.036430 7.803300 8.525914 2.520385 1.776413 1.774966 0.000000 2.988374 7.399677 2.021214 3.146522 1.014372 2.477926 3.119574 1.999225 3.630388 4.891542 3.531050 4.302719 2.066677 5.677055 5.456533 5.802658 2.508878 3.352669 3.896082 4.480205 4.708562 3.169498 3.564449 4.307138 4.330522 0.000000 4.866608 4.846537 2.727812 4.739114 4.857876 2.640522 2.157928 4.088838 2.983697 3.919259 3.402226 1.080862 6.235765 3.377241 2.137663 5.422661 6.997139 7.073442 8.359667 8.424325 9.004290 2.137989 3.867120 3.541538 2.431429 4.571916 0.000000 5.612641 2.828639 4.574271 7.104943 6.889610 4.964384 3.388624 6.362307 5.337575 3.423449 3.848638 2.145124 8.214929 2.145745 1.082427 4.673855 8.719317 9.200576 10.067631 10.485853 10.887920 4.448337 6.089656 5.947416 4.595440 6.385432 2.456487 0.000000 3.886875 2.937968 5.570101 9.074609 7.589239 6.890082 4.482430 7.903330 7.487276 2.144535 3.272054 4.822229 8.582991 2.828076 4.145319 1.093610 8.333213 9.942272 9.491794 10.923315 10.735121 7.033173 7.601844 8.515167 7.033352 6.628672 5.876658 4.880298 0.000000 3.876822 2.941187 5.571915 8.821335 7.282574 6.830014 4.481568 7.678467 7.737185 2.145299 3.269884 4.825325 8.161785 2.830292 4.148078 1.093544 7.839001 9.502063 8.926765 10.408409 10.164565 6.802371 7.992021 8.697327 7.421298 6.362323 5.885135 4.885613 1.760388 0.000000 2.591305 4.136851 4.906296 8.245532 6.464916 6.309806 4.097620 7.033246 7.131283 2.164221 2.693153 4.875762 7.272413 3.440066 4.611514 1.086888 6.836242 8.663177 7.906688 9.520547 9.200080 6.563370 7.155795 8.166926 6.932598 5.468921 5.942718 5.555972 1.766807 1.767110 0.000000 3.589553 8.642927 4.137468 4.815480 2.592694 4.723436 4.961831 3.937935 5.840077 6.012344 4.832960 6.239068 2.156500 7.075620 7.186101 6.455854 1.085488 3.404737 2.150128 3.863546 3.400354 5.313729 5.613065 6.463434 6.558365 2.257699 6.672958 8.181280 7.357604 6.878130 5.810643 0.000000 6.708524 10.700083 5.086372 2.286030 2.739462 4.331056 6.326912 2.808035 4.981310 8.449910 7.120893 7.081286 2.155896 8.978000 8.394292 9.471964 3.403288 1.078747 3.875057 2.151784 3.404124 4.728569 4.948857 4.812554 6.045534 3.733326 6.829256 9.082925 10.320722 9.933318 9.173818 4.299443 0.000000 5.898258 10.944749 6.544950 6.365793 4.537885 6.926544 7.414406 5.828444 7.979049 8.351933 7.251527 8.659219 3.401656 9.450669 9.598629 8.612002 2.141929 3.880754 1.084468 3.393221 2.156824 7.474874 7.677679 8.437755 8.814810 4.565639 9.036006 10.576310 9.523919 8.921920 7.854655 2.466343 4.959494 0.000000 8.172848 12.625361 7.176006 4.743689 4.615481 6.659004 8.382719 5.126320 7.369209 10.240204 8.933585 9.277849 3.391894 10.940817 10.526886 11.047536 3.862718 2.140918 3.391970 1.084682 2.151595 7.064315 7.202468 7.247253 8.435700 5.440860 9.145836 11.281634 11.955157 11.436298 10.580204 4.948199 2.463582 4.294650 0.000000 7.877274 12.753590 7.767354 6.353640 5.297878 7.699393 8.840518 6.290584 8.607415 10.223664 9.009634 9.947754 3.888098 11.161874 11.053030 10.713149 3.400027 3.409901 2.157429 2.155521 1.084094 8.185648 8.333305 8.767923 9.599482 5.771687 10.079905 11.937799 11.643379 11.034365 10.058244 4.296858 4.298035 2.490985 2.484546 0.000000 C16H15Cl2NO2 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.846,-1.8451,1.0386;5.7701,-.2971,-.8555;.161,.8601,.5622;-2.7875,2.6025,-.389;-2.3191,.3929,.0442;-.5409,2.0639,.2;1.4585,.6593,.208;-2.0083,1.7045,-.0751;-.4255,3.1029,1.3081;3.2848,-.9896,.0872;1.9642,-.6403,.3951;2.3012,1.6448,-.3007;-3.5508,-.2646,-.1669;4.0865,.0414,-.4297;3.6165,1.3304,-.6238;3.8432,-2.3726,.2811;-3.5393,-1.6655,-.0871;-4.7531,.402,-.4359;-4.711,-2.3893,-.2752;-5.9202,-.3386,-.6239;-5.9112,-1.7298,-.5462;-.1546,2.4502,-.7473;-.8373,2.705,2.2389;-.9747,4.0044,1.0327;.622,3.3638,1.4695;-1.5383,-.2023,.2993;1.951,2.6578,-.4402;4.2713,2.0963,-1.0192;4.6999,-2.344,.9601;4.1986,-2.7764,-.671;3.1078,-3.0606,.6899;-2.6079,-2.1825,.1214;-4.7755,1.4789,-.4959;-4.6843,-3.4715,-.2103;-6.846,.1869,-.8321;-6.8252,-2.2937,-.6941; 0.5267833 0.1182990 0.1015964 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= 568 RedAO= T EigKep= 1.05D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 6.39D-07 NBFU= 566 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= 573 573 573 573 573 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1744.68407432504 -1744.68407433 1 1.738945371768e+03 -7.787489770132e+03 2.463027930539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323915834 LenY= 11323568324 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 4.7621 260.35 0.0285 0.000 82 87 0.27077 83 85 0.31576 83 86 0.32566 84 85 0.35051 84 86 0.28088 -1744.50906894 2 Singlet-A 4.9309 251.44 0.0982 0.000 80 85 -0.16784 80 86 0.10843 83 85 0.20192 83 86 -0.28019 84 85 0.42393 84 86 -0.37315 3 Singlet-A 4.9436 250.80 0.0257 0.000 81 85 -0.29684 81 86 0.21407 83 88 -0.31285 84 88 0.48549 4 Singlet-A 5.0262 246.68 0.4196 0.000 83 85 0.52303 83 86 -0.19168 84 85 -0.37072 5 Singlet-A 5.1141 242.44 0.0002 0.000 83 88 -0.10709 83 89 0.49874 84 89 0.45537 6 Singlet-A 5.1271 241.82 0.0644 0.000 83 85 -0.11170 83 86 -0.46665 84 85 0.16099 84 86 0.48662 7 Singlet-A 5.3491 231.78 0.0656 0.000 82 85 -0.13468 82 86 -0.13239 83 85 0.10017 84 87 0.65620 8 Singlet-A 5.3964 229.75 0.0225 0.000 80 85 0.33605 80 86 -0.22911 82 85 -0.13720 83 85 0.15217 83 87 0.46283 84 87 -0.16240 9 Singlet-A 5.4210 228.71 0.0421 0.000 80 85 -0.35914 80 86 0.22346 82 86 -0.15315 83 86 0.11387 83 87 0.45050 83 88 -0.11177 84 86 0.12053 84 88 -0.11790 10 Singlet-A 5.4716 226.59 0.0015 0.000 80 85 -0.14847 83 88 0.54396 84 88 0.37412 84 89 0.12573 PT13240.600S 2024-09-12T10:54:11.000 -101.56396 -101.55939 -19.17453 -19.10885 -14.36178 -10.29249 -10.26186 -10.25220 -10.24789 -10.24164 -10.22940 -10.21551 -10.19470 -10.19061 -10.17996 -10.17907 -10.17793 -10.17545 -10.17370 -10.17099 -10.16727 -9.47867 -9.47400 -7.24322 -7.23846 -7.23361 -7.23307 -7.22894 -7.22853 -1.09522 -1.05729 -0.95590 -0.91421 -0.87911 -0.85804 -0.83525 -0.80098 -0.78325 -0.75550 -0.75287 -0.73147 -0.70286 -0.67393 -0.64009 -0.62451 -0.61421 -0.60325 -0.57228 -0.55538 -0.54831 -0.52507 -0.50268 -0.49569 -0.49042 -0.46786 -0.45824 -0.45528 -0.44633 -0.44229 -0.43772 -0.43369 -0.42996 -0.42368 -0.41837 -0.40380 -0.39814 -0.39672 -0.38393 -0.37941 -0.37709 -0.37041 -0.36819 -0.35315 -0.35169 -0.34765 -0.32749 -0.32315 -0.31924 -0.31737 -0.27781 -0.26326 -0.26187 -0.23735 -0.23446 -0.03367 -0.03087 -0.02153 -0.01995 -0.01484 0.00418 0.00912 0.01765 0.02068 0.02673 0.02970 0.03167 0.03603 0.03992 0.04254 0.04972 0.05149 0.05460 0.05821 0.06302 0.06743 0.06948 0.07317 0.07408 0.07802 0.08223 0.08271 0.08908 0.09179 0.09361 0.09722 0.10181 0.10426 0.11402 0.11544 0.11578 0.12073 0.12627 0.12774 0.13293 0.13439 0.13512 0.13815 0.14576 0.14721 0.15113 0.15631 0.15943 0.16054 0.16499 0.16782 0.16975 0.17230 0.17550 0.17725 0.18426 0.18636 0.18987 0.19138 0.19278 0.19528 0.19728 0.20112 0.20603 0.20676 0.20936 0.21198 0.21707 0.22062 0.22198 0.22266 0.22722 0.23025 0.23301 0.23734 0.23944 0.24249 0.24558 0.24968 0.25206 0.25243 0.25619 0.25825 0.26242 0.26537 0.26647 0.27226 0.27668 0.28002 0.28286 0.28635 0.29107 0.29372 0.29421 0.29836 0.30248 0.30447 0.30759 0.31013 0.31568 0.31868 0.32117 0.32530 0.32610 0.33432 0.33543 0.34277 0.35022 0.35677 0.36224 0.36341 0.37746 0.38605 0.39337 0.39517 0.40462 0.41232 0.41410 0.42562 0.43102 0.43963 0.44539 0.45819 0.46460 0.46843 0.47107 0.48276 0.48408 0.49547 0.50758 0.51108 0.51770 0.52017 0.52204 0.52482 0.53359 0.53958 0.54490 0.54879 0.55158 0.55307 0.56721 0.57155 0.57813 0.58084 0.58867 0.59575 0.59815 0.60429 0.61049 0.61507 0.61761 0.62306 0.62537 0.63311 0.64008 0.64621 0.65385 0.65764 0.66191 0.66745 0.67477 0.67658 0.68470 0.68673 0.69556 0.70103 0.70701 0.71322 0.71620 0.71936 0.72551 0.72951 0.73850 0.74557 0.74692 0.75466 0.76377 0.77643 0.79363 0.79756 0.80270 0.81851 0.82981 0.83241 0.83564 0.84803 0.85107 0.85642 0.85785 0.86430 0.86867 0.87060 0.87769 0.87951 0.88178 0.88988 0.89719 0.90422 0.90605 0.91879 0.92072 0.93056 0.93491 0.94196 0.95643 0.95934 0.96450 0.96535 0.97555 0.98564 1.00195 1.00614 1.01800 1.01806 1.03020 1.03414 1.03647 1.04596 1.06930 1.07890 1.08286 1.08345 1.10449 1.10620 1.13388 1.14305 1.15287 1.16097 1.16548 1.18138 1.18845 1.22171 1.23577 1.23871 1.24606 1.25746 1.26910 1.27259 1.28372 1.29105 1.31192 1.31636 1.32940 1.34593 1.35329 1.36092 1.37440 1.39790 1.42627 1.44627 1.46302 1.47065 1.48002 1.48832 1.50315 1.50556 1.51552 1.52094 1.53592 1.55276 1.55991 1.56129 1.56664 1.56837 1.57129 1.57191 1.57900 1.58698 1.60125 1.60414 1.61150 1.62780 1.63857 1.64905 1.64994 1.65386 1.66862 1.67018 1.68411 1.70991 1.72043 1.72139 1.73591 1.74360 1.74769 1.75597 1.77166 1.78134 1.78324 1.78683 1.82282 1.84222 1.84658 1.86069 1.86815 1.87421 1.88318 1.89727 1.90070 1.90196 1.91299 1.92517 1.93019 1.95075 1.95595 1.96531 1.96984 1.97698 1.98054 1.98821 1.99570 2.01657 2.02246 2.03446 2.05449 2.05887 2.08187 2.09031 2.10071 2.11277 2.14061 2.15329 2.17499 2.17942 2.19611 2.22809 2.23886 2.24506 2.25846 2.27224 2.28285 2.29294 2.30593 2.32020 2.34642 2.36479 2.37094 2.38276 2.39649 2.40076 2.42070 2.42662 2.43996 2.44614 2.46183 2.46946 2.49359 2.49589 2.50990 2.52830 2.54037 2.55388 2.57499 2.57751 2.59045 2.59280 2.60363 2.63330 2.63509 2.64103 2.65610 2.66457 2.66972 2.68434 2.68956 2.69603 2.71593 2.72594 2.73378 2.74933 2.75083 2.75950 2.76987 2.77729 2.78649 2.78946 2.79184 2.80638 2.81791 2.81877 2.82130 2.83326 2.83993 2.85243 2.87712 2.87974 2.89471 2.90353 2.92740 2.93752 2.94080 2.94797 2.95568 2.96957 3.02259 3.06992 3.07071 3.07826 3.08927 3.11219 3.12993 3.14557 3.17446 3.17911 3.20264 3.22359 3.25962 3.27719 3.32449 3.34194 3.35309 3.36780 3.37921 3.39394 3.43196 3.45477 3.49239 3.51906 3.54362 3.60158 3.62471 3.63180 3.66977 3.78586 3.79944 3.82496 3.82578 3.84900 3.89959 3.91199 3.93213 3.98687 3.99883 4.03212 4.05265 4.09942 4.16023 4.16551 4.19416 4.21496 4.26368 4.34310 4.83251 4.84958 4.85082 5.06148 5.07190 5.12732 5.28477 5.43879 5.73904 5.90057 9.79138 9.83604 23.47285 23.62131 23.81329 23.86659 23.88660 23.90412 23.95002 23.95137 23.96066 23.98151 24.01998 24.03820 24.06560 24.09959 24.15213 24.19414 25.83544 25.93010 26.15610 26.35121 26.62315 26.73948 35.64093 49.96118 50.02616 215.78622 215.83834 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 Cl Cl O O 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 0.397207 0.386718 0.005905 -0.453062 -0.128376 -0.703958 -0.715585 0.599046 -0.411506 0.237992 0.381730 -0.325272 0.045896 0.265707 -0.665260 -0.936268 -0.291184 0.801527 -0.615516 -0.619684 -0.130164 0.219173 0.182442 0.186052 0.179230 0.349226 0.184113 0.183673 0.195499 0.194535 0.170059 0.172823 0.176275 0.161118 0.161471 0.158413 -0.00000 2.1610 -1.0389 0.5509 2.4602 -146.7431 -129.9130 -142.7019 15.0328 -0.2457 1.3122 -6.9571 9.8730 -2.9159 15.0328 -0.2457 1.3122 -79.2773 -22.3310 10.1362 44.8745 -51.8619 0.0650 17.3280 8.1771 7.8837 -14.6084 -10597.0951 -2295.9709 -500.9933 131.8212 169.3351 153.6181 9.9888 -34.0464 -5.7933 -2100.1461 -1991.9964 -480.8418 -5.6222 -37.5252 -34.9225 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum clomeprop CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1744.6840743 RMSD=8.820e-09 PG=C01 [X(C16H15Cl2N1O2)] 0 -0.9765660828 0.2447685982 2.0281730524 0 -5.6665889912 0.5155349812 -0.8285684839 0 0.0091752298 -1.0101171749 -0.3100897005 0 3.1474102659 -1.1772762672 -1.9707431248 0 2.4320715926 -0.1819653136 -0.0247459161 0 0.8451424818 -1.429190931 -1.4048859761 0 -1.2959742216 -0.6778218475 -0.498465679 0 2.2690491712 -0.912804647 -1.1519388422 0 0.8244603173 -2.9461963462 -1.5419011145 0 -3.2894592762 0.3346659404 0.5357962059 0 -1.9442387666 -0.0516017586 0.5819024393 0 -2.0163130766 -0.9302176114 -1.6635470658 0 3.5878056974 0.4550996399 0.4773830755 0 -3.9639338889 0.0628350366 -0.6658721041 0 -3.3521880172 -0.5532995329 -1.74577792 0 -3.9994001752 1.0040489974 1.6803256272 0 3.4215218156 1.2545617426 1.6185508001 0 4.8605715839 0.320501803 -0.0920860924 0 4.5100231604 1.9111841848 2.1808577463 0 5.9427357409 0.9871691306 0.4829466168 0 5.7799262777 1.7824873649 1.6154114796 0 0.520517421 -0.943270088 -2.3292716715 0 1.1734158996 -3.4106097979 -0.6162038799 0 1.4739471346 -3.2555399032 -2.3620259082 0 -0.1908830765 -3.2901366587 -1.7474942087 0 1.5862860086 -0.0578721717 0.5213295194 0 -1.5548186122 -1.4256950955 -2.5060354439 0 -3.9119141479 -0.7494260567 -2.6512555164 0 -4.8599203734 0.4066778288 1.9943895962 0 -4.3797746905 1.9819717218 1.3723974539 0 -3.3513004723 1.1460387818 2.5412149087 0 2.4354773722 1.3591392746 2.0602111976 0 5.0018977477 -0.2943945875 -0.9670853537 0 4.3637108627 2.5252864387 3.0626412282 0 6.9240725187 0.8768637125 0.0342302023 0 6.6291421376 2.2951468003 2.0527586642 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl2NO2)] 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9766,.2448,2.0282;-5.6666,.5155,-.8286;.0092,-1.0101,-.3101;3.1474,-1.1773,-1.9707;2.4321,-.182,-.0247;.8451,-1.4292,-1.4049;-1.296,-.6778,-.4985;2.269,-.9128,-1.1519;.8245,-2.9462,-1.5419;-3.2895,.3347,.5358;-1.9442,-.0516,.5819;-2.0163,-.9302,-1.6635;3.5878,.4551,.4774;-3.9639,.0628,-.6659;-3.3522,-.5533,-1.7458;-3.9994,1.004,1.6803;3.4215,1.2546,1.6186;4.8606,.3205,-.0921;4.51,1.9112,2.1809;5.9427,.9872,.4829;5.7799,1.7825,1.6154;.5205,-.9433,-2.3293;1.1734,-3.4106,-.6162;1.4739,-3.2555,-2.362;-.1909,-3.2901,-1.7475;1.5863,-.0579,.5213;-1.5548,-1.4257,-2.506;-3.9119,-.7494,-2.6513;-4.8599,.4067,1.9944;-4.3798,1.982,1.3724;-3.3513,1.146,2.5412;2.4355,1.3591,2.0602;5.0019,-.2944,-.9671;4.3637,2.5253,3.0626;6.9241,.8769,.0342;6.6291,2.2951,2.0528; 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 clomeprop CONF5 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 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 1096 A 970 A 970 1417 1096 84 84 1840.8721720633 36 36 36 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 -0.0379565630 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.498236 0.000000 2.830883 5.900062 0.000000 5.917831 9.047472 3.554466 0.000000 4.001923 8.168289 2.576370 2.299839 0.000000 4.231626 6.820319 1.439807 2.384133 2.445139 0.000000 2.708708 4.542614 1.359897 4.707518 3.790595 2.443468 0.000000 4.689041 8.069639 2.413547 1.229595 1.353243 1.535626 3.632029 0.000000 5.115797 7.390950 2.435252 2.951115 3.539371 1.523321 3.275748 2.524597 0.000000 2.754042 2.746807 3.661278 7.071209 5.772091 4.896159 2.463496 5.941519 5.657315 0.000000 1.765198 4.020816 2.351644 5.805862 4.420080 3.691304 1.406980 4.636774 4.533753 1.400338 0.000000 4.011292 4.013964 2.437383 5.178749 4.799341 2.916129 1.392841 4.315829 3.485536 2.838652 2.412303 0.000000 4.825213 9.346282 3.946336 2.975218 1.411987 3.823047 5.107553 2.502992 4.825184 6.878567 5.556185 6.157015 0.000000 4.026828 1.769305 4.130787 7.335651 6.432718 5.089155 2.773915 6.327575 5.722798 1.404569 2.376806 2.403068 7.647854 0.000000 4.530254 2.709268 3.683564 6.533356 6.046280 4.301276 2.408175 5.663938 4.817874 2.449081 2.766246 1.390464 7.356822 1.385659 0.000000 3.136085 3.051674 4.907881 8.316573 6.758530 6.237690 3.858022 7.140694 7.018320 1.504007 2.558246 4.342293 7.701565 2.528198 3.818691 0.000000 4.531076 9.440779 4.526868 4.344192 2.396465 4.793895 5.520021 3.701524 5.863408 6.859725 5.618905 6.716805 1.403230 7.822005 7.776260 7.425406 0.000000 6.210750 10.554693 5.035287 2.950866 2.480851 4.572586 6.250188 3.059464 5.391055 8.174194 6.848224 7.164170 1.400837 8.846893 8.423043 9.061334 2.422728 0.000000 5.736106 10.703640 5.915780 5.350803 3.682913 6.119397 6.898647 4.909624 7.143980 8.125489 6.933014 8.089875 2.423323 9.128429 9.127240 8.572264 1.390028 2.796324 0.000000 7.128508 11.692687 6.310721 4.303401 3.734888 5.948795 7.492282 4.447328 6.765214 9.255376 7.955703 8.463466 2.414296 10.015802 9.681728 10.013994 2.778060 1.395058 2.406111 0.000000 6.941552 11.772889 6.693860 5.343299 4.213944 6.617338 7.783956 5.220066 7.542262 9.247460 8.005920 8.882099 2.804008 10.154027 10.007448 9.810474 2.416772 2.428613 1.396047 1.393382 0.000000 4.758153 6.531501 2.083995 2.661554 3.089411 1.093613 2.592673 2.108176 2.173487 4.935348 3.917273 2.622760 4.386457 4.887683 3.935783 6.348116 5.369506 5.043629 6.663733 6.405905 7.116998 0.000000 4.997694 7.889574 2.685429 3.274020 3.515421 2.157731 3.685089 2.779650 1.092870 5.938977 4.736894 4.174164 4.687101 6.201584 5.470032 7.177833 5.640207 5.271718 6.875899 6.579894 7.291660 3.073864 0.000000 6.126257 8.219474 3.376081 2.696806 3.978409 2.155705 4.217814 2.754071 1.090931 6.631515 5.533166 4.251695 5.128303 6.592352 5.565379 8.027592 6.322899 5.423092 7.520012 6.787085 7.729371 2.501338 1.778275 0.000000 5.231493 6.731338 2.702710 3.957047 4.416841 2.157278 3.099272 3.472414 1.091552 5.287134 4.357574 2.984704 5.766746 5.162193 4.181403 6.685416 6.710739 6.426063 8.036430 7.803300 8.525914 2.520385 1.776413 1.774966 0.000000 2.988374 7.399677 2.021214 3.146522 1.014372 2.477926 3.119574 1.999225 3.630388 4.891542 3.531050 4.302719 2.066677 5.677055 5.456533 5.802658 2.508878 3.352669 3.896082 4.480205 4.708562 3.169498 3.564449 4.307138 4.330522 0.000000 4.866608 4.846537 2.727812 4.739114 4.857876 2.640522 2.157928 4.088838 2.983697 3.919259 3.402226 1.080862 6.235765 3.377241 2.137663 5.422661 6.997139 7.073442 8.359667 8.424325 9.004290 2.137989 3.867120 3.541538 2.431429 4.571916 0.000000 5.612641 2.828639 4.574271 7.104943 6.889610 4.964384 3.388624 6.362307 5.337575 3.423449 3.848638 2.145124 8.214929 2.145745 1.082427 4.673855 8.719317 9.200576 10.067631 10.485853 10.887920 4.448337 6.089656 5.947416 4.595440 6.385432 2.456487 0.000000 3.886875 2.937968 5.570101 9.074609 7.589239 6.890082 4.482430 7.903330 7.487276 2.144535 3.272054 4.822229 8.582991 2.828076 4.145319 1.093610 8.333213 9.942272 9.491794 10.923315 10.735121 7.033173 7.601844 8.515167 7.033352 6.628672 5.876658 4.880298 0.000000 3.876822 2.941187 5.571915 8.821335 7.282574 6.830014 4.481568 7.678467 7.737185 2.145299 3.269884 4.825325 8.161785 2.830292 4.148078 1.093544 7.839001 9.502063 8.926765 10.408409 10.164565 6.802371 7.992021 8.697327 7.421298 6.362323 5.885135 4.885613 1.760388 0.000000 2.591305 4.136851 4.906296 8.245532 6.464916 6.309806 4.097620 7.033246 7.131283 2.164221 2.693153 4.875762 7.272413 3.440066 4.611514 1.086888 6.836242 8.663177 7.906688 9.520547 9.200080 6.563370 7.155795 8.166926 6.932598 5.468921 5.942718 5.555972 1.766807 1.767110 0.000000 3.589553 8.642927 4.137468 4.815480 2.592694 4.723436 4.961831 3.937935 5.840077 6.012344 4.832960 6.239068 2.156500 7.075620 7.186101 6.455854 1.085488 3.404737 2.150128 3.863546 3.400354 5.313729 5.613065 6.463434 6.558365 2.257699 6.672958 8.181280 7.357604 6.878130 5.810643 0.000000 6.708524 10.700083 5.086372 2.286030 2.739462 4.331056 6.326912 2.808035 4.981310 8.449910 7.120893 7.081286 2.155896 8.978000 8.394292 9.471964 3.403288 1.078747 3.875057 2.151784 3.404124 4.728569 4.948857 4.812554 6.045534 3.733326 6.829256 9.082925 10.320722 9.933318 9.173818 4.299443 0.000000 5.898258 10.944749 6.544950 6.365793 4.537885 6.926544 7.414406 5.828444 7.979049 8.351933 7.251527 8.659219 3.401656 9.450669 9.598629 8.612002 2.141929 3.880754 1.084468 3.393221 2.156824 7.474874 7.677679 8.437755 8.814810 4.565639 9.036006 10.576310 9.523919 8.921920 7.854655 2.466343 4.959494 0.000000 8.172848 12.625361 7.176006 4.743689 4.615481 6.659004 8.382719 5.126320 7.369209 10.240204 8.933585 9.277849 3.391894 10.940817 10.526886 11.047536 3.862718 2.140918 3.391970 1.084682 2.151595 7.064315 7.202468 7.247253 8.435700 5.440860 9.145836 11.281634 11.955157 11.436298 10.580204 4.948199 2.463582 4.294650 0.000000 7.877274 12.753590 7.767354 6.353640 5.297878 7.699393 8.840518 6.290584 8.607415 10.223664 9.009634 9.947754 3.888098 11.161874 11.053030 10.713149 3.400027 3.409901 2.157429 2.155521 1.084094 8.185648 8.333305 8.767923 9.599482 5.771687 10.079905 11.937799 11.643379 11.034365 10.058244 4.296858 4.298035 2.490985 2.484546 0.000000 C16H15Cl2NO2 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.846,-1.8451,1.0386;5.7701,-.2971,-.8555;.161,.8601,.5622;-2.7875,2.6025,-.389;-2.3191,.3929,.0442;-.5409,2.0639,.2;1.4585,.6593,.208;-2.0083,1.7045,-.0751;-.4255,3.1029,1.3081;3.2848,-.9896,.0872;1.9642,-.6403,.3951;2.3012,1.6448,-.3007;-3.5508,-.2646,-.1669;4.0865,.0414,-.4297;3.6165,1.3304,-.6238;3.8432,-2.3726,.2811;-3.5393,-1.6655,-.0871;-4.7531,.402,-.4359;-4.711,-2.3893,-.2752;-5.9202,-.3386,-.6239;-5.9112,-1.7298,-.5462;-.1546,2.4502,-.7473;-.8373,2.705,2.2389;-.9747,4.0044,1.0327;.622,3.3638,1.4695;-1.5383,-.2023,.2993;1.951,2.6578,-.4402;4.2713,2.0963,-1.0192;4.6999,-2.344,.9601;4.1986,-2.7764,-.671;3.1078,-3.0606,.6899;-2.6079,-2.1825,.1214;-4.7755,1.4789,-.4959;-4.6843,-3.4715,-.2103;-6.846,.1869,-.8321;-6.8252,-2.2937,-.6941; 0.5267833 0.1182990 0.1015964 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= 970 RedAO= T EigKep= 1.10D-06 NBF= 970 NBsUse= 965 1.00D-06 EigRej= 9.81D-07 NBFU= 965 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= 1062 1062 1062 1062 1062 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1744.68859216196 -1744.75063627154 -0.062044109584 -1744.75059877415 0.000037497392 -1744.75097405294 -0.000375278783 -1744.75101425958 -0.000040206644 -1744.75101787186 -0.000003612281 -1744.75101825803 -0.000000386166 -1744.75101827764 -0.000000019617 -1744.75101828265 -0.000000005011 -1744.75101828314 -0.000000000489 -1744.75101828298 0.000000000167 -1744.75101828328 -0.000000000306 -1744.75101828 12 1.738658657785e+03 -7.787597149916e+03 2.463355080348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322199666 LenY= 11320997354 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. PT11364.100S 2024-09-12T11:18:07.000 -101.56189 -101.55714 -19.17379 -19.10748 -14.36021 -10.28930 -10.25934 -10.24985 -10.24565 -10.23941 -10.22762 -10.21371 -10.19279 -10.18858 -10.17853 -10.17775 -10.17663 -10.17407 -10.17237 -10.16929 -10.16575 -9.47663 -9.47183 -7.24046 -7.23558 -7.23197 -7.23141 -7.22716 -7.22674 -1.09179 -1.05338 -0.95344 -0.91092 -0.87566 -0.85615 -0.83254 -0.79869 -0.78116 -0.75391 -0.75118 -0.72939 -0.70099 -0.67228 -0.63799 -0.62278 -0.61209 -0.60141 -0.57053 -0.55361 -0.54609 -0.52308 -0.50044 -0.49404 -0.48882 -0.46669 -0.45672 -0.45344 -0.44537 -0.44079 -0.43620 -0.43210 -0.42910 -0.42239 -0.41670 -0.40275 -0.39683 -0.39589 -0.38252 -0.37835 -0.37638 -0.36975 -0.36699 -0.35183 -0.35047 -0.34696 -0.32627 -0.32264 -0.31809 -0.31682 -0.27674 -0.26308 -0.26109 -0.23672 -0.23392 -0.03398 -0.03116 -0.02228 -0.02046 -0.01563 0.00234 0.00802 0.01623 0.01898 0.02588 0.02750 0.03053 0.03381 0.03863 0.04128 0.04797 0.05006 0.05199 0.05688 0.06107 0.06585 0.06803 0.07156 0.07296 0.07668 0.08027 0.08143 0.08744 0.09045 0.09178 0.09610 0.09886 0.10264 0.11237 0.11354 0.11524 0.11760 0.12465 0.12616 0.13069 0.13208 0.13326 0.13633 0.14300 0.14529 0.14827 0.15196 0.15478 0.15664 0.16175 0.16411 0.16496 0.16653 0.16987 0.17177 0.18004 0.18190 0.18601 0.18719 0.18819 0.18981 0.19249 0.19368 0.19974 0.20218 0.20297 0.20597 0.20939 0.21238 0.21538 0.21676 0.22072 0.22282 0.22446 0.22755 0.23148 0.23387 0.23847 0.24130 0.24320 0.24567 0.24869 0.25048 0.25240 0.25663 0.25753 0.26341 0.26813 0.27029 0.27131 0.27433 0.27800 0.28041 0.28117 0.28368 0.28911 0.29080 0.29542 0.29795 0.29867 0.30313 0.30658 0.30904 0.31210 0.31369 0.31666 0.32227 0.32388 0.32799 0.32967 0.33329 0.34359 0.34550 0.34761 0.35609 0.35861 0.36293 0.36686 0.36923 0.37160 0.37957 0.38091 0.38671 0.39372 0.39608 0.39840 0.40093 0.40569 0.41148 0.41738 0.42166 0.42296 0.42796 0.42849 0.43435 0.43669 0.43946 0.44378 0.44436 0.44912 0.45224 0.45568 0.45939 0.46303 0.47103 0.47247 0.47419 0.48295 0.48802 0.49094 0.49555 0.49943 0.50458 0.51068 0.51536 0.52238 0.52439 0.52863 0.53129 0.53544 0.53909 0.54446 0.54547 0.55343 0.55651 0.56042 0.56309 0.57039 0.57084 0.57564 0.57875 0.58175 0.58747 0.59222 0.59311 0.59468 0.59654 0.59900 0.60329 0.60789 0.60920 0.61706 0.62145 0.62255 0.62718 0.63031 0.63102 0.63640 0.63879 0.64021 0.64222 0.64826 0.65074 0.65511 0.65563 0.66099 0.66876 0.67492 0.67783 0.68088 0.68744 0.69219 0.69394 0.69814 0.70711 0.70950 0.71558 0.72385 0.72655 0.72841 0.73022 0.73994 0.74196 0.74759 0.75673 0.76128 0.76968 0.77128 0.77321 0.78305 0.78898 0.79327 0.80196 0.80713 0.81023 0.81732 0.82175 0.83024 0.83278 0.83512 0.83612 0.84289 0.85300 0.85611 0.86676 0.87613 0.88326 0.89154 0.89725 0.90136 0.90659 0.91174 0.92040 0.92635 0.93193 0.93782 0.93975 0.95044 0.95410 0.96032 0.97321 0.97964 0.98204 0.98403 0.99629 1.00291 1.01296 1.01740 1.02442 1.02988 1.03398 1.04256 1.04580 1.05124 1.06378 1.07766 1.08623 1.08958 1.09485 1.09961 1.10631 1.11543 1.11590 1.12319 1.12449 1.13436 1.13924 1.14475 1.14742 1.14957 1.15532 1.15804 1.16028 1.16438 1.17163 1.17464 1.17978 1.18308 1.18781 1.19045 1.19412 1.19658 1.20130 1.20413 1.21046 1.21657 1.22052 1.22640 1.22815 1.23229 1.23866 1.24360 1.24548 1.25177 1.26301 1.26563 1.26978 1.27500 1.27678 1.28036 1.28270 1.28690 1.29129 1.29537 1.29798 1.29943 1.30854 1.31644 1.31974 1.32243 1.32607 1.33269 1.33699 1.33904 1.34245 1.34510 1.35429 1.35664 1.36613 1.36827 1.37294 1.37383 1.37971 1.38439 1.39603 1.40459 1.40603 1.40910 1.41436 1.41822 1.42260 1.42577 1.43457 1.43860 1.44249 1.45004 1.45837 1.46095 1.46987 1.47355 1.47713 1.48130 1.48803 1.48944 1.50173 1.50376 1.50627 1.51080 1.51962 1.52163 1.52968 1.53579 1.53932 1.55144 1.55342 1.56472 1.57964 1.58617 1.59102 1.59571 1.60558 1.61358 1.61778 1.62219 1.63093 1.64178 1.65035 1.65600 1.66567 1.67949 1.68824 1.69742 1.69896 1.70807 1.71684 1.73932 1.74802 1.75382 1.77458 1.78393 1.78859 1.81361 1.82390 1.82846 1.83686 1.84686 1.86109 1.87691 1.88275 1.89602 1.89793 1.90926 1.91716 1.91978 1.92509 1.93556 1.95267 1.97570 1.98736 1.99188 2.00373 2.01012 2.01244 2.01615 2.02023 2.02662 2.03470 2.04359 2.04451 2.05144 2.06187 2.06410 2.07265 2.07775 2.09458 2.09830 2.11374 2.11862 2.12187 2.13852 2.14500 2.15043 2.15572 2.16205 2.16830 2.17647 2.19313 2.19756 2.20183 2.21725 2.22619 2.24569 2.25054 2.26845 2.27689 2.28201 2.31064 2.31306 2.31818 2.33347 2.33530 2.35515 2.35910 2.36842 2.38404 2.39255 2.40497 2.41279 2.42530 2.44618 2.46543 2.46765 2.47553 2.47995 2.49096 2.50574 2.51508 2.53258 2.54632 2.54928 2.56750 2.57550 2.60391 2.61787 2.62724 2.63351 2.64171 2.67758 2.69855 2.71238 2.71351 2.73454 2.73921 2.75691 2.76203 2.77027 2.78392 2.79102 2.79498 2.80055 2.80144 2.80751 2.81402 2.82090 2.82953 2.83511 2.83831 2.84450 2.84658 2.85491 2.85902 2.86382 2.87168 2.88029 2.88506 2.89083 2.89555 2.89754 2.90177 2.91273 2.91661 2.92187 2.92578 2.94200 2.94345 2.94722 2.95723 2.96392 2.96590 2.97885 2.98740 3.00132 3.01058 3.03005 3.03189 3.05606 3.05780 3.05960 3.07011 3.08695 3.10426 3.10991 3.11839 3.12458 3.14683 3.16228 3.16926 3.18918 3.19657 3.20409 3.21005 3.22102 3.22678 3.22832 3.22986 3.24231 3.24554 3.25097 3.25636 3.26094 3.26730 3.27773 3.28549 3.29314 3.29663 3.30195 3.31584 3.32651 3.33278 3.35273 3.36596 3.37000 3.37378 3.37975 3.38196 3.39357 3.39864 3.40767 3.41292 3.42671 3.43292 3.44121 3.45503 3.47123 3.49222 3.50001 3.51310 3.52034 3.53079 3.54212 3.55466 3.57062 3.57886 3.58726 3.58973 3.59780 3.61103 3.61720 3.61814 3.62371 3.63829 3.64930 3.66880 3.68407 3.69569 3.70965 3.71098 3.73059 3.73447 3.73684 3.75585 3.75897 3.76325 3.77562 3.78482 3.79822 3.80464 3.80852 3.81242 3.82393 3.84356 3.85126 3.88195 3.90166 3.91814 3.93549 3.93987 3.95983 3.97896 3.99738 4.00851 4.01711 4.05098 4.07224 4.09401 4.09815 4.11338 4.12028 4.14810 4.15455 4.16403 4.17476 4.18335 4.19778 4.19991 4.20468 4.21940 4.22715 4.24600 4.27386 4.27518 4.27989 4.28246 4.29955 4.30922 4.31427 4.31956 4.32997 4.33193 4.33764 4.35393 4.35809 4.36831 4.36960 4.38280 4.38532 4.38908 4.39790 4.41026 4.43954 4.44710 4.44866 4.46178 4.47003 4.48229 4.49272 4.51681 4.53771 4.53985 4.54631 4.55741 4.56286 4.57426 4.57846 4.59857 4.62370 4.63853 4.65790 4.66482 4.67523 4.68267 4.69453 4.71052 4.72050 4.72883 4.73492 4.75468 4.77484 4.79434 4.81306 4.83012 4.86370 4.87928 4.91474 4.91975 4.93916 5.00512 5.01358 5.03123 5.07088 5.12018 5.14083 5.15598 5.16762 5.19180 5.20598 5.21587 5.23365 5.24277 5.25981 5.26990 5.27565 5.29507 5.32451 5.34165 5.37489 5.39919 5.40512 5.43246 5.47163 5.47651 5.50408 5.55692 5.60604 5.61921 5.64574 5.67567 5.68582 5.70090 5.76738 5.77666 5.78588 5.79876 5.82071 5.83271 5.86738 5.87962 5.90678 5.91530 5.92271 5.95547 5.98683 6.00093 6.04952 6.06142 6.10481 6.20058 6.29017 6.29687 6.36961 6.42681 6.51546 6.63904 6.65788 6.80363 6.85603 7.00656 7.08272 7.08514 7.09925 7.11866 7.12315 7.13560 7.14377 7.15624 7.18330 7.19628 7.20679 7.24419 7.25850 7.26778 7.29622 7.29965 7.30514 7.31452 7.31918 7.32048 7.34097 7.35956 7.37370 7.37879 7.40458 7.41782 7.43046 7.44241 7.45349 7.46496 7.47594 7.50218 7.51719 7.54684 7.57431 7.59495 7.60580 7.61818 7.62369 7.63830 7.65288 7.66608 7.66991 7.74833 7.75540 7.85253 7.85541 7.85969 7.86435 7.90884 7.91285 7.93030 7.93432 7.95044 7.96200 7.97560 7.98360 8.01957 8.07010 8.08726 8.10211 8.11072 8.17912 8.19161 8.26219 8.28245 8.28887 8.29768 8.33384 8.34467 8.42969 8.44823 8.46634 8.50349 8.55889 8.59817 8.62808 8.77578 9.33820 9.38287 10.05306 10.09698 10.35272 10.63275 10.84077 11.23614 11.40668 14.41462 14.48335 14.48837 14.53392 14.64022 14.67153 14.84405 15.05576 15.09438 15.11593 23.99958 24.08437 24.32036 24.44562 24.49550 24.89656 24.94423 24.94524 24.98799 25.13312 25.33494 25.34990 25.36731 25.41127 25.74775 25.79192 26.02957 26.25256 26.86839 27.22852 28.26121 28.50045 36.16731 50.29048 50.44440 216.06724 216.12555 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 Cl Cl O O 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 -0.399863 -0.372882 -0.586750 -0.871797 -0.927281 0.495867 0.385045 0.704060 -0.444120 0.162227 0.213538 -0.319816 0.788031 0.628986 -0.322792 -0.738943 -0.631273 -0.053352 -0.042479 0.019838 -0.448456 0.196504 0.177351 0.180008 0.169203 0.338564 0.171706 0.161829 0.194712 0.194244 0.164196 0.175757 0.183580 0.150821 0.148860 0.154873 -0.00000 2.0856 -1.0384 0.6023 2.4064 -147.1285 -130.0733 -142.0157 14.7863 -0.1314 1.3972 -7.3894 9.6659 -2.2765 14.7863 -0.1314 1.3972 -78.9180 -22.1577 10.1131 44.9345 -50.4308 1.4996 17.2949 8.1139 7.7571 -14.3363 -10626.0996 -2298.6571 -498.7096 127.6523 169.6582 148.8085 10.1162 -33.6414 -5.9241 -2101.2514 -1985.0354 -479.8835 -5.6111 -36.9798 -34.9168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-12T00:00:00.000 0 Single Point clomeprop CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1744.7510183 RMSD=4.191e-09 Dipole=-0.8644679,0.0212785,0.3854432 Quadrupole=-7.7422483,3.3898294,4.3524189,5.7076813,7.4248927,5.6026143 PG=C01 [X(C16H15Cl2N1O2)] 0 -0.9765660828 0.2447685982 2.0281730524 0 -5.6665889912 0.5155349812 -0.8285684839 0 0.0091752298 -1.0101171749 -0.3100897005 0 3.1474102659 -1.1772762672 -1.9707431248 0 2.4320715926 -0.1819653136 -0.0247459161 0 0.8451424818 -1.429190931 -1.4048859761 0 -1.2959742216 -0.6778218475 -0.498465679 0 2.2690491712 -0.912804647 -1.1519388422 0 0.8244603173 -2.9461963462 -1.5419011145 0 -3.2894592762 0.3346659404 0.5357962059 0 -1.9442387666 -0.0516017586 0.5819024393 0 -2.0163130766 -0.9302176114 -1.6635470658 0 3.5878056974 0.4550996399 0.4773830755 0 -3.9639338889 0.0628350366 -0.6658721041 0 -3.3521880172 -0.5532995329 -1.74577792 0 -3.9994001752 1.0040489974 1.6803256272 0 3.4215218156 1.2545617426 1.6185508001 0 4.8605715839 0.320501803 -0.0920860924 0 4.5100231604 1.9111841848 2.1808577463 0 5.9427357409 0.9871691306 0.4829466168 0 5.7799262777 1.7824873649 1.6154114796 0 0.520517421 -0.943270088 -2.3292716715 0 1.1734158996 -3.4106097979 -0.6162038799 0 1.4739471346 -3.2555399032 -2.3620259082 0 -0.1908830765 -3.2901366587 -1.7474942087 0 1.5862860086 -0.0578721717 0.5213295194 0 -1.5548186122 -1.4256950955 -2.5060354439 0 -3.9119141479 -0.7494260567 -2.6512555164 0 -4.8599203734 0.4066778288 1.9943895962 0 -4.3797746905 1.9819717218 1.3723974539 0 -3.3513004723 1.1460387818 2.5412149087 0 2.4354773722 1.3591392746 2.0602111976 0 5.0018977477 -0.2943945875 -0.9670853537 0 4.3637108627 2.5252864387 3.0626412282 0 6.9240725187 0.8768637125 0.0342302023 0 6.6291421376 2.2951468003 2.0527586642