Gaussian 16 GINC-HAMILTON27 ALCAMI Optimization fluopimomide CONF12 gas EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 104 104 650 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C15H8ClF7N2O2)] C1[X(C15H8ClF7N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 408.61452239999977 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;11;12;9;10;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6709,3.0859,-.0749;-3.291,1.2818,-2.4892;-1.9364,-.4371,1.6649;-4.2137,-1.8594,1.8169;-5.5633,-.1475,-2.337;5.3436,-2.591,1.4401;5.8315,-2.44,-.6465;6.7046,-1.0651,.7623;-6.0381,-1.7939,-.1996;-1.5556,2.602,-.5019;-.1741,.8275,-.375;2.089,-.5208,-.0662;1.0079,1.6388,-.3163;2.2328,.7935,-.1203;-2.5599,.4648,-.4128;-1.3858,1.4062,-.4351;3.4934,1.3771,.0034;4.4289,-.7929,.2543;-3.5077,.524,-1.4237;-2.8148,-.3628,.6674;4.6045,.5802,.1947;-4.9274,-1.0408,-.2631;-3.983,-1.0985,.7536;-4.6712,-.2175,-1.355;3.1441,-1.2968,.1138;5.5864,-1.7245,.4544;-7.2033,-1.117,.252;.9344,2.3662,.4989;1.1199,2.2341,-1.2292;-.0546,-.1729,-.324;5.5804,1.0336,.2977;2.9507,-2.3626,.1502;-7.0693,-.7173,1.2601;-8.0023,-1.8541,.2695;-7.4897,-.3042,-.4188; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490660/Gau-1838114.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490660/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 fluopimomide CONF12 gas 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 35 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -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 1 2 3 4 5 6 7 8 9 9 10 11 11 11 12 12 13 13 13 14 15 15 15 17 18 18 18 19 20 21 22 22 25 27 27 27 17 19 20 23 24 26 26 26 22 27 16 13 16 30 14 25 14 28 29 17 16 19 20 21 21 25 26 24 23 31 23 24 32 33 34 35 1.7198 1.3253 1.3312 1.3277 1.3286 1.3346 1.3356 1.3342 1.3434 1.4212 1.2097 1.4349 1.3441 1.0089 1.3233 1.322 1.5011 1.095 1.0955 1.3946 1.505 1.387 1.3844 1.3807 1.3855 1.3873 1.4993 1.3814 1.3833 1.081 1.3888 1.3912 1.0838 1.0927 1.0873 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 13 13 16 14 11 11 11 14 14 28 12 12 13 16 16 19 10 10 11 1 1 14 21 21 25 2 2 15 3 3 15 17 17 18 9 9 23 4 4 20 5 5 19 12 12 18 6 6 6 7 7 8 9 9 9 33 33 34 9 11 11 11 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 16 30 30 25 14 28 29 28 29 29 13 17 17 19 20 20 11 15 15 14 21 21 25 26 26 15 24 24 15 23 23 18 31 31 23 24 24 20 22 22 19 22 22 18 32 32 7 8 18 8 18 18 33 34 35 34 35 35 115.2001 120.0677 117.4513 122.4147 120.1226 111.0504 110.5371 110.9358 109.3642 109.3501 105.4418 118.4197 120.6789 120.9014 119.7067 121.9515 117.923 123.6826 120.6419 115.6754 120.3328 119.7856 119.8812 118.2307 121.5818 120.1859 119.91 118.986 121.0914 119.7622 118.747 121.4738 118.4221 119.8424 121.735 120.2838 121.4029 118.2874 120.0919 119.4719 120.4344 120.0322 119.1856 120.782 122.6623 116.0681 121.2693 107.1188 107.6324 111.1961 107.5299 111.3775 111.7596 111.5245 106.5381 111.9791 108.8589 109.0702 108.7665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 22 22 22 16 16 16 30 30 30 13 13 30 30 25 25 14 14 11 11 28 28 29 29 12 12 13 13 19 19 20 20 16 16 20 20 16 16 19 19 1 1 14 14 25 25 26 26 21 21 26 26 21 21 21 25 25 25 2 2 15 15 3 3 15 15 9 9 24 24 9 9 23 23 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 27 27 27 13 13 13 13 13 13 16 16 16 16 14 14 25 25 14 14 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 26 26 24 24 24 24 23 23 23 23 23 23 23 23 24 24 24 24 23 24 33 34 35 14 28 29 14 28 29 10 15 10 15 13 17 18 32 12 17 12 17 12 17 1 21 1 21 10 11 10 11 2 24 2 24 3 23 3 23 18 31 18 31 17 31 17 31 12 32 12 32 6 7 8 6 7 8 5 22 5 22 4 22 4 22 4 20 4 20 5 19 5 19 99.5716 -82.311 -60.1447 -178.8026 62.3981 174.4645 52.8921 -63.7074 -2.645 -124.2174 119.1831 3.3242 -176.5924 -179.7144 0.3689 -179.5727 0.3679 0.0705 179.8536 1.7694 -178.1711 124.0255 -55.915 -120.9792 59.0803 179.7354 -0.4985 -0.3255 179.4407 54.7927 -125.2879 -117.6237 62.2957 8.698 -172.6047 -178.5829 0.1144 -6.769 171.7159 -179.3149 -0.83 179.9541 0.214 0.1866 -179.5535 0.2276 179.9625 179.7688 -0.4963 -0.3724 179.8555 -179.9202 0.3077 129.8445 -110.7598 9.5395 -50.6231 68.7725 -170.9281 -1.1212 179.0435 -179.8303 0.3345 0.0932 179.6028 -178.4067 1.1029 -2.9384 177.549 178.8863 -0.6263 1.9317 -178.2317 -179.9144 -0.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 677 A 650 A 1053 677 2617.6019688627 35 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= 650 RedAO= T EigKep= 2.27D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 9.62D-07 NBFU= 647 Berny optimization. local minimum Step number 31 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00158 0.00296 0.00337 0.00682 0.00913 0.01431 0.01557 0.01694 0.01803 0.02142 0.02247 0.02264 0.02280 0.02285 0.02295 0.02301 0.02309 0.02319 0.02328 0.02349 0.02359 0.02462 0.02618 0.02701 0.05194 0.05315 0.06736 0.09946 0.10297 0.10769 0.10938 0.11422 0.12960 0.14570 0.15797 0.15906 0.16002 0.16542 0.19281 0.21410 0.22793 0.23197 0.23291 0.23388 0.23702 0.24376 0.24538 0.24837 0.24884 0.24981 0.24999 0.25016 0.25025 0.25043 0.25169 0.25227 0.25417 0.25975 0.26710 0.27522 0.28806 0.30794 0.32744 0.32862 0.33716 0.34096 0.34264 0.34725 0.35105 0.35441 0.35592 0.35916 0.36412 0.40294 0.43362 0.43485 0.43704 0.46077 0.46298 0.46533 0.47346 0.47716 0.48393 0.48773 0.50865 0.52072 0.53098 0.56215 0.58059 0.58514 0.58857 0.59188 0.59746 0.59878 0.60113 0.60274 0.80509 0.99423 -3.31711792e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.30488 2.52627 2.54629 2.53062 2.54593 2.54785 2.56099 2.55491 2.54476 2.72612 2.30413 2.73182 2.56075 1.91200 2.52051 2.52173 2.85066 2.07218 2.07111 2.65519 2.85576 2.63377 2.63476 2.61633 2.63406 2.62674 2.84232 2.62467 2.61854 2.04533 2.64762 2.64621 2.04772 2.06565 2.05642 2.05925 2.08191 2.10394 2.03760 2.13303 2.09214 1.93470 1.92884 1.92957 1.91505 1.91435 1.83907 2.05892 2.10851 2.11575 2.10044 2.14573 2.03515 2.15325 2.11931 2.01059 2.10206 2.08812 2.09300 2.07496 2.09251 2.11505 2.10317 2.05407 2.12506 2.09291 2.05592 2.13405 2.06206 2.10562 2.11547 2.04931 2.19190 2.04096 2.08794 2.08323 2.11197 2.07177 2.09239 2.11865 2.13570 2.03796 2.10950 1.86911 1.87857 1.95601 1.86255 1.94452 1.94825 1.92829 1.83418 1.93946 1.91691 1.91899 1.92452 2.50882 -0.68282 -0.76029 -2.82697 1.37473 3.05440 0.92724 -1.10202 0.05041 -2.07675 2.17718 0.07003 -3.08020 3.06633 -0.08390 -3.13837 -0.00116 0.00114 3.13504 -0.01189 3.13409 2.12332 -1.01387 -2.14754 0.99844 -3.13573 0.00140 0.00135 3.13848 0.80909 -2.32405 -2.26476 0.88529 0.10744 -3.08054 -3.09774 -0.00253 -0.05881 3.05512 -3.13502 -0.02109 3.13560 0.00283 -0.00156 -3.13433 0.00151 3.13423 3.10440 -0.04607 -0.00132 -3.13492 -3.10370 0.04589 2.79638 -1.39279 0.68761 -0.38482 1.70920 -2.49359 0.01268 3.12495 -3.08378 0.02848 0.00213 3.13381 -3.11235 0.01932 -0.04908 3.10241 3.13817 0.00647 -0.00958 -3.12151 3.08217 -0.02975 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.54593 2.54786 2.56100 2.55491 2.54475 2.72608 2.30413 2.73183 2.56074 1.91200 2.52052 2.52173 2.85067 2.07217 2.07111 2.65518 2.85575 2.63374 2.63477 2.61633 2.63405 2.62675 2.84230 2.62468 2.61852 2.04532 2.64763 2.64619 2.04772 2.06564 2.05643 2.05925 2.08194 2.10393 2.03760 2.13304 2.09214 1.93469 1.92884 1.92956 1.91505 1.91434 1.83908 2.05892 2.10850 2.11576 2.10047 2.14571 2.03515 2.15327 2.11931 2.01057 2.10205 2.08811 2.09301 2.07496 2.09256 2.11500 2.10317 2.05406 2.12506 2.09289 2.05593 2.13405 2.06206 2.10564 2.11546 2.04932 2.19190 2.04096 2.08795 2.08323 2.11197 2.07177 2.09239 2.11865 2.13570 2.03795 2.10951 1.86910 1.87857 1.95600 1.86256 1.94453 1.94826 1.92830 1.83420 1.93947 1.91690 1.91898 1.92449 2.50878 -0.68287 -0.76019 -2.82686 1.37486 3.05441 0.92725 -1.10202 0.05043 -2.07673 2.17719 0.07004 -3.08023 3.06633 -0.08394 -3.13837 -0.00115 0.00112 3.13503 -0.01193 3.13405 2.12327 -1.01393 -2.14757 0.99841 -3.13571 0.00140 0.00136 3.13848 0.80918 -2.32392 -2.26473 0.88536 0.10737 -3.08059 -3.09775 -0.00253 -0.05875 3.05519 -3.13502 -0.02108 3.13559 0.00280 -0.00157 -3.13436 0.00151 3.13425 3.10443 -0.04602 -0.00132 -3.13491 -3.10372 0.04588 2.79569 -1.39350 0.68692 -0.38549 1.70851 -2.49426 0.01269 3.12494 -3.08378 0.02847 0.00214 3.13381 -3.11235 0.01931 -0.04909 3.10240 3.13816 0.00646 -0.00958 -3.12148 3.08217 -0.02973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001610 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.601396e-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 1 2 3 4 5 6 7 8 9 9 10 11 11 11 12 12 13 13 13 14 15 15 15 17 18 18 18 19 20 21 22 22 25 27 27 27 17 19 20 23 24 26 26 26 22 27 16 13 16 30 14 25 14 28 29 17 16 19 20 21 21 25 26 24 23 31 23 24 32 33 34 35 1.7489 1.3368 1.3474 1.3391 1.3472 1.3483 1.3552 1.352 1.3466 1.4426 1.2193 1.4456 1.3551 1.0118 1.3338 1.3344 1.5085 1.0965 1.096 1.4051 1.5112 1.3937 1.3943 1.3845 1.3939 1.39 1.5041 1.3889 1.3857 1.0823 1.4011 1.4003 1.0836 1.0931 1.0882 1.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 13 13 16 14 11 11 11 14 14 28 12 12 13 16 16 19 10 10 11 1 1 14 21 21 25 2 2 15 3 3 15 17 17 18 9 9 23 4 4 20 5 5 19 12 12 18 6 6 6 7 7 8 9 9 9 33 33 34 9 11 11 11 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 16 30 30 25 14 28 29 28 29 29 13 17 17 19 20 20 11 15 15 14 21 21 25 26 26 15 24 24 15 23 23 18 31 31 23 24 24 20 22 22 19 22 22 18 32 32 7 8 18 8 18 18 33 34 35 34 35 35 119.2848 120.5467 116.7458 122.2137 119.871 110.8501 110.5146 110.5559 109.724 109.6839 105.3707 117.9673 120.8085 121.2237 120.3464 122.9414 116.6057 123.3723 121.4277 115.1982 120.4389 119.6407 119.9199 118.8865 119.8918 121.1836 120.5026 117.6894 121.7569 119.9147 117.7953 122.2719 118.1475 120.6431 121.2074 117.4169 125.5868 116.9382 119.6304 119.3604 121.0068 118.7039 119.8852 121.3896 122.3665 116.7664 120.8656 107.0924 107.6342 112.0712 106.7163 111.4126 111.6262 110.4829 105.0908 111.1226 109.8309 109.9498 110.267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 22 22 22 16 16 16 30 30 30 13 13 30 30 25 25 14 14 11 11 28 28 29 29 12 12 13 13 19 19 20 20 16 16 20 20 16 16 19 19 1 1 14 14 25 25 26 26 21 21 26 26 21 21 21 25 25 25 2 2 15 15 3 3 15 15 9 9 24 24 9 9 23 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 27 27 27 13 13 13 13 13 13 16 16 16 16 14 14 25 25 14 14 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 26 26 24 24 24 24 23 23 23 23 23 23 23 23 24 24 24 23 24 33 34 35 14 28 29 14 28 29 10 15 10 15 13 17 18 32 12 17 12 17 12 17 1 21 1 21 10 11 10 11 2 24 2 24 3 23 3 23 18 31 18 31 17 31 17 31 12 32 12 32 6 7 8 6 7 8 5 22 5 22 4 22 4 22 4 20 4 20 5 19 5 143.7448 -39.1228 -43.5616 -161.9732 78.7664 175.0041 53.1267 -63.1413 2.8885 -118.9888 124.7432 4.0125 -176.4824 175.6876 -4.8074 -179.8156 -0.0662 0.0651 179.6244 -0.6814 179.5704 121.6575 -58.0907 -123.0452 57.2066 -179.6639 0.0804 0.0773 179.8215 46.3572 -133.1584 -129.7612 50.7232 6.1557 -176.5017 -177.4874 -0.1447 -3.3696 175.0453 -179.6233 -1.2084 179.6569 0.1624 -0.0895 -179.5839 0.0864 179.5779 177.8692 -2.6394 -0.0758 -179.6175 -177.8288 2.6295 160.2207 -79.8008 39.3969 -22.0486 97.9299 -142.8724 0.7266 179.0462 -176.6877 1.6319 0.1222 179.5538 -178.3246 1.107 -2.812 177.7549 179.8037 0.3706 -0.5491 -178.8492 176.5956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0362825857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.61452239999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;11;12;9;10;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6709,3.0859,-.0749;-3.291,1.2818,-2.4892;-1.9364,-.4371,1.6649;-4.2137,-1.8594,1.8169;-5.5633,-.1475,-2.337;5.3436,-2.591,1.4401;5.8314,-2.44,-.6465;6.7046,-1.0651,.7623;-6.0381,-1.7939,-.1996;-1.5556,2.602,-.5019;-.1741,.8275,-.375;2.089,-.5208,-.0662;1.0079,1.6388,-.3163;2.2328,.7936,-.1203;-2.5599,.4648,-.4127;-1.3858,1.4062,-.4351;3.4934,1.3771,.0034;4.4289,-.7929,.2543;-3.5077,.524,-1.4237;-2.8148,-.3628,.6674;4.6045,.5802,.1947;-4.9274,-1.0408,-.2631;-3.983,-1.0985,.7536;-4.6712,-.2175,-1.355;3.1441,-1.2968,.1138;5.5864,-1.7245,.4544;-7.2033,-1.117,.252;.9344,2.3662,.4989;1.1199,2.2341,-1.2292;-.0546,-.1729,-.324;5.5804,1.0336,.2977;2.9507,-2.3626,.1502;-7.0693,-.7173,1.2601;-8.0023,-1.8541,.2695;-7.4897,-.3042,-.4188; 0.000000 7.586291 0.000000 6.846889 4.695283 0.000000 9.497463 5.409331 2.689280 0.000000 10.042065 2.688756 5.408670 4.691197 0.000000 6.109091 10.246696 7.595286 9.592678 11.798285 0.000000 5.960727 10.023273 8.348223 10.359050 11.745406 2.148167 0.000000 5.209157 10.769967 8.710648 10.997816 12.686615 2.154079 2.153463 0.000000 10.867055 4.716814 4.705477 2.720169 2.739423 11.526829 11.895498 12.799716 0.000000 5.266187 2.950277 3.751794 5.687399 5.195134 8.850896 8.944892 9.125617 6.285570 0.000000 4.469315 3.793529 2.977565 5.323729 5.817511 6.739946 6.842308 7.224443 6.425624 2.252423 0.000000 3.938414 6.169660 4.382626 6.712821 7.990893 4.140924 4.245658 4.720842 8.227295 4.819254 2.652404 0.000000 3.040398 4.830053 4.111332 6.637235 7.103175 6.306751 6.325523 6.397429 7.838563 2.744755 1.434864 2.428050 0.000000 2.706492 6.030168 4.699307 7.235220 8.159642 4.854595 4.866468 4.922418 8.666573 4.215266 2.420656 1.323321 1.501135 0.000000 6.768065 2.348101 2.349185 3.620572 3.619188 8.673898 8.882937 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3.805349 2.414883 7.220064 6.121089 1.384502 1.393883 8.370552 7.429599 0.000000 9.630690 3.628296 3.634532 2.365612 2.378227 10.341847 11.122474 11.523462 1.346630 5.067391 5.129747 6.990327 6.553945 7.399790 2.852038 4.360972 8.792240 9.328390 2.432281 2.425542 9.680639 0.000000 8.809035 4.095122 2.340296 1.339147 3.627887 9.221233 10.156749 10.394118 2.348170 4.710141 4.373257 5.994938 5.777335 6.482382 2.434574 3.831323 7.867126 8.282327 2.759423 1.385671 8.684964 1.401061 0.000000 9.163805 2.332772 4.096850 3.616862 1.347246 10.566765 11.084936 11.591272 2.443154 4.323443 4.765514 6.925266 6.125292 7.142838 2.430891 3.809466 8.498627 9.301523 1.388915 2.749941 9.500507 1.400312 2.387774 0.000000 4.467030 7.642389 5.083254 7.261340 9.201877 2.770601 3.287950 3.575862 9.081918 6.171734 3.984363 1.334441 3.676847 2.309258 5.995147 5.326565 2.718500 1.390013 7.160562 5.902273 2.397287 8.022120 6.976550 8.064572 0.000000 5.221205 10.065496 7.496549 9.617546 11.694039 1.348262 1.355218 1.351998 11.537488 8.450546 6.379525 3.759984 5.753864 4.246130 8.502006 7.731722 3.767384 1.504090 9.660118 8.399933 2.508956 10.518733 9.445940 10.578143 2.521801 0.000000 11.946377 5.168317 5.902561 3.967772 2.811062 12.642759 13.465334 13.901594 1.442600 7.071166 7.479412 9.393510 8.881509 9.793164 5.110649 6.577037 11.180055 11.722330 4.330514 4.771716 12.086807 2.407282 3.595796 2.979504 10.401742 12.882883 0.000000 2.956411 5.368234 4.219005 6.819873 7.576729 6.861577 6.958128 6.701564 8.203281 2.727827 2.098396 3.162286 1.096548 2.143484 4.108746 2.705868 2.827396 4.741713 5.226061 4.677397 4.132780 6.888783 6.060707 6.498099 4.313481 6.228638 9.157832 0.000000 2.944605 4.843979 4.931902 7.335304 7.256116 6.963663 6.624609 6.885547 8.318569 2.807869 2.098475 3.169280 1.095985 2.142553 4.182058 2.771107 2.820792 4.744406 5.016064 5.059946 4.129639 6.988868 6.394558 6.356298 4.320048 6.218235 9.242457 1.743762 0.000000 4.995215 4.373219 2.467080 4.770446 5.960359 6.099015 6.547260 6.843482 6.160926 3.176169 1.011786 2.171904 2.104756 2.490512 2.590444 2.078884 3.895254 4.557951 3.791311 2.791221 4.755265 4.936046 4.049793 4.789910 3.415227 5.913928 7.338143 2.827163 2.855010 0.000000 2.862298 9.513734 7.663896 10.177612 11.604835 4.000980 3.177587 2.588887 11.938276 7.416043 5.830681 3.861607 4.684943 3.401747 8.230791 7.067804 2.148452 2.162812 9.368290 8.474025 1.082340 10.738883 9.744105 10.529700 3.389430 2.731065 13.143595 4.894657 4.891826 5.808845 0.000000 5.549699 7.957843 5.114677 6.991993 9.240480 2.469998 3.455848 3.915148 8.864560 6.775348 4.519447 2.063337 4.500739 3.270416 6.224725 5.803480 3.801588 2.156803 7.355244 5.942501 3.389046 7.917755 6.854168 8.103899 1.083604 2.748419 10.238175 5.170609 5.182060 3.758144 4.302409 0.000000 11.746859 4.976565 5.859345 4.177689 2.880691 12.902499 13.708033 14.023100 2.092740 6.695320 7.386843 9.483537 8.731614 9.755297 4.976099 6.357561 11.112159 11.841429 4.199770 4.736963 12.097968 2.618081 3.708723 2.995040 10.565674 13.070118 1.093097 8.889701 9.082237 7.371385 13.131852 10.497763 0.000000 12.845693 6.246368 6.542199 4.294792 3.872866 13.202089 14.142504 14.548694 2.020576 8.057752 8.363679 10.143666 9.777856 10.621364 6.037141 7.520662 12.014879 12.429704 5.360803 5.528737 12.866861 3.242969 4.241681 4.017406 11.087028 13.532040 1.088213 10.040943 10.197986 8.150523 13.931710 10.846826 1.784978 0.000000 12.167734 4.994086 6.489041 4.757764 2.384680 12.987279 13.665807 14.249383 2.097987 7.257172 7.723265 9.678667 9.113912 10.052211 5.376094 6.804762 11.432859 12.012869 4.378968 5.261397 12.356861 2.857907 4.204196 3.012058 10.699834 13.180251 1.089707 9.470424 9.360367 7.615873 13.409683 10.551277 1.787501 1.786953 0.000000 C15H8ClF7N2O2 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 0 408.61452239999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;11;12;9;10;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8306,3.0701,-.5939;3.6291,2.1677,1.3077;1.5943,-1.0497,-1.5161;3.7988,-2.5596,-1.367;5.791,.6364,1.5118;-5.2645,-3.0211,.2766;-6.1083,-1.6034,1.6931;-6.6297,-1.4677,-.4113;5.921,-1.8446,.1026;1.4976,2.7303,-.5611;.143,.9784,-.0749;-2.0912,-.4325,.1756;-1.0724,1.7375,-.2657;-2.2866,.8584,-.0971;2.5384,.6277,-.1275;1.353,1.5525,-.2808;-3.5857,1.3777,-.2276;-4.4498,-.7993,.2133;3.6474,1.0223,.6187;2.6253,-.6063,-.7705;-4.681,.5455,-.071;4.875,-.9982,.0472;3.7601,-1.3985,-.7009;4.7811,.2263,.7199;-3.1384,-1.2454,.3287;-5.6111,-1.7283,.4386;7.261,-1.3105,.115;-1.085,2.1992,-1.2602;-1.1199,2.5724,.4428;.0384,-.0137,.0939;-5.6867,.9317,-.1757;-2.9217,-2.2853,.5428;7.3588,-.5056,-.6181;7.9011,-2.1448,-.1651;7.529,-.9453,1.1061; 0.3248820 0.0642389 0.0568551 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= 653 653 653 653 653 MxSgAt= 35 MxSgA2= 35. 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= 650 RedAO= T EigKep= 2.11D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 9.89D-07 NBFU= 647 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= 648 648 648 648 648 MxSgAt= 35 MxSgA2= 35. 1 -3.34659345e-01 -3.36843196e-01 -1.57182216e-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 17 9 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002320375 0.014231876 -0.000576554 0.000660979 0.006571774 -0.009658081 0.007841561 -0.001193155 0.010139025 -0.001277814 -0.006119070 0.008727144 -0.007184266 0.000343859 -0.008251173 -0.002723143 -0.010782729 0.011499154 0.003158644 -0.008740424 -0.013204040 0.012661454 0.006805244 0.003119729 -0.002047670 -0.010145060 -0.002231615 -0.001975189 0.016466225 -0.000220180 0.001572600 -0.003822500 -0.000328014 -0.010319759 -0.005476969 -0.001185220 0.003744680 0.003099127 0.000050163 -0.001396117 0.005772187 -0.000692529 0.001482883 0.001552918 0.000027361 -0.002624547 -0.009158614 -0.000802866 0.000317404 -0.004654687 0.000329488 -0.001119652 0.001574852 0.000134216 -0.000191128 -0.003090873 0.003785529 -0.003079768 0.000194252 -0.004576037 0.005945799 0.002029686 0.000433727 0.002672952 0.002772554 0.000447775 0.001843713 0.002026709 -0.003277167 0.003229630 0.000397137 0.002504109 0.002190232 -0.009302092 0.000681980 -0.008243298 0.008465989 -0.000719149 -0.011956790 0.003906257 0.003566509 -0.000991932 0.000790546 0.000218791 -0.000469647 0.000860419 -0.000596988 0.000358571 -0.002453172 0.001007448 0.001140997 -0.000959009 0.000290859 0.001296347 -0.001208813 0.000432281 0.002017602 -0.000126782 0.001650971 -0.000300932 -0.001579354 -0.000277024 0.001445232 0.000951691 -0.002449622 0.016466225 0.005148759 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1995.93398274806 -1995.93398491003 -0.000002161965 -1995.93398492366 -0.000000013634 -1995.93398492819 -0.000000004521 -1995.93398493175 -0.000000003561 -1995.93398493205 -0.000000000304 -1995.93398493184 0.000000000210 -1995.93398493206 -0.000000000221 -1995.93398493 8 1.989804129314e+03 -9.916560876952e+03 3.327509591532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414648557 LenY= 1414189551 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) PT165588.400S 2024-09-19T17:28:14.000 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 Cl F F F F F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H 0.498280 -0.175947 -0.166850 -0.182490 -0.186596 -0.075075 -0.053847 -0.139466 -0.173157 -0.295641 -0.150324 0.032809 -0.817485 -0.790355 1.599607 -0.242368 0.038339 -0.769786 -0.062020 -0.625341 0.651524 0.201993 -0.154015 -0.027238 -0.040505 0.839672 -0.278409 0.215935 0.206790 0.343248 0.163524 0.152357 0.147963 0.162107 0.152766 -0.00000 -101.59112 -24.73941 -24.73763 -24.73406 -24.72578 -24.72544 -24.71966 -24.71746 -19.18823 -19.10807 -14.36242 -14.35848 -10.45915 -10.30266 -10.30175 -10.30157 -10.29666 -10.29463 -10.28680 -10.28420 -10.27322 -10.25908 -10.24684 -10.24630 -10.24610 -10.24210 -10.22862 -9.50563 -7.27039 -7.26043 -7.25995 -1.34403 -1.27192 -1.27114 -1.25805 -1.25663 -1.25582 -1.25279 -1.10390 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0.67529 0.67851 0.68789 0.69918 0.70039 0.71933 0.72135 0.72843 0.73084 0.73825 0.74337 0.75099 0.75921 0.77116 0.77397 0.78690 0.80643 0.81252 0.82359 0.83223 0.84003 0.84221 0.84709 0.85776 0.86085 0.86435 0.87509 0.87971 0.88760 0.89429 0.90005 0.90871 0.91565 0.91627 0.93140 0.93663 0.93954 0.95541 0.96122 0.97264 0.97625 0.98627 0.99506 1.00119 1.02460 1.03375 1.03632 1.04022 1.04991 1.06300 1.06733 1.07509 1.08474 1.09374 1.10534 1.11309 1.12080 1.14391 1.14765 1.15734 1.16671 1.18019 1.19499 1.20545 1.21043 1.22055 1.24162 1.25202 1.25869 1.26817 1.27224 1.28114 1.29306 1.29850 1.32054 1.32510 1.35409 1.36490 1.37288 1.37833 1.38246 1.39050 1.40044 1.40066 1.40502 1.40851 1.41700 1.42255 1.42785 1.43107 1.44310 1.44384 1.45493 1.45756 1.46187 1.46410 1.46798 1.46963 1.48621 1.49081 1.49682 1.50157 1.50603 1.51644 1.53008 1.53618 1.54022 1.54983 1.55504 1.55739 1.56865 1.57488 1.58153 1.58723 1.59901 1.60516 1.61026 1.62015 1.63126 1.63384 1.64116 1.65814 1.67212 1.67688 1.68630 1.69678 1.70817 1.72042 1.73134 1.73676 1.74649 1.75013 1.76623 1.77704 1.78609 1.81848 1.82464 1.82971 1.83286 1.84339 1.85550 1.86602 1.87250 1.88711 1.90551 1.91359 1.91993 1.92359 1.92843 1.96373 1.98062 1.99535 2.00112 2.00297 2.00504 2.01592 2.04403 2.05637 2.06143 2.07163 2.09057 2.09713 2.11388 2.11684 2.12806 2.14942 2.16027 2.16768 2.17519 2.18402 2.19424 2.21320 2.23845 2.24931 2.25142 2.26867 2.28581 2.30328 2.31898 2.33574 2.34830 2.37075 2.40356 2.41148 2.42633 2.44797 2.45543 2.47089 2.48468 2.48510 2.52199 2.52378 2.54456 2.54870 2.56804 2.58779 2.59744 2.60275 2.61047 2.63480 2.63611 2.68012 2.70156 2.70707 2.72050 2.73196 2.74664 2.75638 2.77940 2.79522 2.81510 2.83336 2.83863 2.85182 2.85896 2.87674 2.88744 2.89247 2.93177 2.94120 2.94732 2.95397 2.96570 2.98477 3.00018 3.01928 3.02607 3.04332 3.05419 3.06637 3.07799 3.08178 3.10265 3.13936 3.14176 3.15435 3.17462 3.19963 3.21863 3.22752 3.26163 3.34206 3.34656 3.36815 3.39453 3.40249 3.43703 3.44957 3.49574 3.58628 3.62695 3.67427 3.69213 3.69593 3.71762 3.71955 3.72719 3.73162 3.73619 3.73995 3.75127 3.75548 3.75763 3.75964 3.76420 3.76793 3.77500 3.77835 3.78586 3.79304 3.79676 3.83193 3.87544 3.89540 3.90872 3.91411 3.92812 3.93198 3.93936 3.94594 3.96175 3.97200 3.98283 3.98706 3.99799 4.00293 4.02505 4.05102 4.09477 4.10012 4.14951 4.15348 4.15479 4.18449 4.18731 4.27546 4.39902 4.45153 4.68008 4.74707 4.79872 4.87191 4.87341 4.88888 4.91318 4.92663 4.95291 5.00132 5.05369 5.10924 5.23327 5.25970 5.33608 5.74007 5.77532 6.28987 6.29309 6.30915 6.32007 6.33085 6.34050 6.34921 6.36065 6.36695 6.38986 6.40357 6.42529 6.44552 6.50154 6.54395 6.61723 6.70795 6.72989 6.73360 6.81788 6.83629 9.78204 23.41235 23.46987 23.59181 23.77452 23.83812 23.84753 23.86863 23.88349 23.89166 23.94130 23.97664 23.99605 24.00748 24.07146 24.08958 25.82348 26.16057 26.65183 35.60542 35.64064 49.93934 50.03741 66.72734 66.74311 66.75771 66.76502 66.79656 66.79708 66.83540 215.77836 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 Cl F F F F F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H 0.516615 -0.173543 -0.169744 -0.168651 -0.181449 -0.124072 -0.062260 -0.092280 -0.189243 -0.306254 -0.156803 0.034867 -0.878172 -0.712171 1.777409 -0.132211 0.019902 -0.660544 -0.083896 -0.748078 0.868952 0.359816 -0.393487 -0.081913 -0.350764 0.798653 -0.272467 0.217892 0.204351 0.327182 0.169186 0.155278 0.156503 0.161908 0.169489 -0.00000 9.20192212e-02 -4.57907276e-01 1.28035589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2339 -1.1639 0.3254 1.2310 -136.5083 -174.1242 -160.9099 -15.3116 0.6831 -2.2743 20.6725 -16.9434 -3.7291 -15.3116 0.6831 -2.2743 284.7445 -48.8251 3.6475 -41.1584 1.1658 -29.1644 -3.6567 -8.3825 12.1590 -13.8023 -15021.7851 -2946.6974 -636.2438 -520.9742 -38.2042 80.8938 25.3855 6.7194 25.4018 -3446.7998 -2982.4284 -591.8036 -31.3498 21.9429 36.9387 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1995.9339849 6.028E-9 5.215E-6 15.6627961,-10.2434989,-5.4192972,10.6083394,-2.4312038,5.0739806 C01 [X(C15H8Cl1F7N2O2)] -0.0935614 -0.4737778 0.0363392 0.000001015 0.000003660 0.000001324 -0.000001112 0.000005261 -0.000004833 0.000003413 0.000000697 0.000002000 -0.000000917 -0.000004225 0.000003733 -0.000001511 0.000001188 -0.000000911 -0.000001362 -0.000004443 0.000000774 0.000001941 -0.000002897 -0.000002625 0.000002870 0.000001750 0.000001468 -0.000005684 0.000013507 -0.000003611 -0.000000756 0.000002941 -0.000001415 -0.000011379 -0.000001777 0.000007704 -0.000002201 0.000000522 -0.000000916 0.000002968 0.000006207 -0.000002016 0.000003268 0.000002947 0.000000561 -0.000002741 0.000013066 -0.000011069 0.000008095 -0.000007936 0.000002143 -0.000003986 -0.000011482 0.000000706 0.000005303 -0.000003512 -0.000000225 0.000010584 -0.000005728 0.000013121 -0.000012701 -0.000010173 0.000001312 -0.000001189 0.000007553 0.000003055 -0.000008080 -0.000003090 -0.000003891 0.000009822 0.000007244 -0.000005459 -0.000003560 -0.000005847 0.000006716 0.000004829 -0.000001918 0.000000059 -0.000009239 0.000006925 -0.000002485 0.000017151 -0.000003671 -0.000001274 -0.000000347 -0.000002541 0.000001300 -0.000000753 -0.000000351 0.000001916 0.000001530 0.000000270 -0.000002300 -0.000000245 -0.000001892 -0.000001106 -0.000001087 0.000000656 -0.000001462 0.000001821 -0.000002130 -0.000000780 -0.000001392 -0.000000806 -0.000001054 -0.000004368 0.000000024 -0.000000461 408.61452239999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;11;12;9;10;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8144,3.0592,-.3717;-3.5555,1.5373,-2.228;-1.7217,-.4787,1.6501;-3.9424,-1.947,1.9242;-5.7312,.0297,-1.9954;5.1823,-2.9473,1.0311;6.1209,-2.1177,-.7464;6.5386,-1.2498,1.2006;-5.9753,-1.797,.1867;-1.5107,2.7237,-.5657;-.1645,.9142,-.3327;2.0541,-.4922,.0474;1.053,1.6933,-.3567;2.2584,.8124,-.1409;-2.5654,.6019,-.2874;-1.3731,1.5227,-.4062;3.5582,1.3458,-.1324;4.4048,-.8462,.2663;-3.6286,.7075,-1.1824;-2.7062,-.3272,.7426;4.6452,.5129,.0717;-4.9187,-.9841,-.0034;-3.8498,-1.0944,.8957;-4.7696,-.0745,-1.0575;3.0931,-1.3058,.2456;5.5593,-1.7938,.4437;-7.3034,-1.3029,-.0837;1.024,2.4754,.4114;1.1506,2.2255,-1.3097;-.0691,-.0737,-.1364;5.651,.9124,.0872;2.8691,-2.3548,.3993;-7.4236,-.2917,.3136;-7.9714,-1.986,.4373;-7.515,-1.3101,-1.1526; Gaussian 16 GINC-HAMILTON27 ALCAMI Optimization fluopimomide CONF12 gas EM64L-G16RevC.01 99 C1[X(C15H8ClF7N2O2)] 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 0 408.61452239999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;11;12;9;10;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8144,3.0592,-.3717;-3.5555,1.5373,-2.228;-1.7217,-.4787,1.6501;-3.9424,-1.947,1.9242;-5.7312,.0297,-1.9954;5.1823,-2.9473,1.0311;6.1209,-2.1177,-.7464;6.5386,-1.2498,1.2006;-5.9753,-1.797,.1867;-1.5107,2.7237,-.5657;-.1645,.9142,-.3327;2.0541,-.4922,.0474;1.053,1.6933,-.3567;2.2584,.8124,-.1409;-2.5654,.6019,-.2874;-1.3731,1.5227,-.4062;3.5582,1.3458,-.1324;4.4048,-.8462,.2663;-3.6286,.7075,-1.1824;-2.7062,-.3272,.7426;4.6452,.5129,.0717;-4.9187,-.9841,-.0034;-3.8498,-1.0944,.8957;-4.7696,-.0745,-1.0575;3.0931,-1.3058,.2456;5.5593,-1.7938,.4437;-7.3034,-1.3029,-.0837;1.024,2.4754,.4114;1.1506,2.2255,-1.3097;-.0691,-.0737,-.1364;5.651,.9124,.0872;2.8691,-2.3548,.3993;-7.4235,-.2917,.3136;-7.9714,-1.986,.4373;-7.515,-1.3101,-1.1526; Optimization fluopimomide CONF12 gas 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 35 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1 2 3 4 5 6 7 8 9 9 10 11 11 11 12 12 13 13 13 14 15 15 15 17 18 18 18 19 20 21 22 22 25 27 27 27 17 19 20 23 24 26 26 26 22 27 16 13 16 30 14 25 14 28 29 17 16 19 20 21 21 25 26 24 23 31 23 24 32 33 34 35 1.7489 1.3368 1.3474 1.3391 1.3472 1.3483 1.3552 1.352 1.3466 1.4426 1.2193 1.4456 1.3551 1.0118 1.3338 1.3344 1.5085 1.0965 1.096 1.4051 1.5112 1.3937 1.3943 1.3845 1.3939 1.39 1.5041 1.3889 1.3857 1.0823 1.4011 1.4003 1.0836 1.0931 1.0882 1.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 13 13 16 14 11 11 11 14 14 28 12 12 13 16 16 19 10 10 11 1 1 14 21 21 25 2 2 15 3 3 15 17 17 18 9 9 23 4 4 20 5 5 19 12 12 18 6 6 6 7 7 8 9 9 9 33 33 34 9 11 11 11 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 16 30 30 25 14 28 29 28 29 29 13 17 17 19 20 20 11 15 15 14 21 21 25 26 26 15 24 24 15 23 23 18 31 31 23 24 24 20 22 22 19 22 22 18 32 32 7 8 18 8 18 18 33 34 35 34 35 35 119.2848 120.5467 116.7458 122.2137 119.871 110.8501 110.5146 110.5559 109.724 109.6839 105.3707 117.9673 120.8085 121.2237 120.3464 122.9414 116.6057 123.3723 121.4277 115.1982 120.4389 119.6407 119.9199 118.8865 119.8918 121.1836 120.5026 117.6894 121.7569 119.9147 117.7953 122.2719 118.1475 120.6431 121.2074 117.4169 125.5868 116.9382 119.6304 119.3604 121.0068 118.7039 119.8852 121.3896 122.3665 116.7664 120.8656 107.0924 107.6342 112.0712 106.7163 111.4126 111.6262 110.4829 105.0908 111.1226 109.8309 109.9498 110.267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 27 27 22 22 22 16 16 16 30 30 30 13 13 30 30 25 25 14 14 11 11 28 28 29 29 12 12 13 13 19 19 20 20 16 16 20 20 16 16 19 19 1 1 14 14 25 25 26 26 21 21 26 26 21 21 21 25 25 25 2 2 15 15 3 3 15 15 9 9 24 24 9 9 23 23 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 27 27 27 13 13 13 13 13 13 16 16 16 16 14 14 25 25 14 14 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 26 26 24 24 24 24 23 23 23 23 23 23 23 23 24 24 24 24 23 24 33 34 35 14 28 29 14 28 29 10 15 10 15 13 17 18 32 12 17 12 17 12 17 1 21 1 21 10 11 10 11 2 24 2 24 3 23 3 23 18 31 18 31 17 31 17 31 12 32 12 32 6 7 8 6 7 8 5 22 5 22 4 22 4 22 4 20 4 20 5 19 5 19 143.7448 -39.1228 -43.5616 -161.9732 78.7664 175.0041 53.1267 -63.1413 2.8885 -118.9888 124.7432 4.0125 -176.4824 175.6876 -4.8074 -179.8156 -0.0662 0.0651 179.6244 -0.6814 179.5704 121.6575 -58.0907 -123.0452 57.2066 -179.6639 0.0804 0.0773 179.8215 46.3572 -133.1584 -129.7612 50.7232 6.1557 -176.5017 -177.4874 -0.1447 -3.3696 175.0453 -179.6233 -1.2084 179.6569 0.1624 -0.0895 -179.5839 0.0864 179.5779 177.8692 -2.6394 -0.0758 -179.6175 -177.8288 2.6295 160.2207 -79.8008 39.3969 -22.0486 97.9299 -142.8724 0.7266 179.0462 -176.6877 1.6319 0.1222 179.5538 -178.3246 1.107 -2.812 177.7549 179.8037 0.3706 -0.5491 -178.8492 176.5956 -1.7045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00114 0.00204 0.00268 0.00326 0.00415 0.00799 0.01181 0.01379 0.01580 0.01758 0.01779 0.01860 0.01993 0.02092 0.02329 0.02411 0.02558 0.02579 0.02764 0.02790 0.03043 0.03103 0.03204 0.03650 0.05056 0.05066 0.05295 0.08525 0.08601 0.08752 0.11598 0.11774 0.12052 0.12730 0.12948 0.13101 0.13500 0.16242 0.16415 0.17214 0.17541 0.17867 0.18003 0.18646 0.18785 0.18884 0.19168 0.19611 0.20171 0.20450 0.20609 0.21364 0.21726 0.21852 0.22532 0.23026 0.23090 0.24064 0.24458 0.24988 0.25728 0.26327 0.29482 0.31408 0.32066 0.32691 0.33030 0.33304 0.33461 0.33960 0.34263 0.35020 0.35694 0.35760 0.36023 0.36231 0.37226 0.38661 0.39024 0.39177 0.40912 0.41184 0.43107 0.43720 0.44250 0.45083 0.45687 0.46435 0.46874 0.47412 0.47668 0.48151 0.50374 0.50643 0.52130 0.55445 0.57434 0.81372 Angle between quadratic step and forces= 82.78 degrees. 1 2 3 0.00145312 0.00000187 0.00000000 0.00000166 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.30488 2.52627 2.54629 2.53062 2.54593 2.54785 2.56099 2.55491 2.54476 2.72612 2.30413 2.73182 2.56075 1.91200 2.52051 2.52173 2.85066 2.07218 2.07111 2.65519 2.85576 2.63377 2.63476 2.61633 2.63406 2.62674 2.84232 2.62467 2.61854 2.04533 2.64762 2.64621 2.04772 2.06565 2.05642 2.05925 2.08191 2.10394 2.03760 2.13303 2.09214 1.93470 1.92884 1.92957 1.91505 1.91435 1.83907 2.05892 2.10851 2.11575 2.10044 2.14573 2.03515 2.15325 2.11931 2.01059 2.10206 2.08812 2.09300 2.07496 2.09251 2.11505 2.10317 2.05407 2.12506 2.09291 2.05592 2.13405 2.06206 2.10562 2.11547 2.04931 2.19190 2.04096 2.08794 2.08323 2.11197 2.07177 2.09239 2.11865 2.13570 2.03796 2.10950 1.86911 1.87857 1.95601 1.86255 1.94452 1.94825 1.92829 1.83418 1.93946 1.91691 1.91899 1.92452 2.50882 -0.68282 -0.76029 -2.82697 1.37473 3.05440 0.92724 -1.10202 0.05041 -2.07675 2.17718 0.07003 -3.08020 3.06633 -0.08390 -3.13837 -0.00116 0.00114 3.13504 -0.01189 3.13409 2.12332 -1.01387 -2.14754 0.99844 -3.13573 0.00140 0.00135 3.13848 0.80909 -2.32405 -2.26476 0.88529 0.10744 -3.08054 -3.09774 -0.00253 -0.05881 3.05512 -3.13502 -0.02109 3.13560 0.00283 -0.00156 -3.13433 0.00151 3.13423 3.10440 -0.04607 -0.00132 -3.13492 -3.10370 0.04589 2.79638 -1.39279 0.68761 -0.38482 1.70920 -2.49359 0.01268 3.12495 -3.08378 0.02848 0.00213 3.13381 -3.11235 0.01932 -0.04908 3.10241 3.13817 0.00647 -0.00958 -3.12151 3.08217 -0.02975 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00005 0.00001 -0.00003 -0.00005 -0.00007 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 0.00004 0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00011 -0.00000 0.00004 0.00008 -0.00001 -0.00001 0.00003 -0.00004 -0.00004 0.00005 0.00001 -0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00003 -0.00000 0.00018 -0.00017 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00005 0.00008 -0.00003 0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00006 0.00001 -0.00006 0.00003 0.00003 0.00005 0.00002 0.00000 0.00003 -0.00000 -0.00002 -0.00003 0.00090 0.00097 0.00023 0.00023 0.00025 0.00131 0.00135 0.00134 0.00041 0.00045 0.00044 -0.00037 -0.00038 0.00057 0.00057 0.00003 -0.00000 -0.00001 -0.00004 -0.00023 -0.00019 -0.00023 -0.00019 -0.00021 -0.00017 0.00004 0.00002 0.00000 -0.00002 -0.00021 -0.00020 -0.00034 -0.00033 -0.00012 -0.00012 -0.00000 0.00000 0.00014 0.00014 0.00001 0.00002 -0.00005 -0.00006 -0.00003 -0.00004 0.00002 0.00002 -0.00010 -0.00009 0.00000 0.00003 0.00011 0.00014 -0.00280 -0.00290 -0.00280 -0.00291 -0.00301 -0.00291 0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00005 -0.00002 -0.00001 -0.00006 -0.00004 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00005 0.00001 -0.00003 -0.00005 -0.00007 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 0.00004 0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00011 -0.00000 0.00004 0.00008 -0.00001 -0.00001 0.00003 -0.00004 -0.00004 0.00005 0.00001 -0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00003 -0.00000 0.00018 -0.00017 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00005 0.00008 -0.00003 0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00006 0.00001 -0.00006 0.00003 0.00003 0.00005 0.00002 0.00000 0.00003 -0.00000 -0.00002 -0.00003 0.00090 0.00097 0.00023 0.00023 0.00025 0.00131 0.00135 0.00134 0.00041 0.00045 0.00044 -0.00037 -0.00038 0.00057 0.00057 0.00003 -0.00000 -0.00001 -0.00004 -0.00023 -0.00019 -0.00023 -0.00019 -0.00021 -0.00017 0.00004 0.00002 0.00000 -0.00002 -0.00021 -0.00020 -0.00034 -0.00033 -0.00012 -0.00012 -0.00000 0.00000 0.00014 0.00014 0.00001 0.00002 -0.00005 -0.00006 -0.00003 -0.00004 0.00002 0.00002 -0.00010 -0.00009 0.00000 0.00003 0.00011 0.00014 -0.00280 -0.00290 -0.00280 -0.00291 -0.00301 -0.00291 0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00005 -0.00002 -0.00001 -0.00006 -0.00004 0.00000 0.00002 3.30490 2.52628 2.54630 2.53064 2.54594 2.54789 2.56100 2.55488 2.54471 2.72605 2.30414 2.73182 2.56073 1.91199 2.52054 2.52170 2.85066 2.07218 2.07110 2.65515 2.85574 2.63374 2.63480 2.61635 2.63403 2.62677 2.84230 2.62469 2.61850 2.04532 2.64765 2.64618 2.04772 2.06564 2.05643 2.05925 2.08202 2.10394 2.03764 2.13311 2.09213 1.93469 1.92887 1.92952 1.91500 1.91440 1.83908 2.05892 2.10850 2.11576 2.10047 2.14575 2.03511 2.15324 2.11932 2.01059 2.10205 2.08810 2.09302 2.07496 2.09268 2.11488 2.10319 2.05402 2.12509 2.09289 2.05591 2.13406 2.06205 2.10565 2.11545 2.04926 2.19198 2.04093 2.08795 2.08321 2.11198 2.07174 2.09242 2.11865 2.13571 2.03795 2.10950 1.86905 1.87858 1.95595 1.86259 1.94455 1.94829 1.92831 1.83418 1.93949 1.91691 1.91897 1.92449 2.50972 -0.68186 -0.76006 -2.82674 1.37498 3.05570 0.92858 -1.10069 0.05082 -2.07630 2.17762 0.06966 -3.08058 3.06690 -0.08334 -3.13834 -0.00116 0.00113 3.13500 -0.01212 3.13390 2.12310 -1.01406 -2.14775 0.99827 -3.13568 0.00143 0.00135 3.13846 0.80887 -2.32426 -2.26510 0.88496 0.10732 -3.08066 -3.09774 -0.00253 -0.05867 3.05526 -3.13501 -0.02107 3.13555 0.00278 -0.00159 -3.13437 0.00153 3.13425 3.10431 -0.04615 -0.00132 -3.13489 -3.10359 0.04603 2.79358 -1.39569 0.68480 -0.38773 1.70619 -2.49651 0.01268 3.12493 -3.08378 0.02846 0.00214 3.13380 -3.11235 0.01931 -0.04904 3.10246 3.13815 0.00646 -0.00964 -3.12155 3.08218 -0.02973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.008620 0.001453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.668870e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 677 A 650 A 650 1053 677 104 104 2603.3497764523 35 35 35 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 -0.0366052789 0.000000 7.750944 0.000000 6.874074 4.739866 0.000000 9.513160 5.434233 2.676224 0.000000 10.145584 2.657220 5.442772 4.740318 0.000000 6.318006 10.348071 7.358168 9.222667 11.710114 0.000000 5.679863 10.449287 8.362782 10.412998 12.109686 2.174511 0.000000 5.334873 11.018842 8.308438 10.529054 12.743660 2.179480 2.172221 0.000000 10.942233 4.775339 4.687446 2.678493 2.856202 11.248473 12.136390 12.566871 0.000000 5.339162 2.889951 3.899981 5.824806 5.207162 8.916640 9.039549 9.148784 6.398106 0.000000 4.520381 3.934370 2.880378 5.249049 5.876683 6.734969 6.990738 7.208750 6.433201 2.267307 0.000000 3.985769 6.384708 4.101921 6.449558 8.065811 4.096416 4.450970 4.691961 8.135966 4.840034 2.654224 0.000000 3.080767 4.976402 4.055083 6.588455 7.174871 6.364901 6.352887 6.417066 7.866037 2.770935 1.445614 2.437574 0.000000 2.742727 6.219578 4.551495 7.094260 8.239298 4.904872 4.885765 4.936832 8.643516 4.247350 2.432638 1.333796 1.508505 0.000000 6.837149 2.370880 2.373472 3.644777 3.642406 8.623305 9.113619 9.408808 4.196092 2.385778 2.421512 4.759081 3.780018 4.830593 0.000000 5.410295 2.842918 2.890627 4.906264 4.873237 8.063494 8.338362 8.536018 5.705534 1.219291 1.355093 4.001424 2.432551 3.709805 1.511201 0.000000 1.748866 7.418466 5.863822 8.445802 9.565418 4.735212 4.352028 4.170935 10.043302 5.270732 3.753037 2.381788 2.539148 1.405067 6.170585 4.942070 0.000000 4.000966 8.675773 6.291598 8.581114 10.422154 2.367298 2.363736 2.364127 10.423864 6.959138 4.933203 2.387224 4.251061 2.742912 7.140494 6.280748 2.383386 0.000000 7.847615 1.336842 3.614692 4.098293 2.354056 9.792265 10.159937 10.624579 3.695169 2.988424 3.572739 5.936738 4.854967 5.979320 1.393732 2.520802 7.291106 8.309492 0.000000 7.431472 3.608598 1.347438 2.355471 4.095705 8.317247 9.129119 9.302028 3.627210 3.528269 3.026129 4.813646 4.407047 5.169760 1.394257 2.553267 6.542758 7.145796 2.372124 0.000000 2.714837 8.578455 6.634195 9.123018 10.591364 3.630729 3.125262 2.822509 10.869432 6.571844 4.843349 2.779304 3.805349 2.414883 7.220064 6.121089 1.384502 1.393883 8.370552 7.429599 0.000000 9.630690 3.628296 3.634532 2.365612 2.378227 10.341847 11.122474 11.523462 1.346630 5.067391 5.129747 6.990327 6.553945 7.399790 2.852038 4.360972 8.792240 9.328390 2.432281 2.425542 9.680639 0.000000 8.809035 4.095122 2.340296 1.339147 3.627887 9.221233 10.156749 10.394118 2.348170 4.710141 4.373257 5.994938 5.777335 6.482382 2.434574 3.831323 7.867126 8.282327 2.759423 1.385671 8.684964 1.401061 0.000000 9.163805 2.332772 4.096850 3.616862 1.347246 10.566765 11.084936 11.591272 2.443154 4.323443 4.765514 6.925266 6.125292 7.142838 2.430891 3.809466 8.498627 9.301523 1.388915 2.749941 9.500507 1.400312 2.387774 0.000000 4.467030 7.642389 5.083254 7.261340 9.201877 2.770601 3.287950 3.575862 9.081918 6.171734 3.984363 1.334441 3.676847 2.309258 5.995147 5.326565 2.718500 1.390013 7.160562 5.902273 2.397287 8.022120 6.976550 8.064572 0.000000 5.221205 10.065496 7.496549 9.617546 11.694039 1.348262 1.355218 1.351998 11.537488 8.450546 6.379525 3.759984 5.753864 4.246130 8.502006 7.731722 3.767384 1.504090 9.660118 8.399933 2.508956 10.518733 9.445940 10.578143 2.521801 0.000000 11.946377 5.168317 5.902561 3.967772 2.811062 12.642759 13.465334 13.901594 1.442600 7.071166 7.479412 9.393510 8.881509 9.793164 5.110649 6.577037 11.180055 11.722330 4.330514 4.771716 12.086807 2.407282 3.595796 2.979504 10.401742 12.882883 0.000000 2.956411 5.368234 4.219005 6.819873 7.576729 6.861577 6.958128 6.701564 8.203281 2.727827 2.098396 3.162286 1.096548 2.143484 4.108746 2.705868 2.827396 4.741713 5.226061 4.677397 4.132780 6.888783 6.060707 6.498099 4.313481 6.228638 9.157832 0.000000 2.944605 4.843979 4.931902 7.335304 7.256116 6.963663 6.624609 6.885547 8.318569 2.807869 2.098475 3.169280 1.095985 2.142553 4.182058 2.771107 2.820792 4.744406 5.016064 5.059946 4.129639 6.988868 6.394558 6.356298 4.320048 6.218235 9.242457 1.743762 0.000000 4.995215 4.373219 2.467080 4.770446 5.960359 6.099015 6.547260 6.843482 6.160926 3.176169 1.011786 2.171904 2.104756 2.490512 2.590444 2.078884 3.895254 4.557951 3.791311 2.791221 4.755265 4.936046 4.049793 4.789910 3.415227 5.913928 7.338143 2.827163 2.855010 0.000000 2.862298 9.513734 7.663896 10.177612 11.604835 4.000980 3.177587 2.588887 11.938276 7.416043 5.830681 3.861607 4.684943 3.401747 8.230791 7.067804 2.148452 2.162812 9.368290 8.474025 1.082340 10.738883 9.744105 10.529700 3.389430 2.731065 13.143595 4.894657 4.891826 5.808845 0.000000 5.549699 7.957843 5.114677 6.991993 9.240480 2.469998 3.455848 3.915148 8.864560 6.775348 4.519447 2.063337 4.500739 3.270416 6.224725 5.803480 3.801588 2.156803 7.355244 5.942501 3.389046 7.917755 6.854168 8.103899 1.083604 2.748419 10.238175 5.170609 5.182060 3.758144 4.302409 0.000000 11.746859 4.976565 5.859345 4.177689 2.880691 12.902499 13.708033 14.023100 2.092740 6.695320 7.386843 9.483537 8.731614 9.755297 4.976099 6.357561 11.112159 11.841429 4.199770 4.736963 12.097968 2.618081 3.708723 2.995040 10.565674 13.070118 1.093097 8.889701 9.082237 7.371385 13.131852 10.497763 0.000000 12.845693 6.246368 6.542199 4.294792 3.872866 13.202089 14.142504 14.548694 2.020576 8.057752 8.363679 10.143666 9.777856 10.621364 6.037141 7.520662 12.014879 12.429704 5.360803 5.528737 12.866861 3.242969 4.241681 4.017406 11.087028 13.532040 1.088213 10.040943 10.197986 8.150523 13.931710 10.846826 1.784978 0.000000 12.167734 4.994086 6.489041 4.757764 2.384680 12.987279 13.665807 14.249383 2.097987 7.257172 7.723265 9.678667 9.113912 10.052211 5.376094 6.804762 11.432859 12.012869 4.378968 5.261397 12.356861 2.857907 4.204196 3.012058 10.699834 13.180251 1.089707 9.470424 9.360367 7.615873 13.409683 10.551277 1.787501 1.786953 0.000000 C15H8ClF7N2O2 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 0 408.61452239999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;11;12;9;10;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8306,3.0701,-.5939;3.6291,2.1677,1.3077;1.5943,-1.0497,-1.5161;3.7988,-2.5596,-1.367;5.791,.6364,1.5118;-5.2645,-3.0211,.2766;-6.1083,-1.6034,1.6931;-6.6297,-1.4677,-.4113;5.921,-1.8446,.1026;1.4976,2.7303,-.5611;.143,.9784,-.0749;-2.0912,-.4325,.1756;-1.0724,1.7375,-.2657;-2.2866,.8584,-.0971;2.5384,.6277,-.1275;1.353,1.5525,-.2808;-3.5857,1.3777,-.2276;-4.4498,-.7993,.2133;3.6474,1.0223,.6187;2.6253,-.6063,-.7705;-4.681,.5455,-.071;4.875,-.9982,.0472;3.7601,-1.3985,-.7009;4.7811,.2263,.7199;-3.1384,-1.2454,.3287;-5.6111,-1.7283,.4386;7.261,-1.3105,.115;-1.085,2.1992,-1.2602;-1.1199,2.5724,.4428;.0384,-.0137,.0939;-5.6867,.9317,-.1757;-2.9217,-2.2853,.5428;7.3588,-.5056,-.6181;7.9011,-2.1448,-.1651;7.529,-.9453,1.1061; 0.3248820 0.0642389 0.0568551 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= 650 RedAO= T EigKep= 2.11D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 9.89D-07 NBFU= 647 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= 648 648 648 648 648 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1995.93398493223 -1995.93398493 1 1.989804128347e+03 -9.916560873661e+03 3.327509589208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414648557 LenY= 1414189551 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10949 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 690000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 67.10% of shell-pairs survive, threshold= 0.20 IRatSp=67. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 5.65D-14 1.00D-09 XBig12= 2.66D+02 7.61D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.65D-14 1.00D-09 XBig12= 8.48D+01 1.47D+00. 105 vectors produced by pass 2 Test12= 5.65D-14 1.00D-09 XBig12= 1.11D+00 7.11D-02. 105 vectors produced by pass 3 Test12= 5.65D-14 1.00D-09 XBig12= 8.61D-03 8.39D-03. 105 vectors produced by pass 4 Test12= 5.65D-14 1.00D-09 XBig12= 3.08D-05 4.84D-04. 103 vectors produced by pass 5 Test12= 5.65D-14 1.00D-09 XBig12= 5.89D-08 1.49D-05. 69 vectors produced by pass 6 Test12= 5.65D-14 1.00D-09 XBig12= 1.01D-10 6.97D-07. 3 vectors produced by pass 7 Test12= 5.65D-14 1.00D-09 XBig12= 1.44D-13 3.72D-08. 2 vectors produced by pass 8 Test12= 5.65D-14 1.00D-09 XBig12= 1.84D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 702 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.931 -13.043 225.881 11.143 -1.198 135.249 366.185 -14.986 378.852 23.328 3.001 219.418 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63396.600S 2024-09-19T21:34:40.000 -101.59112 -24.73941 -24.73763 -24.73406 -24.72578 -24.72544 -24.71966 -24.71746 -19.18823 -19.10807 -14.36242 -14.35848 -10.45915 -10.30266 -10.30175 -10.30157 -10.29666 -10.29463 -10.28680 -10.28420 -10.27322 -10.25908 -10.24684 -10.24630 -10.24610 -10.24210 -10.22862 -9.50563 -7.27039 -7.26043 -7.25995 -1.34403 -1.27192 -1.27114 -1.25805 -1.25663 -1.25582 -1.25279 -1.10390 -1.06393 -1.00848 -0.95011 -0.91759 -0.91275 -0.86977 -0.81934 -0.80709 -0.79179 -0.77353 -0.74450 -0.72363 -0.68925 -0.67744 -0.67142 -0.66425 -0.62905 -0.62195 -0.61716 -0.60541 -0.60453 -0.60114 -0.59071 -0.56165 -0.55812 -0.55339 -0.54065 -0.53455 -0.53304 -0.51887 -0.51085 -0.50281 -0.49865 -0.49829 -0.49763 -0.49126 -0.48346 -0.48102 -0.47814 -0.46564 -0.46380 -0.46154 -0.45592 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl F F F F F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H 0.516615 -0.173543 -0.169744 -0.168651 -0.181449 -0.124072 -0.062260 -0.092280 -0.189243 -0.306254 -0.156803 0.034867 -0.878172 -0.712171 1.777409 -0.132211 0.019902 -0.660544 -0.083896 -0.748078 0.868952 0.359816 -0.393486 -0.081914 -0.350765 0.798653 -0.272467 0.217892 0.204351 0.327182 0.169186 0.155278 0.156503 0.161908 0.169489 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl F F F F F F F O O N N C C C C C C C C C C C C C C C 0.516615 -0.173543 -0.169744 -0.168651 -0.181449 -0.124072 -0.062260 -0.092280 -0.189243 -0.306254 0.170378 0.034867 -0.455929 -0.712171 1.777409 -0.132211 0.019902 -0.660544 -0.083896 -0.748078 1.038138 0.359816 -0.393486 -0.081914 -0.195487 0.798653 0.215432 -0.00000 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H8ClF7N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 408.61452239999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;11;12;9;10;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8144,3.0592,-.3717;-3.5555,1.5373,-2.228;-1.7217,-.4787,1.6501;-3.9424,-1.947,1.9242;-5.7312,.0297,-1.9954;5.1823,-2.9473,1.0311;6.1209,-2.1177,-.7464;6.5386,-1.2498,1.2006;-5.9753,-1.797,.1867;-1.5107,2.7237,-.5657;-.1645,.9142,-.3327;2.0541,-.4922,.0474;1.053,1.6933,-.3567;2.2584,.8124,-.1409;-2.5654,.6019,-.2874;-1.3731,1.5227,-.4062;3.5582,1.3458,-.1324;4.4048,-.8462,.2663;-3.6286,.7075,-1.1824;-2.7062,-.3272,.7426;4.6452,.5129,.0717;-4.9187,-.9841,-.0034;-3.8498,-1.0944,.8957;-4.7696,-.0745,-1.0575;3.0931,-1.3058,.2456;5.5593,-1.7938,.4437;-7.3034,-1.3029,-.0837;1.024,2.4754,.4114;1.1506,2.2255,-1.3097;-.0691,-.0737,-.1364;5.651,.9124,.0872;2.8691,-2.3548,.3993;-7.4235,-.2917,.3136;-7.9714,-1.986,.4373;-7.515,-1.3101,-1.1526; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fluopimomide CONF12 gas 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 35 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 677 A 650 A 650 1053 677 104 104 2603.3497764523 35 35 35 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 -0.0366052789 0.000000 7.750944 0.000000 6.874074 4.739866 0.000000 9.513160 5.434233 2.676224 0.000000 10.145584 2.657220 5.442772 4.740318 0.000000 6.318006 10.348071 7.358168 9.222667 11.710114 0.000000 5.679863 10.449287 8.362782 10.412998 12.109686 2.174511 0.000000 5.334873 11.018842 8.308438 10.529054 12.743660 2.179480 2.172221 0.000000 10.942233 4.775339 4.687446 2.678493 2.856202 11.248473 12.136390 12.566871 0.000000 5.339162 2.889951 3.899981 5.824806 5.207162 8.916640 9.039549 9.148784 6.398106 0.000000 4.520381 3.934370 2.880378 5.249049 5.876683 6.734969 6.990738 7.208750 6.433201 2.267307 0.000000 3.985769 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10.159937 10.624579 3.695169 2.988424 3.572739 5.936738 4.854967 5.979320 1.393732 2.520802 7.291106 8.309492 0.000000 7.431472 3.608598 1.347438 2.355471 4.095705 8.317247 9.129119 9.302028 3.627210 3.528269 3.026129 4.813646 4.407047 5.169760 1.394257 2.553267 6.542758 7.145796 2.372124 0.000000 2.714837 8.578455 6.634195 9.123018 10.591364 3.630729 3.125262 2.822509 10.869432 6.571844 4.843349 2.779304 3.805349 2.414883 7.220064 6.121089 1.384502 1.393883 8.370552 7.429599 0.000000 9.630690 3.628296 3.634532 2.365612 2.378227 10.341847 11.122474 11.523462 1.346630 5.067391 5.129747 6.990327 6.553945 7.399790 2.852038 4.360972 8.792240 9.328390 2.432281 2.425542 9.680639 0.000000 8.809035 4.095122 2.340296 1.339147 3.627887 9.221233 10.156749 10.394118 2.348170 4.710141 4.373257 5.994938 5.777335 6.482382 2.434574 3.831323 7.867126 8.282327 2.759423 1.385671 8.684964 1.401061 0.000000 9.163805 2.332772 4.096850 3.616862 1.347246 10.566765 11.084936 11.591272 2.443154 4.323443 4.765514 6.925266 6.125292 7.142838 2.430891 3.809466 8.498627 9.301523 1.388915 2.749941 9.500507 1.400312 2.387774 0.000000 4.467030 7.642389 5.083254 7.261340 9.201877 2.770601 3.287950 3.575862 9.081918 6.171734 3.984363 1.334441 3.676847 2.309258 5.995147 5.326565 2.718500 1.390013 7.160562 5.902273 2.397287 8.022120 6.976550 8.064572 0.000000 5.221205 10.065496 7.496549 9.617546 11.694039 1.348262 1.355218 1.351998 11.537488 8.450546 6.379525 3.759984 5.753864 4.246130 8.502006 7.731722 3.767384 1.504090 9.660118 8.399933 2.508956 10.518733 9.445940 10.578143 2.521801 0.000000 11.946377 5.168317 5.902561 3.967772 2.811062 12.642759 13.465334 13.901594 1.442600 7.071166 7.479412 9.393510 8.881509 9.793164 5.110649 6.577037 11.180055 11.722330 4.330514 4.771716 12.086807 2.407282 3.595796 2.979504 10.401742 12.882883 0.000000 2.956411 5.368234 4.219005 6.819873 7.576729 6.861577 6.958128 6.701564 8.203281 2.727827 2.098396 3.162286 1.096548 2.143484 4.108746 2.705868 2.827396 4.741713 5.226061 4.677397 4.132780 6.888783 6.060707 6.498099 4.313481 6.228638 9.157832 0.000000 2.944605 4.843979 4.931902 7.335304 7.256116 6.963663 6.624609 6.885547 8.318569 2.807869 2.098475 3.169280 1.095985 2.142553 4.182058 2.771107 2.820792 4.744406 5.016064 5.059946 4.129639 6.988868 6.394558 6.356298 4.320048 6.218235 9.242457 1.743762 0.000000 4.995215 4.373219 2.467080 4.770446 5.960359 6.099015 6.547260 6.843482 6.160926 3.176169 1.011786 2.171904 2.104756 2.490512 2.590444 2.078884 3.895254 4.557951 3.791311 2.791221 4.755265 4.936046 4.049793 4.789910 3.415227 5.913928 7.338143 2.827163 2.855010 0.000000 2.862298 9.513734 7.663896 10.177612 11.604835 4.000980 3.177587 2.588887 11.938276 7.416043 5.830681 3.861607 4.684943 3.401747 8.230791 7.067804 2.148452 2.162812 9.368290 8.474025 1.082340 10.738883 9.744105 10.529700 3.389430 2.731065 13.143595 4.894657 4.891826 5.808845 0.000000 5.549699 7.957843 5.114677 6.991993 9.240480 2.469998 3.455848 3.915148 8.864560 6.775348 4.519447 2.063337 4.500739 3.270416 6.224725 5.803480 3.801588 2.156803 7.355244 5.942501 3.389046 7.917755 6.854168 8.103899 1.083604 2.748419 10.238175 5.170609 5.182060 3.758144 4.302409 0.000000 11.746859 4.976565 5.859345 4.177689 2.880691 12.902499 13.708033 14.023100 2.092740 6.695320 7.386843 9.483537 8.731614 9.755297 4.976099 6.357561 11.112159 11.841429 4.199770 4.736963 12.097968 2.618081 3.708723 2.995040 10.565674 13.070118 1.093097 8.889701 9.082237 7.371385 13.131852 10.497763 0.000000 12.845693 6.246368 6.542199 4.294792 3.872866 13.202089 14.142504 14.548694 2.020576 8.057752 8.363679 10.143666 9.777856 10.621364 6.037141 7.520662 12.014879 12.429704 5.360803 5.528737 12.866861 3.242969 4.241681 4.017406 11.087028 13.532040 1.088213 10.040943 10.197986 8.150523 13.931710 10.846826 1.784978 0.000000 12.167734 4.994086 6.489041 4.757764 2.384680 12.987279 13.665807 14.249383 2.097987 7.257172 7.723265 9.678667 9.113912 10.052211 5.376094 6.804762 11.432859 12.012869 4.378968 5.261397 12.356861 2.857907 4.204196 3.012058 10.699834 13.180251 1.089707 9.470424 9.360367 7.615873 13.409683 10.551277 1.787501 1.786953 0.000000 C15H8ClF7N2O2 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 0 408.61452239999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;11;12;9;10;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8306,3.0701,-.5939;3.6291,2.1677,1.3077;1.5943,-1.0497,-1.5161;3.7988,-2.5596,-1.367;5.791,.6364,1.5118;-5.2645,-3.0211,.2766;-6.1083,-1.6034,1.6931;-6.6297,-1.4677,-.4113;5.921,-1.8446,.1026;1.4976,2.7303,-.5611;.143,.9784,-.0749;-2.0912,-.4325,.1756;-1.0724,1.7375,-.2657;-2.2866,.8584,-.0971;2.5384,.6277,-.1275;1.353,1.5525,-.2808;-3.5857,1.3777,-.2276;-4.4498,-.7993,.2133;3.6474,1.0223,.6187;2.6253,-.6063,-.7705;-4.681,.5455,-.071;4.875,-.9982,.0472;3.7601,-1.3985,-.7009;4.7811,.2263,.7199;-3.1384,-1.2454,.3287;-5.6111,-1.7283,.4386;7.261,-1.3105,.115;-1.085,2.1992,-1.2602;-1.1199,2.5724,.4428;.0384,-.0137,.0939;-5.6867,.9317,-.1757;-2.9217,-2.2853,.5428;7.3588,-.5056,-.6181;7.9011,-2.1448,-.1651;7.529,-.9453,1.1061; 0.3248820 0.0642389 0.0568551 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= 650 RedAO= T EigKep= 2.11D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 9.89D-07 NBFU= 647 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= 648 648 648 648 648 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1995.93398493189 -1995.93398493 1 1.989804130165e+03 -9.916560875985e+03 3.327509589715e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414648557 LenY= 1414189551 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. PT486.900S 2024-09-19T21:36:06.000 -101.59112 -24.73941 -24.73763 -24.73406 -24.72578 -24.72544 -24.71966 -24.71746 -19.18823 -19.10807 -14.36242 -14.35848 -10.45915 -10.30266 -10.30175 -10.30157 -10.29666 -10.29463 -10.28680 -10.28420 -10.27322 -10.25908 -10.24684 -10.24630 -10.24610 -10.24210 -10.22862 -9.50563 -7.27039 -7.26043 -7.25995 -1.34403 -1.27192 -1.27114 -1.25805 -1.25663 -1.25582 -1.25279 -1.10390 -1.06393 -1.00848 -0.95011 -0.91759 -0.91275 -0.86977 -0.81934 -0.80709 -0.79179 -0.77353 -0.74450 -0.72363 -0.68925 -0.67744 -0.67142 -0.66425 -0.62905 -0.62195 -0.61716 -0.60541 -0.60453 -0.60114 -0.59071 -0.56165 -0.55812 -0.55339 -0.54065 -0.53455 -0.53304 -0.51887 -0.51085 -0.50281 -0.49865 -0.49829 -0.49763 -0.49126 -0.48346 -0.48102 -0.47814 -0.46564 -0.46380 -0.46154 -0.45592 -0.45520 -0.44781 -0.44596 -0.43953 -0.43787 -0.43027 -0.42026 -0.41779 -0.41279 -0.40456 -0.39657 -0.39203 -0.36607 -0.35723 -0.34267 -0.33412 -0.31457 -0.29878 -0.28593 -0.28027 -0.27287 -0.26374 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1.29850 1.32054 1.32510 1.35409 1.36490 1.37288 1.37833 1.38246 1.39050 1.40044 1.40066 1.40502 1.40851 1.41700 1.42255 1.42785 1.43107 1.44310 1.44384 1.45493 1.45756 1.46187 1.46410 1.46798 1.46963 1.48621 1.49081 1.49682 1.50157 1.50603 1.51644 1.53008 1.53618 1.54022 1.54983 1.55504 1.55739 1.56865 1.57488 1.58153 1.58723 1.59901 1.60516 1.61026 1.62015 1.63126 1.63384 1.64116 1.65814 1.67212 1.67688 1.68630 1.69678 1.70817 1.72042 1.73134 1.73676 1.74649 1.75013 1.76623 1.77704 1.78609 1.81848 1.82464 1.82971 1.83286 1.84339 1.85550 1.86602 1.87250 1.88711 1.90551 1.91359 1.91993 1.92359 1.92843 1.96373 1.98062 1.99535 2.00112 2.00297 2.00504 2.01592 2.04403 2.05637 2.06143 2.07163 2.09057 2.09713 2.11388 2.11684 2.12806 2.14942 2.16027 2.16768 2.17519 2.18402 2.19424 2.21320 2.23845 2.24931 2.25142 2.26867 2.28581 2.30328 2.31898 2.33574 2.34830 2.37075 2.40356 2.41148 2.42633 2.44797 2.45543 2.47089 2.48468 2.48510 2.52199 2.52378 2.54456 2.54870 2.56804 2.58779 2.59744 2.60275 2.61047 2.63480 2.63611 2.68012 2.70156 2.70707 2.72050 2.73196 2.74664 2.75638 2.77940 2.79522 2.81510 2.83336 2.83863 2.85182 2.85896 2.87674 2.88744 2.89247 2.93177 2.94120 2.94732 2.95397 2.96570 2.98477 3.00018 3.01928 3.02607 3.04332 3.05419 3.06637 3.07799 3.08178 3.10265 3.13936 3.14176 3.15435 3.17462 3.19963 3.21863 3.22752 3.26163 3.34206 3.34656 3.36815 3.39453 3.40249 3.43703 3.44957 3.49574 3.58628 3.62695 3.67427 3.69213 3.69593 3.71762 3.71955 3.72719 3.73162 3.73619 3.73995 3.75127 3.75548 3.75763 3.75964 3.76420 3.76793 3.77500 3.77835 3.78586 3.79304 3.79676 3.83193 3.87544 3.89540 3.90872 3.91411 3.92812 3.93198 3.93936 3.94594 3.96175 3.97200 3.98283 3.98706 3.99799 4.00293 4.02505 4.05102 4.09477 4.10012 4.14951 4.15348 4.15479 4.18449 4.18731 4.27546 4.39902 4.45153 4.68008 4.74707 4.79872 4.87191 4.87341 4.88888 4.91318 4.92663 4.95291 5.00132 5.05369 5.10924 5.23327 5.25970 5.33608 5.74007 5.77532 6.28987 6.29309 6.30915 6.32007 6.33085 6.34050 6.34921 6.36065 6.36695 6.38986 6.40357 6.42529 6.44552 6.50154 6.54395 6.61723 6.70795 6.72989 6.73360 6.81788 6.83629 9.78204 23.41235 23.46987 23.59181 23.77452 23.83812 23.84753 23.86863 23.88349 23.89166 23.94130 23.97664 23.99605 24.00748 24.07146 24.08958 25.82348 26.16057 26.65183 35.60542 35.64064 49.93934 50.03741 66.72734 66.74311 66.75771 66.76502 66.79656 66.79708 66.83540 215.77836 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 Cl F F F F F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H 0.516615 -0.173543 -0.169744 -0.168651 -0.181449 -0.124072 -0.062260 -0.092280 -0.189243 -0.306254 -0.156803 0.034868 -0.878172 -0.712171 1.777409 -0.132211 0.019901 -0.660544 -0.083896 -0.748078 0.868951 0.359816 -0.393487 -0.081913 -0.350764 0.798653 -0.272467 0.217892 0.204351 0.327182 0.169186 0.155278 0.156503 0.161908 0.169489 -0.00000 0.2339 -1.1639 0.3254 1.2310 -136.5083 -174.1242 -160.9099 -15.3116 0.6831 -2.2743 20.6725 -16.9434 -3.7291 -15.3116 0.6831 -2.2743 284.7446 -48.8251 3.6475 -41.1584 1.1658 -29.1644 -3.6567 -8.3825 12.1590 -13.8023 -15021.7858 -2946.6974 -636.2438 -520.9741 -38.2042 80.8938 25.3855 6.7194 25.4018 -3446.7998 -2982.4285 -591.8036 -31.3498 21.9429 36.9387 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction fluopimomide CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1995.9339849 RMSD=6.035e-09 Dipole=-0.0935624,-0.4737794,0.0363395 Quadrupole=15.6627845,-10.243495,-5.4192895,10.608334,-2.4312037,5.0739809 PG=C01 [X(C15H8Cl1F7N2O2)] 0 3.8143614771 3.0591974071 -0.3717027234 0 -3.5555279092 1.5372993101 -2.227959697 0 -1.721733087 -0.4787377726 1.6500713986 0 -3.9423553525 -1.9470168242 1.9242437988 0 -5.7312370766 0.0296507797 -1.9953615218 0 5.1822943202 -2.9473154618 1.0310674043 0 6.1209079842 -2.1177050746 -0.7463599565 0 6.538634633 -1.2497506575 1.2006132631 0 -5.9753084795 -1.7970320587 0.1867361403 0 -1.5107150929 2.7236941201 -0.5657249902 0 -0.1645179068 0.9142413843 -0.3326713907 0 2.0541310584 -0.492177521 0.0474414438 0 1.0529939518 1.6932729172 -0.3566573231 0 2.2584099369 0.812354291 -0.1409195918 0 -2.5653700695 0.6018560227 -0.2874428068 0 -1.3730674175 1.522747218 -0.4061914234 0 3.5582410499 1.3458147431 -0.1324252134 0 4.4047933735 -0.8461947586 0.2662899768 0 -3.6285778148 0.7074922173 -1.1823829367 0 -2.7061914724 -0.327163663 0.7426270313 0 4.6452067127 0.5129429889 0.0717215481 0 -4.9186776338 -0.9841385381 -0.0033916602 0 -3.8498493332 -1.0944256854 0.8957277329 0 -4.7696452196 -0.0744634714 -1.0575052789 0 3.0931236232 -1.3057926196 0.2455746046 0 5.5593162735 -1.7937604889 0.4437205626 0 -7.3034063886 -1.3029341831 -0.0836681386 0 1.0239698397 2.4753747409 0.4113873973 0 1.1505661571 2.2255378522 -1.3097346593 0 -0.0691395878 -0.0737270822 -0.1363728406 0 5.6510242973 0.9123821849 0.0872107829 0 2.8691320609 -2.3547833449 0.3993410445 0 -7.4235503267 -0.2916862607 0.313577254 0 -7.9713566273 -1.9860111857 0.4373459059 0 -7.5149618212 -1.3100536941 -1.1526186146 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H8ClF7N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 408.61452239999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;11;12;9;10;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8144,3.0592,-.3717;-3.5555,1.5373,-2.228;-1.7217,-.4787,1.6501;-3.9424,-1.947,1.9242;-5.7312,.0297,-1.9954;5.1823,-2.9473,1.0311;6.1209,-2.1177,-.7464;6.5386,-1.2498,1.2006;-5.9753,-1.797,.1867;-1.5107,2.7237,-.5657;-.1645,.9142,-.3327;2.0541,-.4922,.0474;1.053,1.6933,-.3567;2.2584,.8124,-.1409;-2.5654,.6019,-.2874;-1.3731,1.5227,-.4062;3.5582,1.3458,-.1324;4.4048,-.8462,.2663;-3.6286,.7075,-1.1824;-2.7062,-.3272,.7426;4.6452,.5129,.0717;-4.9187,-.9841,-.0034;-3.8498,-1.0944,.8957;-4.7696,-.0745,-1.0575;3.0931,-1.3058,.2456;5.5593,-1.7938,.4437;-7.3034,-1.3029,-.0837;1.024,2.4754,.4114;1.1506,2.2255,-1.3097;-.0691,-.0737,-.1364;5.651,.9124,.0872;2.8691,-2.3548,.3993;-7.4235,-.2917,.3136;-7.9714,-1.986,.4373;-7.515,-1.3101,-1.1526; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 fluopimomide CONF12 gas 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 35 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 677 A 650 A 650 1053 677 104 104 2603.3497764523 35 35 35 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 -0.0366052789 0.000000 7.750944 0.000000 6.874074 4.739866 0.000000 9.513160 5.434233 2.676224 0.000000 10.145584 2.657220 5.442772 4.740318 0.000000 6.318006 10.348071 7.358168 9.222667 11.710114 0.000000 5.679863 10.449287 8.362782 10.412998 12.109686 2.174511 0.000000 5.334873 11.018842 8.308438 10.529054 12.743660 2.179480 2.172221 0.000000 10.942233 4.775339 4.687446 2.678493 2.856202 11.248473 12.136390 12.566871 0.000000 5.339162 2.889951 3.899981 5.824806 5.207162 8.916640 9.039549 9.148784 6.398106 0.000000 4.520381 3.934370 2.880378 5.249049 5.876683 6.734969 6.990738 7.208750 6.433201 2.267307 0.000000 3.985769 6.384708 4.101921 6.449558 8.065811 4.096416 4.450970 4.691961 8.135966 4.840034 2.654224 0.000000 3.080767 4.976402 4.055083 6.588455 7.174871 6.364901 6.352887 6.417066 7.866037 2.770935 1.445614 2.437574 0.000000 2.742727 6.219578 4.551495 7.094260 8.239298 4.904872 4.885765 4.936832 8.643516 4.247350 2.432638 1.333796 1.508505 0.000000 6.837149 2.370880 2.373472 3.644777 3.642406 8.623305 9.113619 9.408808 4.196092 2.385778 2.421512 4.759081 3.780018 4.830593 0.000000 5.410295 2.842918 2.890627 4.906264 4.873237 8.063494 8.338362 8.536018 5.705534 1.219291 1.355093 4.001424 2.432551 3.709805 1.511201 0.000000 1.748866 7.418466 5.863822 8.445802 9.565418 4.735212 4.352028 4.170935 10.043302 5.270732 3.753037 2.381788 2.539148 1.405067 6.170585 4.942070 0.000000 4.000966 8.675773 6.291598 8.581114 10.422154 2.367298 2.363736 2.364127 10.423864 6.959138 4.933203 2.387224 4.251061 2.742912 7.140494 6.280748 2.383386 0.000000 7.847615 1.336842 3.614692 4.098293 2.354056 9.792265 10.159937 10.624579 3.695169 2.988424 3.572739 5.936738 4.854967 5.979320 1.393732 2.520802 7.291106 8.309492 0.000000 7.431472 3.608598 1.347438 2.355471 4.095705 8.317247 9.129119 9.302028 3.627210 3.528269 3.026129 4.813646 4.407047 5.169760 1.394257 2.553267 6.542758 7.145796 2.372124 0.000000 2.714837 8.578455 6.634195 9.123018 10.591364 3.630729 3.125262 2.822509 10.869432 6.571844 4.843349 2.779304 3.805349 2.414883 7.220064 6.121089 1.384502 1.393883 8.370552 7.429599 0.000000 9.630690 3.628296 3.634532 2.365612 2.378227 10.341847 11.122474 11.523462 1.346630 5.067391 5.129747 6.990327 6.553945 7.399790 2.852038 4.360972 8.792240 9.328390 2.432281 2.425542 9.680639 0.000000 8.809035 4.095122 2.340296 1.339147 3.627887 9.221233 10.156749 10.394118 2.348170 4.710141 4.373257 5.994938 5.777335 6.482382 2.434574 3.831323 7.867126 8.282327 2.759423 1.385671 8.684964 1.401061 0.000000 9.163805 2.332772 4.096850 3.616862 1.347246 10.566765 11.084936 11.591272 2.443154 4.323443 4.765514 6.925266 6.125292 7.142838 2.430891 3.809466 8.498627 9.301523 1.388915 2.749941 9.500507 1.400312 2.387774 0.000000 4.467030 7.642389 5.083254 7.261340 9.201877 2.770601 3.287950 3.575862 9.081918 6.171734 3.984363 1.334441 3.676847 2.309258 5.995147 5.326565 2.718500 1.390013 7.160562 5.902273 2.397287 8.022120 6.976550 8.064572 0.000000 5.221205 10.065496 7.496549 9.617546 11.694039 1.348262 1.355218 1.351998 11.537488 8.450546 6.379525 3.759984 5.753864 4.246130 8.502006 7.731722 3.767384 1.504090 9.660118 8.399933 2.508956 10.518733 9.445940 10.578143 2.521801 0.000000 11.946377 5.168317 5.902561 3.967772 2.811062 12.642759 13.465334 13.901594 1.442600 7.071166 7.479412 9.393510 8.881509 9.793164 5.110649 6.577037 11.180055 11.722330 4.330514 4.771716 12.086807 2.407282 3.595796 2.979504 10.401742 12.882883 0.000000 2.956411 5.368234 4.219005 6.819873 7.576729 6.861577 6.958128 6.701564 8.203281 2.727827 2.098396 3.162286 1.096548 2.143484 4.108746 2.705868 2.827396 4.741713 5.226061 4.677397 4.132780 6.888783 6.060707 6.498099 4.313481 6.228638 9.157832 0.000000 2.944605 4.843979 4.931902 7.335304 7.256116 6.963663 6.624609 6.885547 8.318569 2.807869 2.098475 3.169280 1.095985 2.142553 4.182058 2.771107 2.820792 4.744406 5.016064 5.059946 4.129639 6.988868 6.394558 6.356298 4.320048 6.218235 9.242457 1.743762 0.000000 4.995215 4.373219 2.467080 4.770446 5.960359 6.099015 6.547260 6.843482 6.160926 3.176169 1.011786 2.171904 2.104756 2.490512 2.590444 2.078884 3.895254 4.557951 3.791311 2.791221 4.755265 4.936046 4.049793 4.789910 3.415227 5.913928 7.338143 2.827163 2.855010 0.000000 2.862298 9.513734 7.663896 10.177612 11.604835 4.000980 3.177587 2.588887 11.938276 7.416043 5.830681 3.861607 4.684943 3.401747 8.230791 7.067804 2.148452 2.162812 9.368290 8.474025 1.082340 10.738883 9.744105 10.529700 3.389430 2.731065 13.143595 4.894657 4.891826 5.808845 0.000000 5.549699 7.957843 5.114677 6.991993 9.240480 2.469998 3.455848 3.915148 8.864560 6.775348 4.519447 2.063337 4.500739 3.270416 6.224725 5.803480 3.801588 2.156803 7.355244 5.942501 3.389046 7.917755 6.854168 8.103899 1.083604 2.748419 10.238175 5.170609 5.182060 3.758144 4.302409 0.000000 11.746859 4.976565 5.859345 4.177689 2.880691 12.902499 13.708033 14.023100 2.092740 6.695320 7.386843 9.483537 8.731614 9.755297 4.976099 6.357561 11.112159 11.841429 4.199770 4.736963 12.097968 2.618081 3.708723 2.995040 10.565674 13.070118 1.093097 8.889701 9.082237 7.371385 13.131852 10.497763 0.000000 12.845693 6.246368 6.542199 4.294792 3.872866 13.202089 14.142504 14.548694 2.020576 8.057752 8.363679 10.143666 9.777856 10.621364 6.037141 7.520662 12.014879 12.429704 5.360803 5.528737 12.866861 3.242969 4.241681 4.017406 11.087028 13.532040 1.088213 10.040943 10.197986 8.150523 13.931710 10.846826 1.784978 0.000000 12.167734 4.994086 6.489041 4.757764 2.384680 12.987279 13.665807 14.249383 2.097987 7.257172 7.723265 9.678667 9.113912 10.052211 5.376094 6.804762 11.432859 12.012869 4.378968 5.261397 12.356861 2.857907 4.204196 3.012058 10.699834 13.180251 1.089707 9.470424 9.360367 7.615873 13.409683 10.551277 1.787501 1.786953 0.000000 C15H8ClF7N2O2 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 0 408.61452239999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;11;12;9;10;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8306,3.0701,-.5939;3.6291,2.1677,1.3077;1.5943,-1.0497,-1.5161;3.7988,-2.5596,-1.367;5.791,.6364,1.5118;-5.2645,-3.0211,.2766;-6.1083,-1.6034,1.6931;-6.6297,-1.4677,-.4113;5.921,-1.8446,.1026;1.4976,2.7303,-.5611;.143,.9784,-.0749;-2.0912,-.4325,.1756;-1.0724,1.7375,-.2657;-2.2866,.8584,-.0971;2.5384,.6277,-.1275;1.353,1.5525,-.2808;-3.5857,1.3777,-.2276;-4.4498,-.7993,.2133;3.6474,1.0223,.6187;2.6253,-.6063,-.7705;-4.681,.5455,-.071;4.875,-.9982,.0472;3.7601,-1.3985,-.7009;4.7811,.2263,.7199;-3.1384,-1.2454,.3287;-5.6111,-1.7283,.4386;7.261,-1.3105,.115;-1.085,2.1992,-1.2602;-1.1199,2.5724,.4428;.0384,-.0137,.0939;-5.6867,.9317,-.1757;-2.9217,-2.2853,.5428;7.3588,-.5056,-.6181;7.9011,-2.1448,-.1651;7.529,-.9453,1.1061; 0.3248820 0.0642389 0.0568551 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= 650 RedAO= T EigKep= 2.11D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 9.89D-07 NBFU= 647 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= 648 648 648 648 648 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1995.93398493190 -1995.93398493 1 1.989804130164e+03 -9.916560875984e+03 3.327509589715e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414648557 LenY= 1414189551 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 4.4264 280.10 0.0313 0.000 101 105 -0.10031 102 105 0.14139 104 105 0.67606 -1995.77131620 2 Singlet-A 4.6587 266.13 0.0606 0.000 102 105 0.58523 103 105 -0.34662 104 105 -0.15080 3 Singlet-A 4.7087 263.31 0.0082 0.000 101 106 -0.12199 101 107 0.13274 102 106 0.11378 104 106 0.65014 104 107 -0.11553 4 Singlet-A 4.7211 262.62 0.0151 0.000 101 105 0.13474 102 105 0.33621 103 105 0.58761 5 Singlet-A 4.8370 256.32 0.0319 0.000 99 105 0.12430 101 105 0.37107 101 107 0.35770 104 105 0.11796 104 106 -0.17724 104 107 -0.35251 6 Singlet-A 4.9160 252.20 0.0315 0.000 99 105 0.36489 101 105 0.38979 101 107 -0.19558 102 105 -0.10809 103 105 -0.11604 103 107 0.14027 104 107 0.27542 104 108 -0.10111 7 Singlet-A 4.9322 251.38 0.0068 0.000 99 105 -0.15652 101 107 0.16117 103 106 -0.33038 103 107 0.45198 104 108 -0.23392 104 109 0.17125 8 Singlet-A 4.9675 249.59 0.0037 0.000 102 106 0.59252 103 106 -0.21058 103 107 -0.19195 104 106 -0.11778 104 108 0.10915 9 Singlet-A 5.0310 246.44 0.0009 0.000 99 106 0.12995 101 106 0.11268 102 106 0.27131 103 106 0.55751 103 107 0.22295 104 108 -0.10436 10 Singlet-A 5.0847 243.84 0.0347 0.000 98 106 0.13581 99 105 0.45768 100 105 -0.35926 101 105 -0.33623 104 107 -0.11005 PT26769.600S 2024-09-19T23:15:14.000 -101.59112 -24.73941 -24.73763 -24.73406 -24.72578 -24.72544 -24.71966 -24.71746 -19.18823 -19.10807 -14.36242 -14.35848 -10.45915 -10.30266 -10.30175 -10.30157 -10.29666 -10.29463 -10.28680 -10.28420 -10.27322 -10.25908 -10.24684 -10.24630 -10.24610 -10.24210 -10.22862 -9.50563 -7.27039 -7.26043 -7.25995 -1.34403 -1.27192 -1.27114 -1.25805 -1.25663 -1.25582 -1.25279 -1.10390 -1.06393 -1.00848 -0.95011 -0.91759 -0.91275 -0.86977 -0.81934 -0.80709 -0.79179 -0.77353 -0.74450 -0.72363 -0.68925 -0.67744 -0.67142 -0.66425 -0.62905 -0.62195 -0.61716 -0.60541 -0.60453 -0.60114 -0.59071 -0.56165 -0.55812 -0.55339 -0.54065 -0.53455 -0.53304 -0.51887 -0.51085 -0.50281 -0.49865 -0.49829 -0.49763 -0.49126 -0.48346 -0.48102 -0.47814 -0.46564 -0.46380 -0.46154 -0.45592 -0.45520 -0.44781 -0.44596 -0.43953 -0.43787 -0.43027 -0.42026 -0.41779 -0.41279 -0.40456 -0.39657 -0.39203 -0.36607 -0.35723 -0.34267 -0.33412 -0.31457 -0.29878 -0.28593 -0.28027 -0.27287 -0.26374 -0.08449 -0.07384 -0.05770 -0.03289 -0.03099 -0.01606 -0.00969 0.00096 0.01176 0.01411 0.01507 0.02022 0.02697 0.02934 0.03257 0.03725 0.04112 0.04313 0.04792 0.05331 0.05773 0.05923 0.06248 0.06705 0.07018 0.07233 0.07734 0.08374 0.08694 0.09172 0.09722 0.09800 0.10162 0.10320 0.10523 0.10800 0.11157 0.11339 0.11736 0.12036 0.12271 0.12757 0.13004 0.13407 0.13667 0.13842 0.14244 0.14817 0.14939 0.15315 0.15521 0.15849 0.16203 0.16346 0.16391 0.16790 0.17099 0.17359 0.17794 0.18156 0.18196 0.18496 0.18793 0.19379 0.19385 0.19730 0.19823 0.20302 0.20576 0.21219 0.21319 0.21629 0.21709 0.22084 0.22465 0.22632 0.23135 0.23654 0.23766 0.23904 0.24505 0.24723 0.25028 0.25253 0.25932 0.26145 0.26408 0.26724 0.27127 0.27240 0.27431 0.28399 0.28487 0.28966 0.29443 0.29950 0.30146 0.30565 0.30805 0.31199 0.31275 0.31681 0.32076 0.32592 0.32788 0.33264 0.33393 0.33567 0.34016 0.34264 0.34883 0.34997 0.35283 0.35751 0.35893 0.36107 0.36317 0.36467 0.37317 0.37951 0.38175 0.38748 0.38828 0.39655 0.39800 0.39995 0.40099 0.40398 0.40530 0.41770 0.42166 0.42528 0.42614 0.43044 0.43739 0.44073 0.44813 0.45446 0.45638 0.45876 0.46355 0.46785 0.47393 0.48291 0.49041 0.49420 0.50634 0.51057 0.51232 0.51988 0.52605 0.53260 0.53377 0.54419 0.55285 0.56001 0.56281 0.57251 0.57861 0.58747 0.59199 0.59595 0.60329 0.60759 0.61146 0.61922 0.62730 0.62816 0.63732 0.64163 0.64275 0.65147 0.65431 0.66153 0.66527 0.67106 0.67529 0.67851 0.68789 0.69918 0.70039 0.71933 0.72135 0.72843 0.73084 0.73825 0.74337 0.75099 0.75921 0.77116 0.77397 0.78690 0.80643 0.81252 0.82359 0.83223 0.84003 0.84221 0.84709 0.85776 0.86085 0.86435 0.87509 0.87971 0.88760 0.89429 0.90005 0.90871 0.91565 0.91627 0.93140 0.93663 0.93954 0.95541 0.96122 0.97264 0.97625 0.98627 0.99506 1.00119 1.02460 1.03375 1.03632 1.04022 1.04991 1.06300 1.06733 1.07509 1.08474 1.09374 1.10534 1.11309 1.12080 1.14391 1.14765 1.15734 1.16671 1.18019 1.19499 1.20545 1.21043 1.22055 1.24162 1.25202 1.25869 1.26817 1.27224 1.28114 1.29306 1.29850 1.32054 1.32510 1.35409 1.36490 1.37288 1.37833 1.38246 1.39050 1.40044 1.40066 1.40502 1.40851 1.41700 1.42255 1.42785 1.43107 1.44310 1.44384 1.45493 1.45756 1.46187 1.46410 1.46798 1.46963 1.48621 1.49081 1.49682 1.50157 1.50603 1.51644 1.53008 1.53618 1.54022 1.54983 1.55504 1.55739 1.56865 1.57488 1.58153 1.58723 1.59901 1.60516 1.61026 1.62015 1.63126 1.63384 1.64116 1.65814 1.67212 1.67688 1.68630 1.69678 1.70817 1.72042 1.73134 1.73676 1.74649 1.75013 1.76623 1.77704 1.78609 1.81848 1.82464 1.82971 1.83286 1.84339 1.85550 1.86602 1.87250 1.88711 1.90551 1.91359 1.91993 1.92359 1.92843 1.96373 1.98062 1.99535 2.00112 2.00297 2.00504 2.01592 2.04403 2.05637 2.06143 2.07163 2.09057 2.09713 2.11388 2.11684 2.12806 2.14942 2.16027 2.16768 2.17519 2.18402 2.19424 2.21320 2.23845 2.24931 2.25142 2.26867 2.28581 2.30328 2.31898 2.33574 2.34830 2.37075 2.40356 2.41148 2.42633 2.44797 2.45543 2.47089 2.48468 2.48510 2.52199 2.52378 2.54456 2.54870 2.56804 2.58779 2.59744 2.60275 2.61047 2.63480 2.63611 2.68012 2.70156 2.70707 2.72050 2.73196 2.74664 2.75638 2.77940 2.79522 2.81510 2.83336 2.83863 2.85182 2.85896 2.87674 2.88744 2.89247 2.93177 2.94120 2.94732 2.95397 2.96570 2.98477 3.00018 3.01928 3.02607 3.04332 3.05419 3.06637 3.07799 3.08178 3.10265 3.13936 3.14176 3.15435 3.17462 3.19963 3.21863 3.22752 3.26163 3.34206 3.34656 3.36815 3.39453 3.40249 3.43703 3.44957 3.49574 3.58628 3.62695 3.67427 3.69213 3.69593 3.71762 3.71955 3.72719 3.73162 3.73619 3.73995 3.75127 3.75548 3.75763 3.75964 3.76420 3.76793 3.77500 3.77835 3.78586 3.79304 3.79676 3.83193 3.87544 3.89540 3.90872 3.91411 3.92812 3.93198 3.93936 3.94594 3.96175 3.97200 3.98283 3.98706 3.99799 4.00293 4.02505 4.05102 4.09477 4.10012 4.14951 4.15348 4.15479 4.18449 4.18731 4.27546 4.39902 4.45153 4.68008 4.74707 4.79872 4.87191 4.87341 4.88888 4.91318 4.92663 4.95291 5.00132 5.05369 5.10924 5.23327 5.25970 5.33608 5.74007 5.77532 6.28987 6.29309 6.30915 6.32007 6.33085 6.34050 6.34921 6.36065 6.36695 6.38986 6.40357 6.42529 6.44552 6.50154 6.54395 6.61723 6.70795 6.72989 6.73360 6.81788 6.83629 9.78204 23.41235 23.46987 23.59181 23.77452 23.83812 23.84753 23.86863 23.88349 23.89166 23.94130 23.97664 23.99605 24.00748 24.07146 24.08958 25.82348 26.16057 26.65183 35.60542 35.64064 49.93934 50.03741 66.72734 66.74311 66.75771 66.76502 66.79656 66.79708 66.83540 215.77836 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 Cl F F F F F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H 0.516615 -0.173543 -0.169744 -0.168651 -0.181449 -0.124072 -0.062260 -0.092280 -0.189243 -0.306254 -0.156803 0.034868 -0.878172 -0.712171 1.777409 -0.132211 0.019901 -0.660544 -0.083896 -0.748078 0.868951 0.359816 -0.393487 -0.081913 -0.350764 0.798653 -0.272467 0.217892 0.204351 0.327182 0.169186 0.155278 0.156503 0.161908 0.169489 -0.00000 0.2339 -1.1639 0.3254 1.2310 -136.5083 -174.1242 -160.9099 -15.3116 0.6831 -2.2743 20.6725 -16.9434 -3.7291 -15.3116 0.6831 -2.2743 284.7446 -48.8251 3.6475 -41.1584 1.1658 -29.1644 -3.6567 -8.3825 12.1590 -13.8023 -15021.7858 -2946.6974 -636.2438 -520.9741 -38.2042 80.8938 25.3855 6.7194 25.4018 -3446.7998 -2982.4285 -591.8036 -31.3498 21.9429 36.9387 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum fluopimomide CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1995.9339849 RMSD=6.767e-09 PG=C01 [X(C15H8Cl1F7N2O2)] 0 3.8143614771 3.0591974071 -0.3717027234 0 -3.5555279092 1.5372993101 -2.227959697 0 -1.721733087 -0.4787377726 1.6500713986 0 -3.9423553525 -1.9470168242 1.9242437988 0 -5.7312370766 0.0296507797 -1.9953615218 0 5.1822943202 -2.9473154618 1.0310674043 0 6.1209079842 -2.1177050746 -0.7463599565 0 6.538634633 -1.2497506575 1.2006132631 0 -5.9753084795 -1.7970320587 0.1867361403 0 -1.5107150929 2.7236941201 -0.5657249902 0 -0.1645179068 0.9142413843 -0.3326713907 0 2.0541310584 -0.492177521 0.0474414438 0 1.0529939518 1.6932729172 -0.3566573231 0 2.2584099369 0.812354291 -0.1409195918 0 -2.5653700695 0.6018560227 -0.2874428068 0 -1.3730674175 1.522747218 -0.4061914234 0 3.5582410499 1.3458147431 -0.1324252134 0 4.4047933735 -0.8461947586 0.2662899768 0 -3.6285778148 0.7074922173 -1.1823829367 0 -2.7061914724 -0.327163663 0.7426270313 0 4.6452067127 0.5129429889 0.0717215481 0 -4.9186776338 -0.9841385381 -0.0033916602 0 -3.8498493332 -1.0944256854 0.8957277329 0 -4.7696452196 -0.0744634714 -1.0575052789 0 3.0931236232 -1.3057926196 0.2455746046 0 5.5593162735 -1.7937604889 0.4437205626 0 -7.3034063886 -1.3029341831 -0.0836681386 0 1.0239698397 2.4753747409 0.4113873973 0 1.1505661571 2.2255378522 -1.3097346593 0 -0.0691395878 -0.0737270822 -0.1363728406 0 5.6510242973 0.9123821849 0.0872107829 0 2.8691320609 -2.3547833449 0.3993410445 0 -7.4235503267 -0.2916862607 0.313577254 0 -7.9713566273 -1.9860111857 0.4373459059 0 -7.5149618212 -1.3100536941 -1.1526186146 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H8ClF7N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 408.61452239999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;11;12;9;10;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8144,3.0592,-.3717;-3.5555,1.5373,-2.228;-1.7217,-.4787,1.6501;-3.9424,-1.947,1.9242;-5.7312,.0297,-1.9954;5.1823,-2.9473,1.0311;6.1209,-2.1177,-.7464;6.5386,-1.2498,1.2006;-5.9753,-1.797,.1867;-1.5107,2.7237,-.5657;-.1645,.9142,-.3327;2.0541,-.4922,.0474;1.053,1.6933,-.3567;2.2584,.8124,-.1409;-2.5654,.6019,-.2874;-1.3731,1.5227,-.4062;3.5582,1.3458,-.1324;4.4048,-.8462,.2663;-3.6286,.7075,-1.1824;-2.7062,-.3272,.7426;4.6452,.5129,.0717;-4.9187,-.9841,-.0034;-3.8498,-1.0944,.8957;-4.7696,-.0745,-1.0575;3.0931,-1.3058,.2456;5.5593,-1.7938,.4437;-7.3034,-1.3029,-.0837;1.024,2.4754,.4114;1.1506,2.2255,-1.3097;-.0691,-.0737,-.1364;5.651,.9124,.0872;2.8691,-2.3548,.3993;-7.4235,-.2917,.3136;-7.9714,-1.986,.4373;-7.515,-1.3101,-1.1526; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fluopimomide CONF12 gas 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 35 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1295 A 1133 A 1133 1671 1295 104 104 2603.3497764523 35 35 35 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 -0.0366052789 0.000000 7.750944 0.000000 6.874074 4.739866 0.000000 9.513160 5.434233 2.676224 0.000000 10.145584 2.657220 5.442772 4.740318 0.000000 6.318006 10.348071 7.358168 9.222667 11.710114 0.000000 5.679863 10.449287 8.362782 10.412998 12.109686 2.174511 0.000000 5.334873 11.018842 8.308438 10.529054 12.743660 2.179480 2.172221 0.000000 10.942233 4.775339 4.687446 2.678493 2.856202 11.248473 12.136390 12.566871 0.000000 5.339162 2.889951 3.899981 5.824806 5.207162 8.916640 9.039549 9.148784 6.398106 0.000000 4.520381 3.934370 2.880378 5.249049 5.876683 6.734969 6.990738 7.208750 6.433201 2.267307 0.000000 3.985769 6.384708 4.101921 6.449558 8.065811 4.096416 4.450970 4.691961 8.135966 4.840034 2.654224 0.000000 3.080767 4.976402 4.055083 6.588455 7.174871 6.364901 6.352887 6.417066 7.866037 2.770935 1.445614 2.437574 0.000000 2.742727 6.219578 4.551495 7.094260 8.239298 4.904872 4.885765 4.936832 8.643516 4.247350 2.432638 1.333796 1.508505 0.000000 6.837149 2.370880 2.373472 3.644777 3.642406 8.623305 9.113619 9.408808 4.196092 2.385778 2.421512 4.759081 3.780018 4.830593 0.000000 5.410295 2.842918 2.890627 4.906264 4.873237 8.063494 8.338362 8.536018 5.705534 1.219291 1.355093 4.001424 2.432551 3.709805 1.511201 0.000000 1.748866 7.418466 5.863822 8.445802 9.565418 4.735212 4.352028 4.170935 10.043302 5.270732 3.753037 2.381788 2.539148 1.405067 6.170585 4.942070 0.000000 4.000966 8.675773 6.291598 8.581114 10.422154 2.367298 2.363736 2.364127 10.423864 6.959138 4.933203 2.387224 4.251061 2.742912 7.140494 6.280748 2.383386 0.000000 7.847615 1.336842 3.614692 4.098293 2.354056 9.792265 10.159937 10.624579 3.695169 2.988424 3.572739 5.936738 4.854967 5.979320 1.393732 2.520802 7.291106 8.309492 0.000000 7.431472 3.608598 1.347438 2.355471 4.095705 8.317247 9.129119 9.302028 3.627210 3.528269 3.026129 4.813646 4.407047 5.169760 1.394257 2.553267 6.542758 7.145796 2.372124 0.000000 2.714837 8.578455 6.634195 9.123018 10.591364 3.630729 3.125262 2.822509 10.869432 6.571844 4.843349 2.779304 3.805349 2.414883 7.220064 6.121089 1.384502 1.393883 8.370552 7.429599 0.000000 9.630690 3.628296 3.634532 2.365612 2.378227 10.341847 11.122474 11.523462 1.346630 5.067391 5.129747 6.990327 6.553945 7.399790 2.852038 4.360972 8.792240 9.328390 2.432281 2.425542 9.680639 0.000000 8.809035 4.095122 2.340296 1.339147 3.627887 9.221233 10.156749 10.394118 2.348170 4.710141 4.373257 5.994938 5.777335 6.482382 2.434574 3.831323 7.867126 8.282327 2.759423 1.385671 8.684964 1.401061 0.000000 9.163805 2.332772 4.096850 3.616862 1.347246 10.566765 11.084936 11.591272 2.443154 4.323443 4.765514 6.925266 6.125292 7.142838 2.430891 3.809466 8.498627 9.301523 1.388915 2.749941 9.500507 1.400312 2.387774 0.000000 4.467030 7.642389 5.083254 7.261340 9.201877 2.770601 3.287950 3.575862 9.081918 6.171734 3.984363 1.334441 3.676847 2.309258 5.995147 5.326565 2.718500 1.390013 7.160562 5.902273 2.397287 8.022120 6.976550 8.064572 0.000000 5.221205 10.065496 7.496549 9.617546 11.694039 1.348262 1.355218 1.351998 11.537488 8.450546 6.379525 3.759984 5.753864 4.246130 8.502006 7.731722 3.767384 1.504090 9.660118 8.399933 2.508956 10.518733 9.445940 10.578143 2.521801 0.000000 11.946377 5.168317 5.902561 3.967772 2.811062 12.642759 13.465334 13.901594 1.442600 7.071166 7.479412 9.393510 8.881509 9.793164 5.110649 6.577037 11.180055 11.722330 4.330514 4.771716 12.086807 2.407282 3.595796 2.979504 10.401742 12.882883 0.000000 2.956411 5.368234 4.219005 6.819873 7.576729 6.861577 6.958128 6.701564 8.203281 2.727827 2.098396 3.162286 1.096548 2.143484 4.108746 2.705868 2.827396 4.741713 5.226061 4.677397 4.132780 6.888783 6.060707 6.498099 4.313481 6.228638 9.157832 0.000000 2.944605 4.843979 4.931902 7.335304 7.256116 6.963663 6.624609 6.885547 8.318569 2.807869 2.098475 3.169280 1.095985 2.142553 4.182058 2.771107 2.820792 4.744406 5.016064 5.059946 4.129639 6.988868 6.394558 6.356298 4.320048 6.218235 9.242457 1.743762 0.000000 4.995215 4.373219 2.467080 4.770446 5.960359 6.099015 6.547260 6.843482 6.160926 3.176169 1.011786 2.171904 2.104756 2.490512 2.590444 2.078884 3.895254 4.557951 3.791311 2.791221 4.755265 4.936046 4.049793 4.789910 3.415227 5.913928 7.338143 2.827163 2.855010 0.000000 2.862298 9.513734 7.663896 10.177612 11.604835 4.000980 3.177587 2.588887 11.938276 7.416043 5.830681 3.861607 4.684943 3.401747 8.230791 7.067804 2.148452 2.162812 9.368290 8.474025 1.082340 10.738883 9.744105 10.529700 3.389430 2.731065 13.143595 4.894657 4.891826 5.808845 0.000000 5.549699 7.957843 5.114677 6.991993 9.240480 2.469998 3.455848 3.915148 8.864560 6.775348 4.519447 2.063337 4.500739 3.270416 6.224725 5.803480 3.801588 2.156803 7.355244 5.942501 3.389046 7.917755 6.854168 8.103899 1.083604 2.748419 10.238175 5.170609 5.182060 3.758144 4.302409 0.000000 11.746859 4.976565 5.859345 4.177689 2.880691 12.902499 13.708033 14.023100 2.092740 6.695320 7.386843 9.483537 8.731614 9.755297 4.976099 6.357561 11.112159 11.841429 4.199770 4.736963 12.097968 2.618081 3.708723 2.995040 10.565674 13.070118 1.093097 8.889701 9.082237 7.371385 13.131852 10.497763 0.000000 12.845693 6.246368 6.542199 4.294792 3.872866 13.202089 14.142504 14.548694 2.020576 8.057752 8.363679 10.143666 9.777856 10.621364 6.037141 7.520662 12.014879 12.429704 5.360803 5.528737 12.866861 3.242969 4.241681 4.017406 11.087028 13.532040 1.088213 10.040943 10.197986 8.150523 13.931710 10.846826 1.784978 0.000000 12.167734 4.994086 6.489041 4.757764 2.384680 12.987279 13.665807 14.249383 2.097987 7.257172 7.723265 9.678667 9.113912 10.052211 5.376094 6.804762 11.432859 12.012869 4.378968 5.261397 12.356861 2.857907 4.204196 3.012058 10.699834 13.180251 1.089707 9.470424 9.360367 7.615873 13.409683 10.551277 1.787501 1.786953 0.000000 C15H8ClF7N2O2 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 0 408.61452239999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;11;12;9;10;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8306,3.0701,-.5939;3.6291,2.1677,1.3077;1.5943,-1.0497,-1.5161;3.7988,-2.5596,-1.367;5.791,.6364,1.5118;-5.2645,-3.0211,.2766;-6.1083,-1.6034,1.6931;-6.6297,-1.4677,-.4113;5.921,-1.8446,.1026;1.4976,2.7303,-.5611;.143,.9784,-.0749;-2.0912,-.4325,.1756;-1.0724,1.7375,-.2657;-2.2866,.8584,-.0971;2.5384,.6277,-.1275;1.353,1.5525,-.2808;-3.5857,1.3777,-.2276;-4.4498,-.7993,.2133;3.6474,1.0223,.6187;2.6253,-.6063,-.7705;-4.681,.5455,-.071;4.875,-.9982,.0472;3.7601,-1.3985,-.7009;4.7811,.2263,.7199;-3.1384,-1.2454,.3287;-5.6111,-1.7283,.4386;7.261,-1.3105,.115;-1.085,2.1992,-1.2602;-1.1199,2.5724,.4428;.0384,-.0137,.0939;-5.6867,.9317,-.1757;-2.9217,-2.2853,.5428;7.3588,-.5056,-.6181;7.9011,-2.1448,-.1651;7.529,-.9453,1.1061; 0.3248820 0.0642389 0.0568551 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= 1133 RedAO= T EigKep= 1.35D-06 NBF= 1133 NBsUse= 1129 1.00D-06 EigRej= 6.52D-07 NBFU= 1129 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= 1205 1205 1205 1205 1205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1995.93635238807 -1995.98950621991 -0.053153831842 -1996.04244534053 -0.052939120619 -1996.04350402305 -0.001058682519 -1996.04364757146 -0.000143548404 -1996.04365381200 -0.000006240544 -1996.04365649990 -0.000002687897 -1996.04365658207 -0.000000082178 -1996.04365660989 -0.000000027816 -1996.04365661154 -0.000000001649 -1996.04365661183 -0.000000000286 -1996.04365661176 0.000000000067 -1996.04365661 12 1.989241002335e+03 -9.916930005271e+03 3.328332175151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412201941 LenY= 1410523621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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19.80715 19.83499 19.84706 24.13013 24.19606 24.27820 24.41149 24.48862 24.89391 24.91941 24.97743 25.14320 25.18029 25.32291 25.35343 25.37316 25.63898 25.73168 26.08688 27.11402 28.37984 36.14040 36.31272 50.22646 50.47293 66.94731 66.97859 67.00321 67.01331 67.03174 67.05191 67.05690 216.07694 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 Cl F F F F F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H -0.250927 -0.553003 -0.533883 -0.534816 -0.523808 -0.510072 -0.441580 -0.475718 -0.687268 -0.784381 -0.759128 -1.103542 -0.046755 -0.078153 1.214990 0.964379 0.867150 0.145835 -0.094857 0.108534 0.048683 0.613303 0.177212 0.313818 0.087017 1.490502 -0.130414 0.191705 0.190015 0.287515 0.155170 0.169358 0.165972 0.149746 0.167396 -0.00000 0.2029 -1.3070 0.3445 1.3668 -135.7903 -172.5194 -159.6816 -14.8598 0.8097 -1.9282 20.2068 -16.5223 -3.6845 -14.8598 0.8097 -1.9282 270.2993 -50.9794 3.9704 -38.4812 -2.2900 -26.7380 -3.7782 -8.7056 12.1393 -12.6477 -14976.2877 -2924.9660 -629.8004 -490.9401 -31.5416 84.9256 27.9751 5.2843 26.1601 -3412.1644 -2956.6116 -587.2674 -27.2028 21.3953 38.7411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 ALCAMI 2024-09-20T00:00:00.000 0 Single Point fluopimomide CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1996.0436566 RMSD=5.855e-09 Dipole=-0.0819893,-0.5291193,0.0497507 Quadrupole=15.2969247,-10.1351394,-5.1617854,10.3420764,-2.2566616,4.7738581 PG=C01 [X(C15H8Cl1F7N2O2)] 0 3.8143614771 3.0591974071 -0.3717027234 0 -3.5555279092 1.5372993101 -2.227959697 0 -1.721733087 -0.4787377726 1.6500713986 0 -3.9423553525 -1.9470168242 1.9242437988 0 -5.7312370766 0.0296507797 -1.9953615218 0 5.1822943202 -2.9473154618 1.0310674043 0 6.1209079842 -2.1177050746 -0.7463599565 0 6.538634633 -1.2497506575 1.2006132631 0 -5.9753084795 -1.7970320587 0.1867361403 0 -1.5107150929 2.7236941201 -0.5657249902 0 -0.1645179068 0.9142413843 -0.3326713907 0 2.0541310584 -0.492177521 0.0474414438 0 1.0529939518 1.6932729172 -0.3566573231 0 2.2584099369 0.812354291 -0.1409195918 0 -2.5653700695 0.6018560227 -0.2874428068 0 -1.3730674175 1.522747218 -0.4061914234 0 3.5582410499 1.3458147431 -0.1324252134 0 4.4047933735 -0.8461947586 0.2662899768 0 -3.6285778148 0.7074922173 -1.1823829367 0 -2.7061914724 -0.327163663 0.7426270313 0 4.6452067127 0.5129429889 0.0717215481 0 -4.9186776338 -0.9841385381 -0.0033916602 0 -3.8498493332 -1.0944256854 0.8957277329 0 -4.7696452196 -0.0744634714 -1.0575052789 0 3.0931236232 -1.3057926196 0.2455746046 0 5.5593162735 -1.7937604889 0.4437205626 0 -7.3034063886 -1.3029341831 -0.0836681386 0 1.0239698397 2.4753747409 0.4113873973 0 1.1505661571 2.2255378522 -1.3097346593 0 -0.0691395878 -0.0737270822 -0.1363728406 0 5.6510242973 0.9123821849 0.0872107829 0 2.8691320609 -2.3547833449 0.3993410445 0 -7.4235503267 -0.2916862607 0.313577254 0 -7.9713566273 -1.9860111857 0.4373459059 0 -7.5149618212 -1.3100536941 -1.1526186146