Gaussian 16 GINC-VELLON ALCAMI Optimization Pyridalyl CONF66 water EM64L-G16RevC.01 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 124 124 754 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C18H14Cl4F3NO3)] C1[X(C18H14Cl4F3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 477.0047095999997 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9447,1.99,-3.0608;-1.7476,3.8473,1.9873;5.6767,-2.3016,-.1575;3.6829,-2.428,-2.2418;1.7275,-2.2024,2.1494;.5853,-4.0124,1.9833;1.5992,-3.2284,.2601;-2.9718,3.4666,-.6357;-3.6052,.1393,.2304;1.7163,.6956,.2228;-1.9958,-.5465,1.7128;-4.8303,2.1875,.4319;-4.201,2.7493,-.8294;-4.0459,1.1209,1.1704;-1.8262,2.7674,-.4757;-1.2354,2.0156,-1.4856;-1.1215,2.8444,.729;-2.5345,-.6007,.5116;.5817,1.3641,-.0681;-.0572,1.3078,-1.2989;.0575,2.1618,.9455;-2.0395,-1.4145,-.5146;-.3129,-2.077,.9971;-.9169,-2.1627,-.259;-.899,-1.2587,1.9436;.8968,-2.8745,1.3418;2.3396,-.0347,-.8188;3.5818,-.6364,-.2519;4.2242,-1.651,-.8055;-5.0427,2.9872,1.1449;-5.7997,1.7868,.1226;-4.8805,3.4842,-1.2594;-4.0793,1.9614,-1.5724;-4.6801,.6491,1.9252;-3.1967,1.5495,1.6973;.338,.7312,-2.1228;.5676,2.2344,1.8969;-2.5238,-1.4377,-1.4809;-.5111,-2.7961,-1.0363;-.484,-1.1667,2.9405;2.5937,.6316,-1.6526;1.6666,-.8047,-1.2097;4.0006,-.1854,.6398; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6470699/Gau-3606891.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6470699/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Pyridalyl CONF66 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7277 1.7265 1.7184 1.7204 1.3394 1.3429 1.3375 1.4362 1.3516 1.4288 1.3315 1.3486 1.4166 1.3176 1.328 1.5174 1.5161 1.0922 1.0936 1.0894 1.0898 1.0929 1.0874 1.3908 1.3978 1.3871 1.3794 1.4001 1.3879 1.3924 1.0806 1.082 1.3731 1.0812 1.3963 1.3817 1.4894 1.0818 1.0837 1.4922 1.0972 1.0948 1.3224 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 118.8811 119.3997 117.8429 118.2977 116.7962 110.623 105.5583 107.3205 109.793 106.2887 115.325 104.4843 110.9469 108.6102 110.2009 106.7562 108.8114 109.6851 110.4039 109.8709 111.2713 106.7783 123.6221 120.0578 116.1963 119.7157 117.6362 122.6109 118.5092 118.878 122.61 119.8943 116.9046 123.2007 123.9545 116.3419 119.6985 119.324 118.7087 121.9666 119.4116 120.5172 120.0678 117.9894 120.6099 121.3953 117.9783 121.7804 120.2022 119.1861 119.4716 121.3379 123.2902 115.5081 121.2 106.3228 107.1369 112.003 106.4968 112.0804 112.398 107.1452 110.3425 110.7748 109.9271 111.3297 107.3461 123.6944 117.8146 118.4356 114.1938 122.9026 122.9028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 12 32 33 16 17 12 34 35 11 22 20 21 28 41 42 9 22 23 40 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 1 20 1 20 2 21 2 21 19 36 19 36 19 37 19 37 24 38 24 38 16 36 16 36 17 37 17 37 23 39 23 39 22 39 22 39 11 40 11 40 5 6 7 5 6 7 29 43 29 43 29 43 3 4 3 4 79.4435 -161.4197 -46.7288 68.1156 -116.0866 155.6956 -84.0898 33.3093 8.6917 -171.5347 4.4319 -174.7324 178.2142 58.559 -60.1745 -177.4825 2.7586 -1.5569 178.9274 -64.2957 178.8754 62.2569 58.8272 -58.0017 -174.6202 173.4006 56.5717 -60.0467 -47.9575 -168.0571 73.903 -172.7661 67.1343 -50.9056 72.1162 -47.9834 -166.0233 2.1417 179.87 -173.8051 3.9232 -0.1155 -179.4934 175.9852 -3.3926 176.4879 -3.2086 -1.2851 179.0184 -179.1447 1.5311 0.2309 -179.0933 178.4618 -0.7069 -1.7727 179.0587 178.7778 -1.536 -2.0845 177.6017 -178.2068 1.1204 2.5912 -178.0815 -0.4518 -179.6966 178.7099 -0.5348 1.5357 -179.2341 179.2653 -1.5045 -0.5655 178.9235 -178.3324 1.1566 144.8083 -95.7827 24.1264 -37.5116 81.8974 -158.1935 161.419 -21.3347 -78.6598 98.5865 40.157 -142.5966 178.3412 -1.3083 1.1108 -178.5386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 783 A 754 A 1224 783 3759.9312410297 43 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= 754 RedAO= T EigKep= 1.03D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 6.29D-07 NBFU= 751 Berny optimization. local minimum Step number 35 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00250 0.00394 0.00617 0.01355 0.01396 0.01746 0.01796 0.01912 0.02164 0.02191 0.02237 0.02251 0.02260 0.02267 0.02274 0.02292 0.02310 0.02395 0.02441 0.02612 0.02683 0.02905 0.03129 0.03382 0.03466 0.03758 0.04336 0.04818 0.05102 0.05407 0.05765 0.05919 0.06990 0.07333 0.07953 0.08923 0.09450 0.10963 0.11250 0.11382 0.11479 0.11934 0.12857 0.13719 0.13861 0.15160 0.15880 0.15972 0.15999 0.16009 0.16065 0.16134 0.17481 0.20540 0.21468 0.22436 0.22561 0.22822 0.23449 0.23571 0.23821 0.24186 0.24426 0.24833 0.24877 0.24984 0.25031 0.25158 0.25169 0.25223 0.26000 0.27024 0.27747 0.29015 0.30166 0.32064 0.32692 0.32925 0.33066 0.33440 0.33725 0.33939 0.34232 0.34394 0.34442 0.34565 0.34595 0.34859 0.34976 0.35422 0.35608 0.35615 0.35751 0.35760 0.35841 0.35948 0.36234 0.37910 0.41514 0.42663 0.42886 0.43441 0.44720 0.45271 0.46968 0.47548 0.48176 0.48518 0.49296 0.50009 0.52660 0.53676 0.56490 0.57275 0.57504 0.58917 0.59572 0.60318 0.62483 0.76539 0.87207 7.68602 -5.20377732e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.32359 3.32136 3.30252 3.30331 2.56020 2.58393 2.56120 2.76186 2.58889 2.74159 2.54725 2.58347 2.71049 2.51167 2.53348 2.87891 2.87611 2.06670 2.07041 2.05868 2.05717 2.06440 2.05235 2.64347 2.65629 2.63122 2.61437 2.65785 2.63207 2.63894 2.04013 2.04408 2.60250 2.04398 2.65149 2.61993 2.82114 2.04635 2.04829 2.82836 2.07217 2.06866 2.50419 2.04760 2.06935 2.08118 2.05887 2.05213 2.02313 1.92689 1.84683 1.88203 1.90948 1.86995 2.00735 1.80554 1.91314 1.91295 1.92710 1.89141 1.88737 1.89937 1.90260 1.93471 1.95543 1.88356 2.16064 2.09483 2.02550 2.09242 2.04768 2.14288 2.07490 2.06750 2.14072 2.09499 2.02815 2.16004 2.16745 2.01857 2.09716 2.07625 2.07782 2.12911 2.08143 2.11127 2.09029 2.06095 2.09157 2.13048 2.07281 2.11016 2.09924 2.07174 2.10431 2.10702 2.14838 2.02903 2.10577 1.84754 1.86716 1.96726 1.84478 1.96127 1.96664 1.86303 1.91597 1.92379 1.94023 1.93153 1.88955 2.15935 2.04972 2.07403 1.99621 2.14518 2.14179 1.32868 -2.86903 -0.85460 1.20848 -2.00745 2.71454 -1.46568 0.58458 0.17990 -2.96168 0.05676 -3.08341 -3.10799 1.07052 -1.00937 -3.11472 0.02686 -0.02479 3.12328 -1.17094 3.08738 1.00505 0.97506 -1.04981 -3.13214 2.99275 0.96788 -1.11445 -0.84617 -2.92691 1.25101 -3.01555 1.18689 -0.91838 1.23952 -0.84123 -2.94649 0.01888 3.13842 -3.05107 0.06847 0.02424 -3.12984 3.09708 -0.05701 3.09399 -0.04878 -0.02608 3.11433 3.13265 0.01257 0.00350 -3.11657 3.13013 0.00896 -0.01145 -3.13262 3.11160 -0.02878 -0.03147 3.11134 -3.10059 0.01974 0.04235 -3.12049 -0.00670 -3.13231 3.11399 -0.01162 0.00846 3.13405 3.10295 -0.05465 0.00760 -3.14075 -3.08719 0.04764 2.66790 -1.52938 0.55250 -0.52150 1.56439 -2.63691 3.04755 -0.08081 -1.14655 2.00827 0.95392 -2.17444 -3.12448 0.01421 0.00371 -3.14079 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00006 -0.00005 -0.00001 -0.00000 -0.00004 0.00004 -0.00041 -0.00040 -0.00042 0.00018 0.00012 0.00001 0.00000 -0.00002 0.00021 0.00019 0.00015 0.00019 -0.00033 -0.00029 -0.00031 0.00002 0.00003 -0.00001 0.00008 0.00003 0.00002 0.00001 0.00007 0.00006 0.00005 0.00003 0.00003 0.00002 0.00009 0.00008 0.00009 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 -0.00012 -0.00009 -0.00006 -0.00003 0.00006 0.00009 -0.00000 0.00003 0.00003 0.00013 0.00000 0.00010 0.00003 -0.00004 -0.00001 -0.00007 -0.00004 -0.00001 -0.00005 -0.00003 0.00007 -0.00002 0.00003 -0.00007 -0.00007 -0.00000 -0.00002 0.00004 0.00006 0.00004 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00004 0.00002 -0.00008 -0.00004 -0.00014 -0.00053 -0.00057 -0.00052 -0.00047 -0.00051 -0.00047 -0.00028 -0.00033 -0.00031 -0.00036 -0.00031 -0.00035 -0.00004 0.00000 0.00001 0.00005 3.32356 3.32134 3.30256 3.30326 2.56024 2.58398 2.56110 2.76191 2.58886 2.74159 2.54722 2.58345 2.71048 2.51170 2.53344 2.87888 2.87611 2.06669 2.07041 2.05868 2.05716 2.06440 2.05235 2.64347 2.65631 2.63121 2.61437 2.65783 2.63207 2.63895 2.04014 2.04408 2.60251 2.04398 2.65146 2.61994 2.82113 2.04635 2.04829 2.82836 2.07217 2.06866 2.50418 2.04759 2.06935 2.08112 2.05895 2.05213 2.02319 1.92689 1.84680 1.88203 1.90946 1.86993 2.00741 1.80552 1.91310 1.91293 1.92710 1.89142 1.88741 1.89937 1.90257 1.93468 1.95545 1.88356 2.16062 2.09486 2.02549 2.09240 2.04769 2.14290 2.07489 2.06751 2.14072 2.09496 2.02819 2.16003 2.16747 2.01855 2.09716 2.07625 2.07785 2.12909 2.08143 2.11127 2.09029 2.06095 2.09157 2.13047 2.07282 2.11021 2.09920 2.07174 2.10430 2.10704 2.14838 2.02903 2.10576 1.84753 1.86717 1.96722 1.84481 1.96127 1.96665 1.86298 1.91597 1.92382 1.94022 1.93155 1.88955 2.15942 2.04967 2.07402 1.99621 2.14514 2.14183 1.32827 -2.86943 -0.85502 1.20866 -2.00733 2.71455 -1.46568 0.58456 0.18011 -2.96148 0.05691 -3.08322 -3.10831 1.07023 -1.00969 -3.11470 0.02689 -0.02480 3.12337 -1.17091 3.08740 1.00506 0.97513 -1.04974 -3.13208 2.99278 0.96791 -1.11443 -0.84608 -2.92683 1.25110 -3.01550 1.18693 -0.91833 1.23960 -0.84116 -2.94642 0.01876 3.13834 -3.05114 0.06844 0.02430 -3.12975 3.09708 -0.05697 3.09403 -0.04865 -0.02608 3.11443 3.13268 0.01254 0.00349 -3.11665 3.13009 0.00894 -0.01151 -3.13265 3.11167 -0.02880 -0.03144 3.11127 -3.10066 0.01974 0.04233 -3.12045 -0.00664 -3.13227 3.11402 -0.01161 0.00842 3.13403 3.10296 -0.05462 0.00761 -3.14083 -3.08724 0.04751 2.66737 -1.52995 0.55197 -0.52198 1.56388 -2.63738 3.04727 -0.08114 -1.14687 2.00792 0.95361 -2.17480 -3.12451 0.01421 0.00372 -3.14075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.001766 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.601894e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7588 1.7576 1.7476 1.748 1.3548 1.3674 1.3553 1.4615 1.37 1.4508 1.3479 1.3671 1.4343 1.3291 1.3407 1.5235 1.522 1.0936 1.0956 1.0894 1.0886 1.0924 1.0861 1.3989 1.4056 1.3924 1.3835 1.4065 1.3928 1.3965 1.0796 1.0817 1.3772 1.0816 1.4031 1.3864 1.4929 1.0829 1.0839 1.4967 1.0965 1.0947 1.3252 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 118.565 119.2426 117.9648 117.5785 115.9168 110.4025 105.8158 107.8324 109.4049 107.1401 115.0124 103.4497 109.6151 109.6038 110.4147 108.3697 108.1381 108.8259 109.0109 110.8505 112.0379 107.9202 123.7955 120.0249 116.0528 119.8868 117.3236 122.7782 118.8829 118.4592 122.6541 120.0343 116.2044 123.7613 124.186 115.6554 120.1586 118.9603 119.0505 121.9892 119.257 120.9667 119.7649 118.0835 119.838 122.0676 118.7635 120.9033 120.2778 118.7021 120.5679 120.7235 123.0929 116.2546 120.6515 105.8564 106.9806 112.7154 105.6979 112.3725 112.6803 106.7436 109.7768 110.2252 111.167 110.6687 108.2634 123.7219 117.4405 118.8334 114.3745 122.9099 122.7154 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 12 32 33 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-124.5864 -179.0195 0.8139 0.2124 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0658597800 PCM SMD-Coulomb. 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7.447871 6.833732 8.248682 9.191795 3.066217 2.460088 1.766170 0.000000 5.782298 4.368214 10.823423 9.961493 7.035499 7.106175 7.606660 4.202402 2.078714 6.512946 2.959352 2.166423 3.506053 1.092433 4.262278 4.967773 4.328595 2.873622 5.577938 5.577624 5.012667 4.170131 5.253272 5.212159 4.262741 6.648475 7.439441 8.459749 9.509390 2.524516 2.424557 4.296963 3.764625 0.000000 4.799831 2.835259 9.672495 8.862456 6.281956 6.840166 6.933846 3.033943 2.076251 5.031873 2.439226 2.176317 2.959636 1.086057 2.755765 3.607756 2.583287 2.547547 4.005518 4.157070 3.295974 3.873251 4.710920 4.790135 3.677137 6.079555 6.091383 7.164866 8.311400 2.439719 3.063096 3.926178 3.335031 1.761548 0.000000 2.793937 5.609447 6.521577 4.651845 5.177615 6.027808 4.520982 4.576959 4.598502 2.741532 4.425644 5.939149 5.181722 5.405274 3.412197 2.136374 3.851981 3.992705 2.167645 1.079592 3.408200 3.530681 3.992068 3.534282 4.389842 4.771289 2.542211 4.025456 4.791678 6.635329 6.655836 6.031748 4.663492 6.329057 5.056155 0.000000 5.606687 2.845478 7.171296 7.053614 5.113497 6.762326 6.203389 4.553602 5.110963 2.542430 3.967423 5.574995 5.551490 4.801832 3.425979 3.850558 2.150349 4.650313 2.149402 3.395127 1.081681 5.413869 4.887297 5.517434 4.075498 5.606043 3.972623 4.691516 6.013762 5.606689 6.620669 6.440671 5.839838 5.433519 3.771539 4.303580 0.000000 3.611656 6.569769 8.673015 6.822162 5.710801 5.270268 4.869699 4.995041 2.554310 5.351864 3.372627 4.684963 4.492096 3.992262 4.447783 3.707038 5.203598 2.159147 4.661801 3.821139 5.312521 1.081628 3.391487 2.155983 3.811678 4.670106 5.358003 6.536183 7.128665 5.716151 4.840110 5.365174 3.615102 4.550666 4.383559 3.720437 6.169968 0.000000 5.139522 7.715566 6.623518 4.856321 3.986605 3.329162 2.549194 6.789856 4.475949 4.715670 3.878500 6.786743 6.651370 5.764477 5.840526 4.876693 6.194070 3.380992 4.695679 4.209275 5.714726 2.141522 2.166529 1.082882 3.389528 2.746133 4.226147 4.990736 5.249161 7.704782 7.108174 7.613857 5.882726 6.206518 5.808152 3.731365 6.348234 2.502222 0.000000 6.718917 5.603939 6.560342 6.553203 2.500425 3.325182 3.948916 6.456853 4.379202 3.755643 2.063459 6.111130 6.634788 4.653732 5.412558 5.360094 4.785710 3.248761 3.950238 4.694935 4.031063 3.815215 2.151561 3.392649 1.083908 2.715746 4.436216 4.738053 5.650198 6.524426 6.758065 7.714545 6.516144 4.729102 4.103368 5.110619 3.944980 4.894585 4.301298 0.000000 5.041677 6.602768 4.526907 3.125362 4.654258 6.070470 4.233347 6.426576 6.548771 2.079434 5.642726 7.906582 7.275126 7.192685 5.124210 4.148849 4.998355 5.682661 2.704163 2.819403 3.983624 5.282961 4.636101 4.738977 5.115855 4.734726 1.096546 2.151228 2.870667 8.448407 8.734406 8.139130 6.911099 8.018994 6.595479 2.367770 4.413045 5.727389 4.793535 5.451079 0.000000 4.953353 6.620815 4.467007 2.979971 3.285983 4.383837 2.613800 6.360576 5.526042 2.083571 4.403553 7.300160 6.904494 6.359263 5.060414 4.065875 4.990242 4.446977 2.685864 2.735134 4.007103 3.892311 2.958439 3.093623 3.696214 3.061455 1.094689 2.143614 2.795658 7.960314 8.016660 7.878024 6.425807 7.051992 5.886725 2.238015 4.474256 4.475590 3.151839 4.162308 1.775703 0.000000 7.389544 7.141210 2.844781 3.695137 3.158613 5.188142 3.943679 7.995179 7.509258 2.445963 5.759525 8.995197 8.811822 7.926303 6.629446 6.079326 5.937341 6.399092 3.812793 4.752731 4.576023 6.304060 4.570114 5.436674 4.794543 4.043131 2.215598 1.083541 2.077268 9.379024 9.871764 9.799070 8.621205 8.472339 7.144645 4.706163 4.338075 7.118020 5.682935 4.540133 2.919783 2.961061 0.000000 C18H14Cl4F3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5249,-1.3876,-2.7617;3.7847,-1.452,2.552;-6.0244,-1.2377,.9295;-4.6569,-1.2777,-1.6705;-2.882,1.6747,1.4434;-2.9341,3.5275,.3113;-3.2497,1.6353,-.7032;4.3974,-1.2938,-.341;2.9768,1.9508,-.5436;-.9997,-1.4306,.9742;1.1793,2.0645,.917;5.1462,1.0809,.0335;4.9646,-.0835,-.9321;3.8664,1.7017,.575;3.0538,-1.3252,-.075;2.0653,-1.3573,-1.0643;2.6016,-1.4167,1.2527;1.6483,2.0189,-.3258;.3043,-1.4281,.5637;.7049,-1.3926,-.7698;1.2588,-1.466,1.5823;.8314,2.0372,-1.4706;-1.0415,2.1194,.0148;-.5331,2.0925,-1.2926;-.1512,2.0997,1.0774;-2.5093,2.2286,.2646;-2.0215,-1.4663,-.0318;-3.3343,-1.4129,.6849;-4.505,-1.3236,.0703;5.758,.7763,.8872;5.7142,1.8392,-.5167;5.9376,-.4114,-1.2963;4.3636,.2222,-1.7867;4.076,2.6492,1.0766;3.3668,1.0504,1.2862;-.0073,-1.3906,-1.5811;.9406,-1.5132,2.615;1.2809,1.989,-2.4533;-1.1999,2.0997,-2.1458;-.5105,2.1188,2.0998;-1.9295,-2.3861,-.6216;-1.9159,-.6126,-.7089;-3.3133,-1.4375,1.768; 0.2209652 0.0783304 0.0728214 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= 761 761 761 761 761 MxSgAt= 43 MxSgA2= 43. 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= 754 RedAO= T EigKep= 1.20D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 7.47D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 43 MxSgA2= 43. 1 7.57181407e-01 -9.00357367e-03 -1.10848722e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 17 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005379390 -0.000798031 -0.014025222 -0.004555945 0.008361638 0.011756772 0.012624993 -0.005369805 0.006486067 -0.004460601 -0.006741795 -0.012414408 0.010490400 0.007382365 0.009932951 -0.003275878 -0.015918250 0.008936303 0.007864639 -0.004542595 -0.011942767 -0.003313195 0.012234543 -0.001272843 -0.008133618 0.001591323 -0.009227290 0.006263171 -0.001041190 0.008894877 -0.004003906 0.006436820 0.009649080 -0.003618139 0.000899023 0.001845776 -0.011136692 -0.003705321 -0.004733134 -0.003346540 0.007385648 0.008697159 0.005578561 -0.004609196 0.001396720 0.004423335 -0.000752454 0.004546989 0.003973219 -0.003399661 -0.003598751 0.003829001 -0.006012652 -0.004342802 -0.007178704 0.005312793 -0.001214974 0.001763599 -0.003281693 -0.004699429 0.002664403 0.000060824 0.004142365 -0.001722957 -0.000945560 -0.004307340 -0.001033010 0.000874199 -0.001260494 0.002095616 -0.003429608 -0.005172173 0.006488033 -0.001862003 0.006880378 -0.010429733 0.009697161 -0.005525801 0.003867793 -0.005638751 -0.006487171 -0.000049067 0.003518823 0.001737146 -0.004569540 0.005584224 0.003128277 0.000556395 0.001590920 0.000543418 -0.001062790 -0.001401396 -0.000633461 0.000256088 0.001528088 -0.000175036 0.002136956 -0.000612692 0.001210339 0.000057557 -0.001730784 -0.000092592 0.000951787 -0.001380133 -0.001825756 -0.000216079 0.000125345 0.000904126 0.000360217 -0.000610313 -0.000297952 -0.000811656 0.000996166 -0.000099902 0.001738848 -0.000596680 0.000332477 0.001930804 -0.000956891 0.000237316 0.000221334 0.001477844 0.000023504 -0.000743090 -0.000218663 0.001567372 -0.001096221 0.000498373 0.000499886 0.015918250 0.005277403 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3115.57690215138 -3115.57695660242 -0.000054451035 -3115.57695640599 0.000000196426 -3115.57695748578 -0.000001079792 -3115.57695751740 -0.000000031617 -3115.57695752195 -0.000000004554 -3115.57695752294 -0.000000000983 -3115.57695752275 0.000000000190 -3115.57695752297 -0.000000000218 -3115.57695752282 0.000000000150 -3115.57695752 10 3.106488529589e+03 -1.482410239632e+04 4.870644647674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323380160 LenY= 11322766288 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) PT223377.400S Tue Sep 3 08:01:19 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.078810 0.192616 0.594555 0.276178 -0.081897 -0.056368 -0.054358 -0.125284 0.020938 0.000586 -0.061939 -0.459427 -0.191163 -0.188007 -1.253242 0.156539 1.154629 0.359677 -0.574083 0.020783 -0.273763 -0.555587 -0.113285 -0.487151 -0.170272 0.759799 -0.586105 -0.346851 -0.738963 0.199136 0.185123 0.184571 0.178399 0.192307 0.179351 0.192954 0.187453 0.180827 0.188969 0.178793 0.236873 0.208168 0.209710 -0.00000 -101.57692 -101.57566 -101.56594 -101.56441 -24.72177 -24.72124 -24.71633 -19.17163 -19.16775 -19.15752 -14.32513 -10.43844 -10.29202 -10.28208 -10.25586 -10.25575 -10.25275 -10.25153 -10.24315 -10.22864 -10.22368 -10.22361 -10.20685 -10.20608 -10.20276 -10.19356 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0.37671 0.37927 0.38068 0.38690 0.38910 0.39646 0.40047 0.40628 0.41070 0.41616 0.42262 0.42975 0.43475 0.43544 0.43983 0.44391 0.44934 0.45316 0.45651 0.46064 0.46441 0.47028 0.47936 0.48585 0.49121 0.49464 0.50065 0.50278 0.50948 0.51068 0.51523 0.52427 0.52742 0.53075 0.53295 0.53885 0.54408 0.54826 0.55208 0.55490 0.55815 0.56324 0.57042 0.57396 0.58164 0.59065 0.59795 0.60262 0.61153 0.61322 0.62075 0.62722 0.63331 0.63536 0.63720 0.64232 0.64520 0.64897 0.65148 0.65747 0.66347 0.66692 0.67257 0.67690 0.68003 0.68281 0.68924 0.69139 0.70083 0.70438 0.71020 0.71833 0.72082 0.72333 0.72687 0.73285 0.73478 0.73942 0.74305 0.74692 0.75098 0.75548 0.76202 0.76697 0.76940 0.77606 0.78022 0.78449 0.79250 0.79911 0.80326 0.80404 0.81646 0.82126 0.82770 0.83430 0.85356 0.85730 0.85866 0.86556 0.87176 0.87827 0.88423 0.89016 0.89468 0.89816 0.90253 0.90944 0.91312 0.91652 0.92345 0.92633 0.93307 0.93723 0.94119 0.94464 0.95074 0.95524 0.96329 0.96586 0.96940 0.97296 0.98178 0.98698 0.98964 0.99724 1.00643 1.00852 1.01147 1.02027 1.02435 1.03091 1.03775 1.04320 1.05197 1.05535 1.06277 1.07487 1.08144 1.08553 1.09539 1.10033 1.11028 1.11450 1.12704 1.13395 1.14119 1.14537 1.15690 1.15947 1.17253 1.18092 1.18734 1.19244 1.20035 1.20907 1.21441 1.22366 1.22706 1.23775 1.24440 1.25899 1.26777 1.28055 1.29330 1.30066 1.30458 1.31806 1.32825 1.33546 1.33602 1.35457 1.36473 1.36842 1.37895 1.38394 1.39851 1.40786 1.42013 1.43260 1.43797 1.44054 1.44891 1.47223 1.48569 1.48776 1.48811 1.49982 1.50531 1.50789 1.51861 1.52584 1.54168 1.54562 1.55245 1.55821 1.56332 1.57482 1.58120 1.58567 1.59242 1.60269 1.60642 1.60997 1.61449 1.62290 1.62542 1.62703 1.63599 1.64193 1.65234 1.65655 1.66183 1.67293 1.68280 1.68547 1.70047 1.70711 1.71070 1.71654 1.72228 1.72540 1.73241 1.73942 1.75144 1.76120 1.77622 1.77847 1.78633 1.79904 1.80047 1.81845 1.81974 1.82601 1.82847 1.83669 1.84575 1.85159 1.86089 1.88070 1.88495 1.89005 1.90226 1.91147 1.91908 1.93243 1.94597 1.95027 1.97074 1.97941 1.99020 1.99574 2.00527 2.01392 2.02165 2.02575 2.02974 2.04127 2.05647 2.06429 2.07126 2.08663 2.10099 2.10470 2.11767 2.13160 2.13889 2.14673 2.16165 2.16557 2.17014 2.17426 2.19382 2.20648 2.22079 2.22184 2.24229 2.25626 2.26196 2.26682 2.27096 2.27680 2.29626 2.30205 2.30939 2.31275 2.32452 2.33787 2.34060 2.34930 2.36123 2.37263 2.38020 2.38334 2.41628 2.43009 2.47665 2.47916 2.48855 2.49299 2.50984 2.51309 2.53647 2.53821 2.55125 2.55503 2.56986 2.57276 2.58539 2.59383 2.59689 2.61489 2.63120 2.63706 2.65089 2.66087 2.67759 2.68737 2.70535 2.72066 2.73027 2.73604 2.74518 2.75554 2.77697 2.78998 2.79367 2.80063 2.80607 2.80909 2.81739 2.82543 2.83082 2.84568 2.85432 2.85786 2.86819 2.87276 2.88439 2.89707 2.91079 2.91379 2.92644 2.93558 2.94772 2.95239 2.96579 2.97530 2.98071 2.98449 3.00006 3.01841 3.05567 3.06457 3.07816 3.09265 3.10465 3.11544 3.12610 3.15305 3.15567 3.17333 3.18026 3.18373 3.20120 3.21128 3.22146 3.23991 3.25028 3.25478 3.27703 3.29167 3.32492 3.36656 3.37542 3.39502 3.41642 3.43065 3.46202 3.48895 3.50735 3.55160 3.56126 3.63462 3.71242 3.71377 3.72313 3.74083 3.74675 3.75901 3.77213 3.77768 3.78230 3.79595 3.80921 3.81088 3.82466 3.85448 3.88172 3.88890 3.91468 3.92284 3.96863 3.96995 4.00618 4.02226 4.07182 4.07416 4.09382 4.10930 4.11300 4.13113 4.16209 4.18318 4.20092 4.20318 4.22329 4.26438 4.34498 4.45055 4.51275 4.71634 4.83270 4.92324 4.93605 5.10826 5.14666 5.18635 5.22315 5.37010 5.43043 5.44063 5.72772 5.83313 5.84214 6.36407 6.37741 6.39963 6.40897 6.43159 6.46361 6.51256 6.73689 6.75755 9.76118 9.79050 9.81814 9.85630 23.50211 23.53990 23.56560 23.73508 23.85418 23.88207 23.88965 23.89991 23.92595 23.93428 23.96843 23.98055 24.00473 24.07200 24.07813 24.14020 24.15058 24.20751 25.85451 25.90954 25.92110 25.97946 26.02484 26.07012 26.25808 26.29532 26.53041 26.56142 26.82349 26.90904 35.68421 49.96132 49.98795 49.99765 66.76552 66.77929 66.83699 215.75230 215.78475 215.81829 215.86304 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.115168 0.239864 0.565663 0.284203 -0.071360 -0.063082 -0.055659 -0.146208 -0.004038 -0.020879 -0.070250 -0.465744 -0.194645 -0.189839 -1.195203 0.295951 1.151346 0.266340 -0.586447 0.144020 -0.320133 -0.471427 -0.005397 -0.531993 -0.246785 0.766826 -0.786532 -0.233693 -0.714695 0.204171 0.187372 0.189156 0.180911 0.195879 0.193677 0.193244 0.190252 0.183475 0.190509 0.184012 0.236592 0.230657 0.215056 -0.00000 9.19960676e-01 5.28930160e-01 -8.83196201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3383 1.3444 -2.2449 3.5092 -209.7435 -204.5166 -190.2361 18.4686 -2.0574 -3.2128 -8.2447 -3.0179 11.2626 18.4686 -2.0574 -3.2128 140.0020 12.9705 -6.8720 -16.8844 73.7085 -6.0510 -29.7830 21.7800 -5.0588 6.7029 -13096.9553 -3555.0274 -2196.3703 209.9719 -168.5438 19.9957 14.0324 -22.1072 -14.5120 -2925.2532 -2545.4575 -948.5668 3.4234 14.1554 -9.7202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3115.5769575 3.22E-9 9.987E-6 8.8371986,-14.3575245,5.5203259,7.6760119,0.2698436,6.0496591 C01 [X(C18H14Cl4F3N1O3)] -1.2301067 -0.1187321 -0.6155245 0.000003785 0.000002018 0.000008414 -0.000000222 -0.000004103 -0.000004163 0.000003633 -0.000001470 0.000007715 0.000002649 0.000004912 0.000019170 -0.000001347 0.000002565 0.000002348 -0.000011230 -0.000023770 0.000009884 -0.000023642 0.000008796 0.000035426 0.000024171 0.000003738 -0.000017998 0.000007457 -0.000012781 0.000006288 -0.000006727 -0.000003171 -0.000005031 0.000015225 -0.000012552 0.000009190 0.000004576 0.000002395 -0.000007133 -0.000016230 -0.000007036 0.000009625 0.000003590 -0.000000762 -0.000005459 -0.000014737 0.000006910 0.000008659 0.000007442 0.000001780 0.000001885 0.000004334 -0.000003773 0.000004870 -0.000011008 0.000006196 -0.000027215 0.000004243 -0.000002025 0.000001975 -0.000012196 -0.000001214 0.000001225 -0.000004548 0.000003273 0.000005099 -0.000001266 0.000007123 0.000007507 0.000002776 -0.000011240 -0.000008422 0.000008452 0.000003295 0.000005318 -0.000013897 0.000014716 -0.000002758 0.000023086 0.000019988 -0.000054808 -0.000000483 0.000005492 0.000009551 0.000009102 -0.000005848 0.000002526 -0.000014342 0.000003669 -0.000008562 -0.000000659 -0.000002401 -0.000004073 0.000000275 0.000000813 -0.000005010 0.000000848 0.000000385 0.000000012 0.000005240 0.000003539 -0.000001313 -0.000002985 -0.000000811 -0.000004405 -0.000001713 -0.000005650 -0.000002953 0.000005135 0.000005241 -0.000000626 -0.000000970 -0.000000356 0.000002079 0.000002191 0.000000644 -0.000003697 0.000001456 0.000001357 -0.000004022 -0.000005186 -0.000003417 0.000000215 0.000001198 0.000000357 0.000004025 0.000003944 -0.000007452 0.000002776 -0.000001419 0.000000628 0.000001866 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9837,1.7919,-3.0383;-1.7839,4.0758,1.9186;5.7181,-2.2471,.2943;4.0446,-2.1571,-2.1188;1.714,-2.498,1.8831;.5085,-4.2622,1.4936;1.5534,-3.2886,-.1403;-3.0152,3.4931,-.7108;-3.6459,.1344,.2418;1.7437,.8329,.3629;-1.9174,-.584,1.6105;-4.8148,2.2221,.5082;-4.2586,2.732,-.8152;-3.9854,1.1578,1.2124;-1.8457,2.8114,-.4999;-1.2459,1.9817,-1.4531;-1.1313,2.9939,.6968;-2.5528,-.6281,.444;.5895,1.4727,.006;-.0542,1.3014,-1.2172;.0614,2.3444,.9607;-2.1545,-1.4406,-.6329;-.3421,-2.1717,.7462;-1.0342,-2.2253,-.4731;-.8178,-1.3388,1.7473;.8494,-3.0374,.9903;2.3688,-.0182,-.6078;3.5688,-.6192,.0547;4.3356,-1.5414,-.5088;-4.9579,3.0515,1.2065;-5.807,1.8179,.2792;-4.9558,3.4447,-1.2544;-4.125,1.9078,-1.5138;-4.552,.6983,2.0256;-3.0702,1.5655,1.6315;.3425,.6565,-1.9868;.577,2.4875,1.9007;-2.7144,-1.4204,-1.5581;-.6866,-2.8597,-1.2791;-.3067,-1.273,2.7008;2.6554,.5704,-1.4875;1.6732,-.7997,-.9297;3.8075,-.282,1.0564; Gaussian 16 GINC-VELLON ALCAMI Optimization Pyridalyl CONF66 water EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9837,1.7919,-3.0383;-1.7839,4.0758,1.9186;5.7181,-2.2471,.2943;4.0446,-2.1571,-2.1188;1.714,-2.498,1.8831;.5085,-4.2622,1.4936;1.5534,-3.2886,-.1403;-3.0152,3.4931,-.7108;-3.6459,.1343,.2418;1.7437,.8329,.3629;-1.9174,-.584,1.6105;-4.8148,2.2221,.5082;-4.2586,2.732,-.8152;-3.9854,1.1578,1.2124;-1.8457,2.8114,-.4999;-1.2459,1.9817,-1.4531;-1.1313,2.9939,.6968;-2.5528,-.6281,.444;.5895,1.4727,.006;-.0542,1.3014,-1.2172;.0614,2.3444,.9607;-2.1545,-1.4406,-.6329;-.3421,-2.1717,.7462;-1.0342,-2.2253,-.4731;-.8178,-1.3388,1.7473;.8494,-3.0374,.9903;2.3688,-.0182,-.6078;3.5688,-.6192,.0547;4.3356,-1.5414,-.5088;-4.9579,3.0515,1.2065;-5.807,1.8179,.2792;-4.9558,3.4447,-1.2544;-4.125,1.9078,-1.5138;-4.552,.6983,2.0256;-3.0702,1.5655,1.6315;.3425,.6565,-1.9868;.577,2.4875,1.9007;-2.7144,-1.4204,-1.5581;-.6866,-2.8597,-1.2791;-.3067,-1.273,2.7008;2.6554,.5704,-1.4875;1.6732,-.7997,-.9297;3.8075,-.282,1.0564; Optimization Pyridalyl CONF66 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7588 1.7576 1.7476 1.748 1.3548 1.3674 1.3553 1.4615 1.37 1.4508 1.3479 1.3671 1.4343 1.3291 1.3407 1.5235 1.522 1.0936 1.0956 1.0894 1.0886 1.0924 1.0861 1.3989 1.4056 1.3924 1.3835 1.4065 1.3928 1.3965 1.0796 1.0817 1.3772 1.0816 1.4031 1.3864 1.4929 1.0829 1.0839 1.4967 1.0965 1.0947 1.3252 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 118.565 119.2426 117.9648 117.5785 115.9168 110.4025 105.8158 107.8324 109.4049 107.1401 115.0124 103.4497 109.6151 109.6038 110.4147 108.3697 108.1381 108.8259 109.0109 110.8505 112.0379 107.9202 123.7955 120.0249 116.0528 119.8868 117.3236 122.7782 118.8829 118.4592 122.6541 120.0343 116.2044 123.7613 124.186 115.6554 120.1586 118.9603 119.0505 121.9892 119.257 120.9667 119.7649 118.0835 119.838 122.0676 118.7635 120.9033 120.2778 118.7021 120.5679 120.7235 123.0929 116.2546 120.6515 105.8564 106.9806 112.7154 105.6979 112.3725 112.6803 106.7436 109.7768 110.2252 111.167 110.6687 108.2634 123.7219 117.4405 118.8334 114.3745 122.9099 122.7154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 12 32 33 16 17 12 34 35 11 22 20 21 28 41 42 9 22 23 40 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 1 20 1 20 2 21 2 21 19 36 19 36 19 37 19 37 24 38 24 38 16 36 16 36 17 37 17 37 23 39 23 39 22 39 22 39 11 40 11 40 5 6 7 5 6 7 29 43 29 43 29 43 3 4 3 4 76.1278 -164.3832 -48.9649 69.241 -115.0183 155.5319 -83.9775 33.4937 10.3077 -169.6917 3.2522 -176.6666 -178.0745 61.3362 -57.8327 -178.4602 1.5391 -1.4202 178.951 -67.09 176.8937 57.585 55.8668 -60.1495 -179.4582 171.472 55.4557 -63.853 -48.482 -167.6999 71.6774 -172.7784 68.0037 -52.619 71.0192 -48.1987 -168.8215 1.0818 179.8185 -174.8137 3.923 1.3891 -179.3269 177.4497 -3.2663 177.2727 -2.7948 -1.4945 178.438 179.4875 0.7204 0.2006 -178.5666 179.3431 0.5133 -0.6561 -179.486 178.2815 -1.6489 -1.8031 178.2665 -177.6509 1.1313 2.4267 -178.7911 -0.3839 -179.4681 178.4184 -0.6659 0.4848 179.5676 177.7859 -3.1314 0.4352 -179.9517 -176.8832 2.7299 152.8597 -87.6273 31.6557 -29.88 89.6331 -151.0839 174.6119 -4.6299 -65.6926 115.0656 54.6553 -124.5864 -179.0195 0.8139 0.2124 -179.9542 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00211 0.00340 0.00423 0.00754 0.00873 0.01347 0.01395 0.01550 0.01660 0.01710 0.01727 0.01919 0.01998 0.02176 0.02271 0.02438 0.02600 0.02680 0.02699 0.02825 0.02966 0.03139 0.03185 0.03374 0.03744 0.03913 0.04272 0.04451 0.04657 0.04923 0.05619 0.05847 0.05985 0.06981 0.07410 0.08039 0.09121 0.09566 0.09890 0.10229 0.10755 0.10840 0.11178 0.11181 0.11330 0.11867 0.12034 0.12138 0.12411 0.12832 0.13458 0.14018 0.14460 0.15289 0.15394 0.15420 0.16327 0.18572 0.18669 0.19106 0.19301 0.20131 0.20235 0.20507 0.21134 0.21289 0.22202 0.22729 0.23054 0.23158 0.23400 0.23873 0.24815 0.25029 0.25594 0.25921 0.26590 0.27096 0.27495 0.27931 0.28966 0.30275 0.30607 0.30912 0.31090 0.32282 0.32488 0.32696 0.32915 0.33066 0.33495 0.33841 0.34190 0.34598 0.34873 0.35178 0.35555 0.35873 0.36048 0.36157 0.36410 0.36468 0.36948 0.37204 0.37983 0.40065 0.41771 0.42408 0.43251 0.43877 0.46142 0.46875 0.47431 0.48655 0.49705 0.51469 0.52474 0.55051 0.57282 0.62909 0.72639 6.43334 Angle between quadratic step and forces= 83.47 degrees. 1 2 3 0.00067060 0.00000121 0.00000000 0.00000024 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.32359 3.32136 3.30252 3.30331 2.56020 2.58393 2.56120 2.76186 2.58889 2.74159 2.54725 2.58347 2.71049 2.51167 2.53348 2.87891 2.87611 2.06670 2.07041 2.05868 2.05717 2.06440 2.05235 2.64347 2.65629 2.63122 2.61437 2.65785 2.63207 2.63894 2.04013 2.04408 2.60250 2.04398 2.65149 2.61993 2.82114 2.04635 2.04829 2.82836 2.07217 2.06866 2.50419 2.04760 2.06935 2.08118 2.05887 2.05213 2.02313 1.92689 1.84683 1.88203 1.90948 1.86995 2.00735 1.80554 1.91314 1.91295 1.92710 1.89141 1.88737 1.89937 1.90260 1.93471 1.95543 1.88356 2.16064 2.09483 2.02550 2.09242 2.04768 2.14288 2.07490 2.06750 2.14072 2.09499 2.02815 2.16004 2.16745 2.01857 2.09716 2.07625 2.07782 2.12911 2.08143 2.11127 2.09029 2.06095 2.09157 2.13048 2.07281 2.11016 2.09924 2.07174 2.10431 2.10702 2.14838 2.02903 2.10577 1.84754 1.86716 1.96726 1.84478 1.96127 1.96664 1.86303 1.91597 1.92379 1.94023 1.93153 1.88955 2.15935 2.04972 2.07403 1.99621 2.14518 2.14179 1.32868 -2.86903 -0.85460 1.20848 -2.00745 2.71454 -1.46568 0.58458 0.17990 -2.96168 0.05676 -3.08341 -3.10799 1.07052 -1.00937 -3.11472 0.02686 -0.02479 3.12328 -1.17094 3.08738 1.00505 0.97506 -1.04981 -3.13214 2.99275 0.96788 -1.11445 -0.84617 -2.92691 1.25101 -3.01555 1.18689 -0.91838 1.23952 -0.84123 -2.94649 0.01888 3.13842 -3.05107 0.06847 0.02424 -3.12984 3.09708 -0.05701 3.09399 -0.04878 -0.02608 3.11433 3.13265 0.01257 0.00350 -3.11657 3.13013 0.00896 -0.01145 -3.13262 3.11160 -0.02878 -0.03147 3.11134 -3.10059 0.01974 0.04235 -3.12049 -0.00670 -3.13231 3.11399 -0.01162 0.00846 3.13405 3.10295 -0.05465 0.00760 -3.14075 -3.08719 0.04764 2.66790 -1.52938 0.55250 -0.52150 1.56439 -2.63691 3.04755 -0.08081 -1.14655 2.00827 0.95392 -2.17444 -3.12448 0.01421 0.00371 -3.14079 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00004 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-0.00014 -0.00000 0.00007 0.00021 3.32356 3.32134 3.30258 3.30322 2.56024 2.58407 2.56101 2.76193 2.58886 2.74159 2.54722 2.58344 2.71048 2.51172 2.53341 2.87887 2.87612 2.06669 2.07041 2.05867 2.05717 2.06440 2.05234 2.64347 2.65628 2.63119 2.61437 2.65780 2.63207 2.63895 2.04013 2.04408 2.60252 2.04398 2.65144 2.61996 2.82111 2.04635 2.04829 2.82837 2.07218 2.06866 2.50418 2.04759 2.06926 2.08109 2.05895 2.05214 2.02326 1.92689 1.84676 1.88201 1.90945 1.86993 2.00747 1.80550 1.91306 1.91291 1.92712 1.89142 1.88744 1.89937 1.90255 1.93465 1.95546 1.88355 2.16055 2.09492 2.02550 2.09238 2.04770 2.14291 2.07488 2.06753 2.14072 2.09494 2.02823 2.16002 2.16745 2.01856 2.09717 2.07623 2.07786 2.12909 2.08142 2.11128 2.09029 2.06095 2.09158 2.13046 2.07281 2.11023 2.09918 2.07174 2.10429 2.10704 2.14838 2.02903 2.10575 1.84749 1.86719 1.96723 1.84482 1.96123 1.96670 1.86298 1.91596 1.92385 1.94019 1.93157 1.88955 2.15941 2.04967 2.07403 1.99620 2.14512 2.14186 1.32803 -2.86969 -0.85530 1.20899 -2.00697 2.71433 -1.46592 0.58431 0.18046 -2.96115 0.05748 -3.08271 -3.10883 1.06976 -1.01016 -3.11472 0.02689 -0.02478 3.12334 -1.17110 3.08722 1.00488 0.97497 -1.04990 -3.13224 2.99259 0.96773 -1.11461 -0.84597 -2.92673 1.25122 -3.01543 1.18700 -0.91824 1.23969 -0.84107 -2.94630 0.01871 3.13835 -3.05122 0.06841 0.02429 -3.12977 3.09710 -0.05696 3.09409 -0.04861 -0.02607 3.11442 3.13269 0.01253 0.00351 -3.11665 3.13009 0.00900 -0.01152 -3.13261 3.11163 -0.02882 -0.03142 3.11131 -3.10064 0.01979 0.04230 -3.12046 -0.00663 -3.13223 3.11398 -0.01162 0.00842 3.13400 3.10296 -0.05466 0.00760 -3.14081 -3.08724 0.04754 2.66707 -1.53035 0.55160 -0.52229 1.56348 -2.63776 3.04632 -0.08224 -1.14784 2.00677 0.95262 -2.17594 -3.12462 0.01420 0.00378 -3.14059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.003511 0.000671 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.962539e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 783 A 754 A 754 1224 783 124 124 3731.4466414545 43 43 43 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 -0.0662260216 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.461410 0.000000 9.313283 9.944670 0.000000 7.265104 9.440424 2.937910 0.000000 7.503079 7.446510 4.315122 4.643654 0.000000 7.962542 8.657826 5.713078 5.475926 2.171970 0.000000 6.835280 8.343279 4.314908 3.376587 2.178284 2.170121 0.000000 3.061842 2.961384 10.499025 9.151414 8.061371 8.798862 8.196817 0.000000 4.033529 4.670536 9.662147 8.364636 6.192776 6.176984 6.236519 3.547693 0.000000 5.136346 5.037951 5.028520 4.515860 3.661443 5.363214 4.156397 5.556724 5.436020 0.000000 5.221169 4.671915 7.924534 7.206100 4.113889 4.407657 4.735583 4.818313 2.318824 4.119183 0.000000 4.558236 3.822543 11.443757 10.225830 8.172708 8.447113 8.446343 2.517889 2.407478 6.705585 4.181381 0.000000 3.316726 3.924789 11.205170 9.723495 8.384796 8.773523 8.395332 1.461516 2.870654 6.404890 4.728779 1.523452 0.000000 4.741018 3.722961 10.324418 9.304153 6.804198 7.046300 7.230337 3.177027 1.450785 5.800890 2.732967 1.521972 2.581493 0.000000 2.738969 2.729768 9.133997 7.874235 6.821974 7.717021 6.992346 1.369981 3.310183 4.188472 3.998459 3.190415 2.434676 3.200726 0.000000 1.758769 4.005384 8.332629 6.750026 6.321274 7.123746 6.110266 2.442460 3.470655 3.681800 4.052094 4.079389 3.169564 3.910088 1.398865 0.000000 4.015296 1.757590 8.633866 7.826307 6.297894 7.481661 6.883160 2.404134 3.835038 3.612118 3.775512 3.768215 3.483537 3.432700 1.405650 2.379051 0.000000 4.278631 4.989314 8.429188 7.241006 4.875743 4.866187 4.927470 4.304831 1.347945 4.538901 1.329117 3.639264 3.973134 2.415029 3.636127 3.481147 3.899275 0.000000 3.998903 4.008399 6.342070 5.443178 4.533656 5.925271 4.860057 4.194017 4.448064 1.367116 3.617871 5.479053 5.075861 4.741792 2.824617 2.399331 2.398437 3.805233 0.000000 2.698174 4.530231 6.942242 5.438208 5.212788 6.214393 4.981113 3.718572 4.048581 2.439019 3.875842 5.146664 4.459312 4.623680 2.450414 1.392381 2.772826 3.567337 1.392831 0.000000 4.525412 2.705651 7.315974 6.753720 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2.685864 2.735134 4.007103 3.892311 2.958439 3.093623 3.696214 3.061455 1.094689 2.143614 2.795658 7.960314 8.016660 7.878024 6.425807 7.051992 5.886725 2.238015 4.474256 4.475590 3.151839 4.162308 1.775703 0.000000 7.389544 7.141210 2.844781 3.695137 3.158613 5.188142 3.943679 7.995179 7.509258 2.445963 5.759525 8.995197 8.811822 7.926303 6.629446 6.079326 5.937341 6.399092 3.812793 4.752731 4.576023 6.304060 4.570114 5.436674 4.794543 4.043131 2.215598 1.083541 2.077268 9.379024 9.871764 9.799070 8.621205 8.472339 7.144645 4.706163 4.338075 7.118020 5.682935 4.540133 2.919783 2.961061 0.000000 C18H14Cl4F3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5249,-1.3876,-2.7617;3.7847,-1.452,2.552;-6.0244,-1.2377,.9295;-4.6569,-1.2777,-1.6705;-2.882,1.6747,1.4434;-2.9341,3.5275,.3113;-3.2497,1.6353,-.7032;4.3974,-1.2938,-.341;2.9768,1.9508,-.5436;-.9997,-1.4306,.9742;1.1793,2.0645,.917;5.1462,1.0809,.0335;4.9646,-.0835,-.9321;3.8664,1.7017,.575;3.0538,-1.3252,-.075;2.0653,-1.3573,-1.0643;2.6016,-1.4167,1.2527;1.6483,2.0189,-.3258;.3043,-1.4281,.5637;.7049,-1.3926,-.7698;1.2588,-1.466,1.5823;.8314,2.0372,-1.4706;-1.0415,2.1194,.0148;-.5331,2.0925,-1.2926;-.1512,2.0997,1.0774;-2.5093,2.2286,.2646;-2.0215,-1.4663,-.0318;-3.3343,-1.4129,.6849;-4.505,-1.3236,.0703;5.758,.7763,.8872;5.7142,1.8392,-.5167;5.9376,-.4114,-1.2963;4.3636,.2222,-1.7867;4.076,2.6492,1.0766;3.3668,1.0504,1.2862;-.0073,-1.3906,-1.5811;.9406,-1.5132,2.615;1.2809,1.989,-2.4533;-1.1999,2.0997,-2.1458;-.5105,2.1188,2.0998;-1.9295,-2.3861,-.6216;-1.9159,-.6126,-.7089;-3.3133,-1.4375,1.768; 0.2209652 0.0783304 0.0728214 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= 754 RedAO= T EigKep= 1.20D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 7.47D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.57695752301 -3115.57695752290 0.000000000114 -3115.57695752 2 3.106488529526e+03 -1.482410239372e+04 4.870644645131e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323380160 LenY= 11322766288 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13312 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 7.77D-14 1.00D-09 XBig12= 3.77D+02 5.77D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 7.77D-14 1.00D-09 XBig12= 7.54D+01 1.12D+00. 129 vectors produced by pass 2 Test12= 7.77D-14 1.00D-09 XBig12= 7.26D-01 5.80D-02. 129 vectors produced by pass 3 Test12= 7.77D-14 1.00D-09 XBig12= 4.01D-03 5.05D-03. 129 vectors produced by pass 4 Test12= 7.77D-14 1.00D-09 XBig12= 1.51D-05 3.77D-04. 129 vectors produced by pass 5 Test12= 7.77D-14 1.00D-09 XBig12= 4.30D-08 1.72D-05. 74 vectors produced by pass 6 Test12= 7.77D-14 1.00D-09 XBig12= 6.92D-11 5.85D-07. 3 vectors produced by pass 7 Test12= 7.77D-14 1.00D-09 XBig12= 1.02D-13 1.98D-08. 1 vectors produced by pass 8 Test12= 7.77D-14 1.00D-09 XBig12= 1.66D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 852 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 393.14 Bohr**3. 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0.67257 0.67690 0.68003 0.68281 0.68924 0.69139 0.70083 0.70438 0.71020 0.71833 0.72082 0.72333 0.72687 0.73285 0.73478 0.73942 0.74305 0.74692 0.75098 0.75548 0.76202 0.76697 0.76940 0.77606 0.78022 0.78449 0.79250 0.79911 0.80326 0.80404 0.81646 0.82126 0.82770 0.83430 0.85356 0.85730 0.85866 0.86556 0.87176 0.87827 0.88423 0.89016 0.89468 0.89816 0.90253 0.90944 0.91312 0.91652 0.92345 0.92633 0.93307 0.93723 0.94119 0.94464 0.95074 0.95524 0.96329 0.96586 0.96940 0.97296 0.98178 0.98698 0.98964 0.99724 1.00643 1.00852 1.01147 1.02027 1.02435 1.03091 1.03775 1.04320 1.05197 1.05535 1.06277 1.07487 1.08144 1.08553 1.09539 1.10033 1.11028 1.11450 1.12704 1.13395 1.14119 1.14537 1.15690 1.15947 1.17253 1.18092 1.18734 1.19244 1.20035 1.20907 1.21441 1.22366 1.22706 1.23775 1.24440 1.25899 1.26777 1.28055 1.29330 1.30066 1.30458 1.31806 1.32825 1.33546 1.33602 1.35457 1.36473 1.36842 1.37895 1.38394 1.39851 1.40786 1.42013 1.43260 1.43797 1.44054 1.44891 1.47223 1.48569 1.48776 1.48811 1.49982 1.50531 1.50789 1.51861 1.52584 1.54168 1.54562 1.55245 1.55821 1.56332 1.57482 1.58120 1.58567 1.59242 1.60269 1.60642 1.60997 1.61449 1.62290 1.62542 1.62703 1.63599 1.64193 1.65234 1.65655 1.66183 1.67293 1.68280 1.68547 1.70047 1.70711 1.71070 1.71654 1.72228 1.72540 1.73241 1.73942 1.75144 1.76120 1.77622 1.77847 1.78633 1.79904 1.80047 1.81845 1.81974 1.82601 1.82847 1.83669 1.84575 1.85159 1.86089 1.88070 1.88495 1.89005 1.90226 1.91147 1.91908 1.93243 1.94597 1.95027 1.97074 1.97941 1.99020 1.99574 2.00527 2.01392 2.02165 2.02575 2.02974 2.04127 2.05647 2.06429 2.07126 2.08663 2.10099 2.10470 2.11767 2.13160 2.13889 2.14673 2.16165 2.16557 2.17014 2.17426 2.19382 2.20648 2.22079 2.22184 2.24229 2.25626 2.26196 2.26682 2.27096 2.27680 2.29626 2.30205 2.30939 2.31275 2.32452 2.33787 2.34060 2.34930 2.36123 2.37263 2.38020 2.38334 2.41628 2.43009 2.47665 2.47916 2.48855 2.49299 2.50984 2.51309 2.53647 2.53821 2.55125 2.55503 2.56986 2.57276 2.58539 2.59383 2.59689 2.61489 2.63120 2.63706 2.65089 2.66087 2.67759 2.68737 2.70535 2.72066 2.73027 2.73604 2.74518 2.75554 2.77697 2.78998 2.79367 2.80063 2.80607 2.80909 2.81739 2.82543 2.83082 2.84568 2.85432 2.85786 2.86819 2.87276 2.88439 2.89707 2.91079 2.91379 2.92644 2.93558 2.94772 2.95239 2.96579 2.97530 2.98071 2.98449 3.00006 3.01841 3.05567 3.06457 3.07816 3.09265 3.10465 3.11544 3.12610 3.15305 3.15567 3.17333 3.18026 3.18373 3.20120 3.21128 3.22146 3.23991 3.25028 3.25478 3.27703 3.29167 3.32492 3.36656 3.37542 3.39502 3.41642 3.43065 3.46202 3.48895 3.50735 3.55160 3.56126 3.63462 3.71242 3.71377 3.72313 3.74083 3.74675 3.75901 3.77213 3.77768 3.78230 3.79595 3.80921 3.81088 3.82466 3.85448 3.88172 3.88890 3.91468 3.92284 3.96863 3.96995 4.00618 4.02226 4.07182 4.07416 4.09382 4.10930 4.11300 4.13113 4.16209 4.18318 4.20092 4.20318 4.22329 4.26438 4.34498 4.45055 4.51275 4.71634 4.83270 4.92324 4.93605 5.10826 5.14666 5.18635 5.22315 5.37010 5.43043 5.44063 5.72772 5.83313 5.84214 6.36407 6.37741 6.39963 6.40897 6.43159 6.46361 6.51256 6.73689 6.75755 9.76118 9.79050 9.81814 9.85630 23.50211 23.53990 23.56560 23.73508 23.85418 23.88207 23.88965 23.89991 23.92595 23.93428 23.96843 23.98055 24.00473 24.07200 24.07813 24.14020 24.15058 24.20751 25.85451 25.90954 25.92110 25.97946 26.02484 26.07012 26.25808 26.29532 26.53041 26.56142 26.82349 26.90904 35.68421 49.96132 49.98795 49.99765 66.76552 66.77929 66.83699 215.75230 215.78475 215.81829 215.86304 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.115168 0.239864 0.565663 0.284203 -0.071360 -0.063082 -0.055659 -0.146208 -0.004038 -0.020879 -0.070250 -0.465744 -0.194645 -0.189838 -1.195203 0.295951 1.151346 0.266340 -0.586447 0.144020 -0.320133 -0.471427 -0.005397 -0.531993 -0.246785 0.766826 -0.786532 -0.233693 -0.714695 0.204171 0.187372 0.189156 0.180911 0.195879 0.193677 0.193244 0.190252 0.183475 0.190509 0.184012 0.236592 0.230657 0.215056 -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 28 29 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C -0.115168 0.239864 0.565663 0.284203 -0.071360 -0.063082 -0.055659 -0.146208 -0.004038 -0.020879 -0.070250 -0.074201 0.175422 0.199718 -1.195203 0.295951 1.151346 0.266340 -0.586447 0.337264 -0.129881 -0.287952 -0.005397 -0.341484 -0.062773 0.766826 -0.319283 -0.018637 -0.714695 0.00000 9.19960875e-01 5.28930212e-01 -8.83195940e-01 4.98812984e+02 6.15742323e-01 2.57283898e+02 3.87032048e+00 -2.57256210e+00 4.23310621e+02 -7.4290 -3.4925 -0.0018 -0.0010 -0.0009 9.1072 16.6928 21.6872 33.3761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5684 21.6700 33.3104 36.4629 42.1199 47.7689 59.2649 66.1355 71.7186 77.3175 97.6251 130.2313 140.4765 141.8075 153.0338 170.7137 193.6305 204.6626 212.9837 222.0059 229.3877 236.0754 255.2564 271.8264 287.6413 300.3663 316.3123 331.1950 362.4689 383.8468 393.3680 398.2234 434.3139 436.9860 443.6425 472.4735 474.1130 482.2070 517.3571 525.6916 538.2929 561.8019 570.2167 602.2150 612.9817 615.9024 649.9882 654.4135 664.8984 717.6833 752.9042 764.9573 774.3051 787.7190 795.4178 798.7553 847.5313 848.1155 852.4664 860.4755 867.6744 874.4861 933.7325 955.4314 961.6250 976.1058 997.1554 1015.1077 1033.2694 1039.0074 1053.5983 1058.1381 1075.3296 1079.0942 1087.0197 1092.8576 1104.2580 1119.5156 1159.3246 1212.7253 1243.4546 1246.1573 1260.4622 1271.3653 1278.1910 1282.6037 1286.7918 1303.1596 1308.6705 1324.8108 1334.6941 1337.9412 1389.5529 1399.6320 1415.6900 1428.0066 1429.4014 1432.8746 1451.9892 1471.4166 1494.6403 1503.3979 1506.0349 1519.0550 1587.8105 1602.2864 1626.6897 1643.4099 1692.6984 3017.3900 3035.2817 3064.9585 3068.6594 3080.2228 3092.3422 3142.4517 3159.4644 3189.3084 3192.4539 3201.4332 3211.9880 3216.2563 3225.8193 11.9988 13.0067 16.3830 13.8330 15.8871 14.2066 7.7664 6.7741 7.7243 10.3875 7.4321 5.6212 8.1908 7.7797 9.9952 11.0982 5.7627 5.7510 5.4804 9.2229 6.2055 5.4575 2.8038 3.6505 3.4672 5.0378 10.5581 8.5595 6.4966 5.8991 7.5501 4.9123 5.4480 5.8625 6.6642 4.2858 4.9061 8.1765 4.3650 5.1147 3.0770 8.0754 9.6539 4.5314 2.8932 5.3647 8.0965 7.3439 8.3053 4.4329 8.9417 6.3363 4.3806 4.2740 2.5902 1.2349 1.7870 1.5797 6.9052 4.3177 1.4642 3.1906 6.6841 4.2101 1.5176 3.8468 1.4058 5.5140 4.7869 1.7088 2.1329 7.2871 2.8726 4.6483 4.9474 2.2387 3.5484 2.5606 1.2593 1.9659 1.4060 1.4460 3.1114 1.9243 1.5568 2.0136 1.1157 4.6730 4.0256 3.3251 1.3004 1.7882 1.4491 1.5419 1.6070 1.4349 2.0524 2.2822 1.0929 2.0184 1.1349 1.3157 1.4098 1.6565 8.2551 6.8990 6.6059 5.3694 8.5727 1.0594 1.0638 1.1024 1.0701 1.0940 1.0641 1.1088 1.0944 1.0926 1.0915 1.0903 1.0933 1.0970 1.0927 0.0019 0.0036 0.0107 0.0108 0.0166 0.0191 0.0161 0.0175 0.0234 0.0366 0.0417 0.0562 0.0952 0.0922 0.1379 0.1906 0.1273 0.1419 0.1465 0.2678 0.1924 0.1792 0.1076 0.1589 0.1690 0.2678 0.6224 0.5532 0.5029 0.5121 0.6883 0.4590 0.6055 0.6596 0.7728 0.5637 0.6498 1.1202 0.6884 0.8328 0.5253 1.5017 1.8494 0.9682 0.6405 1.1990 2.0154 1.8530 2.1633 1.3452 2.9864 2.1845 1.5474 1.5625 0.9656 0.4642 0.7563 0.6695 2.9565 1.8836 0.6495 1.4376 3.4335 2.2643 0.8268 2.1595 0.8236 3.3476 3.0112 1.0869 1.3950 4.8072 1.9571 3.1891 3.4443 1.5753 2.5493 1.8908 0.9972 1.7035 1.2808 1.3230 2.9125 1.8326 1.4986 1.9517 1.0885 4.6757 4.0621 3.4384 1.3648 1.8860 1.6486 1.7796 1.8976 1.7240 2.4708 2.7607 1.3575 2.5747 1.4938 1.7521 1.8840 2.2522 12.2623 10.4356 10.2989 8.5441 14.4720 5.6829 5.7745 6.1015 5.9373 6.1154 5.9952 6.4510 6.4368 6.5481 6.5542 6.5838 6.6457 6.6861 6.6993 0.8184 0.1904 0.6387 0.1115 0.1885 0.4840 0.5368 2.5119 0.5353 1.5146 3.0076 5.0501 4.9335 2.5889 3.1636 6.3131 5.5966 3.3694 0.3521 0.8029 1.7789 6.3940 6.0990 15.5158 2.0772 4.1314 0.7130 1.9593 8.4298 1.0843 7.6364 3.4245 15.1198 3.4916 3.4342 6.6409 13.9219 20.0194 3.2315 0.1491 18.2088 32.0202 2.1006 8.0644 13.7838 6.1075 4.5781 21.8003 46.5349 14.7449 0.6483 67.1263 11.8374 115.5221 39.7589 43.2515 122.9533 17.5510 108.6145 14.8877 30.1275 94.2797 240.0888 80.9783 72.6770 190.0918 31.9908 162.3740 306.8721 69.1915 71.2843 236.4008 47.4055 328.0787 305.0742 19.8023 15.8704 14.3911 79.2886 361.7903 153.7037 31.4370 60.3898 488.0390 119.2990 355.1114 0.7591 140.9628 477.9494 30.0779 32.2951 4.1533 0.7327 22.1022 109.9756 54.6793 25.5321 57.0369 6.7185 321.6224 83.0795 121.3802 8.7992 82.5663 123.6688 95.5145 168.2121 311.9105 70.5688 27.4698 23.5323 13.2030 55.6005 15.9238 65.7000 24.7966 18.5542 8.3057 11.3733 0.4830 2.4898 0.7090 6.3811 0.01 -0.20 0.02 -0.06 0.21 0.04 -0.05 -0.05 -0.16 0.04 0.11 -0.11 0.12 -0.10 0.18 0.04 -0.05 0.27 -0.01 -0.01 0.20 -0.02 0.01 0.04 0.00 -0.01 -0.11 -0.04 0.05 -0.03 0.08 0.05 -0.02 0.03 0.02 -0.17 -0.03 -0.04 -0.08 0.06 0.06 -0.14 -0.02 0.02 0.02 -0.01 -0.06 0.01 -0.04 0.12 0.02 0.01 -0.01 -0.05 -0.03 0.04 -0.01 -0.01 -0.05 -0.00 -0.05 0.13 0.01 -0.05 -0.09 -0.00 0.03 -0.03 0.10 -0.04 -0.09 0.07 0.09 0.04 0.05 0.05 -0.05 0.18 -0.02 -0.01 -0.04 -0.04 -0.04 -0.08 -0.02 0.00 -0.11 0.08 0.07 -0.18 0.01 -0.02 -0.25 -0.05 -0.08 -0.10 -0.06 -0.09 -0.07 0.09 0.09 -0.21 0.10 0.10 -0.08 -0.00 -0.12 -0.01 -0.06 0.20 0.01 -0.10 -0.13 -0.02 -0.09 -0.15 0.11 0.15 0.09 0.07 0.02 -0.02 -0.02 -0.03 -0.02 -0.06 -0.07 -0.11 -0.08 0.08 -0.07 -0.01 0.08 -0.01 -0.01 0.10 0.36 -0.05 0.11 -0.03 -0.04 -0.13 0.00 0.07 -0.11 -0.00 0.06 -0.16 -0.00 0.08 0.08 0.03 -0.01 -0.15 -0.08 -0.01 0.08 -0.13 -0.01 -0.13 -0.04 0.01 -0.08 0.09 -0.00 0.01 0.07 -0.00 -0.13 0.00 -0.01 0.08 -0.03 -0.01 0.08 -0.08 -0.01 0.08 -0.05 -0.01 -0.14 -0.08 0.01 0.08 -0.11 -0.01 0.08 -0.12 -0.01 0.08 -0.09 -0.01 -0.16 -0.10 0.02 -0.14 -0.04 0.04 -0.16 -0.08 0.04 -0.12 -0.03 0.03 -0.13 -0.01 0.06 0.08 -0.03 -0.01 0.08 0.10 -0.02 0.09 0.13 -0.03 -0.07 0.13 0.00 -0.13 0.12 -0.00 0.03 0.14 0.01 0.00 0.03 -0.01 -0.19 0.02 -0.03 -0.08 -0.02 0.00 0.08 -0.15 -0.01 0.09 -0.09 -0.01 -0.17 -0.13 0.01 -0.17 -0.10 0.05 -0.11 -0.00 0.03 -0.00 -0.04 -0.02 0.16 -0.04 -0.01 0.08 0.22 -0.02 0.13 -0.06 0.01 -0.03 0.06 0.05 0.08 -0.05 0.19 -0.13 0.45 0.08 -0.07 -0.26 -0.19 -0.03 -0.09 0.09 -0.03 0.07 -0.20 0.05 0.04 0.06 -0.03 -0.01 0.00 0.02 -0.08 -0.08 -0.06 -0.02 -0.04 -0.02 0.06 0.06 0.04 0.05 0.07 -0.05 0.03 0.02 0.04 0.00 0.02 0.07 -0.04 -0.01 0.01 0.01 0.01 -0.03 -0.03 -0.03 0.03 -0.06 -0.06 0.06 -0.07 -0.05 0.00 -0.02 -0.03 -0.01 -0.07 -0.04 -0.04 -0.07 -0.08 -0.02 -0.09 -0.07 -0.06 -0.04 -0.06 -0.04 -0.09 -0.10 0.02 -0.10 -0.08 0.04 -0.16 -0.04 0.01 0.06 0.06 -0.03 0.08 0.08 -0.02 0.07 0.07 0.06 0.07 0.09 0.05 0.02 0.05 -0.08 0.04 0.01 -0.04 0.03 0.02 0.08 -0.09 -0.06 -0.03 -0.01 -0.04 0.01 -0.08 -0.03 0.00 -0.11 -0.08 -0.08 -0.02 -0.07 0.04 -0.09 -0.10 -0.01 -0.08 -0.07 0.09 -0.43 -0.04 -0.03 0.07 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Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Pyridalyl CONF66 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 783 A 754 A 754 1224 783 124 124 3731.4466414545 43 43 43 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 -0.0662260216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.461410 0.000000 9.313283 9.944670 0.000000 7.265104 9.440424 2.937910 0.000000 7.503079 7.446510 4.315122 4.643654 0.000000 7.962542 8.657826 5.713078 5.475926 2.171970 0.000000 6.835280 8.343279 4.314908 3.376587 2.178284 2.170121 0.000000 3.061842 2.961384 10.499025 9.151414 8.061371 8.798862 8.196817 0.000000 4.033529 4.670536 9.662147 8.364636 6.192776 6.176984 6.236519 3.547693 0.000000 5.136346 5.037951 5.028520 4.515860 3.661443 5.363214 4.156397 5.556724 5.436020 0.000000 5.221169 4.671915 7.924534 7.206100 4.113889 4.407657 4.735583 4.818313 2.318824 4.119183 0.000000 4.558236 3.822543 11.443757 10.225830 8.172708 8.447113 8.446343 2.517889 2.407478 6.705585 4.181381 0.000000 3.316726 3.924789 11.205170 9.723495 8.384796 8.773523 8.395332 1.461516 2.870654 6.404890 4.728779 1.523452 0.000000 4.741018 3.722961 10.324418 9.304153 6.804198 7.046300 7.230337 3.177027 1.450785 5.800890 2.732967 1.521972 2.581493 0.000000 2.738969 2.729768 9.133997 7.874235 6.821974 7.717021 6.992346 1.369981 3.310183 4.188472 3.998459 3.190415 2.434676 3.200726 0.000000 1.758769 4.005384 8.332629 6.750026 6.321274 7.123746 6.110266 2.442460 3.470655 3.681800 4.052094 4.079389 3.169564 3.910088 1.398865 0.000000 4.015296 1.757590 8.633866 7.826307 6.297894 7.481661 6.883160 2.404134 3.835038 3.612118 3.775512 3.768215 3.483537 3.432700 1.405650 2.379051 0.000000 4.278631 4.989314 8.429188 7.241006 4.875743 4.866187 4.927470 4.304831 1.347945 4.538901 1.329117 3.639264 3.973134 2.415029 3.636127 3.481147 3.899275 0.000000 3.998903 4.008399 6.342070 5.443178 4.533656 5.925271 4.860057 4.194017 4.448064 1.367116 3.617871 5.479053 5.075861 4.741792 2.824617 2.399331 2.398437 3.805233 0.000000 2.698174 4.530231 6.942242 5.438208 5.212788 6.214393 4.981113 3.718572 4.048581 2.439019 3.875842 5.146664 4.459312 4.623680 2.450414 1.392381 2.772826 3.567337 1.392831 0.000000 4.525412 2.705651 7.315974 6.753720 5.199054 6.643118 5.930282 3.684951 4.375483 2.339287 3.593521 4.898632 4.686822 4.224703 2.447118 2.768889 1.383467 3.992146 1.396465 2.417530 0.000000 4.032906 6.089157 7.967922 6.414921 4.734267 4.424385 4.172068 5.008732 2.338685 4.621301 2.412979 4.668389 4.676610 3.675396 4.265250 3.634627 4.741299 1.406475 4.052783 3.503022 4.666420 0.000000 5.720829 6.518015 6.077450 5.239464 2.371968 2.377462 2.371918 6.431009 4.060439 3.677611 2.397747 6.274286 6.467100 4.957476 5.352103 4.785892 5.225795 2.713174 3.833720 4.000017 4.539132 2.391938 0.000000 4.860069 6.781391 6.795730 5.339203 3.630196 3.224391 2.817170 6.056500 3.591700 4.215245 2.795628 5.919094 5.923629 4.795475 5.101800 4.324890 5.349695 2.387151 4.067126 3.735205 4.913099 1.377181 1.403106 0.000000 5.836280 5.502770 6.756795 6.265764 2.787853 3.220214 3.603747 5.849551 3.526212 3.632365 1.340661 5.494572 5.914089 4.068472 4.830145 4.631557 4.469245 2.283381 3.594039 4.042494 3.867504 2.731669 1.386407 2.400614 0.000000 6.897762 7.641582 4.981274 4.544369 1.354800 1.367358 1.355331 7.776642 5.552271 4.021499 3.749505 7.744508 7.914407 6.405031 6.610084 5.962584 6.355028 4.204559 4.623593 4.951240 5.439264 3.769388 1.492885 2.519727 2.497586 0.000000 5.303606 6.355179 4.123024 3.109105 3.575302 5.088094 3.402796 6.428608 6.076286 1.434327 4.859249 7.607089 7.178352 6.713575 5.077445 4.216643 4.798479 5.069591 2.401112 2.825481 3.655943 4.741756 3.717511 4.058303 4.176723 3.738773 0.000000 6.797841 7.359924 2.706793 2.704735 3.211446 4.970702 3.350474 7.800379 7.256326 2.352519 5.702630 8.863560 8.558931 7.846287 6.433794 5.676216 5.963032 6.134015 3.640679 4.293275 4.680330 5.822705 4.264216 4.903632 4.756608 3.757449 1.496706 0.000000 7.579132 8.654122 1.747617 1.748038 3.675493 5.104833 3.305922 8.911858 8.189944 3.621456 6.671410 9.946219 9.602914 8.915576 7.560158 6.667620 7.204843 7.013718 4.835611 5.277619 5.960515 6.492077 4.883948 5.413233 5.629281 4.079084 2.489652 1.325160 0.000000 5.333912 3.410373 11.953375 10.919389 8.704469 9.135307 9.187315 2.764983 3.340951 7.109555 4.756563 1.093649 2.163015 2.128832 3.557387 4.690095 3.860843 4.461579 5.891315 5.743176 5.074810 5.605433 6.985649 6.786914 6.058634 8.417022 8.148320 9.354424 10.507437 0.000000 5.062028 4.896065 12.220958 10.890661 8.818393 8.850299 8.968116 3.403003 2.739774 7.615190 4.761376 1.095613 2.105016 2.150532 4.157632 4.881774 4.839428 4.074308 6.411667 5.966697 5.931259 4.978974 6.782360 6.300329 6.083720 8.269682 8.426266 9.689989 10.713475 1.761445 0.000000 3.840172 4.530684 12.195288 10.636478 9.468045 9.838979 9.431149 2.015810 3.861705 7.370245 5.802549 2.149741 1.089406 3.500920 3.262307 3.992859 4.317072 5.024572 6.018920 5.349846 5.593652 5.665585 7.538705 6.938200 7.000982 8.986448 8.127648 9.533990 10.571016 2.492112 2.392276 0.000000 2.631107 4.686408 10.835983 9.145118 8.064940 8.281482 7.818756 2.095066 2.541039 6.254578 4.565506 2.159384 1.088607 2.830905 2.653232 2.880720 3.876713 3.568693 4.972513 4.126447 4.882567 3.983785 6.005047 5.264928 5.666760 7.447871 6.833732 8.248682 9.191795 3.066217 2.460088 1.766170 0.000000 5.782298 4.368214 10.823423 9.961493 7.035499 7.106175 7.606660 4.202402 2.078714 6.512946 2.959352 2.166423 3.506053 1.092433 4.262278 4.967773 4.328595 2.873622 5.577938 5.577624 5.012667 4.170131 5.253272 5.212159 4.262741 6.648475 7.439441 8.459749 9.509390 2.524516 2.424557 4.296963 3.764625 0.000000 4.799831 2.835259 9.672495 8.862456 6.281956 6.840166 6.933846 3.033943 2.076251 5.031873 2.439226 2.176317 2.959636 1.086057 2.755765 3.607756 2.583287 2.547547 4.005518 4.157070 3.295974 3.873251 4.710920 4.790135 3.677137 6.079555 6.091383 7.164866 8.311400 2.439719 3.063096 3.926178 3.335031 1.761548 0.000000 2.793937 5.609447 6.521577 4.651845 5.177615 6.027808 4.520982 4.576959 4.598502 2.741532 4.425644 5.939149 5.181722 5.405274 3.412197 2.136374 3.851981 3.992705 2.167645 1.079592 3.408200 3.530681 3.992068 3.534282 4.389842 4.771289 2.542211 4.025456 4.791678 6.635329 6.655836 6.031748 4.663492 6.329057 5.056155 0.000000 5.606687 2.845478 7.171296 7.053614 5.113497 6.762326 6.203389 4.553602 5.110963 2.542430 3.967423 5.574995 5.551490 4.801832 3.425979 3.850558 2.150349 4.650313 2.149402 3.395127 1.081681 5.413869 4.887297 5.517434 4.075498 5.606043 3.972623 4.691516 6.013762 5.606689 6.620669 6.440671 5.839838 5.433519 3.771539 4.303580 0.000000 3.611656 6.569769 8.673015 6.822162 5.710801 5.270268 4.869699 4.995041 2.554310 5.351864 3.372627 4.684963 4.492096 3.992262 4.447783 3.707038 5.203598 2.159147 4.661801 3.821139 5.312521 1.081628 3.391487 2.155983 3.811678 4.670106 5.358003 6.536183 7.128665 5.716151 4.840110 5.365174 3.615102 4.550666 4.383559 3.720437 6.169968 0.000000 5.139522 7.715566 6.623518 4.856321 3.986605 3.329162 2.549194 6.789856 4.475949 4.715670 3.878500 6.786743 6.651370 5.764477 5.840526 4.876693 6.194070 3.380992 4.695679 4.209275 5.714726 2.141522 2.166529 1.082882 3.389528 2.746133 4.226147 4.990736 5.249161 7.704782 7.108174 7.613857 5.882726 6.206518 5.808152 3.731365 6.348234 2.502222 0.000000 6.718917 5.603939 6.560342 6.553203 2.500425 3.325182 3.948916 6.456853 4.379202 3.755643 2.063459 6.111130 6.634788 4.653732 5.412558 5.360094 4.785710 3.248761 3.950238 4.694935 4.031063 3.815215 2.151561 3.392649 1.083908 2.715746 4.436216 4.738053 5.650198 6.524426 6.758065 7.714545 6.516144 4.729102 4.103368 5.110619 3.944980 4.894585 4.301298 0.000000 5.041677 6.602768 4.526907 3.125362 4.654258 6.070470 4.233347 6.426576 6.548771 2.079434 5.642726 7.906582 7.275126 7.192685 5.124210 4.148849 4.998355 5.682661 2.704163 2.819403 3.983624 5.282961 4.636101 4.738977 5.115855 4.734726 1.096546 2.151228 2.870667 8.448407 8.734406 8.139130 6.911099 8.018994 6.595479 2.367770 4.413045 5.727389 4.793535 5.451079 0.000000 4.953353 6.620815 4.467007 2.979971 3.285983 4.383837 2.613800 6.360576 5.526042 2.083571 4.403553 7.300160 6.904494 6.359263 5.060414 4.065875 4.990242 4.446977 2.685864 2.735134 4.007103 3.892311 2.958439 3.093623 3.696214 3.061455 1.094689 2.143614 2.795658 7.960314 8.016660 7.878024 6.425807 7.051992 5.886725 2.238015 4.474256 4.475590 3.151839 4.162308 1.775703 0.000000 7.389544 7.141210 2.844781 3.695137 3.158613 5.188142 3.943679 7.995179 7.509258 2.445963 5.759525 8.995197 8.811822 7.926303 6.629446 6.079326 5.937341 6.399092 3.812793 4.752731 4.576023 6.304060 4.570114 5.436674 4.794543 4.043131 2.215598 1.083541 2.077268 9.379024 9.871764 9.799070 8.621205 8.472339 7.144645 4.706163 4.338075 7.118020 5.682935 4.540133 2.919783 2.961061 0.000000 C18H14Cl4F3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5249,-1.3876,-2.7617;3.7847,-1.452,2.552;-6.0244,-1.2377,.9295;-4.6569,-1.2777,-1.6705;-2.882,1.6747,1.4434;-2.9341,3.5275,.3113;-3.2497,1.6353,-.7032;4.3974,-1.2938,-.341;2.9768,1.9508,-.5436;-.9997,-1.4306,.9742;1.1793,2.0645,.917;5.1462,1.0809,.0335;4.9646,-.0835,-.9321;3.8664,1.7017,.575;3.0538,-1.3252,-.075;2.0653,-1.3573,-1.0643;2.6016,-1.4167,1.2527;1.6483,2.0189,-.3258;.3043,-1.4281,.5637;.7049,-1.3926,-.7698;1.2588,-1.466,1.5823;.8314,2.0372,-1.4706;-1.0415,2.1194,.0148;-.5331,2.0925,-1.2926;-.1512,2.0997,1.0774;-2.5093,2.2286,.2646;-2.0215,-1.4663,-.0318;-3.3343,-1.4129,.6849;-4.505,-1.3236,.0703;5.758,.7763,.8872;5.7142,1.8392,-.5167;5.9376,-.4114,-1.2963;4.3636,.2222,-1.7867;4.076,2.6492,1.0766;3.3668,1.0504,1.2862;-.0073,-1.3906,-1.5811;.9406,-1.5132,2.615;1.2809,1.989,-2.4533;-1.1999,2.0997,-2.1458;-.5105,2.1188,2.0998;-1.9295,-2.3861,-.6216;-1.9159,-.6126,-.7089;-3.3133,-1.4375,1.768; 0.2209652 0.0783304 0.0728214 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= 754 RedAO= T EigKep= 1.20D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 7.47D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.57695752270 -3115.57695752257 0.000000000138 -3115.57695752 2 3.106488529584e+03 -1.482410239415e+04 4.870644645505e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323380160 LenY= 11322766288 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. PT976.500S Tue Sep 3 10:46:39 2024 -101.57692 -101.57566 -101.56594 -101.56441 -24.72177 -24.72124 -24.71633 -19.17163 -19.16775 -19.15752 -14.32513 -10.43844 -10.29202 -10.28208 -10.25586 -10.25575 -10.25275 -10.25153 -10.24315 -10.22864 -10.22368 -10.22361 -10.20685 -10.20608 -10.20276 -10.19356 -10.19220 -10.18990 -10.17255 -9.49140 -9.49001 -9.48078 -9.47914 -7.25617 -7.25493 -7.24610 -7.24583 -7.24537 -7.24460 -7.24442 -7.24378 -7.23565 -7.23515 -7.23407 -7.23345 -1.32438 -1.23949 -1.23273 -1.08982 -1.08582 -1.06883 -0.95911 -0.92736 -0.91065 -0.88512 -0.84835 -0.83944 -0.83851 -0.81037 -0.79975 -0.78362 -0.75469 -0.74968 -0.72239 -0.70479 -0.68870 -0.66072 -0.64802 -0.62647 -0.61540 -0.60519 -0.60351 -0.59236 -0.58203 -0.57110 -0.55502 -0.54840 -0.53255 -0.52530 -0.51675 -0.50220 -0.49471 -0.48782 -0.48353 -0.48194 -0.47351 -0.46801 -0.46555 -0.46290 -0.45640 -0.44767 -0.44676 -0.44389 -0.44118 -0.43470 -0.43279 -0.42514 -0.41993 -0.41604 -0.41166 -0.40500 -0.39790 -0.39741 -0.38727 -0.38357 -0.37624 -0.36902 -0.36483 -0.35724 -0.34989 -0.34741 -0.34116 -0.33893 -0.32871 -0.32562 -0.32402 -0.30912 -0.30703 -0.29885 -0.28811 -0.26323 -0.25968 -0.25304 -0.23475 -0.04569 -0.03851 -0.03470 -0.02374 -0.02055 -0.01864 -0.01331 0.00227 0.01204 0.01339 0.01603 0.01952 0.02045 0.02419 0.03292 0.03491 0.03853 0.04310 0.04495 0.04997 0.05298 0.05963 0.06063 0.06352 0.06792 0.07225 0.07582 0.08074 0.08150 0.08223 0.08630 0.08947 0.09054 0.09646 0.09768 0.10149 0.10433 0.10705 0.10912 0.11123 0.11164 0.11426 0.11524 0.12246 0.12314 0.12677 0.12769 0.13041 0.13129 0.13481 0.13741 0.14019 0.14172 0.14597 0.14806 0.15033 0.15452 0.15579 0.15629 0.16238 0.16364 0.16606 0.16853 0.16944 0.17517 0.17735 0.17818 0.18000 0.18251 0.18402 0.18682 0.18995 0.19223 0.19681 0.19741 0.19977 0.20282 0.20658 0.20795 0.21224 0.21381 0.21809 0.21950 0.22067 0.22391 0.22517 0.22919 0.23042 0.23082 0.23843 0.24012 0.24090 0.24304 0.24583 0.24673 0.24954 0.25268 0.25411 0.25568 0.25892 0.26133 0.26479 0.26536 0.26806 0.26840 0.27110 0.27516 0.27723 0.28296 0.28643 0.29124 0.29282 0.29666 0.30120 0.30287 0.30485 0.31087 0.31232 0.31507 0.31920 0.32048 0.32166 0.32812 0.33432 0.33543 0.33672 0.34177 0.34481 0.34583 0.34858 0.35447 0.35519 0.35923 0.36157 0.36732 0.36922 0.37256 0.37362 0.37671 0.37927 0.38068 0.38690 0.38910 0.39646 0.40047 0.40628 0.41070 0.41616 0.42262 0.42975 0.43475 0.43544 0.43983 0.44391 0.44934 0.45316 0.45651 0.46064 0.46441 0.47028 0.47936 0.48585 0.49121 0.49464 0.50065 0.50278 0.50948 0.51068 0.51523 0.52427 0.52742 0.53075 0.53295 0.53885 0.54408 0.54826 0.55208 0.55490 0.55815 0.56324 0.57042 0.57396 0.58164 0.59065 0.59795 0.60262 0.61153 0.61322 0.62075 0.62722 0.63331 0.63536 0.63720 0.64232 0.64520 0.64897 0.65148 0.65747 0.66347 0.66692 0.67257 0.67690 0.68003 0.68281 0.68924 0.69139 0.70083 0.70438 0.71020 0.71833 0.72082 0.72333 0.72687 0.73285 0.73478 0.73942 0.74305 0.74692 0.75098 0.75548 0.76202 0.76697 0.76940 0.77606 0.78022 0.78449 0.79250 0.79911 0.80326 0.80404 0.81646 0.82126 0.82770 0.83430 0.85356 0.85730 0.85866 0.86556 0.87176 0.87827 0.88423 0.89016 0.89468 0.89816 0.90253 0.90944 0.91312 0.91652 0.92345 0.92633 0.93307 0.93723 0.94119 0.94464 0.95074 0.95524 0.96329 0.96586 0.96940 0.97296 0.98178 0.98698 0.98964 0.99724 1.00643 1.00852 1.01147 1.02027 1.02435 1.03091 1.03775 1.04320 1.05197 1.05535 1.06277 1.07487 1.08144 1.08553 1.09539 1.10033 1.11028 1.11450 1.12704 1.13395 1.14119 1.14537 1.15690 1.15947 1.17253 1.18092 1.18734 1.19244 1.20035 1.20907 1.21441 1.22366 1.22706 1.23775 1.24440 1.25899 1.26777 1.28055 1.29330 1.30066 1.30458 1.31806 1.32825 1.33546 1.33602 1.35457 1.36473 1.36842 1.37895 1.38394 1.39851 1.40786 1.42013 1.43260 1.43797 1.44054 1.44891 1.47223 1.48569 1.48776 1.48811 1.49982 1.50531 1.50789 1.51861 1.52584 1.54168 1.54562 1.55245 1.55821 1.56332 1.57482 1.58120 1.58567 1.59242 1.60269 1.60642 1.60997 1.61449 1.62290 1.62542 1.62703 1.63599 1.64193 1.65234 1.65655 1.66183 1.67293 1.68280 1.68547 1.70047 1.70711 1.71070 1.71654 1.72228 1.72540 1.73241 1.73942 1.75144 1.76120 1.77622 1.77847 1.78633 1.79904 1.80047 1.81845 1.81974 1.82601 1.82847 1.83669 1.84575 1.85159 1.86089 1.88070 1.88495 1.89005 1.90226 1.91147 1.91908 1.93243 1.94597 1.95027 1.97074 1.97941 1.99020 1.99574 2.00527 2.01392 2.02165 2.02575 2.02974 2.04127 2.05647 2.06429 2.07126 2.08663 2.10099 2.10470 2.11767 2.13160 2.13889 2.14673 2.16165 2.16557 2.17014 2.17426 2.19382 2.20648 2.22079 2.22184 2.24229 2.25626 2.26196 2.26682 2.27096 2.27680 2.29626 2.30205 2.30939 2.31275 2.32452 2.33787 2.34060 2.34930 2.36123 2.37263 2.38020 2.38334 2.41628 2.43009 2.47665 2.47916 2.48855 2.49299 2.50984 2.51309 2.53647 2.53821 2.55125 2.55503 2.56986 2.57276 2.58539 2.59383 2.59689 2.61489 2.63120 2.63706 2.65089 2.66087 2.67759 2.68737 2.70535 2.72066 2.73027 2.73604 2.74518 2.75554 2.77697 2.78998 2.79367 2.80063 2.80607 2.80909 2.81739 2.82543 2.83082 2.84568 2.85432 2.85786 2.86819 2.87276 2.88439 2.89707 2.91079 2.91379 2.92644 2.93558 2.94772 2.95239 2.96579 2.97530 2.98071 2.98449 3.00006 3.01841 3.05567 3.06457 3.07816 3.09265 3.10465 3.11544 3.12610 3.15305 3.15567 3.17333 3.18026 3.18373 3.20120 3.21128 3.22146 3.23991 3.25028 3.25478 3.27703 3.29167 3.32492 3.36656 3.37542 3.39502 3.41642 3.43065 3.46202 3.48895 3.50735 3.55160 3.56126 3.63462 3.71242 3.71377 3.72313 3.74083 3.74675 3.75901 3.77213 3.77768 3.78230 3.79595 3.80921 3.81088 3.82466 3.85448 3.88172 3.88890 3.91468 3.92284 3.96863 3.96995 4.00618 4.02226 4.07182 4.07416 4.09382 4.10930 4.11300 4.13113 4.16209 4.18318 4.20092 4.20318 4.22329 4.26438 4.34498 4.45055 4.51275 4.71634 4.83270 4.92324 4.93605 5.10826 5.14666 5.18635 5.22315 5.37010 5.43043 5.44063 5.72772 5.83313 5.84214 6.36407 6.37741 6.39963 6.40897 6.43159 6.46361 6.51256 6.73689 6.75755 9.76118 9.79050 9.81814 9.85630 23.50211 23.53990 23.56560 23.73508 23.85418 23.88207 23.88965 23.89991 23.92595 23.93428 23.96843 23.98055 24.00473 24.07200 24.07813 24.14020 24.15058 24.20751 25.85451 25.90954 25.92110 25.97946 26.02484 26.07012 26.25808 26.29532 26.53041 26.56142 26.82349 26.90904 35.68421 49.96132 49.98795 49.99765 66.76552 66.77929 66.83699 215.75230 215.78475 215.81829 215.86304 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.115168 0.239864 0.565663 0.284203 -0.071360 -0.063082 -0.055659 -0.146208 -0.004038 -0.020879 -0.070250 -0.465744 -0.194645 -0.189839 -1.195203 0.295951 1.151346 0.266340 -0.586447 0.144020 -0.320133 -0.471427 -0.005397 -0.531993 -0.246785 0.766826 -0.786532 -0.233693 -0.714695 0.204171 0.187372 0.189156 0.180911 0.195879 0.193677 0.193244 0.190252 0.183475 0.190509 0.184012 0.236592 0.230657 0.215056 -0.00000 2.3383 1.3444 -2.2449 3.5092 -209.7435 -204.5166 -190.2361 18.4686 -2.0574 -3.2128 -8.2447 -3.0179 11.2626 18.4686 -2.0574 -3.2128 140.0020 12.9705 -6.8720 -16.8843 73.7085 -6.0510 -29.7830 21.7800 -5.0588 6.7029 -13096.9554 -3555.0274 -2196.3703 209.9719 -168.5438 19.9957 14.0324 -22.1072 -14.5120 -2925.2532 -2545.4575 -948.5668 3.4234 14.1554 -9.7202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-03T00:00:00.000 0 Wavefunction Pyridalyl CONF66 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.5769575 RMSD=3.469e-10 Dipole=-1.2301069,-0.1187319,-0.6155242 Quadrupole=8.837198,-14.3575235,5.5203255,7.6760121,0.269844,6.049659 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -1.9837260678 1.7919461027 -3.0382842843 0 -1.7838601233 4.0758184056 1.9186281729 0 5.7180711448 -2.2470720137 0.2942673828 0 4.044649026 -2.1571015803 -2.1187965831 0 1.7139563506 -2.4979569551 1.8831041709 0 0.5084640056 -4.2622024094 1.4936417962 0 1.5533520846 -3.2885717416 -0.1402731838 0 -3.0152137579 3.4930574633 -0.7108116004 0 -3.645857926 0.134350251 0.2418150109 0 1.7437372215 0.8328580295 0.3629232908 0 -1.9173757099 -0.5840109929 1.6104824683 0 -4.8147527761 2.222089734 0.508232079 0 -4.2585758976 2.7320211726 -0.8152263112 0 -3.9854091643 1.1577930898 1.2124055419 0 -1.8457165237 2.8114224657 -0.4998655306 0 -1.2458800134 1.981737488 -1.453093099 0 -1.1312600438 2.9939438052 0.696833677 0 -2.5528344858 -0.6281440654 0.4439508084 0 0.5895246972 1.4727084831 0.0060046986 0 -0.0541621092 1.3013697779 -1.2172242257 0 0.0614077243 2.3443921761 0.9606641673 0 -2.1545240686 -1.4405549374 -0.6328541316 0 -0.3420810644 -2.171682423 0.7462285165 0 -1.0341552336 -2.2253441875 -0.4731407173 0 -0.8178383266 -1.338783443 1.7472570975 0 0.8494023194 -3.0374081705 0.9903434996 0 2.3688008134 -0.0181783311 -0.6078117694 0 3.5688094794 -0.6191892212 0.0546789746 0 4.3355840445 -1.5414424871 -0.5088404249 0 -4.9578769584 3.0515184894 1.2065387626 0 -5.8070092582 1.8179142495 0.279239168 0 -4.955755683 3.4446964916 -1.254361725 0 -4.1250131718 1.9078366585 -1.513757885 0 -4.5519604663 0.698324885 2.025620426 0 -3.0701718174 1.5655108188 1.6314848715 0 0.3424715048 0.6564600744 -1.9868290976 0 0.5770097054 2.4875116559 1.9007202001 0 -2.7144017343 -1.4204017963 -1.5580833892 0 -0.6866424045 -2.8596569655 -1.2790661136 0 -0.3067009995 -1.2730427921 2.7008158782 0 2.6553911871 0.5704082758 -1.4874966956 0 1.6731763145 -0.7997270121 -0.9297306155 0 3.8074711639 -0.281980873 1.0563732749 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9837,1.7919,-3.0383;-1.7839,4.0758,1.9186;5.7181,-2.2471,.2943;4.0446,-2.1571,-2.1188;1.714,-2.498,1.8831;.5085,-4.2622,1.4936;1.5534,-3.2886,-.1403;-3.0152,3.4931,-.7108;-3.6459,.1343,.2418;1.7437,.8329,.3629;-1.9174,-.584,1.6105;-4.8148,2.2221,.5082;-4.2586,2.732,-.8152;-3.9854,1.1578,1.2124;-1.8457,2.8114,-.4999;-1.2459,1.9817,-1.4531;-1.1313,2.9939,.6968;-2.5528,-.6281,.444;.5895,1.4727,.006;-.0542,1.3014,-1.2172;.0614,2.3444,.9607;-2.1545,-1.4406,-.6329;-.3421,-2.1717,.7462;-1.0342,-2.2253,-.4731;-.8178,-1.3388,1.7473;.8494,-3.0374,.9903;2.3688,-.0182,-.6078;3.5688,-.6192,.0547;4.3356,-1.5414,-.5088;-4.9579,3.0515,1.2065;-5.807,1.8179,.2792;-4.9558,3.4447,-1.2544;-4.125,1.9078,-1.5138;-4.552,.6983,2.0256;-3.0702,1.5655,1.6315;.3425,.6565,-1.9868;.577,2.4875,1.9007;-2.7144,-1.4204,-1.5581;-.6866,-2.8597,-1.2791;-.3067,-1.273,2.7008;2.6554,.5704,-1.4875;1.6732,-.7997,-.9297;3.8075,-.282,1.0564; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Pyridalyl CONF66 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 783 A 754 A 754 1224 783 124 124 3731.4466414545 43 43 43 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 -0.0662260216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.461410 0.000000 9.313283 9.944670 0.000000 7.265104 9.440424 2.937910 0.000000 7.503079 7.446510 4.315122 4.643654 0.000000 7.962542 8.657826 5.713078 5.475926 2.171970 0.000000 6.835280 8.343279 4.314908 3.376587 2.178284 2.170121 0.000000 3.061842 2.961384 10.499025 9.151414 8.061371 8.798862 8.196817 0.000000 4.033529 4.670536 9.662147 8.364636 6.192776 6.176984 6.236519 3.547693 0.000000 5.136346 5.037951 5.028520 4.515860 3.661443 5.363214 4.156397 5.556724 5.436020 0.000000 5.221169 4.671915 7.924534 7.206100 4.113889 4.407657 4.735583 4.818313 2.318824 4.119183 0.000000 4.558236 3.822543 11.443757 10.225830 8.172708 8.447113 8.446343 2.517889 2.407478 6.705585 4.181381 0.000000 3.316726 3.924789 11.205170 9.723495 8.384796 8.773523 8.395332 1.461516 2.870654 6.404890 4.728779 1.523452 0.000000 4.741018 3.722961 10.324418 9.304153 6.804198 7.046300 7.230337 3.177027 1.450785 5.800890 2.732967 1.521972 2.581493 0.000000 2.738969 2.729768 9.133997 7.874235 6.821974 7.717021 6.992346 1.369981 3.310183 4.188472 3.998459 3.190415 2.434676 3.200726 0.000000 1.758769 4.005384 8.332629 6.750026 6.321274 7.123746 6.110266 2.442460 3.470655 3.681800 4.052094 4.079389 3.169564 3.910088 1.398865 0.000000 4.015296 1.757590 8.633866 7.826307 6.297894 7.481661 6.883160 2.404134 3.835038 3.612118 3.775512 3.768215 3.483537 3.432700 1.405650 2.379051 0.000000 4.278631 4.989314 8.429188 7.241006 4.875743 4.866187 4.927470 4.304831 1.347945 4.538901 1.329117 3.639264 3.973134 2.415029 3.636127 3.481147 3.899275 0.000000 3.998903 4.008399 6.342070 5.443178 4.533656 5.925271 4.860057 4.194017 4.448064 1.367116 3.617871 5.479053 5.075861 4.741792 2.824617 2.399331 2.398437 3.805233 0.000000 2.698174 4.530231 6.942242 5.438208 5.212788 6.214393 4.981113 3.718572 4.048581 2.439019 3.875842 5.146664 4.459312 4.623680 2.450414 1.392381 2.772826 3.567337 1.392831 0.000000 4.525412 2.705651 7.315974 6.753720 5.199054 6.643118 5.930282 3.684951 4.375483 2.339287 3.593521 4.898632 4.686822 4.224703 2.447118 2.768889 1.383467 3.992146 1.396465 2.417530 0.000000 4.032906 6.089157 7.967922 6.414921 4.734267 4.424385 4.172068 5.008732 2.338685 4.621301 2.412979 4.668389 4.676610 3.675396 4.265250 3.634627 4.741299 1.406475 4.052783 3.503022 4.666420 0.000000 5.720829 6.518015 6.077450 5.239464 2.371968 2.377462 2.371918 6.431009 4.060439 3.677611 2.397747 6.274286 6.467100 4.957476 5.352103 4.785892 5.225795 2.713174 3.833720 4.000017 4.539132 2.391938 0.000000 4.860069 6.781391 6.795730 5.339203 3.630196 3.224391 2.817170 6.056500 3.591700 4.215245 2.795628 5.919094 5.923629 4.795475 5.101800 4.324890 5.349695 2.387151 4.067126 3.735205 4.913099 1.377181 1.403106 0.000000 5.836280 5.502770 6.756795 6.265764 2.787853 3.220214 3.603747 5.849551 3.526212 3.632365 1.340661 5.494572 5.914089 4.068472 4.830145 4.631557 4.469245 2.283381 3.594039 4.042494 3.867504 2.731669 1.386407 2.400614 0.000000 6.897762 7.641582 4.981274 4.544369 1.354800 1.367358 1.355331 7.776642 5.552271 4.021499 3.749505 7.744508 7.914407 6.405031 6.610084 5.962584 6.355028 4.204559 4.623593 4.951240 5.439264 3.769388 1.492885 2.519727 2.497586 0.000000 5.303606 6.355179 4.123024 3.109105 3.575302 5.088094 3.402796 6.428608 6.076286 1.434327 4.859249 7.607089 7.178352 6.713575 5.077445 4.216643 4.798479 5.069591 2.401112 2.825481 3.655943 4.741756 3.717511 4.058303 4.176723 3.738773 0.000000 6.797841 7.359924 2.706793 2.704735 3.211446 4.970702 3.350474 7.800379 7.256326 2.352519 5.702630 8.863560 8.558931 7.846287 6.433794 5.676216 5.963032 6.134015 3.640679 4.293275 4.680330 5.822705 4.264216 4.903632 4.756608 3.757449 1.496706 0.000000 7.579132 8.654122 1.747617 1.748038 3.675493 5.104833 3.305922 8.911858 8.189944 3.621456 6.671410 9.946219 9.602914 8.915576 7.560158 6.667620 7.204843 7.013718 4.835611 5.277619 5.960515 6.492077 4.883948 5.413233 5.629281 4.079084 2.489652 1.325160 0.000000 5.333912 3.410373 11.953375 10.919389 8.704469 9.135307 9.187315 2.764983 3.340951 7.109555 4.756563 1.093649 2.163015 2.128832 3.557387 4.690095 3.860843 4.461579 5.891315 5.743176 5.074810 5.605433 6.985649 6.786914 6.058634 8.417022 8.148320 9.354424 10.507437 0.000000 5.062028 4.896065 12.220958 10.890661 8.818393 8.850299 8.968116 3.403003 2.739774 7.615190 4.761376 1.095613 2.105016 2.150532 4.157632 4.881774 4.839428 4.074308 6.411667 5.966697 5.931259 4.978974 6.782360 6.300329 6.083720 8.269682 8.426266 9.689989 10.713475 1.761445 0.000000 3.840172 4.530684 12.195288 10.636478 9.468045 9.838979 9.431149 2.015810 3.861705 7.370245 5.802549 2.149741 1.089406 3.500920 3.262307 3.992859 4.317072 5.024572 6.018920 5.349846 5.593652 5.665585 7.538705 6.938200 7.000982 8.986448 8.127648 9.533990 10.571016 2.492112 2.392276 0.000000 2.631107 4.686408 10.835983 9.145118 8.064940 8.281482 7.818756 2.095066 2.541039 6.254578 4.565506 2.159384 1.088607 2.830905 2.653232 2.880720 3.876713 3.568693 4.972513 4.126447 4.882567 3.983785 6.005047 5.264928 5.666760 7.447871 6.833732 8.248682 9.191795 3.066217 2.460088 1.766170 0.000000 5.782298 4.368214 10.823423 9.961493 7.035499 7.106175 7.606660 4.202402 2.078714 6.512946 2.959352 2.166423 3.506053 1.092433 4.262278 4.967773 4.328595 2.873622 5.577938 5.577624 5.012667 4.170131 5.253272 5.212159 4.262741 6.648475 7.439441 8.459749 9.509390 2.524516 2.424557 4.296963 3.764625 0.000000 4.799831 2.835259 9.672495 8.862456 6.281956 6.840166 6.933846 3.033943 2.076251 5.031873 2.439226 2.176317 2.959636 1.086057 2.755765 3.607756 2.583287 2.547547 4.005518 4.157070 3.295974 3.873251 4.710920 4.790135 3.677137 6.079555 6.091383 7.164866 8.311400 2.439719 3.063096 3.926178 3.335031 1.761548 0.000000 2.793937 5.609447 6.521577 4.651845 5.177615 6.027808 4.520982 4.576959 4.598502 2.741532 4.425644 5.939149 5.181722 5.405274 3.412197 2.136374 3.851981 3.992705 2.167645 1.079592 3.408200 3.530681 3.992068 3.534282 4.389842 4.771289 2.542211 4.025456 4.791678 6.635329 6.655836 6.031748 4.663492 6.329057 5.056155 0.000000 5.606687 2.845478 7.171296 7.053614 5.113497 6.762326 6.203389 4.553602 5.110963 2.542430 3.967423 5.574995 5.551490 4.801832 3.425979 3.850558 2.150349 4.650313 2.149402 3.395127 1.081681 5.413869 4.887297 5.517434 4.075498 5.606043 3.972623 4.691516 6.013762 5.606689 6.620669 6.440671 5.839838 5.433519 3.771539 4.303580 0.000000 3.611656 6.569769 8.673015 6.822162 5.710801 5.270268 4.869699 4.995041 2.554310 5.351864 3.372627 4.684963 4.492096 3.992262 4.447783 3.707038 5.203598 2.159147 4.661801 3.821139 5.312521 1.081628 3.391487 2.155983 3.811678 4.670106 5.358003 6.536183 7.128665 5.716151 4.840110 5.365174 3.615102 4.550666 4.383559 3.720437 6.169968 0.000000 5.139522 7.715566 6.623518 4.856321 3.986605 3.329162 2.549194 6.789856 4.475949 4.715670 3.878500 6.786743 6.651370 5.764477 5.840526 4.876693 6.194070 3.380992 4.695679 4.209275 5.714726 2.141522 2.166529 1.082882 3.389528 2.746133 4.226147 4.990736 5.249161 7.704782 7.108174 7.613857 5.882726 6.206518 5.808152 3.731365 6.348234 2.502222 0.000000 6.718917 5.603939 6.560342 6.553203 2.500425 3.325182 3.948916 6.456853 4.379202 3.755643 2.063459 6.111130 6.634788 4.653732 5.412558 5.360094 4.785710 3.248761 3.950238 4.694935 4.031063 3.815215 2.151561 3.392649 1.083908 2.715746 4.436216 4.738053 5.650198 6.524426 6.758065 7.714545 6.516144 4.729102 4.103368 5.110619 3.944980 4.894585 4.301298 0.000000 5.041677 6.602768 4.526907 3.125362 4.654258 6.070470 4.233347 6.426576 6.548771 2.079434 5.642726 7.906582 7.275126 7.192685 5.124210 4.148849 4.998355 5.682661 2.704163 2.819403 3.983624 5.282961 4.636101 4.738977 5.115855 4.734726 1.096546 2.151228 2.870667 8.448407 8.734406 8.139130 6.911099 8.018994 6.595479 2.367770 4.413045 5.727389 4.793535 5.451079 0.000000 4.953353 6.620815 4.467007 2.979971 3.285983 4.383837 2.613800 6.360576 5.526042 2.083571 4.403553 7.300160 6.904494 6.359263 5.060414 4.065875 4.990242 4.446977 2.685864 2.735134 4.007103 3.892311 2.958439 3.093623 3.696214 3.061455 1.094689 2.143614 2.795658 7.960314 8.016660 7.878024 6.425807 7.051992 5.886725 2.238015 4.474256 4.475590 3.151839 4.162308 1.775703 0.000000 7.389544 7.141210 2.844781 3.695137 3.158613 5.188142 3.943679 7.995179 7.509258 2.445963 5.759525 8.995197 8.811822 7.926303 6.629446 6.079326 5.937341 6.399092 3.812793 4.752731 4.576023 6.304060 4.570114 5.436674 4.794543 4.043131 2.215598 1.083541 2.077268 9.379024 9.871764 9.799070 8.621205 8.472339 7.144645 4.706163 4.338075 7.118020 5.682935 4.540133 2.919783 2.961061 0.000000 C18H14Cl4F3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 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0.2209652 0.0783304 0.0728214 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= 754 RedAO= T EigKep= 1.20D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 7.47D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.57695752270 -3115.57695752290 -0.000000000196 -3115.57695752 2 3.106488529584e+03 -1.482410239415e+04 4.870644645505e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323380160 LenY= 11322766288 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 4.4694 277.40 0.0131 0.000 124 125 0.69914 -3115.41270861 2 Singlet-A 4.6133 268.75 0.0386 0.000 122 128 -0.10453 122 131 0.10598 124 126 0.65359 3 Singlet-A 4.7645 260.23 0.0023 0.000 124 126 0.11880 124 127 0.68963 4 Singlet-A 4.9513 250.41 0.0396 0.000 118 127 0.15777 123 125 0.64707 5 Singlet-A 4.9641 249.76 0.0027 0.000 123 125 -0.10598 124 128 -0.31317 124 129 -0.19080 124 130 0.47311 124 131 -0.31554 6 Singlet-A 5.1396 241.23 0.0019 0.000 122 125 -0.29321 123 125 -0.12386 123 126 0.27203 124 126 0.10090 124 128 0.44960 124 129 -0.14517 124 130 0.24467 7 Singlet-A 5.1665 239.98 0.0247 0.000 122 125 0.22391 122 126 -0.13201 123 126 0.59688 123 127 -0.14611 124 128 -0.15619 8 Singlet-A 5.1835 239.19 0.0260 0.000 120 125 0.13862 121 125 -0.15704 122 125 0.50415 122 126 0.15587 123 125 0.10330 124 128 0.32770 124 130 0.15861 9 Singlet-A 5.3301 232.61 0.0074 0.000 120 125 0.63605 120 126 0.10238 120 127 -0.18522 122 125 -0.15941 10 Singlet-A 5.3589 231.36 0.0005 0.000 121 129 0.25672 122 129 0.14084 124 129 0.56363 124 130 0.24724 PT33451.300S Tue Sep 3 11:56:56 2024 -101.57692 -101.57566 -101.56594 -101.56441 -24.72177 -24.72124 -24.71633 -19.17163 -19.16775 -19.15752 -14.32513 -10.43844 -10.29202 -10.28208 -10.25586 -10.25575 -10.25275 -10.25153 -10.24315 -10.22864 -10.22368 -10.22361 -10.20685 -10.20608 -10.20276 -10.19356 -10.19220 -10.18990 -10.17255 -9.49140 -9.49001 -9.48078 -9.47914 -7.25617 -7.25493 -7.24610 -7.24583 -7.24537 -7.24460 -7.24442 -7.24378 -7.23565 -7.23515 -7.23407 -7.23345 -1.32438 -1.23949 -1.23273 -1.08982 -1.08582 -1.06883 -0.95911 -0.92736 -0.91065 -0.88512 -0.84835 -0.83944 -0.83851 -0.81037 -0.79975 -0.78362 -0.75469 -0.74968 -0.72239 -0.70479 -0.68870 -0.66072 -0.64802 -0.62647 -0.61540 -0.60519 -0.60351 -0.59236 -0.58203 -0.57110 -0.55502 -0.54840 -0.53255 -0.52530 -0.51675 -0.50220 -0.49471 -0.48782 -0.48353 -0.48194 -0.47351 -0.46801 -0.46555 -0.46290 -0.45640 -0.44767 -0.44676 -0.44389 -0.44118 -0.43470 -0.43279 -0.42514 -0.41993 -0.41604 -0.41166 -0.40500 -0.39790 -0.39741 -0.38727 -0.38357 -0.37624 -0.36902 -0.36483 -0.35724 -0.34989 -0.34741 -0.34116 -0.33893 -0.32871 -0.32562 -0.32402 -0.30912 -0.30703 -0.29885 -0.28811 -0.26323 -0.25968 -0.25304 -0.23475 -0.04569 -0.03851 -0.03470 -0.02374 -0.02055 -0.01864 -0.01331 0.00227 0.01204 0.01339 0.01603 0.01952 0.02045 0.02419 0.03292 0.03491 0.03853 0.04310 0.04495 0.04997 0.05298 0.05963 0.06063 0.06352 0.06792 0.07225 0.07582 0.08074 0.08150 0.08223 0.08630 0.08947 0.09054 0.09646 0.09768 0.10149 0.10433 0.10705 0.10912 0.11123 0.11164 0.11426 0.11524 0.12246 0.12314 0.12677 0.12769 0.13041 0.13129 0.13481 0.13741 0.14019 0.14172 0.14597 0.14806 0.15033 0.15452 0.15579 0.15629 0.16238 0.16364 0.16606 0.16853 0.16944 0.17517 0.17735 0.17818 0.18000 0.18251 0.18402 0.18682 0.18995 0.19223 0.19681 0.19741 0.19977 0.20282 0.20658 0.20795 0.21224 0.21381 0.21809 0.21950 0.22067 0.22391 0.22517 0.22919 0.23042 0.23082 0.23843 0.24012 0.24090 0.24304 0.24583 0.24673 0.24954 0.25268 0.25411 0.25568 0.25892 0.26133 0.26479 0.26536 0.26806 0.26840 0.27110 0.27516 0.27723 0.28296 0.28643 0.29124 0.29282 0.29666 0.30120 0.30287 0.30485 0.31087 0.31232 0.31507 0.31920 0.32048 0.32166 0.32812 0.33432 0.33543 0.33672 0.34177 0.34481 0.34583 0.34858 0.35447 0.35519 0.35923 0.36157 0.36732 0.36922 0.37256 0.37362 0.37671 0.37927 0.38068 0.38690 0.38910 0.39646 0.40047 0.40628 0.41070 0.41616 0.42262 0.42975 0.43475 0.43544 0.43983 0.44391 0.44934 0.45316 0.45651 0.46064 0.46441 0.47028 0.47936 0.48585 0.49121 0.49464 0.50065 0.50278 0.50948 0.51068 0.51523 0.52427 0.52742 0.53075 0.53295 0.53885 0.54408 0.54826 0.55208 0.55490 0.55815 0.56324 0.57042 0.57396 0.58164 0.59065 0.59795 0.60262 0.61153 0.61322 0.62075 0.62722 0.63331 0.63536 0.63720 0.64232 0.64520 0.64897 0.65148 0.65747 0.66347 0.66692 0.67257 0.67690 0.68003 0.68281 0.68924 0.69139 0.70083 0.70438 0.71020 0.71833 0.72082 0.72333 0.72687 0.73285 0.73478 0.73942 0.74305 0.74692 0.75098 0.75548 0.76202 0.76697 0.76940 0.77606 0.78022 0.78449 0.79250 0.79911 0.80326 0.80404 0.81646 0.82126 0.82770 0.83430 0.85356 0.85730 0.85866 0.86556 0.87176 0.87827 0.88423 0.89016 0.89468 0.89816 0.90253 0.90944 0.91312 0.91652 0.92345 0.92633 0.93307 0.93723 0.94119 0.94464 0.95074 0.95524 0.96329 0.96586 0.96940 0.97296 0.98178 0.98698 0.98964 0.99724 1.00643 1.00852 1.01147 1.02027 1.02435 1.03091 1.03775 1.04320 1.05197 1.05535 1.06277 1.07487 1.08144 1.08553 1.09539 1.10033 1.11028 1.11450 1.12704 1.13395 1.14119 1.14537 1.15690 1.15947 1.17253 1.18092 1.18734 1.19244 1.20035 1.20907 1.21441 1.22366 1.22706 1.23775 1.24440 1.25899 1.26777 1.28055 1.29330 1.30066 1.30458 1.31806 1.32825 1.33546 1.33602 1.35457 1.36473 1.36842 1.37895 1.38394 1.39851 1.40786 1.42013 1.43260 1.43797 1.44054 1.44891 1.47223 1.48569 1.48776 1.48811 1.49982 1.50531 1.50789 1.51861 1.52584 1.54168 1.54562 1.55245 1.55821 1.56332 1.57482 1.58120 1.58567 1.59242 1.60269 1.60642 1.60997 1.61449 1.62290 1.62542 1.62703 1.63599 1.64193 1.65234 1.65655 1.66183 1.67293 1.68280 1.68547 1.70047 1.70711 1.71070 1.71654 1.72228 1.72540 1.73241 1.73942 1.75144 1.76120 1.77622 1.77847 1.78633 1.79904 1.80047 1.81845 1.81974 1.82601 1.82847 1.83669 1.84575 1.85159 1.86089 1.88070 1.88495 1.89005 1.90226 1.91147 1.91908 1.93243 1.94597 1.95027 1.97074 1.97941 1.99020 1.99574 2.00527 2.01392 2.02165 2.02575 2.02974 2.04127 2.05647 2.06429 2.07126 2.08663 2.10099 2.10470 2.11767 2.13160 2.13889 2.14673 2.16165 2.16557 2.17014 2.17426 2.19382 2.20648 2.22079 2.22184 2.24229 2.25626 2.26196 2.26682 2.27096 2.27680 2.29626 2.30205 2.30939 2.31275 2.32452 2.33787 2.34060 2.34930 2.36123 2.37263 2.38020 2.38334 2.41628 2.43009 2.47665 2.47916 2.48855 2.49299 2.50984 2.51309 2.53647 2.53821 2.55125 2.55503 2.56986 2.57276 2.58539 2.59383 2.59689 2.61489 2.63120 2.63706 2.65089 2.66087 2.67759 2.68737 2.70535 2.72066 2.73027 2.73604 2.74518 2.75554 2.77697 2.78998 2.79367 2.80063 2.80607 2.80909 2.81739 2.82543 2.83082 2.84568 2.85432 2.85786 2.86819 2.87276 2.88439 2.89707 2.91079 2.91379 2.92644 2.93558 2.94772 2.95239 2.96579 2.97530 2.98071 2.98449 3.00006 3.01841 3.05567 3.06457 3.07816 3.09265 3.10465 3.11544 3.12610 3.15305 3.15567 3.17333 3.18026 3.18373 3.20120 3.21128 3.22146 3.23991 3.25028 3.25478 3.27703 3.29167 3.32492 3.36656 3.37542 3.39502 3.41642 3.43065 3.46202 3.48895 3.50735 3.55160 3.56126 3.63462 3.71242 3.71377 3.72313 3.74083 3.74675 3.75901 3.77213 3.77768 3.78230 3.79595 3.80921 3.81088 3.82466 3.85448 3.88172 3.88890 3.91468 3.92284 3.96863 3.96995 4.00618 4.02226 4.07182 4.07416 4.09382 4.10930 4.11300 4.13113 4.16209 4.18318 4.20092 4.20318 4.22329 4.26438 4.34498 4.45055 4.51275 4.71634 4.83270 4.92324 4.93605 5.10826 5.14666 5.18635 5.22315 5.37010 5.43043 5.44063 5.72772 5.83313 5.84214 6.36407 6.37741 6.39963 6.40897 6.43159 6.46361 6.51256 6.73689 6.75755 9.76118 9.79050 9.81814 9.85630 23.50211 23.53990 23.56560 23.73508 23.85418 23.88207 23.88965 23.89991 23.92595 23.93428 23.96843 23.98055 24.00473 24.07200 24.07813 24.14020 24.15058 24.20751 25.85451 25.90954 25.92110 25.97946 26.02484 26.07012 26.25808 26.29532 26.53041 26.56142 26.82349 26.90904 35.68421 49.96132 49.98795 49.99765 66.76552 66.77929 66.83699 215.75230 215.78475 215.81829 215.86304 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.115168 0.239864 0.565663 0.284203 -0.071360 -0.063082 -0.055659 -0.146208 -0.004038 -0.020879 -0.070250 -0.465744 -0.194645 -0.189839 -1.195203 0.295951 1.151346 0.266340 -0.586447 0.144020 -0.320133 -0.471427 -0.005397 -0.531993 -0.246785 0.766826 -0.786532 -0.233693 -0.714695 0.204171 0.187372 0.189156 0.180911 0.195879 0.193677 0.193244 0.190252 0.183475 0.190509 0.184012 0.236592 0.230657 0.215056 -0.00000 2.3383 1.3444 -2.2449 3.5092 -209.7435 -204.5166 -190.2361 18.4686 -2.0574 -3.2128 -8.2447 -3.0179 11.2626 18.4686 -2.0574 -3.2128 140.0020 12.9705 -6.8720 -16.8843 73.7085 -6.0510 -29.7830 21.7800 -5.0588 6.7029 -13096.9554 -3555.0274 -2196.3703 209.9719 -168.5438 19.9957 14.0324 -22.1072 -14.5120 -2925.2532 -2545.4575 -948.5668 3.4234 14.1554 -9.7202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-03T00:00:00.000 0 Electronic spectrum Pyridalyl CONF66 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.5769575 RMSD=3.401e-10 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -1.9837260678 1.7919461027 -3.0382842843 0 -1.7838601233 4.0758184056 1.9186281729 0 5.7180711448 -2.2470720137 0.2942673828 0 4.044649026 -2.1571015803 -2.1187965831 0 1.7139563506 -2.4979569551 1.8831041709 0 0.5084640056 -4.2622024094 1.4936417962 0 1.5533520846 -3.2885717416 -0.1402731838 0 -3.0152137579 3.4930574633 -0.7108116004 0 -3.645857926 0.134350251 0.2418150109 0 1.7437372215 0.8328580295 0.3629232908 0 -1.9173757099 -0.5840109929 1.6104824683 0 -4.8147527761 2.222089734 0.508232079 0 -4.2585758976 2.7320211726 -0.8152263112 0 -3.9854091643 1.1577930898 1.2124055419 0 -1.8457165237 2.8114224657 -0.4998655306 0 -1.2458800134 1.981737488 -1.453093099 0 -1.1312600438 2.9939438052 0.696833677 0 -2.5528344858 -0.6281440654 0.4439508084 0 0.5895246972 1.4727084831 0.0060046986 0 -0.0541621092 1.3013697779 -1.2172242257 0 0.0614077243 2.3443921761 0.9606641673 0 -2.1545240686 -1.4405549374 -0.6328541316 0 -0.3420810644 -2.171682423 0.7462285165 0 -1.0341552336 -2.2253441875 -0.4731407173 0 -0.8178383266 -1.338783443 1.7472570975 0 0.8494023194 -3.0374081705 0.9903434996 0 2.3688008134 -0.0181783311 -0.6078117694 0 3.5688094794 -0.6191892212 0.0546789746 0 4.3355840445 -1.5414424871 -0.5088404249 0 -4.9578769584 3.0515184894 1.2065387626 0 -5.8070092582 1.8179142495 0.279239168 0 -4.955755683 3.4446964916 -1.254361725 0 -4.1250131718 1.9078366585 -1.513757885 0 -4.5519604663 0.698324885 2.025620426 0 -3.0701718174 1.5655108188 1.6314848715 0 0.3424715048 0.6564600744 -1.9868290976 0 0.5770097054 2.4875116559 1.9007202001 0 -2.7144017343 -1.4204017963 -1.5580833892 0 -0.6866424045 -2.8596569655 -1.2790661136 0 -0.3067009995 -1.2730427921 2.7008158782 0 2.6553911871 0.5704082758 -1.4874966956 0 1.6731763145 -0.7997270121 -0.9297306155 0 3.8074711639 -0.281980873 1.0563732749 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9837,1.7919,-3.0383;-1.7839,4.0758,1.9186;5.7181,-2.2471,.2943;4.0446,-2.1571,-2.1188;1.714,-2.498,1.8831;.5085,-4.2622,1.4936;1.5534,-3.2886,-.1403;-3.0152,3.4931,-.7108;-3.6459,.1343,.2418;1.7437,.8329,.3629;-1.9174,-.584,1.6105;-4.8148,2.2221,.5082;-4.2586,2.732,-.8152;-3.9854,1.1578,1.2124;-1.8457,2.8114,-.4999;-1.2459,1.9817,-1.4531;-1.1313,2.9939,.6968;-2.5528,-.6281,.444;.5895,1.4727,.006;-.0542,1.3014,-1.2172;.0614,2.3444,.9607;-2.1545,-1.4406,-.6329;-.3421,-2.1717,.7462;-1.0342,-2.2253,-.4731;-.8178,-1.3388,1.7473;.8494,-3.0374,.9903;2.3688,-.0182,-.6078;3.5688,-.6192,.0547;4.3356,-1.5414,-.5088;-4.9579,3.0515,1.2065;-5.807,1.8179,.2792;-4.9558,3.4447,-1.2544;-4.125,1.9078,-1.5138;-4.552,.6983,2.0256;-3.0702,1.5655,1.6315;.3425,.6565,-1.9868;.577,2.4875,1.9007;-2.7144,-1.4204,-1.5581;-.6866,-2.8597,-1.2791;-.3067,-1.273,2.7008;2.6554,.5704,-1.4875;1.6732,-.7997,-.9297;3.8075,-.282,1.0564; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Pyridalyl CONF66 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1463 A 1289 A 1289 1904 1463 124 124 3731.4466414545 43 43 43 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 -0.0662260216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.461410 0.000000 9.313283 9.944670 0.000000 7.265104 9.440424 2.937910 0.000000 7.503079 7.446510 4.315122 4.643654 0.000000 7.962542 8.657826 5.713078 5.475926 2.171970 0.000000 6.835280 8.343279 4.314908 3.376587 2.178284 2.170121 0.000000 3.061842 2.961384 10.499025 9.151414 8.061371 8.798862 8.196817 0.000000 4.033529 4.670536 9.662147 8.364636 6.192776 6.176984 6.236519 3.547693 0.000000 5.136346 5.037951 5.028520 4.515860 3.661443 5.363214 4.156397 5.556724 5.436020 0.000000 5.221169 4.671915 7.924534 7.206100 4.113889 4.407657 4.735583 4.818313 2.318824 4.119183 0.000000 4.558236 3.822543 11.443757 10.225830 8.172708 8.447113 8.446343 2.517889 2.407478 6.705585 4.181381 0.000000 3.316726 3.924789 11.205170 9.723495 8.384796 8.773523 8.395332 1.461516 2.870654 6.404890 4.728779 1.523452 0.000000 4.741018 3.722961 10.324418 9.304153 6.804198 7.046300 7.230337 3.177027 1.450785 5.800890 2.732967 1.521972 2.581493 0.000000 2.738969 2.729768 9.133997 7.874235 6.821974 7.717021 6.992346 1.369981 3.310183 4.188472 3.998459 3.190415 2.434676 3.200726 0.000000 1.758769 4.005384 8.332629 6.750026 6.321274 7.123746 6.110266 2.442460 3.470655 3.681800 4.052094 4.079389 3.169564 3.910088 1.398865 0.000000 4.015296 1.757590 8.633866 7.826307 6.297894 7.481661 6.883160 2.404134 3.835038 3.612118 3.775512 3.768215 3.483537 3.432700 1.405650 2.379051 0.000000 4.278631 4.989314 8.429188 7.241006 4.875743 4.866187 4.927470 4.304831 1.347945 4.538901 1.329117 3.639264 3.973134 2.415029 3.636127 3.481147 3.899275 0.000000 3.998903 4.008399 6.342070 5.443178 4.533656 5.925271 4.860057 4.194017 4.448064 1.367116 3.617871 5.479053 5.075861 4.741792 2.824617 2.399331 2.398437 3.805233 0.000000 2.698174 4.530231 6.942242 5.438208 5.212788 6.214393 4.981113 3.718572 4.048581 2.439019 3.875842 5.146664 4.459312 4.623680 2.450414 1.392381 2.772826 3.567337 1.392831 0.000000 4.525412 2.705651 7.315974 6.753720 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2.685864 2.735134 4.007103 3.892311 2.958439 3.093623 3.696214 3.061455 1.094689 2.143614 2.795658 7.960314 8.016660 7.878024 6.425807 7.051992 5.886725 2.238015 4.474256 4.475590 3.151839 4.162308 1.775703 0.000000 7.389544 7.141210 2.844781 3.695137 3.158613 5.188142 3.943679 7.995179 7.509258 2.445963 5.759525 8.995197 8.811822 7.926303 6.629446 6.079326 5.937341 6.399092 3.812793 4.752731 4.576023 6.304060 4.570114 5.436674 4.794543 4.043131 2.215598 1.083541 2.077268 9.379024 9.871764 9.799070 8.621205 8.472339 7.144645 4.706163 4.338075 7.118020 5.682935 4.540133 2.919783 2.961061 0.000000 C18H14Cl4F3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5249,-1.3876,-2.7617;3.7847,-1.452,2.552;-6.0244,-1.2377,.9295;-4.6569,-1.2777,-1.6705;-2.882,1.6747,1.4434;-2.9341,3.5275,.3113;-3.2497,1.6353,-.7032;4.3974,-1.2938,-.341;2.9768,1.9508,-.5436;-.9997,-1.4306,.9742;1.1793,2.0645,.917;5.1462,1.0809,.0335;4.9646,-.0835,-.9321;3.8664,1.7017,.575;3.0538,-1.3252,-.075;2.0653,-1.3573,-1.0643;2.6016,-1.4167,1.2527;1.6483,2.0189,-.3258;.3043,-1.4281,.5637;.7049,-1.3926,-.7698;1.2588,-1.466,1.5823;.8314,2.0372,-1.4706;-1.0415,2.1194,.0148;-.5331,2.0925,-1.2926;-.1512,2.0997,1.0774;-2.5093,2.2286,.2646;-2.0215,-1.4663,-.0318;-3.3343,-1.4129,.6849;-4.505,-1.3236,.0703;5.758,.7763,.8872;5.7142,1.8392,-.5167;5.9376,-.4114,-1.2963;4.3636,.2222,-1.7867;4.076,2.6492,1.0766;3.3668,1.0504,1.2862;-.0073,-1.3906,-1.5811;.9406,-1.5132,2.615;1.2809,1.989,-2.4533;-1.1999,2.0997,-2.1458;-.5105,2.1188,2.0998;-1.9295,-2.3861,-.6216;-1.9159,-.6126,-.7089;-3.3133,-1.4375,1.768; 0.2209652 0.0783304 0.0728214 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= 1289 RedAO= T EigKep= 1.20D-06 NBF= 1289 NBsUse= 1283 1.00D-06 EigRej= 8.46D-07 NBFU= 1283 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= 1419 1419 1419 1419 1419 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.58076149381 -3115.68379578365 -0.103034289839 -3115.68334553680 0.000450246846 -3115.68477639157 -0.001430854766 -3115.68483984206 -0.000063450496 -3115.68484672612 -0.000006884058 -3115.68484787772 -0.000001151599 -3115.68484789953 -0.000000021809 -3115.68484790648 -0.000000006949 -3115.68484790646 0.000000000018 -3115.68484790688 -0.000000000423 -3115.68484790673 0.000000000156 -3115.68484791 12 3.106025180224e+03 -1.482451477783e+04 4.871412488159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320315444 LenY= 11318173612 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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4.70863 4.72039 4.72893 4.72981 4.73375 4.74006 4.74842 4.75411 4.76466 4.77189 4.77836 4.78567 4.79044 4.79678 4.81076 4.81948 4.85436 4.86536 4.88953 4.90123 4.90672 4.93811 4.94991 4.96797 5.00196 5.00922 5.01798 5.03595 5.07343 5.09885 5.14273 5.14813 5.17232 5.17756 5.18665 5.19668 5.20546 5.20886 5.21425 5.22159 5.22404 5.24216 5.24655 5.25566 5.26119 5.26874 5.27288 5.27831 5.28416 5.30008 5.30560 5.32029 5.32446 5.34455 5.35242 5.36333 5.39188 5.43034 5.44045 5.46203 5.47909 5.48614 5.50929 5.51785 5.54353 5.57516 5.58868 5.60140 5.63016 5.65078 5.67958 5.68717 5.69677 5.70657 5.71364 5.74231 5.75443 5.77061 5.79370 5.81612 5.82037 5.83461 5.84734 5.87572 5.89582 5.92080 5.92530 5.94954 5.95356 5.96706 5.97344 5.98330 6.02395 6.02877 6.04458 6.06413 6.12493 6.15275 6.32232 6.40409 6.42526 6.43671 6.44173 6.50650 6.52418 6.53683 6.54483 6.54837 6.55620 6.57171 6.59876 6.60315 6.60773 6.62274 6.62925 6.63258 6.66567 6.67872 6.71662 6.73335 6.76420 6.76834 6.77898 6.81687 6.84468 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14.97059 15.03344 15.05614 15.08168 15.14159 15.15628 19.29710 19.31439 19.33139 19.36302 19.37003 19.38279 19.38753 19.39435 19.40750 19.45740 19.46827 19.46993 19.62631 19.85503 19.86747 23.94244 24.13974 24.26192 24.31794 24.43107 24.47628 24.49569 24.55092 24.89205 24.94675 24.97361 25.21712 25.31858 25.40528 25.44190 25.70455 25.74815 25.76665 25.96534 26.10984 26.31017 26.36704 26.54446 26.66164 27.03071 27.37540 27.71042 28.27961 28.42356 28.53214 36.35037 50.28739 50.29776 50.31878 66.98077 67.05069 67.06693 216.02283 216.05603 216.12763 216.18318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -1.112932 -0.851458 -0.377019 -0.365152 -0.447744 -0.437135 -0.424734 -0.840996 -0.626256 -0.637098 -1.118796 -0.125442 -0.208233 -0.075553 -0.121099 1.093389 1.238120 1.334950 0.945203 -0.319987 -0.264907 -0.487608 -0.053884 -0.042871 -0.174083 1.741605 -0.160818 0.337543 -0.020511 0.164059 0.162099 0.153983 0.207149 0.154633 0.249250 0.163941 0.171799 0.162932 0.167893 0.181177 0.213285 0.281706 0.169599 -0.00000 2.3359 1.2454 -2.1958 3.4393 -208.2572 -203.0693 -189.7625 17.8743 -2.2053 -3.3307 -7.8942 -2.7063 10.6005 17.8743 -2.2053 -3.3307 138.2397 13.0329 -6.4356 -16.4790 71.1372 -7.3999 -31.5141 21.6456 -5.0925 6.4481 -13047.0631 -3529.7584 -2197.3491 195.9544 -163.7159 12.7334 13.2059 -22.9409 -13.5863 -2903.2792 -2539.6903 -944.7901 3.3081 12.2256 -9.3988 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-03T00:00:00.000 0 Single Point Pyridalyl CONF66 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.6848479 RMSD=2.785e-09 Dipole=-1.2040987,-0.0840973,-0.6115624 Quadrupole=8.7270302,-13.7803905,5.0533603,7.5191382,0.3719427,5.766252 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -1.9837260678 1.7919461027 -3.0382842843 0 -1.7838601233 4.0758184056 1.9186281729 0 5.7180711448 -2.2470720137 0.2942673828 0 4.044649026 -2.1571015803 -2.1187965831 0 1.7139563506 -2.4979569551 1.8831041709 0 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