Gaussian 16 GINC-DEPAZ13 ALCAMI Optimization Pyridalyl CONF12 octanol EM64L-G16RevC.01 2-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=n-Octanol) 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:-.5078,2.7605,-2.1345;-1.6016,2.2009,3.1065;5.4946,1.3788,-1.5176;3.6989,-.2948,-3.0244;.6154,-4.1077,-.097;.5679,-3.7652,2.0291;-.8414,-5.1087,1.128;-1.9144,3.375,.3399;-3.6397,.3202,.2197;1.6506,-.8031,.8247;-2.1305,-1.1623,-.6516;-4.0099,2.4946,-.6986;-3.3255,3.1568,.4841;-3.6046,1.0651,-.9985;-1.0571,2.3416,.4605;-.29,1.94,-.6303;-.8063,1.6787,1.6644;-2.8395,-.7301,.3675;.8197,.2432,.638;.6425,.9152,-.5647;.1014,.643,1.7608;-2.7992,-1.3231,1.638;-1.1525,-2.814,.7558;-1.9425,-2.3768,1.8242;-1.2957,-2.178,-.46;-.2037,-3.9426,.947;2.5627,-1.1695,-.1933;3.6511,-.1539,-.3348;4.1944,.2545,-1.4705;-5.0814,2.5365,-.4812;-3.8591,3.08,-1.6083;-3.5446,2.6094,1.4011;-3.7386,4.1575,.6097;-2.6149,1.0165,-1.447;-4.2979,.6181,-1.7165;1.1847,.6522,-1.4617;.2623,.1439,2.7075;-3.4136,-.9462,2.4438;-1.8797,-2.8475,2.7972;-.7267,-2.4847,-1.3294;2.0515,-1.3768,-1.1368;2.9983,-2.1103,.1479;4.0548,.248,.5878; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6470771/Gau-4163783.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6470771/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Pyridalyl CONF12 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 1.7272 1.7276 1.7195 1.721 1.3372 1.3407 1.3413 1.4352 1.3481 1.4283 1.3287 1.349 1.4151 1.3146 1.3286 1.5184 1.5159 1.0942 1.0922 1.0902 1.0898 1.0876 1.0936 1.3928 1.397 1.3871 1.3806 1.4026 1.3891 1.3916 1.0807 1.0822 1.3707 1.0812 1.3988 1.3795 1.4868 1.0827 1.0834 1.4954 1.0929 1.0915 1.3236 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 119.9803 119.4937 119.8859 118.5751 116.4169 105.6587 110.6595 109.7116 107.6815 106.2659 115.5414 111.0079 104.1587 110.2159 108.6229 106.741 108.4475 110.5373 109.3442 111.5271 110.2287 106.7383 120.0845 123.71 116.0533 118.3991 118.4885 123.1122 119.5548 118.1071 122.2896 119.8938 116.8904 123.2155 125.0033 115.4132 119.583 118.9602 118.5399 122.4776 119.9093 120.3176 119.7719 117.7722 120.7612 121.4587 118.0607 119.9576 121.9787 119.3046 119.5079 121.1828 123.0137 115.508 121.4781 107.0931 106.8125 112.5908 106.2445 111.7571 111.9525 111.1843 111.6382 104.8116 112.7971 108.9362 107.0362 126.129 116.2403 117.5755 113.6848 122.3876 123.9203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -75.6653 50.7594 165.2851 115.78 -68.8867 -151.9513 -29.4011 87.8226 -7.308 172.488 9.1531 -171.1061 70.3689 -56.5581 -172.084 177.1297 -2.6529 0.9827 -179.1942 65.802 -61.0234 -177.6394 -172.167 61.0075 -55.6084 -57.5484 175.6262 59.0102 48.1686 -73.7784 167.8424 -71.707 166.346 47.9668 173.0476 51.1006 -67.2786 -2.031 177.7935 -177.7106 2.1139 -1.0468 -178.4644 174.4588 -2.9588 -179.6077 -1.2803 0.5679 178.8953 -176.3302 3.2714 1.1231 -179.2752 -177.6271 1.3634 2.1615 -178.8479 177.2101 -1.0482 -2.5207 179.221 -178.0406 2.3556 1.7153 -177.8885 0.0146 179.2337 -178.9685 0.2506 -1.5184 179.2761 179.0925 -0.113 1.0792 -178.7337 -179.5448 0.6423 -170.5286 -49.943 69.1089 10.107 130.6926 -110.2556 -141.4382 41.3446 -15.1484 167.6345 103.549 -73.6681 -177.1304 1.8256 0.0536 179.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3752.9392298836 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= 1.13D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 7.80D-07 NBFU= 751 Berny optimization. local minimum Step number 135 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00252 0.00290 0.00405 0.00556 0.00664 0.01171 0.01449 0.01521 0.01750 0.01767 0.01946 0.02029 0.02115 0.02156 0.02241 0.02265 0.02345 0.02384 0.02526 0.02593 0.02640 0.02735 0.02962 0.03119 0.03418 0.03581 0.04687 0.04771 0.05017 0.05367 0.05486 0.05730 0.05958 0.06549 0.07366 0.08252 0.08991 0.09734 0.09973 0.11271 0.11752 0.12009 0.12628 0.13279 0.13705 0.14332 0.14676 0.15374 0.15484 0.15736 0.15841 0.15950 0.16043 0.18183 0.20107 0.20883 0.21767 0.21950 0.22306 0.22495 0.23050 0.23526 0.24064 0.24112 0.24389 0.24596 0.25017 0.25565 0.25720 0.26173 0.26456 0.26888 0.27829 0.28904 0.29908 0.30736 0.31374 0.32139 0.32263 0.32917 0.33415 0.33954 0.34132 0.34289 0.34402 0.34520 0.34840 0.34993 0.35054 0.35335 0.35488 0.35700 0.35752 0.35841 0.35877 0.36317 0.36657 0.39312 0.39820 0.41506 0.41900 0.42601 0.43260 0.44562 0.46361 0.46695 0.47518 0.48612 0.49419 0.51317 0.52715 0.52858 0.54215 0.56347 0.56626 0.58227 0.60091 0.62251 0.63787 0.74215 0.76667 3.08905 -1.41618857e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 3.32285 3.32469 3.30511 3.30698 2.55617 2.57163 2.57810 2.75716 2.57877 2.74089 2.54123 2.58260 2.71325 2.50748 2.53344 2.87983 2.87587 2.07150 2.06744 2.05753 2.05985 2.05228 2.06560 2.64508 2.65775 2.62958 2.61608 2.66156 2.63309 2.63790 2.03831 2.04448 2.59969 2.04477 2.65495 2.61834 2.81977 2.04846 2.04825 2.83540 2.06251 2.06322 2.50815 2.05042 2.07107 2.07921 2.08516 2.05736 2.01824 1.84902 1.92637 1.91158 1.88306 1.87043 2.00220 1.91661 1.80984 1.92378 1.91485 1.89085 1.88638 1.90434 1.89710 1.95561 1.93841 1.88113 2.09934 2.15878 2.02249 2.07644 2.05795 2.14880 2.09258 2.05486 2.13549 2.09527 2.02990 2.15800 2.18070 2.00985 2.09262 2.07442 2.07430 2.13434 2.08932 2.10954 2.08432 2.05903 2.09127 2.13266 2.07171 2.09060 2.12084 2.07443 2.10312 2.10555 2.14558 2.02778 2.10982 1.86209 1.85679 1.97321 1.84168 1.96038 1.96055 1.94500 1.92594 1.81773 1.97231 1.90918 1.88629 2.19822 2.02475 2.06002 1.98384 2.13488 2.16446 -1.40461 0.77314 2.79066 2.02923 -1.19261 -2.69809 -0.56746 1.47957 -0.14959 2.98443 -0.10374 3.04376 1.35101 -0.85513 -2.87572 3.10728 -0.02615 0.01420 -3.13073 1.15208 -1.02189 -3.10268 -3.01038 1.09883 -0.98196 -0.99118 3.11803 1.03724 0.84308 -1.25571 2.92262 -1.24372 2.94068 0.83582 3.00909 0.91030 -1.19456 -0.00784 3.13674 -3.07523 0.06935 -0.02597 3.14082 3.03860 -0.07779 3.13519 -0.02322 -0.00936 3.11542 -3.09034 0.05403 0.02657 -3.11224 -3.11368 0.00597 0.02004 3.13969 3.10155 -0.02262 -0.04620 3.11281 -3.10922 0.02964 0.03796 -3.10638 -0.00146 3.12661 -3.12056 0.00752 -0.00925 -3.13731 3.14144 0.01338 0.00316 -3.13494 3.13549 -0.00261 -3.03027 -0.92178 1.15122 0.12068 2.22918 -1.98101 -2.45152 0.71178 -0.27107 2.89223 1.83117 -1.28871 -3.12128 0.01750 -0.00179 3.13699 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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3.32284 3.32467 3.30510 3.30697 2.55616 2.57162 2.57811 2.75715 2.57877 2.74088 2.54123 2.58259 2.71324 2.50748 2.53344 2.87984 2.87588 2.07150 2.06744 2.05753 2.05985 2.05228 2.06560 2.64508 2.65775 2.62958 2.61608 2.66155 2.63308 2.63790 2.03831 2.04448 2.59970 2.04476 2.65494 2.61834 2.81977 2.04846 2.04825 2.83539 2.06250 2.06322 2.50815 2.05042 2.07102 2.07921 2.08516 2.05737 2.01827 1.84900 1.92637 1.91158 1.88305 1.87043 2.00222 1.91662 1.80983 1.92378 1.91484 1.89086 1.88638 1.90433 1.89712 1.95560 1.93841 1.88113 2.09935 2.15878 2.02249 2.07644 2.05794 2.14880 2.09259 2.05485 2.13548 2.09527 2.02990 2.15799 2.18070 2.00985 2.09262 2.07441 2.07429 2.13435 2.08932 2.10955 2.08431 2.05903 2.09127 2.13266 2.07171 2.09061 2.12083 2.07443 2.10312 2.10555 2.14558 2.02778 2.10982 1.86209 1.85680 1.97321 1.84167 1.96039 1.96054 1.94499 1.92594 1.81773 1.97231 1.90920 1.88628 2.19822 2.02475 2.06002 1.98384 2.13488 2.16446 -1.40451 0.77326 2.79078 2.02912 -1.19271 -2.69820 -0.56760 1.47945 -0.14959 2.98438 -0.10368 3.04383 1.35099 -0.85514 -2.87571 3.10726 -0.02613 0.01418 -3.13073 1.15212 -1.02187 -3.10265 -3.01034 1.09885 -0.98193 -0.99115 3.11804 1.03726 0.84298 -1.25579 2.92254 -1.24380 2.94061 0.83576 3.00901 0.91023 -1.19462 -0.00781 3.13678 -3.07522 0.06938 -0.02599 3.14079 3.03860 -0.07781 3.13520 -0.02320 -0.00937 3.11542 -3.09038 0.05400 0.02655 -3.11226 -3.11366 0.00600 0.02001 3.13967 3.10155 -0.02263 -0.04623 3.11278 -3.10919 0.02965 0.03800 -3.10634 -0.00145 3.12663 -3.12055 0.00752 -0.00927 -3.13732 3.14149 0.01343 0.00318 -3.13494 3.13544 -0.00267 -3.03002 -0.92152 1.15147 0.12099 2.22950 -1.98070 -2.45150 0.71180 -0.27105 2.89225 1.83118 -1.28870 -3.12132 0.01747 -0.00184 3.13696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000655 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.531362e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 1.7584 1.7593 1.749 1.75 1.3527 1.3608 1.3643 1.459 1.3646 1.4504 1.3448 1.3667 1.4358 1.3269 1.3406 1.5239 1.5218 1.0962 1.094 1.0888 1.09 1.086 1.0931 1.3997 1.4064 1.3915 1.3844 1.4084 1.3934 1.3959 1.0786 1.0819 1.3757 1.082 1.4049 1.3856 1.4922 1.084 1.0839 1.5004 1.0914 1.0918 1.3273 1.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 118.6635 119.1299 119.4711 117.8781 115.6367 105.9408 110.3726 109.5253 107.8913 107.1679 114.7177 109.8139 103.6962 110.2245 109.7131 108.3377 108.0814 109.1104 108.6959 112.0483 111.0626 107.7807 120.2834 123.6891 115.8801 118.971 117.9117 123.1171 119.8961 117.7345 122.3543 120.05 116.3044 123.6441 124.945 115.1558 119.8984 118.8553 118.8487 122.2886 119.7092 120.8679 119.4227 117.9737 119.8212 122.1926 118.7002 119.7825 121.5152 118.8561 120.5001 120.6392 122.9326 116.1833 120.8839 106.69 106.3865 113.0565 105.5203 112.3214 112.3313 111.4401 110.3483 104.1485 113.005 109.3877 108.0765 125.9485 116.0097 118.0306 113.6654 122.3198 124.0146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 -80.4781 44.2978 159.8928 116.2665 -68.3317 -154.5894 -32.5133 84.7732 -8.5709 170.9952 -5.9436 174.3946 77.4072 -48.9953 -164.7666 178.0342 -1.4985 0.8138 -179.3776 66.0095 -58.5501 -177.7703 -172.4824 62.9581 -56.2622 -56.7906 178.6498 59.4295 48.3049 -71.947 167.4536 -71.2597 168.4884 47.889 172.4081 52.1562 -68.4433 -0.4492 179.7217 -176.1975 3.9735 -1.4882 179.9557 174.0988 -4.4573 179.6331 -1.3302 -0.5361 178.5005 -177.0634 3.0959 1.5224 -178.3183 -178.4006 0.3423 1.1482 179.8911 177.7059 -1.296 -2.6473 178.3508 -178.145 1.698 2.1748 -177.9822 -0.0839 179.1418 -178.7951 0.4306 -0.5303 -179.7548 179.991 0.7664 0.1813 -179.6187 179.6506 -0.1494 -173.6219 -52.8139 65.96 6.9144 127.7224 -113.5036 -140.462 40.7818 -15.531 165.7128 104.9183 -73.8379 -178.836 1.0027 -0.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0658268414 PCM SMD-Coulomb. 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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:.8717,-3.1244,-1.3859;3.3875,-.5204,2.7057;-4.9229,-3.078,.6238;-4.0376,-1.3138,-1.5401;-2.4471,3.3221,-.8393;-1.7224,3.7031,1.1778;-1.2331,5.0794,-.4263;3.2089,-2.3742,.271;3.2067,.8119,-1.2161;-1.4133,.4191,1.5758;1.0027,1.3091,-1.7171;4.2557,-1.2896,-1.7386;4.3484,-1.6311,-.2563;3.1485,-.3187,-2.1227;2.0745,-1.689,.5962;.8806,-1.9332,-.0924;1.9895,-.7862,1.6712;2.0913,1.5285,-.9908;-.3278,-.3312,1.2201;-.3107,-1.2735,.1937;.8236,-.1047,1.9759;2.1615,2.4848,.0408;-.1351,2.9748,-.4256;1.0296,3.2139,.323;-.0968,2.0201,-1.429;-1.3746,3.7537,-.1369;-2.6096,.3501,.7849;-3.3861,-.901,1.0729;-4.0184,-1.6492,.1774;5.228,-.8627,-2.0106;4.1254,-2.1997,-2.3317;4.502,-.7262,.3295;5.1933,-2.2981,-.0848;2.1654,-.7756,-2.0586;3.2818,.0446,-3.1449;-1.1848,-1.498,-.397;.7926,.6048,2.7921;3.0818,2.6111,.5957;1.0338,3.9509,1.1179;-.9729,1.8115,-2.0322;-2.3723,.4707,-.2735;-3.1902,1.2183,1.103;-3.442,-1.197,2.1153; 0.1445669 0.1081026 0.0785166 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= 768 768 768 768 768 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= 8.16D-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= 763 763 763 763 763 MxSgAt= 43 MxSgA2= 43. 1 8.57256605e-01 4.58015078e-01 -1.00611511e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -0.000943909 0.006340585 -0.013279384 -0.006186770 0.003554004 0.013035499 0.011047408 0.010359683 0.000347697 -0.004852736 -0.004621838 -0.013250271 0.009862364 -0.002304738 -0.011828712 0.010303932 0.001291363 0.013332545 -0.007669330 -0.016713510 0.002766359 0.000637183 0.011992787 -0.001697904 -0.008379893 0.006092117 0.006557484 0.001041147 -0.008289314 0.009334551 0.000191511 0.003928392 -0.011482855 -0.002907625 0.001863618 -0.002481811 -0.011061877 0.001464718 0.003573239 0.000261537 0.004968906 -0.010857765 0.003296853 -0.006441499 -0.000128219 0.002525312 -0.002831762 0.004610287 0.004313476 -0.002755696 -0.003203690 0.000412868 -0.005078330 0.006493080 -0.005209777 0.006943503 -0.000167396 0.002668577 -0.001715167 -0.004803642 0.000487227 -0.002316072 0.003937282 -0.002535032 0.000569912 0.003720621 -0.001350074 0.001134692 0.000481740 -0.000083999 -0.001952991 0.005536142 0.006098328 -0.005257114 -0.004615967 -0.007857303 0.012461978 -0.003641272 0.005684591 -0.004386943 -0.007532193 0.001292291 -0.000497341 0.003821267 -0.003608887 -0.003155736 0.006088023 -0.001505223 -0.000743829 0.000861309 0.001128325 0.001116850 -0.000868179 0.001845956 -0.001642412 -0.000524004 0.000859621 0.001343913 -0.000177869 0.000390440 -0.000964099 0.002173665 -0.000567200 -0.001264837 0.000374700 0.000069607 -0.000380379 0.000889772 0.000413574 -0.000493765 -0.000631125 -0.000730348 0.001372257 -0.000366563 0.001226357 -0.001191725 0.000445083 0.001551390 -0.001480179 0.000435300 -0.001207798 0.000566631 0.000534173 -0.000157430 -0.000883988 0.001120326 -0.000794663 -0.000002643 0.001068678 0.016713510 0.005272110 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3115.58709633401 -3115.58709723962 -0.000000905616 -3115.58709724152 -0.000000001895 -3115.58709724782 -0.000000006304 -3115.58709724836 -0.000000000543 -3115.58709724859 -0.000000000222 -3115.58709724821 0.000000000380 -3115.58709724831 -0.000000000108 -3115.58709725 8 3.106497013515e+03 -1.485146850970e+04 4.884444981173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414336960 LenY= 1413723088 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) PT1722665.600S Thu Sep 5 07:05:38 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 0.279083 -0.233238 0.514759 0.272826 -0.120491 -0.072312 -0.067934 -0.096888 0.025212 0.000290 0.008630 -0.393054 -0.279424 -0.187734 -1.301883 0.580844 1.317672 0.179587 -1.114002 -0.120976 -0.149927 -0.299882 -0.216537 -0.186316 -0.484042 0.732300 -0.330117 -0.214546 -0.629857 0.180188 0.199181 0.182064 0.182489 0.187117 0.187886 0.178464 0.175507 0.173205 0.185277 0.175237 0.172076 0.210321 0.198944 -0.00000 -101.58041 -101.57719 -101.56543 -101.56315 -24.72456 -24.71935 -24.71796 -19.17044 -19.16840 -19.15587 -14.32458 -10.43931 -10.29914 -10.28285 -10.25542 -10.25527 -10.25218 -10.25068 -10.24516 -10.22976 -10.22431 -10.22431 -10.20836 -10.20728 -10.20534 -10.19405 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0.99463 1.00338 1.00374 1.01198 1.01293 1.02547 1.03303 1.03864 1.03963 1.05075 1.05776 1.06850 1.07838 1.08215 1.08860 1.09359 1.10853 1.11073 1.11482 1.11740 1.12662 1.13181 1.14710 1.15114 1.15910 1.17396 1.18244 1.18509 1.18911 1.20511 1.20744 1.21760 1.22386 1.23393 1.24588 1.25376 1.26602 1.26885 1.28129 1.28463 1.29590 1.31343 1.31783 1.32553 1.33661 1.34374 1.34818 1.35683 1.37629 1.38048 1.38947 1.40702 1.40782 1.42058 1.43247 1.43811 1.44243 1.44618 1.45941 1.46580 1.47594 1.49390 1.49731 1.50171 1.50917 1.51954 1.53266 1.53562 1.54058 1.55269 1.55993 1.56709 1.57366 1.58302 1.58429 1.59021 1.59851 1.60278 1.60471 1.61178 1.62333 1.62784 1.63226 1.64194 1.64237 1.64540 1.65830 1.66701 1.67224 1.67911 1.68264 1.69589 1.70029 1.70681 1.71124 1.72034 1.73120 1.73774 1.74093 1.74763 1.76140 1.77293 1.77837 1.78253 1.78937 1.79724 1.80917 1.81737 1.82088 1.83170 1.84276 1.84701 1.85441 1.86168 1.87336 1.88881 1.89507 1.90607 1.92287 1.92550 1.93545 1.94051 1.95048 1.96423 1.96769 1.98695 1.99120 1.99568 2.00605 2.00779 2.01726 2.02626 2.03568 2.04750 2.05287 2.06627 2.08004 2.09494 2.10629 2.11066 2.11963 2.12587 2.13068 2.15194 2.16430 2.16980 2.18132 2.19116 2.20852 2.21656 2.23728 2.24180 2.26049 2.26320 2.26854 2.28580 2.29102 2.29361 2.30462 2.30960 2.31104 2.32655 2.33527 2.33792 2.34615 2.35858 2.36662 2.37765 2.38552 2.40748 2.41952 2.44277 2.46902 2.48246 2.49346 2.50858 2.51696 2.53035 2.53693 2.54629 2.55065 2.56355 2.57270 2.57569 2.58839 2.61858 2.62296 2.63359 2.64825 2.65981 2.67763 2.68483 2.70252 2.70368 2.72350 2.73172 2.74251 2.75246 2.76851 2.77397 2.79588 2.79914 2.80374 2.80459 2.81657 2.82213 2.83283 2.84376 2.84866 2.85496 2.86230 2.86831 2.87266 2.87694 2.89355 2.91939 2.92056 2.92752 2.93498 2.95064 2.95977 2.96049 2.96888 2.98225 2.98584 2.99843 3.01913 3.04283 3.06178 3.07836 3.09535 3.10605 3.12103 3.12447 3.13169 3.14550 3.15909 3.17578 3.18551 3.19870 3.20714 3.21747 3.23267 3.25375 3.27281 3.29001 3.29524 3.33166 3.36589 3.38543 3.39688 3.42327 3.42902 3.43852 3.48443 3.51320 3.54693 3.56329 3.62746 3.70502 3.70840 3.72467 3.74229 3.74451 3.74693 3.76807 3.77911 3.78208 3.79311 3.79520 3.80772 3.84460 3.85793 3.88226 3.88762 3.90137 3.93179 3.97417 3.97495 4.00518 4.03539 4.07116 4.07339 4.09602 4.11117 4.11177 4.13558 4.15548 4.16176 4.19029 4.20447 4.23088 4.27864 4.34389 4.45509 4.51575 4.72481 4.83099 4.90577 4.93377 5.14867 5.16333 5.19450 5.22705 5.37760 5.42725 5.44650 5.73241 5.83408 5.83952 6.33404 6.36520 6.38749 6.40159 6.42298 6.46998 6.51804 6.71240 6.76558 9.74780 9.79198 9.82794 9.84801 23.49979 23.53060 23.55856 23.74177 23.85280 23.88730 23.89075 23.89412 23.92218 23.93717 23.97705 23.97791 24.00059 24.07403 24.07759 24.14117 24.14960 24.19113 25.84158 25.89508 25.92668 26.00168 26.01177 26.08132 26.24575 26.29286 26.52441 26.54641 26.84196 26.91953 35.68975 49.96621 49.98288 49.99959 66.75313 66.77964 66.83820 215.73859 215.78725 215.83002 215.85314 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 0.207124 0.001153 0.488517 0.272784 -0.116369 -0.062790 -0.074782 -0.109960 0.004447 -0.021568 -0.010121 -0.435327 -0.257508 -0.182800 -1.130231 0.332985 1.072905 0.138701 -0.934139 0.078202 -0.321184 -0.165562 -0.125084 -0.256022 -0.468572 0.676432 -0.231498 -0.454362 -0.533218 0.182689 0.200833 0.178528 0.185870 0.177030 0.191900 0.193603 0.180010 0.174677 0.190356 0.182749 0.166743 0.209563 0.203292 -0.00000 8.13063371e-01 7.49278109e-01 -9.27451065e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0666 1.9045 -0.2357 2.8202 -185.7037 -213.3699 -193.2334 5.2961 -9.7276 5.3710 11.7319 -15.9342 4.2023 5.2961 -9.7276 5.3710 73.1714 30.2689 -15.7634 22.4454 17.4346 -17.9587 -9.8015 13.5396 12.7260 31.0226 -8974.3627 -6283.4811 -2240.6806 -286.4274 -188.1825 115.4169 96.2251 -30.8500 44.7646 -2587.1871 -1843.8361 -1355.3114 62.0327 -5.3022 -23.3182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3115.5870972 5.372E-9 2.484E-6 12.2132555,-13.4658698,1.2526142,-4.7180116,2.7523496,-0.9908427 C01 [X(C18H14Cl4F3N1O3)] -0.9585211 -0.3615275 0.4261766 0.000002154 -0.000001855 -0.000000806 -0.000002079 -0.000000421 -0.000000932 0.000002623 0.000000965 0.000006534 0.000004661 -0.000000653 0.000004909 0.000001560 0.000000202 0.000004491 -0.000001877 -0.000001088 0.000000641 0.000000234 0.000000883 0.000001679 0.000000432 0.000003699 -0.000005501 -0.000000004 0.000000284 -0.000001737 -0.000001011 0.000002079 0.000000331 0.000002361 -0.000002228 -0.000000592 0.000000620 0.000001422 -0.000006674 -0.000003428 -0.000001546 -0.000000487 -0.000001162 -0.000002594 -0.000006796 -0.000001695 -0.000001936 0.000000595 0.000000744 -0.000001269 0.000001224 -0.000001439 0.000000735 -0.000001876 -0.000001849 -0.000001135 0.000000548 -0.000002632 0.000000565 0.000001381 0.000001390 -0.000001629 0.000002641 -0.000002311 0.000001102 0.000001255 -0.000000710 0.000000442 -0.000003287 -0.000000595 0.000000189 0.000000163 0.000000868 0.000000765 -0.000001943 0.000002477 -0.000002612 0.000002020 -0.000000709 0.000001991 0.000002326 -0.000000377 -0.000000780 0.000004968 0.000001218 0.000002432 0.000002767 0.000000248 -0.000000251 0.000006052 0.000001516 -0.000000359 -0.000005172 0.000001624 -0.000001157 -0.000005305 -0.000001567 0.000000272 -0.000005973 -0.000001385 -0.000000207 -0.000005943 0.000001876 0.000000264 -0.000001508 0.000003098 -0.000000936 -0.000004303 0.000000531 -0.000000028 0.000002369 -0.000002806 0.000001171 0.000000307 -0.000002365 0.000000489 -0.000003574 -0.000002745 0.000000349 -0.000000065 0.000002167 -0.000000919 0.000000928 0.000002063 0.000002232 0.000004204 -0.000001455 0.000001203 0.000004300 -0.000000260 -0.000000133 0.000005843 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:-.479,2.8217,-2.077;-1.7413,2.411,3.2229;5.346,.9026,-2.0147;3.1868,-.788,-3.0434;.7556,-4.1219,-.307;.8407,-3.7275,1.8322;-.6351,-5.1085,1.0437;-2.0442,3.4539,.3564;-3.5695,.2917,.1644;1.6842,-.5947,1.1163;-2.0086,-1.143,-.7638;-4.084,2.4665,-.7276;-3.4609,3.133,.493;-3.5622,1.0751,-1.0562;-1.127,2.4617,.5471;-.3033,2.0497,-.5069;-.8757,1.8606,1.7936;-2.7186,-.7428,.2834;.8158,.4291,.8608;.6546,1.0488,-.3768;.0614,.8546,1.9555;-2.6349,-1.3388,1.5567;-.9777,-2.7965,.629;-1.7501,-2.3786,1.7256;-1.1443,-2.1523,-.5863;-.0114,-3.9222,.7891;2.4177,-1.186,.0328;3.5692,-.3204,-.3868;3.9677,-.1046,-1.6343;-5.1604,2.4161,-.5266;-3.95,3.0937,-1.614;-3.6164,2.5181,1.378;-3.93,4.1023,.6621;-2.5526,1.1021,-1.4554;-4.1996,.5806,-1.7938;1.2355,.7688,-1.2414;.2162,.3903,2.9203;-3.2421,-.9609,2.3687;-1.6424,-2.8579,2.6919;-.5713,-2.4499,-1.4569;1.7455,-1.4308,-.7915;2.7994,-2.1209,.4478;4.1284,.1495,.4156; Gaussian 16 GINC-DEPAZ13 ALCAMI Optimization Pyridalyl CONF12 octanol 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:-.479,2.8217,-2.077;-1.7413,2.411,3.2229;5.346,.9026,-2.0147;3.1868,-.788,-3.0434;.7556,-4.1219,-.307;.8407,-3.7275,1.8322;-.6351,-5.1085,1.0437;-2.0442,3.4539,.3564;-3.5695,.2917,.1644;1.6842,-.5947,1.1163;-2.0086,-1.143,-.7638;-4.084,2.4665,-.7276;-3.4609,3.133,.493;-3.5622,1.0751,-1.0562;-1.127,2.4617,.5471;-.3033,2.0497,-.5069;-.8757,1.8606,1.7936;-2.7186,-.7428,.2834;.8158,.4291,.8608;.6546,1.0488,-.3768;.0614,.8546,1.9555;-2.6349,-1.3388,1.5567;-.9777,-2.7965,.629;-1.7501,-2.3786,1.7256;-1.1443,-2.1523,-.5863;-.0114,-3.9222,.7891;2.4177,-1.186,.0328;3.5692,-.3204,-.3868;3.9677,-.1046,-1.6343;-5.1604,2.4161,-.5266;-3.95,3.0937,-1.614;-3.6164,2.5181,1.378;-3.93,4.1023,.6621;-2.5526,1.1021,-1.4554;-4.1996,.5806,-1.7938;1.2355,.7688,-1.2414;.2162,.3903,2.9203;-3.2421,-.9609,2.3687;-1.6424,-2.8579,2.6919;-.5713,-2.4499,-1.4569;1.7455,-1.4308,-.7915;2.7994,-2.1209,.4478;4.1284,.1495,.4156; Optimization Pyridalyl CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 1.7584 1.7593 1.749 1.75 1.3527 1.3608 1.3643 1.459 1.3646 1.4504 1.3448 1.3667 1.4358 1.3269 1.3406 1.5239 1.5218 1.0962 1.094 1.0888 1.09 1.086 1.0931 1.3997 1.4064 1.3915 1.3844 1.4084 1.3934 1.3959 1.0786 1.0819 1.3757 1.082 1.4049 1.3856 1.4922 1.084 1.0839 1.5004 1.0914 1.0918 1.3273 1.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 118.6635 119.1299 119.4711 117.8781 115.6367 105.9408 110.3726 109.5253 107.8913 107.1679 114.7177 109.8139 103.6962 110.2245 109.7131 108.3377 108.0814 109.1104 108.6959 112.0483 111.0626 107.7807 120.2834 123.6891 115.8801 118.971 117.9117 123.1171 119.8961 117.7345 122.3543 120.05 116.3044 123.6441 124.945 115.1558 119.8984 118.8553 118.8487 122.2886 119.7092 120.8679 119.4227 117.9737 119.8212 122.1926 118.7002 119.7825 121.5152 118.8561 120.5001 120.6392 122.9326 116.1833 120.8839 106.69 106.3865 113.0565 105.5203 112.3214 112.3313 111.4401 110.3483 104.1485 113.005 109.3877 108.0765 125.9485 116.0097 118.0306 113.6654 122.3198 124.0146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -80.4781 44.2978 159.8928 116.2665 -68.3317 -154.5894 -32.5133 84.7732 -8.5709 170.9952 -5.9436 174.3946 77.4072 -48.9953 -164.7666 178.0342 -1.4985 0.8138 -179.3776 66.0095 -58.5501 -177.7703 -172.4824 62.9581 -56.2622 -56.7906 178.6498 59.4295 48.3049 -71.947 167.4536 -71.2597 168.4884 47.889 172.4081 52.1562 -68.4433 -0.4492 179.7217 -176.1975 3.9735 -1.4882 179.9557 174.0988 -4.4573 179.6331 -1.3302 -0.5361 178.5005 -177.0634 3.0959 1.5224 -178.3183 -178.4006 0.3423 1.1482 179.8911 177.7059 -1.296 -2.6473 178.3508 -178.145 1.698 2.1748 -177.9822 -0.0839 179.1418 -178.7951 0.4306 -0.5303 -179.7548 179.991 0.7664 0.1813 -179.6187 179.6506 -0.1494 -173.6219 -52.8139 65.96 6.9144 127.7224 -113.5036 -140.462 40.7818 -15.531 165.7128 104.9183 -73.8379 -178.836 1.0027 -0.1024 179.7363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00103 0.00260 0.00356 0.00401 0.00435 0.00730 0.01192 0.01346 0.01539 0.01618 0.01679 0.01771 0.01874 0.02038 0.02141 0.02242 0.02447 0.02566 0.02633 0.02648 0.02773 0.02975 0.03050 0.03145 0.03605 0.03751 0.03991 0.04072 0.04660 0.04764 0.05181 0.05521 0.05663 0.05882 0.06220 0.07425 0.07886 0.09327 0.09659 0.09851 0.10097 0.10537 0.10880 0.11220 0.11309 0.11447 0.11943 0.12071 0.12118 0.12214 0.12252 0.13346 0.13954 0.14617 0.15198 0.15433 0.15545 0.18136 0.18640 0.18775 0.18872 0.19244 0.20145 0.20504 0.21147 0.21344 0.21850 0.22495 0.22548 0.22821 0.22965 0.23427 0.24032 0.25056 0.25273 0.25898 0.26089 0.26825 0.26868 0.27858 0.28457 0.28772 0.30292 0.30770 0.30851 0.31324 0.32278 0.32793 0.32890 0.33146 0.33443 0.33762 0.33985 0.34248 0.34509 0.34755 0.35188 0.35568 0.35776 0.35805 0.35966 0.36365 0.36430 0.36739 0.37556 0.39362 0.40484 0.40698 0.42257 0.43678 0.44161 0.46202 0.47234 0.47461 0.49546 0.49724 0.51319 0.52804 0.54140 0.58343 0.63020 0.68220 3.13416 Angle between quadratic step and forces= 81.76 degrees. 1 2 0.00053958 0.00000014 0.00000005 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 3.32285 3.32469 3.30511 3.30698 2.55617 2.57163 2.57810 2.75716 2.57877 2.74089 2.54123 2.58260 2.71325 2.50748 2.53344 2.87983 2.87587 2.07150 2.06744 2.05753 2.05985 2.05228 2.06560 2.64508 2.65775 2.62958 2.61608 2.66156 2.63309 2.63790 2.03831 2.04448 2.59969 2.04477 2.65495 2.61834 2.81977 2.04846 2.04825 2.83540 2.06251 2.06322 2.50815 2.05042 2.07107 2.07921 2.08516 2.05736 2.01824 1.84902 1.92637 1.91158 1.88306 1.87043 2.00220 1.91661 1.80984 1.92378 1.91485 1.89085 1.88638 1.90434 1.89710 1.95561 1.93841 1.88113 2.09934 2.15878 2.02249 2.07644 2.05795 2.14880 2.09258 2.05486 2.13549 2.09527 2.02990 2.15800 2.18070 2.00985 2.09262 2.07442 2.07430 2.13434 2.08932 2.10954 2.08432 2.05903 2.09127 2.13266 2.07171 2.09060 2.12084 2.07443 2.10312 2.10555 2.14558 2.02778 2.10982 1.86209 1.85679 1.97321 1.84168 1.96038 1.96055 1.94500 1.92594 1.81773 1.97231 1.90918 1.88629 2.19822 2.02475 2.06002 1.98384 2.13488 2.16446 -1.40461 0.77314 2.79066 2.02923 -1.19261 -2.69809 -0.56746 1.47957 -0.14959 2.98443 -0.10374 3.04376 1.35101 -0.85513 -2.87572 3.10728 -0.02615 0.01420 -3.13073 1.15208 -1.02189 -3.10268 -3.01038 1.09883 -0.98196 -0.99118 3.11803 1.03724 0.84308 -1.25571 2.92262 -1.24372 2.94068 0.83582 3.00909 0.91030 -1.19456 -0.00784 3.13674 -3.07523 0.06935 -0.02597 3.14082 3.03860 -0.07779 3.13519 -0.02322 -0.00936 3.11542 -3.09034 0.05403 0.02657 -3.11224 -3.11368 0.00597 0.02004 3.13969 3.10155 -0.02262 -0.04620 3.11281 -3.10922 0.02964 0.03796 -3.10638 -0.00146 3.12661 -3.12056 0.00752 -0.00925 -3.13731 3.14144 0.01338 0.00316 -3.13494 3.13549 -0.00261 -3.03027 -0.92178 1.15122 0.12068 2.22918 -1.98101 -2.45152 0.71178 -0.27107 2.89223 1.83117 -1.28871 -3.12128 0.01750 -0.00179 3.13699 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00002 0.00012 0.00012 -0.00003 -0.00002 -0.00013 -0.00012 0.00047 0.00048 0.00049 0.00057 0.00059 0.00059 0.00010 0.00008 0.00008 0.00006 0.00010 0.00008 -0.00004 -0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00006 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00017 -0.00018 -0.00016 -0.00001 0.00001 -0.00024 -0.00027 -0.00026 0.00003 0.00002 0.00030 0.00031 -0.00008 -0.00006 -0.00006 0.00003 0.00004 -0.00001 -0.00001 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 -0.00008 -0.00006 -0.00007 -0.00010 -0.00008 -0.00007 -0.00010 -0.00007 -0.00006 -0.00010 -0.00008 -0.00006 0.00011 0.00010 0.00009 0.00008 -0.00012 -0.00011 -0.00010 -0.00009 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00002 -0.00004 -0.00003 -0.00006 -0.00006 -0.00007 -0.00006 0.00006 0.00006 0.00006 0.00007 0.00001 0.00002 -0.00000 0.00001 0.00003 0.00002 0.00012 0.00012 -0.00003 -0.00002 -0.00013 -0.00012 0.00047 0.00048 0.00049 0.00057 0.00059 0.00059 0.00010 0.00008 0.00008 0.00006 0.00010 0.00008 -0.00004 -0.00005 -0.00002 -0.00003 3.32286 3.32469 3.30511 3.30697 2.55617 2.57161 2.57811 2.75717 2.57878 2.74089 2.54124 2.58259 2.71326 2.50749 2.53344 2.87984 2.87588 2.07150 2.06744 2.05752 2.05985 2.05228 2.06560 2.64507 2.65775 2.62958 2.61608 2.66155 2.63308 2.63790 2.03831 2.04448 2.59970 2.04476 2.65494 2.61834 2.81976 2.04845 2.04825 2.83540 2.06250 2.06322 2.50815 2.05042 2.07101 2.07920 2.08515 2.05736 2.01825 1.84900 1.92637 1.91159 1.88305 1.87043 2.00219 1.91661 1.80986 1.92378 1.91485 1.89086 1.88639 1.90433 1.89712 1.95559 1.93841 1.88113 2.09934 2.15879 2.02248 2.07645 2.05793 2.14880 2.09259 2.05485 2.13548 2.09527 2.02990 2.15799 2.18069 2.00986 2.09262 2.07442 2.07429 2.13436 2.08932 2.10955 2.08432 2.05903 2.09127 2.13267 2.07171 2.09060 2.12084 2.07443 2.10312 2.10555 2.14558 2.02779 2.10982 1.86210 1.85678 1.97321 1.84168 1.96039 1.96055 1.94497 1.92594 1.81774 1.97231 1.90920 1.88629 2.19822 2.02474 2.06003 1.98384 2.13488 2.16446 -1.40477 0.77296 2.79049 2.02922 -1.19260 -2.69833 -0.56773 1.47931 -0.14956 2.98445 -0.10344 3.04407 1.35094 -0.85519 -2.87578 3.10732 -0.02611 0.01420 -3.13074 1.15200 -1.02196 -3.10275 -3.01046 1.09877 -0.98203 -0.99126 3.11796 1.03717 0.84298 -1.25579 2.92255 -1.24381 2.94060 0.83576 3.00899 0.91022 -1.19462 -0.00773 3.13683 -3.07513 0.06943 -0.02609 3.14071 3.03849 -0.07788 3.13518 -0.02324 -0.00936 3.11541 -3.09031 0.05406 0.02659 -3.11223 -3.11371 0.00595 0.02000 3.13966 3.10149 -0.02268 -0.04628 3.11274 -3.10916 0.02970 0.03802 -3.10630 -0.00146 3.12663 -3.12057 0.00752 -0.00923 -3.13730 3.14156 0.01349 0.00314 -3.13496 3.13537 -0.00273 -3.02981 -0.92129 1.15170 0.12125 2.22976 -1.98043 -2.45142 0.71186 -0.27099 2.89229 1.83127 -1.28864 -3.12132 0.01745 -0.00181 3.13696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.002177 0.000540 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.717035e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 783 A 754 A 754 1224 783 124 124 3745.0086718588 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 -0.0666479405 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.463612 0.000000 6.133329 8.940808 0.000000 5.234767 8.589987 2.928902 0.000000 7.271203 7.834175 7.016568 4.951037 0.000000 7.740497 6.803136 7.518880 6.157607 2.176911 0.000000 8.523615 7.906740 9.014450 7.069535 2.175360 2.169496 0.000000 2.961538 3.065346 8.169834 7.544294 8.103788 7.878640 8.704780 0.000000 4.579902 4.145879 9.198221 7.556703 6.197497 6.195604 6.208625 3.516046 0.000000 5.152559 5.020614 5.045168 4.427056 3.915235 3.322400 5.075327 5.556066 5.412349 0.000000 4.447789 5.347510 7.735579 5.684667 4.089454 4.640818 4.569402 4.731485 2.314328 4.179992 0.000000 3.865546 4.593244 9.645003 8.295720 8.185653 8.316855 8.509604 2.512097 2.406213 6.785494 4.163695 0.000000 3.948874 3.306167 9.424723 8.489631 8.429293 8.207561 8.729946 1.459026 2.862280 6.384131 4.687497 1.523941 0.000000 3.687604 4.838538 8.961266 7.278032 6.798095 7.126978 7.156530 3.155668 1.450414 5.918911 2.723816 1.521844 2.577842 0.000000 2.726787 2.745894 7.133926 6.485480 6.900483 6.620334 7.602395 1.364627 3.289518 4.191451 3.935594 3.220046 2.429200 3.228544 0.000000 1.758378 4.013776 5.958484 5.164058 6.264959 6.336904 7.331792 2.397465 3.769520 3.684861 3.628670 3.809966 3.484856 3.445588 1.399715 0.000000 4.007768 1.759348 7.357331 6.849534 6.547055 5.845904 7.013494 2.443231 3.517385 3.611170 4.104230 4.125074 3.161294 3.994436 1.406421 2.378184 0.000000 4.826208 4.420676 8.545488 6.778154 4.882340 4.896519 4.896858 4.251107 1.344761 4.483345 1.326903 3.631189 3.951787 2.410605 3.587618 3.775725 3.529064 0.000000 4.003905 4.005831 5.386529 4.727140 4.698847 4.268732 5.727525 4.193230 4.442390 1.366652 3.617734 5.539085 5.073143 4.822791 2.829121 2.397751 2.404272 3.768121 0.000000 2.705356 4.533663 4.971236 4.110606 5.172127 5.265666 6.449336 3.688571 4.325391 2.447590 3.470773 4.958506 4.694483 4.271277 2.454343 1.391514 2.776935 3.876058 1.393371 0.000000 4.519112 2.697910 6.609942 6.120100 5.510561 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0.1445669 0.1081026 0.0785166 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= 8.16D-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= 763 763 763 763 763 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.58709724859 -3115.58709724847 0.000000000122 -3115.58709725 2 3.106497013687e+03 -1.485146851013e+04 4.884444981424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414336960 LenY= 1413723088 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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13284 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 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= 3.24D+02 5.75D+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= 6.76D+01 1.05D+00. 129 vectors produced by pass 2 Test12= 7.77D-14 1.00D-09 XBig12= 6.12D-01 5.41D-02. 129 vectors produced by pass 3 Test12= 7.77D-14 1.00D-09 XBig12= 2.91D-03 5.38D-03. 129 vectors produced by pass 4 Test12= 7.77D-14 1.00D-09 XBig12= 1.15D-05 3.23D-04. 126 vectors produced by pass 5 Test12= 7.77D-14 1.00D-09 XBig12= 2.88D-08 1.20D-05. 71 vectors produced by pass 6 Test12= 7.77D-14 1.00D-09 XBig12= 4.70D-11 4.49D-07. 3 vectors produced by pass 7 Test12= 7.77D-14 1.00D-09 XBig12= 7.24D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 845 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.84 Bohr**3. 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2.63359 2.64825 2.65981 2.67763 2.68483 2.70252 2.70368 2.72350 2.73172 2.74251 2.75246 2.76851 2.77397 2.79588 2.79914 2.80374 2.80459 2.81657 2.82213 2.83283 2.84376 2.84866 2.85496 2.86230 2.86831 2.87266 2.87694 2.89355 2.91939 2.92056 2.92752 2.93498 2.95064 2.95977 2.96049 2.96888 2.98225 2.98584 2.99843 3.01913 3.04283 3.06178 3.07836 3.09535 3.10605 3.12103 3.12447 3.13169 3.14550 3.15909 3.17578 3.18551 3.19870 3.20714 3.21747 3.23267 3.25375 3.27281 3.29001 3.29524 3.33166 3.36589 3.38543 3.39688 3.42327 3.42902 3.43852 3.48443 3.51320 3.54693 3.56329 3.62746 3.70502 3.70840 3.72467 3.74229 3.74451 3.74693 3.76807 3.77911 3.78208 3.79311 3.79520 3.80772 3.84460 3.85793 3.88226 3.88762 3.90137 3.93179 3.97417 3.97495 4.00518 4.03539 4.07116 4.07339 4.09602 4.11117 4.11177 4.13558 4.15548 4.16176 4.19029 4.20447 4.23088 4.27864 4.34389 4.45509 4.51575 4.72481 4.83099 4.90577 4.93377 5.14867 5.16333 5.19450 5.22705 5.37760 5.42725 5.44650 5.73241 5.83408 5.83952 6.33404 6.36520 6.38749 6.40159 6.42298 6.46998 6.51804 6.71240 6.76558 9.74780 9.79198 9.82794 9.84801 23.49979 23.53060 23.55856 23.74177 23.85280 23.88730 23.89075 23.89412 23.92218 23.93717 23.97705 23.97791 24.00059 24.07403 24.07759 24.14117 24.14960 24.19113 25.84158 25.89508 25.92668 26.00168 26.01177 26.08132 26.24575 26.29286 26.52441 26.54641 26.84196 26.91953 35.68975 49.96621 49.98288 49.99959 66.75313 66.77964 66.83820 215.73859 215.78725 215.83002 215.85314 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 0.207124 0.001153 0.488517 0.272784 -0.116369 -0.062790 -0.074782 -0.109960 0.004447 -0.021568 -0.010121 -0.435327 -0.257508 -0.182800 -1.130231 0.332985 1.072905 0.138701 -0.934139 0.078202 -0.321184 -0.165562 -0.125084 -0.256022 -0.468572 0.676432 -0.231498 -0.454362 -0.533218 0.182689 0.200833 0.178528 0.185870 0.177030 0.191900 0.193603 0.180010 0.174677 0.190356 0.182749 0.166743 0.209563 0.203292 -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 0.207124 0.001153 0.488517 0.272784 -0.116369 -0.062790 -0.074782 -0.109960 0.004447 -0.021568 -0.010121 -0.051805 0.106890 0.186131 -1.130231 0.332985 1.072905 0.138701 -0.934139 0.271805 -0.141174 0.009115 -0.125084 -0.065666 -0.285822 0.676432 0.144809 -0.251070 -0.533218 -0.00000 8.13063463e-01 7.49278162e-01 -9.27448353e-02 4.21404012e+02 -2.03104322e+01 3.42008863e+02 1.93986167e+01 6.35245600e+01 3.43104360e+02 -10.8247 -3.0267 -0.0012 -0.0009 0.0012 6.6097 15.3807 25.6551 28.9023 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 9.4557 24.9438 28.6842 30.6095 33.5256 39.9785 57.8090 60.5215 72.6941 84.7418 97.6052 129.1734 132.2042 138.5568 158.2520 185.7319 200.7367 211.5561 216.9121 228.4151 233.3838 240.5953 252.3633 263.8691 289.1705 311.0325 319.1575 363.4034 383.7994 390.1490 392.6201 402.0271 433.6845 442.6771 454.3697 469.8147 474.7270 497.8950 517.1704 520.0281 534.3612 540.2550 570.5719 603.4707 607.3815 623.4499 649.9389 663.8011 664.3208 709.7312 747.8040 755.7926 774.5409 790.5236 793.4763 835.5968 846.1845 849.8851 863.8844 866.5088 870.6411 871.6498 909.4755 957.5638 961.8824 977.3893 994.1860 1014.0372 1017.3262 1040.2820 1047.5516 1055.4146 1076.0923 1078.4541 1087.3667 1093.0906 1112.1831 1121.2305 1162.0774 1214.8195 1243.1220 1246.2413 1263.4580 1280.0620 1281.4059 1292.4309 1295.0650 1314.9554 1328.1732 1334.4577 1336.3467 1342.4806 1389.4521 1400.0175 1415.8280 1419.1590 1429.8015 1432.3128 1454.4084 1477.1085 1497.4558 1501.3798 1509.4086 1525.1549 1585.8057 1602.0883 1629.1545 1646.4656 1681.4225 3029.6055 3063.2129 3066.9454 3076.0467 3088.0870 3114.7908 3139.3155 3158.7942 3179.4449 3188.6198 3189.1371 3209.2009 3211.8817 3239.5967 11.8713 15.1951 13.4923 18.5351 16.3940 10.3758 8.0039 10.3926 6.5868 8.9673 7.5047 6.9868 9.3819 9.1772 7.9084 7.7800 5.9725 9.1742 4.6507 6.1532 4.8931 6.1745 2.8834 4.5146 5.2819 4.2790 7.4249 6.1782 5.8635 4.8027 8.1990 11.0572 5.9673 5.5375 6.2413 5.9344 5.1244 5.2553 4.3539 5.0762 4.4665 3.2913 9.6325 4.5458 5.2424 3.2117 8.1349 7.3879 5.5762 4.4519 5.9514 8.4315 4.6743 2.2296 5.3446 1.6576 3.8452 1.7139 4.3227 1.5809 1.6931 2.1343 5.0554 3.7581 1.4816 3.8146 1.3511 2.3623 5.4461 8.4520 6.8214 2.1061 2.9313 3.8217 5.2471 2.3311 3.1318 2.5836 1.2430 1.9055 1.7483 1.2075 2.0120 1.6183 1.9411 2.7016 2.2343 3.5034 2.7385 1.2863 1.4810 2.2878 1.4765 1.5230 1.3494 1.5268 2.1988 2.4866 1.0943 1.8927 1.0857 1.4333 1.4472 1.6906 8.0806 6.9669 6.8317 5.4696 7.6962 1.0642 1.0710 1.0575 1.0943 1.0638 1.1079 1.1081 1.0937 1.0905 1.0922 1.0915 1.0929 1.0961 1.0917 0.0006 0.0056 0.0065 0.0102 0.0109 0.0098 0.0158 0.0224 0.0205 0.0379 0.0421 0.0687 0.0966 0.1038 0.1167 0.1581 0.1418 0.2419 0.1289 0.1891 0.1570 0.2106 0.1082 0.1852 0.2602 0.2439 0.4456 0.4807 0.5089 0.4307 0.7447 1.0529 0.6613 0.6394 0.7592 0.7718 0.6804 0.7676 0.6861 0.8088 0.7514 0.5660 1.8476 0.9754 1.1395 0.7355 2.0246 1.9180 1.4499 1.3212 1.9608 2.8376 1.6522 0.8209 1.9826 0.6819 1.6222 0.7294 1.9007 0.6994 0.7562 0.9554 2.4637 2.0303 0.8076 2.1470 0.7868 1.4312 3.3209 5.3891 4.4104 1.3822 1.9999 2.6189 3.6553 1.6410 2.2824 1.9137 0.9890 1.6569 1.5918 1.1049 1.8923 1.5623 1.8779 2.6588 2.2079 3.5691 2.8462 1.3496 1.5582 2.4293 1.6794 1.7588 1.5937 1.8118 2.6484 3.0056 1.3639 2.4331 1.4343 1.9036 1.9426 2.3170 11.9728 10.5357 10.6833 8.7360 12.8198 5.7552 5.9210 5.8608 6.1006 5.9771 6.3328 6.4344 6.4295 6.4947 6.5427 6.5406 6.6316 6.6624 6.7508 0.7221 0.0485 0.5517 0.2031 0.0879 0.1013 0.5794 0.1985 2.8978 1.0621 1.3276 0.2102 3.7613 1.6235 7.5227 1.2957 4.3148 2.2611 0.1919 0.7296 11.6352 1.1371 7.9251 3.8026 5.2728 2.3073 1.7448 10.9178 1.6081 2.0883 5.7944 10.5318 2.2813 8.9969 13.2474 15.9438 4.9008 6.5308 2.2291 1.6586 4.8177 18.3862 1.9529 4.8371 36.4952 14.3701 4.0952 38.8624 9.3061 21.4509 30.7109 33.8158 4.8003 40.3968 95.9079 97.2381 109.5858 107.6067 7.7401 77.1726 13.3388 22.2337 32.3406 107.6439 62.2694 179.5144 6.8844 92.5902 123.4904 405.1251 260.2162 60.4493 156.8169 125.1175 278.1789 36.3766 67.1868 12.3947 69.5475 265.9505 60.1273 86.1423 19.5789 76.1911 101.6884 546.0462 177.6057 442.7235 51.7045 79.1531 2.9320 24.7876 0.2771 18.5409 117.6589 30.8281 4.4961 24.2336 5.4429 249.1658 13.9334 247.2568 46.3481 72.4444 96.7657 79.3037 140.0021 293.2251 92.0605 24.3617 51.6232 17.7261 14.4954 62.4069 5.9130 22.2906 11.9513 5.6790 4.1518 2.7322 2.9825 0.6890 2.0902 0.02 -0.13 0.13 -0.02 0.26 -0.10 -0.06 -0.06 -0.07 -0.05 -0.10 -0.09 0.06 0.05 0.20 0.18 0.00 0.17 0.09 0.04 0.18 -0.00 0.03 0.08 0.01 -0.02 -0.11 -0.08 -0.02 -0.09 -0.02 -0.02 0.04 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Gaussian 16 5-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=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.479,2.8217,-2.077;-1.7413,2.411,3.2229;5.346,.9026,-2.0147;3.1868,-.788,-3.0434;.7556,-4.1219,-.307;.8407,-3.7275,1.8322;-.6351,-5.1085,1.0437;-2.0442,3.4539,.3564;-3.5695,.2917,.1644;1.6842,-.5947,1.1163;-2.0086,-1.143,-.7638;-4.084,2.4665,-.7276;-3.4609,3.133,.493;-3.5622,1.0751,-1.0562;-1.127,2.4617,.5471;-.3033,2.0497,-.5069;-.8757,1.8606,1.7936;-2.7186,-.7428,.2834;.8158,.4291,.8608;.6546,1.0488,-.3768;.0614,.8546,1.9555;-2.6349,-1.3388,1.5567;-.9777,-2.7965,.629;-1.7501,-2.3786,1.7256;-1.1443,-2.1523,-.5863;-.0114,-3.9222,.7891;2.4177,-1.186,.0328;3.5692,-.3204,-.3868;3.9677,-.1046,-1.6343;-5.1604,2.4161,-.5266;-3.95,3.0937,-1.614;-3.6164,2.5181,1.378;-3.93,4.1023,.6621;-2.5526,1.1021,-1.4554;-4.1996,.5806,-1.7938;1.2355,.7688,-1.2414;.2162,.3903,2.9203;-3.2421,-.9609,2.3687;-1.6424,-2.8579,2.6919;-.5713,-2.4499,-1.4569;1.7455,-1.4308,-.7915;2.7994,-2.1209,.4478;4.1284,.1495,.4156; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Pyridalyl CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 3745.0086718588 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 -0.0666479405 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.463612 0.000000 6.133329 8.940808 0.000000 5.234767 8.589987 2.928902 0.000000 7.271203 7.834175 7.016568 4.951037 0.000000 7.740497 6.803136 7.518880 6.157607 2.176911 0.000000 8.523615 7.906740 9.014450 7.069535 2.175360 2.169496 0.000000 2.961538 3.065346 8.169834 7.544294 8.103788 7.878640 8.704780 0.000000 4.579902 4.145879 9.198221 7.556703 6.197497 6.195604 6.208625 3.516046 0.000000 5.152559 5.020614 5.045168 4.427056 3.915235 3.322400 5.075327 5.556066 5.412349 0.000000 4.447789 5.347510 7.735579 5.684667 4.089454 4.640818 4.569402 4.731485 2.314328 4.179992 0.000000 3.865546 4.593244 9.645003 8.295720 8.185653 8.316855 8.509604 2.512097 2.406213 6.785494 4.163695 0.000000 3.948874 3.306167 9.424723 8.489631 8.429293 8.207561 8.729946 1.459026 2.862280 6.384131 4.687497 1.523941 0.000000 3.687604 4.838538 8.961266 7.278032 6.798095 7.126978 7.156530 3.155668 1.450414 5.918911 2.723816 1.521844 2.577842 0.000000 2.726787 2.745894 7.133926 6.485480 6.900483 6.620334 7.602395 1.364627 3.289518 4.191451 3.935594 3.220046 2.429200 3.228544 0.000000 1.758378 4.013776 5.958484 5.164058 6.264959 6.336904 7.331792 2.397465 3.769520 3.684861 3.628670 3.809966 3.484856 3.445588 1.399715 0.000000 4.007768 1.759348 7.357331 6.849534 6.547055 5.845904 7.013494 2.443231 3.517385 3.611170 4.104230 4.125074 3.161294 3.994436 1.406421 2.378184 0.000000 4.826208 4.420676 8.545488 6.778154 4.882340 4.896519 4.896858 4.251107 1.344761 4.483345 1.326903 3.631189 3.951787 2.410605 3.587618 3.775725 3.529064 0.000000 4.003905 4.005831 5.386529 4.727140 4.698847 4.268732 5.727525 4.193230 4.442390 1.366652 3.617734 5.539085 5.073143 4.822791 2.829121 2.397751 2.404272 3.768121 0.000000 2.705356 4.533663 4.971236 4.110606 5.172127 5.265666 6.449336 3.688571 4.325391 2.447590 3.470773 4.958506 4.694483 4.271277 2.454343 1.391514 2.776935 3.876058 1.393371 0.000000 4.519112 2.697910 6.609942 6.120100 5.510561 4.649542 6.072513 3.707700 4.087588 2.331995 3.958476 5.194355 4.442627 4.716965 2.445077 2.761311 1.384372 3.616060 1.395916 2.414357 0.000000 5.929710 4.199519 9.026259 7.440241 4.766019 4.226295 4.298072 4.975899 2.338951 4.404823 2.411467 4.668845 4.670213 3.676215 4.211486 4.601865 3.658829 1.408435 3.939233 4.501108 3.498598 0.000000 6.255851 5.867731 7.788553 5.904578 2.374282 2.370843 2.373767 6.346611 4.058398 3.488750 2.395165 6.260067 6.429962 4.950709 5.260945 5.023076 4.801621 2.714421 3.698042 4.296818 4.021213 2.394150 0.000000 6.566453 5.018192 8.666609 7.046040 3.667361 2.922864 3.026709 5.998238 3.588623 3.917634 2.791154 5.910992 5.901173 4.790683 5.020451 5.165971 4.328943 2.386199 3.900668 4.685036 3.713193 1.375699 1.404937 0.000000 5.234987 5.974152 7.314063 5.163015 2.750809 3.502915 3.414066 5.755655 3.523985 3.650380 1.340636 5.476732 5.870789 4.059988 4.751133 4.286044 4.673232 2.285075 3.549599 3.677857 4.117728 2.734295 1.385568 2.400687 0.000000 7.342568 7.001852 7.735687 5.894027 1.352669 1.360848 1.364273 7.663300 5.550462 3.748898 3.758247 7.726668 7.858946 6.402109 6.485109 6.117888 5.932690 4.206366 4.429852 5.149134 4.917677 3.761126 1.492159 2.506587 2.511532 0.000000 5.376226 6.357070 4.138773 3.195841 3.390769 3.490528 5.072236 6.445263 6.168236 1.435792 4.497606 7.495994 7.309141 6.485196 5.112171 4.262006 4.819572 5.161425 2.420746 2.875843 3.662307 5.279596 3.804987 4.653820 3.742250 3.736184 0.000000 5.396074 6.977979 2.702364 2.724455 4.730062 4.896607 6.530568 6.804976 7.186042 2.426459 5.650710 8.151892 7.881797 7.297426 5.537685 4.541794 5.409981 6.337462 3.114350 3.220186 4.378506 6.580659 5.276104 6.082185 5.060835 5.213059 1.500427 0.000000 5.341577 7.906553 1.748987 1.749978 5.311944 5.909265 7.307248 7.264185 7.758929 3.608353 6.127950 8.500651 8.378056 7.643615 6.107349 4.914579 6.250656 6.985009 4.055150 3.726668 5.391232 7.436367 6.068396 7.010879 5.605595 6.023224 2.520137 1.327257 0.000000 4.948060 5.074318 10.718616 9.288517 8.819989 8.906180 8.919869 3.401052 2.742473 7.655879 4.759890 1.096193 2.107520 2.152388 4.174105 4.870923 4.904062 4.073892 6.448835 5.975432 5.988814 4.981687 6.782427 6.300084 6.082971 8.271444 8.409195 9.149479 9.534249 0.000000 3.512272 5.360959 9.559130 8.248962 8.712939 9.019709 9.237342 2.764802 3.340392 7.266589 4.737187 1.094040 2.163364 2.129771 3.610988 3.951449 4.752156 4.453597 5.994755 5.187921 5.817730 5.606212 6.968501 6.777756 6.037237 8.397018 7.846962 8.348659 8.539261 1.762541 0.000000 4.676800 2.632690 9.718295 8.761519 8.126761 7.686367 8.195519 2.095517 2.536156 6.152651 4.536075 2.157565 1.088797 2.830352 2.625049 3.840489 2.848929 3.554983 4.927087 4.845611 4.077651 3.983887 5.980774 5.251842 5.637644 7.404130 7.206962 7.924942 8.571534 2.453932 3.065065 0.000000 4.588217 3.769380 10.170894 9.396572 9.514809 9.243069 9.789886 2.017431 3.859832 7.333996 5.765217 2.152018 1.090024 3.500271 3.249881 4.328134 3.953958 5.008563 6.004507 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7.600630 7.109814 7.699794 5.875790 7.602474 5.806042 6.203545 6.075087 3.749352 2.502425 0.000000 5.308774 6.848262 6.823838 4.404819 2.424557 3.800534 3.650421 6.349204 4.374281 3.892415 2.062632 6.086165 6.581890 4.640261 5.333713 4.606625 5.407304 3.248652 3.947763 3.861424 4.792155 3.817723 2.153218 3.394579 1.083885 2.743301 3.570860 4.777425 5.112153 6.752989 6.493968 6.480067 7.661775 4.067215 4.739432 3.697479 5.277058 4.897517 4.304233 0.000000 4.968416 6.559975 4.461416 2.749871 2.907972 3.602355 4.749824 6.288082 5.668359 2.083878 3.765266 7.012547 7.041713 5.875541 5.019408 4.048787 4.938301 4.642947 2.655876 2.740543 3.950336 4.970983 3.361390 4.410594 2.985539 3.433927 1.091431 2.173132 2.721571 7.909501 7.320290 7.003676 8.058524 5.032898 6.355727 2.302361 4.408243 5.923173 5.064460 2.617094 0.000000 6.446117 6.989865 4.657294 3.757047 2.958146 2.886898 4.590936 7.385636 6.816478 2.004972 5.053865 8.355045 8.173005 7.276494 6.035440 5.285126 5.583039 5.689881 3.257004 3.915021 4.315500 5.601192 3.841359 4.732576 4.077135 3.355840 1.091810 2.128603 3.124953 9.213694 8.774839 7.971779 9.168389 6.530992 7.830049 3.694555 4.369479 6.444810 5.030825 3.885636 1.767135 0.000000 5.880616 6.888306 2.820648 3.705451 5.490170 5.276986 7.122618 7.001646 7.703264 2.649282 6.381517 8.609147 8.155046 7.884663 5.742991 4.909314 5.465117 6.906095 3.353992 3.674727 4.405504 7.018472 5.898862 6.531726 5.839728 5.818554 2.203732 1.085036 2.071827 9.607580 8.834439 8.155872 8.978983 7.003051 8.626841 3.390816 4.651489 7.705275 6.894065 5.687730 3.103592 2.630951 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:.8717,-3.1244,-1.3859;3.3875,-.5204,2.7057;-4.9229,-3.078,.6238;-4.0376,-1.3138,-1.5401;-2.4471,3.3221,-.8393;-1.7224,3.7031,1.1778;-1.2331,5.0794,-.4263;3.2089,-2.3742,.271;3.2067,.8119,-1.2161;-1.4133,.4191,1.5758;1.0027,1.3091,-1.7171;4.2557,-1.2896,-1.7386;4.3484,-1.6311,-.2563;3.1485,-.3187,-2.1227;2.0745,-1.689,.5962;.8806,-1.9332,-.0924;1.9895,-.7862,1.6712;2.0913,1.5285,-.9908;-.3278,-.3312,1.2201;-.3107,-1.2735,.1937;.8236,-.1047,1.9759;2.1615,2.4848,.0408;-.1351,2.9748,-.4256;1.0296,3.2139,.323;-.0968,2.0201,-1.429;-1.3746,3.7537,-.1369;-2.6096,.3501,.7849;-3.3861,-.901,1.0729;-4.0184,-1.6492,.1774;5.228,-.8627,-2.0106;4.1254,-2.1997,-2.3317;4.502,-.7262,.3295;5.1933,-2.2981,-.0848;2.1654,-.7756,-2.0586;3.2818,.0446,-3.1449;-1.1848,-1.498,-.397;.7926,.6048,2.7921;3.0818,2.6111,.5957;1.0338,3.9509,1.1179;-.9729,1.8115,-2.0322;-2.3723,.4707,-.2735;-3.1902,1.2183,1.103;-3.442,-1.197,2.1153; 0.1445669 0.1081026 0.0785166 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= 8.16D-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= 763 763 763 763 763 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.58709724832 -3115.58709724860 -0.000000000274 -3115.58709725 2 3.106497013666e+03 -1.485146851030e+04 4.884444981618e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414336960 LenY= 1413723088 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. PT2208.400S Thu Sep 5 13:26:41 2024 -101.58041 -101.57719 -101.56543 -101.56315 -24.72456 -24.71935 -24.71796 -19.17044 -19.16840 -19.15587 -14.32458 -10.43931 -10.29914 -10.28285 -10.25542 -10.25527 -10.25218 -10.25068 -10.24516 -10.22976 -10.22431 -10.22431 -10.20836 -10.20728 -10.20534 -10.19405 -10.19207 -10.19193 -10.17384 -9.49489 -9.49152 -9.48023 -9.47787 -7.25970 -7.25648 -7.24961 -7.24922 -7.24615 -7.24588 -7.24485 -7.24251 -7.23510 -7.23460 -7.23280 -7.23217 -1.32506 -1.24009 -1.23352 -1.09166 -1.08454 -1.06942 -0.95990 -0.93007 -0.90993 -0.88416 -0.85029 -0.84062 -0.83768 -0.81126 -0.80000 -0.78488 -0.75684 -0.74887 -0.72394 -0.70907 -0.68882 -0.66198 -0.64788 -0.62619 -0.61830 -0.60479 -0.60402 -0.59350 -0.58291 -0.57228 -0.55632 -0.54960 -0.53387 -0.52819 -0.51946 -0.50421 -0.50035 -0.48874 -0.48352 -0.48335 -0.46991 -0.46934 -0.46548 -0.45845 -0.45594 -0.44785 -0.44540 -0.44387 -0.44139 -0.43795 -0.43586 -0.42448 -0.42263 -0.41840 -0.41480 -0.40435 -0.39963 -0.39764 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0.26236 0.26521 0.26791 0.26933 0.27052 0.27303 0.27492 0.27572 0.27945 0.28554 0.28826 0.29165 0.29610 0.29795 0.29980 0.30169 0.30353 0.30671 0.31237 0.31405 0.31794 0.31901 0.32706 0.33096 0.33507 0.33812 0.34124 0.34233 0.34458 0.34791 0.35213 0.35676 0.35900 0.36171 0.36599 0.36650 0.37026 0.37281 0.38135 0.38395 0.38715 0.38832 0.39044 0.39598 0.40179 0.40581 0.40858 0.41230 0.42189 0.42866 0.43283 0.43657 0.44131 0.44424 0.44692 0.45056 0.45540 0.46179 0.46680 0.47223 0.48174 0.48530 0.48696 0.49004 0.49545 0.50267 0.50833 0.51067 0.51733 0.52089 0.52393 0.52566 0.52828 0.53345 0.53781 0.54269 0.54498 0.55270 0.55787 0.56379 0.57367 0.58450 0.58615 0.59091 0.59263 0.59822 0.60484 0.61063 0.61621 0.62171 0.62748 0.63107 0.63915 0.64164 0.64322 0.64786 0.65494 0.65675 0.66241 0.66558 0.66959 0.67440 0.68083 0.68576 0.69076 0.69493 0.70224 0.70318 0.71012 0.71376 0.71678 0.71948 0.72566 0.72807 0.73258 0.73867 0.74151 0.74582 0.74880 0.75027 0.75494 0.76371 0.76813 0.77111 0.77758 0.78112 0.79270 0.79545 0.80090 0.81161 0.81220 0.82120 0.82895 0.83387 0.84026 0.85517 0.85764 0.86276 0.87248 0.87372 0.88007 0.88620 0.89348 0.89630 0.90214 0.90967 0.91330 0.91792 0.92393 0.92643 0.92882 0.93120 0.93792 0.94482 0.94770 0.95576 0.96111 0.96619 0.96893 0.97055 0.97696 0.98246 0.99134 0.99463 1.00338 1.00374 1.01198 1.01293 1.02547 1.03303 1.03864 1.03963 1.05075 1.05776 1.06850 1.07838 1.08215 1.08860 1.09359 1.10853 1.11073 1.11482 1.11740 1.12662 1.13181 1.14710 1.15114 1.15910 1.17396 1.18244 1.18509 1.18911 1.20511 1.20744 1.21760 1.22386 1.23393 1.24588 1.25376 1.26602 1.26885 1.28129 1.28463 1.29590 1.31343 1.31783 1.32553 1.33661 1.34374 1.34818 1.35683 1.37629 1.38048 1.38947 1.40702 1.40782 1.42058 1.43247 1.43811 1.44243 1.44618 1.45941 1.46580 1.47594 1.49390 1.49731 1.50171 1.50917 1.51954 1.53266 1.53562 1.54058 1.55269 1.55993 1.56709 1.57366 1.58302 1.58429 1.59021 1.59851 1.60278 1.60471 1.61178 1.62333 1.62784 1.63226 1.64194 1.64237 1.64540 1.65830 1.66701 1.67224 1.67911 1.68264 1.69589 1.70029 1.70681 1.71124 1.72034 1.73120 1.73774 1.74093 1.74763 1.76140 1.77293 1.77837 1.78253 1.78937 1.79724 1.80917 1.81737 1.82088 1.83170 1.84276 1.84701 1.85441 1.86168 1.87336 1.88881 1.89507 1.90607 1.92287 1.92550 1.93545 1.94051 1.95048 1.96423 1.96769 1.98695 1.99120 1.99568 2.00605 2.00779 2.01726 2.02626 2.03568 2.04750 2.05287 2.06627 2.08004 2.09494 2.10629 2.11066 2.11963 2.12587 2.13068 2.15194 2.16430 2.16980 2.18132 2.19116 2.20852 2.21656 2.23728 2.24180 2.26049 2.26320 2.26854 2.28580 2.29102 2.29361 2.30462 2.30960 2.31104 2.32655 2.33527 2.33792 2.34615 2.35858 2.36662 2.37765 2.38552 2.40748 2.41952 2.44277 2.46902 2.48246 2.49346 2.50858 2.51696 2.53035 2.53693 2.54629 2.55065 2.56355 2.57270 2.57569 2.58839 2.61858 2.62296 2.63359 2.64825 2.65981 2.67763 2.68483 2.70252 2.70368 2.72350 2.73172 2.74251 2.75246 2.76851 2.77397 2.79588 2.79914 2.80374 2.80459 2.81657 2.82213 2.83283 2.84376 2.84866 2.85496 2.86230 2.86831 2.87266 2.87694 2.89355 2.91939 2.92056 2.92752 2.93498 2.95064 2.95977 2.96049 2.96888 2.98225 2.98584 2.99843 3.01913 3.04283 3.06178 3.07836 3.09535 3.10605 3.12103 3.12447 3.13169 3.14550 3.15909 3.17578 3.18551 3.19870 3.20714 3.21747 3.23267 3.25375 3.27281 3.29001 3.29524 3.33166 3.36589 3.38543 3.39688 3.42327 3.42902 3.43852 3.48443 3.51320 3.54693 3.56329 3.62746 3.70502 3.70840 3.72467 3.74229 3.74451 3.74693 3.76807 3.77911 3.78208 3.79311 3.79520 3.80772 3.84460 3.85793 3.88226 3.88762 3.90137 3.93179 3.97417 3.97495 4.00518 4.03539 4.07116 4.07339 4.09602 4.11117 4.11177 4.13558 4.15548 4.16176 4.19029 4.20447 4.23088 4.27864 4.34389 4.45509 4.51575 4.72481 4.83099 4.90577 4.93377 5.14867 5.16333 5.19450 5.22705 5.37760 5.42725 5.44650 5.73241 5.83408 5.83952 6.33404 6.36520 6.38749 6.40159 6.42298 6.46998 6.51804 6.71240 6.76558 9.74780 9.79198 9.82794 9.84801 23.49979 23.53060 23.55856 23.74177 23.85280 23.88730 23.89075 23.89412 23.92218 23.93717 23.97705 23.97791 24.00059 24.07403 24.07759 24.14117 24.14960 24.19113 25.84158 25.89508 25.92668 26.00168 26.01177 26.08132 26.24575 26.29286 26.52441 26.54641 26.84196 26.91953 35.68975 49.96621 49.98288 49.99959 66.75313 66.77964 66.83820 215.73859 215.78725 215.83002 215.85314 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 0.207124 0.001153 0.488517 0.272784 -0.116369 -0.062790 -0.074782 -0.109960 0.004447 -0.021568 -0.010121 -0.435327 -0.257508 -0.182800 -1.130231 0.332985 1.072905 0.138701 -0.934139 0.078202 -0.321184 -0.165562 -0.125084 -0.256022 -0.468572 0.676432 -0.231498 -0.454362 -0.533218 0.182689 0.200833 0.178528 0.185870 0.177030 0.191900 0.193603 0.180010 0.174677 0.190356 0.182749 0.166743 0.209563 0.203292 -0.00000 2.0666 1.9045 -0.2357 2.8202 -185.7037 -213.3699 -193.2334 5.2961 -9.7276 5.3710 11.7319 -15.9342 4.2023 5.2961 -9.7276 5.3710 73.1714 30.2689 -15.7634 22.4454 17.4346 -17.9587 -9.8015 13.5396 12.7260 31.0226 -8974.3627 -6283.4811 -2240.6806 -286.4274 -188.1825 115.4169 96.2251 -30.8500 44.7646 -2587.1872 -1843.8362 -1355.3114 62.0327 -5.3022 -23.3182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction PyridalylCONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.5870972 RMSD=2.779e-10 Dipole=-0.9585211,-0.3615275,0.4261769 Quadrupole=12.2132558,-13.4658696,1.2526138,-4.7180115,2.7523498,-0.9908426 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -0.4790204342 2.8217077459 -2.0769810556 0 -1.7413326382 2.4110213234 3.2229211928 0 5.3459889247 0.9025648838 -2.0146815824 0 3.1868263493 -0.7880491627 -3.0434233936 0 0.7556486178 -4.1218731244 -0.3070455597 0 0.8406857538 -3.7275142593 1.8321576552 0 -0.6350681502 -5.1085416654 1.0437259596 0 -2.044210115 3.453880499 0.3563801492 0 -3.5694957743 0.2917268972 0.1643716505 0 1.6842166354 -0.594720114 1.1163382713 0 -2.0086137432 -1.1429638422 -0.7637580973 0 -4.0839527928 2.4664704873 -0.7276411741 0 -3.4609419986 3.1330053635 0.493008218 0 -3.5622049075 1.0751387057 -1.0562488807 0 -1.126982459 2.461650607 0.5471136535 0 -0.3032864117 2.0497077679 -0.5069407043 0 -0.8757290439 1.8605998975 1.7935608512 0 -2.7185798676 -0.7427613152 0.2833606495 0 0.8158196005 0.4291465593 0.8607553211 0 0.6546006982 1.0487962642 -0.3767930679 0 0.0614077583 0.8545979246 1.9554862471 0 -2.6349116351 -1.3388070738 1.5567096689 0 -0.9777122496 -2.7965384469 0.6289906231 0 -1.7500954429 -2.3785763471 1.7256132816 0 -1.1442551814 -2.1522733614 -0.5863215436 0 -0.0113788378 -3.9221971713 0.7890892383 0 2.4176746969 -1.185982792 0.0328495447 0 3.5691824528 -0.3204052976 -0.386777386 0 3.9676590826 -0.1046389386 -1.6342842982 0 -5.1603720146 2.4160710206 -0.5265920508 0 -3.9500034569 3.093669924 -1.6139834087 0 -3.6164158197 2.5181442787 1.3780242927 0 -3.9299654407 4.1023169837 0.6621343958 0 -2.5525560665 1.1021076161 -1.4553971964 0 -4.1996139222 0.580619211 -1.7937875205 0 1.2355367495 0.7688013093 -1.2414040178 0 0.216230157 0.3902742093 2.9203330634 0 -3.242111638 -0.9608915625 2.3686862577 0 -1.6424430186 -2.8579235677 2.6918871086 0 -0.5713155116 -2.4499232271 -1.4569256096 0 1.7455302415 -1.4308192871 -0.7914679023 0 2.7994240753 -2.12092553 0.4478172238 0 4.1283562843 0.149494133 0.4156082277 Gaussian 16 5-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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.479,2.8217,-2.077;-1.7413,2.411,3.2229;5.346,.9026,-2.0147;3.1868,-.788,-3.0434;.7556,-4.1219,-.307;.8407,-3.7275,1.8322;-.6351,-5.1085,1.0437;-2.0442,3.4539,.3564;-3.5695,.2917,.1644;1.6842,-.5947,1.1163;-2.0086,-1.143,-.7638;-4.084,2.4665,-.7276;-3.4609,3.133,.493;-3.5622,1.0751,-1.0562;-1.127,2.4617,.5471;-.3033,2.0497,-.5069;-.8757,1.8606,1.7936;-2.7186,-.7428,.2834;.8158,.4291,.8608;.6546,1.0488,-.3768;.0614,.8546,1.9555;-2.6349,-1.3388,1.5567;-.9777,-2.7965,.629;-1.7501,-2.3786,1.7256;-1.1443,-2.1523,-.5863;-.0114,-3.9222,.7891;2.4177,-1.186,.0328;3.5692,-.3204,-.3868;3.9677,-.1046,-1.6343;-5.1604,2.4161,-.5266;-3.95,3.0937,-1.614;-3.6164,2.5181,1.378;-3.93,4.1023,.6621;-2.5526,1.1021,-1.4554;-4.1996,.5806,-1.7938;1.2355,.7688,-1.2414;.2162,.3903,2.9203;-3.2421,-.9609,2.3687;-1.6424,-2.8579,2.6919;-.5713,-2.4499,-1.4569;1.7455,-1.4308,-.7915;2.7994,-2.1209,.4478;4.1284,.1495,.4156; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Pyridalyl CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 3745.0086718588 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 -0.0666479405 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.463612 0.000000 6.133329 8.940808 0.000000 5.234767 8.589987 2.928902 0.000000 7.271203 7.834175 7.016568 4.951037 0.000000 7.740497 6.803136 7.518880 6.157607 2.176911 0.000000 8.523615 7.906740 9.014450 7.069535 2.175360 2.169496 0.000000 2.961538 3.065346 8.169834 7.544294 8.103788 7.878640 8.704780 0.000000 4.579902 4.145879 9.198221 7.556703 6.197497 6.195604 6.208625 3.516046 0.000000 5.152559 5.020614 5.045168 4.427056 3.915235 3.322400 5.075327 5.556066 5.412349 0.000000 4.447789 5.347510 7.735579 5.684667 4.089454 4.640818 4.569402 4.731485 2.314328 4.179992 0.000000 3.865546 4.593244 9.645003 8.295720 8.185653 8.316855 8.509604 2.512097 2.406213 6.785494 4.163695 0.000000 3.948874 3.306167 9.424723 8.489631 8.429293 8.207561 8.729946 1.459026 2.862280 6.384131 4.687497 1.523941 0.000000 3.687604 4.838538 8.961266 7.278032 6.798095 7.126978 7.156530 3.155668 1.450414 5.918911 2.723816 1.521844 2.577842 0.000000 2.726787 2.745894 7.133926 6.485480 6.900483 6.620334 7.602395 1.364627 3.289518 4.191451 3.935594 3.220046 2.429200 3.228544 0.000000 1.758378 4.013776 5.958484 5.164058 6.264959 6.336904 7.331792 2.397465 3.769520 3.684861 3.628670 3.809966 3.484856 3.445588 1.399715 0.000000 4.007768 1.759348 7.357331 6.849534 6.547055 5.845904 7.013494 2.443231 3.517385 3.611170 4.104230 4.125074 3.161294 3.994436 1.406421 2.378184 0.000000 4.826208 4.420676 8.545488 6.778154 4.882340 4.896519 4.896858 4.251107 1.344761 4.483345 1.326903 3.631189 3.951787 2.410605 3.587618 3.775725 3.529064 0.000000 4.003905 4.005831 5.386529 4.727140 4.698847 4.268732 5.727525 4.193230 4.442390 1.366652 3.617734 5.539085 5.073143 4.822791 2.829121 2.397751 2.404272 3.768121 0.000000 2.705356 4.533663 4.971236 4.110606 5.172127 5.265666 6.449336 3.688571 4.325391 2.447590 3.470773 4.958506 4.694483 4.271277 2.454343 1.391514 2.776935 3.876058 1.393371 0.000000 4.519112 2.697910 6.609942 6.120100 5.510561 4.649542 6.072513 3.707700 4.087588 2.331995 3.958476 5.194355 4.442627 4.716965 2.445077 2.761311 1.384372 3.616060 1.395916 2.414357 0.000000 5.929710 4.199519 9.026259 7.440241 4.766019 4.226295 4.298072 4.975899 2.338951 4.404823 2.411467 4.668845 4.670213 3.676215 4.211486 4.601865 3.658829 1.408435 3.939233 4.501108 3.498598 0.000000 6.255851 5.867731 7.788553 5.904578 2.374282 2.370843 2.373767 6.346611 4.058398 3.488750 2.395165 6.260067 6.429962 4.950709 5.260945 5.023076 4.801621 2.714421 3.698042 4.296818 4.021213 2.394150 0.000000 6.566453 5.018192 8.666609 7.046040 3.667361 2.922864 3.026709 5.998238 3.588623 3.917634 2.791154 5.910992 5.901173 4.790683 5.020451 5.165971 4.328943 2.386199 3.900668 4.685036 3.713193 1.375699 1.404937 0.000000 5.234987 5.974152 7.314063 5.163015 2.750809 3.502915 3.414066 5.755655 3.523985 3.650380 1.340636 5.476732 5.870789 4.059988 4.751133 4.286044 4.673232 2.285075 3.549599 3.677857 4.117728 2.734295 1.385568 2.400687 0.000000 7.342568 7.001852 7.735687 5.894027 1.352669 1.360848 1.364273 7.663300 5.550462 3.748898 3.758247 7.726668 7.858946 6.402109 6.485109 6.117888 5.932690 4.206366 4.429852 5.149134 4.917677 3.761126 1.492159 2.506587 2.511532 0.000000 5.376226 6.357070 4.138773 3.195841 3.390769 3.490528 5.072236 6.445263 6.168236 1.435792 4.497606 7.495994 7.309141 6.485196 5.112171 4.262006 4.819572 5.161425 2.420746 2.875843 3.662307 5.279596 3.804987 4.653820 3.742250 3.736184 0.000000 5.396074 6.977979 2.702364 2.724455 4.730062 4.896607 6.530568 6.804976 7.186042 2.426459 5.650710 8.151892 7.881797 7.297426 5.537685 4.541794 5.409981 6.337462 3.114350 3.220186 4.378506 6.580659 5.276104 6.082185 5.060835 5.213059 1.500427 0.000000 5.341577 7.906553 1.748987 1.749978 5.311944 5.909265 7.307248 7.264185 7.758929 3.608353 6.127950 8.500651 8.378056 7.643615 6.107349 4.914579 6.250656 6.985009 4.055150 3.726668 5.391232 7.436367 6.068396 7.010879 5.605595 6.023224 2.520137 1.327257 0.000000 4.948060 5.074318 10.718616 9.288517 8.819989 8.906180 8.919869 3.401052 2.742473 7.655879 4.759890 1.096193 2.107520 2.152388 4.174105 4.870923 4.904062 4.073892 6.448835 5.975432 5.988814 4.981687 6.782427 6.300084 6.082971 8.271444 8.409195 9.149479 9.534249 0.000000 3.512272 5.360959 9.559130 8.248962 8.712939 9.019709 9.237342 2.764802 3.340392 7.266589 4.737187 1.094040 2.163364 2.129771 3.610988 3.951449 4.752156 4.453597 5.994755 5.187921 5.817730 5.606212 6.968501 6.777756 6.037237 8.397018 7.846962 8.348659 8.539261 1.762541 0.000000 4.676800 2.632690 9.718295 8.761519 8.126761 7.686367 8.195519 2.095517 2.536156 6.152651 4.536075 2.157565 1.088797 2.830352 2.625049 3.840489 2.848929 3.554983 4.927087 4.845611 4.077651 3.983887 5.980774 5.251842 5.637644 7.404130 7.206962 7.924942 8.571534 2.453932 3.065065 0.000000 4.588217 3.769380 10.170894 9.396572 9.514809 9.243069 9.789886 2.017431 3.859832 7.333996 5.765217 2.152018 1.090024 3.500271 3.249881 4.328134 3.953958 5.008563 6.004507 5.605498 5.305799 5.664209 7.504072 6.919884 6.959793 8.931084 8.285810 8.769145 9.238208 2.402165 2.489675 1.766470 0.000000 2.764587 4.925241 7.920835 6.247802 6.289110 6.756283 6.963802 3.011941 2.077146 5.238634 2.411345 2.176302 2.957363 1.086019 2.809033 2.618536 3.734004 2.540548 4.142873 3.384093 4.304439 3.877839 4.693000 4.783088 3.650972 6.061266 5.670399 6.375043 6.633358 3.064292 2.438100 3.341442 3.922047 0.000000 4.352642 5.878851 9.553585 7.615402 6.991313 7.557256 7.288623 4.186241 2.077233 6.668562 2.971899 2.169442 3.505673 1.093070 4.296413 4.358390 5.055258 2.873907 5.676629 5.078431 5.682290 4.166332 5.258869 5.209910 4.273394 6.669927 7.088441 7.946428 8.197522 2.428523 2.531809 3.762248 4.301932 1.760471 0.000000 2.802199 5.611492 4.184694 3.078732 5.002201 5.460727 6.577548 4.529824 5.029129 2.760336 3.795722 5.607406 5.536656 4.811076 3.412628 2.132636 3.854929 4.499419 2.170392 1.078627 3.406765 5.220328 4.594398 5.255776 3.824293 5.261480 2.615789 2.713422 2.895124 6.643200 5.695055 5.784726 6.435697 3.808744 5.466388 0.000000 5.600749 2.829670 7.136612 6.766039 5.573726 4.304678 5.872252 4.590112 4.683669 2.525786 4.568728 6.009150 5.189998 5.528003 3.424469 3.843153 2.150313 4.104936 2.145432 3.390702 1.081895 3.602527 4.102624 3.600045 4.540055 4.815747 3.958346 4.762807 5.921376 6.700224 6.725019 4.647120 6.005802 5.226844 6.462108 4.301433 0.000000 6.458072 3.788384 9.820481 8.405477 5.756165 4.960978 5.074958 4.997455 2.556411 5.096191 3.371480 4.694971 4.508442 3.997257 4.416525 5.096041 3.727110 2.161076 4.546743 5.173091 3.792094 1.082043 3.394649 2.156267 3.814769 4.658550 6.126988 7.375400 8.290822 4.844196 5.727324 3.636648 5.387165 4.399439 4.540843 6.006157 3.753677 0.000000 7.506921 5.296561 9.226659 7.778175 4.042525 2.767897 2.965893 6.742023 4.474613 4.321008 3.875132 6.782574 6.635754 5.762203 5.758787 6.009217 4.864083 3.381269 4.494544 5.473177 4.150688 2.140406 2.168220 1.083996 3.390101 2.722809 5.133266 6.563400 7.600630 7.109814 7.699794 5.875790 7.602474 5.806042 6.203545 6.075087 3.749352 2.502425 0.000000 5.308774 6.848262 6.823838 4.404819 2.424557 3.800534 3.650421 6.349204 4.374281 3.892415 2.062632 6.086165 6.581890 4.640261 5.333713 4.606625 5.407304 3.248652 3.947763 3.861424 4.792155 3.817723 2.153218 3.394579 1.083885 2.743301 3.570860 4.777425 5.112153 6.752989 6.493968 6.480067 7.661775 4.067215 4.739432 3.697479 5.277058 4.897517 4.304233 0.000000 4.968416 6.559975 4.461416 2.749871 2.907972 3.602355 4.749824 6.288082 5.668359 2.083878 3.765266 7.012547 7.041713 5.875541 5.019408 4.048787 4.938301 4.642947 2.655876 2.740543 3.950336 4.970983 3.361390 4.410594 2.985539 3.433927 1.091431 2.173132 2.721571 7.909501 7.320290 7.003676 8.058524 5.032898 6.355727 2.302361 4.408243 5.923173 5.064460 2.617094 0.000000 6.446117 6.989865 4.657294 3.757047 2.958146 2.886898 4.590936 7.385636 6.816478 2.004972 5.053865 8.355045 8.173005 7.276494 6.035440 5.285126 5.583039 5.689881 3.257004 3.915021 4.315500 5.601192 3.841359 4.732576 4.077135 3.355840 1.091810 2.128603 3.124953 9.213694 8.774839 7.971779 9.168389 6.530992 7.830049 3.694555 4.369479 6.444810 5.030825 3.885636 1.767135 0.000000 5.880616 6.888306 2.820648 3.705451 5.490170 5.276986 7.122618 7.001646 7.703264 2.649282 6.381517 8.609147 8.155046 7.884663 5.742991 4.909314 5.465117 6.906095 3.353992 3.674727 4.405504 7.018472 5.898862 6.531726 5.839728 5.818554 2.203732 1.085036 2.071827 9.607580 8.834439 8.155872 8.978983 7.003051 8.626841 3.390816 4.651489 7.705275 6.894065 5.687730 3.103592 2.630951 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:.8717,-3.1244,-1.3859;3.3875,-.5204,2.7057;-4.9229,-3.078,.6238;-4.0376,-1.3138,-1.5401;-2.4471,3.3221,-.8393;-1.7224,3.7031,1.1778;-1.2331,5.0794,-.4263;3.2089,-2.3742,.271;3.2067,.8119,-1.2161;-1.4133,.4191,1.5758;1.0027,1.3091,-1.7171;4.2557,-1.2896,-1.7386;4.3484,-1.6311,-.2563;3.1485,-.3187,-2.1227;2.0745,-1.689,.5962;.8806,-1.9332,-.0924;1.9895,-.7862,1.6712;2.0913,1.5285,-.9908;-.3278,-.3312,1.2201;-.3107,-1.2735,.1937;.8236,-.1047,1.9759;2.1615,2.4848,.0408;-.1351,2.9748,-.4256;1.0296,3.2139,.323;-.0968,2.0201,-1.429;-1.3746,3.7537,-.1369;-2.6096,.3501,.7849;-3.3861,-.901,1.0729;-4.0184,-1.6492,.1774;5.228,-.8627,-2.0106;4.1254,-2.1997,-2.3317;4.502,-.7262,.3295;5.1933,-2.2981,-.0848;2.1654,-.7756,-2.0586;3.2818,.0446,-3.1449;-1.1848,-1.498,-.397;.7926,.6048,2.7921;3.0818,2.6111,.5957;1.0338,3.9509,1.1179;-.9729,1.8115,-2.0322;-2.3723,.4707,-.2735;-3.1902,1.2183,1.103;-3.442,-1.197,2.1153; 0.1445669 0.1081026 0.0785166 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= 8.16D-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= 763 763 763 763 763 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.58709724832 -3115.58709724845 -0.000000000123 -3115.58709725 2 3.106497013666e+03 -1.485146851030e+04 4.884444981617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414336960 LenY= 1413723088 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 4.4031 281.58 0.0142 0.000 124 125 0.69767 -3115.42528494 2 Singlet-A 4.5730 271.12 0.0293 0.000 122 130 -0.10854 124 126 0.66925 3 Singlet-A 4.7436 261.37 0.0084 0.000 124 126 -0.12539 124 127 0.67283 124 128 0.11897 4 Singlet-A 4.8281 256.80 0.0079 0.000 124 127 -0.14903 124 128 0.62842 124 130 -0.13229 124 131 0.19737 5 Singlet-A 4.9391 251.02 0.0383 0.000 117 127 -0.10347 118 127 0.10333 122 125 0.14684 123 125 0.64370 123 126 0.12141 6 Singlet-A 4.9994 248.00 0.0107 0.000 124 128 0.22940 124 129 -0.17645 124 130 0.51197 124 131 -0.35170 7 Singlet-A 5.1055 242.85 0.0144 0.000 120 125 -0.13594 122 125 0.62709 122 126 0.10006 123 125 -0.18283 124 131 -0.10601 8 Singlet-A 5.1816 239.28 0.0335 0.000 122 125 -0.15588 122 127 0.10023 123 126 0.61126 123 127 0.15433 123 128 0.12168 124 129 0.11871 124 131 -0.10738 9 Singlet-A 5.2380 236.70 0.0129 0.000 124 129 0.65275 124 130 0.22043 10 Singlet-A 5.3026 233.82 0.0037 0.000 120 125 0.64488 120 126 0.10138 120 127 0.17053 122 125 0.14469 PT67066.500S Thu Sep 5 15:47:02 2024 -101.58041 -101.57719 -101.56543 -101.56315 -24.72456 -24.71935 -24.71796 -19.17044 -19.16840 -19.15587 -14.32458 -10.43931 -10.29914 -10.28285 -10.25542 -10.25527 -10.25218 -10.25068 -10.24516 -10.22976 -10.22431 -10.22431 -10.20836 -10.20728 -10.20534 -10.19405 -10.19207 -10.19193 -10.17384 -9.49489 -9.49152 -9.48023 -9.47787 -7.25970 -7.25648 -7.24961 -7.24922 -7.24615 -7.24588 -7.24485 -7.24251 -7.23510 -7.23460 -7.23280 -7.23217 -1.32506 -1.24009 -1.23352 -1.09166 -1.08454 -1.06942 -0.95990 -0.93007 -0.90993 -0.88416 -0.85029 -0.84062 -0.83768 -0.81126 -0.80000 -0.78488 -0.75684 -0.74887 -0.72394 -0.70907 -0.68882 -0.66198 -0.64788 -0.62619 -0.61830 -0.60479 -0.60402 -0.59350 -0.58291 -0.57228 -0.55632 -0.54960 -0.53387 -0.52819 -0.51946 -0.50421 -0.50035 -0.48874 -0.48352 -0.48335 -0.46991 -0.46934 -0.46548 -0.45845 -0.45594 -0.44785 -0.44540 -0.44387 -0.44139 -0.43795 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0.74151 0.74582 0.74880 0.75027 0.75494 0.76371 0.76813 0.77111 0.77758 0.78112 0.79270 0.79545 0.80090 0.81161 0.81220 0.82120 0.82895 0.83387 0.84026 0.85517 0.85764 0.86276 0.87248 0.87372 0.88007 0.88620 0.89348 0.89630 0.90214 0.90967 0.91330 0.91792 0.92393 0.92643 0.92882 0.93120 0.93792 0.94482 0.94770 0.95576 0.96111 0.96619 0.96893 0.97055 0.97696 0.98246 0.99134 0.99463 1.00338 1.00374 1.01198 1.01293 1.02547 1.03303 1.03864 1.03963 1.05075 1.05776 1.06850 1.07838 1.08215 1.08860 1.09359 1.10853 1.11073 1.11482 1.11740 1.12662 1.13181 1.14710 1.15114 1.15910 1.17396 1.18244 1.18509 1.18911 1.20511 1.20744 1.21760 1.22386 1.23393 1.24588 1.25376 1.26602 1.26885 1.28129 1.28463 1.29590 1.31343 1.31783 1.32553 1.33661 1.34374 1.34818 1.35683 1.37629 1.38048 1.38947 1.40702 1.40782 1.42058 1.43247 1.43811 1.44243 1.44618 1.45941 1.46580 1.47594 1.49390 1.49731 1.50171 1.50917 1.51954 1.53266 1.53562 1.54058 1.55269 1.55993 1.56709 1.57366 1.58302 1.58429 1.59021 1.59851 1.60278 1.60471 1.61178 1.62333 1.62784 1.63226 1.64194 1.64237 1.64540 1.65830 1.66701 1.67224 1.67911 1.68264 1.69589 1.70029 1.70681 1.71124 1.72034 1.73120 1.73774 1.74093 1.74763 1.76140 1.77293 1.77837 1.78253 1.78937 1.79724 1.80917 1.81737 1.82088 1.83170 1.84276 1.84701 1.85441 1.86168 1.87336 1.88881 1.89507 1.90607 1.92287 1.92550 1.93545 1.94051 1.95048 1.96423 1.96769 1.98695 1.99120 1.99568 2.00605 2.00779 2.01726 2.02626 2.03568 2.04750 2.05287 2.06627 2.08004 2.09494 2.10629 2.11066 2.11963 2.12587 2.13068 2.15194 2.16430 2.16980 2.18132 2.19116 2.20852 2.21656 2.23728 2.24180 2.26049 2.26320 2.26854 2.28580 2.29102 2.29361 2.30462 2.30960 2.31104 2.32655 2.33527 2.33792 2.34615 2.35858 2.36662 2.37765 2.38552 2.40748 2.41952 2.44277 2.46902 2.48246 2.49346 2.50858 2.51696 2.53035 2.53693 2.54629 2.55065 2.56355 2.57270 2.57569 2.58839 2.61858 2.62296 2.63359 2.64825 2.65981 2.67763 2.68483 2.70252 2.70368 2.72350 2.73172 2.74251 2.75246 2.76851 2.77397 2.79588 2.79914 2.80374 2.80459 2.81657 2.82213 2.83283 2.84376 2.84866 2.85496 2.86230 2.86831 2.87266 2.87694 2.89355 2.91939 2.92056 2.92752 2.93498 2.95064 2.95977 2.96049 2.96888 2.98225 2.98584 2.99843 3.01913 3.04283 3.06178 3.07836 3.09535 3.10605 3.12103 3.12447 3.13169 3.14550 3.15909 3.17578 3.18551 3.19870 3.20714 3.21747 3.23267 3.25375 3.27281 3.29001 3.29524 3.33166 3.36589 3.38543 3.39688 3.42327 3.42902 3.43852 3.48443 3.51320 3.54693 3.56329 3.62746 3.70502 3.70840 3.72467 3.74229 3.74451 3.74693 3.76807 3.77911 3.78208 3.79311 3.79520 3.80772 3.84460 3.85793 3.88226 3.88762 3.90137 3.93179 3.97417 3.97495 4.00518 4.03539 4.07116 4.07339 4.09602 4.11117 4.11177 4.13558 4.15548 4.16176 4.19029 4.20447 4.23088 4.27864 4.34389 4.45509 4.51575 4.72481 4.83099 4.90577 4.93377 5.14867 5.16333 5.19450 5.22705 5.37760 5.42725 5.44650 5.73241 5.83408 5.83952 6.33404 6.36520 6.38749 6.40159 6.42298 6.46998 6.51804 6.71240 6.76558 9.74780 9.79198 9.82794 9.84801 23.49979 23.53060 23.55856 23.74177 23.85280 23.88730 23.89075 23.89412 23.92218 23.93717 23.97705 23.97791 24.00059 24.07403 24.07759 24.14117 24.14960 24.19113 25.84158 25.89508 25.92668 26.00168 26.01177 26.08132 26.24575 26.29286 26.52441 26.54641 26.84196 26.91953 35.68975 49.96621 49.98288 49.99959 66.75313 66.77964 66.83820 215.73859 215.78725 215.83002 215.85314 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 0.207124 0.001153 0.488517 0.272784 -0.116369 -0.062790 -0.074782 -0.109960 0.004447 -0.021568 -0.010121 -0.435327 -0.257508 -0.182800 -1.130231 0.332985 1.072905 0.138701 -0.934139 0.078202 -0.321184 -0.165562 -0.125084 -0.256022 -0.468572 0.676432 -0.231498 -0.454362 -0.533218 0.182689 0.200833 0.178528 0.185870 0.177030 0.191900 0.193603 0.180010 0.174677 0.190356 0.182749 0.166743 0.209563 0.203292 -0.00000 2.0666 1.9045 -0.2357 2.8202 -185.7037 -213.3699 -193.2334 5.2961 -9.7276 5.3710 11.7319 -15.9342 4.2023 5.2961 -9.7276 5.3710 73.1714 30.2689 -15.7634 22.4454 17.4346 -17.9587 -9.8015 13.5396 12.7260 31.0226 -8974.3627 -6283.4811 -2240.6806 -286.4274 -188.1825 115.4169 96.2251 -30.8500 44.7646 -2587.1872 -1843.8362 -1355.3114 62.0327 -5.3022 -23.3182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum Pyridalyl CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.5870972 RMSD=2.936e-10 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -0.4790204342 2.8217077459 -2.0769810556 0 -1.7413326382 2.4110213234 3.2229211928 0 5.3459889247 0.9025648838 -2.0146815824 0 3.1868263493 -0.7880491627 -3.0434233936 0 0.7556486178 -4.1218731244 -0.3070455597 0 0.8406857538 -3.7275142593 1.8321576552 0 -0.6350681502 -5.1085416654 1.0437259596 0 -2.044210115 3.453880499 0.3563801492 0 -3.5694957743 0.2917268972 0.1643716505 0 1.6842166354 -0.594720114 1.1163382713 0 -2.0086137432 -1.1429638422 -0.7637580973 0 -4.0839527928 2.4664704873 -0.7276411741 0 -3.4609419986 3.1330053635 0.493008218 0 -3.5622049075 1.0751387057 -1.0562488807 0 -1.126982459 2.461650607 0.5471136535 0 -0.3032864117 2.0497077679 -0.5069407043 0 -0.8757290439 1.8605998975 1.7935608512 0 -2.7185798676 -0.7427613152 0.2833606495 0 0.8158196005 0.4291465593 0.8607553211 0 0.6546006982 1.0487962642 -0.3767930679 0 0.0614077583 0.8545979246 1.9554862471 0 -2.6349116351 -1.3388070738 1.5567096689 0 -0.9777122496 -2.7965384469 0.6289906231 0 -1.7500954429 -2.3785763471 1.7256132816 0 -1.1442551814 -2.1522733614 -0.5863215436 0 -0.0113788378 -3.9221971713 0.7890892383 0 2.4176746969 -1.185982792 0.0328495447 0 3.5691824528 -0.3204052976 -0.386777386 0 3.9676590826 -0.1046389386 -1.6342842982 0 -5.1603720146 2.4160710206 -0.5265920508 0 -3.9500034569 3.093669924 -1.6139834087 0 -3.6164158197 2.5181442787 1.3780242927 0 -3.9299654407 4.1023169837 0.6621343958 0 -2.5525560665 1.1021076161 -1.4553971964 0 -4.1996139222 0.580619211 -1.7937875205 0 1.2355367495 0.7688013093 -1.2414040178 0 0.216230157 0.3902742093 2.9203330634 0 -3.242111638 -0.9608915625 2.3686862577 0 -1.6424430186 -2.8579235677 2.6918871086 0 -0.5713155116 -2.4499232271 -1.4569256096 0 1.7455302415 -1.4308192871 -0.7914679023 0 2.7994240753 -2.12092553 0.4478172238 0 4.1283562843 0.149494133 0.4156082277 Gaussian 16 5-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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.479,2.8217,-2.077;-1.7413,2.411,3.2229;5.346,.9026,-2.0147;3.1868,-.788,-3.0434;.7556,-4.1219,-.307;.8407,-3.7275,1.8322;-.6351,-5.1085,1.0437;-2.0442,3.4539,.3564;-3.5695,.2917,.1644;1.6842,-.5947,1.1163;-2.0086,-1.143,-.7638;-4.084,2.4665,-.7276;-3.4609,3.133,.493;-3.5622,1.0751,-1.0562;-1.127,2.4617,.5471;-.3033,2.0497,-.5069;-.8757,1.8606,1.7936;-2.7186,-.7428,.2834;.8158,.4291,.8608;.6546,1.0488,-.3768;.0614,.8546,1.9555;-2.6349,-1.3388,1.5567;-.9777,-2.7965,.629;-1.7501,-2.3786,1.7256;-1.1443,-2.1523,-.5863;-.0114,-3.9222,.7891;2.4177,-1.186,.0328;3.5692,-.3204,-.3868;3.9677,-.1046,-1.6343;-5.1604,2.4161,-.5266;-3.95,3.0937,-1.614;-3.6164,2.5181,1.378;-3.93,4.1023,.6621;-2.5526,1.1021,-1.4554;-4.1996,.5806,-1.7938;1.2355,.7688,-1.2414;.2162,.3903,2.9203;-3.2421,-.9609,2.3687;-1.6424,-2.8579,2.6919;-.5713,-2.4499,-1.4569;1.7455,-1.4308,-.7915;2.7994,-2.1209,.4478;4.1284,.1495,.4156; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Pyridalyl CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 3745.0086718588 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 -0.0666479405 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.463612 0.000000 6.133329 8.940808 0.000000 5.234767 8.589987 2.928902 0.000000 7.271203 7.834175 7.016568 4.951037 0.000000 7.740497 6.803136 7.518880 6.157607 2.176911 0.000000 8.523615 7.906740 9.014450 7.069535 2.175360 2.169496 0.000000 2.961538 3.065346 8.169834 7.544294 8.103788 7.878640 8.704780 0.000000 4.579902 4.145879 9.198221 7.556703 6.197497 6.195604 6.208625 3.516046 0.000000 5.152559 5.020614 5.045168 4.427056 3.915235 3.322400 5.075327 5.556066 5.412349 0.000000 4.447789 5.347510 7.735579 5.684667 4.089454 4.640818 4.569402 4.731485 2.314328 4.179992 0.000000 3.865546 4.593244 9.645003 8.295720 8.185653 8.316855 8.509604 2.512097 2.406213 6.785494 4.163695 0.000000 3.948874 3.306167 9.424723 8.489631 8.429293 8.207561 8.729946 1.459026 2.862280 6.384131 4.687497 1.523941 0.000000 3.687604 4.838538 8.961266 7.278032 6.798095 7.126978 7.156530 3.155668 1.450414 5.918911 2.723816 1.521844 2.577842 0.000000 2.726787 2.745894 7.133926 6.485480 6.900483 6.620334 7.602395 1.364627 3.289518 4.191451 3.935594 3.220046 2.429200 3.228544 0.000000 1.758378 4.013776 5.958484 5.164058 6.264959 6.336904 7.331792 2.397465 3.769520 3.684861 3.628670 3.809966 3.484856 3.445588 1.399715 0.000000 4.007768 1.759348 7.357331 6.849534 6.547055 5.845904 7.013494 2.443231 3.517385 3.611170 4.104230 4.125074 3.161294 3.994436 1.406421 2.378184 0.000000 4.826208 4.420676 8.545488 6.778154 4.882340 4.896519 4.896858 4.251107 1.344761 4.483345 1.326903 3.631189 3.951787 2.410605 3.587618 3.775725 3.529064 0.000000 4.003905 4.005831 5.386529 4.727140 4.698847 4.268732 5.727525 4.193230 4.442390 1.366652 3.617734 5.539085 5.073143 4.822791 2.829121 2.397751 2.404272 3.768121 0.000000 2.705356 4.533663 4.971236 4.110606 5.172127 5.265666 6.449336 3.688571 4.325391 2.447590 3.470773 4.958506 4.694483 4.271277 2.454343 1.391514 2.776935 3.876058 1.393371 0.000000 4.519112 2.697910 6.609942 6.120100 5.510561 4.649542 6.072513 3.707700 4.087588 2.331995 3.958476 5.194355 4.442627 4.716965 2.445077 2.761311 1.384372 3.616060 1.395916 2.414357 0.000000 5.929710 4.199519 9.026259 7.440241 4.766019 4.226295 4.298072 4.975899 2.338951 4.404823 2.411467 4.668845 4.670213 3.676215 4.211486 4.601865 3.658829 1.408435 3.939233 4.501108 3.498598 0.000000 6.255851 5.867731 7.788553 5.904578 2.374282 2.370843 2.373767 6.346611 4.058398 3.488750 2.395165 6.260067 6.429962 4.950709 5.260945 5.023076 4.801621 2.714421 3.698042 4.296818 4.021213 2.394150 0.000000 6.566453 5.018192 8.666609 7.046040 3.667361 2.922864 3.026709 5.998238 3.588623 3.917634 2.791154 5.910992 5.901173 4.790683 5.020451 5.165971 4.328943 2.386199 3.900668 4.685036 3.713193 1.375699 1.404937 0.000000 5.234987 5.974152 7.314063 5.163015 2.750809 3.502915 3.414066 5.755655 3.523985 3.650380 1.340636 5.476732 5.870789 4.059988 4.751133 4.286044 4.673232 2.285075 3.549599 3.677857 4.117728 2.734295 1.385568 2.400687 0.000000 7.342568 7.001852 7.735687 5.894027 1.352669 1.360848 1.364273 7.663300 5.550462 3.748898 3.758247 7.726668 7.858946 6.402109 6.485109 6.117888 5.932690 4.206366 4.429852 5.149134 4.917677 3.761126 1.492159 2.506587 2.511532 0.000000 5.376226 6.357070 4.138773 3.195841 3.390769 3.490528 5.072236 6.445263 6.168236 1.435792 4.497606 7.495994 7.309141 6.485196 5.112171 4.262006 4.819572 5.161425 2.420746 2.875843 3.662307 5.279596 3.804987 4.653820 3.742250 3.736184 0.000000 5.396074 6.977979 2.702364 2.724455 4.730062 4.896607 6.530568 6.804976 7.186042 2.426459 5.650710 8.151892 7.881797 7.297426 5.537685 4.541794 5.409981 6.337462 3.114350 3.220186 4.378506 6.580659 5.276104 6.082185 5.060835 5.213059 1.500427 0.000000 5.341577 7.906553 1.748987 1.749978 5.311944 5.909265 7.307248 7.264185 7.758929 3.608353 6.127950 8.500651 8.378056 7.643615 6.107349 4.914579 6.250656 6.985009 4.055150 3.726668 5.391232 7.436367 6.068396 7.010879 5.605595 6.023224 2.520137 1.327257 0.000000 4.948060 5.074318 10.718616 9.288517 8.819989 8.906180 8.919869 3.401052 2.742473 7.655879 4.759890 1.096193 2.107520 2.152388 4.174105 4.870923 4.904062 4.073892 6.448835 5.975432 5.988814 4.981687 6.782427 6.300084 6.082971 8.271444 8.409195 9.149479 9.534249 0.000000 3.512272 5.360959 9.559130 8.248962 8.712939 9.019709 9.237342 2.764802 3.340392 7.266589 4.737187 1.094040 2.163364 2.129771 3.610988 3.951449 4.752156 4.453597 5.994755 5.187921 5.817730 5.606212 6.968501 6.777756 6.037237 8.397018 7.846962 8.348659 8.539261 1.762541 0.000000 4.676800 2.632690 9.718295 8.761519 8.126761 7.686367 8.195519 2.095517 2.536156 6.152651 4.536075 2.157565 1.088797 2.830352 2.625049 3.840489 2.848929 3.554983 4.927087 4.845611 4.077651 3.983887 5.980774 5.251842 5.637644 7.404130 7.206962 7.924942 8.571534 2.453932 3.065065 0.000000 4.588217 3.769380 10.170894 9.396572 9.514809 9.243069 9.789886 2.017431 3.859832 7.333996 5.765217 2.152018 1.090024 3.500271 3.249881 4.328134 3.953958 5.008563 6.004507 5.605498 5.305799 5.664209 7.504072 6.919884 6.959793 8.931084 8.285810 8.769145 9.238208 2.402165 2.489675 1.766470 0.000000 2.764587 4.925241 7.920835 6.247802 6.289110 6.756283 6.963802 3.011941 2.077146 5.238634 2.411345 2.176302 2.957363 1.086019 2.809033 2.618536 3.734004 2.540548 4.142873 3.384093 4.304439 3.877839 4.693000 4.783088 3.650972 6.061266 5.670399 6.375043 6.633358 3.064292 2.438100 3.341442 3.922047 0.000000 4.352642 5.878851 9.553585 7.615402 6.991313 7.557256 7.288623 4.186241 2.077233 6.668562 2.971899 2.169442 3.505673 1.093070 4.296413 4.358390 5.055258 2.873907 5.676629 5.078431 5.682290 4.166332 5.258869 5.209910 4.273394 6.669927 7.088441 7.946428 8.197522 2.428523 2.531809 3.762248 4.301932 1.760471 0.000000 2.802199 5.611492 4.184694 3.078732 5.002201 5.460727 6.577548 4.529824 5.029129 2.760336 3.795722 5.607406 5.536656 4.811076 3.412628 2.132636 3.854929 4.499419 2.170392 1.078627 3.406765 5.220328 4.594398 5.255776 3.824293 5.261480 2.615789 2.713422 2.895124 6.643200 5.695055 5.784726 6.435697 3.808744 5.466388 0.000000 5.600749 2.829670 7.136612 6.766039 5.573726 4.304678 5.872252 4.590112 4.683669 2.525786 4.568728 6.009150 5.189998 5.528003 3.424469 3.843153 2.150313 4.104936 2.145432 3.390702 1.081895 3.602527 4.102624 3.600045 4.540055 4.815747 3.958346 4.762807 5.921376 6.700224 6.725019 4.647120 6.005802 5.226844 6.462108 4.301433 0.000000 6.458072 3.788384 9.820481 8.405477 5.756165 4.960978 5.074958 4.997455 2.556411 5.096191 3.371480 4.694971 4.508442 3.997257 4.416525 5.096041 3.727110 2.161076 4.546743 5.173091 3.792094 1.082043 3.394649 2.156267 3.814769 4.658550 6.126988 7.375400 8.290822 4.844196 5.727324 3.636648 5.387165 4.399439 4.540843 6.006157 3.753677 0.000000 7.506921 5.296561 9.226659 7.778175 4.042525 2.767897 2.965893 6.742023 4.474613 4.321008 3.875132 6.782574 6.635754 5.762203 5.758787 6.009217 4.864083 3.381269 4.494544 5.473177 4.150688 2.140406 2.168220 1.083996 3.390101 2.722809 5.133266 6.563400 7.600630 7.109814 7.699794 5.875790 7.602474 5.806042 6.203545 6.075087 3.749352 2.502425 0.000000 5.308774 6.848262 6.823838 4.404819 2.424557 3.800534 3.650421 6.349204 4.374281 3.892415 2.062632 6.086165 6.581890 4.640261 5.333713 4.606625 5.407304 3.248652 3.947763 3.861424 4.792155 3.817723 2.153218 3.394579 1.083885 2.743301 3.570860 4.777425 5.112153 6.752989 6.493968 6.480067 7.661775 4.067215 4.739432 3.697479 5.277058 4.897517 4.304233 0.000000 4.968416 6.559975 4.461416 2.749871 2.907972 3.602355 4.749824 6.288082 5.668359 2.083878 3.765266 7.012547 7.041713 5.875541 5.019408 4.048787 4.938301 4.642947 2.655876 2.740543 3.950336 4.970983 3.361390 4.410594 2.985539 3.433927 1.091431 2.173132 2.721571 7.909501 7.320290 7.003676 8.058524 5.032898 6.355727 2.302361 4.408243 5.923173 5.064460 2.617094 0.000000 6.446117 6.989865 4.657294 3.757047 2.958146 2.886898 4.590936 7.385636 6.816478 2.004972 5.053865 8.355045 8.173005 7.276494 6.035440 5.285126 5.583039 5.689881 3.257004 3.915021 4.315500 5.601192 3.841359 4.732576 4.077135 3.355840 1.091810 2.128603 3.124953 9.213694 8.774839 7.971779 9.168389 6.530992 7.830049 3.694555 4.369479 6.444810 5.030825 3.885636 1.767135 0.000000 5.880616 6.888306 2.820648 3.705451 5.490170 5.276986 7.122618 7.001646 7.703264 2.649282 6.381517 8.609147 8.155046 7.884663 5.742991 4.909314 5.465117 6.906095 3.353992 3.674727 4.405504 7.018472 5.898862 6.531726 5.839728 5.818554 2.203732 1.085036 2.071827 9.607580 8.834439 8.155872 8.978983 7.003051 8.626841 3.390816 4.651489 7.705275 6.894065 5.687730 3.103592 2.630951 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:.8717,-3.1244,-1.3859;3.3875,-.5204,2.7057;-4.9229,-3.078,.6238;-4.0376,-1.3138,-1.5401;-2.4471,3.3221,-.8393;-1.7224,3.7031,1.1778;-1.2331,5.0794,-.4263;3.2089,-2.3742,.271;3.2067,.8119,-1.2161;-1.4133,.4191,1.5758;1.0027,1.3091,-1.7171;4.2557,-1.2896,-1.7386;4.3484,-1.6311,-.2563;3.1485,-.3187,-2.1227;2.0745,-1.689,.5962;.8806,-1.9332,-.0924;1.9895,-.7862,1.6712;2.0913,1.5285,-.9908;-.3278,-.3312,1.2201;-.3107,-1.2735,.1937;.8236,-.1047,1.9759;2.1615,2.4848,.0408;-.1351,2.9748,-.4256;1.0296,3.2139,.323;-.0968,2.0201,-1.429;-1.3746,3.7537,-.1369;-2.6096,.3501,.7849;-3.3861,-.901,1.0729;-4.0184,-1.6492,.1774;5.228,-.8627,-2.0106;4.1254,-2.1997,-2.3317;4.502,-.7262,.3295;5.1933,-2.2981,-.0848;2.1654,-.7756,-2.0586;3.2818,.0446,-3.1449;-1.1848,-1.498,-.397;.7926,.6048,2.7921;3.0818,2.6111,.5957;1.0338,3.9509,1.1179;-.9729,1.8115,-2.0322;-2.3723,.4707,-.2735;-3.1902,1.2183,1.103;-3.442,-1.197,2.1153; 0.1445669 0.1081026 0.0785166 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= 1.59D-06 NBF= 1289 NBsUse= 1283 1.00D-06 EigRej= 7.63D-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= 1410 1410 1410 1410 1410 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.59086651065 -3115.64269162863 -0.051825117976 -3115.69411080682 -0.051419178185 -3115.69538816250 -0.001277355683 -3115.69553044394 -0.000142281443 -3115.69553881597 -0.000008372028 -3115.69554026635 -0.000001450383 -3115.69554028935 -0.000000022998 -3115.69554029617 -0.000000006820 -3115.69554029666 -0.000000000491 -3115.69554029671 -0.000000000045 -3115.69554029653 0.000000000175 -3115.69554030 12 3.106031014899e+03 -1.485189993718e+04 4.885233964217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411272244 LenY= 1409130412 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.25113 0.25214 0.25345 0.25548 0.25882 0.26063 0.26182 0.26600 0.26826 0.27122 0.27529 0.27926 0.27989 0.28255 0.28358 0.28496 0.28800 0.29375 0.29477 0.29722 0.29964 0.30289 0.30479 0.30685 0.31267 0.31593 0.31736 0.31997 0.32244 0.32311 0.32520 0.32787 0.33082 0.33332 0.33355 0.33593 0.34183 0.34382 0.34736 0.34870 0.35135 0.35381 0.35747 0.35827 0.36217 0.36466 0.36613 0.36721 0.37127 0.37526 0.37713 0.37946 0.38281 0.38495 0.38989 0.39075 0.39500 0.39930 0.40113 0.40328 0.40676 0.40785 0.41392 0.41628 0.41736 0.41916 0.42517 0.42741 0.42917 0.43282 0.43637 0.44015 0.44331 0.44665 0.44818 0.45344 0.45506 0.45857 0.46072 0.46554 0.46892 0.47550 0.48036 0.48245 0.48443 0.48630 0.49210 0.49577 0.49969 0.50332 0.50450 0.50612 0.50967 0.51517 0.51719 0.52286 0.52334 0.53015 0.53360 0.53564 0.53681 0.54360 0.54597 0.54635 0.55055 0.55324 0.55498 0.55953 0.56156 0.56740 0.56866 0.57430 0.57766 0.58147 0.58268 0.58563 0.58751 0.59087 0.59286 0.59761 0.59983 0.60203 0.60441 0.60950 0.61129 0.61437 0.61627 0.62084 0.62436 0.62827 0.63201 0.63526 0.64155 0.64588 0.64712 0.64937 0.65301 0.65747 0.66135 0.66333 0.66805 0.66950 0.67384 0.67665 0.68172 0.68907 0.69022 0.69276 0.69365 0.70115 0.70750 0.70866 0.71211 0.71285 0.71775 0.71898 0.72474 0.72832 0.73132 0.73797 0.74310 0.74658 0.74798 0.75465 0.76093 0.76241 0.76767 0.76804 0.77283 0.77883 0.78034 0.78298 0.78623 0.79429 0.79768 0.80131 0.80478 0.80688 0.81207 0.81777 0.82283 0.82873 0.83203 0.83410 0.83974 0.84745 0.85150 0.85888 0.86613 0.86696 0.87445 0.87675 0.88098 0.88321 0.88878 0.89070 0.89520 0.90115 0.90780 0.91457 0.92213 0.92841 0.93381 0.94069 0.94373 0.94834 0.95267 0.96195 0.96284 0.96930 0.97775 0.98021 0.98619 0.98811 0.99409 0.99823 1.00781 1.01197 1.01866 1.02455 1.02593 1.03640 1.04079 1.04180 1.04936 1.05476 1.05873 1.06451 1.06827 1.08517 1.08984 1.09654 1.09702 1.10008 1.10124 1.10376 1.10804 1.12138 1.12199 1.12591 1.13121 1.13456 1.13741 1.14352 1.14664 1.15369 1.15755 1.15963 1.16110 1.16923 1.16982 1.17397 1.17548 1.18012 1.18312 1.18396 1.18895 1.19109 1.19575 1.19881 1.20085 1.20467 1.20825 1.21273 1.21567 1.21665 1.22201 1.22956 1.23213 1.23807 1.24244 1.24456 1.24659 1.25095 1.25447 1.25833 1.26324 1.26729 1.27061 1.27218 1.27765 1.28002 1.28325 1.28777 1.28998 1.29281 1.30027 1.30456 1.30543 1.31217 1.31954 1.32242 1.32582 1.32984 1.33402 1.33772 1.33887 1.34247 1.34693 1.34993 1.35531 1.35672 1.35837 1.36060 1.36368 1.36490 1.37302 1.37532 1.38351 1.38498 1.38709 1.39281 1.39555 1.39678 1.40361 1.40932 1.41133 1.41357 1.41692 1.42281 1.42727 1.43113 1.43692 1.44188 1.44503 1.44899 1.45163 1.45480 1.45761 1.46480 1.46962 1.47267 1.47584 1.47893 1.48123 1.48338 1.48547 1.49192 1.50136 1.50453 1.51197 1.51450 1.51653 1.52186 1.52642 1.53116 1.53782 1.54530 1.54833 1.55209 1.55402 1.56334 1.56708 1.57475 1.58225 1.58363 1.58788 1.59284 1.59713 1.60040 1.60616 1.60970 1.61360 1.62317 1.62440 1.62791 1.63475 1.64090 1.64609 1.65824 1.66570 1.67126 1.67411 1.67662 1.68688 1.69072 1.69519 1.70136 1.70643 1.71064 1.71778 1.71968 1.72816 1.73169 1.73341 1.74408 1.74912 1.75773 1.76232 1.77693 1.79124 1.79328 1.79948 1.80584 1.81239 1.81601 1.82865 1.83306 1.84232 1.84532 1.85252 1.86275 1.86789 1.87381 1.88444 1.88722 1.89259 1.89963 1.90572 1.91385 1.91697 1.92459 1.93181 1.93898 1.94052 1.95054 1.95528 1.96930 1.97413 1.98332 1.99234 1.99708 2.00523 2.01211 2.02463 2.02756 2.04059 2.04557 2.04915 2.05234 2.05847 2.06453 2.06893 2.07126 2.07493 2.08284 2.09264 2.09575 2.09897 2.10274 2.11141 2.11941 2.12494 2.12583 2.13086 2.13929 2.14480 2.14982 2.15559 2.15868 2.16259 2.16600 2.17351 2.18940 2.19220 2.19636 2.20203 2.20460 2.21566 2.22337 2.22969 2.23437 2.24024 2.24742 2.24977 2.25862 2.26507 2.26704 2.27132 2.28402 2.28528 2.29421 2.30017 2.30637 2.31479 2.32153 2.32789 2.33180 2.34081 2.34669 2.35147 2.35902 2.36348 2.37921 2.38640 2.38953 2.39931 2.41369 2.41485 2.41991 2.42223 2.43359 2.43625 2.45203 2.45362 2.46527 2.47881 2.48439 2.49183 2.50215 2.51773 2.52036 2.53153 2.54286 2.54947 2.56443 2.57251 2.58015 2.58309 2.61166 2.62355 2.63285 2.63484 2.65010 2.65679 2.67208 2.67972 2.69615 2.71046 2.71392 2.72404 2.74039 2.75273 2.75497 2.76565 2.77317 2.77930 2.79302 2.79993 2.80822 2.81340 2.82190 2.82843 2.84339 2.85094 2.86399 2.86646 2.87647 2.88216 2.89083 2.89463 2.89912 2.90913 2.91485 2.92186 2.92667 2.93559 2.93928 2.94468 2.95368 2.96311 2.96541 2.97397 2.98114 2.98571 2.98985 2.99816 3.00249 3.01004 3.02417 3.03170 3.03904 3.04481 3.05042 3.05644 3.06815 3.07679 3.08035 3.08184 3.09391 3.10301 3.10649 3.11208 3.11742 3.12730 3.13715 3.14137 3.14694 3.16317 3.16505 3.17093 3.18049 3.18702 3.19266 3.19740 3.20021 3.20663 3.21513 3.22607 3.23986 3.24521 3.24861 3.25241 3.25699 3.26319 3.27734 3.28218 3.28450 3.29102 3.29561 3.30365 3.30569 3.31738 3.32133 3.32605 3.32784 3.33483 3.34724 3.35440 3.35802 3.36256 3.37242 3.38371 3.39057 3.39699 3.40120 3.40702 3.41658 3.42192 3.43176 3.43616 3.43854 3.44410 3.44840 3.45873 3.46686 3.48385 3.48474 3.49172 3.49699 3.51015 3.51404 3.52346 3.53277 3.53679 3.54512 3.55397 3.56459 3.57125 3.57708 3.58715 3.59096 3.59766 3.60128 3.60540 3.62065 3.63756 3.64544 3.65368 3.66037 3.66708 3.68063 3.68363 3.69831 3.70553 3.71235 3.71670 3.72522 3.73273 3.74708 3.76303 3.77023 3.77596 3.78199 3.80658 3.80899 3.82972 3.83468 3.84586 3.85375 3.85616 3.87004 3.87724 3.88463 3.89557 3.89888 3.92537 3.93942 3.94260 3.95958 3.97437 3.97832 4.00308 4.03687 4.03850 4.04964 4.06636 4.08913 4.09297 4.11183 4.12426 4.14077 4.14448 4.16534 4.17355 4.18230 4.18864 4.19912 4.21136 4.21843 4.21955 4.23681 4.24554 4.26021 4.26906 4.27921 4.29952 4.30851 4.31870 4.32049 4.33374 4.34369 4.35061 4.35462 4.37175 4.37481 4.38605 4.40206 4.40459 4.41105 4.42726 4.43814 4.44210 4.45618 4.46026 4.47402 4.48358 4.49217 4.50055 4.50620 4.51306 4.52151 4.52835 4.54094 4.54215 4.56191 4.57145 4.58109 4.58554 4.59852 4.61340 4.62441 4.63882 4.64693 4.65387 4.65500 4.66615 4.67197 4.69097 4.69314 4.70244 4.70339 4.71206 4.72485 4.72622 4.73280 4.74135 4.74691 4.75534 4.76301 4.77596 4.78303 4.78797 4.79684 4.81516 4.82642 4.84967 4.86361 4.89175 4.90260 4.90899 4.93578 4.94258 4.95908 4.98013 4.98785 5.01883 5.04455 5.06875 5.10842 5.14582 5.16237 5.17006 5.17682 5.18409 5.19613 5.20189 5.20886 5.21456 5.22074 5.23171 5.23542 5.23805 5.25108 5.25365 5.25656 5.26322 5.27190 5.28070 5.30072 5.31211 5.31665 5.32115 5.33604 5.35762 5.36330 5.39242 5.42962 5.43547 5.48234 5.49498 5.50527 5.51797 5.52322 5.54813 5.55612 5.58042 5.60312 5.62794 5.64712 5.66528 5.67052 5.70328 5.71568 5.74049 5.75114 5.76647 5.78745 5.79770 5.80418 5.83124 5.84058 5.84894 5.87110 5.88051 5.92179 5.93079 5.95664 5.96170 5.96502 5.98920 6.00255 6.02625 6.02795 6.04104 6.06305 6.13279 6.14921 6.32785 6.39189 6.40529 6.41094 6.45266 6.50525 6.52519 6.53603 6.54069 6.54890 6.55775 6.56800 6.59379 6.59758 6.60258 6.61451 6.62986 6.63603 6.65015 6.66251 6.71627 6.72575 6.75575 6.75721 6.79247 6.80445 6.84005 6.84735 6.86992 6.88102 6.89356 6.90109 6.98813 7.01982 7.05808 7.10022 7.12335 7.14375 7.16090 7.17330 7.17843 7.19407 7.21163 7.21733 7.22610 7.23101 7.23515 7.25191 7.25761 7.29821 7.31040 7.32081 7.32866 7.33289 7.34981 7.36386 7.37536 7.38022 7.39081 7.40050 7.41338 7.41867 7.43209 7.43533 7.44440 7.45278 7.45885 7.47205 7.49253 7.51352 7.51924 7.54016 7.54543 7.55836 7.56517 7.56934 7.58363 7.61834 7.62196 7.63304 7.64087 7.64732 7.66575 7.69340 7.70419 7.71852 7.75863 7.78235 7.79202 7.80611 7.82954 7.85631 7.87788 7.91434 7.93981 7.95744 7.96716 7.98068 7.99336 8.00665 8.01441 8.02953 8.08089 8.10618 8.10873 8.11284 8.12757 8.15884 8.18130 8.20818 8.26200 8.26961 8.28298 8.30684 8.33285 8.34096 8.34792 8.40002 8.41346 8.45150 8.45850 8.48219 8.49813 8.56981 8.65032 8.68433 8.79135 9.00966 9.10995 9.14111 9.33538 10.00690 10.03860 10.10597 10.14923 10.44232 10.57560 10.72541 11.20090 11.51695 14.46577 14.48021 14.49352 14.50828 14.51056 14.53606 14.59486 14.60383 14.67237 14.98083 15.05344 15.06800 15.08189 15.10937 15.14299 19.29163 19.29597 19.32609 19.35896 19.36249 19.36741 19.37853 19.39157 19.41007 19.44894 19.46166 19.47312 19.62733 19.84769 19.86450 23.91502 24.13624 24.25986 24.31721 24.42930 24.46240 24.48108 24.54861 24.89000 24.94368 24.97609 25.21853 25.31690 25.40649 25.44291 25.70360 25.72180 25.76599 25.96384 26.08608 26.29704 26.37503 26.52247 26.65015 27.04183 27.38483 27.70522 28.20243 28.43421 28.51748 36.35585 50.29441 50.30831 50.32214 66.99060 67.03872 67.06157 216.02922 216.05609 216.13731 216.17585 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 -0.928566 -1.012469 -0.444088 -0.364033 -0.502987 -0.442694 -0.463414 -0.823290 -0.631029 -0.642440 -1.051727 -0.132112 -0.207138 -0.068612 0.067008 0.846143 1.327493 1.301045 1.016832 -0.581808 -0.355467 -0.408676 -0.236229 0.131891 -0.126633 1.614881 0.535158 -0.067823 0.101348 0.159389 0.163760 0.203340 0.150326 0.246290 0.151371 0.230452 0.156798 0.159064 0.165411 0.197869 0.216817 0.181005 0.167544 -0.00000 2.0275 1.8393 -0.1439 2.7413 -184.6672 -211.7280 -192.4629 4.9191 -9.6559 5.1070 11.6188 -15.4420 3.8231 4.9191 -9.6559 5.1070 68.8769 31.3607 -14.6412 22.6556 16.9042 -18.6703 -11.3058 14.0404 13.1873 29.4923 -8937.4453 -6234.6669 -2235.8930 -281.3879 -184.7483 104.4563 90.6323 -29.5657 43.1163 -2572.7863 -1838.2336 -1349.7194 59.4718 -3.7225 -24.1426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Pyridalyl CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.6955403 RMSD=3.707e-09 Dipole=-0.9230536,-0.3369235,0.4445427 Quadrupole=12.0020974,-12.9175585,0.9154611,-4.7213631,2.7324626,-0.9740175 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -0.4790204342 2.8217077459 -2.0769810556 0 -1.7413326382 2.4110213234 3.2229211928 0 5.3459889247 0.9025648838 -2.0146815824 0 3.1868263493 -0.7880491627 -3.0434233936 0 0.7556486178 -4.1218731244 -0.3070455597 0 0.8406857538 -3.7275142593 1.8321576552 0 -0.6350681502 -5.1085416654 1.0437259596 0 -2.044210115 3.453880499 0.3563801492 0 -3.5694957743 0.2917268972 0.1643716505 0 1.6842166354 -0.594720114 1.1163382713 0 -2.0086137432 -1.1429638422 -0.7637580973 0 -4.0839527928 2.4664704873 -0.7276411741 0 -3.4609419986 3.1330053635 0.493008218 0 -3.5622049075 1.0751387057 -1.0562488807 0 -1.126982459 2.461650607 0.5471136535 0 -0.3032864117 2.0497077679 -0.5069407043 0 -0.8757290439 1.8605998975 1.7935608512 0 -2.7185798676 -0.7427613152 0.2833606495 0 0.8158196005 0.4291465593 0.8607553211 0 0.6546006982 1.0487962642 -0.3767930679 0 0.0614077583 0.8545979246 1.9554862471 0 -2.6349116351 -1.3388070738 1.5567096689 0 -0.9777122496 -2.7965384469 0.6289906231 0 -1.7500954429 -2.3785763471 1.7256132816 0 -1.1442551814 -2.1522733614 -0.5863215436 0 -0.0113788378 -3.9221971713 0.7890892383 0 2.4176746969 -1.185982792 0.0328495447 0 3.5691824528 -0.3204052976 -0.386777386 0 3.9676590826 -0.1046389386 -1.6342842982 0 -5.1603720146 2.4160710206 -0.5265920508 0 -3.9500034569 3.093669924 -1.6139834087 0 -3.6164158197 2.5181442787 1.3780242927 0 -3.9299654407 4.1023169837 0.6621343958 0 -2.5525560665 1.1021076161 -1.4553971964 0 -4.1996139222 0.580619211 -1.7937875205 0 1.2355367495 0.7688013093 -1.2414040178 0 0.216230157 0.3902742093 2.9203330634 0 -3.242111638 -0.9608915625 2.3686862577 0 -1.6424430186 -2.8579235677 2.6918871086 0 -0.5713155116 -2.4499232271 -1.4569256096 0 1.7455302415 -1.4308192871 -0.7914679023 0 2.7994240753 -2.12092553 0.4478172238 0 4.1283562843 0.149494133 0.4156082277