Gaussian 16 GINC-FUENLABRADA MLEIFERM Optimization CONF2 octanol EM64L-G16RevC.01 9-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 79 79 494 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C12H10Cl2F3NO)] C1[X(C12H10Cl2F3NO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 302.0357096 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4954,1.4014,-.7358;3.4236,1.272,-.661;2.8688,.1277,-.1018;3.7816,-.9375,.4236;1.495,-.0196,-.01;.6467,.9776,-.4918;1.1997,2.1196,-1.0695;.5781,2.8982,-1.481;2.5772,2.2561,-1.1403;4.7326,-1.2514,-.4662;3.1391,-2.0698,.7246;4.4157,-.5454,1.5382;2.9944,3.1468,-1.5903;1.0783,-.9089,.4403;-3.8439,1.5925,-.529;-3.0127,1.0826,-.0479;-3.2753,1.1989,1.7338;-2.7817,-.3402,-.5179;-1.3013,-.5575,-.2293;-1.1393,-.928,.7872;-.8423,-1.2549,-.9281;-.7388,.7777,-.4003;-1.6766,1.7591,-.3083;-1.5022,2.9553,-.3734;-3.7067,-1.3826,.0614;-2.9212,-.3122,-1.6033;-3.5811,-1.4972,1.1353;-3.3567,-2.9856,-.6764;-4.7478,-1.1484,-.152; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4734584/Gau-16596.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4734584/" chk=/home/mleiferm/archivo/herbicides/group12/flurochloridone/gaussian/octanol/ #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 CONF2 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 1 12 35 12 12 1 1 14 12 16 12 1 1 35 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 3 0 0 1 1 2 0 0 0 1 1 3 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 16 16 16 18 18 18 19 19 19 22 23 25 25 25 2 3 9 4 5 10 11 12 6 14 7 22 8 9 13 16 17 18 23 19 25 26 20 21 22 23 24 27 28 29 1.0821 1.3892 1.3837 1.498 1.3848 1.3397 1.3362 1.341 1.3951 1.0803 1.3942 1.4028 1.0779 1.3861 1.0817 1.0874 1.8046 1.5161 1.52 1.5239 1.5092 1.0947 1.0939 1.0887 1.4589 1.3605 1.2106 1.0872 1.799 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 15 15 15 17 17 18 16 16 16 19 19 25 18 18 18 20 20 21 6 6 19 16 16 22 18 18 18 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 25 25 25 25 25 25 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 22 22 8 9 9 7 13 13 17 18 23 18 23 23 19 25 26 25 26 26 20 21 22 21 22 22 19 23 23 22 24 24 27 28 29 28 29 29 121.4591 119.792 118.7463 118.9175 120.7011 120.373 111.4839 112.8649 111.8204 107.007 106.5547 106.7316 120.2843 119.8563 119.8589 119.1746 118.4338 122.378 121.4071 119.7352 118.8494 121.3496 119.5953 119.0515 107.1798 114.7899 112.795 112.8723 105.5699 103.335 102.8921 115.8406 105.3083 115.0988 108.3712 108.6711 111.6019 112.2933 102.8144 108.4851 111.2126 110.3896 121.2547 125.62 112.7346 107.2453 125.1435 127.5709 112.4044 109.8054 111.2502 106.779 109.0746 107.3035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 22 22 5 5 7 7 6 6 8 8 15 15 15 17 17 17 23 23 23 15 15 17 17 18 18 16 16 16 25 25 25 26 26 26 16 16 16 19 19 19 26 26 26 18 18 20 20 21 21 6 6 19 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 23 23 23 23 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 22 7 22 8 9 8 9 19 23 19 23 2 13 2 13 19 25 26 19 25 26 19 25 26 22 24 22 24 22 24 20 21 22 20 21 22 20 21 22 27 28 29 27 28 29 27 28 29 6 23 6 23 6 23 16 24 16 24 0.8364 179.7906 -179.7447 -0.7905 179.5399 0.2361 0.1111 -179.1928 -48.9419 -169.4132 70.2294 132.1003 11.6291 -108.7283 0.6353 -179.123 179.5743 -0.1841 0.2046 178.8951 179.963 -1.3466 178.0679 -0.8715 -0.5685 -179.508 -19.792 152.4993 158.8541 -28.8546 0.7214 -179.9711 -178.2452 1.0623 154.6528 -78.8815 41.2078 -82.121 44.3447 164.4341 31.4187 157.8844 -82.0262 -144.9006 37.2652 98.3749 -79.4593 -20.3571 161.8087 88.116 -149.8177 -31.1701 -38.8237 83.2426 -158.1098 -160.698 -38.6317 80.0159 -64.6826 176.6091 57.973 55.357 -63.3512 178.0127 177.0692 58.361 -60.2751 -166.853 19.9367 73.5903 -99.62 -46.8804 139.9093 -172.6881 5.0775 0.1698 177.9354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 513 A 494 A 798 513 1714.5131152817 29 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= 494 RedAO= T EigKep= 1.71D-06 NBF= 494 NBsUse= 492 1.00D-06 EigRej= 9.76D-07 NBFU= 492 Berny optimization. local minimum Step number 22 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00504 0.00642 0.00702 0.00887 0.01420 0.01716 0.02090 0.02171 0.02199 0.02238 0.02274 0.02308 0.02325 0.02475 0.02701 0.03101 0.03862 0.04095 0.04679 0.05397 0.05652 0.05834 0.06000 0.07208 0.08317 0.08391 0.09774 0.11211 0.12201 0.12720 0.15049 0.15291 0.15787 0.15863 0.15992 0.16096 0.16127 0.17616 0.21077 0.21575 0.21955 0.22488 0.23150 0.23724 0.24088 0.24511 0.24976 0.25163 0.25390 0.26109 0.27589 0.28488 0.29420 0.29924 0.31913 0.34215 0.34328 0.34836 0.34983 0.35014 0.35112 0.35184 0.35735 0.35790 0.35871 0.36179 0.38228 0.40439 0.42814 0.44785 0.46150 0.46342 0.47584 0.48034 0.48127 0.52712 0.54124 0.57546 0.57735 0.97270 -1.04715315e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.04577 2.63360 2.63096 2.83689 2.63232 2.55868 2.56157 2.57675 2.64203 2.04319 2.64898 2.67583 2.04017 2.62887 2.04779 2.05149 3.48276 2.88592 2.88864 2.89846 2.86316 2.07015 2.06785 2.05772 2.78585 2.58588 2.30755 2.05432 3.46092 2.05672 2.10519 2.10618 2.07175 2.08922 2.11642 2.07634 1.96558 1.96819 1.95525 1.86352 1.85211 1.85067 2.08722 2.08909 2.10686 2.08668 2.07633 2.11994 2.09608 2.09297 2.09410 2.11119 2.08998 2.08196 1.84066 2.00996 1.96028 1.98293 1.85754 1.80975 1.79759 2.01732 1.83000 2.01717 1.88999 1.89901 1.94587 1.96666 1.79414 1.90310 1.93154 1.92078 2.12266 2.18851 1.96686 1.87384 2.18150 2.22764 1.96411 1.92616 1.94647 1.84742 1.91949 1.85448 0.05004 3.13820 -3.10301 -0.01485 3.13565 0.00530 0.00552 -3.12482 -0.53355 -2.64407 1.55279 2.66025 0.54973 -1.53659 0.00934 -3.12741 3.09788 -0.03886 0.00558 3.12417 -3.14091 -0.02232 3.11803 -0.01470 0.00003 -3.13270 -0.42364 2.60094 2.69450 -0.56411 0.00916 3.13955 -3.12359 0.00681 2.68003 -1.38674 0.70385 -1.47749 0.73892 2.82951 0.53138 2.74779 -1.44480 -2.51417 0.64806 1.76314 -1.35781 -0.33317 2.82906 1.53428 -2.60230 -0.53538 -0.68222 1.46438 -2.75189 -2.81700 -0.67039 1.39652 -1.17695 3.04684 0.98981 0.92383 -1.13557 3.09058 3.05380 0.99440 -1.06263 -2.89010 0.35484 1.31341 -1.72484 -0.79126 2.45368 -3.04913 0.07111 -0.01551 3.10473 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 0.00002 0.00021 0.00006 0.00007 -0.00015 -0.00021 -0.00007 0.00007 -0.00012 0.00007 0.00007 0.00003 -0.00000 0.00003 -0.00043 0.00016 0.00013 0.00010 0.00004 -0.00002 0.00002 -0.00001 -0.00005 -0.00014 0.00005 0.00002 -0.00009 0.00001 0.00001 -0.00018 0.00017 0.00002 -0.00013 0.00014 -0.00009 0.00001 -0.00014 -0.00006 0.00004 0.00026 -0.00007 0.00030 -0.00023 0.00020 0.00007 -0.00027 -0.00004 -0.00008 0.00011 -0.00009 0.00001 0.00008 0.00014 -0.00029 -0.00022 0.00011 0.00030 -0.00001 0.00002 -0.00010 0.00002 0.00009 -0.00010 0.00006 -0.00006 0.00019 -0.00017 0.00002 -0.00005 0.00006 0.00019 -0.00028 0.00013 -0.00000 0.00011 -0.00010 -0.00006 0.00010 -0.00002 0.00002 -0.00007 0.00004 -0.00083 -0.00012 -0.00062 0.00009 0.00004 0.00015 -0.00017 -0.00006 -0.00330 -0.00316 -0.00341 -0.00398 -0.00384 -0.00409 0.00003 -0.00018 0.00073 0.00052 -0.00008 -0.00033 0.00014 -0.00011 0.00011 -0.00000 0.00037 0.00026 -0.00301 -0.00259 -0.00326 -0.00284 0.00013 0.00002 0.00001 -0.00009 -0.00071 -0.00064 -0.00062 -0.00066 -0.00060 -0.00057 -0.00026 -0.00019 -0.00016 0.00123 0.00100 0.00100 0.00077 0.00074 0.00051 -0.00042 -0.00030 -0.00025 -0.00037 -0.00025 -0.00019 -0.00043 -0.00031 -0.00025 -0.00057 -0.00062 -0.00072 -0.00055 -0.00060 -0.00070 -0.00058 -0.00062 -0.00072 0.00113 0.00079 0.00132 0.00097 0.00128 0.00094 -0.00136 -0.00113 -0.00097 -0.00073 -0.00003 0.00004 -0.00005 -0.00020 -0.00008 -0.00006 0.00008 0.00023 0.00010 -0.00006 0.00010 -0.00007 -0.00007 0.00001 0.00000 -0.00003 0.00048 -0.00020 -0.00012 -0.00008 -0.00004 0.00003 -0.00002 0.00001 0.00005 0.00017 -0.00004 -0.00001 0.00005 -0.00001 -0.00004 0.00021 -0.00017 -0.00002 0.00012 -0.00013 0.00014 -0.00000 0.00007 0.00012 -0.00002 -0.00032 0.00008 -0.00030 0.00022 -0.00021 -0.00008 0.00029 0.00004 0.00008 -0.00012 0.00010 0.00001 -0.00011 -0.00015 0.00031 0.00023 -0.00014 -0.00030 0.00002 -0.00001 0.00007 -0.00002 -0.00008 0.00009 -0.00004 0.00005 -0.00019 0.00016 -0.00000 0.00003 -0.00004 -0.00018 0.00028 -0.00014 0.00000 -0.00010 0.00010 0.00004 -0.00009 0.00000 0.00000 0.00007 -0.00002 0.00095 0.00011 0.00075 -0.00009 -0.00006 -0.00014 0.00014 0.00006 0.00303 0.00277 0.00314 0.00384 0.00359 0.00396 0.00000 0.00017 -0.00083 -0.00066 0.00004 0.00026 -0.00013 0.00009 -0.00008 0.00001 -0.00030 -0.00021 0.00320 0.00271 0.00342 0.00293 -0.00010 -0.00002 -0.00002 0.00007 0.00072 0.00065 0.00063 0.00065 0.00057 0.00056 0.00023 0.00016 0.00014 -0.00121 -0.00102 -0.00097 -0.00078 -0.00068 -0.00049 0.00038 0.00027 0.00023 0.00036 0.00025 0.00021 0.00039 0.00028 0.00024 0.00061 0.00065 0.00073 0.00058 0.00062 0.00070 0.00062 0.00066 0.00073 -0.00115 -0.00074 -0.00131 -0.00090 -0.00130 -0.00089 0.00136 0.00116 0.00090 0.00070 -0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00007 0.00003 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00000 0.00005 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00004 0.00001 -0.00003 0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00005 0.00001 -0.00008 0.00005 0.00002 -0.00006 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00001 -0.00002 0.00002 -0.00000 0.00002 0.00013 -0.00001 0.00013 -0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00027 -0.00039 -0.00027 -0.00014 -0.00025 -0.00013 0.00003 -0.00001 -0.00010 -0.00015 -0.00004 -0.00007 0.00001 -0.00002 0.00003 0.00001 0.00007 0.00004 0.00019 0.00012 0.00016 0.00009 0.00002 -0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00006 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00001 0.00004 0.00003 0.00000 0.00003 0.00002 -0.00001 0.00004 0.00003 0.00001 -0.00002 0.00005 0.00000 0.00007 -0.00002 0.00005 -0.00001 0.00003 -0.00007 -0.00003 2.04577 2.63363 2.63093 2.83690 2.63230 2.55870 2.56150 2.57677 2.64206 2.04320 2.64895 2.67582 2.04017 2.62890 2.04779 2.05149 3.48281 2.88588 2.88865 2.89848 2.86317 2.07016 2.06785 2.05772 2.78584 2.58590 2.30755 2.05433 3.46087 2.05673 2.10516 2.10621 2.07175 2.08922 2.11640 2.07634 1.96563 1.96820 1.95518 1.86357 1.85213 1.85062 2.08724 2.08908 2.10685 2.08666 2.07633 2.11996 2.09609 2.09297 2.09410 2.11120 2.09000 2.08193 1.84065 2.00997 1.96030 1.98290 1.85753 1.80976 1.79760 2.01729 1.83000 2.01717 1.88999 1.89903 1.94586 1.96665 1.79414 1.90311 1.93153 1.92080 2.12267 2.18851 1.96685 1.87384 2.18150 2.22763 1.96409 1.92617 1.94645 1.84744 1.91949 1.85451 0.05017 3.13819 -3.10288 -0.01486 3.13563 0.00531 0.00550 -3.12482 -0.53382 -2.64446 1.55253 2.66011 0.54947 -1.53673 0.00937 -3.12742 3.09778 -0.03901 0.00554 3.12410 -3.14091 -0.02234 3.11807 -0.01469 0.00010 -3.13266 -0.42344 2.60106 2.69466 -0.56402 0.00918 3.13955 -3.12359 0.00678 2.68005 -1.38674 0.70386 -1.47750 0.73890 2.82950 0.53136 2.74776 -1.44482 -2.51415 0.64804 1.76317 -1.35782 -0.33312 2.82908 1.53424 -2.60233 -0.53540 -0.68223 1.46438 -2.75187 -2.81704 -0.67042 1.39651 -1.17691 3.04687 0.98981 0.92386 -1.13555 3.09058 3.05384 0.99443 -1.06262 -2.89012 0.35488 1.31341 -1.72477 -0.79127 2.45373 -3.04914 0.07114 -0.01558 3.10470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.000531 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.768979e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 16 16 16 18 18 18 19 19 19 22 23 25 25 25 2 3 9 4 5 10 11 12 6 14 7 22 8 9 13 16 17 18 23 19 25 26 20 21 22 23 24 27 28 29 1.0826 1.3936 1.3922 1.5012 1.393 1.354 1.3555 1.3636 1.3981 1.0812 1.4018 1.416 1.0796 1.3911 1.0836 1.0856 1.843 1.5272 1.5286 1.5338 1.5151 1.0955 1.0943 1.0889 1.4742 1.3684 1.2211 1.0871 1.8314 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 15 15 15 17 17 18 16 16 16 19 19 25 18 18 18 20 20 21 6 6 19 16 16 22 18 18 18 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 25 25 25 25 25 25 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 22 22 8 9 9 7 13 13 17 18 23 18 23 23 19 25 26 25 26 26 20 21 22 21 22 22 19 23 23 22 24 24 27 28 29 28 29 29 120.6187 120.6753 118.7027 119.7035 121.2617 118.9654 112.6193 112.7688 112.0278 106.7718 106.118 106.0357 119.5891 119.6959 120.7144 119.5577 118.9651 121.4636 120.0968 119.9181 119.9831 120.9624 119.7472 119.2873 105.462 115.1621 112.316 113.6133 106.4292 103.691 102.9943 115.5839 104.8514 115.5754 108.2887 108.8053 111.4899 112.6812 102.7967 109.0394 110.6693 110.0527 121.6197 125.3923 112.6928 107.3633 124.9905 127.6342 112.5355 110.361 111.5244 105.8495 109.9787 106.254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 22 22 5 5 7 7 6 6 8 8 15 15 15 17 17 17 23 23 23 15 15 17 17 18 18 16 16 16 25 25 25 26 26 26 16 16 16 19 19 19 26 26 26 18 18 20 20 21 21 6 6 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 23 23 23 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 22 7 22 8 9 8 9 19 23 19 23 2 13 2 13 19 25 26 19 25 26 19 25 26 22 24 22 24 22 24 20 21 22 20 21 22 20 21 22 27 28 29 27 28 29 27 28 29 6 23 6 23 6 23 16 24 16 2.8671 179.8055 -177.7894 -0.851 179.6594 0.3038 0.3164 -179.0392 -30.5699 -151.4942 88.9686 152.4213 31.497 -88.0402 0.5349 -179.1873 177.4954 -2.2268 0.3195 179.0019 -179.9612 -1.2788 178.6502 -0.842 0.0017 -179.4905 -24.2727 149.0226 154.3836 -32.3211 0.5246 179.8831 -178.9683 0.3903 153.5546 -79.4545 40.3277 -84.6541 42.3368 162.119 30.446 157.4368 -82.781 -144.0514 37.1312 101.0204 -77.797 -19.0894 162.0932 87.9077 -149.1007 -30.6753 -39.0885 83.9031 -157.6715 -161.4023 -38.4108 80.0147 -67.4341 174.5713 56.7118 52.9313 -65.0633 177.0773 174.9697 56.975 -60.8844 -165.5907 20.3307 75.2526 -98.826 -45.3356 140.5857 -174.7023 4.0743 -0.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0338042121 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4953,1.4014,-.7358;3.4236,1.272,-.661;2.8688,.1277,-.1018;3.7816,-.9375,.4236;1.495,-.0196,-.0099;.6467,.9776,-.4918;1.1997,2.1196,-1.0695;.5781,2.8982,-1.481;2.5772,2.2561,-1.1403;4.7326,-1.2514,-.4662;3.1391,-2.0698,.7246;4.4157,-.5454,1.5382;2.9944,3.1468,-1.5903;1.0783,-.9089,.4403;-3.8439,1.5925,-.529;-3.0127,1.0826,-.0479;-3.2753,1.1989,1.7338;-2.7817,-.3402,-.5179;-1.3013,-.5575,-.2293;-1.1393,-.928,.7872;-.8423,-1.2549,-.9281;-.7388,.7777,-.4003;-1.6766,1.7591,-.3083;-1.5022,2.9553,-.3734;-3.7067,-1.3826,.0614;-2.9212,-.3122,-1.6033;-3.5811,-1.4972,1.1353;-3.3567,-2.9856,-.6764;-4.7478,-1.1484,-.152; 0.000000 1.082092 0.000000 2.160989 1.389204 0.000000 2.706314 2.487237 1.497976 0.000000 3.398312 2.410786 1.384783 2.501855 0.000000 3.879618 2.797638 2.410888 3.785969 1.395090 0.000000 3.389502 2.414829 2.773129 4.271051 2.405459 1.394167 0.000000 4.259207 3.378501 3.850380 5.348176 3.393887 2.161456 1.077924 0.000000 2.138541 1.383684 2.386081 3.754363 2.761818 2.404548 1.386079 2.127195 0.000000 2.676981 2.849360 2.347028 1.339659 3.493985 4.654474 4.920314 5.958961 4.171622 0.000000 4.002651 3.628789 2.363228 1.336201 2.728688 4.120468 4.952885 6.008677 4.744074 2.151105 0.000000 2.994568 3.020488 2.352736 1.340955 3.347205 4.543779 4.923931 5.975058 4.289799 2.148617 2.148316 0.000000 2.455538 2.136110 3.368465 4.621412 3.843464 3.379918 2.132451 2.431510 1.081679 4.861015 5.708994 5.043826 0.000000 4.289133 3.386662 2.138744 2.703485 1.080322 2.148042 3.386166 4.293684 3.842102 3.780605 2.382247 3.532046 4.923764 0.000000 8.344005 7.275794 6.883936 8.090533 5.601041 4.532624 5.099768 4.707992 6.484178 9.035939 7.984066 8.778638 7.092559 5.605773 0.000000 7.546194 6.468196 5.958725 7.103889 4.640572 3.687654 4.456771 4.271264 5.815225 8.100115 6.955417 7.768279 6.536399 4.576080 1.087394 0.000000 8.156150 7.114471 6.501280 7.488705 5.223074 4.514858 5.360157 5.298214 6.605258 8.658547 7.269546 7.888720 7.358851 5.006960 2.366073 1.804618 0.000000 7.485746 6.412960 5.685124 6.657363 4.318651 3.673037 4.712377 4.764778 5.987150 7.569565 6.292135 7.488131 6.831742 4.017654 2.205332 1.516105 2.771653 0.000000 6.139625 5.085118 4.227949 5.138717 2.855946 2.494034 3.758728 4.128089 4.877395 6.078289 4.786795 5.983953 5.833311 2.496864 3.343244 2.377346 3.291666 1.523889 0.000000 6.284490 5.268533 4.239067 4.934320 2.898247 2.908087 4.266867 4.768035 5.259827 6.012891 4.428516 5.618546 6.272482 2.244659 3.924308 2.872190 3.159465 2.178602 1.093910 0.000000 5.965171 4.965346 4.045583 4.827864 2.798507 2.718725 3.946773 4.423953 4.905585 5.594019 4.387114 5.850833 5.876539 2.383500 4.156474 3.308943 4.361851 2.183190 1.088727 1.771208 0.000000 5.281854 4.199785 3.677850 4.904597 2.403717 1.402819 2.450763 2.720037 3.705264 5.835935 4.940801 5.663681 4.578803 2.617876 3.212783 2.321113 3.341478 2.331735 1.458949 2.116626 2.102536 0.000000 6.197099 5.135589 4.833734 6.131851 3.648516 2.458058 2.997082 2.785073 4.362826 7.082812 6.238404 6.770252 5.038619 3.907446 2.184842 1.519993 2.653215 2.381592 2.348141 2.951145 3.188117 1.360524 0.000000 6.206130 5.213405 5.212904 6.611160 4.238504 2.922787 2.912509 2.357425 4.209293 7.521787 6.928042 7.136517 4.662217 4.717300 2.713910 2.427871 3.266375 3.538133 3.521530 4.069258 4.297525 2.307667 1.210648 0.000000 8.698224 7.642627 6.748668 7.510222 5.377696 4.982791 6.133239 6.250068 7.360081 8.456770 6.912019 8.297845 8.255163 4.823288 3.036194 2.563372 3.105944 1.509198 2.559496 2.706441 3.033134 3.699765 3.758692 4.885318 0.000000 7.661182 6.607135 5.997666 7.030395 4.703889 3.953303 4.814583 4.750423 6.086258 7.794573 6.725667 7.984527 6.852652 4.530824 2.373488 2.091260 3.680327 1.094725 2.138277 3.044464 2.380378 2.719885 2.741560 3.768688 2.129303 0.000000 8.782507 7.743493 6.765536 7.418205 5.409387 5.162027 6.387375 6.592699 7.562421 8.470165 6.757037 8.063333 8.499007 4.747598 3.519224 2.894550 2.778584 2.170391 2.818260 2.531355 3.437637 3.951216 4.039098 5.140337 1.087248 3.056066 0.000000 8.994639 8.006246 6.984242 7.507304 5.725344 5.636318 6.854075 7.123835 7.931028 8.275761 6.707923 8.442062 8.875691 5.022856 4.606301 4.130847 4.829633 2.711830 3.212492 3.360436 3.062813 4.592603 5.046782 6.231016 1.799017 2.862841 2.355393 0.000000 9.606197 8.537593 7.722986 8.551452 6.345623 5.808301 6.847986 6.819602 8.137782 9.486224 7.988783 9.337589 8.969942 5.861101 2.910631 2.828300 3.351762 2.157019 3.497694 3.735284 3.983323 4.454661 4.232056 5.236806 1.088320 2.478358 1.771985 2.363387 0.000000 C12H10Cl2F3NO 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5689,-1.3006,-.6363;-3.494,-1.1905,-.5773;-2.9103,-.0402,-.0616;-3.7957,1.0596,.4388;-1.5328,.0823,.0105;-.71,-.9468,-.448;-1.2921,-2.0955,-.9822;-.6909,-2.8993,-1.375;-2.6728,-2.2063,-1.0336;-4.7505,1.3638,-.4503;-3.1274,2.1878,.696;-4.4245,.7165,1.5724;-3.1127,-3.1025,-1.4499;-1.0935,.977,.4271;3.7668,-1.653,-.514;2.9514,-1.1112,-.0406;3.2322,-1.1753,1.7409;2.7433,.3,-.554;1.2708,.5564,-.2565;1.1279,.9626,.7491;.8177,1.24,-.9726;.6801,-.7721,-.3781;1.5993,-1.7687,-.2645;1.4004,-2.9626,-.2888;3.6953,1.3417,-.019;2.8696,.2343,-1.6394;3.5844,1.4934,1.0519;3.3686,2.9269,-.8045;4.7291,1.0798,-.2359; 0.4460125 0.1636016 0.1350692 -101.55616 -101.54789 -24.72368 -24.72084 -24.71990 -19.11879 -14.37737 -10.43500 -10.29805 -10.25193 -10.23771 -10.23467 -10.22045 -10.20891 -10.20815 -10.19583 -10.18984 -10.18763 -10.18651 -9.47129 -9.46278 -7.23572 -7.22708 -7.22602 -7.22592 -7.21764 -7.21754 -1.33703 -1.24573 -1.24218 -1.07798 -0.99260 -0.90225 -0.87984 -0.86531 -0.81321 -0.79136 -0.76791 -0.72946 -0.71959 -0.69530 -0.65439 -0.64253 -0.61434 -0.61125 -0.60728 -0.59016 -0.54758 -0.52843 -0.52505 -0.50997 -0.49597 -0.48808 -0.48623 -0.48093 -0.46904 -0.45841 -0.45232 -0.44981 -0.44344 -0.43738 -0.43513 -0.42559 -0.42296 -0.41867 -0.41124 -0.39155 -0.38241 -0.38204 -0.36882 -0.36510 -0.33038 -0.32154 -0.31652 -0.31108 -0.30569 -0.28351 -0.27639 -0.24626 -0.05274 -0.03797 -0.01249 -0.00016 0.00387 0.01343 0.02105 0.02797 0.02827 0.03184 0.03670 0.04636 0.04817 0.05228 0.05584 0.06314 0.06695 0.07308 0.07688 0.07975 0.08306 0.08876 0.09282 0.09692 0.09852 0.10334 0.10666 0.11323 0.11375 0.11799 0.12025 0.12623 0.12770 0.13160 0.13671 0.13959 0.14594 0.14965 0.15307 0.15593 0.15720 0.16337 0.16599 0.17140 0.17301 0.17684 0.17974 0.18720 0.19533 0.19694 0.19981 0.20286 0.20505 0.20598 0.20955 0.21568 0.22079 0.22148 0.22446 0.23003 0.23175 0.23606 0.23835 0.24329 0.24489 0.24539 0.24738 0.26017 0.26210 0.26655 0.26979 0.27523 0.27773 0.27952 0.28292 0.28860 0.29424 0.29689 0.30091 0.30403 0.31007 0.31239 0.32238 0.32507 0.33609 0.33884 0.34776 0.34923 0.35346 0.35689 0.36078 0.36514 0.37318 0.37537 0.38763 0.39750 0.40177 0.40786 0.41128 0.41895 0.42445 0.43214 0.43521 0.43664 0.44224 0.44649 0.45688 0.46493 0.47612 0.47959 0.48304 0.48665 0.49258 0.50526 0.51089 0.52027 0.52696 0.54099 0.54993 0.55401 0.56580 0.57073 0.57575 0.58490 0.59044 0.60931 0.61254 0.61838 0.62324 0.62549 0.63187 0.63868 0.64865 0.66184 0.66775 0.67546 0.67886 0.68360 0.69342 0.69796 0.70800 0.71008 0.72393 0.72464 0.72977 0.73740 0.74567 0.75460 0.76246 0.76641 0.77534 0.78906 0.80236 0.81531 0.84115 0.84722 0.85176 0.86928 0.87381 0.88634 0.88803 0.89572 0.90240 0.90594 0.91857 0.92754 0.94315 0.95201 0.95525 0.96076 0.96512 0.96626 0.98502 1.00664 1.01448 1.01870 1.03999 1.04773 1.05752 1.06295 1.06752 1.06947 1.08776 1.10542 1.11959 1.12758 1.13732 1.15084 1.16373 1.17684 1.17913 1.21041 1.21227 1.23106 1.26185 1.28613 1.30764 1.32488 1.33383 1.34990 1.36101 1.38957 1.39462 1.40012 1.41850 1.42580 1.43884 1.44304 1.45310 1.47084 1.47736 1.47935 1.49309 1.50235 1.50562 1.51414 1.51864 1.54513 1.54992 1.56354 1.56872 1.57496 1.57906 1.58262 1.59218 1.60374 1.62200 1.64991 1.65266 1.65982 1.66467 1.68224 1.69368 1.70244 1.71911 1.72802 1.73120 1.74117 1.75661 1.76118 1.78133 1.79155 1.80022 1.82071 1.83402 1.83831 1.85119 1.85934 1.88194 1.90709 1.91793 1.93942 1.94394 1.95558 1.96413 1.97363 1.97972 2.00248 2.01108 2.01639 2.05103 2.06949 2.07129 2.08135 2.09696 2.11349 2.12448 2.14532 2.15262 2.19287 2.20064 2.21392 2.24598 2.24955 2.25887 2.29077 2.31081 2.33067 2.33677 2.35052 2.36368 2.38470 2.39672 2.41267 2.42657 2.45091 2.46775 2.48381 2.49598 2.51446 2.51518 2.52691 2.54853 2.59410 2.61038 2.63389 2.65618 2.67209 2.67797 2.69768 2.72232 2.73702 2.74678 2.76413 2.77009 2.78044 2.78265 2.79016 2.80835 2.83220 2.84813 2.85900 2.87040 2.89321 2.89936 2.91418 2.92606 2.93517 2.94714 2.97454 2.98162 2.99219 3.05055 3.06762 3.08706 3.09702 3.11610 3.13687 3.17550 3.22469 3.26977 3.33883 3.35891 3.37838 3.38814 3.41450 3.49051 3.51479 3.52839 3.52983 3.59670 3.63555 3.69667 3.70344 3.73132 3.73828 3.74209 3.75866 3.76408 3.77148 3.77505 3.79219 3.90759 3.91518 3.93648 3.95095 3.97646 4.01057 4.03970 4.04440 4.06861 4.12650 4.17385 4.18064 4.18962 4.22982 4.24200 4.31600 4.71962 4.85923 4.90734 4.91634 4.94959 5.08308 5.10871 5.27553 5.78700 6.30327 6.34404 6.35875 6.38120 6.38580 6.41674 6.48291 6.74168 6.77798 9.78057 9.80935 23.52511 23.64674 23.77864 23.82608 23.85490 23.90463 23.91378 23.95537 23.96887 24.08237 24.10652 24.20331 25.90747 26.00071 26.05194 26.06410 26.50479 26.67221 35.59603 50.03834 66.74068 66.76816 66.82225 215.77709 215.81388 1-A. 2.3102 0.7463 -2.4652 3.4600 -122.1361 -143.2348 -124.8627 10.5354 0.6467 7.2631 7.9418 -13.1570 5.2152 10.5354 0.6467 7.2631 31.4791 43.4592 13.7046 -67.6327 -46.2419 -26.9941 -7.6193 7.3511 -2.3421 9.0848 -6384.0888 -2390.1054 -658.2656 16.4708 -12.4554 -42.2335 39.4733 -34.3985 6.2774 -1549.2911 -1232.7346 -464.4969 89.0043 31.6312 -22.1629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5189,1.3814,-.8426;3.447,1.264,-.7465;2.9089,.1353,-.1309;3.8244,-.8966,.4613;1.5321,-.0276,.0036;.6689,.9519,-.4968;1.2003,2.0821,-1.1334;.5413,2.8331,-1.5422;2.5788,2.2303,-1.2474;5.0062,-.9818,-.1939;3.2849,-2.1401,.4582;4.1312,-.6223,1.7613;2.9785,3.1071,-1.7432;1.1424,-.907,.4973;-3.8232,1.6411,-.4705;-3.011,1.0959,.0001;-3.337,1.1951,1.8113;-2.8062,-.3299,-.5074;-1.3177,-.582,-.2364;-1.1548,-.9752,.7717;-.8684,-1.261,-.9594;-.7288,.7627,-.372;-1.6543,1.7609,-.232;-1.4607,2.9662,-.2583;-3.7579,-1.367,.0532;-2.9522,-.2658,-1.5912;-3.6038,-1.5432,1.1148;-3.4932,-2.9836,-.7657;-4.796,-1.0979,-.1322; 0.000000 1.082574 0.000000 2.156629 1.393641 0.000000 2.715105 2.503851 1.501218 0.000000 3.409108 2.428464 1.392963 2.493874 0.000000 3.889239 2.806668 2.412115 3.780446 1.398103 0.000000 3.404154 2.422082 2.777432 4.277998 2.419347 1.401778 0.000000 4.291634 3.396841 3.856900 5.357590 3.399213 2.156002 1.079611 0.000000 2.155964 1.392244 2.396723 3.774710 2.785385 2.417744 1.391137 2.145214 0.000000 2.498595 2.789264 2.377078 1.353996 3.608201 4.758459 4.975413 6.025541 4.161659 0.000000 3.951716 3.614630 2.380378 1.355524 2.782454 4.161241 4.970489 6.021842 4.744280 2.174853 0.000000 3.308415 3.211740 2.376640 1.363556 3.193554 4.423172 4.927779 5.978373 4.427127 2.172024 2.172068 0.000000 2.482244 2.147040 3.381614 4.648058 3.868982 3.395959 2.141132 2.460802 1.083644 4.819792 5.698512 5.245780 0.000000 4.293283 3.401611 2.145130 2.682189 1.081210 2.160527 3.405443 4.302284 3.866478 3.925803 2.472273 3.257512 4.950100 0.000000 8.354418 7.285204 6.906852 8.111350 5.629248 4.544780 5.086234 4.649563 6.475873 9.214931 8.104664 8.566020 7.073359 5.664576 0.000000 7.582203 6.503115 5.998736 7.134727 4.679873 3.716052 4.471258 4.244438 5.838559 8.284269 7.093599 7.554085 6.554210 4.637828 1.085603 0.000000 8.294129 7.250474 6.626228 7.581739 5.335792 4.629663 5.481345 5.382429 6.739757 8.852606 7.536820 7.686301 7.495048 5.119658 2.375284 1.842998 0.000000 7.529737 6.457507 5.746358 6.724865 4.378689 3.703949 4.718189 4.720268 6.008344 7.845799 6.427327 7.304762 6.841222 4.115104 2.218234 1.527161 2.825539 0.000000 6.187709 5.135156 4.288368 5.198728 2.913108 2.523316 3.773872 4.101695 4.910577 6.336676 4.908586 5.803690 5.859760 2.587713 3.357757 2.395442 3.380610 1.533801 0.000000 6.352112 5.338029 4.308307 4.989421 2.950778 2.940799 4.303760 4.768002 5.318948 6.236180 4.600641 5.389347 6.330323 2.314547 3.938092 2.886160 3.248509 2.186240 1.094257 0.000000 6.001511 5.004299 4.111481 4.916640 2.865464 2.733863 3.935191 4.369031 4.914771 5.930836 4.475760 5.727651 5.873039 2.508129 4.170395 3.326547 4.450072 2.196878 1.088897 1.777778 0.000000 5.304942 4.222414 3.699311 4.917230 2.424283 1.415986 2.458061 2.696179 3.722993 5.997117 5.022494 5.485317 4.595713 2.654265 3.218180 2.336145 3.428731 2.351061 1.474208 2.123557 2.111829 0.000000 6.214886 5.151180 4.845180 6.128529 3.661564 2.474252 3.010718 2.772532 4.378435 7.203202 6.331666 6.566964 5.055568 3.933370 2.185270 1.528605 2.706818 2.402894 2.366911 2.956842 3.205984 1.368386 0.000000 6.213544 5.217392 5.208058 6.585692 4.241237 2.941043 2.937405 2.382010 4.223452 7.577061 7.007785 6.944487 4.683062 4.727519 2.717087 2.443045 3.307731 3.568867 3.551164 4.085245 4.325701 2.324689 1.221102 0.000000 8.767011 7.711766 6.836466 7.607791 5.457122 5.027529 6.155289 6.218442 7.401730 8.776031 7.096653 8.106137 8.283899 4.941861 3.054018 2.574138 3.135595 1.515121 2.579648 2.728728 3.063643 3.727125 3.780183 4.914351 0.000000 7.687063 6.633529 6.053651 7.108671 4.765406 3.974073 4.792276 4.670177 6.077939 8.111832 6.827514 7.844824 6.824463 4.641043 2.377198 2.095209 3.722822 1.095476 2.146428 3.052437 2.394130 2.736427 2.763968 3.800994 2.136758 0.000000 8.852238 7.813950 6.839944 7.484839 5.468927 5.203705 6.424656 6.587375 7.618642 8.726969 6.945601 7.816379 8.550994 4.828340 3.563844 2.925495 2.837986 2.177129 2.824166 2.537346 3.444506 3.974041 4.065863 5.178154 1.087100 3.062474 0.000000 9.124207 8.136790 7.149638 7.707622 5.880711 5.734354 6.915527 7.121340 8.017797 8.750616 6.939123 8.372093 8.940562 5.234123 4.645824 4.178594 4.911862 2.753305 3.283357 3.444627 3.145516 4.672374 5.116239 6.307817 1.831438 2.891379 2.371383 0.000000 9.665345 8.596687 7.803043 8.643171 6.419435 5.848092 6.860815 6.777025 8.167557 9.803127 8.169228 9.138215 8.984462 5.974808 2.926255 2.831361 3.341226 2.165682 3.517936 3.753803 4.017128 4.479017 4.248889 5.259064 1.088369 2.494116 1.781809 2.377927 0.000000 C12H10Cl2F3NO 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6101,-1.2291,-.7844;-3.5344,-1.1404,-.7004;-2.9588,-.0177,-.1084;-3.8391,1.0489,.4758;-1.5767,.1085,.0103;-.7463,-.9027,-.4824;-1.3155,-2.0275,-1.0954;-.6819,-2.8032,-1.4983;-2.6987,-2.1386,-1.1938;-5.0245,1.1569,-.1694;-3.265,2.2766,.4473;-4.1404,.8042,1.7829;-3.1277,-3.0116,-1.6715;-1.1577,.9844,.4859;3.7248,-1.7176,-.4878;2.9329,-1.1423,-.0184;3.2741,-1.2217,1.791;2.763,.2804,-.547;1.285,.5786,-.2659;1.1432,.9922,.7372;.8476,1.2583,-.9955;.6573,-.751,-.374;1.5559,-1.7724,-.2267;1.3283,-2.9721,-.2316;3.7489,1.2991,-.0124;2.8963,.195,-1.631;3.6105,1.4965,1.0476;3.5214,2.9092,-.8549;4.7772,.998,-.2034; 0.4404581 0.1580548 0.1324299 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= 507 507 507 507 507 MxSgAt= 29 MxSgA2= 29. 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= 494 RedAO= T EigKep= 1.06D-06 NBF= 494 NBsUse= 493 1.00D-06 EigRej= 7.26D-07 NBFU= 493 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= 507 507 507 507 507 MxSgAt= 29 MxSgA2= 29. 1 9.08899440e-01 2.93631187e-01 -9.69888625e-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 1 6 6 6 6 6 6 1 6 9 9 9 1 1 1 6 17 6 6 1 1 7 6 8 6 1 1 17 1 0.001239083 -0.001450996 0.000625932 0.005488475 0.001468274 -0.000584144 -0.000469239 0.000617722 -0.000331183 -0.010581277 0.009172533 -0.005646955 -0.002375801 -0.005561834 0.002971879 0.003447102 0.000138735 -0.000253182 -0.001410736 0.004735577 -0.003024052 -0.002349021 -0.000269445 0.000668075 0.001840479 0.004225689 -0.001925743 0.012428337 -0.004506162 -0.010002076 -0.006956092 -0.013342615 0.003617814 0.008717509 0.004639531 0.014014524 0.000559010 0.001238140 -0.000740875 0.001606336 -0.000489974 0.000168138 0.000746479 0.000525376 0.001053088 -0.003269998 0.001040051 -0.007882348 -0.004316921 0.002542255 0.013250904 -0.002186508 -0.002325462 -0.002863080 0.000912362 -0.007689421 -0.000586785 -0.000333449 0.000443451 0.000909200 0.000325826 -0.000038923 -0.000342008 0.002249402 -0.000667661 -0.000906796 -0.003630020 -0.005984761 -0.000219237 0.001884268 0.016913612 -0.001337678 -0.003982693 0.006003742 0.004233934 0.000014100 0.000119940 -0.000677407 0.000713140 -0.000665718 0.000064603 0.000360197 -0.010537312 -0.003646196 -0.000670350 -0.000294345 -0.000608346 0.016913612 0.004913914 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1813.59455589119 -1813.59477473811 -0.000218846913 -1813.59477393829 0.000000799818 -1813.59477690608 -0.000002967788 -1813.59477701359 -0.000000107519 -1813.59477707826 -0.000000064671 -1813.59477707912 -0.000000000857 -1813.59477707911 0.000000000010 -1813.59477707904 0.000000000073 -1813.59477707910 -0.000000000060 -1813.59477707919 -0.000000000096 -1813.59477708 11 1.808085618084e+03 -7.676443492077e+03 2.357469895548e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324084886 LenY= 11323821204 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) PT37781.300S Thu Feb 9 03:46:52 2023 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.173381 0.116572 -0.641476 0.863828 -0.146327 -0.383709 0.349123 0.173643 -0.468475 -0.102024 -0.160249 -0.080266 0.169444 0.177794 0.268051 -0.516022 -0.045100 0.552895 -0.775984 0.225138 0.227189 0.300155 0.231230 -0.428208 -0.881653 0.219465 0.247099 0.096544 0.237943 -0.00000 -101.55580 -101.54763 -24.72271 -24.72263 -24.71816 -19.12013 -14.37942 -10.43886 -10.30161 -10.25680 -10.24120 -10.23847 -10.22360 -10.21351 -10.21263 -10.19977 -10.19410 -10.19172 -10.19052 -9.47021 -9.46199 -7.23471 -7.22632 -7.22498 -7.22489 -7.21690 -7.21679 -1.32604 -1.24036 -1.23508 -1.07206 -0.98641 -0.89664 -0.87604 -0.85761 -0.81146 -0.79124 -0.76721 -0.72876 -0.71874 -0.69517 -0.65199 -0.64153 -0.61081 -0.60497 -0.60397 -0.58969 -0.54576 -0.52535 -0.52222 -0.51103 -0.49392 -0.48468 -0.48358 -0.47916 -0.46596 -0.45655 -0.45243 -0.44696 -0.43994 -0.43632 -0.43575 -0.42482 -0.42245 -0.41981 -0.40791 -0.39111 -0.38412 -0.38246 -0.37044 -0.36435 -0.32889 -0.32101 -0.31564 -0.31153 -0.30658 -0.28514 -0.27710 -0.24839 -0.05759 -0.04314 -0.01868 -0.00579 0.00313 0.01296 0.01983 0.02714 0.02761 0.02931 0.03526 0.04580 0.04689 0.05204 0.05488 0.06135 0.06602 0.07179 0.07573 0.07793 0.08193 0.08861 0.09099 0.09388 0.09610 0.10147 0.10463 0.10744 0.11050 0.11726 0.11843 0.12117 0.12625 0.12814 0.13403 0.13912 0.14522 0.14645 0.14893 0.15242 0.15533 0.15840 0.16467 0.16803 0.17145 0.17225 0.17758 0.18416 0.19055 0.19469 0.19908 0.20057 0.20095 0.20355 0.20912 0.21332 0.21389 0.21805 0.21868 0.22327 0.22930 0.23109 0.23511 0.23690 0.24127 0.24301 0.24723 0.25529 0.25798 0.26362 0.26694 0.27081 0.27188 0.27562 0.28044 0.28384 0.29141 0.29246 0.29475 0.29711 0.30322 0.31190 0.31835 0.32465 0.33306 0.33769 0.33823 0.34644 0.34864 0.35085 0.35466 0.36461 0.37020 0.37172 0.37724 0.39131 0.39479 0.39945 0.40289 0.41678 0.41835 0.42957 0.43155 0.43866 0.44413 0.44603 0.45167 0.46236 0.46350 0.47006 0.47261 0.48013 0.48235 0.49223 0.50519 0.50833 0.51949 0.52493 0.53296 0.54913 0.55098 0.55606 0.56510 0.57482 0.58129 0.58937 0.60587 0.60820 0.61709 0.62249 0.62776 0.63222 0.64593 0.64994 0.65644 0.66395 0.67121 0.67818 0.68332 0.68904 0.69521 0.70394 0.70850 0.71679 0.72659 0.73025 0.73296 0.74298 0.74932 0.75332 0.75947 0.77441 0.79669 0.80412 0.81112 0.83767 0.84363 0.85341 0.86972 0.87211 0.88212 0.88454 0.89510 0.90055 0.91041 0.91404 0.92267 0.94190 0.94421 0.94796 0.95112 0.95594 0.96792 0.97828 1.00067 1.00952 1.01682 1.03660 1.04878 1.05032 1.05521 1.06899 1.07703 1.08700 1.09761 1.11521 1.12413 1.13284 1.14572 1.15497 1.16943 1.17262 1.20308 1.21604 1.22888 1.26364 1.28476 1.30465 1.32194 1.33390 1.33946 1.36491 1.38717 1.39207 1.41252 1.41598 1.41876 1.42551 1.44501 1.45236 1.46374 1.46836 1.48052 1.49099 1.50525 1.50869 1.51664 1.52641 1.54082 1.54572 1.55339 1.56196 1.56651 1.57716 1.58012 1.58530 1.59356 1.61247 1.63671 1.64439 1.65055 1.65562 1.68164 1.68371 1.70503 1.70657 1.71572 1.72107 1.73355 1.75138 1.76149 1.77661 1.78209 1.78862 1.81087 1.81470 1.83004 1.83929 1.84729 1.87858 1.90352 1.91357 1.92288 1.93480 1.94977 1.95652 1.96903 1.98599 2.00040 2.00227 2.01337 2.05108 2.05577 2.07309 2.09144 2.09476 2.10407 2.11253 2.13569 2.15090 2.16939 2.17645 2.19524 2.21625 2.23883 2.25524 2.27803 2.30670 2.31964 2.33274 2.34369 2.35113 2.37683 2.38528 2.40860 2.41298 2.43772 2.45722 2.47463 2.48287 2.50324 2.50852 2.52806 2.54167 2.57553 2.60151 2.61977 2.64270 2.66327 2.67520 2.68574 2.70818 2.72144 2.73997 2.75309 2.76963 2.77379 2.78526 2.78666 2.79948 2.82082 2.82984 2.84716 2.86125 2.87359 2.88681 2.90461 2.91375 2.92766 2.93269 2.96255 2.96783 2.98543 3.01700 3.04569 3.06610 3.08476 3.09653 3.11985 3.14832 3.20157 3.23584 3.30994 3.34061 3.36460 3.37157 3.39349 3.47615 3.49693 3.50822 3.51212 3.57374 3.61406 3.66967 3.71101 3.72534 3.74232 3.75088 3.75746 3.76331 3.77092 3.77711 3.78526 3.89140 3.90804 3.91746 3.92613 3.96083 4.00800 4.02947 4.03166 4.05669 4.10036 4.15794 4.15870 4.16983 4.19819 4.21949 4.29476 4.69280 4.84281 4.87777 4.89973 4.92490 5.06248 5.10085 5.26579 5.77326 6.31909 6.33820 6.36115 6.38727 6.39082 6.41085 6.46103 6.71734 6.72870 9.77271 9.81153 23.49876 23.63847 23.76796 23.81602 23.83502 23.87682 23.89735 23.93984 23.95023 24.05812 24.08088 24.17546 25.90040 25.99185 26.03538 26.04805 26.49348 26.62695 35.57332 50.02603 66.74962 66.76010 66.81053 215.76878 215.81687 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.175294 -0.262007 -0.203084 0.753212 0.180230 -0.472209 0.114684 0.174602 -0.447805 -0.134310 -0.133666 -0.092943 0.172663 0.177820 0.265446 -0.203653 -0.085268 0.434117 -0.758045 0.222483 0.225364 0.328525 0.071342 -0.432614 -0.840638 0.220683 0.246680 0.062724 0.240372 -0.00000 8.58363102e-01 2.53335754e-01 -1.15380058e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1817 0.6439 -2.9327 3.7115 -123.5673 -144.3135 -125.1305 9.9887 1.9588 8.4047 7.4365 -13.3097 5.8733 9.9887 1.9588 8.4047 27.2892 44.1003 12.7578 -66.7115 -53.1429 -31.0792 -10.0364 5.4203 -3.5528 11.4383 -6629.8431 -2380.9258 -721.6816 4.5124 6.3718 -48.9007 47.4023 -34.3581 9.6718 -1590.2487 -1274.2015 -464.3252 95.9550 31.3250 -17.1926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1813.5947771 3.84E-9 1.024E-5 5.0740829,-9.6680492,4.5939662,7.7662838,-1.412758,-6.1338111 C01 [X(C12H10Cl2F3N1O1)] -0.8618849 -0.2959524 -1.1409595 0.000000577 -0.000011538 -0.000006187 -0.000004864 0.000016801 -0.000018140 -0.000009529 -0.000011835 0.000006778 -0.000006262 -0.000039258 -0.000028293 0.000013664 -0.000000593 0.000001886 -0.000008785 0.000015277 -0.000008967 -0.000012779 -0.000015584 -0.000001789 0.000001900 -0.000002645 -0.000006745 0.000025591 -0.000015684 -0.000000878 0.000007100 -0.000009741 -0.000002112 0.000005491 0.000024398 0.000013279 -0.000006337 0.000002575 0.000012865 -0.000000564 -0.000007865 -0.000011623 -0.000004827 -0.000003641 0.000002497 0.000002024 0.000004351 0.000000626 -0.000000115 -0.000004660 -0.000014109 0.000001186 0.000007800 0.000005900 -0.000004584 0.000012039 0.000009539 0.000006276 -0.000001603 0.000001518 -0.000001229 0.000007287 0.000006239 -0.000003809 -0.000001520 0.000005477 0.000009241 -0.000010963 -0.000004737 -0.000003566 0.000009186 0.000003776 0.000005248 0.000004530 -0.000007239 -0.000001344 -0.000006896 0.000001431 -0.000000908 0.000002907 0.000001608 -0.000000108 0.000011673 0.000012084 -0.000006203 0.000014338 0.000017120 -0.000002487 0.000010865 0.000008193 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5189,1.3814,-.8426;3.447,1.264,-.7465;2.9089,.1353,-.1309;3.8244,-.8966,.4613;1.5321,-.0276,.0036;.6689,.9519,-.4968;1.2003,2.0821,-1.1334;.5413,2.8331,-1.5422;2.5788,2.2303,-1.2474;5.0062,-.9818,-.1939;3.2849,-2.1401,.4582;4.1312,-.6223,1.7613;2.9785,3.1071,-1.7432;1.1424,-.907,.4973;-3.8232,1.6411,-.4705;-3.011,1.0959,.0001;-3.337,1.1951,1.8113;-2.8062,-.3299,-.5074;-1.3177,-.582,-.2364;-1.1548,-.9752,.7717;-.8684,-1.261,-.9594;-.7288,.7627,-.372;-1.6543,1.7609,-.232;-1.4607,2.9662,-.2583;-3.7579,-1.367,.0532;-2.9522,-.2658,-1.5912;-3.6038,-1.5432,1.1148;-3.4932,-2.9836,-.7657;-4.796,-1.0979,-.1322; Gaussian 16 GINC-FUENLABRADA MLEIFERM Optimization CONF2 octanol EM64L-G16RevC.01 81 C1[X(C12H10Cl2F3NO)] 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5189,1.3814,-.8426;3.447,1.264,-.7465;2.9089,.1353,-.1309;3.8244,-.8966,.4613;1.5321,-.0276,.0036;.6689,.9519,-.4968;1.2003,2.0821,-1.1334;.5413,2.8331,-1.5422;2.5788,2.2303,-1.2474;5.0062,-.9818,-.1939;3.2849,-2.1401,.4582;4.1312,-.6223,1.7613;2.9785,3.1071,-1.7432;1.1424,-.907,.4973;-3.8232,1.6411,-.4705;-3.011,1.0959,.0001;-3.337,1.1951,1.8113;-2.8062,-.3299,-.5074;-1.3177,-.582,-.2364;-1.1548,-.9752,.7717;-.8684,-1.261,-.9594;-.7288,.7627,-.372;-1.6543,1.7609,-.232;-1.4607,2.9662,-.2583;-3.7579,-1.367,.0532;-2.9522,-.2658,-1.5912;-3.6038,-1.5432,1.1148;-3.4932,-2.9836,-.7657;-4.796,-1.0979,-.1322; Optimization CONF2 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 1 12 35 12 12 1 1 14 12 16 12 1 1 35 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 3 0 0 1 1 2 0 0 0 1 1 3 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 3.6000000 14.2400000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/flurochloridone/gaussian/octanol/CONF2/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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 16 16 16 18 18 18 19 19 19 22 23 25 25 25 2 3 9 4 5 10 11 12 6 14 7 22 8 9 13 16 17 18 23 19 25 26 20 21 22 23 24 27 28 29 1.0826 1.3936 1.3922 1.5012 1.393 1.354 1.3555 1.3636 1.3981 1.0812 1.4018 1.416 1.0796 1.3911 1.0836 1.0856 1.843 1.5272 1.5286 1.5338 1.5151 1.0955 1.0943 1.0889 1.4742 1.3684 1.2211 1.0871 1.8314 1.0884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 15 15 15 17 17 18 16 16 16 19 19 25 18 18 18 20 20 21 6 6 19 16 16 22 18 18 18 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 25 25 25 25 25 25 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 22 22 8 9 9 7 13 13 17 18 23 18 23 23 19 25 26 25 26 26 20 21 22 21 22 22 19 23 23 22 24 24 27 28 29 28 29 29 120.6187 120.6753 118.7027 119.7035 121.2617 118.9654 112.6193 112.7688 112.0278 106.7718 106.118 106.0357 119.5891 119.6959 120.7144 119.5577 118.9651 121.4636 120.0968 119.9181 119.9831 120.9624 119.7472 119.2873 105.462 115.1621 112.316 113.6133 106.4292 103.691 102.9943 115.5839 104.8514 115.5754 108.2887 108.8053 111.4899 112.6812 102.7967 109.0394 110.6693 110.0527 121.6197 125.3923 112.6928 107.3633 124.9905 127.6342 112.5355 110.361 111.5244 105.8495 109.9787 106.254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 22 22 5 5 7 7 6 6 8 8 15 15 15 17 17 17 23 23 23 15 15 17 17 18 18 16 16 16 25 25 25 26 26 26 16 16 16 19 19 19 26 26 26 18 18 20 20 21 21 6 6 19 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 23 23 23 23 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 22 7 22 8 9 8 9 19 23 19 23 2 13 2 13 19 25 26 19 25 26 19 25 26 22 24 22 24 22 24 20 21 22 20 21 22 20 21 22 27 28 29 27 28 29 27 28 29 6 23 6 23 6 23 16 24 16 24 2.8671 179.8055 -177.7894 -0.851 179.6594 0.3038 0.3164 -179.0392 -30.5699 -151.4942 88.9686 152.4213 31.497 -88.0402 0.5349 -179.1873 177.4954 -2.2268 0.3195 179.0019 -179.9612 -1.2788 178.6502 -0.842 0.0017 -179.4905 -24.2727 149.0226 154.3836 -32.3211 0.5246 179.8831 -178.9683 0.3903 153.5546 -79.4545 40.3277 -84.6541 42.3368 162.119 30.446 157.4368 -82.781 -144.0514 37.1312 101.0204 -77.797 -19.0894 162.0932 87.9077 -149.1007 -30.6753 -39.0885 83.9031 -157.6715 -161.4023 -38.4108 80.0147 -67.4341 174.5713 56.7118 52.9313 -65.0633 177.0773 174.9697 56.975 -60.8844 -165.5907 20.3307 75.2526 -98.826 -45.3356 140.5857 -174.7023 4.0743 -0.8886 177.8879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00116 0.00335 0.00412 0.00570 0.00655 0.00708 0.01501 0.01634 0.01743 0.01965 0.02204 0.02327 0.02441 0.02555 0.02705 0.02855 0.03041 0.03697 0.03834 0.04295 0.04519 0.04597 0.05139 0.06232 0.06511 0.06855 0.07615 0.08990 0.10959 0.11184 0.11261 0.12030 0.12126 0.12164 0.12400 0.13032 0.13648 0.15877 0.16718 0.17864 0.18775 0.19115 0.19634 0.19888 0.20634 0.21166 0.21301 0.22163 0.22835 0.23463 0.24016 0.24103 0.25935 0.26651 0.27727 0.29112 0.30041 0.31189 0.31630 0.32936 0.33125 0.33189 0.33661 0.34577 0.34735 0.35152 0.35232 0.35669 0.36006 0.36154 0.36782 0.37899 0.38649 0.42710 0.44534 0.46741 0.47741 0.49983 0.50690 0.51461 0.77457 Angle between quadratic step and forces= 66.54 degrees. 1 2 0.00016824 0.00000002 0.00000001 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 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 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 2.04577 2.63360 2.63096 2.83689 2.63232 2.55868 2.56157 2.57675 2.64203 2.04319 2.64898 2.67583 2.04017 2.62887 2.04779 2.05149 3.48276 2.88592 2.88864 2.89846 2.86316 2.07015 2.06785 2.05772 2.78585 2.58588 2.30755 2.05432 3.46092 2.05672 2.10519 2.10618 2.07175 2.08922 2.11642 2.07634 1.96558 1.96819 1.95525 1.86352 1.85211 1.85067 2.08722 2.08909 2.10686 2.08668 2.07633 2.11994 2.09608 2.09297 2.09410 2.11119 2.08998 2.08196 1.84066 2.00996 1.96028 1.98293 1.85754 1.80975 1.79759 2.01732 1.83000 2.01717 1.88999 1.89901 1.94587 1.96666 1.79414 1.90310 1.93154 1.92078 2.12266 2.18851 1.96686 1.87384 2.18150 2.22764 1.96411 1.92616 1.94647 1.84742 1.91949 1.85448 0.05004 3.13820 -3.10301 -0.01485 3.13565 0.00530 0.00552 -3.12482 -0.53355 -2.64407 1.55279 2.66025 0.54973 -1.53659 0.00934 -3.12741 3.09788 -0.03886 0.00558 3.12417 -3.14091 -0.02232 3.11803 -0.01470 0.00003 -3.13270 -0.42364 2.60094 2.69450 -0.56411 0.00916 3.13955 -3.12359 0.00681 2.68003 -1.38674 0.70385 -1.47749 0.73892 2.82951 0.53138 2.74779 -1.44480 -2.51417 0.64806 1.76314 -1.35781 -0.33317 2.82906 1.53428 -2.60230 -0.53538 -0.68222 1.46438 -2.75189 -2.81700 -0.67039 1.39652 -1.17695 3.04684 0.98981 0.92383 -1.13557 3.09058 3.05380 0.99440 -1.06263 -2.89010 0.35484 1.31341 -1.72484 -0.79126 2.45368 -3.04913 0.07111 -0.01551 3.10473 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00005 0.00001 -0.00003 0.00001 -0.00012 0.00009 0.00004 0.00001 -0.00004 -0.00002 0.00000 0.00005 0.00000 -0.00000 0.00006 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00001 -0.00009 0.00001 -0.00004 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00004 -0.00012 0.00005 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00004 0.00002 -0.00004 0.00004 -0.00001 0.00005 0.00010 0.00001 0.00012 0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00021 -0.00035 -0.00025 -0.00012 -0.00026 -0.00016 0.00001 -0.00003 -0.00008 -0.00012 -0.00004 -0.00007 -0.00001 -0.00003 0.00006 0.00004 0.00009 0.00006 0.00026 0.00020 0.00023 0.00017 -0.00000 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00004 -0.00000 0.00006 0.00002 0.00009 0.00005 -0.00009 -0.00007 -0.00005 -0.00007 -0.00005 -0.00002 -0.00009 -0.00007 -0.00005 0.00003 0.00000 -0.00005 0.00003 -0.00000 -0.00005 0.00003 -0.00000 -0.00005 0.00005 0.00011 0.00008 0.00013 0.00005 0.00010 -0.00008 -0.00003 -0.00013 -0.00008 -0.00000 0.00004 -0.00005 0.00001 -0.00003 0.00001 -0.00012 0.00009 0.00004 0.00001 -0.00004 -0.00002 0.00000 0.00005 0.00000 -0.00000 0.00006 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00001 -0.00009 0.00001 -0.00004 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00004 -0.00012 0.00005 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00004 0.00002 -0.00004 0.00004 -0.00001 0.00005 0.00010 0.00001 0.00012 0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00021 -0.00035 -0.00025 -0.00012 -0.00026 -0.00016 0.00001 -0.00003 -0.00008 -0.00012 -0.00004 -0.00007 -0.00001 -0.00003 0.00006 0.00004 0.00009 0.00006 0.00026 0.00020 0.00023 0.00017 -0.00000 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00004 -0.00000 0.00006 0.00002 0.00009 0.00005 -0.00009 -0.00007 -0.00005 -0.00007 -0.00005 -0.00002 -0.00009 -0.00007 -0.00005 0.00003 0.00000 -0.00005 0.00003 -0.00000 -0.00005 0.00003 -0.00000 -0.00005 0.00005 0.00011 0.00008 0.00013 0.00005 0.00010 -0.00008 -0.00003 -0.00013 -0.00008 2.04577 2.63364 2.63091 2.83691 2.63229 2.55869 2.56145 2.57684 2.64208 2.04320 2.64894 2.67581 2.04017 2.62892 2.04779 2.05149 3.48282 2.88586 2.88864 2.89848 2.86317 2.07016 2.06785 2.05771 2.78584 2.58591 2.30755 2.05433 3.46082 2.05673 2.10516 2.10622 2.07175 2.08923 2.11641 2.07633 1.96563 1.96823 1.95514 1.86357 1.85211 1.85064 2.08724 2.08910 2.10684 2.08665 2.07632 2.11998 2.09610 2.09297 2.09408 2.11120 2.09002 2.08191 1.84064 2.00998 1.96030 1.98290 1.85754 1.80977 1.79760 2.01729 1.83000 2.01718 1.88998 1.89903 1.94586 1.96665 1.79413 1.90312 1.93152 1.92081 2.12267 2.18851 1.96685 1.87384 2.18151 2.22763 1.96408 1.92618 1.94643 1.84746 1.91948 1.85453 0.05015 3.13821 -3.10289 -0.01483 3.13563 0.00530 0.00549 -3.12484 -0.53376 -2.64442 1.55254 2.66013 0.54947 -1.53676 0.00935 -3.12743 3.09780 -0.03898 0.00554 3.12411 -3.14092 -0.02235 3.11810 -0.01466 0.00012 -3.13264 -0.42338 2.60113 2.69473 -0.56394 0.00915 3.13953 -3.12361 0.00677 2.68005 -1.38672 0.70388 -1.47750 0.73890 2.82951 0.53136 2.74777 -1.44481 -2.51413 0.64806 1.76320 -1.35780 -0.33308 2.82911 1.53419 -2.60237 -0.53543 -0.68229 1.46434 -2.75191 -2.81709 -0.67046 1.39647 -1.17692 3.04684 0.98976 0.92385 -1.13557 3.09053 3.05383 0.99440 -1.06268 -2.89005 0.35494 1.31349 -1.72471 -0.79120 2.45379 -3.04921 0.07108 -0.01564 3.10465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.000615 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.079222e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 16 16 16 18 18 18 19 19 19 22 23 25 25 25 2 3 9 4 5 10 11 12 6 14 7 22 8 9 13 16 17 18 23 19 25 26 20 21 22 23 24 27 28 29 1.0826 1.3936 1.3922 1.5012 1.393 1.354 1.3555 1.3636 1.3981 1.0812 1.4018 1.416 1.0796 1.3911 1.0836 1.0856 1.843 1.5272 1.5286 1.5338 1.5151 1.0955 1.0943 1.0889 1.4742 1.3684 1.2211 1.0871 1.8314 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 15 15 15 17 17 18 16 16 16 19 19 25 18 18 18 20 20 21 6 6 19 16 16 22 18 18 18 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 25 25 25 25 25 25 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 22 22 8 9 9 7 13 13 17 18 23 18 23 23 19 25 26 25 26 26 20 21 22 21 22 22 19 23 23 22 24 24 27 28 29 28 29 29 120.6187 120.6753 118.7027 119.7035 121.2617 118.9654 112.6193 112.7688 112.0278 106.7718 106.118 106.0357 119.5891 119.6959 120.7144 119.5577 118.9651 121.4636 120.0968 119.9181 119.9831 120.9624 119.7472 119.2873 105.462 115.1621 112.316 113.6133 106.4292 103.691 102.9943 115.5839 104.8514 115.5754 108.2887 108.8053 111.4899 112.6812 102.7967 109.0394 110.6693 110.0527 121.6197 125.3923 112.6928 107.3633 124.9905 127.6342 112.5355 110.361 111.5244 105.8495 109.9787 106.254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 22 22 5 5 7 7 6 6 8 8 15 15 15 17 17 17 23 23 23 15 15 17 17 18 18 16 16 16 25 25 25 26 26 26 16 16 16 19 19 19 26 26 26 18 18 20 20 21 21 6 6 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 23 23 23 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 22 7 22 8 9 8 9 19 23 19 23 2 13 2 13 19 25 26 19 25 26 19 25 26 22 24 22 24 22 24 20 21 22 20 21 22 20 21 22 27 28 29 27 28 29 27 28 29 6 23 6 23 6 23 16 24 16 2.8671 179.8055 -177.7894 -0.851 179.6594 0.3038 0.3164 -179.0392 -30.5699 -151.4942 88.9686 152.4213 31.497 -88.0402 0.5349 -179.1873 177.4954 -2.2268 0.3195 179.0019 -179.9612 -1.2788 178.6502 -0.842 0.0017 -179.4905 -24.2727 149.0226 154.3836 -32.3211 0.5246 179.8831 -178.9683 0.3903 153.5546 -79.4545 40.3277 -84.6541 42.3368 162.119 30.446 157.4368 -82.781 -144.0514 37.1312 101.0204 -77.797 -19.0894 162.0932 87.9077 -149.1007 -30.6753 -39.0885 83.9031 -157.6715 -161.4023 -38.4108 80.0147 -67.4341 174.5713 56.7118 52.9313 -65.0633 177.0773 174.9697 56.975 -60.8844 -165.5907 20.3307 75.2526 -98.826 -45.3356 140.5857 -174.7023 4.0743 -0.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 513 A 494 A 494 798 513 79 79 1697.3285643050 29 29 29 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 -0.0336124487 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.082574 0.000000 2.156629 1.393641 0.000000 2.715105 2.503851 1.501218 0.000000 3.409108 2.428464 1.392963 2.493874 0.000000 3.889239 2.806668 2.412115 3.780446 1.398103 0.000000 3.404154 2.422082 2.777432 4.277998 2.419347 1.401778 0.000000 4.291634 3.396841 3.856900 5.357590 3.399213 2.156002 1.079611 0.000000 2.155964 1.392244 2.396723 3.774710 2.785385 2.417744 1.391137 2.145214 0.000000 2.498595 2.789264 2.377078 1.353996 3.608201 4.758459 4.975413 6.025541 4.161659 0.000000 3.951716 3.614630 2.380378 1.355524 2.782454 4.161241 4.970489 6.021842 4.744280 2.174853 0.000000 3.308415 3.211740 2.376640 1.363556 3.193554 4.423172 4.927779 5.978373 4.427127 2.172024 2.172068 0.000000 2.482244 2.147040 3.381614 4.648058 3.868982 3.395959 2.141132 2.460802 1.083644 4.819792 5.698512 5.245780 0.000000 4.293283 3.401611 2.145130 2.682189 1.081210 2.160527 3.405443 4.302284 3.866478 3.925803 2.472273 3.257512 4.950100 0.000000 8.354418 7.285204 6.906852 8.111350 5.629248 4.544780 5.086234 4.649563 6.475873 9.214931 8.104664 8.566020 7.073359 5.664576 0.000000 7.582203 6.503115 5.998736 7.134727 4.679873 3.716052 4.471258 4.244438 5.838559 8.284269 7.093599 7.554085 6.554210 4.637828 1.085603 0.000000 8.294129 7.250474 6.626228 7.581739 5.335792 4.629663 5.481345 5.382429 6.739757 8.852606 7.536820 7.686301 7.495048 5.119658 2.375284 1.842998 0.000000 7.529737 6.457507 5.746358 6.724865 4.378689 3.703949 4.718189 4.720268 6.008344 7.845799 6.427327 7.304762 6.841222 4.115104 2.218234 1.527161 2.825539 0.000000 6.187709 5.135156 4.288368 5.198728 2.913108 2.523316 3.773872 4.101695 4.910577 6.336676 4.908586 5.803690 5.859760 2.587713 3.357757 2.395442 3.380610 1.533801 0.000000 6.352112 5.338029 4.308307 4.989421 2.950778 2.940799 4.303760 4.768002 5.318948 6.236180 4.600641 5.389347 6.330323 2.314547 3.938092 2.886160 3.248509 2.186240 1.094257 0.000000 6.001511 5.004299 4.111481 4.916640 2.865464 2.733863 3.935191 4.369031 4.914771 5.930836 4.475760 5.727651 5.873039 2.508129 4.170395 3.326547 4.450072 2.196878 1.088897 1.777778 0.000000 5.304942 4.222414 3.699311 4.917230 2.424283 1.415986 2.458061 2.696179 3.722993 5.997117 5.022494 5.485317 4.595713 2.654265 3.218180 2.336145 3.428731 2.351061 1.474208 2.123557 2.111829 0.000000 6.214886 5.151180 4.845180 6.128529 3.661564 2.474252 3.010718 2.772532 4.378435 7.203202 6.331666 6.566964 5.055568 3.933370 2.185270 1.528605 2.706818 2.402894 2.366911 2.956842 3.205984 1.368386 0.000000 6.213544 5.217392 5.208058 6.585692 4.241237 2.941043 2.937405 2.382010 4.223452 7.577061 7.007785 6.944487 4.683062 4.727519 2.717087 2.443045 3.307731 3.568867 3.551164 4.085245 4.325701 2.324689 1.221102 0.000000 8.767011 7.711766 6.836466 7.607791 5.457122 5.027529 6.155289 6.218442 7.401730 8.776031 7.096653 8.106137 8.283899 4.941861 3.054018 2.574138 3.135595 1.515121 2.579648 2.728728 3.063643 3.727125 3.780183 4.914351 0.000000 7.687063 6.633529 6.053651 7.108671 4.765406 3.974073 4.792276 4.670177 6.077939 8.111832 6.827514 7.844824 6.824463 4.641043 2.377198 2.095209 3.722822 1.095476 2.146428 3.052437 2.394130 2.736427 2.763968 3.800994 2.136758 0.000000 8.852238 7.813950 6.839944 7.484839 5.468927 5.203705 6.424656 6.587375 7.618642 8.726969 6.945601 7.816379 8.550994 4.828340 3.563844 2.925495 2.837986 2.177129 2.824166 2.537346 3.444506 3.974041 4.065863 5.178154 1.087100 3.062474 0.000000 9.124207 8.136790 7.149638 7.707622 5.880711 5.734354 6.915527 7.121340 8.017797 8.750616 6.939123 8.372093 8.940562 5.234123 4.645824 4.178594 4.911862 2.753305 3.283357 3.444627 3.145516 4.672374 5.116239 6.307817 1.831438 2.891379 2.371383 0.000000 9.665345 8.596687 7.803043 8.643171 6.419435 5.848092 6.860815 6.777025 8.167557 9.803127 8.169228 9.138215 8.984462 5.974808 2.926255 2.831361 3.341226 2.165682 3.517936 3.753803 4.017128 4.479017 4.248889 5.259064 1.088369 2.494116 1.781809 2.377927 0.000000 C12H10Cl2F3NO 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6101,-1.2291,-.7844;-3.5344,-1.1404,-.7004;-2.9588,-.0177,-.1084;-3.8391,1.0489,.4758;-1.5767,.1085,.0103;-.7463,-.9027,-.4824;-1.3155,-2.0275,-1.0954;-.6819,-2.8032,-1.4983;-2.6987,-2.1386,-1.1938;-5.0245,1.1569,-.1694;-3.265,2.2766,.4473;-4.1404,.8042,1.7829;-3.1277,-3.0116,-1.6715;-1.1577,.9844,.4859;3.7248,-1.7176,-.4878;2.9329,-1.1423,-.0184;3.2741,-1.2217,1.791;2.763,.2804,-.547;1.285,.5786,-.2659;1.1432,.9922,.7372;.8476,1.2583,-.9955;.6573,-.751,-.374;1.5559,-1.7724,-.2267;1.3283,-2.9721,-.2316;3.7489,1.2991,-.0124;2.8963,.195,-1.631;3.6105,1.4965,1.0476;3.5214,2.9092,-.8549;4.7772,.998,-.2034; 0.4404581 0.1580548 0.1324299 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= 494 RedAO= T EigKep= 1.06D-06 NBF= 494 NBsUse= 493 1.00D-06 EigRej= 7.26D-07 NBFU= 493 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= 507 507 507 507 507 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1813.59477707912 -1813.59477707909 0.000000000036 -1813.59477708 2 1.808085618034e+03 -7.676443492256e+03 2.357469895778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324084886 LenY= 11323821204 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8972 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=7542340757. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 122265 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.63D-14 1.11D-09 XBig12= 2.08D+02 8.34D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.63D-14 1.11D-09 XBig12= 4.09D+01 1.13D+00. 87 vectors produced by pass 2 Test12= 3.63D-14 1.11D-09 XBig12= 4.28D-01 9.24D-02. 87 vectors produced by pass 3 Test12= 3.63D-14 1.11D-09 XBig12= 1.67D-03 4.47D-03. 87 vectors produced by pass 4 Test12= 3.63D-14 1.11D-09 XBig12= 4.42D-06 2.16D-04. 87 vectors produced by pass 5 Test12= 3.63D-14 1.11D-09 XBig12= 8.89D-09 6.30D-06. 32 vectors produced by pass 6 Test12= 3.63D-14 1.11D-09 XBig12= 1.33D-11 3.02D-07. 3 vectors produced by pass 7 Test12= 3.63D-14 1.11D-09 XBig12= 1.88D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 557 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.068 -5.754 246.076 14.716 12.496 181.192 290.498 -11.630 282.375 13.954 16.715 214.713 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13759.600S Thu Feb 9 04:16:18 2023 -101.55580 -101.54763 -24.72271 -24.72263 -24.71816 -19.12013 -14.37942 -10.43886 -10.30161 -10.25680 -10.24120 -10.23847 -10.22360 -10.21351 -10.21263 -10.19977 -10.19410 -10.19172 -10.19052 -9.47021 -9.46199 -7.23471 -7.22632 -7.22498 -7.22489 -7.21690 -7.21679 -1.32604 -1.24036 -1.23508 -1.07206 -0.98641 -0.89664 -0.87604 -0.85761 -0.81146 -0.79124 -0.76721 -0.72876 -0.71874 -0.69517 -0.65199 -0.64153 -0.61081 -0.60497 -0.60397 -0.58969 -0.54576 -0.52535 -0.52222 -0.51103 -0.49392 -0.48468 -0.48358 -0.47916 -0.46596 -0.45655 -0.45243 -0.44696 -0.43994 -0.43632 -0.43575 -0.42482 -0.42245 -0.41981 -0.40791 -0.39111 -0.38412 -0.38246 -0.37044 -0.36435 -0.32889 -0.32101 -0.31564 -0.31153 -0.30658 -0.28514 -0.27710 -0.24839 -0.05759 -0.04314 -0.01868 -0.00579 0.00313 0.01296 0.01983 0.02714 0.02761 0.02931 0.03526 0.04580 0.04689 0.05204 0.05488 0.06135 0.06602 0.07179 0.07573 0.07793 0.08193 0.08861 0.09099 0.09388 0.09610 0.10147 0.10463 0.10744 0.11050 0.11726 0.11843 0.12117 0.12625 0.12814 0.13403 0.13912 0.14522 0.14645 0.14893 0.15242 0.15533 0.15840 0.16467 0.16803 0.17145 0.17225 0.17758 0.18416 0.19055 0.19469 0.19908 0.20057 0.20095 0.20355 0.20912 0.21332 0.21389 0.21804 0.21868 0.22327 0.22930 0.23109 0.23511 0.23690 0.24127 0.24301 0.24723 0.25529 0.25798 0.26362 0.26694 0.27081 0.27188 0.27562 0.28044 0.28384 0.29141 0.29246 0.29475 0.29711 0.30322 0.31190 0.31835 0.32465 0.33306 0.33769 0.33823 0.34644 0.34864 0.35085 0.35466 0.36461 0.37020 0.37172 0.37724 0.39131 0.39479 0.39945 0.40289 0.41678 0.41835 0.42957 0.43155 0.43866 0.44413 0.44603 0.45167 0.46236 0.46350 0.47006 0.47261 0.48013 0.48235 0.49223 0.50519 0.50833 0.51949 0.52493 0.53296 0.54913 0.55098 0.55606 0.56510 0.57482 0.58129 0.58937 0.60587 0.60820 0.61709 0.62249 0.62776 0.63222 0.64593 0.64994 0.65644 0.66395 0.67121 0.67818 0.68332 0.68904 0.69521 0.70394 0.70850 0.71679 0.72659 0.73025 0.73296 0.74298 0.74932 0.75332 0.75947 0.77441 0.79669 0.80412 0.81112 0.83767 0.84363 0.85341 0.86972 0.87211 0.88212 0.88454 0.89510 0.90055 0.91041 0.91404 0.92267 0.94190 0.94421 0.94796 0.95112 0.95594 0.96792 0.97828 1.00067 1.00952 1.01682 1.03660 1.04878 1.05032 1.05521 1.06899 1.07703 1.08700 1.09761 1.11521 1.12413 1.13284 1.14572 1.15497 1.16943 1.17262 1.20308 1.21604 1.22888 1.26364 1.28476 1.30465 1.32194 1.33390 1.33946 1.36491 1.38717 1.39207 1.41252 1.41598 1.41876 1.42551 1.44501 1.45236 1.46374 1.46836 1.48052 1.49099 1.50525 1.50869 1.51664 1.52641 1.54082 1.54572 1.55339 1.56196 1.56651 1.57716 1.58012 1.58530 1.59356 1.61247 1.63671 1.64439 1.65055 1.65562 1.68164 1.68371 1.70503 1.70657 1.71572 1.72107 1.73355 1.75138 1.76149 1.77661 1.78209 1.78862 1.81087 1.81470 1.83004 1.83929 1.84729 1.87858 1.90352 1.91357 1.92288 1.93480 1.94977 1.95652 1.96903 1.98599 2.00040 2.00227 2.01337 2.05108 2.05577 2.07309 2.09144 2.09476 2.10407 2.11253 2.13569 2.15090 2.16939 2.17645 2.19524 2.21625 2.23883 2.25524 2.27803 2.30670 2.31964 2.33274 2.34369 2.35113 2.37683 2.38528 2.40860 2.41298 2.43772 2.45722 2.47463 2.48287 2.50324 2.50852 2.52806 2.54167 2.57553 2.60151 2.61977 2.64270 2.66327 2.67520 2.68574 2.70818 2.72144 2.73997 2.75309 2.76963 2.77379 2.78526 2.78666 2.79948 2.82082 2.82984 2.84716 2.86125 2.87359 2.88681 2.90461 2.91375 2.92766 2.93269 2.96255 2.96783 2.98543 3.01700 3.04569 3.06610 3.08476 3.09653 3.11985 3.14832 3.20157 3.23584 3.30994 3.34061 3.36460 3.37157 3.39349 3.47615 3.49693 3.50822 3.51212 3.57374 3.61406 3.66967 3.71101 3.72534 3.74232 3.75088 3.75746 3.76331 3.77092 3.77711 3.78526 3.89140 3.90804 3.91746 3.92613 3.96083 4.00800 4.02947 4.03166 4.05669 4.10036 4.15794 4.15870 4.16983 4.19819 4.21949 4.29476 4.69280 4.84281 4.87777 4.89973 4.92490 5.06248 5.10085 5.26579 5.77326 6.31909 6.33820 6.36115 6.38727 6.39082 6.41085 6.46103 6.71734 6.72870 9.77271 9.81153 23.49876 23.63847 23.76796 23.81602 23.83502 23.87682 23.89735 23.93984 23.95023 24.05812 24.08088 24.17546 25.90040 25.99185 26.03538 26.04805 26.49348 26.62695 35.57332 50.02603 66.74962 66.76010 66.81053 215.76878 215.81687 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.175294 -0.262007 -0.203084 0.753212 0.180230 -0.472209 0.114684 0.174602 -0.447805 -0.134310 -0.133666 -0.092943 0.172663 0.177820 0.265446 -0.203653 -0.085268 0.434117 -0.758045 0.222483 0.225364 0.328525 0.071342 -0.432614 -0.840638 0.220683 0.246680 0.062724 0.240372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 9 10 11 12 16 17 18 19 22 23 24 25 28 C C C C C C C F F F C Cl C C N C O C Cl -0.086713 -0.203084 0.753212 0.358050 -0.472209 0.289286 -0.275142 -0.134310 -0.133666 -0.092943 0.061793 -0.085268 0.654801 -0.310197 0.328525 0.071342 -0.432614 -0.353586 0.062724 -0.00000 8.58363087e-01 2.53335806e-01 -1.15380059e+00 2.78067812e+02 -5.75412270e+00 2.46076100e+02 1.47160510e+01 1.24960280e+01 1.81191655e+02 -6.7051 -0.0007 -0.0005 -0.0003 5.3707 13.6862 23.8077 24.4433 44.2872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5844 24.1317 44.2292 56.3823 79.1056 107.4217 125.2218 135.6276 165.6490 181.0807 222.9927 228.7543 273.7336 298.4053 319.2245 332.8313 357.6442 384.5629 437.3305 461.6512 469.4890 517.4084 548.2682 573.8750 608.0103 642.7175 658.1763 666.3063 687.5511 707.2135 735.1977 743.5365 780.1502 811.6727 825.8631 873.3280 909.0155 930.5180 934.2157 980.6500 1007.3169 1013.5791 1045.8428 1048.5511 1073.3075 1100.7763 1110.9867 1115.7174 1126.7579 1152.8684 1205.6277 1208.9763 1228.5278 1242.6905 1248.9561 1280.8548 1302.1071 1302.8282 1331.7256 1336.3738 1351.5349 1365.4269 1392.4331 1428.4206 1479.8846 1484.4886 1513.6049 1526.8724 1626.9028 1648.4643 1717.2812 3040.1074 3050.3464 3102.7217 3127.5780 3158.8711 3170.2216 3185.7470 3205.5864 3217.7098 3234.3363 16.7635 12.3746 8.6760 11.3863 6.8533 4.8391 7.7309 6.6075 3.9834 10.5293 4.6707 8.2097 10.9438 5.1198 5.8574 6.2889 7.3153 7.3389 5.3523 3.9842 3.6643 7.3083 5.9059 10.7856 6.2469 6.5542 7.7516 6.3421 8.0301 1.9677 5.3081 7.0865 4.7651 1.5940 5.5512 2.0838 1.5724 1.8501 1.4705 5.2564 1.3380 6.1860 1.8811 6.1946 5.0409 2.2107 2.7597 3.3425 2.7480 2.2464 1.1508 1.2136 1.3056 1.3062 2.8345 1.2553 1.4761 1.8034 2.8142 4.0056 1.3675 1.5028 1.8796 1.9971 1.4588 1.9303 1.1380 2.2941 6.0290 5.3887 11.4522 1.0794 1.0708 1.0578 1.1007 1.0899 1.1117 1.0897 1.0947 1.0914 1.0934 0.0055 0.0042 0.0100 0.0213 0.0253 0.0329 0.0714 0.0716 0.0644 0.2034 0.1368 0.2531 0.4831 0.2686 0.3517 0.4105 0.5513 0.6395 0.6031 0.5003 0.4759 1.1527 1.0460 2.0928 1.3606 1.5952 1.9784 1.6589 2.2366 0.5798 1.6904 2.3083 1.7088 0.6187 2.2308 0.9364 0.7655 0.9438 0.7562 2.9783 0.7999 3.7443 1.2122 4.0128 3.4214 1.5782 2.0069 2.4515 2.0556 1.7591 0.9856 1.0451 1.1610 1.1884 2.6051 1.2134 1.4745 1.8035 2.9406 4.2148 1.4717 1.6508 2.1472 2.4009 1.8823 2.5062 1.5360 3.1512 9.4020 8.6277 19.8986 5.8776 5.8701 6.0001 6.3438 6.4079 6.5827 6.5162 6.6274 6.6578 6.7392 0.2112 0.2689 1.1409 1.7378 8.1648 10.6859 3.6908 1.7155 0.9358 4.2522 1.3020 2.9669 0.9055 1.7785 15.6223 1.5559 5.7816 2.8194 14.2124 3.6602 2.1017 20.1622 15.3771 7.4101 60.5582 5.8835 14.0016 56.2137 11.7422 49.9895 75.9881 4.1877 12.7727 53.1539 20.2969 16.1668 62.3623 7.8516 6.8324 89.1722 1.8200 15.6505 26.2810 384.3428 281.1000 12.7765 128.1604 151.0394 37.8316 10.3200 9.7614 17.4216 16.8740 14.7307 209.7919 44.7556 26.5138 72.6180 515.6235 7.4590 55.4562 1.9642 157.3394 80.1642 49.3105 182.7168 67.5446 43.1211 40.8344 39.4744 852.5624 2.0441 27.3729 8.0290 8.3014 1.6846 1.2067 6.1390 1.6797 1.3468 0.8679 0.02 0.05 -0.11 0.02 0.05 -0.08 -0.00 0.01 0.02 -0.04 -0.06 0.07 -0.00 0.01 0.05 0.00 0.04 -0.01 0.02 0.08 -0.09 0.04 0.11 -0.13 0.02 0.08 -0.13 0.12 0.19 -0.19 0.06 -0.10 0.51 -0.38 -0.37 -0.06 0.04 0.11 -0.19 -0.01 -0.03 0.11 -0.01 -0.03 0.10 -0.01 0.01 0.06 -0.03 0.10 0.07 0.02 -0.02 -0.02 0.02 0.03 -0.03 0.03 0.07 -0.05 0.03 0.01 -0.06 0.00 0.03 0.02 -0.02 0.02 0.08 -0.04 0.03 0.13 0.04 -0.01 -0.07 0.01 -0.08 -0.01 0.03 0.08 -0.09 0.13 -0.07 -0.21 0.04 -0.07 -0.02 0.01 0.03 -0.15 0.01 0.04 -0.15 -0.01 -0.01 -0.04 -0.01 -0.08 0.08 -0.01 0.01 -0.03 0.00 0.06 -0.11 0.03 0.11 -0.22 0.05 0.15 -0.28 0.03 0.10 -0.24 -0.14 -0.21 0.30 -0.13 -0.02 -0.06 0.26 -0.06 0.15 0.04 0.13 -0.32 -0.02 -0.03 0.05 -0.01 -0.03 0.19 -0.04 0.01 0.10 -0.18 0.09 0.13 0.03 -0.01 0.02 0.02 0.04 -0.08 -0.02 0.08 -0.10 0.08 0.02 -0.13 0.00 0.05 -0.07 -0.03 0.03 0.03 -0.07 0.04 0.05 0.03 -0.01 0.03 0.10 -0.07 0.04 -0.06 0.08 0.01 0.19 -0.07 -0.12 0.03 -0.08 0.16 0.01 0.12 -0.31 -0.00 0.09 -0.20 -0.05 0.03 -0.03 -0.09 -0.01 -0.03 -0.05 0.00 0.12 -0.02 0.04 0.10 0.02 0.09 -0.05 0.05 0.12 -0.06 0.03 0.12 -0.20 -0.11 -0.08 0.01 -0.15 0.02 -0.07 -0.03 0.00 -0.01 0.07 0.17 -0.32 -0.08 -0.05 0.23 -0.08 -0.03 -0.14 -0.00 -0.03 -0.01 0.28 -0.07 -0.07 -0.03 -0.01 0.03 -0.00 0.01 0.17 0.08 -0.01 0.19 -0.06 0.03 0.22 -0.03 0.02 0.19 -0.04 0.01 0.15 -0.07 0.01 0.21 0.04 -0.04 -0.07 -0.15 -0.00 0.01 0.16 -0.04 -0.05 -0.01 -0.03 -0.03 0.02 -0.06 -0.18 -0.04 -0.18 0.26 -0.04 -0.11 0.19 -0.07 -0.03 0.05 -0.13 -0.04 -0.02 -0.07 0.06 -0.02 -0.04 0.06 0.02 -0.02 -0.01 0.13 -0.00 -0.01 0.15 -0.01 -0.10 0.22 -0.11 -0.12 -0.07 -0.19 -0.01 -0.06 -0.17 0.01 -0.02 0.01 -0.17 0.31 -0.09 0.12 -0.12 -0.04 0.09 -0.14 -0.02 0.06 -0.08 0.05 -0.07 -0.10 -0.02 0.09 0.02 -0.03 0.09 0.02 -0.04 0.05 0.04 -0.02 0.11 0.04 -0.03 0.09 -0.02 -0.03 0.08 -0.07 -0.02 0.08 -0.10 0.02 0.01 0.11 -0.00 0.17 0.02 -0.10 0.07 0.09 0.39 0.00 0.01 0.01 -0.14 0.28 -0.01 -0.08 0.16 -0.01 -0.04 0.06 0.00 0.01 -0.04 0.01 -0.01 0.00 0.01 0.06 -0.15 -0.01 0.04 -0.13 -0.02 -0.00 -0.04 -0.02 -0.01 -0.03 -0.02 -0.04 0.06 -0.01 0.00 0.03 -0.01 -0.00 0.04 0.03 -0.06 -0.00 -0.03 -0.08 0.13 0.02 0.10 -0.23 -0.08 -0.10 -0.04 -0.02 -0.03 -0.03 0.08 0.01 -0.05 0.06 -0.04 -0.11 0.03 0.03 -0.30 -0.06 0.17 -0.37 0.12 -0.06 -0.44 0.00 0.03 -0.17 -0.06 0.02 0.08 -0.15 0.03 0.36 -0.00 -0.04 0.02 0.20 -0.07 -0.08 -0.07 -0.13 0.02 -0.01 0.02 0.14 0.02 0.00 0.05 0.06 -0.02 0.11 0.06 0.01 0.08 0.04 0.04 0.05 -0.05 -0.00 0.01 0.04 0.09 0.02 0.05 0.09 0.02 0.07 0.09 0.02 0.08 0.11 0.00 0.07 0.04 0.06 -0.04 -0.11 -0.04 -0.15 0.04 0.00 -0.09 0.00 -0.00 0.09 0.02 0.08 0.03 0.11 0.00 0.03 -0.12 0.06 0.04 -0.06 -0.01 -0.09 0.00 0.02 0.10 -0.08 -0.07 0.13 0.02 -0.00 0.20 0.02 0.01 0.14 0.05 0.02 0.06 0.05 0.01 0.01 0.01 -0.03 -0.03 0.01 -0.06 0.20 -0.12 -0.20 0.02 -0.14 -0.08 0.46 -0.24 -0.14 -0.07 -0.03 0.05 0.17 -0.06 -0.48 -0.01 -0.02 -0.06 -0.02 -0.05 0.01 -0.03 -0.14 0.20 0.01 -0.04 0.05 -0.03 -0.18 0.26 -0.03 -0.08 0.07 -0.01 0.03 -0.14 0.00 0.12 -0.30 -0.01 0.03 -0.14 0.07 -0.02 -0.05 0.12 -0.09 -0.09 -0.12 0.20 0.06 -0.01 0.11 -0.30 -0.02 -0.25 0.38 -0.01 -0.02 -0.03 -0.02 0.00 -0.08 -0.05 0.16 -0.06 -0.04 -0.02 -0.12 -0.03 -0.02 -0.08 0.01 0.01 -0.09 -0.08 -0.06 -0.08 -0.02 -0.04 0.01 -0.02 -0.03 0.00 -0.02 -0.03 0.07 0.02 -0.08 -0.11 -0.06 -0.02 -0.13 0.10 -0.18 -0.08 0.10 0.04 0.12 -0.00 -0.11 -0.19 -0.05 0.11 -0.22 -0.05 0.06 -0.15 -0.03 0.06 -0.17 -0.00 0.02 -0.05 -0.03 0.01 -0.09 -0.04 -0.07 0.06 -0.06 -0.13 0.18 -0.08 -0.23 0.35 -0.06 -0.04 0.04 -0.06 0.08 0.07 -0.02 0.03 0.05 0.12 -0.15 -0.05 -0.06 -0.07 0.10 -0.03 0.02 -0.11 -0.00 -0.01 -0.01 -0.02 -0.00 -0.05 -0.01 0.18 -0.04 -0.06 -0.03 -0.08 -0.04 -0.05 0.08 0.05 -0.09 0.11 -0.12 -0.03 0.15 -0.04 -0.07 0.10 -0.00 -0.05 0.01 0.05 -0.06 -0.04 0.06 -0.11 -0.16 -0.18 -0.03 -0.10 0.25 -0.22 -0.11 0.09 0.02 0.12 0.01 -0.17 -0.35 -0.02 -0.19 0.15 -0.01 -0.13 0.06 -0.03 -0.07 -0.03 0.03 -0.04 -0.01 -0.04 0.01 -0.09 -0.01 0.04 -0.08 0.02 0.02 -0.08 0.04 0.05 -0.11 0.02 -0.07 0.01 0.03 0.06 0.02 0.14 -0.08 -0.03 0.05 -0.01 -0.01 0.05 -0.11 0.05 -0.07 0.03 -0.12 -0.07 0.03 -0.02 -0.05 0.03 0.01 -0.03 -0.05 0.01 -0.05 0.04 0.05 -0.02 0.06 0.22 0.06 -0.16 0.32 -0.04 0.22 0.39 -0.03 0.08 -0.02 -0.06 0.06 0.03 -0.11 0.07 0.08 0.10 -0.01 -0.13 -0.22 0.03 0.03 0.35 -0.05 -0.09 0.01 0.04 -0.01 0.04 -0.06 -0.37 -0.08 -0.16 0.36 -0.07 -0.08 0.17 -0.04 -0.02 0.03 -0.03 0.01 0.02 -0.03 0.04 -0.17 -0.03 0.05 -0.20 -0.07 0.07 -0.22 -0.09 0.11 -0.32 -0.08 -0.01 -0.01 -0.02 0.02 0.01 -0.00 -0.01 -0.00 -0.06 0.06 0.03 -0.10 -0.02 0.04 -0.01 0.07 -0.23 -0.04 -0.08 0.12 -0.02 -0.05 0.12 0.25 0.24 0.09 0.00 -0.07 0.09 0.01 -0.04 0.09 0.00 -0.16 0.14 0.06 0.06 0.16 -0.02 -0.01 -0.09 -0.04 -0.03 -0.03 -0.04 -0.03 -0.27 0.01 -0.10 0.09 -0.01 -0.07 0.08 0.01 -0.08 0.08 -0.04 -0.16 0.05 0.01 -0.11 0.09 0.05 0.08 0.14 0.05 0.06 0.07 0.10 0.06 0.03 0.05 0.02 0.01 0.10 0.03 -0.03 0.03 -0.01 -0.07 -0.01 0.01 -0.06 -0.03 0.00 -0.10 -0.01 0.04 0.01 0.07 -0.11 -0.06 -0.09 0.09 0.04 0.01 -0.00 -0.00 -0.07 0.06 0.04 0.13 0.02 -0.04 0.04 0.03 -0.10 0.01 -0.01 -0.10 -0.07 0.07 -0.11 -0.05 0.02 0.03 -0.02 -0.09 0.22 0.07 -0.41 0.37 -0.09 0.13 0.48 0.03 -0.07 -0.11 0.02 -0.06 -0.03 0.01 -0.06 0.17 -0.07 0.01 0.08 -0.15 0.15 0.01 -0.15 0.05 0.06 -0.00 -0.03 -0.00 -0.06 -0.00 0.17 -0.10 0.09 0.12 -0.09 0.05 0.05 -0.01 0.03 0.02 -0.03 0.04 0.04 0.02 -0.05 -0.09 -0.03 -0.10 -0.14 -0.14 -0.06 -0.12 -0.20 -0.10 -0.15 -0.16 0.03 -0.04 -0.03 -0.02 0.01 -0.10 0.07 0.04 -0.08 0.07 0.03 -0.24 0.06 -0.02 0.07 -0.07 -0.11 0.09 0.03 0.14 0.05 0.00 0.11 0.06 -0.10 0.15 -0.01 -0.01 0.00 -0.02 -0.11 -0.00 -0.06 -0.22 0.04 -0.03 -0.06 0.05 0.01 -0.14 -0.15 0.07 -0.09 0.02 0.18 -0.11 0.05 0.06 0.06 -0.20 -0.06 -0.15 0.00 0.28 0.02 -0.16 0.07 0.22 -0.02 0.02 0.05 -0.41 -0.04 -0.19 -0.10 -0.05 -0.09 -0.07 -0.15 -0.05 -0.04 -0.17 0.02 0.02 -0.09 -0.00 -0.10 0.03 0.02 -0.04 0.06 -0.01 -0.02 0.08 -0.02 0.03 0.06 -0.04 -0.05 -0.25 0.26 0.19 0.02 -0.07 -0.04 -0.18 0.11 0.04 0.11 -0.07 -0.06 -0.13 0.03 -0.14 0.17 0.05 -0.07 0.15 0.03 -0.10 -0.07 0.01 -0.09 0.14 0.03 0.02 0.12 -0.03 0.07 0.14 -0.18 0.13 0.11 0.08 0.18 0.09 -0.02 -0.08 0.17 0.00 -0.04 0.34 -0.03 0.19 0.11 0.00 0.10 0.14 0.14 0.01 0.06 0.01 0.09 -0.04 -0.11 0.00 0.13 0.04 0.14 0.04 -0.28 0.40 0.05 -0.12 0.19 -0.00 0.02 -0.02 -0.02 0.02 -0.03 -0.01 0.10 -0.08 0.01 0.06 0.03 0.09 0.14 -0.16 0.14 0.25 -0.29 0.09 0.01 -0.02 -0.04 0.09 0.02 -0.02 0.03 -0.02 0.03 -0.05 -0.03 0.12 0.01 -0.04 -0.03 0.13 -0.13 -0.01 -0.08 -0.02 -0.01 -0.07 -0.02 -0.03 -0.00 -0.03 -0.04 -0.06 -0.07 -0.01 -0.08 -0.02 0.04 0.13 -0.10 -0.09 -0.24 -0.13 -0.01 -0.08 0.29 -0.01 -0.10 0.08 0.04 -0.12 -0.01 -0.12 0.01 -0.02 -0.03 -0.07 -0.06 -0.27 0.02 -0.04 0.03 0.08 -0.01 -0.09 0.05 0.13 -0.02 -0.04 0.17 -0.02 -0.01 0.08 0.01 0.01 0.01 0.04 0.02 0.00 -0.00 0.01 -0.04 -0.03 -0.01 -0.02 -0.03 0.02 -0.09 -0.02 0.04 -0.13 -0.04 0.02 -0.03 0.08 -0.06 -0.06 -0.03 0.05 0.04 0.06 -0.01 0.00 -0.06 0.04 -0.03 0.00 0.01 -0.05 -0.03 0.26 -0.05 -0.05 0.18 0.01 -0.01 -0.05 -0.00 -0.16 0.11 0.00 -0.18 0.11 -0.08 -0.26 0.28 -0.16 -0.19 -0.06 -0.23 -0.06 0.02 0.09 0.06 0.11 0.05 0.30 0.07 0.05 0.01 -0.09 -0.08 -0.18 0.05 0.00 0.24 -0.17 -0.03 -0.01 -0.15 0.04 -0.07 -0.25 -0.29 -0.08 0.01 0.15 -0.07 -0.02 0.13 -0.02 -0.01 0.03 -0.01 0.04 -0.10 -0.02 -0.15 0.31 -0.02 -0.03 0.06 -0.07 0.09 -0.13 -0.08 0.22 -0.40 -0.09 -0.02 0.11 -0.05 0.16 -0.03 -0.09 0.07 -0.10 0.15 -0.22 -0.12 -0.10 -0.04 0.14 -0.03 -0.24 0.48 0.05 0.01 0.01 0.04 0.01 -0.00 0.01 0.00 0.01 0.06 0.02 0.02 0.04 0.01 -0.00 0.03 -0.08 0.03 0.06 0.07 0.05 0.02 0.01 -0.12 0.03 0.02 -0.04 0.02 0.02 0.03 0.07 0.02 0.03 0.08 0.03 0.02 0.09 0.03 0.03 -0.01 -0.01 -0.00 0.07 0.03 0.01 0.22 -0.20 -0.21 0.21 -0.13 -0.09 0.03 -0.03 -0.02 -0.03 0.09 0.01 0.03 -0.14 0.07 0.05 -0.08 -0.05 0.23 -0.14 -0.06 0.30 -0.06 -0.10 0.25 -0.18 0.01 -0.04 0.16 0.04 -0.18 0.18 0.12 0.01 0.11 0.02 0.23 -0.20 0.06 0.06 -0.19 0.14 -0.04 0.07 0.02 -0.07 0.02 0.03 0.03 -0.01 0.04 -0.13 0.01 -0.02 -0.11 0.01 -0.02 -0.13 -0.07 0.01 -0.12 0.04 0.02 -0.00 0.00 -0.13 -0.03 0.00 -0.03 -0.09 0.01 -0.04 -0.09 -0.04 -0.06 -0.16 -0.04 -0.02 -0.03 -0.07 -0.05 0.01 -0.01 0.01 -0.12 -0.11 -0.11 -0.13 -0.17 0.05 -0.13 -0.12 -0.01 -0.08 -0.08 -0.05 0.03 0.04 0.02 -0.08 -0.17 -0.11 -0.02 -0.15 -0.03 -0.06 -0.13 -0.10 -0.12 -0.17 -0.10 -0.10 -0.09 -0.08 0.09 -0.02 -0.10 -0.13 0.13 0.16 0.10 0.11 0.05 -0.11 -0.08 -0.09 -0.07 -0.16 -0.13 0.02 -0.09 -0.04 0.07 -0.03 -0.02 -0.04 0.02 -0.08 0.19 0.01 0.08 0.12 0.05 0.01 0.10 0.25 -0.08 0.17 -0.08 -0.13 0.00 0.02 0.24 0.01 0.04 0.05 -0.09 0.05 -0.01 0.19 0.07 0.11 0.24 0.09 0.08 0.21 0.13 0.10 -0.02 0.02 -0.02 0.21 0.15 0.08 -0.09 -0.15 -0.20 -0.10 -0.09 -0.11 -0.15 -0.06 -0.06 -0.02 -0.02 -0.01 -0.17 0.06 0.07 -0.06 0.18 0.02 0.00 0.15 0.05 0.10 0.23 0.07 0.03 -0.06 0.04 0.06 -0.05 -0.15 -0.02 -0.01 0.14 0.16 0.09 0.05 0.18 -0.16 0.09 -0.29 0.08 0.14 -0.03 -0.13 0.04 -0.00 -0.04 -0.02 0.01 -0.01 0.04 0.02 -0.08 -0.12 0.07 -0.04 0.02 0.22 -0.21 0.12 0.04 0.13 0.20 -0.03 0.03 -0.10 -0.02 -0.00 -0.02 0.14 -0.03 0.02 -0.11 -0.03 -0.03 0.01 -0.11 -0.12 -0.33 -0.06 -0.06 0.01 0.01 0.01 -0.05 0.03 0.18 0.03 0.09 -0.11 0.03 0.08 -0.11 0.02 0.10 -0.15 0.00 0.02 -0.03 0.01 -0.05 0.09 -0.00 0.05 -0.12 0.01 0.07 -0.15 0.00 0.08 -0.18 -0.01 -0.11 0.22 -0.06 -0.11 0.05 0.10 -0.02 0.07 -0.06 0.07 -0.05 -0.04 -0.28 0.58 0.03 -0.23 0.41 -0.06 -0.01 -0.01 -0.03 -0.01 0.03 -0.01 0.01 -0.04 0.00 0.00 0.06 -0.01 0.00 -0.01 -0.07 0.11 -0.06 0.00 -0.08 -0.10 -0.02 -0.01 0.07 -0.03 -0.03 0.05 0.03 -0.04 -0.01 0.05 0.01 0.02 0.02 0.01 0.06 0.12 0.04 0.03 -0.00 0.01 -0.01 0.03 0.00 -0.05 0.03 -0.06 -0.05 0.02 -0.04 -0.01 -0.03 -0.02 0.03 -0.02 -0.01 0.00 -0.04 0.09 0.02 -0.03 0.07 0.06 0.03 0.06 0.07 0.10 0.12 0.08 0.06 0.01 -0.03 0.02 0.02 -0.05 -0.02 -0.02 0.01 0.05 0.00 0.03 0.12 0.03 -0.12 -0.09 0.15 -0.05 -0.08 0.04 -0.01 -0.08 -0.02 0.07 -0.00 0.03 -0.07 -0.02 0.04 0.23 -0.09 -0.03 -0.06 -0.39 0.06 -0.14 0.03 -0.14 -0.24 -0.03 -0.06 -0.11 -0.06 -0.11 -0.02 0.02 -0.14 0.00 0.16 0.03 0.07 0.04 0.08 0.23 0.51 0.12 0.10 -0.00 0.03 -0.02 0.08 -0.04 -0.26 -0.04 -0.18 0.26 -0.04 -0.09 0.13 -0.03 0.05 -0.13 -0.02 0.05 -0.13 -0.01 0.01 0.01 0.02 -0.09 0.25 -0.01 0.05 0.03 -0.00 0.17 -0.21 0.00 0.06 -0.08 -0.18 -0.15 0.03 0.14 0.02 0.21 0.05 0.12 -0.18 0.06 0.15 -0.30 -0.06 0.12 -0.17 0.27 0.22 -0.05 0.11 0.07 -0.13 0.02 -0.00 0.08 -0.03 0.10 -0.01 -0.07 -0.03 -0.03 -0.13 -0.07 -0.02 -0.10 -0.04 -0.02 0.06 -0.05 -0.07 0.09 -0.04 -0.15 -0.14 0.00 0.03 0.03 0.04 -0.01 -0.04 0.17 -0.02 0.13 0.01 0.01 -0.00 -0.03 0.01 -0.01 -0.03 -0.10 0.05 -0.06 0.10 0.05 -0.06 0.09 0.02 0.00 0.02 0.04 0.07 -0.06 -0.01 -0.02 0.04 -0.07 -0.06 0.08 0.00 -0.09 0.05 0.06 -0.01 -0.03 0.01 0.00 -0.12 -0.05 -0.10 0.10 0.10 0.12 0.06 -0.03 -0.01 -0.15 -0.02 0.13 -0.33 0.05 0.04 -0.12 -0.37 -0.32 0.11 -0.16 -0.09 0.19 -0.01 0.01 -0.09 0.06 -0.14 0.02 0.08 0.02 0.02 0.15 -0.08 0.07 0.18 0.17 0.10 -0.09 0.07 -0.11 -0.12 0.11 0.14 0.17 0.06 -0.04 -0.02 -0.06 0.01 0.09 -0.27 0.04 -0.14 -0.01 -0.01 -0.00 0.05 -0.01 0.03 0.03 0.12 -0.11 -0.23 -0.16 -0.12 -0.14 -0.11 -0.10 -0.08 -0.06 0.19 0.10 0.07 -0.15 0.01 -0.01 -0.05 0.09 0.05 0.01 0.11 0.03 0.11 0.18 0.03 0.02 -0.10 -0.01 0.28 -0.12 0.25 0.06 0.34 -0.15 -0.24 -0.14 -0.05 0.20 -0.19 -0.01 -0.29 0.06 0.01 0.09 0.05 -0.08 0.01 0.01 -0.17 0.02 0.00 0.08 0.01 0.06 -0.03 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 -0.06 -0.02 0.00 -0.03 -0.01 0.01 -0.01 -0.07 -0.12 -0.01 -0.08 0.04 0.06 0.03 0.03 0.02 0.18 -0.04 0.09 0.02 0.04 -0.00 -0.01 -0.00 0.05 0.02 -0.01 -0.17 -0.07 -0.08 -0.18 -0.03 -0.04 -0.06 -0.07 -0.05 0.03 -0.00 0.00 -0.03 -0.08 -0.04 0.15 0.01 0.03 0.02 0.12 0.04 -0.07 0.09 -0.04 -0.00 0.08 0.07 0.05 -0.01 0.03 -0.01 0.04 -0.01 -0.03 -0.00 -0.00 0.15 0.01 0.05 -0.16 0.00 -0.06 0.25 0.18 0.16 0.19 -0.00 0.29 -0.03 0.00 -0.13 -0.10 -0.09 0.13 -0.03 -0.04 0.01 -0.22 0.07 -0.06 0.11 -0.10 -0.15 0.17 -0.00 -0.06 0.19 0.01 0.10 -0.09 0.09 -0.03 -0.18 -0.03 -0.11 -0.16 -0.33 0.15 -0.07 -0.02 -0.10 0.02 -0.01 0.02 -0.21 -0.09 -0.16 0.07 -0.02 0.24 0.10 -0.03 -0.05 0.09 0.13 -0.28 0.03 -0.07 0.03 0.07 0.14 0.01 -0.10 -0.13 0.33 -0.10 0.05 -0.10 0.05 0.36 -0.46 -0.07 -0.19 -0.02 0.12 0.05 0.03 -0.09 -0.09 -0.05 -0.07 0.04 0.14 -0.10 -0.19 -0.01 0.07 0.19 -0.09 -0.00 -0.05 0.05 0.04 -0.00 0.05 -0.00 0.00 -0.02 0.03 -0.05 0.02 -0.01 -0.08 -0.01 0.01 -0.14 0.02 0.03 0.00 0.04 -0.06 -0.03 -0.07 0.01 0.09 -0.01 0.01 0.11 -0.00 0.01 -0.01 0.00 0.06 -0.08 0.02 0.01 0.00 0.00 0.00 0.01 -0.00 0.02 0.01 0.00 0.01 0.16 -0.04 0.03 -0.10 -0.05 0.15 -0.16 0.07 0.07 -0.09 -0.07 0.13 0.14 0.09 -0.01 0.14 -0.08 -0.16 0.07 0.07 -0.05 0.06 0.28 -0.14 -0.18 -0.12 0.02 0.05 0.11 -0.09 -0.02 0.06 0.00 0.09 -0.15 -0.05 -0.22 -0.14 0.05 0.15 0.15 -0.02 0.18 0.10 -0.02 0.16 0.14 -0.01 -0.02 -0.04 0.05 0.14 -0.11 0.06 -0.02 -0.02 0.20 -0.12 0.05 -0.15 0.01 0.13 0.03 -0.06 0.02 -0.02 -0.07 0.17 -0.06 -0.09 -0.05 0.00 0.25 -0.11 0.08 0.01 -0.10 -0.06 0.13 -0.10 0.01 -0.09 0.05 0.02 0.21 0.01 -0.02 -0.15 0.04 -0.03 0.05 0.03 -0.11 0.12 -0.09 -0.05 0.06 0.05 -0.09 -0.09 -0.06 0.01 -0.11 0.10 0.11 -0.04 -0.03 0.05 0.03 -0.25 0.10 0.13 0.08 -0.00 -0.04 -0.07 0.06 0.02 -0.05 -0.01 -0.06 0.13 0.07 0.17 0.04 -0.04 -0.09 -0.12 -0.17 0.08 0.12 -0.11 0.14 0.14 -0.00 -0.02 -0.03 0.07 0.15 -0.15 0.06 -0.00 -0.03 0.25 -0.24 0.09 -0.19 0.11 0.23 0.01 -0.05 -0.08 -0.08 -0.07 0.17 -0.03 -0.11 -0.06 0.05 0.25 -0.09 0.15 0.03 -0.13 -0.06 0.14 -0.08 0.01 -0.08 0.04 0.08 0.24 0.07 -0.18 -0.02 0.13 -0.17 0.00 0.02 0.06 -0.06 -0.17 0.10 -0.12 -0.05 0.09 -0.15 -0.06 0.20 -0.07 0.11 0.02 0.09 0.05 -0.15 0.07 -0.18 -0.01 0.14 0.07 0.09 0.06 0.10 -0.15 -0.13 0.03 -0.03 0.10 -0.08 0.12 0.12 -0.01 -0.01 -0.09 -0.09 -0.25 -0.03 -0.06 -0.23 -0.03 -0.05 0.01 -0.00 0.03 -0.07 0.06 -0.07 0.05 0.27 0.01 0.10 0.19 0.05 -0.03 0.26 0.06 0.12 0.09 -0.05 -0.07 -0.10 0.06 0.05 -0.16 -0.01 0.04 -0.16 0.10 -0.06 0.13 -0.07 -0.08 -0.12 0.07 -0.02 0.05 -0.03 0.05 -0.14 0.14 0.02 0.29 -0.54 -0.00 0.05 -0.07 -0.00 -0.08 0.16 -0.00 0.01 -0.01 0.01 0.03 -0.08 0.00 -0.05 0.08 0.00 0.03 -0.06 0.01 0.23 -0.46 -0.01 -0.06 0.13 -0.02 -0.00 0.00 0.01 0.01 0.01 0.02 -0.01 -0.03 -0.01 0.08 -0.12 0.02 0.23 -0.46 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.01 -0.05 0.02 -0.01 -0.02 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 -0.00 0.03 0.01 0.01 0.03 -0.03 -0.00 0.04 0.02 0.02 -0.01 0.14 0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.03 -0.00 0.00 -0.01 0.01 0.06 -0.05 0.05 -0.04 -0.00 0.10 0.01 0.12 -0.01 0.04 0.14 0.01 -0.01 -0.01 -0.01 -0.00 0.08 -0.16 -0.09 -0.17 -0.04 0.07 -0.33 0.05 -0.36 -0.11 0.18 0.03 -0.11 -0.04 0.06 0.04 0.27 -0.06 0.08 -0.08 0.15 -0.27 0.21 0.14 0.19 -0.15 0.05 -0.25 0.19 -0.03 0.07 -0.05 0.15 -0.26 0.16 0.03 0.04 0.03 0.05 -0.07 -0.03 0.03 0.02 -0.02 -0.08 0.09 0.04 0.07 0.08 0.05 0.03 0.01 0.04 -0.11 -0.02 -0.01 -0.03 0.05 -0.04 -0.12 -0.21 -0.11 -0.13 -0.03 -0.12 0.13 0.14 -0.03 -0.01 -0.08 0.18 -0.13 -0.20 -0.15 0.08 0.10 0.00 0.18 0.31 0.07 0.00 0.05 0.09 -0.00 -0.00 -0.02 -0.07 0.05 -0.02 0.11 0.30 0.03 0.13 0.30 0.02 0.12 0.27 -0.01 0.13 0.07 -0.01 0.06 -0.14 -0.02 -0.03 -0.17 0.01 -0.04 -0.17 0.03 -0.10 -0.04 -0.01 -0.16 -0.15 0.01 -0.01 0.03 -0.02 -0.03 -0.17 0.10 -0.03 0.01 0.01 -0.03 -0.03 -0.01 0.03 -0.02 -0.03 -0.01 0.02 0.00 0.06 -0.01 0.01 0.06 0.01 0.01 -0.03 0.03 0.03 -0.03 0.05 -0.01 -0.04 -0.04 -0.03 -0.05 -0.00 -0.04 0.03 0.04 -0.01 -0.01 -0.02 0.06 0.03 -0.05 -0.07 0.02 0.02 -0.00 -0.16 -0.45 -0.35 0.05 -0.21 -0.27 -0.01 0.01 0.04 -0.03 -0.01 0.06 -0.06 0.03 0.03 -0.29 0.14 -0.05 0.09 -0.06 -0.15 0.07 0.03 -0.10 -0.01 0.03 0.35 0.03 0.03 -0.08 -0.04 0.13 -0.04 -0.19 0.26 0.01 0.12 0.12 -0.02 0.01 -0.02 0.02 -0.06 0.11 -0.15 -0.03 -0.22 0.42 -0.01 0.04 -0.10 0.01 -0.06 0.08 -0.00 -0.00 0.01 0.02 -0.01 -0.01 0.02 -0.05 0.09 0.00 0.06 -0.08 -0.02 -0.19 0.37 0.00 0.03 -0.05 -0.03 0.00 -0.01 0.01 0.02 0.00 0.01 -0.01 -0.01 0.01 -0.33 0.61 0.01 0.11 -0.22 -0.06 -0.04 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.14 -0.11 0.19 0.13 0.10 0.01 -0.12 0.10 0.09 -0.02 -0.01 0.01 -0.19 0.06 0.04 -0.18 -0.02 0.03 0.03 -0.12 -0.10 0.10 -0.16 0.07 0.03 0.01 -0.02 0.12 -0.01 0.07 -0.05 -0.09 0.01 0.02 0.03 -0.13 -0.25 -0.03 0.30 -0.11 0.14 -0.17 0.35 0.16 -0.07 0.24 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 0.01 0.00 0.01 0.17 0.03 -0.06 0.22 -0.00 0.17 0.19 -0.05 -0.02 0.05 -0.09 0.04 -0.09 0.19 -0.03 -0.11 -0.04 -0.02 -0.06 -0.01 -0.11 0.04 -0.01 -0.11 -0.05 -0.02 -0.00 0.01 -0.00 -0.00 -0.05 0.07 -0.00 -0.01 0.02 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.03 0.04 -0.11 -0.01 0.18 -0.11 -0.04 0.09 -0.06 -0.00 0.00 0.01 -0.04 0.03 0.06 0.19 -0.08 -0.05 0.27 -0.09 -0.03 0.28 0.01 -0.00 0.01 -0.00 0.01 -0.04 0.01 0.04 -0.00 -0.00 -0.01 -0.16 -0.02 0.05 0.17 0.13 0.08 0.43 -0.10 0.14 0.01 0.00 -0.01 -0.31 -0.15 -0.54 -0.00 -0.02 0.02 -0.00 0.01 -0.01 -0.01 -0.03 0.06 -0.00 -0.01 0.03 0.00 0.08 -0.16 -0.01 -0.04 0.08 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.03 0.00 0.02 -0.04 -0.01 -0.44 0.83 0.00 -0.05 0.01 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.03 -0.02 0.08 -0.04 0.02 -0.06 0.09 0.07 0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 0.02 0.07 0.03 0.00 0.12 -0.02 0.05 0.00 -0.00 -0.00 -0.06 -0.00 -0.13 -0.02 -0.14 0.25 -0.01 0.02 -0.05 0.01 -0.02 0.02 0.00 -0.01 0.01 0.01 0.01 -0.04 -0.01 -0.00 0.01 0.00 -0.01 0.04 0.01 0.13 -0.23 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 0.03 0.02 -0.03 0.02 -0.13 0.21 0.02 0.28 -0.13 -0.04 0.14 -0.08 -0.00 -0.00 0.01 0.01 -0.03 0.09 0.08 -0.06 0.05 -0.18 0.13 -0.07 0.34 -0.18 -0.21 -0.01 -0.02 -0.02 -0.05 0.00 0.04 -0.01 -0.00 -0.01 0.04 -0.05 -0.09 -0.20 -0.12 0.06 -0.37 0.06 -0.16 -0.01 0.01 0.01 0.13 -0.03 0.35 -0.02 -0.29 0.60 0.00 0.06 -0.10 0.00 -0.01 0.03 -0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.03 -0.05 -0.00 -0.06 0.11 0.02 0.31 -0.58 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.05 -0.00 0.04 -0.06 0.01 -0.09 0.05 0.02 -0.04 0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.03 0.01 -0.01 0.06 -0.04 0.02 -0.12 0.04 0.06 -0.00 0.01 0.02 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.03 0.06 0.04 -0.02 0.12 -0.02 0.05 0.00 -0.00 -0.00 -0.04 0.01 -0.11 0.03 -0.04 0.04 0.04 0.03 0.01 -0.15 0.12 0.06 -0.12 0.05 0.07 -0.10 0.10 0.04 0.11 0.03 0.01 0.02 -0.10 -0.04 0.02 -0.09 -0.08 -0.08 -0.12 -0.05 0.08 -0.02 0.03 -0.01 -0.05 -0.01 0.03 0.00 -0.08 -0.29 0.01 -0.10 -0.21 0.13 0.10 -0.43 -0.25 0.00 -0.28 -0.06 0.00 0.01 0.00 0.00 -0.05 0.06 -0.01 0.06 -0.07 0.03 -0.14 0.06 -0.05 -0.05 -0.31 -0.12 0.26 -0.05 0.01 0.17 0.02 -0.04 -0.02 0.08 0.01 0.03 0.01 -0.02 -0.18 0.12 -0.03 -0.09 0.06 -0.04 -0.00 -0.00 0.00 0.04 -0.02 0.10 0.01 0.19 -0.36 -0.01 -0.03 0.06 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.04 0.07 0.02 0.23 -0.43 -0.00 0.06 -0.12 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.35 0.66 -0.00 -0.03 0.07 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.38 0.07 0.03 0.36 0.03 0.03 -0.03 0.05 0.03 -0.02 0.04 0.06 -0.15 -0.33 -0.18 0.02 -0.00 -0.00 -0.21 0.29 0.15 -0.14 0.37 0.18 -0.03 -0.06 -0.04 0.01 -0.00 -0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.03 0.01 -0.07 -0.03 -0.07 -0.39 -0.17 -0.03 -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.04 0.03 0.02 0.00 -0.01 0.01 -0.03 0.01 0.02 0.03 -0.13 -0.00 0.00 -0.01 -0.03 -0.01 0.01 -0.01 0.00 -0.00 -0.02 -0.01 0.01 0.01 0.02 0.01 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.00 0.04 0.00 -0.02 -0.04 0.07 -0.10 -0.28 0.19 0.03 -0.00 0.07 0.00 -0.00 -0.00 0.05 0.08 -0.11 0.04 -0.03 0.14 -0.32 0.37 -0.09 0.25 -0.35 -0.29 -0.01 -0.01 -0.04 -0.03 0.01 -0.03 0.00 -0.00 0.01 -0.04 -0.01 0.03 -0.19 0.32 -0.15 0.05 -0.25 0.09 0.00 -0.00 -0.01 -0.06 0.07 -0.16 -0.05 0.10 -0.17 -0.05 -0.03 0.03 0.02 0.05 -0.10 -0.01 -0.23 0.53 0.04 -0.01 0.03 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.02 0.00 0.03 0.01 0.00 -0.00 -0.07 0.03 -0.07 0.02 0.07 -0.04 0.04 0.03 -0.18 0.12 -0.06 0.02 0.08 0.06 -0.13 -0.03 -0.18 0.15 0.05 0.01 0.05 0.00 -0.00 -0.00 0.05 0.05 -0.08 0.01 -0.01 0.10 -0.24 0.27 -0.06 0.18 -0.24 -0.21 -0.04 -0.00 -0.03 -0.06 0.01 -0.02 0.00 -0.01 0.01 -0.04 -0.01 0.03 -0.12 0.21 -0.11 0.05 -0.20 0.08 0.00 -0.00 -0.01 -0.04 0.08 -0.14 -0.20 0.16 0.12 -0.16 0.02 -0.01 -0.02 0.14 0.08 0.23 0.36 0.11 0.04 -0.05 -0.02 0.01 0.00 0.01 0.09 0.04 0.02 0.40 0.21 0.17 -0.02 -0.16 -0.08 -0.05 -0.02 -0.03 -0.07 -0.17 -0.01 -0.00 -0.02 -0.04 0.31 -0.29 -0.16 0.31 -0.14 -0.08 0.04 0.00 0.04 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.02 -0.02 0.02 -0.04 0.03 -0.01 0.02 -0.05 -0.03 -0.02 0.03 -0.01 -0.04 0.00 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.02 0.02 -0.05 0.02 0.00 -0.00 -0.00 0.00 0.04 -0.03 0.01 -0.12 -0.06 -0.00 -0.02 -0.01 0.01 -0.01 -0.00 0.06 0.01 0.02 0.01 0.01 0.01 -0.07 -0.02 -0.02 -0.02 0.01 0.01 -0.02 0.03 -0.00 0.03 0.04 0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.10 0.01 0.01 0.10 -0.02 -0.03 -0.11 -0.27 -0.03 0.04 -0.12 0.05 -0.00 0.00 -0.00 -0.06 0.19 0.05 0.10 0.01 -0.06 0.12 -0.10 -0.01 0.06 0.08 0.04 -0.03 -0.07 0.02 0.02 0.02 -0.02 -0.00 0.02 0.00 0.01 -0.05 -0.08 -0.03 0.39 0.05 -0.19 0.34 -0.19 -0.01 0.00 0.01 -0.07 -0.57 0.26 0.03 0.39 0.20 0.06 0.06 0.03 0.05 -0.09 -0.05 0.24 -0.05 0.02 -0.14 -0.02 -0.02 0.02 0.07 0.04 0.08 -0.06 -0.03 0.20 -0.00 0.03 -0.06 -0.01 -0.00 -0.09 0.02 -0.04 -0.01 0.02 -0.00 -0.03 0.00 0.03 -0.51 0.17 0.07 -0.53 0.11 0.07 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.07 -0.02 -0.04 -0.08 -0.01 -0.05 -0.06 0.02 0.04 0.08 0.00 -0.01 -0.01 -0.00 0.00 -0.02 0.00 0.01 -0.01 -0.01 0.02 0.04 0.01 -0.02 0.05 -0.03 -0.00 0.00 0.00 -0.01 -0.08 0.04 0.08 -0.31 -0.15 0.04 -0.05 -0.03 0.02 -0.03 -0.01 0.18 0.03 0.04 -0.03 0.04 0.03 -0.10 -0.03 -0.03 -0.06 0.01 0.01 -0.15 -0.03 -0.05 0.04 0.08 0.04 -0.06 0.01 -0.02 -0.02 -0.02 -0.00 -0.01 -0.00 0.01 0.04 0.09 0.05 0.02 0.04 -0.00 0.07 0.19 0.00 -0.08 -0.03 -0.01 0.00 -0.00 0.00 -0.17 -0.11 -0.08 0.08 0.06 0.00 0.19 0.15 -0.03 0.30 0.11 -0.08 -0.03 -0.10 -0.01 0.16 -0.02 0.02 -0.02 0.05 -0.00 0.08 0.10 0.10 -0.47 -0.21 -0.11 0.18 -0.05 0.15 0.00 -0.00 -0.00 0.11 0.29 -0.03 0.10 -0.38 -0.18 0.05 -0.06 -0.03 -0.00 -0.01 -0.01 0.13 0.06 0.04 -0.02 0.06 0.04 -0.01 -0.03 -0.03 -0.06 -0.00 0.00 -0.27 -0.11 -0.10 0.02 0.06 0.03 -0.04 0.00 -0.02 -0.02 -0.03 -0.00 -0.01 -0.00 -0.00 -0.03 0.09 0.05 -0.12 0.11 0.03 -0.21 -0.12 -0.08 -0.05 0.06 -0.04 -0.00 0.00 0.00 0.20 0.00 0.07 -0.07 0.10 0.04 -0.17 0.00 0.06 -0.24 0.02 0.06 0.03 -0.10 0.00 0.05 -0.00 0.01 -0.02 0.01 -0.00 -0.11 -0.07 -0.06 0.51 -0.04 0.11 -0.09 -0.18 -0.05 0.01 0.00 -0.00 -0.07 0.13 -0.15 0.11 -0.48 -0.24 0.06 -0.07 -0.03 -0.03 0.01 0.00 0.02 0.09 0.04 0.03 0.04 0.02 0.10 0.01 0.03 -0.08 -0.02 -0.02 -0.56 -0.33 -0.19 -0.00 0.03 0.02 -0.00 -0.01 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 -0.01 -0.10 0.07 0.04 -0.04 0.06 0.05 0.15 0.08 0.06 0.06 -0.01 0.02 -0.00 -0.00 -0.00 -0.05 0.01 -0.02 -0.02 -0.11 -0.01 0.03 -0.04 -0.03 -0.05 -0.12 -0.01 0.03 0.15 0.01 -0.13 0.01 -0.01 0.03 -0.04 0.00 0.03 0.02 0.01 -0.11 0.03 -0.03 0.03 0.10 -0.00 -0.00 0.00 0.00 0.00 -0.14 0.07 -0.04 0.42 0.21 0.01 0.04 0.02 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 -0.04 0.01 0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.02 -0.40 -0.25 -0.16 0.06 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.61 -0.24 -0.10 -0.15 0.06 0.03 0.02 0.02 0.03 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.02 0.05 0.09 -0.01 -0.03 -0.06 -0.01 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.10 -0.00 0.00 0.04 0.12 -0.02 -0.00 0.00 0.00 -0.02 -0.09 0.01 0.00 -0.11 -0.05 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.03 -0.00 -0.00 0.01 0.01 0.00 0.14 0.09 0.06 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.12 0.05 0.02 0.12 -0.04 -0.03 0.10 0.09 0.11 -0.03 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.06 -0.04 -0.02 -0.00 0.08 0.23 0.38 -0.04 -0.17 -0.27 -0.07 0.00 0.02 -0.04 0.03 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 0.37 -0.04 -0.00 0.17 0.50 -0.07 -0.00 0.00 0.01 -0.10 -0.36 0.04 0.00 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.01 0.02 -0.31 0.55 -0.03 0.08 -0.04 0.00 -0.01 -0.01 0.02 -0.06 -0.01 -0.06 -0.01 -0.02 -0.17 -0.21 0.04 0.46 0.35 -0.00 -0.02 0.03 0.03 0.07 -0.02 0.02 -0.01 -0.02 -0.00 -0.01 -0.00 -0.00 -0.03 0.27 -0.05 0.07 0.25 -0.05 -0.00 0.00 0.00 -0.04 -0.13 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.03 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.01 -0.00 0.07 -0.03 -0.02 0.58 0.36 0.57 -0.08 -0.09 -0.03 0.01 -0.00 -0.01 0.03 0.04 0.03 0.02 -0.01 -0.01 -0.04 -0.04 -0.00 -0.16 -0.09 0.02 0.02 0.01 -0.00 -0.02 0.01 0.03 0.01 0.03 -0.00 -0.01 -0.02 -0.03 0.01 0.22 0.02 -0.10 -0.14 -0.02 0.00 -0.00 -0.00 0.05 0.21 -0.03 -0.00 -0.16 -0.08 -0.02 0.02 0.01 -0.04 0.03 0.02 0.07 -0.10 -0.04 0.02 -0.02 -0.01 -0.15 0.03 0.02 -0.05 -0.02 -0.01 0.04 0.04 0.03 0.04 0.00 0.00 -0.02 0.01 -0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.18 -0.05 -0.02 0.60 -0.25 -0.12 -0.26 -0.08 -0.24 -0.05 0.00 0.01 -0.00 0.00 0.00 0.02 0.06 0.04 -0.07 -0.13 -0.01 0.18 0.05 -0.04 0.06 -0.00 0.02 0.07 0.20 0.01 0.15 -0.04 0.00 -0.02 -0.06 0.00 0.00 -0.02 -0.02 0.07 0.01 0.05 -0.14 -0.28 0.01 0.00 -0.00 -0.00 0.07 0.23 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.01 -0.00 -0.02 0.02 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.00 -0.06 0.02 0.02 0.05 0.48 -0.48 -0.04 -0.07 0.06 -0.00 0.00 0.01 0.02 -0.01 -0.06 -0.02 -0.02 0.02 -0.25 -0.10 0.02 0.32 0.15 -0.03 -0.03 0.02 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.26 0.37 -0.06 0.02 0.25 -0.07 0.00 -0.00 0.00 0.05 0.18 -0.05 0.01 -0.06 -0.03 -0.00 0.02 0.01 -0.04 0.04 0.02 0.05 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 0.06 -0.04 -0.02 0.10 -0.03 -0.02 -0.11 -0.10 -0.04 0.04 0.06 0.02 -0.00 -0.00 0.00 -0.01 -0.08 0.02 0.03 0.03 -0.03 0.10 -0.03 0.00 -0.30 -0.11 0.03 0.04 -0.03 -0.00 -0.06 0.02 -0.02 0.00 -0.00 0.00 -0.02 -0.07 0.00 -0.30 0.47 -0.05 0.08 0.48 -0.10 0.01 -0.00 0.01 0.11 0.46 -0.08 -0.01 0.18 0.09 0.01 -0.03 -0.02 0.06 -0.09 -0.05 -0.09 0.12 0.05 0.01 -0.01 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.03 -0.03 -0.01 0.00 0.03 0.02 0.02 -0.01 0.00 -0.00 -0.02 -0.00 0.01 -0.00 -0.01 -0.17 0.10 0.04 -0.16 0.06 0.03 -0.09 -0.19 0.09 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.05 0.02 0.06 -0.02 -0.04 -0.00 0.56 0.32 -0.06 -0.03 -0.05 0.00 -0.07 0.02 -0.03 0.07 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.05 -0.03 0.07 0.26 0.06 -0.12 -0.02 -0.05 0.00 -0.00 0.00 0.15 0.47 -0.03 0.01 -0.21 -0.10 -0.01 0.02 0.01 -0.07 0.15 0.08 0.09 -0.14 -0.06 -0.03 0.00 -0.00 0.19 0.01 0.01 0.06 0.03 0.01 -0.21 -0.16 -0.08 -0.05 -0.08 -0.04 -0.02 0.01 -0.00 0.00 0.02 0.00 -0.01 0.01 0.01 -0.04 -0.09 -0.05 -0.02 0.00 0.01 0.04 -0.08 0.09 0.02 -0.02 -0.01 0.00 0.00 -0.00 -0.08 0.06 0.02 -0.03 -0.01 0.03 0.39 0.26 -0.02 0.33 0.11 -0.07 -0.14 -0.06 -0.03 0.00 -0.03 0.00 0.00 0.03 0.00 0.03 -0.01 -0.03 0.45 0.02 0.09 -0.15 -0.22 -0.01 0.00 -0.00 -0.00 0.09 0.21 0.01 -0.01 0.14 0.06 -0.01 0.11 0.06 -0.20 -0.14 -0.08 0.03 0.04 0.02 0.16 -0.07 -0.03 0.02 0.27 0.12 -0.09 -0.07 -0.04 -0.22 -0.15 -0.10 0.17 -0.08 -0.03 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.53 0.20 0.10 0.45 -0.18 -0.10 0.02 -0.01 0.02 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.02 0.05 0.01 -0.17 -0.06 0.03 0.03 0.03 -0.02 -0.05 -0.10 -0.01 0.01 -0.01 0.00 0.00 0.03 -0.00 -0.00 -0.00 0.00 0.11 -0.09 0.01 0.01 0.06 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.01 0.04 0.02 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.03 0.01 0.01 0.02 0.01 0.00 -0.08 -0.05 -0.03 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 0.02 0.01 0.07 -0.02 -0.02 -0.02 0.17 -0.16 -0.02 0.01 0.03 -0.00 0.00 0.00 0.08 -0.10 0.03 -0.02 0.01 -0.02 0.22 0.10 -0.02 -0.16 -0.02 0.03 -0.05 -0.00 -0.01 0.04 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.07 -0.02 -0.31 0.55 -0.06 -0.00 -0.41 0.08 -0.00 0.01 -0.01 -0.10 -0.44 0.14 -0.04 0.43 0.23 0.02 -0.11 -0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.05 0.02 -0.00 -0.02 -0.01 0.10 0.06 0.03 -0.33 -0.21 -0.12 -0.04 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.26 0.11 0.05 0.62 -0.22 -0.11 0.02 0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.01 0.00 -0.05 -0.05 0.02 0.03 0.00 -0.02 0.02 -0.02 0.00 -0.02 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.11 -0.00 0.02 0.09 -0.01 0.00 -0.00 0.00 -0.00 0.03 -0.02 0.00 0.10 0.05 0.01 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 -0.00 0.02 0.01 -0.05 -0.02 -0.01 -0.02 -0.01 -0.00 0.09 0.07 0.03 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.02 0.01 0.10 -0.02 -0.01 -0.05 -0.12 0.05 0.04 0.04 0.01 -0.00 -0.00 -0.00 -0.16 -0.10 -0.00 0.00 0.02 0.02 -0.09 -0.09 0.05 0.10 -0.01 -0.06 0.12 -0.02 0.01 -0.09 0.03 -0.02 0.01 -0.00 0.00 0.05 0.06 -0.03 0.67 0.42 0.06 -0.11 -0.40 0.04 -0.00 0.00 -0.00 0.07 -0.02 0.13 0.01 0.13 0.06 0.02 0.01 0.01 -0.08 -0.04 -0.02 0.02 -0.00 0.00 0.02 0.03 0.02 0.00 -0.04 -0.02 -0.05 -0.01 -0.01 0.17 0.13 0.07 0.03 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 0.02 0.01 -0.01 0.05 0.03 0.08 0.13 -0.05 0.00 -0.02 0.01 0.00 0.00 0.00 0.07 0.04 -0.00 -0.16 -0.02 0.00 0.60 0.18 0.02 0.51 0.27 -0.12 0.12 -0.07 0.01 -0.12 0.03 -0.01 0.02 0.02 0.00 -0.02 -0.01 0.00 -0.23 -0.08 -0.03 0.09 0.05 0.01 -0.00 -0.00 0.00 -0.02 -0.03 0.04 -0.01 -0.19 -0.10 -0.03 0.03 0.01 0.10 0.01 0.01 -0.02 0.00 0.00 -0.03 -0.04 -0.02 -0.06 0.07 0.03 0.05 0.00 0.00 -0.18 -0.15 -0.09 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.03 -0.05 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.02 0.01 0.00 0.07 -0.05 0.04 0.08 -0.01 -0.07 0.04 -0.03 -0.00 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.06 -0.02 -0.05 0.01 -0.02 0.00 0.63 -0.11 0.07 -0.00 0.00 -0.00 0.12 0.12 0.61 0.01 0.27 0.14 0.04 -0.04 -0.02 -0.14 -0.02 -0.01 0.03 -0.01 -0.00 0.04 0.06 0.03 0.10 -0.10 -0.04 -0.08 -0.00 -0.01 0.26 0.21 0.12 0.02 0.04 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.04 0.03 0.04 0.07 0.04 -0.01 -0.03 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.00 0.05 -0.01 -0.00 -0.16 -0.03 -0.03 -0.12 -0.06 0.05 -0.08 0.06 0.00 0.04 -0.01 0.01 -0.01 -0.02 -0.00 -0.05 -0.02 -0.04 0.03 -0.03 0.01 0.55 -0.09 0.06 -0.00 0.00 -0.00 0.11 0.14 0.54 -0.02 0.03 0.01 -0.02 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.01 -0.00 0.02 -0.01 -0.00 -0.03 -0.01 -0.01 0.01 0.02 0.01 -0.07 -0.03 -0.02 0.03 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.10 0.03 0.01 -0.07 0.03 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.07 -0.02 -0.26 0.56 -0.29 -0.09 0.46 0.52 0.03 -0.02 0.00 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 0.04 -0.14 0.22 0.11 -0.09 -0.04 -0.02 -0.00 0.11 0.06 0.01 -0.03 -0.02 0.08 -0.02 -0.01 -0.09 -0.10 -0.05 -0.02 0.09 0.05 -0.28 -0.05 -0.03 0.20 -0.08 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.53 0.21 0.09 -0.47 0.19 0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.10 -0.20 0.10 0.03 -0.17 -0.18 0.02 0.04 0.01 0.01 0.02 0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.14 -0.43 -0.22 0.04 0.30 0.16 -0.17 -0.24 -0.13 0.01 0.03 0.02 0.07 0.10 0.05 -0.09 -0.23 -0.12 0.24 0.20 0.11 -0.42 -0.20 -0.11 -0.10 -0.12 -0.07 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.17 -0.09 0.07 0.12 0.06 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.03 -0.03 0.01 -0.03 -0.04 -0.01 -0.00 0.04 0.01 0.03 0.07 0.00 -0.01 -0.05 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.08 0.25 0.13 0.12 -0.16 -0.08 -0.22 0.08 0.04 0.03 -0.02 -0.01 0.32 -0.13 -0.06 -0.18 0.12 0.05 0.19 -0.01 0.00 -0.10 -0.20 -0.11 -0.26 0.11 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.28 -0.09 -0.05 -0.56 0.21 0.09 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.03 -0.02 0.02 0.00 -0.02 -0.03 0.01 -0.02 -0.00 0.03 0.06 0.00 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.00 -0.00 -0.02 -0.01 -0.01 0.06 0.02 0.01 -0.00 -0.01 -0.00 -0.08 0.00 -0.00 0.10 0.07 0.03 -0.06 -0.04 -0.02 0.02 0.02 -0.03 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 0.01 0.12 -0.08 -0.04 0.14 0.16 0.05 -0.02 -0.06 -0.01 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.01 0.09 0.17 -0.07 0.06 0.06 0.08 -0.03 -0.10 -0.02 0.15 0.77 0.01 -0.09 -0.45 -0.00 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.07 -0.01 0.02 0.03 0.07 -0.20 -0.50 0.05 -0.07 0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.10 0.06 0.82 0.01 -0.01 -0.05 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.05 0.02 -0.04 -0.04 -0.10 0.28 0.72 -0.12 0.19 -0.22 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.07 0.04 0.54 0.01 -0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.01 -0.04 -0.00 0.00 0.03 -0.09 0.12 0.60 0.00 0.00 0.00 0.73 -0.20 -0.16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.04 -0.08 -0.05 0.12 0.28 0.38 -0.58 0.64 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.73 -0.53 -0.42 -0.06 0.05 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.04 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.03 -0.07 -0.01 0.01 0.06 -0.10 0.15 0.76 -0.00 0.00 0.00 -0.59 0.16 0.11 -0.36 -0.03 -0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.07 -0.09 -0.05 -0.03 -0.06 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.36 0.74 0.40 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.92 0.08 0.07 -0.08 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.05 -0.06 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.14 0.29 0.16 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.07 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.39 0.81 0.43 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 -0.06 -0.03 -0.58 0.71 0.37 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 0.11 0.06 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 1 6 6 6 6 6 6 1 6 9 9 9 1 1 1 6 17 6 6 1 1 7 6 8 6 1 1 17 1 298.150 1.00000 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 1 6 6 6 6 6 6 1 6 9 9 9 1 1 1 6 17 6 6 1 1 7 6 8 6 1 1 17 1 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 18.99840 18.99840 18.99840 1.00783 1.00783 1.00783 12.00000 34.96885 12.00000 12.00000 1.00783 1.00783 14.00307 12.00000 15.99491 12.00000 1.00783 1.00783 34.96885 1.00783 311.00915 0.99987 0.01565 0.00418 -0.01574 0.9996 0.02356 -0.00381 -0.02362 0.99971 asymmetric 1 0.02114 0.00759 0.00636 0.44046 0.15805 0.13243 540566.4 33.93 34.72 63.64 81.12 113.82 154.56 180.17 195.14 238.33 260.53 320.84 329.13 393.84 429.34 459.29 478.87 514.57 553.30 629.22 664.21 675.49 744.44 788.84 825.68 874.79 924.73 946.97 958.67 989.23 1017.52 1057.79 1069.78 1122.46 1167.82 1188.23 1256.52 1307.87 1338.81 1344.13 1410.94 1449.30 1458.31 1504.73 1508.63 1544.25 1583.77 1598.46 1605.27 1621.15 1658.72 1734.63 1739.45 1767.58 1787.95 1796.97 1842.86 1873.44 1874.48 1916.06 1922.74 1944.56 1964.54 2003.40 2055.18 2129.22 2135.85 2177.74 2196.83 2340.75 2371.77 2470.78 4374.04 4388.77 4464.12 4499.89 4544.91 4561.24 4583.58 4612.12 4629.57 4653.49 0.205891 0.222876 0.223820 0.157954 -1813.388886 -1813.371901 -1813.370957 -1813.436823 139.857 62.928 138.627 0.000 0.000 0.000 0.889 2.981 43.100 0.889 2.981 34.810 138.079 56.966 60.717 1 0.593 1.985 6.307 2 0.593 1.985 6.261 3 0.595 1.980 5.060 4 0.596 1.975 4.580 5 0.600 1.963 3.913 6 0.606 1.943 3.315 7 0.610 1.928 3.018 8 0.613 1.918 2.865 9 0.624 1.885 2.484 10 0.630 1.865 2.317 11 0.649 1.806 1.935 12 0.651 1.797 1.889 13 0.676 1.722 1.573 14 0.691 1.677 1.426 15 0.705 1.637 1.314 16 0.715 1.610 1.246 17 0.733 1.560 1.132 18 0.754 1.503 1.021 19 0.798 1.389 0.835 20 0.819 1.335 0.761 21 0.827 1.318 0.739 22 0.872 1.211 0.616 23 0.904 1.143 0.548 24 0.930 1.088 0.497 25 0.967 1.015 0.436 0.221998e-72 -72.653651 -167.291215 0.112069e+23 22.049485 50.770815 0.113924e-87 -87.943384 -202.497125 1 0.878177e+01 0.943582 2.172678 2 0.858239e+01 0.933608 2.149713 3 0.467636e+01 0.669908 1.542520 4 0.366404e+01 0.563960 1.298566 5 0.260376e+01 0.415600 0.956955 6 0.190764e+01 0.280498 0.645869 7 0.162995e+01 0.212174 0.488548 8 0.150096e+01 0.176369 0.406105 9 0.121829e+01 0.085750 0.197448 10 0.110876e+01 0.044838 0.103244 11 0.885921e+00 -0.052605 -0.121127 12 0.861471e+00 -0.064759 -0.149114 13 0.704668e+00 -0.152015 -0.350028 14 0.637880e+00 -0.195261 -0.449605 15 0.589144e+00 -0.229778 -0.529084 16 0.560403e+00 -0.251499 -0.579099 17 0.513296e+00 -0.289632 -0.666903 18 0.468652e+00 -0.329149 -0.757894 19 0.396125e+00 -0.402168 -0.926025 20 0.367930e+00 -0.434235 -0.999863 21 0.359426e+00 -0.444391 -1.023247 22 0.312706e+00 -0.504863 -1.162491 23 0.286708e+00 -0.542560 -1.249290 24 0.267158e+00 -0.573231 -1.319913 25 0.243562e+00 -0.613391 -1.412385 0.575112e+07 6.759752 15.564905 1 0.929599e+01 0.968296 2.229584 2 0.909694e+01 0.958896 2.207939 3 0.520301e+01 0.716255 1.649238 4 0.419800e+01 0.623042 1.434607 5 0.315133e+01 0.498494 1.147824 6 0.247208e+01 0.393063 0.905061 7 0.220491e+01 0.343391 0.790688 8 0.208205e+01 0.318491 0.733353 9 0.181690e+01 0.259331 0.597133 10 0.171629e+01 0.234590 0.540163 11 0.151728e+01 0.181065 0.416919 12 0.149606e+01 0.174949 0.402834 13 0.136404e+01 0.134826 0.310448 14 0.131049e+01 0.117433 0.270400 15 0.127272e+01 0.104732 0.241154 16 0.125103e+01 0.097269 0.223970 17 0.121657e+01 0.085137 0.196035 18 0.118530e+01 0.073828 0.169995 19 0.113790e+01 0.056104 0.129183 20 0.112078e+01 0.049522 0.114028 21 0.111578e+01 0.047579 0.109555 22 0.108973e+01 0.037320 0.085933 23 0.107637e+01 0.031961 0.073594 24 0.106690e+01 0.028123 0.064756 25 0.105617e+01 0.023733 0.054647 0.100000e+01 0.000000 0.000000 0.215583e+09 8.333614 19.188855 0.903897e+07 6.956119 16.017056 Optimization CONF2 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1817 0.6439 -2.9327 3.7115 -123.5673 -144.3135 -125.1305 9.9887 1.9588 8.4047 7.4365 -13.3097 5.8733 9.9887 1.9588 8.4047 27.2892 44.1003 12.7578 -66.7115 -53.1429 -31.0792 -10.0364 5.4203 -3.5528 11.4383 -6629.8431 -2380.9258 -721.6816 4.5124 6.3718 -48.9007 47.4023 -34.3581 9.6718 -1590.2487 -1274.2015 -464.3252 95.9550 31.3250 -17.1926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1813.5947771 4.606E-10 1.023E-5 0.2058909 0.2228757 -1813.3719014 -1813.3709572 -1813.4368233 5.0740832,-9.6680493,4.5939662,7.7662837,-1.4127581,-6.133811 C01 [X(C12H10Cl2F3N1O1)] -0.8618849 -0.2959525 -1.1409595 -0.0191471 -0.0158228 0.0110103 0.0001812 0.1356481 0.0268719 0.0128138 0.0194924 0.1751626 -0.1270499 0.0519096 -0.0055559 -0.1049325 -0.1022937 -0.0027414 0.0352906 0.0065309 -0.1218831 -0.1165513 0.2511817 -0.1097065 0.2526413 -0.2555744 0.0057663 -0.018028 -0.0663554 -0.1658215 2.3715284 -0.3070109 0.1379188 -0.3647639 2.3179877 -0.0945566 0.2680693 -0.2061138 2.1781248 -0.3216558 -0.1594855 0.1077863 0.1926706 -0.0497142 -0.0290265 -0.0484125 -0.0116029 -0.1246201 1.6827551 0.0404942 -0.1703391 0.0970968 -0.0920689 -0.0537031 -0.1723566 0.0190763 0.1378536 -0.204535 -0.0073584 0.0141362 -0.2027827 -0.0316907 -0.0500245 0.0400251 -0.0360658 -0.1113375 0.1075336 0.039906 -0.039863 0.049139 0.1023051 0.0558036 -0.0316469 0.0374741 0.1578337 -0.0110424 -0.0074918 -0.0120184 0.0594358 0.0826066 -0.1324706 -0.0813022 -0.1063592 -0.0967958 -1.1933927 0.2197207 0.2770371 0.2045864 -0.4559405 -0.0083184 0.2498982 0.0236622 -0.5534052 -0.5299372 -0.1699971 -0.0366625 -0.1227795 -1.21882 0.0687102 -0.0792982 0.1156357 -0.4036375 -0.5936579 0.1170901 -0.3022333 0.106223 -0.5049707 -0.0256668 -0.4057877 0.0544373 -1.2049672 0.0715973 -0.0500662 0.0321682 -0.0576944 0.0043811 0.0981959 0.0452036 0.0902934 0.123106 0.1276932 -0.0335624 0.0164144 -0.0572591 0.0750608 0.0662174 0.0290511 0.0613145 0.1541939 -0.0051495 0.0458806 0.0201533 0.0295313 0.0463918 0.0013345 0.037499 -0.0100377 -0.0518336 0.0990339 -0.3252648 -0.1077363 -0.0808111 0.1693267 0.1579826 -0.3167811 0.3005266 1.051922 -0.3688477 0.0219976 0.1340475 -0.0045104 -0.2520731 -0.0557049 0.3248127 -0.1582274 -0.7700523 0.1075103 0.0418685 0.0329416 -0.0148163 -0.0941151 -0.0244215 0.0900087 -0.1647447 -0.1108892 0.1493281 0.2399578 -0.0063284 0.2931165 0.610193 -0.0565706 -0.1046491 0.005739 0.3465422 0.0641529 -0.0350149 -0.0218338 -0.0323635 -0.0384608 0.0234111 -0.0359211 0.105835 -0.0776355 0.0414331 0.0519643 0.0525193 0.003303 -0.0128477 -0.0294218 0.0621616 -0.0718448 0.0217138 -2.1021979 0.4404465 0.2792876 0.4440436 -1.1347678 0.010492 0.2856884 -0.1310649 -0.310451 1.5317714 -0.2093202 -0.3437236 -1.3286524 2.6171593 0.0402391 -0.2156016 -0.0008401 0.2426765 -0.7512481 -0.2635893 0.0658761 0.613141 -2.1060323 0.015157 0.0768484 0.0560501 -0.4780752 0.1672032 -0.027611 -0.0195719 0.0883074 1.0318488 0.3287915 -0.0032937 0.3489792 0.3144499 0.037368 -0.0162655 0.0011355 0.0120993 0.0419173 -0.0599708 -0.0154772 0.0321869 -0.0615964 0.086311 0.0034774 -0.0352145 -0.0079208 -0.0309551 -0.0523313 0.000578 -0.0270858 -0.0300329 -0.2548442 0.0425413 0.0283299 -0.0843964 -0.7991736 -0.1753719 -0.0147122 -0.2517315 -0.3174113 -0.0459627 0.0194245 0.0000248 0.0181667 -0.055328 -0.0486724 -0.0146804 -0.0351595 0.0868662 278.0828424|-5.2152581|245.3434424|-15.2023436|-13.8949127|181.9092824 0.000000576 -0.000011538 -0.000006186 -0.000004864 0.000016797 -0.000018139 -0.000009529 -0.000011831 0.000006776 -0.000006264 -0.000039260 -0.000028293 0.000013665 -0.000000594 0.000001886 -0.000008788 0.000015275 -0.000008965 -0.000012777 -0.000015582 -0.000001790 0.000001900 -0.000002645 -0.000006745 0.000025593 -0.000015685 -0.000000877 0.000007100 -0.000009741 -0.000002112 0.000005492 0.000024400 0.000013279 -0.000006336 0.000002575 0.000012865 -0.000000564 -0.000007865 -0.000011623 -0.000004827 -0.000003641 0.000002497 0.000002024 0.000004351 0.000000626 -0.000000115 -0.000004659 -0.000014109 0.000001186 0.000007800 0.000005900 -0.000004583 0.000012037 0.000009539 0.000006277 -0.000001604 0.000001518 -0.000001229 0.000007287 0.000006239 -0.000003809 -0.000001519 0.000005477 0.000009240 -0.000010963 -0.000004737 -0.000003564 0.000009186 0.000003776 0.000005248 0.000004529 -0.000007239 -0.000001345 -0.000006896 0.000001431 -0.000000908 0.000002907 0.000001608 -0.000000108 0.000011673 0.000012085 -0.000006203 0.000014338 0.000017120 -0.000002487 0.000010865 0.000008193 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5189,1.3814,-.8426;3.447,1.264,-.7465;2.9089,.1353,-.1309;3.8244,-.8966,.4613;1.5321,-.0276,.0036;.6689,.9519,-.4968;1.2003,2.0821,-1.1334;.5413,2.8331,-1.5422;2.5788,2.2303,-1.2474;5.0062,-.9818,-.1939;3.2849,-2.1401,.4582;4.1312,-.6223,1.7613;2.9785,3.1071,-1.7432;1.1424,-.907,.4973;-3.8232,1.6411,-.4705;-3.011,1.0959,.0001;-3.337,1.1951,1.8113;-2.8062,-.3299,-.5074;-1.3177,-.582,-.2364;-1.1548,-.9752,.7717;-.8684,-1.261,-.9594;-.7288,.7627,-.372;-1.6543,1.7609,-.232;-1.4607,2.9662,-.2583;-3.7579,-1.367,.0532;-2.9522,-.2658,-1.5912;-3.6038,-1.5432,1.1148;-3.4932,-2.9836,-.7657;-4.796,-1.0979,-.1322; Gaussian 16 9-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C12H10Cl2F3NO)] 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5189,1.3814,-.8426;3.447,1.264,-.7465;2.9089,.1353,-.1309;3.8244,-.8966,.4613;1.5321,-.0276,.0036;.6689,.9519,-.4968;1.2003,2.0821,-1.1334;.5413,2.8331,-1.5422;2.5788,2.2303,-1.2474;5.0062,-.9818,-.1939;3.2849,-2.1401,.4582;4.1312,-.6223,1.7613;2.9785,3.1071,-1.7432;1.1424,-.907,.4973;-3.8232,1.6411,-.4705;-3.011,1.0959,.0001;-3.337,1.1951,1.8113;-2.8062,-.3299,-.5074;-1.3177,-.582,-.2364;-1.1548,-.9752,.7717;-.8684,-1.261,-.9594;-.7288,.7627,-.372;-1.6543,1.7609,-.232;-1.4607,2.9662,-.2583;-3.7579,-1.367,.0532;-2.9522,-.2658,-1.5912;-3.6038,-1.5432,1.1148;-3.4932,-2.9836,-.7657;-4.796,-1.0979,-.1322; oldchk=/home/mleiferm/archivo/herbicides/group12/flurochloridone/gaussian/octan #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 CONF2 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 1 12 35 12 12 1 1 14 12 16 12 1 1 35 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 3 0 0 1 1 2 0 0 0 1 1 3 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 3.6000000 14.2400000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 513 A 494 A 494 798 513 79 79 1697.3285643050 29 29 29 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 -0.0336124487 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082574 0.000000 2.156629 1.393641 0.000000 2.715105 2.503851 1.501218 0.000000 3.409108 2.428464 1.392963 2.493874 0.000000 3.889239 2.806668 2.412115 3.780446 1.398103 0.000000 3.404154 2.422082 2.777432 4.277998 2.419347 1.401778 0.000000 4.291634 3.396841 3.856900 5.357590 3.399213 2.156002 1.079611 0.000000 2.155964 1.392244 2.396723 3.774710 2.785385 2.417744 1.391137 2.145214 0.000000 2.498595 2.789264 2.377078 1.353996 3.608201 4.758459 4.975413 6.025541 4.161659 0.000000 3.951716 3.614630 2.380378 1.355524 2.782454 4.161241 4.970489 6.021842 4.744280 2.174853 0.000000 3.308415 3.211740 2.376640 1.363556 3.193554 4.423172 4.927779 5.978373 4.427127 2.172024 2.172068 0.000000 2.482244 2.147040 3.381614 4.648058 3.868982 3.395959 2.141132 2.460802 1.083644 4.819792 5.698512 5.245780 0.000000 4.293283 3.401611 2.145130 2.682189 1.081210 2.160527 3.405443 4.302284 3.866478 3.925803 2.472273 3.257512 4.950100 0.000000 8.354418 7.285204 6.906852 8.111350 5.629248 4.544780 5.086234 4.649563 6.475873 9.214931 8.104664 8.566020 7.073359 5.664576 0.000000 7.582203 6.503115 5.998736 7.134727 4.679873 3.716052 4.471258 4.244438 5.838559 8.284269 7.093599 7.554085 6.554210 4.637828 1.085603 0.000000 8.294129 7.250474 6.626228 7.581739 5.335792 4.629663 5.481345 5.382429 6.739757 8.852606 7.536820 7.686301 7.495048 5.119658 2.375284 1.842998 0.000000 7.529737 6.457507 5.746358 6.724865 4.378689 3.703949 4.718189 4.720268 6.008344 7.845799 6.427327 7.304762 6.841222 4.115104 2.218234 1.527161 2.825539 0.000000 6.187709 5.135156 4.288368 5.198728 2.913108 2.523316 3.773872 4.101695 4.910577 6.336676 4.908586 5.803690 5.859760 2.587713 3.357757 2.395442 3.380610 1.533801 0.000000 6.352112 5.338029 4.308307 4.989421 2.950778 2.940799 4.303760 4.768002 5.318948 6.236180 4.600641 5.389347 6.330323 2.314547 3.938092 2.886160 3.248509 2.186240 1.094257 0.000000 6.001511 5.004299 4.111481 4.916640 2.865464 2.733863 3.935191 4.369031 4.914771 5.930836 4.475760 5.727651 5.873039 2.508129 4.170395 3.326547 4.450072 2.196878 1.088897 1.777778 0.000000 5.304942 4.222414 3.699311 4.917230 2.424283 1.415986 2.458061 2.696179 3.722993 5.997117 5.022494 5.485317 4.595713 2.654265 3.218180 2.336145 3.428731 2.351061 1.474208 2.123557 2.111829 0.000000 6.214886 5.151180 4.845180 6.128529 3.661564 2.474252 3.010718 2.772532 4.378435 7.203202 6.331666 6.566964 5.055568 3.933370 2.185270 1.528605 2.706818 2.402894 2.366911 2.956842 3.205984 1.368386 0.000000 6.213544 5.217392 5.208058 6.585692 4.241237 2.941043 2.937405 2.382010 4.223452 7.577061 7.007785 6.944487 4.683062 4.727519 2.717087 2.443045 3.307731 3.568867 3.551164 4.085245 4.325701 2.324689 1.221102 0.000000 8.767011 7.711766 6.836466 7.607791 5.457122 5.027529 6.155289 6.218442 7.401730 8.776031 7.096653 8.106137 8.283899 4.941861 3.054018 2.574138 3.135595 1.515121 2.579648 2.728728 3.063643 3.727125 3.780183 4.914351 0.000000 7.687063 6.633529 6.053651 7.108671 4.765406 3.974073 4.792276 4.670177 6.077939 8.111832 6.827514 7.844824 6.824463 4.641043 2.377198 2.095209 3.722822 1.095476 2.146428 3.052437 2.394130 2.736427 2.763968 3.800994 2.136758 0.000000 8.852238 7.813950 6.839944 7.484839 5.468927 5.203705 6.424656 6.587375 7.618642 8.726969 6.945601 7.816379 8.550994 4.828340 3.563844 2.925495 2.837986 2.177129 2.824166 2.537346 3.444506 3.974041 4.065863 5.178154 1.087100 3.062474 0.000000 9.124207 8.136790 7.149638 7.707622 5.880711 5.734354 6.915527 7.121340 8.017797 8.750616 6.939123 8.372093 8.940562 5.234123 4.645824 4.178594 4.911862 2.753305 3.283357 3.444627 3.145516 4.672374 5.116239 6.307817 1.831438 2.891379 2.371383 0.000000 9.665345 8.596687 7.803043 8.643171 6.419435 5.848092 6.860815 6.777025 8.167557 9.803127 8.169228 9.138215 8.984462 5.974808 2.926255 2.831361 3.341226 2.165682 3.517936 3.753803 4.017128 4.479017 4.248889 5.259064 1.088369 2.494116 1.781809 2.377927 0.000000 C12H10Cl2F3NO 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6101,-1.2291,-.7844;-3.5344,-1.1404,-.7004;-2.9588,-.0177,-.1084;-3.8391,1.0489,.4758;-1.5767,.1085,.0103;-.7463,-.9027,-.4824;-1.3155,-2.0275,-1.0954;-.6819,-2.8032,-1.4983;-2.6987,-2.1386,-1.1938;-5.0245,1.1569,-.1694;-3.265,2.2766,.4473;-4.1404,.8042,1.7829;-3.1277,-3.0116,-1.6715;-1.1577,.9844,.4859;3.7248,-1.7176,-.4878;2.9329,-1.1423,-.0184;3.2741,-1.2217,1.791;2.763,.2804,-.547;1.285,.5786,-.2659;1.1432,.9922,.7372;.8476,1.2583,-.9955;.6573,-.751,-.374;1.5559,-1.7724,-.2267;1.3283,-2.9721,-.2316;3.7489,1.2991,-.0124;2.8963,.195,-1.631;3.6105,1.4965,1.0476;3.5214,2.9092,-.8549;4.7772,.998,-.2034; 0.4404581 0.1580548 0.1324299 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= 494 RedAO= T EigKep= 1.06D-06 NBF= 494 NBsUse= 493 1.00D-06 EigRej= 7.26D-07 NBFU= 493 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= 507 507 507 507 507 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1813.59477707912 -1813.59477707916 -0.000000000038 -1813.59477708 2 1.808085618053e+03 -7.676443492328e+03 2.357469895830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324084886 LenY= 11323821204 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. PT252.200S Thu Feb 9 04:16:51 2023 -101.55580 -101.54763 -24.72271 -24.72263 -24.71816 -19.12013 -14.37942 -10.43886 -10.30161 -10.25680 -10.24120 -10.23847 -10.22360 -10.21351 -10.21263 -10.19977 -10.19410 -10.19172 -10.19052 -9.47021 -9.46199 -7.23471 -7.22632 -7.22498 -7.22489 -7.21690 -7.21679 -1.32604 -1.24036 -1.23508 -1.07206 -0.98641 -0.89664 -0.87604 -0.85761 -0.81146 -0.79124 -0.76721 -0.72876 -0.71874 -0.69517 -0.65199 -0.64153 -0.61081 -0.60497 -0.60397 -0.58969 -0.54576 -0.52535 -0.52222 -0.51103 -0.49392 -0.48468 -0.48358 -0.47916 -0.46596 -0.45655 -0.45243 -0.44696 -0.43994 -0.43632 -0.43575 -0.42482 -0.42245 -0.41981 -0.40791 -0.39111 -0.38412 -0.38246 -0.37044 -0.36435 -0.32889 -0.32101 -0.31564 -0.31153 -0.30658 -0.28514 -0.27710 -0.24839 -0.05759 -0.04314 -0.01868 -0.00579 0.00313 0.01296 0.01983 0.02714 0.02761 0.02931 0.03526 0.04580 0.04689 0.05204 0.05488 0.06135 0.06602 0.07179 0.07573 0.07793 0.08193 0.08861 0.09099 0.09388 0.09610 0.10147 0.10463 0.10744 0.11050 0.11726 0.11843 0.12117 0.12625 0.12814 0.13403 0.13912 0.14522 0.14645 0.14893 0.15242 0.15533 0.15840 0.16467 0.16803 0.17145 0.17225 0.17758 0.18416 0.19055 0.19469 0.19908 0.20057 0.20095 0.20355 0.20912 0.21332 0.21389 0.21805 0.21868 0.22327 0.22930 0.23109 0.23511 0.23690 0.24127 0.24301 0.24723 0.25529 0.25798 0.26362 0.26694 0.27081 0.27188 0.27562 0.28044 0.28384 0.29141 0.29246 0.29475 0.29711 0.30322 0.31190 0.31835 0.32465 0.33306 0.33769 0.33823 0.34644 0.34864 0.35085 0.35466 0.36461 0.37020 0.37172 0.37724 0.39131 0.39479 0.39945 0.40289 0.41678 0.41835 0.42957 0.43155 0.43866 0.44413 0.44603 0.45167 0.46236 0.46350 0.47006 0.47261 0.48013 0.48235 0.49223 0.50519 0.50833 0.51949 0.52493 0.53296 0.54913 0.55098 0.55606 0.56510 0.57482 0.58129 0.58937 0.60587 0.60820 0.61709 0.62249 0.62776 0.63222 0.64593 0.64994 0.65644 0.66395 0.67121 0.67818 0.68332 0.68904 0.69521 0.70394 0.70850 0.71679 0.72659 0.73025 0.73296 0.74298 0.74932 0.75332 0.75947 0.77441 0.79669 0.80412 0.81112 0.83767 0.84363 0.85341 0.86972 0.87211 0.88212 0.88454 0.89510 0.90055 0.91041 0.91404 0.92267 0.94190 0.94421 0.94796 0.95112 0.95594 0.96792 0.97828 1.00067 1.00952 1.01682 1.03660 1.04878 1.05032 1.05521 1.06899 1.07703 1.08700 1.09761 1.11521 1.12413 1.13284 1.14572 1.15497 1.16943 1.17262 1.20308 1.21604 1.22888 1.26364 1.28476 1.30465 1.32194 1.33390 1.33946 1.36491 1.38717 1.39207 1.41252 1.41598 1.41876 1.42551 1.44501 1.45236 1.46374 1.46836 1.48052 1.49099 1.50525 1.50869 1.51664 1.52641 1.54082 1.54572 1.55339 1.56196 1.56651 1.57716 1.58012 1.58530 1.59356 1.61247 1.63671 1.64439 1.65055 1.65562 1.68164 1.68371 1.70503 1.70657 1.71572 1.72107 1.73355 1.75138 1.76149 1.77661 1.78209 1.78862 1.81087 1.81470 1.83004 1.83929 1.84729 1.87858 1.90352 1.91357 1.92288 1.93480 1.94977 1.95652 1.96903 1.98599 2.00040 2.00227 2.01337 2.05108 2.05577 2.07309 2.09144 2.09476 2.10407 2.11253 2.13569 2.15090 2.16939 2.17645 2.19524 2.21625 2.23883 2.25524 2.27803 2.30670 2.31964 2.33274 2.34369 2.35113 2.37683 2.38528 2.40860 2.41298 2.43772 2.45722 2.47463 2.48287 2.50324 2.50852 2.52806 2.54167 2.57553 2.60151 2.61977 2.64270 2.66327 2.67520 2.68574 2.70818 2.72144 2.73997 2.75309 2.76963 2.77379 2.78526 2.78666 2.79948 2.82082 2.82984 2.84716 2.86125 2.87359 2.88681 2.90461 2.91375 2.92766 2.93269 2.96255 2.96783 2.98543 3.01700 3.04569 3.06610 3.08476 3.09653 3.11985 3.14832 3.20157 3.23584 3.30994 3.34061 3.36460 3.37157 3.39349 3.47615 3.49693 3.50822 3.51212 3.57374 3.61406 3.66967 3.71101 3.72534 3.74232 3.75088 3.75746 3.76331 3.77092 3.77711 3.78526 3.89140 3.90804 3.91746 3.92613 3.96083 4.00800 4.02947 4.03166 4.05669 4.10036 4.15794 4.15870 4.16983 4.19819 4.21949 4.29476 4.69280 4.84281 4.87777 4.89973 4.92490 5.06248 5.10085 5.26579 5.77326 6.31909 6.33820 6.36115 6.38727 6.39082 6.41085 6.46103 6.71734 6.72870 9.77271 9.81153 23.49876 23.63847 23.76796 23.81602 23.83502 23.87682 23.89735 23.93984 23.95023 24.05812 24.08088 24.17546 25.90040 25.99185 26.03538 26.04805 26.49348 26.62695 35.57332 50.02603 66.74962 66.76010 66.81053 215.76878 215.81687 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.175294 -0.262007 -0.203084 0.753212 0.180230 -0.472209 0.114684 0.174602 -0.447805 -0.134310 -0.133666 -0.092943 0.172663 0.177820 0.265446 -0.203653 -0.085268 0.434117 -0.758045 0.222483 0.225364 0.328525 0.071342 -0.432614 -0.840638 0.220683 0.246680 0.062724 0.240372 0.00000 2.1817 0.6439 -2.9327 3.7115 -123.5673 -144.3135 -125.1305 9.9887 1.9588 8.4047 7.4365 -13.3097 5.8733 9.9887 1.9588 8.4047 27.2892 44.1003 12.7578 -66.7115 -53.1429 -31.0792 -10.0364 5.4203 -3.5528 11.4383 -6629.8431 -2380.9258 -721.6816 4.5124 6.3718 -48.9007 47.4023 -34.3581 9.6718 -1590.2487 -1274.2015 -464.3252 95.9550 31.3250 -17.1926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA MLEIFERM 2023-02-09T00:00:00.000 0 Wavefunction CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1813.5947771 RMSD=2.234e-10 Dipole=-0.8618849,-0.2959525,-1.1409595 Quadrupole=5.0740832,-9.6680494,4.5939662,7.7662837,-1.4127581,-6.133811 PG=C01 [X(C12H10Cl2F3N1O1)] 0 4.5188507844 1.3813881401 -0.8426337523 0 3.4469666102 1.2639672694 -0.7464946363 0 2.9089258685 0.1353344443 -0.1309175208 0 3.8243696264 -0.896597506 0.4613118629 0 1.5320707117 -0.0275597139 0.0035503717 0 0.6689040197 0.9518755876 -0.4967899566 0 1.2003023025 2.0820789648 -1.133373836 0 0.5412707111 2.8331281956 -1.5422282961 0 2.5788155582 2.2302748839 -1.247400919 0 5.0061971103 -0.9817964061 -0.1939212678 0 3.2848797539 -2.1401348917 0.4582319539 0 4.1311844578 -0.6223402716 1.761285619 0 2.9785103662 3.1070602609 -1.743158092 0 1.1424415599 -0.9070222114 0.4972613619 0 -3.8232311571 1.6411144448 -0.4704735449 0 -3.0109607815 1.0958587052 0.0001072633 0 -3.3369994081 1.1950594983 1.8113217744 0 -2.8061834297 -0.3298778186 -0.5073998598 0 -1.3177101288 -0.5819704397 -0.2363979507 0 -1.1547677331 -0.9751600451 0.7716946562 0 -0.8683984036 -1.2609664244 -0.9594330357 0 -0.7288236218 0.7626954347 -0.3719509543 0 -1.6543130013 1.760879538 -0.2320273054 0 -1.4606932239 2.966246232 -0.2583303616 0 -3.7578938007 -1.3669562904 0.0532323076 0 -2.9522447761 -0.2658241765 -1.5912042295 0 -3.6037981867 -1.5431666261 1.1148305902 0 -3.4931724268 -2.9835548728 -0.7657278849 0 -4.796048375 -1.0978957714 -0.1322122242 Gaussian 16 9-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C12H10Cl2F3NO)] 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5189,1.3814,-.8426;3.447,1.264,-.7465;2.9089,.1353,-.1309;3.8244,-.8966,.4613;1.5321,-.0276,.0036;.6689,.9519,-.4968;1.2003,2.0821,-1.1334;.5413,2.8331,-1.5422;2.5788,2.2303,-1.2474;5.0062,-.9818,-.1939;3.2849,-2.1401,.4582;4.1312,-.6223,1.7613;2.9785,3.1071,-1.7432;1.1424,-.907,.4973;-3.8232,1.6411,-.4705;-3.011,1.0959,.0001;-3.337,1.1951,1.8113;-2.8062,-.3299,-.5074;-1.3177,-.582,-.2364;-1.1548,-.9752,.7717;-.8684,-1.261,-.9594;-.7288,.7627,-.372;-1.6543,1.7609,-.232;-1.4607,2.9662,-.2583;-3.7579,-1.367,.0532;-2.9522,-.2658,-1.5912;-3.6038,-1.5432,1.1148;-3.4932,-2.9836,-.7657;-4.796,-1.0979,-.1322; oldchk=/home/mleiferm/archivo/herbicides/group12/flurochloridone/gaussian/octan #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 CONF2 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 1 12 35 12 12 1 1 14 12 16 12 1 1 35 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 3 0 0 1 1 2 0 0 0 1 1 3 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 3.6000000 14.2400000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 513 A 494 A 494 798 513 79 79 1697.3285643050 29 29 29 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 -0.0336124487 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082574 0.000000 2.156629 1.393641 0.000000 2.715105 2.503851 1.501218 0.000000 3.409108 2.428464 1.392963 2.493874 0.000000 3.889239 2.806668 2.412115 3.780446 1.398103 0.000000 3.404154 2.422082 2.777432 4.277998 2.419347 1.401778 0.000000 4.291634 3.396841 3.856900 5.357590 3.399213 2.156002 1.079611 0.000000 2.155964 1.392244 2.396723 3.774710 2.785385 2.417744 1.391137 2.145214 0.000000 2.498595 2.789264 2.377078 1.353996 3.608201 4.758459 4.975413 6.025541 4.161659 0.000000 3.951716 3.614630 2.380378 1.355524 2.782454 4.161241 4.970489 6.021842 4.744280 2.174853 0.000000 3.308415 3.211740 2.376640 1.363556 3.193554 4.423172 4.927779 5.978373 4.427127 2.172024 2.172068 0.000000 2.482244 2.147040 3.381614 4.648058 3.868982 3.395959 2.141132 2.460802 1.083644 4.819792 5.698512 5.245780 0.000000 4.293283 3.401611 2.145130 2.682189 1.081210 2.160527 3.405443 4.302284 3.866478 3.925803 2.472273 3.257512 4.950100 0.000000 8.354418 7.285204 6.906852 8.111350 5.629248 4.544780 5.086234 4.649563 6.475873 9.214931 8.104664 8.566020 7.073359 5.664576 0.000000 7.582203 6.503115 5.998736 7.134727 4.679873 3.716052 4.471258 4.244438 5.838559 8.284269 7.093599 7.554085 6.554210 4.637828 1.085603 0.000000 8.294129 7.250474 6.626228 7.581739 5.335792 4.629663 5.481345 5.382429 6.739757 8.852606 7.536820 7.686301 7.495048 5.119658 2.375284 1.842998 0.000000 7.529737 6.457507 5.746358 6.724865 4.378689 3.703949 4.718189 4.720268 6.008344 7.845799 6.427327 7.304762 6.841222 4.115104 2.218234 1.527161 2.825539 0.000000 6.187709 5.135156 4.288368 5.198728 2.913108 2.523316 3.773872 4.101695 4.910577 6.336676 4.908586 5.803690 5.859760 2.587713 3.357757 2.395442 3.380610 1.533801 0.000000 6.352112 5.338029 4.308307 4.989421 2.950778 2.940799 4.303760 4.768002 5.318948 6.236180 4.600641 5.389347 6.330323 2.314547 3.938092 2.886160 3.248509 2.186240 1.094257 0.000000 6.001511 5.004299 4.111481 4.916640 2.865464 2.733863 3.935191 4.369031 4.914771 5.930836 4.475760 5.727651 5.873039 2.508129 4.170395 3.326547 4.450072 2.196878 1.088897 1.777778 0.000000 5.304942 4.222414 3.699311 4.917230 2.424283 1.415986 2.458061 2.696179 3.722993 5.997117 5.022494 5.485317 4.595713 2.654265 3.218180 2.336145 3.428731 2.351061 1.474208 2.123557 2.111829 0.000000 6.214886 5.151180 4.845180 6.128529 3.661564 2.474252 3.010718 2.772532 4.378435 7.203202 6.331666 6.566964 5.055568 3.933370 2.185270 1.528605 2.706818 2.402894 2.366911 2.956842 3.205984 1.368386 0.000000 6.213544 5.217392 5.208058 6.585692 4.241237 2.941043 2.937405 2.382010 4.223452 7.577061 7.007785 6.944487 4.683062 4.727519 2.717087 2.443045 3.307731 3.568867 3.551164 4.085245 4.325701 2.324689 1.221102 0.000000 8.767011 7.711766 6.836466 7.607791 5.457122 5.027529 6.155289 6.218442 7.401730 8.776031 7.096653 8.106137 8.283899 4.941861 3.054018 2.574138 3.135595 1.515121 2.579648 2.728728 3.063643 3.727125 3.780183 4.914351 0.000000 7.687063 6.633529 6.053651 7.108671 4.765406 3.974073 4.792276 4.670177 6.077939 8.111832 6.827514 7.844824 6.824463 4.641043 2.377198 2.095209 3.722822 1.095476 2.146428 3.052437 2.394130 2.736427 2.763968 3.800994 2.136758 0.000000 8.852238 7.813950 6.839944 7.484839 5.468927 5.203705 6.424656 6.587375 7.618642 8.726969 6.945601 7.816379 8.550994 4.828340 3.563844 2.925495 2.837986 2.177129 2.824166 2.537346 3.444506 3.974041 4.065863 5.178154 1.087100 3.062474 0.000000 9.124207 8.136790 7.149638 7.707622 5.880711 5.734354 6.915527 7.121340 8.017797 8.750616 6.939123 8.372093 8.940562 5.234123 4.645824 4.178594 4.911862 2.753305 3.283357 3.444627 3.145516 4.672374 5.116239 6.307817 1.831438 2.891379 2.371383 0.000000 9.665345 8.596687 7.803043 8.643171 6.419435 5.848092 6.860815 6.777025 8.167557 9.803127 8.169228 9.138215 8.984462 5.974808 2.926255 2.831361 3.341226 2.165682 3.517936 3.753803 4.017128 4.479017 4.248889 5.259064 1.088369 2.494116 1.781809 2.377927 0.000000 C12H10Cl2F3NO 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6101,-1.2291,-.7844;-3.5344,-1.1404,-.7004;-2.9588,-.0177,-.1084;-3.8391,1.0489,.4758;-1.5767,.1085,.0103;-.7463,-.9027,-.4824;-1.3155,-2.0275,-1.0954;-.6819,-2.8032,-1.4983;-2.6987,-2.1386,-1.1938;-5.0245,1.1569,-.1694;-3.265,2.2766,.4473;-4.1404,.8042,1.7829;-3.1277,-3.0116,-1.6715;-1.1577,.9844,.4859;3.7248,-1.7176,-.4878;2.9329,-1.1423,-.0184;3.2741,-1.2217,1.791;2.763,.2804,-.547;1.285,.5786,-.2659;1.1432,.9922,.7372;.8476,1.2583,-.9955;.6573,-.751,-.374;1.5559,-1.7724,-.2267;1.3283,-2.9721,-.2316;3.7489,1.2991,-.0124;2.8963,.195,-1.631;3.6105,1.4965,1.0476;3.5214,2.9092,-.8549;4.7772,.998,-.2034; 0.4404581 0.1580548 0.1324299 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= 494 RedAO= T EigKep= 1.06D-06 NBF= 494 NBsUse= 493 1.00D-06 EigRej= 7.26D-07 NBFU= 493 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= 507 507 507 507 507 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1813.59477707912 -1813.59477707909 0.000000000027 -1813.59477708 2 1.808085618053e+03 -7.676443492328e+03 2.357469895830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324084886 LenY= 11323821204 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 4.6276 267.92 0.3498 0.000 79 80 0.69605 -1813.42471518 2 Singlet-A 4.7507 260.98 0.0280 0.000 78 80 -0.42515 79 81 0.53495 3 Singlet-A 4.8336 256.50 0.0149 0.000 77 80 0.50555 78 80 -0.31721 78 82 0.11387 79 81 -0.31780 4 Singlet-A 5.5308 224.17 0.0658 0.000 77 80 0.35354 78 80 0.33467 78 81 0.12069 79 81 0.25270 79 82 0.39781 5 Singlet-A 5.6614 219.00 0.0331 0.000 77 80 -0.28749 78 80 -0.26706 78 81 0.28767 79 81 -0.11318 79 82 0.47504 6 Singlet-A 5.8032 213.65 0.1145 0.000 77 81 0.48353 78 81 -0.45526 79 82 0.18814 7 Singlet-A 5.9627 207.93 0.0071 0.000 73 80 -0.30028 74 80 0.17865 75 80 -0.22430 76 80 0.52336 8 Singlet-A 6.0008 206.61 0.0016 0.000 79 83 0.64014 79 84 -0.26683 9 Singlet-A 6.1099 202.92 0.2620 0.000 73 80 0.17228 74 80 0.28207 74 81 -0.13757 75 80 0.14334 77 81 0.40990 78 81 0.33813 79 82 -0.14784 10 Singlet-A 6.1811 200.59 0.0069 0.000 79 83 0.27476 79 84 0.61066 79 85 -0.17176 PT7276.500S Thu Feb 9 04:32:03 2023 -101.55580 -101.54763 -24.72271 -24.72263 -24.71816 -19.12013 -14.37942 -10.43886 -10.30161 -10.25680 -10.24120 -10.23847 -10.22360 -10.21351 -10.21263 -10.19977 -10.19410 -10.19172 -10.19052 -9.47021 -9.46199 -7.23471 -7.22632 -7.22498 -7.22489 -7.21690 -7.21679 -1.32604 -1.24036 -1.23508 -1.07206 -0.98641 -0.89664 -0.87604 -0.85761 -0.81146 -0.79124 -0.76721 -0.72876 -0.71874 -0.69517 -0.65199 -0.64153 -0.61081 -0.60497 -0.60397 -0.58969 -0.54576 -0.52535 -0.52222 -0.51103 -0.49392 -0.48468 -0.48358 -0.47916 -0.46596 -0.45655 -0.45243 -0.44696 -0.43994 -0.43632 -0.43575 -0.42482 -0.42245 -0.41981 -0.40791 -0.39111 -0.38412 -0.38246 -0.37044 -0.36435 -0.32889 -0.32101 -0.31564 -0.31153 -0.30658 -0.28514 -0.27710 -0.24839 -0.05759 -0.04314 -0.01868 -0.00579 0.00313 0.01296 0.01983 0.02714 0.02761 0.02931 0.03526 0.04580 0.04689 0.05204 0.05488 0.06135 0.06602 0.07179 0.07573 0.07793 0.08193 0.08861 0.09099 0.09388 0.09610 0.10147 0.10463 0.10744 0.11050 0.11726 0.11843 0.12117 0.12625 0.12814 0.13403 0.13912 0.14522 0.14645 0.14893 0.15242 0.15533 0.15840 0.16467 0.16803 0.17145 0.17225 0.17758 0.18416 0.19055 0.19469 0.19908 0.20057 0.20095 0.20355 0.20912 0.21332 0.21389 0.21805 0.21868 0.22327 0.22930 0.23109 0.23511 0.23690 0.24127 0.24301 0.24723 0.25529 0.25798 0.26362 0.26694 0.27081 0.27188 0.27562 0.28044 0.28384 0.29141 0.29246 0.29475 0.29711 0.30322 0.31190 0.31835 0.32465 0.33306 0.33769 0.33823 0.34644 0.34864 0.35085 0.35466 0.36461 0.37020 0.37172 0.37724 0.39131 0.39479 0.39945 0.40289 0.41678 0.41835 0.42957 0.43155 0.43866 0.44413 0.44603 0.45167 0.46236 0.46350 0.47006 0.47261 0.48013 0.48235 0.49223 0.50519 0.50833 0.51949 0.52493 0.53296 0.54913 0.55098 0.55606 0.56510 0.57482 0.58129 0.58937 0.60587 0.60820 0.61709 0.62249 0.62776 0.63222 0.64593 0.64994 0.65644 0.66395 0.67121 0.67818 0.68332 0.68904 0.69521 0.70394 0.70850 0.71679 0.72659 0.73025 0.73296 0.74298 0.74932 0.75332 0.75947 0.77441 0.79669 0.80412 0.81112 0.83767 0.84363 0.85341 0.86972 0.87211 0.88212 0.88454 0.89510 0.90055 0.91041 0.91404 0.92267 0.94190 0.94421 0.94796 0.95112 0.95594 0.96792 0.97828 1.00067 1.00952 1.01682 1.03660 1.04878 1.05032 1.05521 1.06899 1.07703 1.08700 1.09761 1.11521 1.12413 1.13284 1.14572 1.15497 1.16943 1.17262 1.20308 1.21604 1.22888 1.26364 1.28476 1.30465 1.32194 1.33390 1.33946 1.36491 1.38717 1.39207 1.41252 1.41598 1.41876 1.42551 1.44501 1.45236 1.46374 1.46836 1.48052 1.49099 1.50525 1.50869 1.51664 1.52641 1.54082 1.54572 1.55339 1.56196 1.56651 1.57716 1.58012 1.58530 1.59356 1.61247 1.63671 1.64439 1.65055 1.65562 1.68164 1.68371 1.70503 1.70657 1.71572 1.72107 1.73355 1.75138 1.76149 1.77661 1.78209 1.78862 1.81087 1.81470 1.83004 1.83929 1.84729 1.87858 1.90352 1.91357 1.92288 1.93480 1.94977 1.95652 1.96903 1.98599 2.00040 2.00227 2.01337 2.05108 2.05577 2.07309 2.09144 2.09476 2.10407 2.11253 2.13569 2.15090 2.16939 2.17645 2.19524 2.21625 2.23883 2.25524 2.27803 2.30670 2.31964 2.33274 2.34369 2.35113 2.37683 2.38528 2.40860 2.41298 2.43772 2.45722 2.47463 2.48287 2.50324 2.50852 2.52806 2.54167 2.57553 2.60151 2.61977 2.64270 2.66327 2.67520 2.68574 2.70818 2.72144 2.73997 2.75309 2.76963 2.77379 2.78526 2.78666 2.79948 2.82082 2.82984 2.84716 2.86125 2.87359 2.88681 2.90461 2.91375 2.92766 2.93269 2.96255 2.96783 2.98543 3.01700 3.04569 3.06610 3.08476 3.09653 3.11985 3.14832 3.20157 3.23584 3.30994 3.34061 3.36460 3.37157 3.39349 3.47615 3.49693 3.50822 3.51212 3.57374 3.61406 3.66967 3.71101 3.72534 3.74232 3.75088 3.75746 3.76331 3.77092 3.77711 3.78526 3.89140 3.90804 3.91746 3.92613 3.96083 4.00800 4.02947 4.03166 4.05669 4.10036 4.15794 4.15870 4.16983 4.19819 4.21949 4.29476 4.69280 4.84281 4.87777 4.89973 4.92490 5.06248 5.10085 5.26579 5.77326 6.31909 6.33820 6.36115 6.38727 6.39082 6.41085 6.46103 6.71734 6.72870 9.77271 9.81153 23.49876 23.63847 23.76796 23.81602 23.83502 23.87682 23.89735 23.93984 23.95023 24.05812 24.08088 24.17546 25.90040 25.99185 26.03538 26.04805 26.49348 26.62695 35.57332 50.02603 66.74962 66.76010 66.81053 215.76878 215.81687 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.175294 -0.262007 -0.203084 0.753212 0.180230 -0.472209 0.114684 0.174602 -0.447805 -0.134310 -0.133666 -0.092943 0.172663 0.177820 0.265446 -0.203653 -0.085268 0.434117 -0.758045 0.222483 0.225364 0.328525 0.071342 -0.432614 -0.840638 0.220683 0.246680 0.062724 0.240372 0.00000 2.1817 0.6439 -2.9327 3.7115 -123.5673 -144.3135 -125.1305 9.9887 1.9588 8.4047 7.4365 -13.3097 5.8733 9.9887 1.9588 8.4047 27.2892 44.1003 12.7578 -66.7115 -53.1429 -31.0792 -10.0364 5.4203 -3.5528 11.4383 -6629.8431 -2380.9258 -721.6816 4.5124 6.3718 -48.9007 47.4023 -34.3581 9.6718 -1590.2487 -1274.2015 -464.3252 95.9550 31.3250 -17.1926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA MLEIFERM 2023-02-09T00:00:00.000 0 Electronic spectrum CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1813.5947771 RMSD=1.521e-10 PG=C01 [X(C12H10Cl2F3N1O1)] 0 4.5188507844 1.3813881401 -0.8426337523 0 3.4469666102 1.2639672694 -0.7464946363 0 2.9089258685 0.1353344443 -0.1309175208 0 3.8243696264 -0.896597506 0.4613118629 0 1.5320707117 -0.0275597139 0.0035503717 0 0.6689040197 0.9518755876 -0.4967899566 0 1.2003023025 2.0820789648 -1.133373836 0 0.5412707111 2.8331281956 -1.5422282961 0 2.5788155582 2.2302748839 -1.247400919 0 5.0061971103 -0.9817964061 -0.1939212678 0 3.2848797539 -2.1401348917 0.4582319539 0 4.1311844578 -0.6223402716 1.761285619 0 2.9785103662 3.1070602609 -1.743158092 0 1.1424415599 -0.9070222114 0.4972613619 0 -3.8232311571 1.6411144448 -0.4704735449 0 -3.0109607815 1.0958587052 0.0001072633 0 -3.3369994081 1.1950594983 1.8113217744 0 -2.8061834297 -0.3298778186 -0.5073998598 0 -1.3177101288 -0.5819704397 -0.2363979507 0 -1.1547677331 -0.9751600451 0.7716946562 0 -0.8683984036 -1.2609664244 -0.9594330357 0 -0.7288236218 0.7626954347 -0.3719509543 0 -1.6543130013 1.760879538 -0.2320273054 0 -1.4606932239 2.966246232 -0.2583303616 0 -3.7578938007 -1.3669562904 0.0532323076 0 -2.9522447761 -0.2658241765 -1.5912042295 0 -3.6037981867 -1.5431666261 1.1148305902 0 -3.4931724268 -2.9835548728 -0.7657278849 0 -4.796048375 -1.0978957714 -0.1322122242 Gaussian 16 9-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C12H10Cl2F3NO)] 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5189,1.3814,-.8426;3.447,1.264,-.7465;2.9089,.1353,-.1309;3.8244,-.8966,.4613;1.5321,-.0276,.0036;.6689,.9519,-.4968;1.2003,2.0821,-1.1334;.5413,2.8331,-1.5422;2.5788,2.2303,-1.2474;5.0062,-.9818,-.1939;3.2849,-2.1401,.4582;4.1312,-.6223,1.7613;2.9785,3.1071,-1.7432;1.1424,-.907,.4973;-3.8232,1.6411,-.4705;-3.011,1.0959,.0001;-3.337,1.1951,1.8113;-2.8062,-.3299,-.5074;-1.3177,-.582,-.2364;-1.1548,-.9752,.7717;-.8684,-1.261,-.9594;-.7288,.7627,-.372;-1.6543,1.7609,-.232;-1.4607,2.9662,-.2583;-3.7579,-1.367,.0532;-2.9522,-.2658,-1.5912;-3.6038,-1.5432,1.1148;-3.4932,-2.9836,-.7657;-4.796,-1.0979,-.1322; oldchk=/home/mleiferm/archivo/herbicides/group12/flurochloridone/gaussian/octan #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 CONF2 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 1 12 35 12 12 1 1 14 12 16 12 1 1 35 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 3 0 0 1 1 2 0 0 0 1 1 3 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 3.6000000 14.2400000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 961 A 847 A 847 1246 961 79 79 1697.3285643050 29 29 29 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 -0.0336124487 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082574 0.000000 2.156629 1.393641 0.000000 2.715105 2.503851 1.501218 0.000000 3.409108 2.428464 1.392963 2.493874 0.000000 3.889239 2.806668 2.412115 3.780446 1.398103 0.000000 3.404154 2.422082 2.777432 4.277998 2.419347 1.401778 0.000000 4.291634 3.396841 3.856900 5.357590 3.399213 2.156002 1.079611 0.000000 2.155964 1.392244 2.396723 3.774710 2.785385 2.417744 1.391137 2.145214 0.000000 2.498595 2.789264 2.377078 1.353996 3.608201 4.758459 4.975413 6.025541 4.161659 0.000000 3.951716 3.614630 2.380378 1.355524 2.782454 4.161241 4.970489 6.021842 4.744280 2.174853 0.000000 3.308415 3.211740 2.376640 1.363556 3.193554 4.423172 4.927779 5.978373 4.427127 2.172024 2.172068 0.000000 2.482244 2.147040 3.381614 4.648058 3.868982 3.395959 2.141132 2.460802 1.083644 4.819792 5.698512 5.245780 0.000000 4.293283 3.401611 2.145130 2.682189 1.081210 2.160527 3.405443 4.302284 3.866478 3.925803 2.472273 3.257512 4.950100 0.000000 8.354418 7.285204 6.906852 8.111350 5.629248 4.544780 5.086234 4.649563 6.475873 9.214931 8.104664 8.566020 7.073359 5.664576 0.000000 7.582203 6.503115 5.998736 7.134727 4.679873 3.716052 4.471258 4.244438 5.838559 8.284269 7.093599 7.554085 6.554210 4.637828 1.085603 0.000000 8.294129 7.250474 6.626228 7.581739 5.335792 4.629663 5.481345 5.382429 6.739757 8.852606 7.536820 7.686301 7.495048 5.119658 2.375284 1.842998 0.000000 7.529737 6.457507 5.746358 6.724865 4.378689 3.703949 4.718189 4.720268 6.008344 7.845799 6.427327 7.304762 6.841222 4.115104 2.218234 1.527161 2.825539 0.000000 6.187709 5.135156 4.288368 5.198728 2.913108 2.523316 3.773872 4.101695 4.910577 6.336676 4.908586 5.803690 5.859760 2.587713 3.357757 2.395442 3.380610 1.533801 0.000000 6.352112 5.338029 4.308307 4.989421 2.950778 2.940799 4.303760 4.768002 5.318948 6.236180 4.600641 5.389347 6.330323 2.314547 3.938092 2.886160 3.248509 2.186240 1.094257 0.000000 6.001511 5.004299 4.111481 4.916640 2.865464 2.733863 3.935191 4.369031 4.914771 5.930836 4.475760 5.727651 5.873039 2.508129 4.170395 3.326547 4.450072 2.196878 1.088897 1.777778 0.000000 5.304942 4.222414 3.699311 4.917230 2.424283 1.415986 2.458061 2.696179 3.722993 5.997117 5.022494 5.485317 4.595713 2.654265 3.218180 2.336145 3.428731 2.351061 1.474208 2.123557 2.111829 0.000000 6.214886 5.151180 4.845180 6.128529 3.661564 2.474252 3.010718 2.772532 4.378435 7.203202 6.331666 6.566964 5.055568 3.933370 2.185270 1.528605 2.706818 2.402894 2.366911 2.956842 3.205984 1.368386 0.000000 6.213544 5.217392 5.208058 6.585692 4.241237 2.941043 2.937405 2.382010 4.223452 7.577061 7.007785 6.944487 4.683062 4.727519 2.717087 2.443045 3.307731 3.568867 3.551164 4.085245 4.325701 2.324689 1.221102 0.000000 8.767011 7.711766 6.836466 7.607791 5.457122 5.027529 6.155289 6.218442 7.401730 8.776031 7.096653 8.106137 8.283899 4.941861 3.054018 2.574138 3.135595 1.515121 2.579648 2.728728 3.063643 3.727125 3.780183 4.914351 0.000000 7.687063 6.633529 6.053651 7.108671 4.765406 3.974073 4.792276 4.670177 6.077939 8.111832 6.827514 7.844824 6.824463 4.641043 2.377198 2.095209 3.722822 1.095476 2.146428 3.052437 2.394130 2.736427 2.763968 3.800994 2.136758 0.000000 8.852238 7.813950 6.839944 7.484839 5.468927 5.203705 6.424656 6.587375 7.618642 8.726969 6.945601 7.816379 8.550994 4.828340 3.563844 2.925495 2.837986 2.177129 2.824166 2.537346 3.444506 3.974041 4.065863 5.178154 1.087100 3.062474 0.000000 9.124207 8.136790 7.149638 7.707622 5.880711 5.734354 6.915527 7.121340 8.017797 8.750616 6.939123 8.372093 8.940562 5.234123 4.645824 4.178594 4.911862 2.753305 3.283357 3.444627 3.145516 4.672374 5.116239 6.307817 1.831438 2.891379 2.371383 0.000000 9.665345 8.596687 7.803043 8.643171 6.419435 5.848092 6.860815 6.777025 8.167557 9.803127 8.169228 9.138215 8.984462 5.974808 2.926255 2.831361 3.341226 2.165682 3.517936 3.753803 4.017128 4.479017 4.248889 5.259064 1.088369 2.494116 1.781809 2.377927 0.000000 C12H10Cl2F3NO 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6101,-1.2291,-.7844;-3.5344,-1.1404,-.7004;-2.9588,-.0177,-.1084;-3.8391,1.0489,.4758;-1.5767,.1085,.0103;-.7463,-.9027,-.4824;-1.3155,-2.0275,-1.0954;-.6819,-2.8032,-1.4983;-2.6987,-2.1386,-1.1938;-5.0245,1.1569,-.1694;-3.265,2.2766,.4473;-4.1404,.8042,1.7829;-3.1277,-3.0116,-1.6715;-1.1577,.9844,.4859;3.7248,-1.7176,-.4878;2.9329,-1.1423,-.0184;3.2741,-1.2217,1.791;2.763,.2804,-.547;1.285,.5786,-.2659;1.1432,.9922,.7372;.8476,1.2583,-.9955;.6573,-.751,-.374;1.5559,-1.7724,-.2267;1.3283,-2.9721,-.2316;3.7489,1.2991,-.0124;2.8963,.195,-1.631;3.6105,1.4965,1.0476;3.5214,2.9092,-.8549;4.7772,.998,-.2034; 0.4404581 0.1580548 0.1324299 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= 847 RedAO= T EigKep= 1.07D-06 NBF= 847 NBsUse= 845 1.00D-06 EigRej= 7.11D-07 NBFU= 845 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= 952 952 952 952 952 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1813.59745182234 -1813.62887799632 -0.031426173977 -1813.66023222146 -0.031354225138 -1813.66087357282 -0.000641351366 -1813.66092628231 -0.000052709490 -1813.66093075567 -0.000004473361 -1813.66093192597 -0.000001170294 -1813.66093195201 -0.000000026039 -1813.66093196280 -0.000000010797 -1813.66093196301 -0.000000000209 -1813.66093196300 0.000000000016 -1813.66093196298 0.000000000020 -1813.66093196319 -0.000000000211 -1813.66093196 13 1.807775513929e+03 -7.676658920091e+03 2.357929272833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322757490 LenY= 11321833008 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. PT7350.800S Thu Feb 9 04:47:26 2023 -101.55412 -101.54635 -24.72049 -24.72040 -24.71615 -19.11844 -14.37743 -10.43371 -10.29814 -10.25429 -10.23866 -10.23622 -10.22134 -10.21080 -10.21039 -10.19745 -10.19188 -10.18959 -10.18858 -9.46879 -9.46075 -7.23260 -7.22442 -7.22390 -7.22382 -7.21600 -7.21591 -1.31993 -1.23558 -1.23057 -1.06784 -0.98312 -0.89372 -0.87318 -0.85502 -0.80885 -0.78872 -0.76475 -0.72654 -0.71571 -0.69304 -0.64914 -0.63870 -0.60765 -0.60135 -0.60119 -0.58728 -0.54345 -0.52307 -0.52043 -0.50908 -0.49170 -0.48245 -0.48141 -0.47718 -0.46394 -0.45466 -0.45062 -0.44536 -0.43824 -0.43438 -0.43379 -0.42348 -0.42072 -0.41757 -0.40596 -0.39004 -0.38192 -0.38080 -0.36834 -0.36285 -0.32837 -0.32051 -0.31473 -0.31095 -0.30608 -0.28400 -0.27596 -0.24745 -0.05674 -0.04226 -0.01858 -0.00731 0.00184 0.01179 0.01816 0.02592 0.02613 0.02751 0.03397 0.04469 0.04554 0.05050 0.05354 0.06003 0.06461 0.07014 0.07313 0.07713 0.08042 0.08642 0.08962 0.09291 0.09491 0.10007 0.10245 0.10672 0.10894 0.11548 0.11665 0.12082 0.12383 0.12507 0.13157 0.13648 0.14249 0.14357 0.14550 0.14902 0.15164 0.15753 0.16169 0.16331 0.16698 0.16931 0.17391 0.18000 0.18668 0.18997 0.19401 0.19482 0.19725 0.19889 0.20271 0.20724 0.21002 0.21201 0.21378 0.21579 0.21973 0.22576 0.22683 0.22968 0.23197 0.23230 0.23938 0.24609 0.24899 0.25574 0.25641 0.26256 0.26298 0.26501 0.27116 0.27474 0.27848 0.28280 0.28425 0.28885 0.28944 0.30009 0.30116 0.30526 0.30676 0.31097 0.31417 0.31753 0.32534 0.32859 0.33237 0.33352 0.33655 0.34102 0.34709 0.35170 0.35496 0.35935 0.36139 0.36597 0.36866 0.37273 0.37784 0.37942 0.38174 0.38526 0.39102 0.39634 0.40301 0.41002 0.41184 0.41580 0.41824 0.42077 0.42873 0.43458 0.43673 0.44082 0.44462 0.44813 0.45265 0.45428 0.46331 0.47202 0.47725 0.48125 0.48628 0.49361 0.49572 0.50280 0.50509 0.50687 0.51596 0.52518 0.52819 0.53461 0.53802 0.54250 0.54962 0.55332 0.55678 0.56127 0.56596 0.57503 0.57748 0.58000 0.58510 0.59204 0.59585 0.59804 0.60248 0.60827 0.61514 0.61912 0.62494 0.62718 0.63957 0.64399 0.64763 0.65117 0.65275 0.66190 0.66336 0.67423 0.67517 0.68108 0.68976 0.69776 0.69940 0.70176 0.70638 0.71566 0.72178 0.72926 0.73423 0.73955 0.74172 0.74716 0.75021 0.76290 0.76863 0.77236 0.78525 0.78711 0.79144 0.79805 0.80070 0.80808 0.81740 0.83244 0.83744 0.83969 0.85099 0.86611 0.87079 0.88096 0.88750 0.89948 0.91552 0.92549 0.92650 0.93571 0.93929 0.94920 0.95906 0.96286 0.97389 0.99227 0.99614 1.00607 1.01386 1.03457 1.03890 1.04871 1.05321 1.05980 1.06129 1.07256 1.08526 1.08963 1.10245 1.10519 1.11141 1.11267 1.11821 1.12058 1.13029 1.13697 1.14913 1.15007 1.15816 1.16077 1.16691 1.17179 1.18218 1.18864 1.19159 1.19632 1.20118 1.20307 1.20519 1.21454 1.21975 1.22876 1.23162 1.23180 1.23678 1.24185 1.25305 1.25587 1.26193 1.26978 1.27565 1.27963 1.28757 1.29648 1.29764 1.29831 1.30420 1.31382 1.31746 1.32130 1.32502 1.33039 1.33572 1.33731 1.34418 1.34593 1.35826 1.36241 1.36300 1.36850 1.37796 1.38721 1.38838 1.39514 1.39770 1.40989 1.41362 1.42007 1.42409 1.42742 1.43633 1.43766 1.44172 1.44725 1.45451 1.46039 1.46353 1.47586 1.47993 1.49387 1.49797 1.50273 1.50573 1.50975 1.51517 1.52265 1.52640 1.54412 1.55667 1.56402 1.56481 1.57215 1.57775 1.59341 1.59433 1.60261 1.60814 1.62780 1.63699 1.64053 1.65072 1.65506 1.66603 1.67557 1.67724 1.69102 1.70219 1.71161 1.71196 1.72669 1.73768 1.74877 1.75103 1.76381 1.78195 1.78708 1.79375 1.80248 1.82969 1.84066 1.84509 1.85444 1.87007 1.87965 1.88345 1.89430 1.89893 1.90908 1.92042 1.93187 1.94156 1.95854 1.96108 1.97617 1.99666 2.00573 2.02562 2.03545 2.05258 2.05571 2.05926 2.06778 2.07305 2.09161 2.10063 2.10817 2.11161 2.12007 2.13186 2.14432 2.15587 2.15947 2.17199 2.18435 2.18959 2.19380 2.19673 2.21632 2.22945 2.23877 2.24600 2.25353 2.28132 2.29576 2.30312 2.31876 2.32439 2.32899 2.34492 2.35127 2.35859 2.36656 2.38361 2.40116 2.40466 2.41712 2.42403 2.43781 2.45152 2.46189 2.47632 2.48977 2.49131 2.50666 2.52684 2.53839 2.55311 2.57100 2.59191 2.59666 2.61751 2.63670 2.65625 2.67236 2.68204 2.70022 2.71990 2.74154 2.77598 2.78982 2.80385 2.81642 2.81785 2.82999 2.84431 2.85004 2.85778 2.87292 2.88710 2.88834 2.89173 2.90032 2.90994 2.91992 2.92681 2.93069 2.94530 2.97029 2.97767 2.98707 2.99900 3.01003 3.01607 3.04352 3.05048 3.06584 3.07214 3.07973 3.08935 3.09407 3.10596 3.11370 3.13131 3.14830 3.15629 3.17210 3.18027 3.18696 3.19662 3.20716 3.21992 3.22988 3.23747 3.24753 3.24990 3.27339 3.27628 3.30458 3.30968 3.31576 3.32347 3.33028 3.35339 3.36052 3.36991 3.37336 3.38528 3.39620 3.41071 3.41597 3.43066 3.44291 3.46492 3.47287 3.48635 3.49125 3.50107 3.51953 3.53626 3.54249 3.55629 3.56623 3.58192 3.59807 3.60662 3.62615 3.63108 3.65188 3.65718 3.66725 3.67816 3.69698 3.71065 3.73385 3.73908 3.75032 3.76236 3.76749 3.79721 3.81230 3.82284 3.83295 3.83721 3.87326 3.89075 3.90811 3.92724 3.95911 3.98808 3.99911 4.02261 4.02713 4.07215 4.08291 4.09844 4.12496 4.14498 4.14790 4.15558 4.17995 4.19810 4.21017 4.23792 4.26056 4.26618 4.28526 4.30184 4.30474 4.31603 4.33627 4.34311 4.35465 4.37025 4.42701 4.44167 4.45333 4.46676 4.47414 4.48913 4.49800 4.51623 4.53765 4.55271 4.56088 4.57725 4.58145 4.59120 4.60964 4.61631 4.64208 4.64970 4.65845 4.67484 4.69349 4.69858 4.70581 4.71274 4.71895 4.72590 4.73628 4.76141 4.76348 4.77088 4.77914 4.78851 4.80088 4.81522 4.82375 4.86782 4.88499 4.89836 4.91635 4.92279 4.92407 4.94398 4.96482 4.98022 5.04081 5.07442 5.10656 5.13032 5.13498 5.16218 5.17442 5.17981 5.18572 5.18898 5.20031 5.22991 5.24552 5.25887 5.29505 5.31921 5.32919 5.36858 5.37702 5.40798 5.43018 5.49315 5.55210 5.58416 5.62353 5.66231 5.67712 5.68248 5.69302 5.71062 5.74026 5.76517 5.78689 5.81979 5.87370 5.94131 5.94891 5.97604 6.07717 6.15214 6.30972 6.33982 6.40654 6.47608 6.47958 6.51872 6.52707 6.53153 6.58502 6.58961 6.59584 6.59969 6.60702 6.62079 6.63786 6.66911 6.67427 6.72272 6.73289 6.73307 6.75619 6.77759 6.82684 6.83198 6.84291 6.89356 6.90006 6.91694 7.04188 7.08881 7.12314 7.15291 7.15671 7.16596 7.17731 7.20813 7.23844 7.26557 7.27434 7.28767 7.31975 7.32980 7.34416 7.34737 7.36052 7.37704 7.38919 7.41634 7.42758 7.45987 7.46941 7.48045 7.48156 7.51450 7.53020 7.55324 7.57174 7.60579 7.61501 7.65146 7.67537 7.68345 7.69601 7.70962 7.77071 7.81247 7.83200 7.85684 7.86410 7.91933 7.92585 7.95121 7.96147 7.97065 8.01008 8.01793 8.08409 8.09877 8.10304 8.12817 8.14990 8.18811 8.30212 8.31613 8.38138 8.42357 8.45816 8.49600 8.58720 8.64974 8.92916 8.97591 9.08975 9.12473 9.38682 10.02668 10.06706 10.55133 10.63483 10.91195 11.33466 11.45594 14.41336 14.46272 14.68076 14.84077 15.07009 19.28493 19.29579 19.31636 19.34653 19.34826 19.35368 19.36893 19.37184 19.39582 19.45089 19.45164 19.45854 19.61573 19.84121 19.85570 24.08062 24.20337 24.34066 24.41496 24.47495 24.55596 24.96187 24.99982 25.14088 25.37413 25.41301 25.78930 26.08007 26.21227 26.38232 26.50305 27.99276 28.16172 36.14222 50.45413 66.95825 67.03174 67.04917 216.06461 216.10719 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.160098 -0.406338 0.659745 1.564514 -0.796799 0.300142 -0.039464 0.165175 -0.018437 -0.519579 -0.520703 -0.467596 0.157460 0.156542 0.156869 -0.511479 -0.443070 0.889404 -0.291847 0.169525 0.193714 -0.780189 1.239470 -0.836181 -0.269425 0.156932 0.227290 -0.475697 0.179926 -0.00000 2.1523 0.7118 -2.8441 3.6370 -122.7767 -143.6057 -124.5112 9.7263 1.8212 8.1470 7.5212 -13.3079 5.7867 9.7263 1.8212 8.1470 25.5212 45.1806 13.2784 -65.8038 -51.0105 -30.1883 -10.6112 5.5718 -2.9624 11.4660 -6588.1401 -2370.2307 -719.1861 -0.3540 4.5815 -50.7228 45.8768 -36.8574 9.6989 -1581.6735 -1266.8267 -463.7443 92.8655 30.4734 -18.4904 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA MLEIFERM 2023-02-09T00:00:00.000 0 Single Point CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1813.660932 RMSD=1.683e-09 Dipole=-0.8492246,-0.3217447,-1.1057976 Quadrupole=5.1498598,-9.6712271,4.5213673,7.5766261,-1.3142076,-5.9385981 PG=C01 [X(C12H10Cl2F3N1O1)] 0 4.5188507844 1.3813881401 -0.8426337523 0 3.4469666102 1.2639672694 -0.7464946363 0 2.9089258685 0.1353344443 -0.1309175208 0 3.8243696264 -0.896597506 0.4613118629 0 1.5320707117 -0.0275597139 0.0035503717 0 0.6689040197 0.9518755876 -0.4967899566 0 1.2003023025 2.0820789648 -1.133373836 0 0.5412707111 2.8331281956 -1.5422282961 0 2.5788155582 2.2302748839 -1.247400919 0 5.0061971103 -0.9817964061 -0.1939212678 0 3.2848797539 -2.1401348917 0.4582319539 0 4.1311844578 -0.6223402716 1.761285619 0 2.9785103662 3.1070602609 -1.743158092 0 1.1424415599 -0.9070222114 0.4972613619 0 -3.8232311571 1.6411144448 -0.4704735449 0 -3.0109607815 1.0958587052 0.0001072633 0 -3.3369994081 1.1950594983 1.8113217744 0 -2.8061834297 -0.3298778186 -0.5073998598 0 -1.3177101288 -0.5819704397 -0.2363979507 0 -1.1547677331 -0.9751600451 0.7716946562 0 -0.8683984036 -1.2609664244 -0.9594330357 0 -0.7288236218 0.7626954347 -0.3719509543 0 -1.6543130013 1.760879538 -0.2320273054 0 -1.4606932239 2.966246232 -0.2583303616 0 -3.7578938007 -1.3669562904 0.0532323076 0 -2.9522447761 -0.2658241765 -1.5912042295 0 -3.6037981867 -1.5431666261 1.1148305902 0 -3.4931724268 -2.9835548728 -0.7657278849 0 -4.796048375 -1.0978957714 -0.1322122242