Gaussian 16 GINC-DEPAZ21 APULGAR Optimization CONF166 octanol EM64L-G16RevC.01 15-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 116 116 804 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C23H19ClF3NO3)] C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) FOpt #p opt freq b3lyp/6-311+g(d,p) scrf=(smd,solvent=n-octanol)Empiricaldispersion=gd3 430.6992095999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2396,1.3471,-.6277;-1.8613,3.3561,-.5295;-2.1961,2.541,-2.5131;-.4307,1.9608,-1.3872;.1018,-2.0667,-.6399;-.7053,-4.1228,-1.069;3.0043,2.0081,.2218;2.8646,-3.9334,.0083;-2.0175,-1.9365,1.5714;-2.5772,-1.1873,.3735;-2.0412,-2.6306,.2123;-.7166,-1.5069,2.2218;-3.0376,-2.4502,2.5715;-1.9046,-.0264,-.2155;-.8434,-3.0314,-.5563;-2.5048,1.0736,-.673;1.3101,-2.3423,-1.3852;-1.7478,2.2237,-1.2727;1.9782,-1.0072,-1.6398;2.1715,-3.2447,-.6021;2.2008,-.1502,-.5588;2.3338,-.634,-2.9322;2.7639,1.0998,-.7877;2.9219,.6169,-3.1406;3.1345,1.487,-2.0786;2.3731,1.806,1.4526;3.0857,1.222,2.4928;1.0586,2.2314,1.6181;2.4605,1.0558,3.7296;.4428,2.0586,2.8561;1.1409,1.4697,3.9118;-3.6589,-1.1531,.3295;-2.8189,-3.3745,.0928;.0023,-1.0816,1.5275;-.9288,-.7581,2.9892;-.2462,-2.3654,2.7106;-2.6349,-3.3124,3.1122;-3.271,-1.6697,3.3024;-3.9686,-2.7546,2.0872;-.8271,-.0448,-.2974;1.0616,-2.8424,-2.3235;1.9274,-.4536,.4425;2.1511,-1.3029,-3.7651;3.2018,.9197,-4.1431;3.5734,2.466,-2.2308;4.1074,.9009,2.3266;.5384,2.689,.7868;3.0064,.6002,4.5482;-.5818,2.3856,2.9937;.6585,1.3351,4.8734; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6503111/Gau-1367016.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6503111/" chk=opt-b3lyp-pople.chk #p opt freq b3lyp/6-311+g(d,p) scrf=(smd,solvent=n-octanol) Empiricald 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 CONF166 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7568 1.3593 1.3565 1.3479 1.3532 1.4462 1.2138 1.3791 1.3979 1.1521 1.5197 1.5263 1.5166 1.5181 1.548 1.4653 1.0831 1.4785 1.0828 1.0861 1.093 1.0941 1.0945 1.0945 1.0927 1.334 1.0808 1.5019 1.5145 1.473 1.0918 1.3973 1.3914 1.39 1.0813 1.3979 1.0838 1.3977 1.3893 1.084 1.0837 1.3895 1.3915 1.3958 1.0837 1.3935 1.0822 1.3949 1.0843 1.3959 1.0844 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.6581 118.0724 120.9554 116.0156 121.6024 114.9776 112.9381 122.5753 114.548 122.539 111.7742 114.6475 125.001 114.9559 125.9713 113.7882 109.7672 113.8582 109.1792 109.7615 108.0047 107.958 107.9029 110.1723 109.9947 112.0155 108.0749 108.2375 108.2351 125.7817 118.3322 115.886 122.3757 113.8753 123.7489 124.3179 112.8775 122.8013 106.6879 109.3536 109.8744 111.8039 111.084 108.0249 106.1139 106.8919 112.1832 106.9106 112.1893 112.1471 118.7436 120.3491 120.8915 119.2529 120.2662 120.4774 119.0785 120.3515 120.5691 122.8453 116.5766 120.5723 120.7204 119.7717 119.501 119.4659 119.1647 121.3665 119.2317 119.1466 121.5932 118.926 119.5485 121.5243 119.0267 119.476 121.4973 120.2721 119.5723 120.1555 120.2138 119.535 120.2512 119.9669 119.9931 120.0399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 12 12 -1 -2 180.3807 estimate D2E/DX2|estimate D2E/DX2 178.7167 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 0.9683 -179.1501 164.3306 -74.5859 43.8194 -15.8327 165.0461 99.7728 -82.1377 0.0696 -146.6382 143.0522 -3.6557 4.197 145.5728 -138.1212 3.2546 -32.5304 88.2446 -153.6692 40.4406 161.2156 -80.6982 -176.5499 -55.7749 62.3113 154.6025 -86.358 34.0599 86.0774 -154.8831 -34.4651 -59.4974 59.5421 179.96 -1.624 -142.5754 140.3336 -0.6178 -140.5292 39.6131 147.1248 -32.7329 6.1487 -173.709 -46.8599 133.0198 27.8821 -152.2381 170.1078 -10.0125 1.0758 -179.6417 -179.0633 0.2191 64.0694 -55.2723 -175.6157 -115.2874 125.3709 5.0275 51.6962 -126.8689 -67.8125 113.6225 171.4288 -7.1362 -177.424 1.9028 1.133 -179.5403 178.5837 -1.0611 0.0498 -179.595 179.3856 -1.5273 0.0603 179.1474 -0.8589 -179.9023 178.7851 -0.2583 179.8795 -0.735 0.7371 -179.8775 0.4716 -178.9 179.5175 0.146 178.3039 -2.0793 0.2628 179.8796 -178.4266 1.4759 -0.3839 179.5186 0.0889 179.9267 -179.5201 0.3177 0.1536 -179.8987 -179.7468 0.2009 -0.3122 179.7747 179.8509 -0.0622 0.1892 -179.8977 -179.7582 0.1549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 835 A 804 A 1285 835 3409.5059712729 50 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= 804 RedAO= T EigKep= 1.09D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.69D-07 NBFU= 800 Berny optimization. local minimum Step number 23 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00217 0.00519 0.00538 0.00743 0.00811 0.01061 0.01376 0.01587 0.01661 0.01769 0.01928 0.01957 0.02031 0.02121 0.02136 0.02150 0.02151 0.02155 0.02160 0.02165 0.02170 0.02174 0.02175 0.02182 0.02188 0.02191 0.02196 0.02290 0.02363 0.02430 0.02749 0.02904 0.03340 0.03698 0.04581 0.05407 0.05561 0.05792 0.05884 0.06137 0.06344 0.07260 0.07964 0.09238 0.09622 0.10435 0.10700 0.10909 0.11511 0.13122 0.14789 0.15578 0.15914 0.15986 0.15998 0.15998 0.15999 0.15999 0.16000 0.16003 0.16004 0.16007 0.16020 0.16027 0.16033 0.16085 0.16262 0.18105 0.18404 0.19726 0.20420 0.21788 0.21983 0.22050 0.22613 0.23383 0.23482 0.23525 0.23982 0.24213 0.24622 0.24878 0.24983 0.25025 0.25038 0.25492 0.25657 0.26057 0.26922 0.29192 0.29468 0.29957 0.30566 0.30660 0.31156 0.32446 0.34079 0.34296 0.34300 0.34340 0.34458 0.34501 0.34595 0.35378 0.35466 0.35473 0.35491 0.35512 0.35517 0.35540 0.35554 0.35640 0.35717 0.35727 0.35858 0.35909 0.36256 0.37633 0.38979 0.39938 0.42168 0.42294 0.42692 0.43674 0.45562 0.46333 0.46374 0.46565 0.46655 0.46791 0.47165 0.47253 0.48252 0.53113 0.53329 0.53597 0.54899 0.55887 0.59114 0.63855 0.82389 0.98288 1.33134 -1.44045658e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 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2.11009 2.08160 2.09796 2.10354 2.07789 2.10134 2.10394 2.14503 2.03404 2.10407 2.10727 2.09024 2.08556 2.08511 2.07972 2.11830 2.08030 2.08008 2.12227 2.07573 2.08657 2.12087 2.07706 2.08563 2.12049 2.09922 2.08668 2.09729 2.09846 2.08645 2.09828 2.09362 2.09456 2.09501 3.14745 3.12268 0.01706 -3.12864 2.85902 -1.31065 0.75552 -0.22847 2.92353 1.71829 -1.45783 -0.00131 -2.56022 2.49422 -0.06470 0.07269 2.54103 -2.41012 0.05822 -0.56587 1.54217 -2.68042 0.70820 2.81624 -1.40635 -3.07985 -0.97181 1.08879 2.69633 -1.50940 0.59229 1.49964 -2.70609 -0.60441 -1.04021 1.03725 3.13894 -0.02725 -2.48991 2.45158 -0.01107 -2.48255 0.65867 2.53731 -0.60466 0.07585 -3.06612 -0.82403 2.31339 0.47799 -2.66778 2.96225 -0.18351 0.01114 3.13621 -3.13009 -0.00502 1.11569 -0.96751 -3.06865 -2.01109 2.18889 0.08775 0.91700 -2.19300 -1.16580 2.00738 3.00690 -0.10310 -3.09006 0.03708 0.01978 -3.13626 3.11090 -0.02420 0.00161 -3.13349 3.12473 -0.02767 -0.00237 3.12842 -0.01548 -3.14085 3.11961 -0.00577 -3.13761 -0.00739 0.01412 -3.13884 0.00773 -3.12223 3.13315 0.00318 3.11092 -0.03726 0.00472 3.13973 -3.11171 0.03104 -0.00551 3.13724 0.00057 3.14019 -3.13431 0.00531 0.00102 -3.14054 3.14143 -0.00013 -0.00494 3.13835 3.13864 -0.00126 0.00414 -3.13915 -3.13749 0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000020 0.000397 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.297781e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.757 1.3594 1.3562 1.3479 1.3528 1.4467 1.2138 1.3786 1.3975 1.1521 1.519 1.5269 1.5168 1.5182 1.5485 1.4651 1.083 1.4785 1.0828 1.0862 1.0931 1.0941 1.0945 1.0945 1.0926 1.3339 1.0808 1.5021 1.5142 1.4732 1.0917 1.3974 1.3911 1.3898 1.0814 1.3981 1.0837 1.3978 1.3891 1.084 1.0837 1.3897 1.3915 1.3956 1.0837 1.3936 1.0823 1.3951 1.0843 1.3958 1.0843 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.7102 118.2027 120.9618 116.0474 121.5903 114.9874 112.907 122.5038 114.5572 122.6193 111.7332 114.6559 124.8846 114.9816 125.9528 113.7798 109.8626 113.945 109.1779 109.7482 107.9652 107.9317 107.8914 110.1762 109.9872 112.0225 108.0687 108.2397 108.2353 125.8788 118.3153 115.8059 122.4079 113.8254 123.7662 124.3573 112.8633 122.7736 106.5728 109.209 109.9201 111.9387 111.1279 108.0555 106.1498 106.8904 112.0866 106.9064 112.2437 112.1616 118.6609 120.4143 120.8996 119.2667 120.204 120.5241 119.0541 120.398 120.5468 122.9017 116.5412 120.5543 120.7374 119.762 119.494 119.4681 119.1591 121.3695 119.193 119.1795 121.597 118.9305 119.5519 121.5165 119.0068 119.4977 121.4955 120.2765 119.5577 120.1657 120.2328 119.5448 120.2224 119.9554 120.0095 120.0351 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 12 -1 180.3358 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 0.9797 -179.2553 163.8109 -75.0928 43.2901 -13.0809 167.5137 98.4428 -83.5351 -0.0761 -146.6903 142.9073 -3.7069 4.1651 145.5896 -138.0894 3.3351 -32.4205 88.3611 -153.5752 40.5777 161.3593 -80.5771 -176.4616 -55.6799 62.3837 154.4893 -86.4811 33.9366 85.9239 -155.0465 -34.6288 -59.5984 59.4313 179.849 -1.5619 -142.6621 140.4656 -0.6346 -142.2326 37.7455 145.384 -34.6379 4.3518 -175.6701 -47.2154 132.546 27.3849 -152.8538 169.7233 -10.5153 0.6368 179.6886 -179.3417 -0.29 63.9234 -55.4351 -175.822 -115.2271 125.4145 5.0275 52.5378 -125.6525 -66.7989 115.0108 172.2797 -5.9106 -177.0477 2.1247 1.1335 -179.6941 178.2414 -1.3862 0.092 -179.5355 179.0324 -1.5853 -0.1372 179.2451 -0.8869 -179.9577 178.7401 -0.3307 -179.7706 -0.4219 0.8091 -179.8422 0.4431 -178.8908 179.5164 0.1825 178.243 -2.1343 0.2705 179.8932 -178.2887 1.778 -0.316 179.7507 0.0324 179.9195 -179.5826 0.3045 0.0585 -179.9403 179.9904 -0.0084 -0.2829 179.8142 179.8306 -0.0722 0.2368 -179.8605 -179.7644 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0643621491 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 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6.721088 4.963477 2.493808 4.298609 0.000000 7.613600 6.482548 8.151560 6.444476 6.535261 8.208133 5.252516 7.387948 5.463703 6.215789 6.774881 4.186419 5.882929 5.982332 7.172914 6.564629 7.281280 6.803296 7.047054 7.227297 5.835721 8.230206 6.047433 8.369682 7.391596 3.855388 3.401699 3.400203 2.152841 2.153729 1.084187 6.892147 7.650101 4.220375 3.329549 4.399504 6.044669 5.326018 6.899922 5.613581 8.334696 4.930690 9.164022 9.392461 7.775266 4.309226 4.306788 2.482220 2.484255 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2206,-1.5002,-.4965;1.7939,-3.4426,-.3517;2.15,-2.692,-2.3574;.3988,-2.0373,-1.2509;.0171,2.0407,-.7038;.9099,4.0555,-1.1588;-3.0404,-1.9211,.1432;-2.7054,4.0014,-.1921;2.0439,1.9098,1.5916;2.6164,1.0986,.442;2.1451,2.5556,.2118;.7035,1.5541,2.2061;3.0458,2.4182,2.6128;1.92,-.0565,-.1301;.9914,2.9747,-.6123;2.4937,-1.1825,-.557;-1.1549,2.3346,-1.4994;1.7089,-2.3294,-1.1272;-1.8493,1.0126,-1.7501;-2.0155,3.2777,-.7645;-2.1498,.1955,-.6571;-2.1454,.6075,-3.0476;-2.731,-1.0476,-.8775;-2.7536,-.6351,-3.2488;-3.0437,-1.4659,-2.174;-2.5123,-1.668,1.412;-3.3035,-1.032,2.3611;-1.2215,-2.0959,1.7074;-2.7836,-.8152,3.6378;-.7116,-1.8736,2.9851;-1.4893,-1.2318,3.9503;3.6967,1.0215,.4397;2.9561,3.2638,.0967;-.0064,1.1314,1.501;.8574,.8263,3.007;.25,2.4473,2.6462;2.659,3.3148,3.1072;3.2188,1.6559,3.3789;4.0063,2.6674,2.1554;.8441,-.0121,-.2228;-.8585,2.8075,-2.4376;-1.9192,.5237,.3472;-1.9019,1.2445,-3.8899;-2.9887,-.9625,-4.2551;-3.4987,-2.4386,-2.3196;-4.3037,-.7109,2.0946;-.6365,-2.5914,.9434;-3.3917,-.3188,4.3859;.2935,-2.2026,3.2244;-1.0886,-1.0584,4.9427; 0.1436490 0.1270491 0.1113703 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= 834 833 833 834 834 MxSgAt= 50 MxSgA2= 50. 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= 804 RedAO= T EigKep= 1.07D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.65D-07 NBFU= 800 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= 834 833 833 834 834 MxSgAt= 50 MxSgA2= 50. 1 1.07169515e+00 -4.58137858e-01 8.08981916e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000066853 0.000032608 -0.000037155 -0.000082357 0.000030212 0.000127703 0.000065980 -0.000067817 0.000093048 0.000048521 -0.000060355 -0.000041932 -0.000045271 0.000018576 0.000203196 0.000071970 -0.000042868 0.000105506 -0.000213592 -0.000149766 0.000239483 0.000021881 -0.000019394 -0.000023675 0.000040190 0.000126293 -0.000077162 0.000098409 0.000013710 0.000093720 -0.000045407 -0.000294056 -0.000068161 -0.000056367 0.000063262 -0.000036411 -0.000025808 -0.000027669 0.000021630 -0.000018125 -0.000030006 0.000018804 -0.000083291 0.000188068 -0.000231105 -0.000025179 -0.000069492 0.000023866 0.000026349 0.000091250 -0.000212756 -0.000009364 0.000006572 -0.000210164 -0.000023305 0.000007755 -0.000050185 -0.000129705 0.000030473 0.000046195 0.000098708 0.000064545 0.000046186 -0.000038037 -0.000029969 0.000009921 0.000071319 0.000155579 -0.000151828 -0.000002969 0.000038597 0.000060054 0.000015943 -0.000067283 0.000021812 0.000059146 0.000002759 -0.000248508 0.000052410 -0.000009984 0.000070995 -0.000071042 0.000061451 0.000092488 0.000041987 0.000045390 -0.000100034 0.000072453 0.000043561 -0.000038262 -0.000042251 0.000001938 0.000057753 0.000079392 0.000008272 0.000093389 -0.000036375 0.000031506 -0.000022979 0.000005219 0.000001025 -0.000005144 0.000022955 0.000024325 0.000021800 -0.000010856 -0.000015592 0.000001598 0.000004808 -0.000010053 -0.000004097 0.000010635 -0.000006595 -0.000014141 -0.000016068 0.000000257 0.000000936 0.000041098 -0.000046195 0.000024456 0.000052220 -0.000011153 0.000033480 0.000011331 -0.000057867 0.000029892 0.000012030 0.000034340 0.000012895 0.000003221 -0.000003314 0.000010069 0.000001015 0.000005067 0.000014091 0.000015505 -0.000005992 0.000023823 0.000014185 -0.000083249 0.000010134 0.000013505 -0.000015890 -0.000033055 -0.000002208 0.000007485 0.000014507 -0.000027954 -0.000010318 -0.000016675 0.000294056 0.000075774 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.50141564375 -1928.50141732205 -0.000001678299 -1928.50141731609 0.000000005959 -1928.50141733967 -0.000000023580 -1928.50141734006 -0.000000000386 -1928.50141734065 -0.000000000594 -1928.50141734057 0.000000000081 -1928.50141734089 -0.000000000317 -1928.50141734 8 1.921692514154e+03 -1.134291271114e+04 4.084771366668e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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) PT436693.100S 2024-10-15T18:38:44.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.520851 -0.054368 -0.069405 -0.067063 0.106333 -0.303602 -0.050466 -0.321642 0.047250 -0.553740 -0.443996 -0.679162 -0.214790 0.273131 -0.004284 -0.236029 0.150067 0.080003 0.900953 -0.322826 0.053419 -0.513116 -0.734306 -0.123400 -0.053295 -0.019531 -0.467141 0.085938 -0.044597 -0.006228 -0.320305 0.197941 0.210161 0.127681 0.172125 0.176591 0.174524 0.165084 0.159658 0.226331 0.247725 0.212803 0.157309 0.168202 0.163555 0.165072 0.170376 0.164569 0.166141 0.159499 -0.00000 -101.57428 -24.73009 -24.72452 -24.72398 -19.19436 -19.17164 -19.13315 -14.33517 -10.44878 -10.32779 -10.29346 -10.25934 -10.25057 -10.24066 -10.23390 -10.21530 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2.78365 2.78728 2.78900 2.79776 2.80074 2.81102 2.81482 2.81853 2.81937 2.82540 2.83075 2.83757 2.84933 2.85910 2.86322 2.87494 2.88158 2.89021 2.89245 2.89610 2.90603 2.90868 2.91582 2.92584 2.93858 2.94614 2.95073 2.96476 2.96899 2.97281 2.98170 2.98824 2.98955 3.00429 3.02657 3.03054 3.04447 3.06945 3.07690 3.08359 3.10018 3.10946 3.11677 3.12355 3.14225 3.14473 3.15989 3.16406 3.17931 3.19455 3.20826 3.22324 3.22870 3.25229 3.27556 3.28537 3.33455 3.33742 3.35223 3.35786 3.38226 3.38639 3.40975 3.42844 3.43943 3.44516 3.52531 3.53641 3.54345 3.56351 3.57299 3.57978 3.63502 3.63720 3.66513 3.67219 3.69763 3.70287 3.71524 3.73610 3.74098 3.74343 3.76327 3.76533 3.78026 3.79947 3.81763 3.82443 3.84983 3.86125 3.89128 3.90105 3.91852 3.96452 3.99219 4.00648 4.01392 4.02116 4.03351 4.03489 4.09530 4.10233 4.13006 4.13340 4.15082 4.15325 4.15776 4.16809 4.18311 4.19018 4.19651 4.26608 4.31333 4.36658 4.55732 4.56126 4.65453 4.70208 4.84014 4.85446 4.91530 4.97719 5.09413 5.14025 5.16789 5.23437 5.44561 5.45606 5.64608 5.87527 5.89096 6.31694 6.37210 6.38669 6.40417 6.42290 6.44855 6.50028 6.72114 6.81875 9.80184 23.52532 23.62105 23.64815 23.66027 23.79044 23.79314 23.87682 23.88491 23.94588 23.95568 23.96140 23.97817 23.98964 24.01092 24.02229 24.07395 24.08148 24.09288 24.09873 24.18163 24.19582 24.20066 24.34869 25.87714 26.17747 26.65732 35.87598 49.93735 49.99040 50.01409 66.75053 66.77340 66.82491 215.80127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.512389 -0.055957 -0.066932 -0.058958 0.111425 -0.304421 -0.054176 -0.320539 0.046341 -0.512590 -0.444179 -0.693443 -0.208512 0.247066 -0.005323 -0.209570 0.118884 0.051289 0.892982 -0.321441 0.042067 -0.512420 -0.725395 -0.111003 -0.039819 -0.020872 -0.427440 0.065432 -0.048469 -0.028695 -0.303910 0.196310 0.210137 0.127958 0.172242 0.176926 0.174436 0.165326 0.159586 0.225299 0.248489 0.214375 0.157499 0.167934 0.163166 0.164965 0.171655 0.164608 0.165900 0.159376 -0.00000 9.98339417e-01 -4.49828942e-01 8.77425856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5375 -1.1434 2.2302 3.5665 -190.5330 -228.9834 -164.2846 18.3229 13.2467 2.9399 4.0673 -34.3831 30.3158 18.3229 13.2467 2.9399 97.7258 -187.2561 -23.5621 73.6511 -18.0263 10.4791 -28.6569 5.0875 4.7990 -2.8061 -6381.6885 -6008.5940 -3697.5652 179.1979 -51.3521 188.9227 216.1666 57.3297 49.6289 -2151.0809 -1645.6146 -1539.5334 88.2833 145.7955 -23.9508 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1928.5014173 4.563E-9 2.297E-5 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.244,1.3075,-.7709;-1.9041,3.3503,-.5838;-2.1291,2.5115,-2.5734;-.4123,1.9699,-1.3574;.0977,-2.0661,-.632;-.6927,-4.1309,-1.0506;2.9538,2.0448,.2075;2.8642,-3.8948,.0896;-2.0462,-1.9313,1.5542;-2.5906,-1.1875,.3468;-2.0526,-2.6318,.1975;-.7533,-1.4992,2.2192;-3.0783,-2.4413,2.5441;-1.911,-.0275,-.2355;-.8434,-3.0346,-.5518;-2.5052,1.0577,-.734;1.3189,-2.342,-1.3569;-1.7372,2.2132,-1.3098;1.9738,-1.0033,-1.625;2.1769,-3.2215,-.5441;2.1869,-.1345,-.5516;2.3193,-.6355,-2.9214;2.7302,1.1219,-.792;2.8887,.6223,-3.1412;3.0919,1.5038,-2.0871;2.3723,1.8182,1.4578;3.1383,1.2507,2.4689;1.0527,2.2045,1.6723;2.5631,1.0609,3.7261;.4877,2.0097,2.9313;1.2396,1.4363,3.958;-3.6715,-1.1542,.2884;-2.8288,-3.376,.0707;-.0254,-1.0748,1.5338;-.9755,-.7486,2.9823;-.2886,-2.3562,2.7159;-2.6828,-3.3023,3.0918;-3.319,-1.6584,3.2702;-4.0041,-2.7459,2.0503;-.8309,-.0318,-.2734;1.0888,-2.8612,-2.2892;1.9186,-.434,.4523;2.1435,-1.3128,-3.7489;3.1617,.9211,-4.1469;3.516,2.4879,-2.2483;4.1623,.9604,2.2647;.4885,2.6469,.8616;3.1512,.6178,4.5221;-.5402,2.3066,3.1078;.7961,1.2842,4.9355; Gaussian 16 GINC-DEPAZ21 APULGAR Optimization CONF166 octanol EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.244,1.3075,-.7709;-1.9041,3.3503,-.5838;-2.1291,2.5115,-2.5734;-.4123,1.9699,-1.3574;.0977,-2.0661,-.632;-.6927,-4.1309,-1.0506;2.9538,2.0448,.2075;2.8642,-3.8948,.0896;-2.0462,-1.9313,1.5542;-2.5906,-1.1875,.3468;-2.0526,-2.6318,.1975;-.7533,-1.4992,2.2192;-3.0783,-2.4413,2.5441;-1.911,-.0275,-.2354;-.8434,-3.0346,-.5518;-2.5052,1.0577,-.734;1.3189,-2.342,-1.3569;-1.7372,2.2132,-1.3098;1.9738,-1.0033,-1.625;2.1769,-3.2215,-.5441;2.1869,-.1345,-.5516;2.3193,-.6355,-2.9214;2.7302,1.1219,-.792;2.8887,.6223,-3.1412;3.0919,1.5038,-2.0871;2.3723,1.8182,1.4578;3.1383,1.2507,2.4689;1.0527,2.2045,1.6723;2.5631,1.0609,3.7261;.4877,2.0097,2.9313;1.2396,1.4363,3.958;-3.6715,-1.1542,.2884;-2.8288,-3.376,.0707;-.0254,-1.0748,1.5338;-.9755,-.7486,2.9823;-.2886,-2.3562,2.7159;-2.6828,-3.3023,3.0918;-3.319,-1.6584,3.2702;-4.0041,-2.7459,2.0503;-.8309,-.0318,-.2734;1.0888,-2.8612,-2.2892;1.9186,-.434,.4523;2.1435,-1.3128,-3.7489;3.1617,.9211,-4.1469;3.516,2.4879,-2.2483;4.1623,.9604,2.2647;.4885,2.6469,.8616;3.1512,.6178,4.5221;-.5402,2.3066,3.1078;.7961,1.2842,4.9355; Optimization CONF166 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.757 1.3594 1.3562 1.3479 1.3528 1.4467 1.2138 1.3786 1.3975 1.1521 1.519 1.5269 1.5168 1.5182 1.5485 1.4651 1.083 1.4785 1.0828 1.0862 1.0931 1.0941 1.0945 1.0945 1.0926 1.3339 1.0808 1.5021 1.5142 1.4732 1.0917 1.3974 1.3911 1.3898 1.0814 1.3981 1.0837 1.3978 1.3891 1.084 1.0837 1.3897 1.3915 1.3956 1.0837 1.3936 1.0823 1.3951 1.0843 1.3958 1.0843 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.7102 118.2027 120.9618 116.0474 121.5903 114.9874 112.907 122.5038 114.5572 122.6193 111.7332 114.6559 124.8846 114.9816 125.9528 113.7798 109.8626 113.945 109.1779 109.7482 107.9652 107.9317 107.8914 110.1762 109.9872 112.0225 108.0687 108.2397 108.2353 125.8788 118.3153 115.8059 122.4079 113.8254 123.7662 124.3573 112.8633 122.7736 106.5728 109.209 109.9201 111.9387 111.1279 108.0555 106.1498 106.8904 112.0866 106.9064 112.2437 112.1616 118.6609 120.4143 120.8996 119.2667 120.204 120.5241 119.0541 120.398 120.5468 122.9017 116.5412 120.5543 120.7374 119.762 119.494 119.4681 119.1591 121.3695 119.193 119.1795 121.597 118.9305 119.5519 121.5165 119.0068 119.4977 121.4955 120.2765 119.5577 120.1657 120.2328 119.5448 120.2224 119.9554 120.0095 120.0351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 20 20 17 17 12 12 -1 -2 180.3358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9169 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 0.9797 -179.2553 163.8109 -75.0928 43.2901 -13.0809 167.5137 98.4428 -83.5351 -0.0761 -146.6903 142.9073 -3.7069 4.1651 145.5896 -138.0894 3.3351 -32.4205 88.3611 -153.5752 40.5777 161.3593 -80.5771 -176.4616 -55.6799 62.3837 154.4893 -86.4811 33.9366 85.9239 -155.0465 -34.6288 -59.5984 59.4313 179.849 -1.5619 -142.6621 140.4656 -0.6346 -142.2326 37.7455 145.384 -34.6379 4.3518 -175.6701 -47.2154 132.546 27.3849 -152.8538 169.7233 -10.5153 0.6368 179.6886 -179.3417 -0.29 63.9234 -55.4351 -175.822 -115.2271 125.4145 5.0275 52.5378 -125.6525 -66.7989 115.0108 172.2797 -5.9106 -177.0477 2.1247 1.1335 -179.6941 178.2414 -1.3862 0.092 -179.5355 179.0324 -1.5853 -0.1372 179.2451 -0.8869 -179.9577 178.7401 -0.3307 -179.7706 -0.4219 0.8091 -179.8422 0.4431 -178.8908 179.5164 0.1825 178.243 -2.1343 0.2705 179.8932 -178.2887 1.778 -0.316 179.7507 0.0324 179.9195 -179.5826 0.3045 0.0585 -179.9403 179.9904 -0.0084 -0.2829 179.8142 179.8306 -0.0722 0.2368 -179.8605 -179.7644 0.1384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00007 0.00019 0.00143 0.00159 0.00254 0.00359 0.00470 0.01044 0.01320 0.01562 0.01674 0.01692 0.01738 0.01756 0.01764 0.01845 0.01900 0.01992 0.02057 0.02103 0.02217 0.02237 0.02271 0.02351 0.02459 0.02489 0.02578 0.02622 0.02719 0.02902 0.02939 0.02957 0.03000 0.03049 0.03404 0.04144 0.04368 0.04429 0.04591 0.04714 0.05814 0.06067 0.06175 0.06571 0.07349 0.07550 0.09237 0.09564 0.10542 0.10786 0.10899 0.10943 0.11186 0.11370 0.11627 0.11784 0.12049 0.12120 0.12132 0.12278 0.12348 0.12379 0.12580 0.12814 0.13938 0.14293 0.14665 0.14906 0.15652 0.15794 0.17134 0.17323 0.17479 0.17947 0.18021 0.18840 0.19064 0.19270 0.19425 0.19859 0.20269 0.20989 0.21415 0.21848 0.22510 0.22678 0.23457 0.23652 0.25220 0.25529 0.25753 0.26260 0.28154 0.28857 0.28904 0.29609 0.30023 0.30449 0.31890 0.31908 0.32276 0.32997 0.33120 0.33352 0.33385 0.33701 0.33828 0.34076 0.34140 0.34687 0.35357 0.35501 0.35511 0.35561 0.35660 0.35738 0.35784 0.35848 0.35925 0.35984 0.36188 0.36214 0.36280 0.36637 0.38326 0.39235 0.40811 0.42590 0.42850 0.43074 0.43523 0.45826 0.46317 0.46449 0.46979 0.49947 0.50405 0.50903 0.57408 0.61822 0.67772 0.81964 1.07106 1.25117 Angle between NR and scaled steps= 8.44 degrees. Angle between quadratic step and forces= 78.10 degrees. 1 2 3 4 0.06152655 0.00257854 0.00000616 0.00000000 0.00186766 0.00000391 0.00000239 0.00000239 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.32021 2.56889 2.56292 2.54720 2.55641 2.73385 2.29376 2.60518 2.64084 2.17713 2.87057 2.88533 2.86632 2.86906 2.92626 2.76858 2.04657 2.79389 2.04621 2.05257 2.06570 2.06760 2.06830 2.06831 2.06480 2.52071 2.04239 2.83862 2.86135 2.78397 2.06299 2.64064 2.62882 2.62633 2.04355 2.64197 2.04795 2.64149 2.62501 2.04847 2.04786 2.62609 2.62963 2.63723 2.04798 2.63354 2.04525 2.63635 2.04908 2.63764 2.04909 2.04882 2.07188 2.06303 2.11118 2.02541 2.12215 2.00691 1.97060 2.13809 1.99940 2.14011 1.95011 2.00112 2.17965 2.00681 2.19829 1.98583 1.91746 1.98871 1.90551 1.91547 1.88435 1.88376 1.88306 1.92294 1.91964 1.95516 1.88615 1.88914 1.88906 2.19700 2.06499 2.02119 2.13642 1.98663 2.16013 2.17044 1.96984 2.14280 1.86005 1.90606 1.91847 1.95370 1.93955 1.88592 1.85266 1.86559 1.95628 1.86587 1.95902 1.95759 2.07102 2.10163 2.11010 2.08160 2.09796 2.10354 2.07789 2.10134 2.10394 2.14504 2.03403 2.10407 2.10727 2.09024 2.08556 2.08511 2.07972 2.11830 2.08031 2.08007 2.12227 2.07573 2.08657 2.12086 2.07706 2.08563 2.12050 2.09922 2.08668 2.09729 2.09846 2.08645 2.09828 2.09362 2.09456 2.09501 3.14745 3.12269 0.01710 -3.12859 2.85904 -1.31062 0.75555 -0.22830 2.92367 1.71815 -1.45796 -0.00133 -2.56023 2.49420 -0.06470 0.07269 2.54102 -2.41011 0.05821 -0.56584 1.54219 -2.68039 0.70821 2.81625 -1.40634 -3.07984 -0.97180 1.08880 2.69635 -1.50938 0.59231 1.49965 -2.70607 -0.60439 -1.04019 1.03727 3.13896 -0.02726 -2.48992 2.45159 -0.01108 -2.48243 0.65878 2.53743 -0.60455 0.07595 -3.06602 -0.82406 2.31336 0.47796 -2.66780 2.96223 -0.18353 0.01111 3.13616 -3.13010 -0.00506 1.11567 -0.96752 -3.06867 -2.01109 2.18890 0.08775 0.91696 -2.19305 -1.16586 2.00732 3.00685 -0.10316 -3.09007 0.03708 0.01978 -3.13625 3.11090 -0.02419 0.00161 -3.13349 3.12471 -0.02767 -0.00240 3.12842 -0.01548 -3.14085 3.11960 -0.00577 -3.13759 -0.00736 0.01412 -3.13884 0.00773 -3.12223 3.13315 0.00319 3.11093 -0.03725 0.00472 3.13973 -3.11173 0.03103 -0.00552 3.13724 0.00056 3.14019 -3.13431 0.00531 0.00102 -3.14055 3.14142 -0.00015 -0.00494 3.13835 3.13864 -0.00126 0.00413 -3.13916 -3.13748 0.00241 -0.00001 0.00003 -0.00004 -0.00000 0.00000 -0.00004 0.00001 -0.00004 -0.00006 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00007 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00003 -0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00004 -0.00003 -0.00001 0.00003 -0.00006 0.00003 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-0.00104 0.00046 0.00157 0.00048 0.00297 -0.00179 0.00454 -0.00212 -0.00286 -0.00061 -0.00118 0.00110 -0.00057 0.00136 -0.00007 -0.00043 0.00022 0.00016 -0.00002 0.00003 0.00004 -0.00091 -0.00077 0.00169 -0.00108 0.00235 -0.00128 -0.00021 -0.00145 0.00176 0.00293 -0.00077 0.00023 -0.00103 -0.00082 -0.00052 -0.00041 0.00105 0.00214 -0.00041 -0.00267 0.00033 0.00039 0.00002 -0.00020 0.00044 -0.00009 -0.00030 -0.00006 0.00001 0.00005 -0.00043 0.00061 -0.00020 0.00021 -0.00007 -0.00012 -0.00012 0.00020 -0.00006 0.00115 -0.00104 -0.00009 -0.00025 0.00022 0.00002 0.00049 -0.00081 0.00031 0.00014 0.00005 -0.00019 -0.00036 -0.00000 0.00036 0.00005 -0.00001 -0.00004 0.00085 -0.00180 0.00710 0.00600 -0.01207 -0.01202 -0.01297 -0.01432 -0.01155 0.00043 0.00097 0.00248 0.00604 -0.00021 0.00334 0.01039 0.00637 0.00578 0.00176 0.00451 0.00251 0.00237 0.00277 0.00078 0.00063 0.00703 0.00504 0.00489 0.00159 0.00143 0.00174 0.00281 0.00266 0.00297 -0.00218 -0.00234 -0.00203 -0.00490 -0.00278 -0.00089 0.00123 0.10898 0.11234 0.10944 0.11280 0.10496 0.10832 0.01633 0.01520 0.02192 0.02079 0.01997 0.01884 0.01552 0.02400 0.01224 0.02072 -0.03781 -0.03691 -0.03470 -0.04541 -0.04451 -0.04230 -0.01824 -0.02582 -0.01856 -0.02614 -0.01661 -0.02419 -0.01001 -0.00598 -0.00238 0.00164 0.00844 0.00698 0.00068 -0.00079 0.00549 0.00261 0.00144 -0.00143 0.00082 -0.00019 0.00229 0.00128 -0.00385 -0.00262 -0.00115 0.00009 -0.00060 -0.00186 0.00041 -0.00085 0.00083 0.00066 0.00029 0.00013 -0.00136 -0.00259 -0.00078 -0.00201 0.00024 -0.00003 0.00041 0.00013 0.00074 0.00059 0.00199 0.00184 -0.00027 -0.00035 0.00000 -0.00007 -0.00023 -0.00015 -0.00008 0.00000 -0.00014 -0.00139 0.00134 0.00036 0.00083 -0.00014 -0.00006 0.00008 0.00006 0.00002 0.00173 -0.00020 -0.00014 -0.00003 -0.00213 0.00037 0.00038 0.00021 0.00001 -0.00021 0.00004 0.00004 0.00009 -0.00005 -0.00002 -0.00019 0.00029 -0.00043 0.00034 0.00006 -0.00006 -0.00041 0.00029 0.00026 -0.00027 -0.00011 0.00003 -0.00007 0.00028 0.00000 0.00000 0.00004 -0.00027 0.00016 -0.00002 -0.00024 -0.00056 0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00208 -0.00057 -0.00297 0.00063 0.00250 -0.00020 0.00052 -0.00149 -0.00104 0.00045 0.00156 0.00048 0.00296 -0.00179 0.00453 -0.00212 -0.00285 -0.00061 -0.00118 0.00110 -0.00057 0.00136 -0.00007 -0.00043 0.00022 0.00016 -0.00002 0.00003 0.00004 -0.00091 -0.00078 0.00168 -0.00108 0.00235 -0.00128 -0.00022 -0.00146 0.00175 0.00293 -0.00077 0.00023 -0.00103 -0.00082 -0.00052 -0.00041 0.00105 0.00214 -0.00041 -0.00267 0.00032 0.00038 0.00001 -0.00021 0.00044 -0.00009 -0.00031 -0.00006 0.00001 0.00005 -0.00043 0.00061 -0.00020 0.00021 -0.00007 -0.00012 -0.00013 0.00020 -0.00006 0.00115 -0.00104 -0.00009 -0.00025 0.00022 0.00002 0.00049 -0.00081 0.00031 0.00014 0.00005 -0.00019 -0.00036 -0.00000 0.00036 0.00005 -0.00001 -0.00004 0.00085 -0.00180 0.00710 0.00600 -0.01207 -0.01202 -0.01297 -0.01432 -0.01155 0.00042 0.00097 0.00248 0.00603 -0.00021 0.00334 0.01040 0.00637 0.00578 0.00176 0.00451 0.00251 0.00237 0.00277 0.00077 0.00063 0.00703 0.00504 0.00489 0.00159 0.00143 0.00174 0.00281 0.00266 0.00297 -0.00218 -0.00234 -0.00203 -0.00490 -0.00278 -0.00089 0.00123 0.10898 0.11234 0.10944 0.11280 0.10496 0.10832 0.01632 0.01520 0.02192 0.02080 0.01996 0.01884 0.01552 0.02400 0.01224 0.02072 -0.03781 -0.03691 -0.03470 -0.04541 -0.04451 -0.04230 -0.01824 -0.02582 -0.01856 -0.02614 -0.01661 -0.02419 -0.01001 -0.00598 -0.00238 0.00164 0.00844 0.00697 0.00068 -0.00079 0.00549 0.00261 0.00144 -0.00143 0.00082 -0.00019 0.00229 0.00128 -0.00385 -0.00262 -0.00114 0.00009 -0.00060 -0.00186 0.00041 -0.00085 0.00083 0.00066 0.00029 0.00013 -0.00136 -0.00259 -0.00078 -0.00201 0.00024 -0.00003 0.00041 0.00013 0.00074 0.00059 0.00199 0.00184 -0.00027 -0.00035 0.00000 -0.00007 -0.00023 -0.00015 -0.00008 0.00000 3.32007 2.56751 2.56426 2.54756 2.55724 2.73372 2.29370 2.60526 2.64090 2.17714 2.87230 2.88513 2.86617 2.86903 2.92414 2.76895 2.04695 2.79409 2.04622 2.05236 2.06574 2.06764 2.06838 2.06826 2.06478 2.52052 2.04269 2.83820 2.86168 2.78403 2.06294 2.64023 2.62911 2.62659 2.04328 2.64186 2.04798 2.64142 2.62528 2.04847 2.04786 2.62614 2.62936 2.63739 2.04797 2.63330 2.04468 2.63637 2.04906 2.63766 2.04911 2.04883 2.06980 2.06246 2.10821 2.02604 2.12465 2.00671 1.97112 2.13661 1.99836 2.14056 1.95168 2.00160 2.18261 2.00502 2.20282 1.98371 1.91462 1.98810 1.90433 1.91657 1.88378 1.88512 1.88299 1.92251 1.91986 1.95533 1.88613 1.88917 1.88910 2.19609 2.06422 2.02288 2.13534 1.98898 2.15885 2.17022 1.96838 2.14456 1.86298 1.90529 1.91870 1.95267 1.93873 1.88540 1.85225 1.86664 1.95842 1.86545 1.95635 1.95791 2.07141 2.10164 2.10989 2.08204 2.09786 2.10324 2.07783 2.10135 2.10399 2.14461 2.03464 2.10387 2.10747 2.09017 2.08544 2.08499 2.07992 2.11823 2.08146 2.07903 2.12218 2.07548 2.08680 2.12089 2.07755 2.08482 2.12081 2.09936 2.08673 2.09709 2.09810 2.08645 2.09864 2.09367 2.09455 2.09496 3.14831 3.12089 0.02420 -3.12260 2.84697 -1.32263 0.74258 -0.24263 2.91212 1.71858 -1.45700 0.00115 -2.55419 2.49399 -0.06135 0.08309 2.54739 -2.40433 0.05997 -0.56133 1.54471 -2.67803 0.71098 2.81702 -1.40571 -3.07280 -0.96676 1.09369 2.69794 -1.50795 0.59405 1.50247 -2.70342 -0.60142 -1.04237 1.03493 3.13693 -0.03216 -2.49270 2.45070 -0.00984 -2.37344 0.77112 2.64687 -0.49175 0.18092 -2.95771 -0.80774 2.32856 0.49988 -2.64700 2.98220 -0.16469 0.02663 -3.12303 -3.11787 0.01566 1.07786 -1.00443 -3.10338 -2.05650 2.14439 0.04545 0.89872 -2.21887 -1.18442 1.98117 2.99024 -0.12735 -3.10007 0.03111 0.01740 -3.13461 3.11934 -0.01722 0.00229 -3.13427 3.13019 -0.02506 -0.00095 3.12698 -0.01465 -3.14104 3.12190 -0.00449 -3.14144 -0.00999 0.01298 -3.13875 0.00713 -3.12409 3.13356 0.00234 3.11176 -0.03659 0.00502 3.13986 -3.11309 0.02844 -0.00630 3.13523 0.00080 3.14015 -3.13390 0.00545 0.00176 -3.13996 -3.13977 0.00170 -0.00521 3.13800 3.13864 -0.00133 0.00391 -3.13931 -3.13756 0.00242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000020 0.550324 0.061806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.104973e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3408.0084836791 50 50 50 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 -0.0642120420 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.111729 0.000000 3.028363 2.170942 0.000000 3.932448 2.174769 2.172449 0.000000 5.500041 5.774697 5.448087 4.132213 0.000000 6.501219 7.593030 6.964415 6.114910 2.250207 0.000000 7.301320 5.092206 5.812725 3.712867 5.075579 7.281425 0.000000 8.850465 8.699559 8.547812 6.871944 3.393899 3.742680 5.941408 0.000000 4.552628 5.699742 6.064850 5.134803 3.064951 3.668081 6.528687 5.487487 0.000000 3.195001 4.682852 4.735271 4.197385 2.992786 3.770678 6.419340 6.095119 1.519041 0.000000 4.610733 6.034808 5.842740 5.126783 2.373127 2.377819 6.850905 5.077521 1.526852 1.548512 0.000000 5.385457 5.718294 6.399023 4.994259 3.029060 4.197788 5.509067 4.833316 1.516789 2.641753 2.656741 0.000000 5.138255 6.686163 7.184658 6.464274 4.507219 4.633282 7.872147 6.591681 1.518242 2.576428 2.568031 2.529509 0.000000 2.740721 3.395735 3.458314 2.737574 2.889307 4.357371 5.306363 6.153427 2.616426 1.465069 2.643898 3.087327 3.861942 0.000000 5.519626 6.472535 6.041442 5.087199 1.352791 1.213805 6.387126 3.859711 2.664441 2.696674 1.478461 3.169277 3.864114 3.206682 0.000000 1.756981 2.374868 2.374487 2.366614 4.067384 5.505172 5.626917 7.350948 3.792228 2.493271 3.832171 4.281186 4.828800 1.333903 4.420641 0.000000 6.678890 6.586954 6.076560 4.646411 1.446693 2.709371 4.935981 2.625184 4.468443 4.418073 3.723823 4.218190 5.878989 4.128794 2.408991 5.154578 0.000000 2.719236 1.359401 1.356239 1.347921 4.705156 6.434720 4.933217 7.774252 5.047251 3.877764 5.083872 5.215697 6.189872 2.490983 5.377078 1.502135 5.485593 0.000000 6.688052 5.922590 5.485180 3.821678 2.373863 4.149913 3.689141 3.477532 5.208554 4.975490 4.710103 4.739347 6.706147 4.239705 3.635120 5.010328 1.514160 4.921106 0.000000 7.860704 7.735965 7.451621 5.857960 2.380280 3.052571 5.376074 1.152087 4.888942 5.259231 4.334244 4.380458 6.145079 5.196919 3.026016 6.345844 1.473215 6.741100 2.475859 0.000000 6.594232 5.374189 5.451349 3.440021 2.846467 4.951018 2.431790 3.874219 5.057908 4.973993 4.977053 4.264373 6.528907 4.111530 4.194427 4.844681 2.504981 4.635253 1.397366 3.087021 0.000000 7.174715 6.260089 5.460137 4.086062 3.496208 4.978979 4.168458 4.470554 6.384968 5.923920 5.729423 6.050864 7.890887 5.047756 4.623121 5.561266 2.522015 5.212297 1.391111 3.515572 2.425766 0.000000 6.976715 5.146529 5.358918 3.303704 4.137536 6.274997 1.378604 5.095319 6.135251 5.911133 6.159942 5.298357 7.587109 4.813763 5.486796 5.236189 3.782796 4.627903 2.404789 4.385524 1.389797 2.791353 0.000000 7.547384 6.078990 5.391659 3.986846 4.616662 6.307978 3.638899 5.553663 7.274734 6.742739 6.793603 6.819084 8.792804 5.648318 5.831524 5.922737 3.799377 5.223475 2.403911 4.693282 2.787758 1.398070 2.407047 0.000000 7.455559 5.534420 5.339559 3.609585 4.881218 6.866378 2.361484 5.825307 7.173477 6.742190 6.984835 6.507495 8.664967 5.549993 6.200009 5.775576 4.297264 4.942457 2.783766 5.054334 2.420863 2.422677 1.397818 1.389094 0.000000 7.000183 4.980281 6.082269 3.962593 4.962720 7.146879 1.397470 5.895092 5.795796 5.907510 6.400792 4.621031 7.002230 4.961883 6.158604 5.401152 5.132168 4.970262 4.198084 5.426252 2.808036 5.020012 2.382106 4.779979 3.630814 0.000000 8.062122 6.257300 7.400028 5.269198 5.464586 7.484969 2.403863 5.675532 6.151532 6.577891 6.868633 4.771673 7.230632 5.868821 6.583448 6.491961 5.554624 6.243051 4.816313 5.477450 3.456447 5.769134 3.288782 5.650711 4.563188 1.389669 0.000000 5.901604 3.891801 5.314585 3.373487 4.945656 7.113194 2.405311 6.556465 5.169353 5.151346 5.933600 4.156651 6.277564 4.171933 5.999136 4.445743 5.469647 4.083725 4.691590 5.968007 3.420954 5.547209 3.171540 5.389293 4.333825 1.391543 2.427746 0.000000 8.162128 6.616106 7.987819 5.959961 5.903358 7.769962 3.674444 6.154184 5.909036 6.560187 6.884163 4.452346 6.744437 6.074246 6.832119 6.751361 6.242178 6.721659 5.765716 6.059941 4.457508 6.864859 4.521581 6.889062 5.853956 2.398979 1.395560 2.794094 0.000000 6.048806 4.458025 6.115663 4.382247 5.427774 7.413168 3.674525 6.970317 4.883506 5.135909 5.955660 3.789328 5.716365 4.464532 6.272810 4.826839 6.165709 4.793558 5.660979 6.503564 4.428895 6.678698 4.436162 6.675707 5.676379 2.399852 2.795655 1.393610 2.416423 0.000000 7.242155 5.845874 7.427218 5.591644 5.885473 7.733927 4.168346 6.784129 5.283567 5.881829 6.444329 3.951218 5.973177 5.445561 6.683269 6.015163 6.521481 6.100350 6.136871 6.545402 4.868382 7.265231 4.988263 7.333567 6.322812 2.771203 2.420137 2.418509 1.395094 1.395779 0.000000 2.740414 4.916806 4.899570 4.805267 3.985657 4.418895 7.357668 7.089853 2.201772 1.082999 2.193796 3.516115 2.663983 2.154791 3.498610 2.701487 5.387189 4.199370 5.962649 6.258617 6.005544 6.816276 6.879697 7.612801 7.645322 6.835926 7.543996 5.959388 7.456219 5.856113 6.655524 0.000000 4.964544 6.821093 6.491813 6.038016 3.282415 2.527855 7.927358 5.716649 2.213640 2.218685 1.082808 3.527936 2.655839 3.485515 2.108595 4.517785 4.506761 5.859754 5.618736 5.045673 6.004371 6.554900 7.202698 7.680738 7.970151 7.480317 7.922383 6.983787 7.881692 6.941733 7.404155 2.386217 0.000000 5.365004 5.253131 5.844310 4.216453 2.385057 4.057599 4.512963 4.288130 2.194932 2.828761 2.884319 1.086174 3.493968 2.789729 2.976507 3.979952 3.430599 4.671931 3.739003 3.711604 3.182364 5.053641 4.222355 5.764402 5.429287 3.758190 4.036262 3.454713 4.008487 3.424919 3.712503 3.853747 3.910917 0.000000 5.384961 5.511895 6.544106 5.151717 3.993813 5.271040 5.562567 5.745346 2.141236 3.122089 3.530109 1.093120 2.734757 3.427728 4.211060 4.406167 5.160561 5.270160 5.476357 5.337374 4.781860 6.761783 5.610360 7.369474 6.878589 4.485512 4.602602 3.814482 4.043389 3.122755 3.260743 3.832830 4.337678 1.762702 0.000000 6.420711 6.786914 7.420141 5.943211 3.382603 4.183237 6.014516 4.382382 2.149245 3.503964 3.087022 1.094129 2.796213 4.094580 3.383186 5.335741 4.378600 6.259694 5.078641 4.177926 4.662712 6.445251 5.789295 7.298861 7.028214 5.107700 4.981410 4.867008 4.563929 4.439557 4.273330 4.333782 3.806523 1.763144 1.768302 0.000000 6.213641 7.640328 8.136468 7.262694 4.808978 4.669733 8.287496 6.335083 2.156214 3.466485 3.037073 2.781296 1.094496 4.731928 4.090377 5.803358 6.060260 7.119643 7.015532 6.069797 6.857379 8.263880 7.997407 9.235564 9.125039 7.378563 7.416403 6.803952 6.852689 6.188300 6.212098 3.667657 3.025533 3.801443 3.073820 2.601609 0.000000 5.097376 6.476320 7.276786 6.559542 5.202567 5.628414 7.902039 7.304033 2.153829 3.049373 3.463019 2.777110 1.094501 4.114820 4.757091 4.906472 6.586858 6.202208 7.239163 6.869924 6.873368 8.436354 7.798995 9.211056 8.933011 6.910993 7.127533 6.048713 6.496268 5.297235 5.552598 3.044634 3.664249 3.768704 2.530362 3.158628 1.771706 0.000000 4.944433 6.965113 7.248069 6.837543 4.947881 4.743263 8.646389 7.234486 2.177844 2.707156 2.693371 3.485768 1.092644 4.122563 4.104192 4.946398 6.332949 6.404815 7.230468 6.720211 7.205429 8.316074 8.269830 9.263261 9.248284 7.863872 8.195275 7.086675 7.773599 6.600638 6.973332 2.397633 2.386805 4.346200 3.745766 3.794697 1.772119 1.772073 0.000000 3.700038 3.561907 3.666576 2.314533 2.264742 4.174372 4.343734 5.358001 2.902604 2.194686 2.911048 2.893495 4.335224 1.080788 3.015675 2.050020 3.336524 2.633555 3.261463 4.392498 3.032381 4.159352 3.779147 4.742166 4.586487 4.084128 4.991975 3.512120 5.358139 4.021995 4.934289 3.105513 3.910708 2.236634 3.336814 3.825272 5.044840 4.625280 4.778596 0.000000 6.937026 7.102818 6.269131 5.144082 2.088276 2.513954 5.812141 3.143074 5.046253 4.825736 4.013039 5.057142 6.395424 4.609470 2.604194 5.540207 1.091689 5.890326 2.162431 2.087843 3.414728 2.620677 4.560889 4.012605 4.806956 6.130631 6.614201 6.430898 7.330832 7.165228 7.584141 5.676130 4.602390 4.364425 6.042603 5.215705 6.585950 7.195954 6.691929 3.969184 0.000000 6.519676 5.477923 5.849310 3.806103 2.674911 4.769159 2.697378 3.605963 4.379051 4.572942 4.545939 3.375793 5.776985 3.912065 3.924265 4.816910 2.696889 4.845344 2.154641 2.971487 1.081399 3.403325 2.151192 3.869140 3.402892 2.507818 2.896963 3.033075 3.656251 3.763536 4.031006 5.638694 5.598144 2.315068 3.856885 3.700117 6.030536 6.072232 6.555702 2.871961 3.754457 0.000000 7.518931 6.938745 5.853385 4.798710 3.803672 4.823584 5.251930 4.681903 6.786696 6.261155 5.909417 6.636651 8.254832 5.516866 4.701871 6.026567 2.731472 5.782929 2.152984 3.730306 3.407789 1.083727 3.874983 2.160825 3.405021 6.079903 6.798644 6.553663 7.854076 7.642323 8.232296 7.080908 6.600815 5.715576 7.440121 6.985553 8.605061 8.900883 8.571911 4.750500 2.375073 4.297995 0.000000 8.148037 6.652818 5.744406 4.653509 5.537641 7.068649 4.501821 6.420936 8.231691 7.597889 7.660639 7.855721 9.747385 6.475477 6.679247 6.616677 4.671966 5.806780 3.387351 5.577695 3.871753 2.152732 3.388513 1.084002 2.141806 5.730680 6.623995 6.321243 7.896965 7.644322 8.345584 8.406601 8.493500 6.812576 8.410065 8.351232 10.217334 10.181638 10.158763 5.643842 4.696146 4.953138 2.486981 0.000000 7.987021 5.735156 5.654487 4.061226 5.919117 7.934498 2.558005 6.828583 8.057716 7.585073 7.949999 7.354104 9.526174 6.311200 7.237410 6.371286 5.380480 5.343456 3.867267 6.106963 3.394458 3.411811 2.145781 2.161286 1.083679 3.936010 4.891368 4.638912 6.215988 6.018927 6.693735 8.447457 8.945395 6.287985 7.616275 7.911009 10.023410 9.714044 10.120414 5.398602 5.874217 4.287455 4.310515 2.486967 0.000000 8.944352 7.115331 8.086776 5.921657 5.837099 7.777136 2.620812 5.476200 6.885701 7.341250 7.470074 5.496817 8.004704 6.641718 6.996391 7.311518 5.666279 7.010805 4.876088 5.414739 3.610068 5.730524 3.379386 5.564255 4.514330 2.142729 1.083747 3.401219 2.168716 3.879187 3.411143 8.351428 8.514341 4.713103 5.461893 5.569031 8.106169 7.989922 8.970694 5.688504 6.692504 3.203668 6.738436 6.489334 4.808221 0.000000 5.182204 2.882469 4.320862 2.488740 4.959447 7.140778 2.620798 7.002441 5.278707 4.944558 5.896040 4.535987 6.437541 3.756820 6.004282 3.746202 5.522738 3.139570 4.659861 6.266191 3.552228 5.332675 3.175791 5.087568 4.096263 2.142637 3.399189 1.082297 3.876171 2.165521 3.408384 5.664151 6.921409 3.816677 4.262638 5.391969 7.101009 6.231688 7.118935 3.194510 6.374036 3.421221 6.298860 5.933820 4.343156 4.279057 0.000000 9.120292 7.687191 9.045089 7.006739 6.564382 8.269199 4.548730 6.331819 6.505316 7.325306 7.506017 5.002950 7.216367 6.976833 7.418897 7.734018 6.832224 7.775101 6.465372 6.430768 5.218961 7.593882 5.354443 7.667796 6.668502 3.381915 2.148561 3.878419 1.084326 3.400308 2.154613 8.222718 8.457241 4.678164 4.611604 4.892723 7.172693 6.972168 8.283861 6.267020 7.921492 4.380469 8.552838 8.674242 7.033410 2.497061 4.960465 0.000000 5.455353 4.071575 5.902804 4.479659 5.789022 7.665250 4.548436 7.691267 4.758323 4.902662 5.928304 3.913875 5.413094 4.301662 6.481702 4.492306 6.708067 4.577830 6.298806 7.160836 5.175585 7.292657 5.225594 7.324217 6.389246 3.382750 3.879980 2.146674 3.400581 1.084330 2.155833 5.452652 6.837648 3.765081 3.088586 4.685923 6.004230 4.844534 6.216526 4.121294 7.647690 4.539558 8.204623 8.261574 6.721088 4.963477 2.493808 4.298609 0.000000 7.613600 6.482548 8.151560 6.444476 6.535261 8.208133 5.252516 7.387948 5.463703 6.215789 6.774881 4.186419 5.882929 5.982332 7.172914 6.564629 7.281280 6.803296 7.047054 7.227297 5.835721 8.230206 6.047433 8.369682 7.391596 3.855388 3.401699 3.400203 2.152841 2.153729 1.084187 6.892147 7.650101 4.220375 3.329549 4.399504 6.044669 5.326018 6.899922 5.613581 8.334696 4.930690 9.164022 9.392461 7.775266 4.309226 4.306788 2.482220 2.484255 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2206,-1.5002,-.4965;1.7939,-3.4426,-.3517;2.15,-2.692,-2.3574;.3988,-2.0373,-1.2509;.0171,2.0407,-.7038;.9099,4.0555,-1.1588;-3.0404,-1.9211,.1432;-2.7054,4.0014,-.1921;2.0439,1.9098,1.5916;2.6164,1.0986,.442;2.1451,2.5556,.2118;.7035,1.5541,2.2061;3.0458,2.4182,2.6128;1.92,-.0565,-.1301;.9914,2.9747,-.6123;2.4937,-1.1825,-.557;-1.1549,2.3346,-1.4994;1.7089,-2.3294,-1.1272;-1.8493,1.0126,-1.7501;-2.0155,3.2777,-.7645;-2.1498,.1955,-.6571;-2.1454,.6075,-3.0476;-2.731,-1.0476,-.8775;-2.7536,-.6351,-3.2488;-3.0437,-1.4659,-2.174;-2.5123,-1.668,1.412;-3.3035,-1.032,2.3611;-1.2215,-2.0959,1.7074;-2.7836,-.8152,3.6378;-.7116,-1.8736,2.9851;-1.4893,-1.2318,3.9503;3.6967,1.0215,.4397;2.9561,3.2638,.0967;-.0064,1.1314,1.501;.8574,.8263,3.007;.25,2.4473,2.6462;2.659,3.3148,3.1072;3.2188,1.6559,3.3789;4.0063,2.6674,2.1554;.8441,-.0121,-.2228;-.8585,2.8075,-2.4376;-1.9192,.5237,.3472;-1.9019,1.2445,-3.8899;-2.9887,-.9625,-4.2551;-3.4987,-2.4386,-2.3196;-4.3037,-.7109,2.0946;-.6365,-2.5914,.9434;-3.3917,-.3188,4.3859;.2935,-2.2026,3.2244;-1.0886,-1.0584,4.9427; 0.1436490 0.1270491 0.1113703 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= 804 RedAO= T EigKep= 1.07D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.65D-07 NBFU= 800 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= 834 833 833 834 834 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50141734045 -1928.50141734 1 1.921692514693e+03 -1.134291270901e+04 4.084771364001e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15454 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.93D-14 1.00D-09 XBig12= 3.08D+02 5.10D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.93D-14 1.00D-09 XBig12= 6.06D+01 1.12D+00. 150 vectors produced by pass 2 Test12= 7.93D-14 1.00D-09 XBig12= 1.11D+00 7.59D-02. 150 vectors produced by pass 3 Test12= 7.93D-14 1.00D-09 XBig12= 5.10D-03 6.46D-03. 150 vectors produced by pass 4 Test12= 7.93D-14 1.00D-09 XBig12= 1.55D-05 2.47D-04. 141 vectors produced by pass 5 Test12= 7.93D-14 1.00D-09 XBig12= 3.15D-08 9.17D-06. 60 vectors produced by pass 6 Test12= 7.93D-14 1.00D-09 XBig12= 5.39D-11 4.98D-07. 3 vectors produced by pass 7 Test12= 7.93D-14 1.00D-09 XBig12= 7.48D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 954 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.814 -13.046 401.983 15.699 22.025 418.682 415.415 -21.494 454.399 7.271 27.385 464.436 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT264603.800S 2024-10-15T21:43:32.000 -101.57428 -24.73009 -24.72452 -24.72398 -19.19436 -19.17164 -19.13315 -14.33517 -10.44878 -10.32779 -10.29346 -10.25934 -10.25057 -10.24066 -10.23390 -10.21530 -10.21403 -10.20887 -10.20756 -10.20733 -10.18673 -10.18579 -10.18405 -10.18317 -10.18283 -10.18266 -10.18169 -10.18113 -10.17881 -10.16440 -10.16255 -9.48871 -7.25344 -7.24342 -7.24318 -1.33261 -1.24676 -1.24063 -1.13642 -1.08917 -1.04695 -0.93531 -0.91187 -0.89399 -0.88110 -0.86445 -0.81817 -0.79878 -0.77173 -0.75906 -0.75573 -0.75027 -0.73887 -0.72805 -0.69759 -0.67952 -0.65018 -0.64337 -0.62503 -0.62226 -0.61590 -0.61091 -0.60881 -0.59133 -0.56433 -0.56055 -0.55459 -0.55105 -0.51952 -0.51101 -0.50597 -0.49725 -0.48992 -0.48857 -0.48425 -0.48178 -0.47959 -0.47080 -0.46115 -0.45520 -0.45188 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1.39803 1.40347 1.40883 1.41603 1.42824 1.43619 1.44312 1.44915 1.45552 1.46765 1.46959 1.47596 1.48493 1.49060 1.49616 1.50667 1.51549 1.51667 1.52434 1.52776 1.53264 1.53476 1.54077 1.54438 1.55069 1.55746 1.56164 1.56282 1.57158 1.57468 1.58118 1.58611 1.59037 1.59093 1.59718 1.60515 1.61174 1.61221 1.62016 1.63497 1.63848 1.64921 1.65267 1.66231 1.66357 1.66925 1.67951 1.68313 1.68723 1.69434 1.69739 1.70256 1.70917 1.71936 1.72927 1.73033 1.73916 1.74404 1.74962 1.75456 1.76207 1.76549 1.76932 1.78353 1.78745 1.79618 1.80315 1.81507 1.82651 1.82871 1.83459 1.84336 1.84797 1.85383 1.86424 1.86966 1.88068 1.88433 1.89305 1.89628 1.91133 1.91998 1.92489 1.92762 1.93284 1.93541 1.93950 1.95139 1.96122 1.96456 1.97101 1.98144 1.98536 1.98759 2.00125 2.00403 2.00643 2.01115 2.02516 2.02962 2.03467 2.03711 2.04526 2.05382 2.06828 2.07330 2.08423 2.09104 2.09262 2.09886 2.10269 2.10500 2.11320 2.12051 2.12845 2.13987 2.14402 2.15234 2.18098 2.19852 2.20507 2.21047 2.22343 2.23854 2.24230 2.25218 2.27123 2.28069 2.28810 2.30443 2.33553 2.33851 2.34949 2.35760 2.37232 2.37805 2.40489 2.41163 2.41826 2.43698 2.44673 2.45893 2.46678 2.47654 2.48651 2.48721 2.49825 2.50908 2.51962 2.52568 2.53018 2.55545 2.56085 2.57434 2.58406 2.61091 2.62635 2.63504 2.65072 2.65478 2.65717 2.66224 2.67683 2.68289 2.70349 2.71819 2.72564 2.73311 2.73955 2.74913 2.75362 2.75595 2.76513 2.77362 2.78078 2.78365 2.78728 2.78900 2.79776 2.80074 2.81102 2.81482 2.81853 2.81937 2.82540 2.83075 2.83757 2.84933 2.85910 2.86322 2.87494 2.88158 2.89021 2.89245 2.89610 2.90603 2.90868 2.91582 2.92584 2.93858 2.94614 2.95073 2.96476 2.96899 2.97281 2.98170 2.98824 2.98955 3.00429 3.02657 3.03054 3.04447 3.06945 3.07690 3.08359 3.10018 3.10946 3.11677 3.12355 3.14225 3.14473 3.15989 3.16406 3.17931 3.19455 3.20826 3.22324 3.22870 3.25229 3.27556 3.28537 3.33455 3.33742 3.35223 3.35786 3.38226 3.38639 3.40975 3.42844 3.43943 3.44516 3.52531 3.53641 3.54345 3.56351 3.57299 3.57978 3.63502 3.63720 3.66513 3.67219 3.69763 3.70287 3.71524 3.73610 3.74098 3.74343 3.76327 3.76533 3.78026 3.79947 3.81763 3.82443 3.84983 3.86125 3.89128 3.90105 3.91852 3.96452 3.99219 4.00648 4.01392 4.02116 4.03351 4.03489 4.09530 4.10233 4.13006 4.13340 4.15082 4.15325 4.15776 4.16809 4.18311 4.19018 4.19651 4.26608 4.31333 4.36658 4.55732 4.56126 4.65453 4.70208 4.84014 4.85446 4.91530 4.97719 5.09413 5.14025 5.16789 5.23437 5.44561 5.45606 5.64608 5.87527 5.89096 6.31694 6.37210 6.38669 6.40417 6.42290 6.44855 6.50028 6.72114 6.81875 9.80184 23.52532 23.62105 23.64815 23.66027 23.79044 23.79314 23.87682 23.88491 23.94588 23.95568 23.96140 23.97817 23.98964 24.01092 24.02229 24.07395 24.08148 24.09288 24.09873 24.18163 24.19582 24.20066 24.34869 25.87714 26.17747 26.65732 35.87598 49.93735 49.99040 50.01409 66.75053 66.77340 66.82491 215.80127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.512389 -0.055957 -0.066932 -0.058958 0.111425 -0.304421 -0.054176 -0.320539 0.046341 -0.512590 -0.444179 -0.693443 -0.208512 0.247066 -0.005324 -0.209570 0.118885 0.051288 0.892982 -0.321441 0.042067 -0.512420 -0.725395 -0.111003 -0.039819 -0.020872 -0.427440 0.065432 -0.048469 -0.028695 -0.303910 0.196310 0.210137 0.127958 0.172242 0.176926 0.174436 0.165326 0.159586 0.225299 0.248489 0.214375 0.157499 0.167934 0.163166 0.164965 0.171655 0.164608 0.165900 0.159376 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C 0.512389 -0.055957 -0.066932 -0.058958 0.111425 -0.304421 -0.054176 -0.320539 0.046341 -0.316280 -0.234041 -0.216317 0.290835 0.472365 -0.005324 -0.209570 0.367374 0.051288 0.892982 -0.321441 0.256443 -0.354920 -0.725395 0.056931 0.123347 -0.020872 -0.262475 0.237087 0.116139 0.137206 -0.144534 0.00000 9.98339868e-01 -4.49827752e-01 8.77425569e-01 3.72814010e+02 -1.30461221e+01 4.01982541e+02 1.56990897e+01 2.20253768e+01 4.18682156e+02 -12.3220 -8.8857 -4.8542 -0.0009 0.0010 0.0012 7.6947 12.5622 24.3835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0373 7.3992 23.6060 29.2800 34.8297 40.2534 43.8306 53.6424 59.4683 63.9848 71.2153 96.2208 99.7353 125.0106 134.9998 173.9368 179.4199 203.8702 205.5282 215.4319 223.2237 238.6919 253.6070 257.2667 284.3797 286.7934 305.6163 329.5552 359.9532 369.4798 385.8239 400.7107 412.3127 424.4228 435.6214 462.1849 474.5482 476.3405 487.1746 507.1669 522.2095 545.1784 579.2044 580.6786 607.1228 616.6069 627.6347 632.1677 648.7542 651.5693 660.8113 707.5559 708.4615 708.8899 732.6263 767.4364 794.1209 801.3227 805.8785 819.4629 849.2516 850.3077 873.6780 900.9704 909.0484 933.1502 934.3550 938.5585 946.4826 963.5220 978.2645 988.8622 992.0421 993.5117 1002.9786 1010.3428 1013.4354 1015.2326 1019.1098 1019.7667 1040.1505 1055.1231 1068.6338 1081.6555 1092.2576 1106.3240 1107.2728 1139.0623 1167.0499 1177.7937 1180.1046 1186.2907 1187.7207 1220.4670 1229.6439 1248.6049 1258.6131 1283.8161 1292.1470 1318.4785 1332.0290 1339.0980 1340.8796 1344.5460 1354.7377 1364.6257 1390.5816 1414.8154 1426.4469 1439.3494 1470.7300 1473.5502 1477.5965 1482.2124 1492.6631 1509.3572 1512.3176 1518.0606 1622.2373 1629.7596 1637.3526 1638.4266 1694.9277 1719.9091 2351.7095 3020.8009 3038.2401 3082.6276 3090.5963 3095.6281 3097.8687 3164.8090 3168.4231 3176.2342 3177.3882 3177.4121 3179.3356 3187.8061 3190.1448 3195.6796 3198.3497 3218.6215 3218.6406 3224.7165 7.0810 8.9984 6.8910 6.6910 6.5583 6.5205 7.0373 8.6967 8.2660 7.9840 5.7785 4.7480 8.3917 5.5463 3.9970 2.2324 4.0776 4.7748 2.8926 4.4472 2.3322 5.6347 1.7195 5.8771 6.0279 3.9767 5.4935 4.8281 4.4359 16.1167 5.4233 2.6902 5.7763 2.9452 6.7045 3.7740 7.1746 3.6559 3.9801 3.9679 4.2516 13.3835 6.9389 7.1716 5.1228 9.0148 5.5727 4.9632 8.3506 6.6373 4.0915 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.244,1.3075,-.7709;-1.9041,3.3503,-.5838;-2.1291,2.5115,-2.5734;-.4123,1.9699,-1.3574;.0977,-2.0661,-.632;-.6927,-4.1309,-1.0506;2.9538,2.0448,.2075;2.8642,-3.8948,.0896;-2.0462,-1.9313,1.5542;-2.5906,-1.1875,.3468;-2.0526,-2.6318,.1975;-.7533,-1.4992,2.2192;-3.0783,-2.4413,2.5441;-1.911,-.0275,-.2355;-.8434,-3.0346,-.5518;-2.5052,1.0577,-.734;1.3189,-2.342,-1.3569;-1.7372,2.2132,-1.3098;1.9738,-1.0033,-1.625;2.1769,-3.2215,-.5441;2.1869,-.1345,-.5516;2.3193,-.6355,-2.9214;2.7302,1.1219,-.792;2.8887,.6223,-3.1412;3.0919,1.5038,-2.0871;2.3723,1.8182,1.4578;3.1383,1.2507,2.4689;1.0527,2.2045,1.6723;2.5631,1.0609,3.7261;.4877,2.0097,2.9313;1.2396,1.4363,3.958;-3.6715,-1.1542,.2884;-2.8288,-3.376,.0707;-.0254,-1.0748,1.5338;-.9755,-.7486,2.9823;-.2886,-2.3562,2.7159;-2.6828,-3.3023,3.0918;-3.319,-1.6584,3.2702;-4.0041,-2.7459,2.0503;-.8309,-.0318,-.2734;1.0888,-2.8612,-2.2892;1.9186,-.434,.4523;2.1435,-1.3128,-3.7489;3.1617,.9211,-4.1469;3.516,2.4879,-2.2483;4.1623,.9604,2.2647;.4885,2.6469,.8616;3.1512,.6178,4.5221;-.5402,2.3066,3.1078;.7961,1.2842,4.9355; Gaussian 16 15-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.244,1.3075,-.7709;-1.9041,3.3503,-.5838;-2.1291,2.5115,-2.5734;-.4123,1.9699,-1.3574;.0977,-2.0661,-.632;-.6927,-4.1309,-1.0506;2.9538,2.0448,.2075;2.8642,-3.8948,.0896;-2.0462,-1.9313,1.5542;-2.5906,-1.1875,.3468;-2.0526,-2.6318,.1975;-.7533,-1.4992,2.2192;-3.0783,-2.4413,2.5441;-1.911,-.0275,-.2354;-.8434,-3.0346,-.5518;-2.5052,1.0577,-.734;1.3189,-2.342,-1.3569;-1.7372,2.2132,-1.3098;1.9738,-1.0033,-1.625;2.1769,-3.2215,-.5441;2.1869,-.1345,-.5516;2.3193,-.6355,-2.9214;2.7302,1.1219,-.792;2.8887,.6223,-3.1412;3.0919,1.5038,-2.0871;2.3723,1.8182,1.4578;3.1383,1.2507,2.4689;1.0527,2.2045,1.6723;2.5631,1.0609,3.7261;.4877,2.0097,2.9313;1.2396,1.4363,3.958;-3.6715,-1.1542,.2884;-2.8288,-3.376,.0707;-.0254,-1.0748,1.5338;-.9755,-.7486,2.9823;-.2886,-2.3562,2.7159;-2.6828,-3.3023,3.0918;-3.319,-1.6584,3.2702;-4.0041,-2.7459,2.0503;-.8309,-.0318,-.2734;1.0888,-2.8612,-2.2892;1.9186,-.434,.4523;2.1435,-1.3128,-3.7489;3.1617,.9211,-4.1469;3.516,2.4879,-2.2483;4.1623,.9604,2.2647;.4885,2.6469,.8616;3.1512,.6178,4.5221;-.5402,2.3066,3.1078;.7961,1.2842,4.9355; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF166 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3408.0084836791 50 50 50 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 -0.0642120420 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.111729 0.000000 3.028363 2.170942 0.000000 3.932448 2.174769 2.172449 0.000000 5.500041 5.774697 5.448087 4.132213 0.000000 6.501219 7.593030 6.964415 6.114910 2.250207 0.000000 7.301320 5.092206 5.812725 3.712867 5.075579 7.281425 0.000000 8.850465 8.699559 8.547812 6.871944 3.393899 3.742680 5.941408 0.000000 4.552628 5.699742 6.064850 5.134803 3.064951 3.668081 6.528687 5.487487 0.000000 3.195001 4.682852 4.735271 4.197385 2.992786 3.770678 6.419340 6.095119 1.519041 0.000000 4.610733 6.034808 5.842740 5.126783 2.373127 2.377819 6.850905 5.077521 1.526852 1.548512 0.000000 5.385457 5.718294 6.399023 4.994259 3.029060 4.197788 5.509067 4.833316 1.516789 2.641753 2.656741 0.000000 5.138255 6.686163 7.184658 6.464274 4.507219 4.633282 7.872147 6.591681 1.518242 2.576428 2.568031 2.529509 0.000000 2.740721 3.395735 3.458314 2.737574 2.889307 4.357371 5.306363 6.153427 2.616426 1.465069 2.643898 3.087327 3.861942 0.000000 5.519626 6.472535 6.041442 5.087199 1.352791 1.213805 6.387126 3.859711 2.664441 2.696674 1.478461 3.169277 3.864114 3.206682 0.000000 1.756981 2.374868 2.374487 2.366614 4.067384 5.505172 5.626917 7.350948 3.792228 2.493271 3.832171 4.281186 4.828800 1.333903 4.420641 0.000000 6.678890 6.586954 6.076560 4.646411 1.446693 2.709371 4.935981 2.625184 4.468443 4.418073 3.723823 4.218190 5.878989 4.128794 2.408991 5.154578 0.000000 2.719236 1.359401 1.356239 1.347921 4.705156 6.434720 4.933217 7.774252 5.047251 3.877764 5.083872 5.215697 6.189872 2.490983 5.377078 1.502135 5.485593 0.000000 6.688052 5.922590 5.485180 3.821678 2.373863 4.149913 3.689141 3.477532 5.208554 4.975490 4.710103 4.739347 6.706147 4.239705 3.635120 5.010328 1.514160 4.921106 0.000000 7.860704 7.735965 7.451621 5.857960 2.380280 3.052571 5.376074 1.152087 4.888942 5.259231 4.334244 4.380458 6.145079 5.196919 3.026016 6.345844 1.473215 6.741100 2.475859 0.000000 6.594232 5.374189 5.451349 3.440021 2.846467 4.951018 2.431790 3.874219 5.057908 4.973993 4.977053 4.264373 6.528907 4.111530 4.194427 4.844681 2.504981 4.635253 1.397366 3.087021 0.000000 7.174715 6.260089 5.460137 4.086062 3.496208 4.978979 4.168458 4.470554 6.384968 5.923920 5.729423 6.050864 7.890887 5.047756 4.623121 5.561266 2.522015 5.212297 1.391111 3.515572 2.425766 0.000000 6.976715 5.146529 5.358918 3.303704 4.137536 6.274997 1.378604 5.095319 6.135251 5.911133 6.159942 5.298357 7.587109 4.813763 5.486796 5.236189 3.782796 4.627903 2.404789 4.385524 1.389797 2.791353 0.000000 7.547384 6.078990 5.391659 3.986846 4.616662 6.307978 3.638899 5.553663 7.274734 6.742739 6.793603 6.819084 8.792804 5.648318 5.831524 5.922737 3.799377 5.223475 2.403911 4.693282 2.787758 1.398070 2.407047 0.000000 7.455559 5.534420 5.339559 3.609585 4.881218 6.866378 2.361484 5.825307 7.173477 6.742190 6.984835 6.507495 8.664967 5.549993 6.200009 5.775576 4.297264 4.942457 2.783766 5.054334 2.420863 2.422677 1.397818 1.389094 0.000000 7.000183 4.980281 6.082269 3.962593 4.962720 7.146879 1.397470 5.895092 5.795796 5.907510 6.400792 4.621031 7.002230 4.961883 6.158604 5.401152 5.132168 4.970262 4.198084 5.426252 2.808036 5.020012 2.382106 4.779979 3.630814 0.000000 8.062122 6.257300 7.400028 5.269198 5.464586 7.484969 2.403863 5.675532 6.151532 6.577891 6.868633 4.771673 7.230632 5.868821 6.583448 6.491961 5.554624 6.243051 4.816313 5.477450 3.456447 5.769134 3.288782 5.650711 4.563188 1.389669 0.000000 5.901604 3.891801 5.314585 3.373487 4.945656 7.113194 2.405311 6.556465 5.169353 5.151346 5.933600 4.156651 6.277564 4.171933 5.999136 4.445743 5.469647 4.083725 4.691590 5.968007 3.420954 5.547209 3.171540 5.389293 4.333825 1.391543 2.427746 0.000000 8.162128 6.616106 7.987819 5.959961 5.903358 7.769962 3.674444 6.154184 5.909036 6.560187 6.884163 4.452346 6.744437 6.074246 6.832119 6.751361 6.242178 6.721659 5.765716 6.059941 4.457508 6.864859 4.521581 6.889062 5.853956 2.398979 1.395560 2.794094 0.000000 6.048806 4.458025 6.115663 4.382247 5.427774 7.413168 3.674525 6.970317 4.883506 5.135909 5.955660 3.789328 5.716365 4.464532 6.272810 4.826839 6.165709 4.793558 5.660979 6.503564 4.428895 6.678698 4.436162 6.675707 5.676379 2.399852 2.795655 1.393610 2.416423 0.000000 7.242155 5.845874 7.427218 5.591644 5.885473 7.733927 4.168346 6.784129 5.283567 5.881829 6.444329 3.951218 5.973177 5.445561 6.683269 6.015163 6.521481 6.100350 6.136871 6.545402 4.868382 7.265231 4.988263 7.333567 6.322812 2.771203 2.420137 2.418509 1.395094 1.395779 0.000000 2.740414 4.916806 4.899570 4.805267 3.985657 4.418895 7.357668 7.089853 2.201772 1.082999 2.193796 3.516115 2.663983 2.154791 3.498610 2.701487 5.387189 4.199370 5.962649 6.258617 6.005544 6.816276 6.879697 7.612801 7.645322 6.835926 7.543996 5.959388 7.456219 5.856113 6.655524 0.000000 4.964544 6.821093 6.491813 6.038016 3.282415 2.527855 7.927358 5.716649 2.213640 2.218685 1.082808 3.527936 2.655839 3.485515 2.108595 4.517785 4.506761 5.859754 5.618736 5.045673 6.004371 6.554900 7.202698 7.680738 7.970151 7.480317 7.922383 6.983787 7.881692 6.941733 7.404155 2.386217 0.000000 5.365004 5.253131 5.844310 4.216453 2.385057 4.057599 4.512963 4.288130 2.194932 2.828761 2.884319 1.086174 3.493968 2.789729 2.976507 3.979952 3.430599 4.671931 3.739003 3.711604 3.182364 5.053641 4.222355 5.764402 5.429287 3.758190 4.036262 3.454713 4.008487 3.424919 3.712503 3.853747 3.910917 0.000000 5.384961 5.511895 6.544106 5.151717 3.993813 5.271040 5.562567 5.745346 2.141236 3.122089 3.530109 1.093120 2.734757 3.427728 4.211060 4.406167 5.160561 5.270160 5.476357 5.337374 4.781860 6.761783 5.610360 7.369474 6.878589 4.485512 4.602602 3.814482 4.043389 3.122755 3.260743 3.832830 4.337678 1.762702 0.000000 6.420711 6.786914 7.420141 5.943211 3.382603 4.183237 6.014516 4.382382 2.149245 3.503964 3.087022 1.094129 2.796213 4.094580 3.383186 5.335741 4.378600 6.259694 5.078641 4.177926 4.662712 6.445251 5.789295 7.298861 7.028214 5.107700 4.981410 4.867008 4.563929 4.439557 4.273330 4.333782 3.806523 1.763144 1.768302 0.000000 6.213641 7.640328 8.136468 7.262694 4.808978 4.669733 8.287496 6.335083 2.156214 3.466485 3.037073 2.781296 1.094496 4.731928 4.090377 5.803358 6.060260 7.119643 7.015532 6.069797 6.857379 8.263880 7.997407 9.235564 9.125039 7.378563 7.416403 6.803952 6.852689 6.188300 6.212098 3.667657 3.025533 3.801443 3.073820 2.601609 0.000000 5.097376 6.476320 7.276786 6.559542 5.202567 5.628414 7.902039 7.304033 2.153829 3.049373 3.463019 2.777110 1.094501 4.114820 4.757091 4.906472 6.586858 6.202208 7.239163 6.869924 6.873368 8.436354 7.798995 9.211056 8.933011 6.910993 7.127533 6.048713 6.496268 5.297235 5.552598 3.044634 3.664249 3.768704 2.530362 3.158628 1.771706 0.000000 4.944433 6.965113 7.248069 6.837543 4.947881 4.743263 8.646389 7.234486 2.177844 2.707156 2.693371 3.485768 1.092644 4.122563 4.104192 4.946398 6.332949 6.404815 7.230468 6.720211 7.205429 8.316074 8.269830 9.263261 9.248284 7.863872 8.195275 7.086675 7.773599 6.600638 6.973332 2.397633 2.386805 4.346200 3.745766 3.794697 1.772119 1.772073 0.000000 3.700038 3.561907 3.666576 2.314533 2.264742 4.174372 4.343734 5.358001 2.902604 2.194686 2.911048 2.893495 4.335224 1.080788 3.015675 2.050020 3.336524 2.633555 3.261463 4.392498 3.032381 4.159352 3.779147 4.742166 4.586487 4.084128 4.991975 3.512120 5.358139 4.021995 4.934289 3.105513 3.910708 2.236634 3.336814 3.825272 5.044840 4.625280 4.778596 0.000000 6.937026 7.102818 6.269131 5.144082 2.088276 2.513954 5.812141 3.143074 5.046253 4.825736 4.013039 5.057142 6.395424 4.609470 2.604194 5.540207 1.091689 5.890326 2.162431 2.087843 3.414728 2.620677 4.560889 4.012605 4.806956 6.130631 6.614201 6.430898 7.330832 7.165228 7.584141 5.676130 4.602390 4.364425 6.042603 5.215705 6.585950 7.195954 6.691929 3.969184 0.000000 6.519676 5.477923 5.849310 3.806103 2.674911 4.769159 2.697378 3.605963 4.379051 4.572942 4.545939 3.375793 5.776985 3.912065 3.924265 4.816910 2.696889 4.845344 2.154641 2.971487 1.081399 3.403325 2.151192 3.869140 3.402892 2.507818 2.896963 3.033075 3.656251 3.763536 4.031006 5.638694 5.598144 2.315068 3.856885 3.700117 6.030536 6.072232 6.555702 2.871961 3.754457 0.000000 7.518931 6.938745 5.853385 4.798710 3.803672 4.823584 5.251930 4.681903 6.786696 6.261155 5.909417 6.636651 8.254832 5.516866 4.701871 6.026567 2.731472 5.782929 2.152984 3.730306 3.407789 1.083727 3.874983 2.160825 3.405021 6.079903 6.798644 6.553663 7.854076 7.642323 8.232296 7.080908 6.600815 5.715576 7.440121 6.985553 8.605061 8.900883 8.571911 4.750500 2.375073 4.297995 0.000000 8.148037 6.652818 5.744406 4.653509 5.537641 7.068649 4.501821 6.420936 8.231691 7.597889 7.660639 7.855721 9.747385 6.475477 6.679247 6.616677 4.671966 5.806780 3.387351 5.577695 3.871753 2.152732 3.388513 1.084002 2.141806 5.730680 6.623995 6.321243 7.896965 7.644322 8.345584 8.406601 8.493500 6.812576 8.410065 8.351232 10.217334 10.181638 10.158763 5.643842 4.696146 4.953138 2.486981 0.000000 7.987021 5.735156 5.654487 4.061226 5.919117 7.934498 2.558005 6.828583 8.057716 7.585073 7.949999 7.354104 9.526174 6.311200 7.237410 6.371286 5.380480 5.343456 3.867267 6.106963 3.394458 3.411811 2.145781 2.161286 1.083679 3.936010 4.891368 4.638912 6.215988 6.018927 6.693735 8.447457 8.945395 6.287985 7.616275 7.911009 10.023410 9.714044 10.120414 5.398602 5.874217 4.287455 4.310515 2.486967 0.000000 8.944352 7.115331 8.086776 5.921657 5.837099 7.777136 2.620812 5.476200 6.885701 7.341250 7.470074 5.496817 8.004704 6.641718 6.996391 7.311518 5.666279 7.010805 4.876088 5.414739 3.610068 5.730524 3.379386 5.564255 4.514330 2.142729 1.083747 3.401219 2.168716 3.879187 3.411143 8.351428 8.514341 4.713103 5.461893 5.569031 8.106169 7.989922 8.970694 5.688504 6.692504 3.203668 6.738436 6.489334 4.808221 0.000000 5.182204 2.882469 4.320862 2.488740 4.959447 7.140778 2.620798 7.002441 5.278707 4.944558 5.896040 4.535987 6.437541 3.756820 6.004282 3.746202 5.522738 3.139570 4.659861 6.266191 3.552228 5.332675 3.175791 5.087568 4.096263 2.142637 3.399189 1.082297 3.876171 2.165521 3.408384 5.664151 6.921409 3.816677 4.262638 5.391969 7.101009 6.231688 7.118935 3.194510 6.374036 3.421221 6.298860 5.933820 4.343156 4.279057 0.000000 9.120292 7.687191 9.045089 7.006739 6.564382 8.269199 4.548730 6.331819 6.505316 7.325306 7.506017 5.002950 7.216367 6.976833 7.418897 7.734018 6.832224 7.775101 6.465372 6.430768 5.218961 7.593882 5.354443 7.667796 6.668502 3.381915 2.148561 3.878419 1.084326 3.400308 2.154613 8.222718 8.457241 4.678164 4.611604 4.892723 7.172693 6.972168 8.283861 6.267020 7.921492 4.380469 8.552838 8.674242 7.033410 2.497061 4.960465 0.000000 5.455353 4.071575 5.902804 4.479659 5.789022 7.665250 4.548436 7.691267 4.758323 4.902662 5.928304 3.913875 5.413094 4.301662 6.481702 4.492306 6.708067 4.577830 6.298806 7.160836 5.175585 7.292657 5.225594 7.324217 6.389246 3.382750 3.879980 2.146674 3.400581 1.084330 2.155833 5.452652 6.837648 3.765081 3.088586 4.685923 6.004230 4.844534 6.216526 4.121294 7.647690 4.539558 8.204623 8.261574 6.721088 4.963477 2.493808 4.298609 0.000000 7.613600 6.482548 8.151560 6.444476 6.535261 8.208133 5.252516 7.387948 5.463703 6.215789 6.774881 4.186419 5.882929 5.982332 7.172914 6.564629 7.281280 6.803296 7.047054 7.227297 5.835721 8.230206 6.047433 8.369682 7.391596 3.855388 3.401699 3.400203 2.152841 2.153729 1.084187 6.892147 7.650101 4.220375 3.329549 4.399504 6.044669 5.326018 6.899922 5.613581 8.334696 4.930690 9.164022 9.392461 7.775266 4.309226 4.306788 2.482220 2.484255 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2206,-1.5002,-.4965;1.7939,-3.4426,-.3517;2.15,-2.692,-2.3574;.3988,-2.0373,-1.2509;.0171,2.0407,-.7038;.9099,4.0555,-1.1588;-3.0404,-1.9211,.1432;-2.7054,4.0014,-.1921;2.0439,1.9098,1.5916;2.6164,1.0986,.442;2.1451,2.5556,.2118;.7035,1.5541,2.2061;3.0458,2.4182,2.6128;1.92,-.0565,-.1301;.9914,2.9747,-.6123;2.4937,-1.1825,-.557;-1.1549,2.3346,-1.4994;1.7089,-2.3294,-1.1272;-1.8493,1.0126,-1.7501;-2.0155,3.2777,-.7645;-2.1498,.1955,-.6571;-2.1454,.6075,-3.0476;-2.731,-1.0476,-.8775;-2.7536,-.6351,-3.2488;-3.0437,-1.4659,-2.174;-2.5123,-1.668,1.412;-3.3035,-1.032,2.3611;-1.2215,-2.0959,1.7074;-2.7836,-.8152,3.6378;-.7116,-1.8736,2.9851;-1.4893,-1.2318,3.9503;3.6967,1.0215,.4397;2.9561,3.2638,.0967;-.0064,1.1314,1.501;.8574,.8263,3.007;.25,2.4473,2.6462;2.659,3.3148,3.1072;3.2188,1.6559,3.3789;4.0063,2.6674,2.1554;.8441,-.0121,-.2228;-.8585,2.8075,-2.4376;-1.9192,.5237,.3472;-1.9019,1.2445,-3.8899;-2.9887,-.9625,-4.2551;-3.4987,-2.4386,-2.3196;-4.3037,-.7109,2.0946;-.6365,-2.5914,.9434;-3.3917,-.3188,4.3859;.2935,-2.2026,3.2244;-1.0886,-1.0584,4.9427; 0.1436490 0.1270491 0.1113703 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= 804 RedAO= T EigKep= 1.07D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.65D-07 NBFU= 800 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= 834 833 833 834 834 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50141734060 -1928.50141734 1 1.921692513916e+03 -1.134291271114e+04 4.084771366910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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. PT2010S 2024-10-15T21:45:02.000 -101.57428 -24.73008 -24.72452 -24.72398 -19.19436 -19.17164 -19.13315 -14.33517 -10.44878 -10.32779 -10.29346 -10.25934 -10.25057 -10.24066 -10.23390 -10.21530 -10.21403 -10.20887 -10.20756 -10.20733 -10.18673 -10.18579 -10.18405 -10.18317 -10.18283 -10.18266 -10.18169 -10.18113 -10.17881 -10.16440 -10.16255 -9.48871 -7.25344 -7.24342 -7.24318 -1.33261 -1.24676 -1.24063 -1.13642 -1.08917 -1.04695 -0.93531 -0.91187 -0.89399 -0.88110 -0.86445 -0.81817 -0.79878 -0.77173 -0.75906 -0.75573 -0.75027 -0.73887 -0.72805 -0.69759 -0.67952 -0.65018 -0.64337 -0.62503 -0.62226 -0.61590 -0.61091 -0.60881 -0.59133 -0.56433 -0.56055 -0.55459 -0.55105 -0.51952 -0.51101 -0.50597 -0.49725 -0.48992 -0.48857 -0.48425 -0.48178 -0.47959 -0.47080 -0.46115 -0.45520 -0.45188 -0.44863 -0.44550 -0.44256 -0.43944 -0.43180 -0.42892 -0.42733 -0.42417 -0.41873 -0.40779 -0.40315 -0.39721 -0.39534 -0.38879 -0.38531 -0.38454 -0.38012 -0.37564 -0.37239 -0.36726 -0.36238 -0.35691 -0.35352 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0.26432 0.26663 0.27017 0.27168 0.27376 0.27618 0.27807 0.27953 0.28388 0.28640 0.28660 0.28877 0.29251 0.29496 0.29850 0.29959 0.30247 0.30707 0.30928 0.31371 0.31683 0.32058 0.32312 0.32562 0.32713 0.33236 0.33474 0.33891 0.34136 0.34445 0.34502 0.34965 0.35242 0.35589 0.35704 0.36579 0.36693 0.37261 0.37278 0.37646 0.38191 0.38400 0.38559 0.39118 0.39395 0.39858 0.40133 0.40237 0.40563 0.41138 0.41218 0.42147 0.42837 0.43282 0.43668 0.43945 0.44375 0.44884 0.45463 0.46100 0.46604 0.46953 0.47376 0.47693 0.48229 0.49064 0.49203 0.49692 0.50296 0.50437 0.51050 0.51999 0.53069 0.53737 0.53798 0.54410 0.55019 0.55224 0.55787 0.56480 0.56757 0.57140 0.57673 0.57977 0.58340 0.59235 0.59621 0.60004 0.60535 0.61140 0.61533 0.61850 0.62367 0.62528 0.63168 0.63885 0.64224 0.64676 0.64933 0.65466 0.65727 0.66142 0.66233 0.66865 0.67318 0.67775 0.68233 0.68281 0.68364 0.68752 0.68913 0.69415 0.69804 0.70060 0.70692 0.70911 0.71488 0.71742 0.71829 0.72017 0.72548 0.72782 0.73132 0.73587 0.74358 0.74642 0.74859 0.75460 0.75856 0.76178 0.76395 0.77105 0.77842 0.77887 0.78592 0.79307 0.79388 0.79861 0.80209 0.80380 0.81253 0.81620 0.82102 0.82750 0.83263 0.83811 0.84351 0.84809 0.85478 0.85747 0.86178 0.86426 0.86829 0.87142 0.87846 0.88513 0.89000 0.89195 0.89870 0.90620 0.91251 0.91828 0.92353 0.93067 0.93395 0.93897 0.94959 0.95385 0.95573 0.96219 0.97129 0.97746 0.98276 0.98547 0.99775 1.00522 1.01111 1.01370 1.02918 1.02978 1.03401 1.04401 1.05124 1.06159 1.06383 1.06864 1.07165 1.07566 1.08229 1.09391 1.10883 1.11083 1.11460 1.12156 1.12309 1.14270 1.14815 1.15238 1.15990 1.16229 1.17555 1.18391 1.19173 1.19548 1.20090 1.21248 1.22097 1.23289 1.24511 1.25707 1.26511 1.27711 1.29422 1.29580 1.30778 1.31706 1.32238 1.33473 1.34533 1.35560 1.36012 1.37776 1.38394 1.39454 1.39803 1.40347 1.40883 1.41603 1.42824 1.43619 1.44312 1.44915 1.45552 1.46765 1.46959 1.47596 1.48493 1.49060 1.49616 1.50667 1.51549 1.51667 1.52434 1.52776 1.53264 1.53476 1.54077 1.54438 1.55069 1.55746 1.56164 1.56282 1.57158 1.57468 1.58118 1.58611 1.59037 1.59093 1.59718 1.60515 1.61174 1.61221 1.62016 1.63497 1.63848 1.64921 1.65267 1.66231 1.66357 1.66925 1.67951 1.68313 1.68723 1.69434 1.69739 1.70256 1.70917 1.71936 1.72927 1.73033 1.73916 1.74404 1.74962 1.75456 1.76207 1.76549 1.76932 1.78353 1.78745 1.79618 1.80315 1.81507 1.82651 1.82871 1.83459 1.84336 1.84797 1.85383 1.86424 1.86966 1.88068 1.88433 1.89305 1.89628 1.91133 1.91998 1.92489 1.92762 1.93284 1.93541 1.93950 1.95139 1.96122 1.96456 1.97101 1.98144 1.98536 1.98759 2.00125 2.00403 2.00643 2.01115 2.02516 2.02962 2.03467 2.03711 2.04526 2.05382 2.06828 2.07330 2.08423 2.09104 2.09262 2.09886 2.10269 2.10500 2.11320 2.12051 2.12845 2.13987 2.14402 2.15234 2.18098 2.19852 2.20507 2.21047 2.22343 2.23854 2.24230 2.25218 2.27123 2.28069 2.28810 2.30443 2.33553 2.33851 2.34949 2.35760 2.37232 2.37805 2.40489 2.41163 2.41826 2.43698 2.44673 2.45893 2.46678 2.47654 2.48651 2.48721 2.49826 2.50908 2.51962 2.52568 2.53018 2.55545 2.56085 2.57434 2.58406 2.61091 2.62635 2.63504 2.65072 2.65478 2.65717 2.66224 2.67683 2.68289 2.70349 2.71819 2.72564 2.73311 2.73955 2.74913 2.75362 2.75595 2.76513 2.77362 2.78078 2.78365 2.78728 2.78900 2.79776 2.80074 2.81102 2.81482 2.81853 2.81937 2.82540 2.83075 2.83757 2.84933 2.85910 2.86322 2.87494 2.88158 2.89021 2.89245 2.89610 2.90603 2.90868 2.91582 2.92584 2.93858 2.94614 2.95073 2.96476 2.96899 2.97281 2.98170 2.98824 2.98955 3.00429 3.02657 3.03054 3.04447 3.06945 3.07690 3.08359 3.10018 3.10946 3.11677 3.12355 3.14225 3.14473 3.15989 3.16406 3.17931 3.19455 3.20826 3.22324 3.22870 3.25229 3.27556 3.28537 3.33455 3.33742 3.35223 3.35786 3.38226 3.38639 3.40975 3.42844 3.43943 3.44516 3.52531 3.53641 3.54345 3.56351 3.57299 3.57978 3.63502 3.63720 3.66513 3.67219 3.69763 3.70287 3.71524 3.73610 3.74098 3.74343 3.76327 3.76533 3.78026 3.79947 3.81763 3.82443 3.84983 3.86125 3.89128 3.90105 3.91852 3.96452 3.99219 4.00648 4.01392 4.02116 4.03351 4.03489 4.09530 4.10233 4.13006 4.13340 4.15082 4.15325 4.15776 4.16809 4.18311 4.19018 4.19651 4.26608 4.31333 4.36658 4.55732 4.56126 4.65453 4.70208 4.84014 4.85446 4.91530 4.97719 5.09413 5.14025 5.16789 5.23437 5.44561 5.45606 5.64608 5.87527 5.89096 6.31694 6.37210 6.38669 6.40417 6.42290 6.44855 6.50028 6.72114 6.81875 9.80184 23.52532 23.62105 23.64815 23.66027 23.79044 23.79314 23.87682 23.88491 23.94588 23.95568 23.96140 23.97817 23.98964 24.01092 24.02229 24.07395 24.08148 24.09288 24.09873 24.18163 24.19582 24.20066 24.34869 25.87714 26.17747 26.65732 35.87598 49.93735 49.99040 50.01409 66.75053 66.77340 66.82491 215.80127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.512389 -0.055957 -0.066932 -0.058958 0.111425 -0.304422 -0.054176 -0.320539 0.046341 -0.512590 -0.444179 -0.693443 -0.208512 0.247066 -0.005323 -0.209570 0.118884 0.051289 0.892982 -0.321441 0.042067 -0.512420 -0.725395 -0.111003 -0.039819 -0.020871 -0.427440 0.065432 -0.048469 -0.028695 -0.303910 0.196310 0.210137 0.127958 0.172242 0.176926 0.174436 0.165326 0.159586 0.225299 0.248489 0.214375 0.157499 0.167934 0.163166 0.164965 0.171655 0.164608 0.165900 0.159376 -0.00000 2.5375 -1.1434 2.2302 3.5665 -190.5330 -228.9835 -164.2846 18.3229 13.2467 2.9399 4.0674 -34.3831 30.3157 18.3229 13.2467 2.9399 97.7258 -187.2562 -23.5621 73.6511 -18.0263 10.4791 -28.6568 5.0875 4.7990 -2.8061 -6381.6884 -6008.5942 -3697.5653 179.1980 -51.3521 188.9227 216.1667 57.3297 49.6289 -2151.0809 -1645.6146 -1539.5334 88.2833 145.7955 -23.9509 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2024-10-15T00:00:00.000 0 Wavefunction CONF166 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5014173 RMSD=5.472e-09 Dipole=-1.0580364,0.441666,0.8089465 Quadrupole=2.9729205,-24.5439613,21.5710408,14.380034,-11.2954321,-0.09115 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.243971807 1.3075413162 -0.7709379606 0 -1.9041460876 3.3503453895 -0.5837866512 0 -2.1291288009 2.511475508 -2.5734269204 0 -0.4123224203 1.9698914064 -1.3573681667 0 0.0976791684 -2.0660642923 -0.6320087657 0 -0.6927417897 -4.1308776633 -1.0505943601 0 2.9538356749 2.0447904654 0.2074807854 0 2.8642028857 -3.8947715994 0.0896029873 0 -2.0462351925 -1.9313203119 1.5541747208 0 -2.5906101364 -1.1874914921 0.3467554535 0 -2.052559776 -2.6318323856 0.197516939 0 -0.7533409179 -1.4991508491 2.2192323428 0 -3.0782777203 -2.4412543997 2.544081587 0 -1.9110433555 -0.0274685839 -0.2354500561 0 -0.8433654835 -3.0345923392 -0.5518022064 0 -2.5052332013 1.0577237832 -0.734040678 0 1.3188846184 -2.3419595446 -1.3568945458 0 -1.7372455664 2.2132109381 -1.309761451 0 1.9737750252 -1.0033414744 -1.6250395276 0 2.1768637488 -3.2214835886 -0.5440779133 0 2.1869176347 -0.134488001 -0.5515887414 0 2.3193298591 -0.6354686479 -2.9213618316 0 2.7302415997 1.1219193048 -0.7919512636 0 2.888709443 0.6223302493 -3.1412431915 0 3.0918781067 1.5037969165 -2.0870516503 0 2.3722528524 1.8182030207 1.4578180675 0 3.1383181037 1.2506727019 2.4688738073 0 1.0527165613 2.2044687584 1.6723262845 0 2.5630773714 1.0609316898 3.7261267488 0 0.487696523 2.0096705046 2.9312759723 0 1.2395961183 1.4363334635 3.957984004 0 -3.6715198202 -1.1541790651 0.2883543007 0 -2.8288286809 -3.3760119523 0.0707269495 0 -0.025433431 -1.0747750397 1.5337905301 0 -0.9754594703 -0.7486203679 2.9823042256 0 -0.2886472123 -2.3561711788 2.7159154059 0 -2.682769902 -3.3023363941 3.0918342408 0 -3.3189787035 -1.6584455203 3.2701703371 0 -4.0041156473 -2.7459425699 2.0502602516 0 -0.8309304351 -0.0318212834 -0.2734045274 0 1.0887961936 -2.8612491018 -2.2891940959 0 1.9185857167 -0.4339558167 0.4522737367 0 2.1435196342 -1.3127696632 -3.7488993705 0 3.1617152556 0.9210541065 -4.1468732963 0 3.5159564873 2.4879236436 -2.2483372843 0 4.1623121481 0.9603784967 2.2647345954 0 0.4884615314 2.6469392293 0.861645402 0 3.1511688447 0.6177573835 4.522058748 0 -0.540150777 2.3065589883 3.1077920582 0 0.7961062283 1.2841838618 4.9355469734 Gaussian 16 15-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.244,1.3075,-.7709;-1.9041,3.3503,-.5838;-2.1291,2.5115,-2.5734;-.4123,1.9699,-1.3574;.0977,-2.0661,-.632;-.6927,-4.1309,-1.0506;2.9538,2.0448,.2075;2.8642,-3.8948,.0896;-2.0462,-1.9313,1.5542;-2.5906,-1.1875,.3468;-2.0526,-2.6318,.1975;-.7533,-1.4992,2.2192;-3.0783,-2.4413,2.5441;-1.911,-.0275,-.2354;-.8434,-3.0346,-.5518;-2.5052,1.0577,-.734;1.3189,-2.342,-1.3569;-1.7372,2.2132,-1.3098;1.9738,-1.0033,-1.625;2.1769,-3.2215,-.5441;2.1869,-.1345,-.5516;2.3193,-.6355,-2.9214;2.7302,1.1219,-.792;2.8887,.6223,-3.1412;3.0919,1.5038,-2.0871;2.3723,1.8182,1.4578;3.1383,1.2507,2.4689;1.0527,2.2045,1.6723;2.5631,1.0609,3.7261;.4877,2.0097,2.9313;1.2396,1.4363,3.958;-3.6715,-1.1542,.2884;-2.8288,-3.376,.0707;-.0254,-1.0748,1.5338;-.9755,-.7486,2.9823;-.2886,-2.3562,2.7159;-2.6828,-3.3023,3.0918;-3.319,-1.6584,3.2702;-4.0041,-2.7459,2.0503;-.8309,-.0318,-.2734;1.0888,-2.8612,-2.2892;1.9186,-.434,.4523;2.1435,-1.3128,-3.7489;3.1617,.9211,-4.1469;3.516,2.4879,-2.2483;4.1623,.9604,2.2647;.4885,2.6469,.8616;3.1512,.6178,4.5221;-.5402,2.3066,3.1078;.7961,1.2842,4.9355; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF166 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3408.0084836791 50 50 50 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 -0.0642120420 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.111729 0.000000 3.028363 2.170942 0.000000 3.932448 2.174769 2.172449 0.000000 5.500041 5.774697 5.448087 4.132213 0.000000 6.501219 7.593030 6.964415 6.114910 2.250207 0.000000 7.301320 5.092206 5.812725 3.712867 5.075579 7.281425 0.000000 8.850465 8.699559 8.547812 6.871944 3.393899 3.742680 5.941408 0.000000 4.552628 5.699742 6.064850 5.134803 3.064951 3.668081 6.528687 5.487487 0.000000 3.195001 4.682852 4.735271 4.197385 2.992786 3.770678 6.419340 6.095119 1.519041 0.000000 4.610733 6.034808 5.842740 5.126783 2.373127 2.377819 6.850905 5.077521 1.526852 1.548512 0.000000 5.385457 5.718294 6.399023 4.994259 3.029060 4.197788 5.509067 4.833316 1.516789 2.641753 2.656741 0.000000 5.138255 6.686163 7.184658 6.464274 4.507219 4.633282 7.872147 6.591681 1.518242 2.576428 2.568031 2.529509 0.000000 2.740721 3.395735 3.458314 2.737574 2.889307 4.357371 5.306363 6.153427 2.616426 1.465069 2.643898 3.087327 3.861942 0.000000 5.519626 6.472535 6.041442 5.087199 1.352791 1.213805 6.387126 3.859711 2.664441 2.696674 1.478461 3.169277 3.864114 3.206682 0.000000 1.756981 2.374868 2.374487 2.366614 4.067384 5.505172 5.626917 7.350948 3.792228 2.493271 3.832171 4.281186 4.828800 1.333903 4.420641 0.000000 6.678890 6.586954 6.076560 4.646411 1.446693 2.709371 4.935981 2.625184 4.468443 4.418073 3.723823 4.218190 5.878989 4.128794 2.408991 5.154578 0.000000 2.719236 1.359401 1.356239 1.347921 4.705156 6.434720 4.933217 7.774252 5.047251 3.877764 5.083872 5.215697 6.189872 2.490983 5.377078 1.502135 5.485593 0.000000 6.688052 5.922590 5.485180 3.821678 2.373863 4.149913 3.689141 3.477532 5.208554 4.975490 4.710103 4.739347 6.706147 4.239705 3.635120 5.010328 1.514160 4.921106 0.000000 7.860704 7.735965 7.451621 5.857960 2.380280 3.052571 5.376074 1.152087 4.888942 5.259231 4.334244 4.380458 6.145079 5.196919 3.026016 6.345844 1.473215 6.741100 2.475859 0.000000 6.594232 5.374189 5.451349 3.440021 2.846467 4.951018 2.431790 3.874219 5.057908 4.973993 4.977053 4.264373 6.528907 4.111530 4.194427 4.844681 2.504981 4.635253 1.397366 3.087021 0.000000 7.174715 6.260089 5.460137 4.086062 3.496208 4.978979 4.168458 4.470554 6.384968 5.923920 5.729423 6.050864 7.890887 5.047756 4.623121 5.561266 2.522015 5.212297 1.391111 3.515572 2.425766 0.000000 6.976715 5.146529 5.358918 3.303704 4.137536 6.274997 1.378604 5.095319 6.135251 5.911133 6.159942 5.298357 7.587109 4.813763 5.486796 5.236189 3.782796 4.627903 2.404789 4.385524 1.389797 2.791353 0.000000 7.547384 6.078990 5.391659 3.986846 4.616662 6.307978 3.638899 5.553663 7.274734 6.742739 6.793603 6.819084 8.792804 5.648318 5.831524 5.922737 3.799377 5.223475 2.403911 4.693282 2.787758 1.398070 2.407047 0.000000 7.455559 5.534420 5.339559 3.609585 4.881218 6.866378 2.361484 5.825307 7.173477 6.742190 6.984835 6.507495 8.664967 5.549993 6.200009 5.775576 4.297264 4.942457 2.783766 5.054334 2.420863 2.422677 1.397818 1.389094 0.000000 7.000183 4.980281 6.082269 3.962593 4.962720 7.146879 1.397470 5.895092 5.795796 5.907510 6.400792 4.621031 7.002230 4.961883 6.158604 5.401152 5.132168 4.970262 4.198084 5.426252 2.808036 5.020012 2.382106 4.779979 3.630814 0.000000 8.062122 6.257300 7.400028 5.269198 5.464586 7.484969 2.403863 5.675532 6.151532 6.577891 6.868633 4.771673 7.230632 5.868821 6.583448 6.491961 5.554624 6.243051 4.816313 5.477450 3.456447 5.769134 3.288782 5.650711 4.563188 1.389669 0.000000 5.901604 3.891801 5.314585 3.373487 4.945656 7.113194 2.405311 6.556465 5.169353 5.151346 5.933600 4.156651 6.277564 4.171933 5.999136 4.445743 5.469647 4.083725 4.691590 5.968007 3.420954 5.547209 3.171540 5.389293 4.333825 1.391543 2.427746 0.000000 8.162128 6.616106 7.987819 5.959961 5.903358 7.769962 3.674444 6.154184 5.909036 6.560187 6.884163 4.452346 6.744437 6.074246 6.832119 6.751361 6.242178 6.721659 5.765716 6.059941 4.457508 6.864859 4.521581 6.889062 5.853956 2.398979 1.395560 2.794094 0.000000 6.048806 4.458025 6.115663 4.382247 5.427774 7.413168 3.674525 6.970317 4.883506 5.135909 5.955660 3.789328 5.716365 4.464532 6.272810 4.826839 6.165709 4.793558 5.660979 6.503564 4.428895 6.678698 4.436162 6.675707 5.676379 2.399852 2.795655 1.393610 2.416423 0.000000 7.242155 5.845874 7.427218 5.591644 5.885473 7.733927 4.168346 6.784129 5.283567 5.881829 6.444329 3.951218 5.973177 5.445561 6.683269 6.015163 6.521481 6.100350 6.136871 6.545402 4.868382 7.265231 4.988263 7.333567 6.322812 2.771203 2.420137 2.418509 1.395094 1.395779 0.000000 2.740414 4.916806 4.899570 4.805267 3.985657 4.418895 7.357668 7.089853 2.201772 1.082999 2.193796 3.516115 2.663983 2.154791 3.498610 2.701487 5.387189 4.199370 5.962649 6.258617 6.005544 6.816276 6.879697 7.612801 7.645322 6.835926 7.543996 5.959388 7.456219 5.856113 6.655524 0.000000 4.964544 6.821093 6.491813 6.038016 3.282415 2.527855 7.927358 5.716649 2.213640 2.218685 1.082808 3.527936 2.655839 3.485515 2.108595 4.517785 4.506761 5.859754 5.618736 5.045673 6.004371 6.554900 7.202698 7.680738 7.970151 7.480317 7.922383 6.983787 7.881692 6.941733 7.404155 2.386217 0.000000 5.365004 5.253131 5.844310 4.216453 2.385057 4.057599 4.512963 4.288130 2.194932 2.828761 2.884319 1.086174 3.493968 2.789729 2.976507 3.979952 3.430599 4.671931 3.739003 3.711604 3.182364 5.053641 4.222355 5.764402 5.429287 3.758190 4.036262 3.454713 4.008487 3.424919 3.712503 3.853747 3.910917 0.000000 5.384961 5.511895 6.544106 5.151717 3.993813 5.271040 5.562567 5.745346 2.141236 3.122089 3.530109 1.093120 2.734757 3.427728 4.211060 4.406167 5.160561 5.270160 5.476357 5.337374 4.781860 6.761783 5.610360 7.369474 6.878589 4.485512 4.602602 3.814482 4.043389 3.122755 3.260743 3.832830 4.337678 1.762702 0.000000 6.420711 6.786914 7.420141 5.943211 3.382603 4.183237 6.014516 4.382382 2.149245 3.503964 3.087022 1.094129 2.796213 4.094580 3.383186 5.335741 4.378600 6.259694 5.078641 4.177926 4.662712 6.445251 5.789295 7.298861 7.028214 5.107700 4.981410 4.867008 4.563929 4.439557 4.273330 4.333782 3.806523 1.763144 1.768302 0.000000 6.213641 7.640328 8.136468 7.262694 4.808978 4.669733 8.287496 6.335083 2.156214 3.466485 3.037073 2.781296 1.094496 4.731928 4.090377 5.803358 6.060260 7.119643 7.015532 6.069797 6.857379 8.263880 7.997407 9.235564 9.125039 7.378563 7.416403 6.803952 6.852689 6.188300 6.212098 3.667657 3.025533 3.801443 3.073820 2.601609 0.000000 5.097376 6.476320 7.276786 6.559542 5.202567 5.628414 7.902039 7.304033 2.153829 3.049373 3.463019 2.777110 1.094501 4.114820 4.757091 4.906472 6.586858 6.202208 7.239163 6.869924 6.873368 8.436354 7.798995 9.211056 8.933011 6.910993 7.127533 6.048713 6.496268 5.297235 5.552598 3.044634 3.664249 3.768704 2.530362 3.158628 1.771706 0.000000 4.944433 6.965113 7.248069 6.837543 4.947881 4.743263 8.646389 7.234486 2.177844 2.707156 2.693371 3.485768 1.092644 4.122563 4.104192 4.946398 6.332949 6.404815 7.230468 6.720211 7.205429 8.316074 8.269830 9.263261 9.248284 7.863872 8.195275 7.086675 7.773599 6.600638 6.973332 2.397633 2.386805 4.346200 3.745766 3.794697 1.772119 1.772073 0.000000 3.700038 3.561907 3.666576 2.314533 2.264742 4.174372 4.343734 5.358001 2.902604 2.194686 2.911048 2.893495 4.335224 1.080788 3.015675 2.050020 3.336524 2.633555 3.261463 4.392498 3.032381 4.159352 3.779147 4.742166 4.586487 4.084128 4.991975 3.512120 5.358139 4.021995 4.934289 3.105513 3.910708 2.236634 3.336814 3.825272 5.044840 4.625280 4.778596 0.000000 6.937026 7.102818 6.269131 5.144082 2.088276 2.513954 5.812141 3.143074 5.046253 4.825736 4.013039 5.057142 6.395424 4.609470 2.604194 5.540207 1.091689 5.890326 2.162431 2.087843 3.414728 2.620677 4.560889 4.012605 4.806956 6.130631 6.614201 6.430898 7.330832 7.165228 7.584141 5.676130 4.602390 4.364425 6.042603 5.215705 6.585950 7.195954 6.691929 3.969184 0.000000 6.519676 5.477923 5.849310 3.806103 2.674911 4.769159 2.697378 3.605963 4.379051 4.572942 4.545939 3.375793 5.776985 3.912065 3.924265 4.816910 2.696889 4.845344 2.154641 2.971487 1.081399 3.403325 2.151192 3.869140 3.402892 2.507818 2.896963 3.033075 3.656251 3.763536 4.031006 5.638694 5.598144 2.315068 3.856885 3.700117 6.030536 6.072232 6.555702 2.871961 3.754457 0.000000 7.518931 6.938745 5.853385 4.798710 3.803672 4.823584 5.251930 4.681903 6.786696 6.261155 5.909417 6.636651 8.254832 5.516866 4.701871 6.026567 2.731472 5.782929 2.152984 3.730306 3.407789 1.083727 3.874983 2.160825 3.405021 6.079903 6.798644 6.553663 7.854076 7.642323 8.232296 7.080908 6.600815 5.715576 7.440121 6.985553 8.605061 8.900883 8.571911 4.750500 2.375073 4.297995 0.000000 8.148037 6.652818 5.744406 4.653509 5.537641 7.068649 4.501821 6.420936 8.231691 7.597889 7.660639 7.855721 9.747385 6.475477 6.679247 6.616677 4.671966 5.806780 3.387351 5.577695 3.871753 2.152732 3.388513 1.084002 2.141806 5.730680 6.623995 6.321243 7.896965 7.644322 8.345584 8.406601 8.493500 6.812576 8.410065 8.351232 10.217334 10.181638 10.158763 5.643842 4.696146 4.953138 2.486981 0.000000 7.987021 5.735156 5.654487 4.061226 5.919117 7.934498 2.558005 6.828583 8.057716 7.585073 7.949999 7.354104 9.526174 6.311200 7.237410 6.371286 5.380480 5.343456 3.867267 6.106963 3.394458 3.411811 2.145781 2.161286 1.083679 3.936010 4.891368 4.638912 6.215988 6.018927 6.693735 8.447457 8.945395 6.287985 7.616275 7.911009 10.023410 9.714044 10.120414 5.398602 5.874217 4.287455 4.310515 2.486967 0.000000 8.944352 7.115331 8.086776 5.921657 5.837099 7.777136 2.620812 5.476200 6.885701 7.341250 7.470074 5.496817 8.004704 6.641718 6.996391 7.311518 5.666279 7.010805 4.876088 5.414739 3.610068 5.730524 3.379386 5.564255 4.514330 2.142729 1.083747 3.401219 2.168716 3.879187 3.411143 8.351428 8.514341 4.713103 5.461893 5.569031 8.106169 7.989922 8.970694 5.688504 6.692504 3.203668 6.738436 6.489334 4.808221 0.000000 5.182204 2.882469 4.320862 2.488740 4.959447 7.140778 2.620798 7.002441 5.278707 4.944558 5.896040 4.535987 6.437541 3.756820 6.004282 3.746202 5.522738 3.139570 4.659861 6.266191 3.552228 5.332675 3.175791 5.087568 4.096263 2.142637 3.399189 1.082297 3.876171 2.165521 3.408384 5.664151 6.921409 3.816677 4.262638 5.391969 7.101009 6.231688 7.118935 3.194510 6.374036 3.421221 6.298860 5.933820 4.343156 4.279057 0.000000 9.120292 7.687191 9.045089 7.006739 6.564382 8.269199 4.548730 6.331819 6.505316 7.325306 7.506017 5.002950 7.216367 6.976833 7.418897 7.734018 6.832224 7.775101 6.465372 6.430768 5.218961 7.593882 5.354443 7.667796 6.668502 3.381915 2.148561 3.878419 1.084326 3.400308 2.154613 8.222718 8.457241 4.678164 4.611604 4.892723 7.172693 6.972168 8.283861 6.267020 7.921492 4.380469 8.552838 8.674242 7.033410 2.497061 4.960465 0.000000 5.455353 4.071575 5.902804 4.479659 5.789022 7.665250 4.548436 7.691267 4.758323 4.902662 5.928304 3.913875 5.413094 4.301662 6.481702 4.492306 6.708067 4.577830 6.298806 7.160836 5.175585 7.292657 5.225594 7.324217 6.389246 3.382750 3.879980 2.146674 3.400581 1.084330 2.155833 5.452652 6.837648 3.765081 3.088586 4.685923 6.004230 4.844534 6.216526 4.121294 7.647690 4.539558 8.204623 8.261574 6.721088 4.963477 2.493808 4.298609 0.000000 7.613600 6.482548 8.151560 6.444476 6.535261 8.208133 5.252516 7.387948 5.463703 6.215789 6.774881 4.186419 5.882929 5.982332 7.172914 6.564629 7.281280 6.803296 7.047054 7.227297 5.835721 8.230206 6.047433 8.369682 7.391596 3.855388 3.401699 3.400203 2.152841 2.153729 1.084187 6.892147 7.650101 4.220375 3.329549 4.399504 6.044669 5.326018 6.899922 5.613581 8.334696 4.930690 9.164022 9.392461 7.775266 4.309226 4.306788 2.482220 2.484255 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2206,-1.5002,-.4965;1.7939,-3.4426,-.3517;2.15,-2.692,-2.3574;.3988,-2.0373,-1.2509;.0171,2.0407,-.7038;.9099,4.0555,-1.1588;-3.0404,-1.9211,.1432;-2.7054,4.0014,-.1921;2.0439,1.9098,1.5916;2.6164,1.0986,.442;2.1451,2.5556,.2118;.7035,1.5541,2.2061;3.0458,2.4182,2.6128;1.92,-.0565,-.1301;.9914,2.9747,-.6123;2.4937,-1.1825,-.557;-1.1549,2.3346,-1.4994;1.7089,-2.3294,-1.1272;-1.8493,1.0126,-1.7501;-2.0155,3.2777,-.7645;-2.1498,.1955,-.6571;-2.1454,.6075,-3.0476;-2.731,-1.0476,-.8775;-2.7536,-.6351,-3.2488;-3.0437,-1.4659,-2.174;-2.5123,-1.668,1.412;-3.3035,-1.032,2.3611;-1.2215,-2.0959,1.7074;-2.7836,-.8152,3.6378;-.7116,-1.8736,2.9851;-1.4893,-1.2318,3.9503;3.6967,1.0215,.4397;2.9561,3.2638,.0967;-.0064,1.1314,1.501;.8574,.8263,3.007;.25,2.4473,2.6462;2.659,3.3148,3.1072;3.2188,1.6559,3.3789;4.0063,2.6674,2.1554;.8441,-.0121,-.2228;-.8585,2.8075,-2.4376;-1.9192,.5237,.3472;-1.9019,1.2445,-3.8899;-2.9887,-.9625,-4.2551;-3.4987,-2.4386,-2.3196;-4.3037,-.7109,2.0946;-.6365,-2.5914,.9434;-3.3917,-.3188,4.3859;.2935,-2.2026,3.2244;-1.0886,-1.0584,4.9427; 0.1436490 0.1270491 0.1113703 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= 804 RedAO= T EigKep= 1.07D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.65D-07 NBFU= 800 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= 834 833 833 834 834 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50141734060 -1928.50141734 1 1.921692513916e+03 -1.134291271114e+04 4.084771366910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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 4.6480 266.75 0.0800 0.000 116 117 0.59934 116 118 -0.31423 -1928.33060784 2 Singlet-A 4.8282 256.79 0.0094 0.000 116 117 0.34676 116 118 0.60946 3 Singlet-A 5.0929 243.44 0.0098 0.000 113 122 -0.10832 115 117 0.57056 115 118 -0.29870 115 119 0.12564 116 120 0.10983 4 Singlet-A 5.2236 237.35 0.1289 0.000 114 117 0.58895 114 118 0.10298 114 121 0.10613 115 117 0.13999 115 118 0.12404 116 120 -0.13693 5 Singlet-A 5.2553 235.92 0.0402 0.000 114 117 -0.23970 115 117 0.34185 115 118 0.27507 115 119 -0.14927 115 120 -0.10003 116 119 0.15074 116 120 -0.31162 116 121 0.10455 116 122 0.21613 6 Singlet-A 5.2756 235.01 0.0028 0.000 115 117 -0.13428 115 118 -0.21396 116 119 0.61030 116 122 0.16550 7 Singlet-A 5.3060 233.67 0.0084 0.000 115 117 0.10071 115 118 0.46900 116 119 0.20642 116 120 0.42740 116 122 -0.15487 8 Singlet-A 5.3777 230.55 0.0721 0.000 113 117 -0.27332 114 117 -0.17244 114 118 0.54118 115 119 -0.12685 116 122 0.12737 9 Singlet-A 5.4094 229.20 0.0097 0.000 113 117 0.56749 114 118 0.33609 116 122 -0.14939 10 Singlet-A 5.4443 227.73 0.0511 0.000 112 117 0.28102 113 117 0.24337 113 118 0.27191 114 117 0.12160 115 118 -0.13471 115 119 -0.23265 115 120 -0.18406 116 120 0.24618 116 122 0.14416 PT100905.500S 2024-10-15T22:55:38.000 -101.57428 -24.73008 -24.72452 -24.72398 -19.19436 -19.17164 -19.13315 -14.33517 -10.44878 -10.32779 -10.29346 -10.25934 -10.25057 -10.24066 -10.23390 -10.21530 -10.21403 -10.20887 -10.20756 -10.20733 -10.18673 -10.18579 -10.18405 -10.18317 -10.18283 -10.18266 -10.18169 -10.18113 -10.17881 -10.16440 -10.16255 -9.48871 -7.25344 -7.24342 -7.24318 -1.33261 -1.24676 -1.24063 -1.13642 -1.08917 -1.04695 -0.93531 -0.91187 -0.89399 -0.88110 -0.86445 -0.81817 -0.79878 -0.77173 -0.75906 -0.75573 -0.75027 -0.73887 -0.72805 -0.69759 -0.67952 -0.65018 -0.64337 -0.62503 -0.62226 -0.61590 -0.61091 -0.60881 -0.59133 -0.56433 -0.56055 -0.55459 -0.55105 -0.51952 -0.51101 -0.50597 -0.49725 -0.48992 -0.48857 -0.48425 -0.48178 -0.47959 -0.47080 -0.46115 -0.45520 -0.45188 -0.44863 -0.44550 -0.44256 -0.43944 -0.43180 -0.42892 -0.42733 -0.42417 -0.41873 -0.40779 -0.40315 -0.39721 -0.39534 -0.38879 -0.38531 -0.38454 -0.38012 -0.37564 -0.37239 -0.36726 -0.36238 -0.35691 -0.35352 -0.34888 -0.34027 -0.33781 -0.33687 -0.33626 -0.31102 -0.29682 -0.27201 -0.26737 -0.26241 -0.25872 -0.24325 -0.04873 -0.04396 -0.02266 -0.02231 -0.01850 -0.01799 -0.00750 0.00099 0.00159 0.00955 0.01461 0.01615 0.01927 0.02614 0.03075 0.03247 0.03575 0.03783 0.04363 0.04686 0.04959 0.05129 0.05435 0.05812 0.06001 0.06497 0.06674 0.07072 0.07507 0.07728 0.08050 0.08284 0.08716 0.08944 0.09238 0.09730 0.09933 0.10091 0.10324 0.10763 0.11058 0.11341 0.11525 0.11732 0.11980 0.12234 0.12412 0.12650 0.12927 0.13090 0.13222 0.13470 0.13706 0.14007 0.14138 0.14427 0.14474 0.14768 0.14926 0.15513 0.15622 0.15864 0.15961 0.16616 0.16739 0.16854 0.17146 0.17378 0.17752 0.17809 0.18232 0.18380 0.18569 0.18814 0.19140 0.19274 0.19734 0.19768 0.20036 0.20389 0.20546 0.20684 0.20751 0.20862 0.20911 0.21327 0.21532 0.21589 0.21980 0.22029 0.22327 0.22748 0.22842 0.22889 0.23191 0.23405 0.23661 0.23751 0.23841 0.24149 0.24168 0.24386 0.24686 0.24854 0.25186 0.25366 0.25607 0.25831 0.26008 0.26153 0.26432 0.26663 0.27017 0.27168 0.27376 0.27618 0.27807 0.27953 0.28388 0.28640 0.28660 0.28877 0.29251 0.29496 0.29850 0.29959 0.30247 0.30707 0.30928 0.31371 0.31683 0.32058 0.32312 0.32562 0.32713 0.33236 0.33474 0.33891 0.34136 0.34445 0.34502 0.34965 0.35242 0.35589 0.35704 0.36579 0.36693 0.37261 0.37278 0.37646 0.38191 0.38400 0.38559 0.39118 0.39395 0.39858 0.40133 0.40237 0.40563 0.41138 0.41218 0.42147 0.42837 0.43282 0.43668 0.43945 0.44375 0.44884 0.45463 0.46100 0.46604 0.46953 0.47376 0.47693 0.48229 0.49064 0.49203 0.49692 0.50296 0.50437 0.51050 0.51999 0.53069 0.53737 0.53798 0.54410 0.55019 0.55224 0.55787 0.56480 0.56757 0.57140 0.57673 0.57977 0.58340 0.59235 0.59621 0.60004 0.60535 0.61140 0.61533 0.61850 0.62367 0.62528 0.63168 0.63885 0.64224 0.64676 0.64933 0.65466 0.65727 0.66142 0.66233 0.66865 0.67318 0.67775 0.68233 0.68281 0.68364 0.68752 0.68913 0.69415 0.69804 0.70060 0.70692 0.70911 0.71488 0.71742 0.71829 0.72017 0.72548 0.72782 0.73132 0.73587 0.74358 0.74642 0.74859 0.75460 0.75856 0.76178 0.76395 0.77105 0.77842 0.77887 0.78592 0.79307 0.79388 0.79861 0.80209 0.80380 0.81253 0.81620 0.82102 0.82750 0.83263 0.83811 0.84351 0.84809 0.85478 0.85747 0.86178 0.86426 0.86829 0.87142 0.87846 0.88513 0.89000 0.89195 0.89870 0.90620 0.91251 0.91828 0.92353 0.93067 0.93395 0.93897 0.94959 0.95385 0.95573 0.96219 0.97129 0.97746 0.98276 0.98547 0.99775 1.00522 1.01111 1.01370 1.02918 1.02978 1.03401 1.04401 1.05124 1.06159 1.06383 1.06864 1.07165 1.07566 1.08229 1.09391 1.10883 1.11083 1.11460 1.12156 1.12309 1.14270 1.14815 1.15238 1.15990 1.16229 1.17555 1.18391 1.19173 1.19548 1.20090 1.21248 1.22097 1.23289 1.24511 1.25707 1.26511 1.27711 1.29422 1.29580 1.30778 1.31706 1.32238 1.33473 1.34533 1.35560 1.36012 1.37776 1.38394 1.39454 1.39803 1.40347 1.40883 1.41603 1.42824 1.43619 1.44312 1.44915 1.45552 1.46765 1.46959 1.47596 1.48493 1.49060 1.49616 1.50667 1.51549 1.51667 1.52434 1.52776 1.53264 1.53476 1.54077 1.54438 1.55069 1.55746 1.56164 1.56282 1.57158 1.57468 1.58118 1.58611 1.59037 1.59093 1.59718 1.60515 1.61174 1.61221 1.62016 1.63497 1.63848 1.64921 1.65267 1.66231 1.66357 1.66925 1.67951 1.68313 1.68723 1.69434 1.69739 1.70256 1.70917 1.71936 1.72927 1.73033 1.73916 1.74404 1.74962 1.75456 1.76207 1.76549 1.76932 1.78353 1.78745 1.79618 1.80315 1.81507 1.82651 1.82871 1.83459 1.84336 1.84797 1.85383 1.86424 1.86966 1.88068 1.88433 1.89305 1.89628 1.91133 1.91998 1.92489 1.92762 1.93284 1.93541 1.93950 1.95139 1.96122 1.96456 1.97101 1.98144 1.98536 1.98759 2.00125 2.00403 2.00643 2.01115 2.02516 2.02962 2.03467 2.03711 2.04526 2.05382 2.06828 2.07330 2.08423 2.09104 2.09262 2.09886 2.10269 2.10500 2.11320 2.12051 2.12845 2.13987 2.14402 2.15234 2.18098 2.19852 2.20507 2.21047 2.22343 2.23854 2.24230 2.25218 2.27123 2.28069 2.28810 2.30443 2.33553 2.33851 2.34949 2.35760 2.37232 2.37805 2.40489 2.41163 2.41826 2.43698 2.44673 2.45893 2.46678 2.47654 2.48651 2.48721 2.49826 2.50908 2.51962 2.52568 2.53018 2.55545 2.56085 2.57434 2.58406 2.61091 2.62635 2.63504 2.65072 2.65478 2.65717 2.66224 2.67683 2.68289 2.70349 2.71819 2.72564 2.73311 2.73955 2.74913 2.75362 2.75595 2.76513 2.77362 2.78078 2.78365 2.78728 2.78900 2.79776 2.80074 2.81102 2.81482 2.81853 2.81937 2.82540 2.83075 2.83757 2.84933 2.85910 2.86322 2.87494 2.88158 2.89021 2.89245 2.89610 2.90603 2.90868 2.91582 2.92584 2.93858 2.94614 2.95073 2.96476 2.96899 2.97281 2.98170 2.98824 2.98955 3.00429 3.02657 3.03054 3.04447 3.06945 3.07690 3.08359 3.10018 3.10946 3.11677 3.12355 3.14225 3.14473 3.15989 3.16406 3.17931 3.19455 3.20826 3.22324 3.22870 3.25229 3.27556 3.28537 3.33455 3.33742 3.35223 3.35786 3.38226 3.38639 3.40975 3.42844 3.43943 3.44516 3.52531 3.53641 3.54345 3.56351 3.57299 3.57978 3.63502 3.63720 3.66513 3.67219 3.69763 3.70287 3.71524 3.73610 3.74098 3.74343 3.76327 3.76533 3.78026 3.79947 3.81763 3.82443 3.84983 3.86125 3.89128 3.90105 3.91852 3.96452 3.99219 4.00648 4.01392 4.02116 4.03351 4.03489 4.09530 4.10233 4.13006 4.13340 4.15082 4.15325 4.15776 4.16809 4.18311 4.19018 4.19651 4.26608 4.31333 4.36658 4.55732 4.56126 4.65453 4.70208 4.84014 4.85446 4.91530 4.97719 5.09413 5.14025 5.16789 5.23437 5.44561 5.45606 5.64608 5.87527 5.89096 6.31694 6.37210 6.38669 6.40417 6.42290 6.44855 6.50028 6.72114 6.81875 9.80184 23.52532 23.62105 23.64815 23.66027 23.79044 23.79314 23.87682 23.88491 23.94588 23.95568 23.96140 23.97817 23.98964 24.01092 24.02229 24.07395 24.08148 24.09288 24.09873 24.18163 24.19582 24.20066 24.34869 25.87714 26.17747 26.65732 35.87598 49.93735 49.99040 50.01409 66.75053 66.77340 66.82491 215.80127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.512389 -0.055957 -0.066932 -0.058958 0.111425 -0.304422 -0.054176 -0.320539 0.046341 -0.512590 -0.444179 -0.693443 -0.208512 0.247066 -0.005323 -0.209570 0.118884 0.051289 0.892982 -0.321441 0.042067 -0.512420 -0.725395 -0.111003 -0.039819 -0.020871 -0.427440 0.065432 -0.048469 -0.028695 -0.303910 0.196310 0.210137 0.127958 0.172242 0.176926 0.174436 0.165326 0.159586 0.225299 0.248489 0.214375 0.157499 0.167934 0.163166 0.164965 0.171655 0.164608 0.165900 0.159376 -0.00000 2.5375 -1.1434 2.2302 3.5665 -190.5330 -228.9835 -164.2846 18.3229 13.2467 2.9399 4.0674 -34.3831 30.3157 18.3229 13.2467 2.9399 97.7258 -187.2562 -23.5621 73.6511 -18.0263 10.4791 -28.6568 5.0875 4.7990 -2.8061 -6381.6884 -6008.5942 -3697.5653 179.1980 -51.3521 188.9227 216.1667 57.3297 49.6289 -2151.0809 -1645.6146 -1539.5334 88.2833 145.7955 -23.9509 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2024-10-15T00:00:00.000 0 Electronic spectrum CONF166 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5014173 RMSD=5.688e-09 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.243971807 1.3075413162 -0.7709379606 0 -1.9041460876 3.3503453895 -0.5837866512 0 -2.1291288009 2.511475508 -2.5734269204 0 -0.4123224203 1.9698914064 -1.3573681667 0 0.0976791684 -2.0660642923 -0.6320087657 0 -0.6927417897 -4.1308776633 -1.0505943601 0 2.9538356749 2.0447904654 0.2074807854 0 2.8642028857 -3.8947715994 0.0896029873 0 -2.0462351925 -1.9313203119 1.5541747208 0 -2.5906101364 -1.1874914921 0.3467554535 0 -2.052559776 -2.6318323856 0.197516939 0 -0.7533409179 -1.4991508491 2.2192323428 0 -3.0782777203 -2.4412543997 2.544081587 0 -1.9110433555 -0.0274685839 -0.2354500561 0 -0.8433654835 -3.0345923392 -0.5518022064 0 -2.5052332013 1.0577237832 -0.734040678 0 1.3188846184 -2.3419595446 -1.3568945458 0 -1.7372455664 2.2132109381 -1.309761451 0 1.9737750252 -1.0033414744 -1.6250395276 0 2.1768637488 -3.2214835886 -0.5440779133 0 2.1869176347 -0.134488001 -0.5515887414 0 2.3193298591 -0.6354686479 -2.9213618316 0 2.7302415997 1.1219193048 -0.7919512636 0 2.888709443 0.6223302493 -3.1412431915 0 3.0918781067 1.5037969165 -2.0870516503 0 2.3722528524 1.8182030207 1.4578180675 0 3.1383181037 1.2506727019 2.4688738073 0 1.0527165613 2.2044687584 1.6723262845 0 2.5630773714 1.0609316898 3.7261267488 0 0.487696523 2.0096705046 2.9312759723 0 1.2395961183 1.4363334635 3.957984004 0 -3.6715198202 -1.1541790651 0.2883543007 0 -2.8288286809 -3.3760119523 0.0707269495 0 -0.025433431 -1.0747750397 1.5337905301 0 -0.9754594703 -0.7486203679 2.9823042256 0 -0.2886472123 -2.3561711788 2.7159154059 0 -2.682769902 -3.3023363941 3.0918342408 0 -3.3189787035 -1.6584455203 3.2701703371 0 -4.0041156473 -2.7459425699 2.0502602516 0 -0.8309304351 -0.0318212834 -0.2734045274 0 1.0887961936 -2.8612491018 -2.2891940959 0 1.9185857167 -0.4339558167 0.4522737367 0 2.1435196342 -1.3127696632 -3.7488993705 0 3.1617152556 0.9210541065 -4.1468732963 0 3.5159564873 2.4879236436 -2.2483372843 0 4.1623121481 0.9603784967 2.2647345954 0 0.4884615314 2.6469392293 0.861645402 0 3.1511688447 0.6177573835 4.522058748 0 -0.540150777 2.3065589883 3.1077920582 0 0.7961062283 1.2841838618 4.9355469734 Gaussian 16 15-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.244,1.3075,-.7709;-1.9041,3.3503,-.5838;-2.1291,2.5115,-2.5734;-.4123,1.9699,-1.3574;.0977,-2.0661,-.632;-.6927,-4.1309,-1.0506;2.9538,2.0448,.2075;2.8642,-3.8948,.0896;-2.0462,-1.9313,1.5542;-2.5906,-1.1875,.3468;-2.0526,-2.6318,.1975;-.7533,-1.4992,2.2192;-3.0783,-2.4413,2.5441;-1.911,-.0275,-.2354;-.8434,-3.0346,-.5518;-2.5052,1.0577,-.734;1.3189,-2.342,-1.3569;-1.7372,2.2132,-1.3098;1.9738,-1.0033,-1.625;2.1769,-3.2215,-.5441;2.1869,-.1345,-.5516;2.3193,-.6355,-2.9214;2.7302,1.1219,-.792;2.8887,.6223,-3.1412;3.0919,1.5038,-2.0871;2.3723,1.8182,1.4578;3.1383,1.2507,2.4689;1.0527,2.2045,1.6723;2.5631,1.0609,3.7261;.4877,2.0097,2.9313;1.2396,1.4363,3.958;-3.6715,-1.1542,.2884;-2.8288,-3.376,.0707;-.0254,-1.0748,1.5338;-.9755,-.7486,2.9823;-.2886,-2.3562,2.7159;-2.6828,-3.3023,3.0918;-3.319,-1.6584,3.2702;-4.0041,-2.7459,2.0503;-.8309,-.0318,-.2734;1.0888,-2.8612,-2.2892;1.9186,-.434,.4523;2.1435,-1.3128,-3.7489;3.1617,.9211,-4.1469;3.516,2.4879,-2.2483;4.1623,.9604,2.2647;.4885,2.6469,.8616;3.1512,.6178,4.5221;-.5402,2.3066,3.1078;.7961,1.2842,4.9355; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF166 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1388 A 1388 2024 1574 116 116 3408.0084836791 50 50 50 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 -0.0642120420 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.111729 0.000000 3.028363 2.170942 0.000000 3.932448 2.174769 2.172449 0.000000 5.500041 5.774697 5.448087 4.132213 0.000000 6.501219 7.593030 6.964415 6.114910 2.250207 0.000000 7.301320 5.092206 5.812725 3.712867 5.075579 7.281425 0.000000 8.850465 8.699559 8.547812 6.871944 3.393899 3.742680 5.941408 0.000000 4.552628 5.699742 6.064850 5.134803 3.064951 3.668081 6.528687 5.487487 0.000000 3.195001 4.682852 4.735271 4.197385 2.992786 3.770678 6.419340 6.095119 1.519041 0.000000 4.610733 6.034808 5.842740 5.126783 2.373127 2.377819 6.850905 5.077521 1.526852 1.548512 0.000000 5.385457 5.718294 6.399023 4.994259 3.029060 4.197788 5.509067 4.833316 1.516789 2.641753 2.656741 0.000000 5.138255 6.686163 7.184658 6.464274 4.507219 4.633282 7.872147 6.591681 1.518242 2.576428 2.568031 2.529509 0.000000 2.740721 3.395735 3.458314 2.737574 2.889307 4.357371 5.306363 6.153427 2.616426 1.465069 2.643898 3.087327 3.861942 0.000000 5.519626 6.472535 6.041442 5.087199 1.352791 1.213805 6.387126 3.859711 2.664441 2.696674 1.478461 3.169277 3.864114 3.206682 0.000000 1.756981 2.374868 2.374487 2.366614 4.067384 5.505172 5.626917 7.350948 3.792228 2.493271 3.832171 4.281186 4.828800 1.333903 4.420641 0.000000 6.678890 6.586954 6.076560 4.646411 1.446693 2.709371 4.935981 2.625184 4.468443 4.418073 3.723823 4.218190 5.878989 4.128794 2.408991 5.154578 0.000000 2.719236 1.359401 1.356239 1.347921 4.705156 6.434720 4.933217 7.774252 5.047251 3.877764 5.083872 5.215697 6.189872 2.490983 5.377078 1.502135 5.485593 0.000000 6.688052 5.922590 5.485180 3.821678 2.373863 4.149913 3.689141 3.477532 5.208554 4.975490 4.710103 4.739347 6.706147 4.239705 3.635120 5.010328 1.514160 4.921106 0.000000 7.860704 7.735965 7.451621 5.857960 2.380280 3.052571 5.376074 1.152087 4.888942 5.259231 4.334244 4.380458 6.145079 5.196919 3.026016 6.345844 1.473215 6.741100 2.475859 0.000000 6.594232 5.374189 5.451349 3.440021 2.846467 4.951018 2.431790 3.874219 5.057908 4.973993 4.977053 4.264373 6.528907 4.111530 4.194427 4.844681 2.504981 4.635253 1.397366 3.087021 0.000000 7.174715 6.260089 5.460137 4.086062 3.496208 4.978979 4.168458 4.470554 6.384968 5.923920 5.729423 6.050864 7.890887 5.047756 4.623121 5.561266 2.522015 5.212297 1.391111 3.515572 2.425766 0.000000 6.976715 5.146529 5.358918 3.303704 4.137536 6.274997 1.378604 5.095319 6.135251 5.911133 6.159942 5.298357 7.587109 4.813763 5.486796 5.236189 3.782796 4.627903 2.404789 4.385524 1.389797 2.791353 0.000000 7.547384 6.078990 5.391659 3.986846 4.616662 6.307978 3.638899 5.553663 7.274734 6.742739 6.793603 6.819084 8.792804 5.648318 5.831524 5.922737 3.799377 5.223475 2.403911 4.693282 2.787758 1.398070 2.407047 0.000000 7.455559 5.534420 5.339559 3.609585 4.881218 6.866378 2.361484 5.825307 7.173477 6.742190 6.984835 6.507495 8.664967 5.549993 6.200009 5.775576 4.297264 4.942457 2.783766 5.054334 2.420863 2.422677 1.397818 1.389094 0.000000 7.000183 4.980281 6.082269 3.962593 4.962720 7.146879 1.397470 5.895092 5.795796 5.907510 6.400792 4.621031 7.002230 4.961883 6.158604 5.401152 5.132168 4.970262 4.198084 5.426252 2.808036 5.020012 2.382106 4.779979 3.630814 0.000000 8.062122 6.257300 7.400028 5.269198 5.464586 7.484969 2.403863 5.675532 6.151532 6.577891 6.868633 4.771673 7.230632 5.868821 6.583448 6.491961 5.554624 6.243051 4.816313 5.477450 3.456447 5.769134 3.288782 5.650711 4.563188 1.389669 0.000000 5.901604 3.891801 5.314585 3.373487 4.945656 7.113194 2.405311 6.556465 5.169353 5.151346 5.933600 4.156651 6.277564 4.171933 5.999136 4.445743 5.469647 4.083725 4.691590 5.968007 3.420954 5.547209 3.171540 5.389293 4.333825 1.391543 2.427746 0.000000 8.162128 6.616106 7.987819 5.959961 5.903358 7.769962 3.674444 6.154184 5.909036 6.560187 6.884163 4.452346 6.744437 6.074246 6.832119 6.751361 6.242178 6.721659 5.765716 6.059941 4.457508 6.864859 4.521581 6.889062 5.853956 2.398979 1.395560 2.794094 0.000000 6.048806 4.458025 6.115663 4.382247 5.427774 7.413168 3.674525 6.970317 4.883506 5.135909 5.955660 3.789328 5.716365 4.464532 6.272810 4.826839 6.165709 4.793558 5.660979 6.503564 4.428895 6.678698 4.436162 6.675707 5.676379 2.399852 2.795655 1.393610 2.416423 0.000000 7.242155 5.845874 7.427218 5.591644 5.885473 7.733927 4.168346 6.784129 5.283567 5.881829 6.444329 3.951218 5.973177 5.445561 6.683269 6.015163 6.521481 6.100350 6.136871 6.545402 4.868382 7.265231 4.988263 7.333567 6.322812 2.771203 2.420137 2.418509 1.395094 1.395779 0.000000 2.740414 4.916806 4.899570 4.805267 3.985657 4.418895 7.357668 7.089853 2.201772 1.082999 2.193796 3.516115 2.663983 2.154791 3.498610 2.701487 5.387189 4.199370 5.962649 6.258617 6.005544 6.816276 6.879697 7.612801 7.645322 6.835926 7.543996 5.959388 7.456219 5.856113 6.655524 0.000000 4.964544 6.821093 6.491813 6.038016 3.282415 2.527855 7.927358 5.716649 2.213640 2.218685 1.082808 3.527936 2.655839 3.485515 2.108595 4.517785 4.506761 5.859754 5.618736 5.045673 6.004371 6.554900 7.202698 7.680738 7.970151 7.480317 7.922383 6.983787 7.881692 6.941733 7.404155 2.386217 0.000000 5.365004 5.253131 5.844310 4.216453 2.385057 4.057599 4.512963 4.288130 2.194932 2.828761 2.884319 1.086174 3.493968 2.789729 2.976507 3.979952 3.430599 4.671931 3.739003 3.711604 3.182364 5.053641 4.222355 5.764402 5.429287 3.758190 4.036262 3.454713 4.008487 3.424919 3.712503 3.853747 3.910917 0.000000 5.384961 5.511895 6.544106 5.151717 3.993813 5.271040 5.562567 5.745346 2.141236 3.122089 3.530109 1.093120 2.734757 3.427728 4.211060 4.406167 5.160561 5.270160 5.476357 5.337374 4.781860 6.761783 5.610360 7.369474 6.878589 4.485512 4.602602 3.814482 4.043389 3.122755 3.260743 3.832830 4.337678 1.762702 0.000000 6.420711 6.786914 7.420141 5.943211 3.382603 4.183237 6.014516 4.382382 2.149245 3.503964 3.087022 1.094129 2.796213 4.094580 3.383186 5.335741 4.378600 6.259694 5.078641 4.177926 4.662712 6.445251 5.789295 7.298861 7.028214 5.107700 4.981410 4.867008 4.563929 4.439557 4.273330 4.333782 3.806523 1.763144 1.768302 0.000000 6.213641 7.640328 8.136468 7.262694 4.808978 4.669733 8.287496 6.335083 2.156214 3.466485 3.037073 2.781296 1.094496 4.731928 4.090377 5.803358 6.060260 7.119643 7.015532 6.069797 6.857379 8.263880 7.997407 9.235564 9.125039 7.378563 7.416403 6.803952 6.852689 6.188300 6.212098 3.667657 3.025533 3.801443 3.073820 2.601609 0.000000 5.097376 6.476320 7.276786 6.559542 5.202567 5.628414 7.902039 7.304033 2.153829 3.049373 3.463019 2.777110 1.094501 4.114820 4.757091 4.906472 6.586858 6.202208 7.239163 6.869924 6.873368 8.436354 7.798995 9.211056 8.933011 6.910993 7.127533 6.048713 6.496268 5.297235 5.552598 3.044634 3.664249 3.768704 2.530362 3.158628 1.771706 0.000000 4.944433 6.965113 7.248069 6.837543 4.947881 4.743263 8.646389 7.234486 2.177844 2.707156 2.693371 3.485768 1.092644 4.122563 4.104192 4.946398 6.332949 6.404815 7.230468 6.720211 7.205429 8.316074 8.269830 9.263261 9.248284 7.863872 8.195275 7.086675 7.773599 6.600638 6.973332 2.397633 2.386805 4.346200 3.745766 3.794697 1.772119 1.772073 0.000000 3.700038 3.561907 3.666576 2.314533 2.264742 4.174372 4.343734 5.358001 2.902604 2.194686 2.911048 2.893495 4.335224 1.080788 3.015675 2.050020 3.336524 2.633555 3.261463 4.392498 3.032381 4.159352 3.779147 4.742166 4.586487 4.084128 4.991975 3.512120 5.358139 4.021995 4.934289 3.105513 3.910708 2.236634 3.336814 3.825272 5.044840 4.625280 4.778596 0.000000 6.937026 7.102818 6.269131 5.144082 2.088276 2.513954 5.812141 3.143074 5.046253 4.825736 4.013039 5.057142 6.395424 4.609470 2.604194 5.540207 1.091689 5.890326 2.162431 2.087843 3.414728 2.620677 4.560889 4.012605 4.806956 6.130631 6.614201 6.430898 7.330832 7.165228 7.584141 5.676130 4.602390 4.364425 6.042603 5.215705 6.585950 7.195954 6.691929 3.969184 0.000000 6.519676 5.477923 5.849310 3.806103 2.674911 4.769159 2.697378 3.605963 4.379051 4.572942 4.545939 3.375793 5.776985 3.912065 3.924265 4.816910 2.696889 4.845344 2.154641 2.971487 1.081399 3.403325 2.151192 3.869140 3.402892 2.507818 2.896963 3.033075 3.656251 3.763536 4.031006 5.638694 5.598144 2.315068 3.856885 3.700117 6.030536 6.072232 6.555702 2.871961 3.754457 0.000000 7.518931 6.938745 5.853385 4.798710 3.803672 4.823584 5.251930 4.681903 6.786696 6.261155 5.909417 6.636651 8.254832 5.516866 4.701871 6.026567 2.731472 5.782929 2.152984 3.730306 3.407789 1.083727 3.874983 2.160825 3.405021 6.079903 6.798644 6.553663 7.854076 7.642323 8.232296 7.080908 6.600815 5.715576 7.440121 6.985553 8.605061 8.900883 8.571911 4.750500 2.375073 4.297995 0.000000 8.148037 6.652818 5.744406 4.653509 5.537641 7.068649 4.501821 6.420936 8.231691 7.597889 7.660639 7.855721 9.747385 6.475477 6.679247 6.616677 4.671966 5.806780 3.387351 5.577695 3.871753 2.152732 3.388513 1.084002 2.141806 5.730680 6.623995 6.321243 7.896965 7.644322 8.345584 8.406601 8.493500 6.812576 8.410065 8.351232 10.217334 10.181638 10.158763 5.643842 4.696146 4.953138 2.486981 0.000000 7.987021 5.735156 5.654487 4.061226 5.919117 7.934498 2.558005 6.828583 8.057716 7.585073 7.949999 7.354104 9.526174 6.311200 7.237410 6.371286 5.380480 5.343456 3.867267 6.106963 3.394458 3.411811 2.145781 2.161286 1.083679 3.936010 4.891368 4.638912 6.215988 6.018927 6.693735 8.447457 8.945395 6.287985 7.616275 7.911009 10.023410 9.714044 10.120414 5.398602 5.874217 4.287455 4.310515 2.486967 0.000000 8.944352 7.115331 8.086776 5.921657 5.837099 7.777136 2.620812 5.476200 6.885701 7.341250 7.470074 5.496817 8.004704 6.641718 6.996391 7.311518 5.666279 7.010805 4.876088 5.414739 3.610068 5.730524 3.379386 5.564255 4.514330 2.142729 1.083747 3.401219 2.168716 3.879187 3.411143 8.351428 8.514341 4.713103 5.461893 5.569031 8.106169 7.989922 8.970694 5.688504 6.692504 3.203668 6.738436 6.489334 4.808221 0.000000 5.182204 2.882469 4.320862 2.488740 4.959447 7.140778 2.620798 7.002441 5.278707 4.944558 5.896040 4.535987 6.437541 3.756820 6.004282 3.746202 5.522738 3.139570 4.659861 6.266191 3.552228 5.332675 3.175791 5.087568 4.096263 2.142637 3.399189 1.082297 3.876171 2.165521 3.408384 5.664151 6.921409 3.816677 4.262638 5.391969 7.101009 6.231688 7.118935 3.194510 6.374036 3.421221 6.298860 5.933820 4.343156 4.279057 0.000000 9.120292 7.687191 9.045089 7.006739 6.564382 8.269199 4.548730 6.331819 6.505316 7.325306 7.506017 5.002950 7.216367 6.976833 7.418897 7.734018 6.832224 7.775101 6.465372 6.430768 5.218961 7.593882 5.354443 7.667796 6.668502 3.381915 2.148561 3.878419 1.084326 3.400308 2.154613 8.222718 8.457241 4.678164 4.611604 4.892723 7.172693 6.972168 8.283861 6.267020 7.921492 4.380469 8.552838 8.674242 7.033410 2.497061 4.960465 0.000000 5.455353 4.071575 5.902804 4.479659 5.789022 7.665250 4.548436 7.691267 4.758323 4.902662 5.928304 3.913875 5.413094 4.301662 6.481702 4.492306 6.708067 4.577830 6.298806 7.160836 5.175585 7.292657 5.225594 7.324217 6.389246 3.382750 3.879980 2.146674 3.400581 1.084330 2.155833 5.452652 6.837648 3.765081 3.088586 4.685923 6.004230 4.844534 6.216526 4.121294 7.647690 4.539558 8.204623 8.261574 6.721088 4.963477 2.493808 4.298609 0.000000 7.613600 6.482548 8.151560 6.444476 6.535261 8.208133 5.252516 7.387948 5.463703 6.215789 6.774881 4.186419 5.882929 5.982332 7.172914 6.564629 7.281280 6.803296 7.047054 7.227297 5.835721 8.230206 6.047433 8.369682 7.391596 3.855388 3.401699 3.400203 2.152841 2.153729 1.084187 6.892147 7.650101 4.220375 3.329549 4.399504 6.044669 5.326018 6.899922 5.613581 8.334696 4.930690 9.164022 9.392461 7.775266 4.309226 4.306788 2.482220 2.484255 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2206,-1.5002,-.4965;1.7939,-3.4426,-.3517;2.15,-2.692,-2.3574;.3988,-2.0373,-1.2509;.0171,2.0407,-.7038;.9099,4.0555,-1.1588;-3.0404,-1.9211,.1432;-2.7054,4.0014,-.1921;2.0439,1.9098,1.5916;2.6164,1.0986,.442;2.1451,2.5556,.2118;.7035,1.5541,2.2061;3.0458,2.4182,2.6128;1.92,-.0565,-.1301;.9914,2.9747,-.6123;2.4937,-1.1825,-.557;-1.1549,2.3346,-1.4994;1.7089,-2.3294,-1.1272;-1.8493,1.0126,-1.7501;-2.0155,3.2777,-.7645;-2.1498,.1955,-.6571;-2.1454,.6075,-3.0476;-2.731,-1.0476,-.8775;-2.7536,-.6351,-3.2488;-3.0437,-1.4659,-2.174;-2.5123,-1.668,1.412;-3.3035,-1.032,2.3611;-1.2215,-2.0959,1.7074;-2.7836,-.8152,3.6378;-.7116,-1.8736,2.9851;-1.4893,-1.2318,3.9503;3.6967,1.0215,.4397;2.9561,3.2638,.0967;-.0064,1.1314,1.501;.8574,.8263,3.007;.25,2.4473,2.6462;2.659,3.3148,3.1072;3.2188,1.6559,3.3789;4.0063,2.6674,2.1554;.8441,-.0121,-.2228;-.8585,2.8075,-2.4376;-1.9192,.5237,.3472;-1.9019,1.2445,-3.8899;-2.9887,-.9625,-4.2551;-3.4987,-2.4386,-2.3196;-4.3037,-.7109,2.0946;-.6365,-2.5914,.9434;-3.3917,-.3188,4.3859;.2935,-2.2026,3.2244;-1.0886,-1.0584,4.9427; 0.1436490 0.1270491 0.1113703 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= 1388 RedAO= T EigKep= 1.02D-06 NBF= 1388 NBsUse= 1382 1.00D-06 EigRej= 7.65D-07 NBFU= 1382 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= 1561 1560 1560 1561 1561 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50667579173 -1928.55586579134 -0.049189999610 -1928.60516487495 -0.049299083612 -1928.60591272792 -0.000747852969 -1928.60600329064 -0.000090562714 -1928.60600956580 -0.000006275160 -1928.60601118227 -0.000001616473 -1928.60601129946 -0.000000117188 -1928.60601132346 -0.000000024002 -1928.60601132339 0.000000000068 -1928.60601132310 0.000000000287 -1928.60601132319 -0.000000000085 -1928.60601132 12 1.921215635384e+03 -1.134310668961e+04 4.085337629925e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4241725993 LenY= 4239246943 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. PT94415.100S 2024-10-16T00:01:34.000 -101.57180 -24.72767 -24.72232 -24.72175 -19.19317 -19.17111 -19.13118 -14.33280 -10.44334 -10.32399 -10.29094 -10.25630 -10.24853 -10.23858 -10.23209 -10.21387 -10.21155 -10.20696 -10.20569 -10.20533 -10.18518 -10.18385 -10.18228 -10.18143 -10.18130 -10.18106 -10.17990 -10.17925 -10.17718 -10.16308 -10.16116 -9.48628 -7.25028 -7.24141 -7.24112 -1.32641 -1.24190 -1.23597 -1.13226 -1.08591 -1.04285 -0.93128 -0.90863 -0.89096 -0.87879 -0.86235 -0.81564 -0.79590 -0.76955 -0.75738 -0.75387 -0.74795 -0.73669 -0.72596 -0.69668 -0.67703 -0.64783 -0.64032 -0.62307 -0.62070 -0.61257 -0.60723 -0.60600 -0.58945 -0.56208 -0.55886 -0.55255 -0.54919 -0.51798 -0.50930 -0.50419 -0.49575 -0.48790 -0.48659 -0.48243 -0.48019 -0.47793 -0.46904 -0.45968 -0.45374 -0.45022 -0.44724 -0.44406 -0.44125 -0.43753 -0.43041 -0.42759 -0.42539 -0.42287 -0.41788 -0.40691 -0.40188 -0.39601 -0.39443 -0.38808 -0.38436 -0.38334 -0.37882 -0.37434 -0.37155 -0.36619 -0.36132 -0.35565 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0.60433 0.60578 0.60692 0.60920 0.60977 0.61295 0.61694 0.61866 0.61941 0.62310 0.62818 0.63073 0.63229 0.63681 0.63939 0.64171 0.64464 0.64615 0.65185 0.65491 0.65585 0.65846 0.65991 0.66552 0.66840 0.67033 0.67671 0.68130 0.68495 0.68639 0.69089 0.69466 0.69714 0.69920 0.70706 0.70993 0.71389 0.71887 0.72074 0.72188 0.72543 0.73243 0.73556 0.73699 0.74000 0.74351 0.74803 0.75080 0.75300 0.75897 0.76112 0.76493 0.77042 0.77234 0.77503 0.77822 0.77999 0.78318 0.79134 0.79593 0.80045 0.80114 0.80467 0.80756 0.81187 0.81406 0.81913 0.82356 0.82597 0.82986 0.83219 0.83606 0.84565 0.84721 0.85126 0.85788 0.86205 0.86705 0.86851 0.87197 0.87830 0.88247 0.88392 0.88598 0.89542 0.90046 0.90537 0.90730 0.91270 0.91831 0.92138 0.92956 0.93760 0.94016 0.94813 0.95168 0.95740 0.95823 0.96422 0.96673 0.97083 0.97115 0.97456 0.97985 0.98887 0.99338 0.99698 1.00054 1.00614 1.00731 1.01447 1.01595 1.02172 1.02749 1.03869 1.03984 1.04558 1.04971 1.05405 1.06118 1.06740 1.07091 1.07340 1.07777 1.08274 1.08731 1.09003 1.09563 1.09837 1.10042 1.10556 1.11088 1.11322 1.12223 1.12382 1.12998 1.13313 1.13644 1.14035 1.14513 1.14660 1.15338 1.15425 1.15620 1.16419 1.16765 1.17049 1.17509 1.17907 1.18210 1.18437 1.18808 1.19256 1.19556 1.19745 1.20191 1.20573 1.20754 1.21297 1.21451 1.21608 1.22214 1.22317 1.22825 1.23189 1.23449 1.23634 1.24017 1.24314 1.24433 1.24526 1.25300 1.25784 1.26231 1.26312 1.26598 1.27427 1.27825 1.28108 1.28666 1.28793 1.29164 1.29475 1.29527 1.30170 1.30280 1.30556 1.30657 1.30969 1.31107 1.31677 1.32182 1.32650 1.32784 1.33306 1.33491 1.33659 1.33988 1.34543 1.34773 1.35537 1.35560 1.36247 1.36527 1.36793 1.36880 1.37439 1.37532 1.37966 1.38136 1.38553 1.38997 1.39246 1.39571 1.40136 1.40590 1.41076 1.41326 1.41479 1.41672 1.41919 1.42448 1.42636 1.43099 1.43370 1.43376 1.43867 1.44296 1.44583 1.45135 1.45300 1.45507 1.46030 1.46696 1.47058 1.47510 1.47705 1.47981 1.48419 1.48974 1.49013 1.49631 1.49893 1.50475 1.50666 1.50782 1.51722 1.51997 1.52595 1.52987 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2.25781 2.26763 2.27395 2.28183 2.29321 2.30779 2.31663 2.32720 2.33114 2.33576 2.34614 2.35789 2.36743 2.38401 2.38558 2.39912 2.40237 2.40533 2.41596 2.41927 2.42023 2.42988 2.43210 2.43662 2.44248 2.44888 2.45424 2.46443 2.47412 2.48472 2.48849 2.49488 2.49768 2.51079 2.52952 2.53433 2.54436 2.55153 2.55635 2.56111 2.57338 2.58028 2.60070 2.61169 2.63190 2.63972 2.66247 2.67261 2.67662 2.67912 2.69778 2.70891 2.72321 2.73005 2.73643 2.74533 2.75542 2.76458 2.76726 2.77362 2.78844 2.79518 2.80838 2.81414 2.81665 2.82569 2.83348 2.83773 2.84188 2.85056 2.85408 2.85931 2.86402 2.86649 2.87313 2.87622 2.87850 2.88513 2.88777 2.89435 2.90317 2.90907 2.91285 2.91892 2.92392 2.92727 2.93052 2.94032 2.94250 2.94709 2.95422 2.96105 2.96655 2.97232 2.97614 2.98719 2.98926 2.99259 3.00283 3.00728 3.01290 3.01799 3.02275 3.03091 3.03335 3.04661 3.05298 3.05400 3.06141 3.06507 3.07287 3.08044 3.08533 3.08677 3.10272 3.10807 3.11115 3.11968 3.12626 3.13104 3.13249 3.13990 3.15048 3.15594 3.16409 3.16946 3.17101 3.17624 3.18018 3.18669 3.19650 3.20029 3.20439 3.20967 3.21429 3.22800 3.23105 3.23630 3.24125 3.24482 3.24818 3.25169 3.26213 3.27129 3.27445 3.27999 3.28588 3.28979 3.29480 3.30129 3.30495 3.30834 3.31516 3.31925 3.32476 3.33022 3.33378 3.34713 3.35021 3.35384 3.36066 3.36244 3.36907 3.37846 3.38281 3.38538 3.39139 3.40100 3.40766 3.41676 3.42060 3.42236 3.43227 3.43701 3.44201 3.44959 3.45342 3.45993 3.47053 3.47679 3.48369 3.49131 3.49556 3.50578 3.51001 3.51162 3.52601 3.53405 3.54405 3.55314 3.55917 3.57038 3.57477 3.57949 3.58136 3.58837 3.59165 3.59252 3.60006 3.60391 3.60476 3.61203 3.62734 3.63218 3.63314 3.64519 3.65359 3.65896 3.66305 3.66433 3.67119 3.67543 3.68007 3.68321 3.69668 3.70079 3.70410 3.71378 3.72257 3.72471 3.73198 3.73776 3.73929 3.76130 3.76890 3.77583 3.78140 3.79272 3.80057 3.80566 3.81430 3.81914 3.82719 3.83372 3.84294 3.85750 3.86664 3.87314 3.88448 3.89227 3.90424 3.92227 3.93523 3.94275 3.95376 3.96459 3.97624 3.98327 3.99132 4.00599 4.02091 4.02413 4.03864 4.04142 4.09009 4.09336 4.10617 4.12621 4.13868 4.15444 4.16586 4.17831 4.18941 4.19173 4.19897 4.20169 4.20909 4.22177 4.23140 4.23859 4.24393 4.24760 4.26355 4.26424 4.28416 4.29199 4.30653 4.30707 4.31805 4.32850 4.33090 4.33803 4.34287 4.35110 4.35617 4.35831 4.36419 4.36772 4.37182 4.37881 4.38641 4.39051 4.39363 4.40650 4.41348 4.43005 4.44092 4.44515 4.45045 4.45717 4.45889 4.46543 4.46963 4.48146 4.48198 4.48774 4.49290 4.49950 4.51325 4.52139 4.52512 4.53312 4.54710 4.55056 4.55517 4.56793 4.57099 4.57582 4.58274 4.58594 4.59190 4.59476 4.59683 4.60990 4.61658 4.62363 4.63769 4.64001 4.65024 4.66317 4.66788 4.66970 4.69724 4.72138 4.72280 4.72626 4.72692 4.73455 4.73868 4.74292 4.74735 4.75347 4.75566 4.76480 4.77087 4.78436 4.79502 4.80103 4.82109 4.82286 4.83509 4.84683 4.85048 4.86749 4.87240 4.88128 4.91366 4.91821 4.93232 4.95289 4.95901 4.96778 4.99418 4.99921 5.01061 5.03162 5.04636 5.07683 5.08434 5.14423 5.16573 5.17400 5.18166 5.18737 5.19781 5.20955 5.23227 5.24068 5.25446 5.27084 5.28095 5.32220 5.33488 5.35039 5.36390 5.37687 5.39868 5.41770 5.42251 5.43927 5.49564 5.51540 5.53654 5.54720 5.55275 5.56401 5.58745 5.60373 5.62745 5.63609 5.64466 5.69366 5.70383 5.72775 5.74309 5.75890 5.77409 5.77990 5.79848 5.81623 5.83102 5.83277 5.85732 5.87171 5.89389 5.90618 5.91611 5.92295 5.93356 5.94674 5.95441 5.96939 5.99621 6.00366 6.00708 6.02516 6.02928 6.11245 6.14365 6.21075 6.26997 6.31703 6.34011 6.41628 6.42821 6.49053 6.49916 6.52056 6.52881 6.54527 6.56865 6.58319 6.59081 6.59205 6.59753 6.60287 6.61995 6.62623 6.65543 6.67332 6.67917 6.70001 6.72314 6.74804 6.76008 6.76773 6.79593 6.82153 6.84037 6.84817 6.86759 6.88117 6.92545 7.00646 7.04774 7.08903 7.09591 7.10870 7.11359 7.12079 7.13256 7.14435 7.14646 7.15904 7.16969 7.19847 7.20679 7.21683 7.22237 7.23449 7.24888 7.25714 7.26711 7.28072 7.28895 7.29804 7.30755 7.30881 7.31566 7.31986 7.32825 7.33106 7.33984 7.35003 7.35425 7.36612 7.37113 7.37224 7.38184 7.39316 7.40566 7.42146 7.43794 7.44730 7.45328 7.46201 7.46442 7.47077 7.47621 7.47868 7.49685 7.50698 7.51608 7.53123 7.53859 7.57149 7.57848 7.60353 7.61296 7.63388 7.63866 7.64577 7.65480 7.66410 7.67806 7.68107 7.69085 7.69862 7.70501 7.70771 7.71561 7.73328 7.81417 7.82513 7.86329 7.86934 7.88366 7.90294 7.91363 7.93621 7.94428 7.95479 7.95690 7.96740 7.97640 7.97841 7.98479 8.00328 8.01081 8.02412 8.04952 8.06880 8.08052 8.10134 8.12085 8.12644 8.13562 8.15050 8.18970 8.22560 8.24748 8.25244 8.27324 8.28859 8.29494 8.31294 8.31695 8.38688 8.39386 8.42833 8.46127 8.47486 8.51164 8.54044 8.56343 8.60838 8.61937 8.69604 8.72575 8.74198 8.89481 8.90753 9.02305 9.09416 9.15780 9.38472 9.39487 10.09981 10.20749 10.21161 10.89103 10.90045 11.19219 14.40363 14.44671 14.46712 14.52111 14.52729 14.52862 14.60898 14.64801 14.68382 14.80476 14.97702 15.04067 15.10911 15.13126 15.23354 19.28235 19.29115 19.32306 19.34954 19.35894 19.36885 19.37005 19.37922 19.41963 19.43866 19.46718 19.46855 19.63025 19.84630 19.88098 23.97543 24.12632 24.26521 24.33605 24.46403 24.47235 24.55710 24.60593 24.65475 24.74740 24.96619 24.97348 24.98407 24.99474 25.13145 25.25334 25.38850 25.39808 25.40169 25.41386 25.74003 25.80278 25.81169 26.09531 26.82442 28.34355 37.02078 50.26104 50.31748 50.49298 66.99241 67.02656 67.05851 216.12013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.598585 -0.432271 -0.445670 -0.477708 -0.212689 -0.768930 -0.887797 -1.191941 0.175367 -0.254415 -0.297282 -0.639723 -0.263724 -0.051615 0.569666 0.212343 0.449500 1.442066 0.961496 0.777360 -0.633904 -0.652612 0.234683 -0.024665 -0.159170 0.248892 -0.114100 0.158567 -0.099606 -0.115910 -0.390155 0.161981 0.165107 0.272517 0.174759 0.163149 0.160202 0.158408 0.162685 0.374915 0.183003 0.234988 0.161033 0.155556 0.157078 0.160569 0.178893 0.154744 0.151701 0.151244 -0.00000 2.4567 -1.4006 2.1623 3.5599 -189.8481 -227.8880 -164.2579 18.5284 12.9156 2.9913 4.1499 -33.8900 29.7401 18.5284 12.9156 2.9913 95.4790 -190.4457 -25.2499 73.3983 -20.7247 9.3789 -26.9529 3.8809 4.7139 -2.2470 -6369.0129 -5979.6816 -3705.3375 181.0032 -53.2835 186.8360 214.4169 51.8286 51.4304 -2141.5017 -1644.1211 -1535.0879 86.3893 140.9842 -25.8427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2024-10-16T00:00:00.000 0 Single Point CONF166 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.6060113 RMSD=3.278e-09 Dipole=-1.0288522,0.5430185,0.7798451 Quadrupole=2.996753,-24.1687475,21.1719945,14.5319496,-11.0305649,-0.1418354 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.243971807 1.3075413162 -0.7709379606 0 -1.9041460876 3.3503453895 -0.5837866512 0 -2.1291288009 2.511475508 -2.5734269204 0 -0.4123224203 1.9698914064 -1.3573681667 0 0.0976791684 -2.0660642923 -0.6320087657 0 -0.6927417897 -4.1308776633 -1.0505943601 0 2.9538356749 2.0447904654 0.2074807854 0 2.8642028857 -3.8947715994 0.0896029873 0 -2.0462351925 -1.9313203119 1.5541747208 0 -2.5906101364 -1.1874914921 0.3467554535 0 -2.052559776 -2.6318323856 0.197516939 0 -0.7533409179 -1.4991508491 2.2192323428 0 -3.0782777203 -2.4412543997 2.544081587 0 -1.9110433555 -0.0274685839 -0.2354500561 0 -0.8433654835 -3.0345923392 -0.5518022064 0 -2.5052332013 1.0577237832 -0.734040678 0 1.3188846184 -2.3419595446 -1.3568945458 0 -1.7372455664 2.2132109381 -1.309761451 0 1.9737750252 -1.0033414744 -1.6250395276 0 2.1768637488 -3.2214835886 -0.5440779133 0 2.1869176347 -0.134488001 -0.5515887414 0 2.3193298591 -0.6354686479 -2.9213618316 0 2.7302415997 1.1219193048 -0.7919512636 0 2.888709443 0.6223302493 -3.1412431915 0 3.0918781067 1.5037969165 -2.0870516503 0 2.3722528524 1.8182030207 1.4578180675 0 3.1383181037 1.2506727019 2.4688738073 0 1.0527165613 2.2044687584 1.6723262845 0 2.5630773714 1.0609316898 3.7261267488 0 0.487696523 2.0096705046 2.9312759723 0 1.2395961183 1.4363334635 3.957984004 0 -3.6715198202 -1.1541790651 0.2883543007 0 -2.8288286809 -3.3760119523 0.0707269495 0 -0.025433431 -1.0747750397 1.5337905301 0 -0.9754594703 -0.7486203679 2.9823042256 0 -0.2886472123 -2.3561711788 2.7159154059 0 -2.682769902 -3.3023363941 3.0918342408 0 -3.3189787035 -1.6584455203 3.2701703371 0 -4.0041156473 -2.7459425699 2.0502602516 0 -0.8309304351 -0.0318212834 -0.2734045274 0 1.0887961936 -2.8612491018 -2.2891940959 0 1.9185857167 -0.4339558167 0.4522737367 0 2.1435196342 -1.3127696632 -3.7488993705 0 3.1617152556 0.9210541065 -4.1468732963 0 3.5159564873 2.4879236436 -2.2483372843 0 4.1623121481 0.9603784967 2.2647345954 0 0.4884615314 2.6469392293 0.861645402 0 3.1511688447 0.6177573835 4.522058748 0 -0.540150777 2.3065589883 3.1077920582 0 0.7961062283 1.2841838618 4.9355469734