Gaussian 16 GINC-HAMILTON27 APULGAR Optimization CONF85 water EM64L-G16RevC.01 7-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 B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 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:-.6672,2.5114,3.3577;-1.5504,-.3006,3.9881;.533,-.2324,3.4815;-.8662,-1.1702,2.1404;1.135,1.5297,-.3837;2.009,3.5257,-.8455;.4157,-3.5515,-1.039;3.3948,1.0198,-2.877;-1.544,2.8344,-1.1031;-1.4163,2.6525,.3727;-.3133,3.3781,-.3952;-1.4613,1.6629,-2.05;-2.5085,3.8957,-1.5772;-1.2001,1.3359,1.0026;1.0475,2.8476,-.569;-.9035,1.1766,2.2865;2.4112,.9123,-.4534;-.6996,-.1395,2.9676;2.217,-.5199,-.0271;2.9474,.9933,-1.8174;1.4017,-1.3556,-.7852;2.8078,-.9689,1.142;1.1746,-2.6514,-.3481;2.5843,-2.2762,1.5566;1.7666,-3.116,.8231;-.5585,-3.1192,-1.9103;-.5424,-3.6342,-3.1971;-1.5632,-2.2532,-1.4989;-1.5506,-3.2805,-4.0838;-2.5568,-1.8975,-2.3994;-2.5558,-2.4078,-3.6915;-1.9974,3.3371,.9828;-.2999,4.4541,-.2697;-.7938,.8652,-1.7353;-2.455,1.2285,-2.1708;-1.1301,2.0006,-3.0332;-3.5101,3.4773,-1.6868;-2.5686,4.7337,-.8823;-2.2014,4.2868,-2.5484;-1.3195,.446,.3945;3.1223,1.4109,.2118;.9554,-.9943,-1.7047;3.4354,-.3077,1.725;3.0419,-2.6388,2.4669;1.5849,-4.1318,1.1504;.2463,-4.3114,-3.4993;-1.5788,-1.8644,-.4883;-1.5429,-3.6875,-5.0864;-3.3405,-1.2221,-2.0825;-3.3373,-2.1306,-4.3862; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499907/Gau-1838468.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499907/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF85 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 1.7277 1.3384 1.3386 1.3321 1.3337 1.4195 1.2085 1.365 1.3766 1.1505 1.4924 1.5203 1.5086 1.5104 1.5273 1.4754 1.0857 1.4709 1.0833 1.0867 1.0912 1.091 1.0911 1.0903 1.0911 1.3274 1.0844 1.4959 1.5068 1.4679 1.094 1.3921 1.3848 1.3863 1.0841 1.3895 1.0822 1.3922 1.3827 1.0815 1.0826 1.3862 1.3887 1.3884 1.0826 1.3873 1.0829 1.3877 1.0822 1.3893 1.0821 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 118.8138 120.4467 121.4209 116.789 121.7077 114.3181 112.5578 122.9213 115.6626 122.1919 111.6851 113.6526 124.4007 114.7811 123.7939 114.9977 111.1236 114.9554 109.1909 109.9935 107.4083 107.5589 107.4532 110.3808 112.0411 110.5827 107.9495 107.8383 107.9008 123.5565 118.473 117.9418 122.2772 113.6158 124.1056 122.5208 112.2592 125.2011 106.4808 110.4905 110.8706 111.252 110.1792 107.6029 106.5184 107.5094 111.4899 107.4527 111.1846 112.3931 119.4721 119.4802 120.9942 119.0399 120.1919 120.768 119.2336 120.2726 120.4938 123.217 116.246 120.4983 120.5504 119.9047 119.5402 119.6744 119.7387 120.5867 117.5588 121.3545 121.0031 119.3271 120.0024 120.6686 119.0624 120.7168 120.2192 120.3755 119.3866 120.2371 120.5961 119.2575 120.1446 119.6302 120.1977 120.1713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 -1 -2 178.9185 estimate D2E/DX2|estimate D2E/DX2 177.7863 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 2.9518 -176.6461 172.6523 -66.4111 52.7978 -24.8046 157.4511 128.3258 -54.9671 0.1521 -147.1278 144.4463 -2.8335 0.8976 143.7597 -139.8172 3.0448 -33.0678 87.6878 -154.6291 39.9429 160.6985 -81.6185 -178.7248 -57.9692 59.7138 -88.2367 32.1009 152.5155 -156.5557 -36.2181 84.1965 59.1273 179.4648 -60.1205 -0.432 -142.6671 139.0771 -3.1581 170.4607 -11.5313 97.1253 -84.8667 -41.6732 136.3348 -52.339 128.0716 20.165 -159.4244 163.6498 -15.9396 -2.7848 178.9198 179.1973 0.9018 59.9213 -58.7837 -179.2862 -121.6316 119.6634 -0.8392 63.0618 -114.303 -57.3857 125.2495 -176.6368 5.9983 -176.7406 3.4189 0.5833 -179.2572 177.5973 -2.3619 0.2737 -179.6856 -178.459 -0.807 1.3805 179.0325 -0.9218 179.8753 179.0374 -0.1655 177.9834 -1.8757 0.1735 -179.6856 0.7022 -179.4399 179.908 -0.2341 176.474 -3.02 -0.2452 -179.7393 -176.9969 2.558 -0.4029 179.152 0.7557 -179.5622 -179.7537 -0.0716 0.55 -179.9339 -179.0072 0.509 -0.6116 179.7182 179.7089 0.0387 -0.0485 179.6217 -179.5604 0.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3433.5949705780 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= 1.06D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 9.23D-07 NBFU= 801 Berny optimization. local minimum Step number 57 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00121 0.00226 0.00381 0.00585 0.00765 0.00975 0.01510 0.01748 0.01840 0.01941 0.02008 0.02074 0.02113 0.02188 0.02220 0.02238 0.02244 0.02247 0.02256 0.02261 0.02267 0.02270 0.02273 0.02286 0.02296 0.02324 0.02356 0.02389 0.02482 0.02618 0.03487 0.03573 0.03696 0.04197 0.05192 0.05472 0.05651 0.05874 0.05956 0.05999 0.07360 0.08566 0.09003 0.09415 0.10146 0.10550 0.11344 0.11981 0.12501 0.13809 0.15024 0.15497 0.15714 0.15817 0.15928 0.15990 0.15991 0.16000 0.16004 0.16011 0.16021 0.16032 0.16040 0.16050 0.16150 0.16209 0.16577 0.17221 0.18946 0.19979 0.21534 0.21760 0.21995 0.22054 0.22831 0.23092 0.23296 0.23689 0.24150 0.24427 0.24559 0.24725 0.24967 0.25119 0.25484 0.25979 0.26131 0.27104 0.28116 0.29851 0.30376 0.31445 0.31743 0.32200 0.33493 0.34047 0.34405 0.34667 0.34689 0.34696 0.34739 0.34784 0.34994 0.35188 0.35414 0.35588 0.35614 0.35686 0.35698 0.35731 0.35741 0.35749 0.35787 0.35812 0.35957 0.36046 0.36198 0.36844 0.40384 0.42157 0.43188 0.43274 0.43385 0.45717 0.46394 0.47547 0.47666 0.47801 0.47927 0.48364 0.48718 0.49551 0.50380 0.54681 0.56351 0.57899 0.59749 0.60356 0.76662 0.96355 1.06116 1.34425 1.75490 -1.22468919e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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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3.10369 -0.02901 0.00215 -3.13055 3.11381 -0.02610 -0.00439 3.13889 -0.01448 -3.13914 3.11819 -0.00647 -3.12593 0.00290 0.01408 -3.14027 0.00650 -3.12207 3.13121 0.00264 3.11802 -0.03294 0.00281 3.13503 -3.11856 0.03268 -0.00340 -3.13534 0.00192 3.13934 -3.13011 0.00730 -0.00074 -3.13594 3.13103 -0.00417 -0.00599 3.13508 3.13981 -0.00231 0.00539 -3.13568 3.14055 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001166 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.928629e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.755 1.3582 1.3584 1.3458 1.3499 1.4461 1.2184 1.385 1.402 1.1541 1.5019 1.5375 1.5161 1.5177 1.5468 1.4762 1.0851 1.4733 1.0824 1.0874 1.093 1.0936 1.0943 1.0925 1.0938 1.3311 1.0834 1.5001 1.5136 1.472 1.0916 1.3969 1.3908 1.3887 1.0812 1.3981 1.0833 1.3974 1.3895 1.0836 1.0834 1.3898 1.3911 1.3955 1.0834 1.394 1.0822 1.3954 1.0839 1.3956 1.0837 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 118.9639 117.7892 121.0032 116.7238 120.7076 114.7196 113.1282 122.971 115.9874 122.0923 111.1733 113.6924 124.0372 115.2365 123.9773 115.2099 110.9789 113.8257 109.3 109.5894 108.0938 107.8797 107.9838 109.7495 111.7958 110.3795 108.2801 108.1078 108.4278 124.5065 118.8282 116.661 122.4473 113.2906 124.2614 123.2505 113.1555 123.5388 106.2925 109.6552 109.8801 111.6019 111.2869 108.1151 106.0975 106.9657 112.3303 106.9317 111.937 112.1794 118.3372 120.6211 121.0031 119.1829 120.0638 120.7396 118.986 120.3283 120.6837 122.8235 116.5247 120.6517 120.7385 119.7858 119.4687 119.4205 119.2861 121.2892 119.0755 119.2492 121.6584 118.9253 119.5889 121.4836 118.9424 119.7024 121.3528 120.249 119.5593 120.1912 120.2667 119.54 120.1923 119.9572 120.0223 120.0205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 -1 178.942 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 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 -0.1595 -179.8534 170.0361 -69.1879 49.5132 -7.6208 172.285 95.5857 -85.8885 -0.7173 -148.8259 143.9305 -4.178 1.136 143.8859 -139.7923 2.9577 -35.4334 85.5217 -156.3234 37.2625 158.2176 -83.6275 178.7582 -60.2867 57.8682 -88.0348 32.1304 152.9097 -156.7755 -36.6103 84.169 59.3302 179.4955 -59.7252 0.4108 -142.1935 139.1353 -3.4691 173.0836 -7.7006 99.6414 -81.1428 -38.155 141.0608 -53.2651 127.0474 18.6856 -161.0019 162.6364 -17.0511 -3.3313 179.5577 177.4375 0.3265 57.1626 -62.0845 177.7009 -125.4649 115.288 -4.9266 55.2332 -122.5296 -64.2808 117.9564 174.8435 -2.9193 -176.726 1.9423 1.0278 179.6961 177.8254 -1.6648 0.1228 -179.3674 178.4084 -1.4937 -0.2507 179.8472 -0.8289 -179.8586 178.6595 -0.3703 -179.1028 0.1662 0.8053 -179.9257 0.3727 -178.8813 179.4055 0.1515 178.6499 -1.8874 0.1611 179.6237 -178.6808 1.8727 -0.1945 -179.641 0.1099 179.8708 -179.3422 0.4187 -0.043 -179.6765 179.394 -0.2395 -0.343 179.6269 179.8976 -0.1324 0.3091 -179.6609 179.9401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0643618997 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.6672,2.5114,3.3577;-1.5504,-.3006,3.9881;.533,-.2324,3.4815;-.8662,-1.1702,2.1404;1.135,1.5297,-.3837;2.009,3.5256,-.8455;.4157,-3.5515,-1.039;3.3948,1.0198,-2.877;-1.544,2.8345,-1.1031;-1.4163,2.6525,.3727;-.3133,3.3781,-.3952;-1.4613,1.6629,-2.05;-2.5085,3.8957,-1.5772;-1.2001,1.3359,1.0026;1.0475,2.8476,-.569;-.9035,1.1767,2.2865;2.4112,.9123,-.4534;-.6995,-.1395,2.9677;2.217,-.5199,-.0271;2.9474,.9933,-1.8174;1.4017,-1.3556,-.7852;2.8078,-.9689,1.142;1.1746,-2.6514,-.3481;2.5843,-2.2762,1.5566;1.7666,-3.116,.8231;-.5585,-3.1192,-1.9103;-.5424,-3.6342,-3.1971;-1.5632,-2.2532,-1.4989;-1.5506,-3.2804,-4.0838;-2.5568,-1.8975,-2.3994;-2.5558,-2.4079,-3.6915;-1.9974,3.3371,.9828;-.2999,4.4541,-.2697;-.7938,.8652,-1.7353;-2.455,1.2285,-2.1708;-1.1301,2.0006,-3.0332;-3.5101,3.4773,-1.6868;-2.5687,4.7337,-.8823;-2.2014,4.2868,-2.5484;-1.3195,.446,.3945;3.1223,1.4109,.2118;.9554,-.9943,-1.7047;3.4354,-.3077,1.725;3.0419,-2.6388,2.4669;1.5849,-4.1318,1.1504;.2463,-4.3114,-3.4993;-1.5788,-1.8644,-.4883;-1.5429,-3.6875,-5.0864;-3.3405,-1.2221,-2.0825;-3.3373,-2.1306,-4.3862; 0.000000 3.014061 0.000000 2.997398 2.145201 0.000000 3.882752 2.153690 2.153127 0.000000 4.267244 5.447347 4.290362 4.203040 0.000000 5.085029 7.118469 5.918139 6.263663 2.227278 0.000000 7.567191 6.301278 5.609401 4.174033 5.173536 7.256808 0.000000 7.589256 8.563199 7.084419 6.937373 3.403491 3.510975 5.757555 0.000000 4.557598 5.979014 5.893924 5.197803 3.065420 3.628752 6.680168 5.552639 0.000000 3.080814 4.670120 4.667707 4.247443 2.888170 3.738807 6.621055 6.030987 1.492400 0.000000 3.867885 5.854579 5.364777 5.236613 2.348203 2.370149 6.997480 5.046908 1.520286 1.527284 0.000000 5.531197 6.350002 6.178028 5.093223 3.087937 4.118695 5.633429 4.967857 1.508644 2.617398 2.645413 0.000000 5.446052 7.035571 7.202959 6.494726 4.505214 4.591241 8.018811 6.693962 1.510376 2.557412 2.546304 2.511069 0.000000 2.685601 3.422617 3.407148 2.772534 2.722451 4.302133 5.537637 6.021979 2.607221 1.475433 2.628789 3.081154 3.862577 0.000000 4.297928 6.117777 5.114461 5.210202 1.333697 1.208531 6.447345 3.765327 2.646057 2.644839 1.470902 3.145070 3.841894 3.131582 0.000000 1.727651 2.344346 2.340321 2.351720 3.377884 4.879546 5.929159 6.720313 3.827278 2.470619 3.519415 4.399265 4.989740 1.327381 3.840918 0.000000 5.153490 6.073887 4.507933 4.669686 1.419465 2.673068 4.924381 2.617821 4.445283 4.284903 3.675141 4.255486 5.862328 3.916723 2.370334 4.308655 0.000000 2.679670 1.338356 1.338627 1.332078 4.169323 5.942189 5.379465 7.229662 5.111614 3.878546 4.881751 5.385765 6.341216 2.507809 4.948031 1.495950 4.742001 0.000000 5.381842 5.510283 3.902418 3.824564 2.344961 4.132695 3.668675 3.446719 5.153105 4.839890 4.661769 4.731505 6.650587 4.022527 3.605713 4.238959 1.506789 4.197552 0.000000 6.492449 7.457091 5.950663 5.906672 2.372388 2.870187 5.260224 1.150496 4.906383 5.156635 4.282760 4.465322 6.184478 5.027044 2.933672 5.630765 1.467862 6.122117 2.455285 0.000000 6.033114 5.710767 4.496841 3.706378 2.925388 4.919288 2.420358 3.740423 5.131783 5.034584 5.049919 4.348395 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8.014903 7.463157 7.923838 7.365276 9.474560 6.125158 7.240020 5.906308 5.377977 4.799934 3.865676 6.098105 3.394493 3.411391 2.146524 2.160595 1.083390 3.954920 4.861991 4.711065 6.201485 6.083190 6.719792 8.268678 8.915398 6.339252 7.522541 8.028915 9.634981 10.033597 10.024247 5.461346 5.878154 4.289213 4.310839 2.485332 0.000000 8.994177 7.955643 7.295191 5.793600 5.905657 7.720445 2.621601 5.364689 6.985458 7.356889 7.537523 5.629928 8.141530 6.589640 7.011643 7.300328 5.648072 6.988475 4.841242 5.345092 3.595281 5.670237 3.343861 5.489672 4.446410 2.142912 1.083397 3.401276 2.168039 3.878523 3.410613 8.369995 8.587993 4.820521 5.551250 5.793117 8.120249 9.084755 8.292468 5.554472 6.655245 3.238809 6.674226 6.403654 4.735341 0.000000 5.792302 4.213300 4.566412 2.424632 4.909857 7.070331 2.627874 6.836577 5.104834 4.792056 5.796066 4.386611 6.224051 3.648698 5.930967 4.068796 5.487742 3.643894 4.668723 6.147338 3.538570 5.388926 3.215715 5.178506 4.188448 2.144334 3.400760 1.082216 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6.808908 4.962222 2.491501 4.297903 0.000000 8.801034 8.187832 8.428660 6.487869 6.563481 8.056102 5.256282 7.072451 5.526271 6.328216 6.819792 4.202894 5.965325 6.130042 7.124803 7.224519 7.211265 7.485026 7.007406 7.014598 5.798844 8.209263 6.042220 8.369099 7.400379 3.854468 3.401394 3.400316 2.152952 2.153137 1.083805 7.064769 7.697202 4.262387 3.391386 4.312386 5.444792 6.997324 6.083793 5.231365 8.281558 4.870630 9.138244 9.399937 7.802341 4.308542 4.305250 2.482787 2.482904 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:-3.8193,-1.3762,-1.0219;-1.6766,-3.0391,-2.4186;-1.3842,-3.1281,-.2693;.0252,-2.0368,-1.5118;-.9247,.7342,1.4929;-2.3272,1.9171,2.7989;3.2879,-1.3664,-.4256;1.1334,2.0188,3.8831;-1.7243,2.7434,-.702;-2.3567,1.4019,-.9398;-2.5343,2.094,.432;-.2192,2.8889,-.5932;-2.3932,3.9387,-1.3557;-1.573,.1608,-1.0965;-1.9441,1.5975,1.6873;-2.1001,-1.0588,-1.1767;-.2574,.1679,2.6441;-1.283,-2.3055,-1.3455;.6457,-.9259,2.116;.5092,1.2161,3.3373;1.5757,-.598,1.1266;.517,-2.2332,2.5733;2.3657,-1.6011,.5807;1.3381,-3.2252,2.0289;2.2581,-2.9186,1.0338;3.3032,-.0942,-1.0145;4.2025,.8562,-.546;2.4408,.1755,-2.0722;4.2346,2.1122,-1.1534;2.4808,1.4337,-2.6712;3.3734,2.4033,-2.212;-3.2835,1.4065,-1.5041;-3.5112,2.526,.6074;.2695,2.0479,-.107;.2067,2.9967,-1.594;.0218,3.7916,-.0247;-1.9935,4.0801,-2.3646;-3.4751,3.8072,-1.431;-2.1945,4.8479,-.7808;-.4939,.2295,-1.1647;-.9958,-.2305,3.3425;1.6595,.4223,.7789;-.2149,-2.4771,3.3337;1.2472,-4.2484,2.374;2.8862,-3.6835,.5931;4.8546,.6122,.284;1.7491,-.5861,-2.4077;4.9305,2.8619,-.7948;1.8095,1.656,-3.4925;3.3973,3.382,-2.6771; 0.1528954 0.1307691 0.1165905 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= 827 827 827 827 827 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= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.44D-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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 -2.21088811e-01 4.82953435e-01 -2.39638608e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 0.002404553 0.011677157 0.008615747 -0.011015499 -0.004017838 0.012836661 0.014864069 -0.003024205 0.006259442 -0.002032559 -0.010321616 -0.009480168 -0.010900409 -0.006278112 0.003090791 0.013518730 0.010721295 -0.003291132 0.001755263 -0.012783021 0.001523946 0.002730243 0.000146773 -0.007777283 -0.004306691 -0.001395282 -0.004873881 -0.006400758 -0.002602765 0.005829316 0.007326090 0.007008369 0.000119178 0.000809290 -0.004340448 -0.002288369 -0.002451542 0.003543811 -0.000765039 -0.002609387 -0.002628918 -0.003189131 -0.011794565 0.004028889 0.001646111 -0.001441049 -0.003489454 -0.005039780 0.010905649 -0.005088598 -0.000670579 -0.001558170 0.010240398 -0.009200725 0.000309237 0.000683701 0.000072340 0.000269561 0.000009153 0.003494348 -0.001699028 0.001853357 -0.005114416 0.003957634 0.002178004 0.003279874 0.003882074 0.005051129 0.005191502 0.002116466 -0.001405930 0.003867189 0.000201990 -0.004696718 0.002201620 -0.004956158 0.002958489 -0.005696596 0.003138596 -0.003681054 -0.001969370 -0.001717670 0.002070910 0.005054219 0.000235128 -0.001719437 -0.004834920 -0.003599861 0.003191179 0.001748014 -0.003880734 0.001464081 -0.003015052 0.000419172 -0.000219418 0.000434482 0.001336371 -0.000594167 -0.000313509 0.001662778 0.000246154 0.001801755 -0.001706015 -0.000521621 0.000097183 0.000782482 0.001065282 -0.001483250 -0.001792393 -0.001448595 -0.000040132 0.000113333 0.000950784 0.001457974 0.000855981 0.000336064 -0.001921244 0.001606615 -0.000573486 0.001176272 -0.001679811 0.001483976 -0.000709592 -0.000348309 -0.000440507 0.000977278 0.000229983 0.000809666 0.000565430 0.000502796 -0.000436538 0.001368281 -0.001070690 -0.000748381 -0.000874782 0.001163930 -0.000168822 0.001082613 0.001769837 -0.000072068 0.000701285 0.000016022 -0.000401621 -0.001357774 -0.000861055 0.000896411 0.000360190 -0.001061523 0.000483588 -0.000946317 0.014864069 0.004463104 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.49171978471 -1928.49172273134 -0.000002946631 -1928.49172273897 -0.000000007626 -1928.49172275626 -0.000000017289 -1928.49172275764 -0.000000001377 -1928.49172275831 -0.000000000671 -1928.49172275837 -0.000000000066 -1928.49172275813 0.000000000241 -1928.49172276 8 1.921687569339e+03 -1.144598268660e+04 4.136372749177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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) PT900403.300S 2024-10-10T18:27:44.000 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 0.349627 -0.066931 -0.037162 -0.078038 0.207705 -0.327192 0.005672 -0.351516 -0.055406 0.047827 -0.254469 -0.931677 -0.161799 -0.197435 -0.040815 -0.205438 0.253619 0.102082 0.879226 -0.208435 0.614273 -0.338390 -1.379557 -0.143951 -0.388618 -0.607655 -0.104774 0.360044 -0.183577 0.026938 -0.235450 0.211501 0.210516 0.149477 0.173580 0.173123 0.170431 0.163190 0.170277 0.212518 0.260116 0.211326 0.163419 0.170937 0.168731 0.164925 0.180150 0.168332 0.166747 0.161977 -0.00000 -101.57352 -24.72977 -24.72450 -24.72363 -19.19280 -19.17191 -19.13259 -14.33592 -10.44834 -10.32656 -10.29135 -10.25697 -10.24940 -10.23983 -10.23560 -10.21299 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0.85632 0.86024 0.86964 0.87232 0.87974 0.88078 0.89150 0.89275 0.89762 0.90353 0.91362 0.91736 0.92011 0.92143 0.92915 0.94021 0.94502 0.95712 0.95899 0.96990 0.96997 0.97856 0.98517 0.99328 0.99494 1.00090 1.01052 1.02000 1.02519 1.02969 1.03467 1.04109 1.04596 1.05115 1.06288 1.06617 1.07331 1.07625 1.08075 1.08770 1.09438 1.10574 1.10958 1.11554 1.12285 1.13362 1.14603 1.14769 1.15770 1.16846 1.17779 1.18518 1.18908 1.19682 1.20908 1.21393 1.21765 1.23326 1.23908 1.25683 1.25944 1.26943 1.27834 1.29049 1.30434 1.31366 1.31643 1.32462 1.33783 1.34992 1.36960 1.37292 1.37887 1.38491 1.38831 1.39662 1.40857 1.41576 1.43056 1.43359 1.44517 1.44735 1.45372 1.46659 1.47512 1.47810 1.48300 1.48996 1.49301 1.49883 1.51266 1.51759 1.52246 1.52282 1.52866 1.53444 1.54059 1.54547 1.55007 1.55366 1.56004 1.56902 1.57257 1.57573 1.58080 1.58490 1.58869 1.59201 1.60357 1.60453 1.61053 1.61736 1.62299 1.62324 1.63993 1.65089 1.65478 1.65915 1.66245 1.66914 1.67562 1.68268 1.68348 1.68621 1.69370 1.69991 1.70758 1.71515 1.71691 1.72897 1.73488 1.73730 1.75174 1.76040 1.76166 1.76489 1.77085 1.78125 1.79070 1.79628 1.80023 1.81047 1.81533 1.82549 1.83069 1.84063 1.84629 1.85453 1.85975 1.87696 1.87722 1.88826 1.89425 1.89908 1.90629 1.90985 1.92631 1.92737 1.93084 1.93700 1.94229 1.94636 1.95787 1.96560 1.96866 1.97864 1.98368 1.98920 1.99935 2.00195 2.00815 2.01446 2.02255 2.02544 2.03422 2.04037 2.04573 2.05129 2.05746 2.06677 2.07998 2.08564 2.08872 2.10173 2.10589 2.11294 2.11599 2.11917 2.12598 2.13260 2.14747 2.15332 2.16879 2.18551 2.19731 2.20020 2.21893 2.23388 2.23752 2.24619 2.26552 2.27335 2.29055 2.29939 2.30717 2.32565 2.33737 2.34196 2.35617 2.36515 2.39201 2.41461 2.41981 2.42721 2.43430 2.44703 2.45335 2.46432 2.47503 2.48528 2.48926 2.49853 2.51003 2.51665 2.53001 2.53686 2.55795 2.56541 2.58095 2.58884 2.61754 2.62261 2.63180 2.65375 2.65833 2.66437 2.67061 2.68067 2.69269 2.71659 2.71993 2.72974 2.73937 2.74613 2.75315 2.75533 2.76819 2.77112 2.77415 2.78205 2.78339 2.79024 2.79128 2.79893 2.80487 2.81094 2.81476 2.82188 2.82234 2.82820 2.83498 2.84512 2.84704 2.85473 2.85739 2.87539 2.88665 2.89226 2.89632 2.90240 2.90543 2.91164 2.92598 2.93408 2.94027 2.94111 2.95363 2.96142 2.97102 2.98144 2.98244 2.98493 3.00062 3.01599 3.03529 3.03721 3.04868 3.07367 3.07970 3.09530 3.11085 3.11784 3.12438 3.13249 3.14502 3.14860 3.16453 3.16593 3.18470 3.19300 3.20304 3.22453 3.23764 3.25506 3.26862 3.29493 3.32970 3.33606 3.34858 3.35525 3.38077 3.38443 3.40853 3.43380 3.44551 3.44970 3.53522 3.54568 3.55270 3.56396 3.58394 3.60577 3.63632 3.64104 3.66946 3.67838 3.69757 3.70574 3.71733 3.73952 3.74010 3.74407 3.76452 3.77253 3.78453 3.80003 3.81184 3.83208 3.85268 3.86702 3.89039 3.90243 3.92037 3.95468 3.99373 4.00736 4.01478 4.02525 4.03606 4.03780 4.09950 4.10215 4.11274 4.13837 4.15477 4.15817 4.16192 4.17619 4.18382 4.19477 4.19865 4.26085 4.31425 4.37676 4.55660 4.57841 4.65510 4.70936 4.84019 4.85652 4.92290 4.96677 5.10332 5.14300 5.17059 5.23530 5.45075 5.47104 5.65191 5.87693 5.88568 6.33115 6.37922 6.38937 6.41346 6.43604 6.47194 6.50196 6.73124 6.81795 9.81875 23.52041 23.61806 23.64542 23.68071 23.79532 23.81128 23.87866 23.88448 23.94986 23.95828 23.96764 23.97976 23.99089 24.00662 24.02919 24.07787 24.08244 24.09379 24.10084 24.18450 24.19699 24.22436 24.34638 25.92953 26.21921 26.73719 35.86978 49.94340 49.99003 50.01287 66.75917 66.78304 66.83211 215.81930 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 0.444258 -0.075966 -0.038039 -0.052674 0.167761 -0.328229 -0.093112 -0.325149 -0.158443 -0.030763 -0.212568 -0.799543 -0.165078 -0.078338 -0.066299 -0.091157 0.273728 -0.122364 0.588885 -0.365001 -0.084980 -0.503284 -0.509002 -0.050928 -0.016110 -0.259235 -0.173275 0.107768 -0.155366 -0.098982 -0.208578 0.212005 0.212589 0.136808 0.180710 0.171992 0.170342 0.163786 0.173042 0.209902 0.260335 0.232713 0.162953 0.172804 0.166919 0.166455 0.181990 0.169973 0.170297 0.164446 -0.00000 -3.52311226e-01 6.75089852e-01 -2.09501167e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8955 1.7159 -5.3250 5.6658 -191.2977 -184.4917 -205.7627 -3.8386 2.1442 -36.6742 2.5530 9.3590 -11.9120 -3.8386 2.1442 -36.6742 -54.6058 -43.6646 -122.2916 10.4049 30.0948 -23.5851 -30.9422 -91.6531 -46.4254 9.5053 -6256.4495 -4649.5576 -4177.8573 138.0507 189.4243 -54.3357 -207.8428 -62.1038 -337.6069 -1783.2558 -1906.2027 -1578.3116 -105.1925 -21.3295 25.2288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1928.4917228 7.636E-9 1.979E-6 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0.000001425 -0.000000869 0.000000032 0.000000000 -0.000002236 0.000002176 0.000000329 0.000003628 -0.000001575 0.000002700 -0.000007607 0.000003659 -0.000002478 -0.000000527 0.000005919 -0.000002281 0.000001562 -0.000000485 0.000000993 -0.000005912 -0.000002753 0.000002249 0.000003613 0.000000055 0.000000324 0.000000556 -0.000000125 -0.000000214 0.000001523 -0.000000978 0.000000511 0.000000218 -0.000000616 0.000000677 0.000000052 0.000000183 0.000000439 0.000001422 -0.000000901 -0.000000175 0.000002087 -0.000000671 -0.000000020 0.000000890 -0.000001551 -0.000000229 0.000001258 -0.000000027 -0.000000849 0.000000044 -0.000000335 -0.000000170 0.000000715 0.000002005 0.000001960 -0.000000896 -0.000000214 0.000000290 -0.000000072 0.000000552 -0.000000562 -0.000001375 0.000001547 -0.000000243 -0.000001630 0.000001038 0.000000767 -0.000000737 -0.000000193 -0.000000134 -0.000000319 0.000000161 0.000001808 -0.000000876 0.000000647 -0.000000410 0.000000008 0.000000841 0.000000206 -0.000000910 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:-.9166,2.3139,3.3396;-1.6705,-.6086,3.7844;.4422,-.4642,3.3063;-.9383,-1.3328,1.8707;1.1581,1.4863,-.4243;2.0037,3.5267,-.8641;.1658,-3.4937,-.6564;3.2693,.9089,-3.0336;-1.5385,2.7396,-1.2313;-1.461,2.5324,.2542;-.3352,3.3122,-.4646;-1.3637,1.5796,-2.1918;-2.5292,3.7781,-1.7248;-1.23,1.2108,.87;1.0454,2.8187,-.6093;-1.0252,1.01,2.1699;2.4624,.8718,-.5351;-.8019,-.3447,2.7742;2.3061,-.5491,-.0372;2.9097,.9086,-1.937;1.3348,-1.3573,-.6329;3.0797,-1.0188,1.0188;1.1294,-2.6408,-.1443;2.875,-2.3223,1.4812;1.9031,-3.1343,.9094;-.7335,-2.9738,-1.598;-.4673,-3.1431,-2.9514;-1.8841,-2.3294,-1.1552;-1.3788,-2.6493,-3.8856;-2.7876,-1.8393,-2.0969;-2.5359,-1.9951,-3.4608;-2.0719,3.1945,.8591;-.35,4.3844,-.3167;-.6402,.8391,-1.8592;-2.3245,1.0772,-2.3301;-1.0361,1.9556,-3.1651;-3.5084,3.3132,-1.8749;-2.6449,4.5988,-1.013;-2.2001,4.1941,-2.6815;-1.236,.3315,.2373;3.1858,1.4252,.0667;.7386,-.9749,-1.4498;3.8228,-.3792,1.4794;3.4689,-2.7008,2.3047;1.7248,-4.1394,1.2724;.4423,-3.6449,-3.259;-2.0569,-2.2098,-.0936;-1.1804,-2.7739,-4.9439;-3.6845,-1.331,-1.7628;-3.2384,-1.6077,-4.1896; Gaussian 16 GINC-HAMILTON27 APULGAR Optimization CONF85 water 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:-.9166,2.3139,3.3396;-1.6705,-.6086,3.7844;.4422,-.4642,3.3063;-.9383,-1.3328,1.8707;1.1581,1.4863,-.4243;2.0037,3.5267,-.8641;.1658,-3.4937,-.6564;3.2693,.9089,-3.0336;-1.5385,2.7396,-1.2313;-1.461,2.5324,.2542;-.3352,3.3122,-.4646;-1.3637,1.5796,-2.1918;-2.5292,3.7781,-1.7248;-1.23,1.2108,.87;1.0454,2.8187,-.6093;-1.0252,1.01,2.1699;2.4624,.8718,-.5351;-.8019,-.3447,2.7742;2.3061,-.5491,-.0372;2.9097,.9086,-1.937;1.3348,-1.3573,-.6329;3.0797,-1.0188,1.0188;1.1294,-2.6408,-.1443;2.875,-2.3223,1.4812;1.9031,-3.1343,.9094;-.7335,-2.9738,-1.598;-.4673,-3.1431,-2.9514;-1.8841,-2.3294,-1.1552;-1.3788,-2.6493,-3.8856;-2.7876,-1.8393,-2.0969;-2.5359,-1.9951,-3.4608;-2.0719,3.1945,.8591;-.35,4.3844,-.3167;-.6402,.8391,-1.8592;-2.3245,1.0772,-2.3301;-1.0361,1.9556,-3.1651;-3.5084,3.3132,-1.8749;-2.6449,4.5988,-1.013;-2.2001,4.1941,-2.6815;-1.236,.3315,.2373;3.1858,1.4252,.0667;.7386,-.9749,-1.4498;3.8228,-.3792,1.4794;3.4689,-2.7008,2.3047;1.7248,-4.1394,1.2724;.4423,-3.6449,-3.259;-2.0569,-2.2098,-.0936;-1.1804,-2.7739,-4.9439;-3.6845,-1.331,-1.7628;-3.2384,-1.6077,-4.1896; Optimization CONF85 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 1.755 1.3582 1.3584 1.3458 1.3499 1.4461 1.2184 1.385 1.402 1.1541 1.5019 1.5375 1.5161 1.5177 1.5468 1.4762 1.0851 1.4733 1.0824 1.0874 1.093 1.0936 1.0943 1.0925 1.0938 1.3311 1.0834 1.5001 1.5136 1.472 1.0916 1.3969 1.3908 1.3887 1.0812 1.3981 1.0833 1.3974 1.3895 1.0836 1.0834 1.3898 1.3911 1.3955 1.0834 1.394 1.0822 1.3954 1.0839 1.3956 1.0837 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 50 118.9639 117.7892 121.0032 116.7238 120.7076 114.7196 113.1282 122.971 115.9874 122.0923 111.1733 113.6924 124.0372 115.2365 123.9773 115.2099 110.9789 113.8257 109.3 109.5894 108.0938 107.8797 107.9838 109.7495 111.7958 110.3795 108.2801 108.1078 108.4278 124.5065 118.8282 116.661 122.4473 113.2906 124.2614 123.2505 113.1555 123.5388 106.2925 109.6552 109.8801 111.6019 111.2869 108.1151 106.0975 106.9657 112.3303 106.9317 111.937 112.1794 118.3372 120.6211 121.0031 119.1829 120.0638 120.7396 118.986 120.3283 120.6837 122.8235 116.5247 120.6517 120.7385 119.7858 119.4687 119.4205 119.2861 121.2892 119.0755 119.2492 121.6584 118.9253 119.5889 121.4836 118.9424 119.7024 121.3528 120.249 119.5593 120.1912 120.2667 119.54 120.1923 119.9572 120.0223 120.0205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 -1 -2 178.942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8517 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 -0.1595 -179.8534 170.0361 -69.1879 49.5132 -7.6208 172.285 95.5857 -85.8885 -0.7173 -148.8259 143.9305 -4.178 1.136 143.8859 -139.7923 2.9577 -35.4334 85.5217 -156.3234 37.2625 158.2176 -83.6275 178.7582 -60.2867 57.8682 -88.0348 32.1304 152.9097 -156.7755 -36.6103 84.169 59.3302 179.4955 -59.7252 0.4108 -142.1935 139.1353 -3.4691 173.0836 -7.7006 99.6414 -81.1428 -38.155 141.0608 -53.2651 127.0474 18.6856 -161.0019 162.6364 -17.0511 -3.3313 179.5577 177.4375 0.3265 57.1626 -62.0845 177.7009 -125.4649 115.288 -4.9266 55.2332 -122.5296 -64.2808 117.9564 174.8435 -2.9193 -176.726 1.9423 1.0278 179.6961 177.8254 -1.6648 0.1228 -179.3674 178.4084 -1.4937 -0.2507 179.8472 -0.8289 -179.8586 178.6595 -0.3703 -179.1028 0.1662 0.8053 -179.9257 0.3727 -178.8813 179.4055 0.1515 178.6499 -1.8874 0.1611 179.6237 -178.6808 1.8727 -0.1945 -179.641 0.1099 179.8708 -179.3422 0.4187 -0.043 -179.6765 179.394 -0.2395 -0.343 179.6269 179.8976 -0.1324 0.3091 -179.6609 179.9401 -0.0298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00103 0.00130 0.00165 0.00208 0.00263 0.00487 0.00648 0.01266 0.01505 0.01622 0.01726 0.01738 0.01761 0.01810 0.01831 0.01867 0.01927 0.02049 0.02116 0.02173 0.02259 0.02272 0.02328 0.02405 0.02479 0.02581 0.02644 0.02723 0.02904 0.02941 0.02975 0.03053 0.03123 0.03290 0.03636 0.04288 0.04428 0.04493 0.04560 0.04662 0.05574 0.06112 0.06214 0.06810 0.07538 0.08387 0.09216 0.10109 0.10555 0.10743 0.10857 0.10985 0.11126 0.11431 0.11581 0.11911 0.12022 0.12090 0.12099 0.12175 0.12264 0.12409 0.12449 0.12647 0.13826 0.14377 0.14700 0.14971 0.15773 0.15887 0.16901 0.17530 0.17762 0.17983 0.18092 0.18349 0.19032 0.19340 0.19457 0.19865 0.20730 0.20883 0.21530 0.21905 0.22056 0.22693 0.23506 0.24017 0.24347 0.25002 0.25752 0.26234 0.27664 0.28799 0.28832 0.29280 0.30003 0.31759 0.31786 0.32102 0.32502 0.33066 0.33203 0.33402 0.33554 0.33632 0.33857 0.34175 0.34367 0.35115 0.35216 0.35533 0.35625 0.35661 0.35705 0.35819 0.35889 0.35921 0.36021 0.36026 0.36103 0.36209 0.36604 0.36857 0.38155 0.39472 0.40744 0.40992 0.42816 0.43800 0.44132 0.46114 0.46304 0.46471 0.47267 0.50048 0.50296 0.51066 0.61468 0.68676 0.77823 0.79104 1.20758 1.28733 Angle between quadratic step and forces= 80.10 degrees. 1 2 0.00016906 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 3.31647 2.56662 2.56699 2.54325 2.55103 2.73268 2.30242 2.61726 2.64938 2.18090 2.83826 2.90540 2.86504 2.86810 2.92298 2.78953 2.05052 2.78404 2.04545 2.05491 2.06545 2.06656 2.06801 2.06445 2.06706 2.51550 2.04726 2.83474 2.86031 2.78172 2.06287 2.63983 2.62828 2.62418 2.04319 2.64204 2.04718 2.64069 2.62581 2.04774 2.04731 2.62625 2.62875 2.63714 2.04732 2.63432 2.04509 2.63696 2.04836 2.63738 2.04799 2.04809 2.07631 2.05581 2.11190 2.03721 2.10674 2.00223 1.97446 2.14625 2.02436 2.13091 1.94034 1.98431 2.16486 2.01126 2.16381 2.01079 1.93695 1.98663 1.90765 1.91270 1.88659 1.88286 1.88467 1.91549 1.95121 1.92649 1.88984 1.88684 1.89242 2.17305 2.07394 2.03612 2.13711 1.97729 2.16877 2.15113 1.97494 2.15616 1.85515 1.91384 1.91777 1.94782 1.94232 1.88696 1.85175 1.86690 1.96053 1.86631 1.95367 1.95790 2.06537 2.10524 2.11190 2.08013 2.09551 2.10730 2.07670 2.10012 2.10633 2.14367 2.03374 2.10577 2.10728 2.09066 2.08512 2.08428 2.08194 2.11690 2.07826 2.08129 2.12334 2.07564 2.08722 2.12029 2.07594 2.08920 2.11801 2.09874 2.08670 2.09773 2.09905 2.08637 2.09775 2.09365 2.09478 2.09475 3.12313 3.12155 -0.00278 -3.13903 2.96769 -1.20756 0.86417 -0.13301 3.00694 1.66828 -1.49904 -0.01252 -2.59750 2.51206 -0.07292 0.01983 2.51128 -2.43984 0.05162 -0.61843 1.49263 -2.72836 0.65035 2.76142 -1.45957 3.11992 -1.05220 1.00999 -1.53650 0.56078 2.66878 -2.73625 -0.63897 1.46903 1.03551 3.13279 -1.04240 0.00717 -2.48175 2.42837 -0.06055 3.02088 -0.13440 1.73907 -1.41621 -0.66593 2.46197 -0.92965 2.21740 0.32612 -2.81001 2.83854 -0.29760 -0.05814 3.13387 3.09687 0.00570 0.99768 -1.08358 3.10147 -2.18978 2.01216 -0.08599 0.96400 -2.13854 -1.12191 2.05873 3.05159 -0.05095 -3.08445 0.03390 0.01794 3.13629 3.10364 -0.02906 0.00214 -3.13055 3.11381 -0.02607 -0.00438 3.13893 -0.01447 -3.13913 3.11820 -0.00646 -3.12593 0.00290 0.01405 -3.14030 0.00650 -3.12207 3.13122 0.00264 3.11803 -0.03294 0.00281 3.13503 -3.11857 0.03268 -0.00339 -3.13533 0.00192 3.13934 -3.13011 0.00731 -0.00075 -3.13595 3.13102 -0.00418 -0.00599 3.13508 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0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00012 0.00014 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00000 -0.00000 -0.00004 0.00000 -0.00003 -0.00008 -0.00006 -0.00006 -0.00004 0.00028 0.00028 0.00028 0.00030 0.00030 0.00030 0.00029 0.00029 0.00029 0.00026 0.00026 0.00026 0.00027 0.00026 0.00027 0.00028 0.00028 0.00028 0.00004 0.00005 0.00001 0.00002 0.00008 0.00009 0.00006 0.00007 0.00011 0.00011 0.00006 0.00008 0.00004 0.00006 0.00004 0.00006 0.00000 0.00009 -0.00001 0.00008 -0.00013 -0.00013 -0.00012 -0.00021 -0.00022 -0.00020 -0.00013 -0.00015 -0.00015 -0.00017 -0.00013 -0.00015 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00012 0.00014 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00000 -0.00000 -0.00004 0.00000 -0.00003 -0.00008 -0.00006 -0.00006 -0.00004 0.00028 0.00028 0.00028 0.00030 0.00030 0.00030 0.00029 0.00029 0.00029 0.00026 0.00026 0.00026 0.00027 0.00026 0.00027 0.00028 0.00028 0.00028 0.00004 0.00005 0.00001 0.00002 0.00008 0.00009 0.00006 0.00007 0.00011 0.00011 0.00006 0.00008 0.00004 0.00006 0.00004 0.00006 0.00000 0.00009 -0.00001 0.00008 -0.00013 -0.00013 -0.00012 -0.00021 -0.00022 -0.00020 -0.00013 -0.00015 -0.00015 -0.00017 -0.00013 -0.00015 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 3.31647 2.56661 2.56700 2.54325 2.55105 2.73268 2.30242 2.61726 2.64937 2.18090 2.83825 2.90541 2.86504 2.86809 2.92299 2.78952 2.05052 2.78404 2.04545 2.05491 2.06545 2.06656 2.06801 2.06445 2.06706 2.51549 2.04726 2.83473 2.86031 2.78172 2.06287 2.63982 2.62828 2.62417 2.04319 2.64203 2.04718 2.64068 2.62581 2.04774 2.04731 2.62627 2.62875 2.63712 2.04732 2.63433 2.04510 2.63697 2.04835 2.63737 2.04799 2.04809 2.07631 2.05581 2.11194 2.03718 2.10674 2.00224 1.97445 2.14628 2.02434 2.13091 1.94032 1.98431 2.16485 2.01127 2.16380 2.01080 1.93694 1.98664 1.90764 1.91270 1.88660 1.88285 1.88468 1.91548 1.95121 1.92649 1.88984 1.88684 1.89242 2.17306 2.07394 2.03611 2.13710 1.97730 2.16877 2.15113 1.97494 2.15614 1.85516 1.91387 1.91777 1.94781 1.94231 1.88696 1.85175 1.86690 1.96055 1.86631 1.95366 1.95790 2.06538 2.10523 2.11190 2.08013 2.09549 2.10732 2.07670 2.10012 2.10633 2.14367 2.03374 2.10577 2.10728 2.09066 2.08512 2.08428 2.08194 2.11689 2.07826 2.08129 2.12334 2.07564 2.08721 2.12030 2.07594 2.08921 2.11800 2.09874 2.08671 2.09772 2.09905 2.08636 2.09776 2.09365 2.09478 2.09476 3.12312 3.12155 -0.00266 -3.13889 2.96768 -1.20757 0.86417 -0.13304 3.00691 1.66829 -1.49904 -0.01252 -2.59754 2.51206 -0.07295 0.01975 2.51123 -2.43990 0.05158 -0.61815 1.49292 -2.72808 0.65066 2.76172 -1.45927 3.12021 -1.05191 1.01028 -1.53623 0.56104 2.66904 -2.73598 -0.63871 1.46929 1.03579 3.13307 -1.04212 0.00721 -2.48169 2.42838 -0.06052 3.02096 -0.13431 1.73913 -1.41614 -0.66583 2.46209 -0.92959 2.21748 0.32616 -2.80995 2.83858 -0.29754 -0.05814 3.13397 3.09686 0.00578 0.99755 -1.08371 3.10135 -2.18999 2.01194 -0.08618 0.96387 -2.13869 -1.12206 2.05856 3.05147 -0.05110 -3.08446 0.03391 0.01795 3.13632 3.10367 -0.02902 0.00215 -3.13054 3.11378 -0.02610 -0.00442 3.13888 -0.01448 -3.13914 3.11818 -0.00648 -3.12591 0.00292 0.01408 -3.14027 0.00650 -3.12207 3.13122 0.00264 3.11802 -0.03294 0.00281 3.13503 -3.11857 0.03269 -0.00339 -3.13532 0.00192 3.13934 -3.13012 0.00730 -0.00075 -3.13594 3.13101 -0.00418 -0.00598 3.13508 3.13981 -0.00231 0.00539 -3.13568 3.14054 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000830 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.854512e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.755 1.3582 1.3584 1.3458 1.3499 1.4461 1.2184 1.385 1.402 1.1541 1.5019 1.5375 1.5161 1.5177 1.5468 1.4762 1.0851 1.4733 1.0824 1.0874 1.093 1.0936 1.0943 1.0925 1.0938 1.3311 1.0834 1.5001 1.5136 1.472 1.0916 1.3969 1.3908 1.3887 1.0812 1.3981 1.0833 1.3974 1.3895 1.0836 1.0834 1.3898 1.3911 1.3955 1.0834 1.394 1.0822 1.3954 1.0839 1.3956 1.0837 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 118.9639 117.7892 121.0032 116.7238 120.7076 114.7196 113.1282 122.971 115.9874 122.0923 111.1733 113.6924 124.0372 115.2365 123.9773 115.2099 110.9789 113.8257 109.3 109.5894 108.0938 107.8797 107.9838 109.7495 111.7958 110.3795 108.2801 108.1078 108.4278 124.5065 118.8282 116.661 122.4473 113.2906 124.2614 123.2505 113.1555 123.5388 106.2925 109.6552 109.8801 111.6019 111.2869 108.1151 106.0975 106.9657 112.3303 106.9317 111.937 112.1794 118.3372 120.6211 121.0031 119.1829 120.0638 120.7396 118.986 120.3283 120.6837 122.8235 116.5247 120.6517 120.7385 119.7858 119.4687 119.4205 119.2861 121.2892 119.0755 119.2492 121.6584 118.9253 119.5889 121.4836 118.9424 119.7024 121.3528 120.249 119.5593 120.1912 120.2667 119.54 120.1923 119.9572 120.0223 120.0205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 -1 178.942 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 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 -0.1595 -179.8534 170.0361 -69.1879 49.5132 -7.6208 172.285 95.5857 -85.8885 -0.7173 -148.8259 143.9305 -4.178 1.136 143.8859 -139.7923 2.9577 -35.4334 85.5217 -156.3234 37.2625 158.2176 -83.6275 178.7582 -60.2867 57.8682 -88.0348 32.1304 152.9097 -156.7755 -36.6103 84.169 59.3302 179.4955 -59.7252 0.4108 -142.1935 139.1353 -3.4691 173.0836 -7.7006 99.6414 -81.1428 -38.155 141.0608 -53.2651 127.0474 18.6856 -161.0019 162.6364 -17.0511 -3.3313 179.5577 177.4375 0.3265 57.1626 -62.0845 177.7009 -125.4649 115.288 -4.9266 55.2332 -122.5296 -64.2808 117.9564 174.8435 -2.9193 -176.726 1.9423 1.0278 179.6961 177.8254 -1.6648 0.1228 -179.3674 178.4084 -1.4937 -0.2507 179.8472 -0.8289 -179.8586 178.6595 -0.3703 -179.1028 0.1662 0.8053 -179.9257 0.3727 -178.8813 179.4055 0.1515 178.6499 -1.8874 0.1611 179.6237 -178.6808 1.8727 -0.1945 -179.641 0.1099 179.8708 -179.3422 0.4187 -0.043 -179.6765 179.394 -0.2395 -0.343 179.6269 179.8976 -0.1324 0.3091 -179.6609 179.9401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3459.4787050794 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 -0.0665890549 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.050785 0.000000 3.092753 2.170957 0.000000 3.931433 2.173180 2.172861 0.000000 4.376803 5.486612 4.270137 4.196316 0.000000 5.260247 7.225593 5.979740 6.304675 2.252053 0.000000 7.132184 5.605037 4.995751 3.503581 5.083222 7.259999 0.000000 7.753316 8.555128 7.076184 6.839719 3.405738 3.627860 5.887827 0.000000 4.632678 6.032059 5.897252 5.154299 3.081229 3.647181 6.487637 5.451117 0.000000 3.140678 4.729895 4.681542 4.222001 2.900813 3.774118 6.307893 5.985123 1.501944 0.000000 3.975794 5.933829 5.393071 5.233850 2.359143 2.382434 6.827047 5.036644 1.537471 1.546775 0.000000 5.597841 6.371630 6.137402 5.016646 3.081010 4.110219 5.516852 4.756423 1.516115 2.626835 2.653881 0.000000 5.513006 7.094562 7.220713 6.448233 4.532124 4.620755 7.828422 6.600572 1.517731 2.570899 2.572728 2.531752 0.000000 2.722830 3.463838 3.396657 2.748862 2.730212 4.339009 5.139164 5.964311 2.616873 1.476154 2.645315 3.086863 3.874566 0.000000 4.438268 6.198999 5.145203 5.226898 1.349948 1.218390 6.373636 3.804006 2.658939 2.666467 1.473250 3.137498 3.865572 3.154527 0.000000 1.755002 2.375530 2.370229 2.363419 3.423959 4.971204 5.448882 6.747562 3.850108 2.485414 3.566066 4.411756 5.009327 1.331143 3.909307 0.000000 5.339541 6.158772 4.541142 4.713042 1.446074 2.714287 4.934251 2.625881 4.470031 4.332927 3.713129 4.229120 5.897346 3.965222 2.409181 4.415816 0.000000 2.720427 1.358197 1.358394 1.345827 4.174241 6.007980 4.756253 7.202558 5.108767 3.880978 4.907181 5.355338 6.342097 2.495731 4.986736 1.500079 4.804853 0.000000 5.475857 5.515564 3.828858 3.844543 2.368594 4.169758 3.692613 3.468725 5.198274 4.875582 4.697685 4.758265 6.704647 4.052636 3.641231 4.289457 1.513612 4.195854 0.000000 6.667679 7.484298 5.955262 5.859150 2.385363 2.970899 5.343195 1.154080 4.861775 5.151823 4.298162 4.333276 6.153065 5.010727 2.981082 5.688602 1.472021 6.127143 2.469498 0.000000 5.858937 5.394898 4.136611 3.381682 2.856672 4.934988 2.435491 3.826417 5.039689 4.871662 4.961984 4.282253 6.518827 3.928364 4.186098 4.362278 2.499941 4.147182 1.396935 3.052090 0.000000 5.697650 5.511871 3.534997 4.119297 3.471406 5.036364 4.174003 4.491638 6.365284 5.814969 5.711378 6.066646 7.873877 4.854540 4.638536 4.721352 2.523885 4.313036 1.390828 3.532862 2.426384 0.000000 6.393172 5.234862 4.137213 3.169642 4.136674 6.270618 1.384995 5.052535 6.103102 5.799197 6.138881 5.312222 7.555504 4.629302 5.479951 4.829735 3.777283 4.185649 2.402404 4.356808 1.388656 2.790593 0.000000 6.270941 5.376196 3.564032 3.958892 4.591747 6.361640 3.644386 5.565966 7.242945 6.623826 6.770493 6.832512 8.757833 5.450484 5.843637 5.175978 3.799693 4.370677 2.402856 4.703647 2.788002 1.398105 2.406460 0.000000 6.598442 5.235968 3.874112 3.499091 4.866597 6.893797 2.366332 5.810507 7.136574 6.622556 6.961014 6.520073 8.623613 5.357070 6.203304 5.228718 4.295109 4.310059 2.782450 5.045863 2.420675 2.423089 1.397390 1.389519 0.000000 7.236907 5.953289 5.633137 3.842714 4.984817 7.091404 1.401989 5.758453 5.781476 5.854724 6.399796 4.635038 6.987790 4.883511 6.139702 5.491162 5.111993 5.102222 4.189830 5.334932 2.796894 5.020970 2.386284 4.788247 3.642099 0.000000 8.340140 7.296749 6.867516 5.172231 5.519044 7.412805 2.406388 5.512550 6.221953 6.593549 6.919046 4.866724 7.325284 5.843126 6.581631 6.617246 5.526428 6.381679 4.786791 5.371201 3.436908 5.732054 3.268237 5.611834 4.530474 1.389754 0.000000 6.534471 5.235109 5.366160 3.323216 4.934420 7.035155 2.409670 6.369656 5.081293 5.079550 5.890969 4.077425 6.167826 4.130681 5.948367 4.790172 5.433604 4.533255 4.687959 5.837473 3.402808 5.575209 3.193714 5.440583 4.387930 1.391077 2.428139 0.000000 8.777852 7.942170 7.733960 5.921316 5.959881 7.662568 3.677823 5.915455 6.009250 6.632850 6.952155 4.555562 6.877819 6.126899 6.819911 7.084134 6.195128 7.070843 5.727116 5.903194 4.428692 6.825711 4.504245 6.855989 5.830858 2.398948 1.395514 2.795083 0.000000 7.092667 6.111674 6.443417 4.406629 5.424606 7.298721 3.678945 6.716902 4.824531 5.138034 5.934430 3.704817 5.635704 4.531297 6.213130 5.425026 6.111670 5.468534 5.643847 6.327415 4.401157 6.693753 4.449467 6.715786 5.720007 2.399013 2.795351 1.394023 2.416608 0.000000 8.211894 7.427265 7.550263 5.604973 5.914910 7.605355 4.172479 6.505087 5.327526 5.954373 6.479807 3.970241 6.028575 5.544328 6.643042 6.558809 6.462357 6.678761 6.103827 6.356717 4.835928 7.249476 4.984990 7.335425 6.332611 2.770672 2.420044 2.419161 1.395417 1.395643 0.000000 2.874529 4.814752 5.069018 4.775335 3.872723 4.437387 7.213586 6.993246 2.204875 1.085088 2.186862 3.523843 2.688258 2.154925 3.466265 2.754158 5.281924 4.219680 5.829569 6.153001 5.877927 6.657023 6.730913 7.435986 7.473732 6.773188 7.567041 5.882645 7.559272 5.881298 6.768212 0.000000 4.239883 6.594908 6.104259 6.149490 3.268760 2.564200 7.902258 5.706093 2.225863 2.233907 1.082404 3.522838 2.664452 3.500559 2.117525 4.245603 4.505073 5.667580 5.609932 5.033040 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0.1528954 0.1307691 0.1165905 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= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.44D-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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49172275853 -1928.49172276 1 1.921687568929e+03 -1.144598268051e+04 4.136372743499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15454 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 3.44D+02 6.02D+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= 5.78D+01 8.65D-01. 150 vectors produced by pass 2 Test12= 7.93D-14 1.00D-09 XBig12= 9.51D-01 6.51D-02. 150 vectors produced by pass 3 Test12= 7.93D-14 1.00D-09 XBig12= 4.83D-03 5.10D-03. 150 vectors produced by pass 4 Test12= 7.93D-14 1.00D-09 XBig12= 1.37D-05 2.40D-04. 143 vectors produced by pass 5 Test12= 7.93D-14 1.00D-09 XBig12= 2.48D-08 8.28D-06. 63 vectors produced by pass 6 Test12= 7.93D-14 1.00D-09 XBig12= 3.99D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 7.93D-14 1.00D-09 XBig12= 5.82D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 959 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 421.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.377 18.116 475.235 -9.338 -15.803 396.751 414.649 25.329 495.817 -9.424 -8.133 416.473 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT194532.800S 2024-10-11T11:53:27.000 -101.57352 -24.72977 -24.72450 -24.72363 -19.19280 -19.17191 -19.13259 -14.33592 -10.44834 -10.32656 -10.29135 -10.25697 -10.24940 -10.23983 -10.23560 -10.21299 -10.20923 -10.20562 -10.20393 -10.20314 -10.18501 -10.18379 -10.18212 -10.18203 -10.18165 -10.18116 -10.18075 -10.18016 -10.17746 -10.16005 -10.15856 -9.48804 -7.25273 -7.24282 -7.24247 -1.33256 -1.24680 -1.24037 -1.13502 -1.08645 -1.04484 -0.93541 -0.91085 -0.89147 -0.87970 -0.86342 -0.81704 -0.79631 -0.76999 -0.75802 -0.75392 -0.74831 -0.73730 -0.72579 -0.69423 -0.67782 -0.64775 -0.64298 -0.62421 -0.62129 -0.61498 -0.61085 -0.60744 -0.59101 -0.56078 -0.55713 -0.55050 -0.54730 -0.51790 -0.50935 -0.50707 -0.49459 -0.49021 -0.48735 -0.48294 -0.48013 -0.47723 -0.46814 -0.46004 -0.45341 -0.45287 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0.65625 0.65749 0.66193 0.66834 0.66988 0.67660 0.68055 0.68256 0.68497 0.68908 0.69054 0.69256 0.70080 0.70245 0.70528 0.70883 0.71077 0.71615 0.71729 0.72028 0.72319 0.72772 0.73249 0.73775 0.74402 0.74453 0.75167 0.75326 0.75747 0.76205 0.76889 0.77025 0.77445 0.78307 0.78578 0.78956 0.79086 0.79707 0.79960 0.80508 0.81078 0.81267 0.82042 0.82355 0.82998 0.83447 0.83961 0.84272 0.84789 0.85013 0.85632 0.86024 0.86964 0.87232 0.87974 0.88078 0.89150 0.89275 0.89762 0.90353 0.91362 0.91736 0.92011 0.92143 0.92915 0.94021 0.94502 0.95712 0.95899 0.96990 0.96997 0.97856 0.98517 0.99328 0.99494 1.00090 1.01052 1.02000 1.02519 1.02969 1.03467 1.04109 1.04596 1.05115 1.06288 1.06617 1.07331 1.07625 1.08075 1.08770 1.09438 1.10574 1.10958 1.11554 1.12285 1.13362 1.14603 1.14769 1.15770 1.16846 1.17779 1.18518 1.18908 1.19682 1.20908 1.21393 1.21765 1.23326 1.23908 1.25683 1.25944 1.26943 1.27834 1.29049 1.30434 1.31366 1.31643 1.32462 1.33783 1.34992 1.36960 1.37292 1.37887 1.38491 1.38831 1.39662 1.40857 1.41576 1.43056 1.43359 1.44517 1.44735 1.45372 1.46659 1.47512 1.47810 1.48300 1.48996 1.49301 1.49883 1.51266 1.51759 1.52246 1.52282 1.52866 1.53444 1.54059 1.54547 1.55007 1.55366 1.56004 1.56902 1.57257 1.57573 1.58080 1.58490 1.58869 1.59201 1.60357 1.60453 1.61053 1.61736 1.62299 1.62324 1.63993 1.65089 1.65478 1.65915 1.66245 1.66914 1.67562 1.68268 1.68348 1.68621 1.69370 1.69991 1.70758 1.71515 1.71691 1.72897 1.73488 1.73730 1.75174 1.76040 1.76166 1.76489 1.77085 1.78125 1.79070 1.79628 1.80023 1.81047 1.81533 1.82549 1.83069 1.84063 1.84629 1.85453 1.85975 1.87696 1.87722 1.88826 1.89425 1.89908 1.90629 1.90985 1.92631 1.92737 1.93084 1.93700 1.94229 1.94636 1.95787 1.96560 1.96866 1.97864 1.98368 1.98920 1.99935 2.00195 2.00815 2.01446 2.02255 2.02544 2.03422 2.04037 2.04573 2.05129 2.05746 2.06677 2.07998 2.08564 2.08872 2.10173 2.10589 2.11294 2.11599 2.11917 2.12598 2.13260 2.14747 2.15332 2.16879 2.18551 2.19731 2.20020 2.21893 2.23388 2.23752 2.24619 2.26552 2.27335 2.29055 2.29939 2.30717 2.32565 2.33737 2.34196 2.35617 2.36515 2.39201 2.41461 2.41981 2.42721 2.43430 2.44703 2.45335 2.46432 2.47503 2.48528 2.48926 2.49853 2.51003 2.51665 2.53001 2.53686 2.55795 2.56541 2.58095 2.58884 2.61754 2.62261 2.63180 2.65375 2.65833 2.66437 2.67061 2.68067 2.69269 2.71659 2.71993 2.72974 2.73937 2.74613 2.75315 2.75533 2.76819 2.77112 2.77415 2.78205 2.78339 2.79024 2.79128 2.79893 2.80487 2.81094 2.81476 2.82188 2.82234 2.82820 2.83498 2.84512 2.84704 2.85473 2.85739 2.87539 2.88665 2.89226 2.89632 2.90240 2.90543 2.91164 2.92598 2.93408 2.94027 2.94111 2.95363 2.96142 2.97102 2.98144 2.98244 2.98493 3.00062 3.01599 3.03529 3.03721 3.04868 3.07367 3.07970 3.09530 3.11085 3.11784 3.12438 3.13249 3.14502 3.14860 3.16453 3.16593 3.18470 3.19300 3.20304 3.22453 3.23764 3.25506 3.26862 3.29493 3.32970 3.33606 3.34858 3.35525 3.38077 3.38443 3.40853 3.43380 3.44551 3.44970 3.53522 3.54568 3.55270 3.56396 3.58394 3.60577 3.63632 3.64104 3.66946 3.67838 3.69757 3.70574 3.71733 3.73952 3.74010 3.74407 3.76452 3.77253 3.78453 3.80003 3.81184 3.83208 3.85268 3.86702 3.89039 3.90243 3.92037 3.95468 3.99373 4.00736 4.01478 4.02525 4.03606 4.03780 4.09950 4.10215 4.11274 4.13837 4.15477 4.15817 4.16192 4.17619 4.18382 4.19477 4.19865 4.26085 4.31425 4.37676 4.55660 4.57841 4.65510 4.70936 4.84019 4.85652 4.92290 4.96677 5.10332 5.14300 5.17059 5.23530 5.45075 5.47104 5.65191 5.87693 5.88568 6.33115 6.37922 6.38937 6.41346 6.43604 6.47194 6.50196 6.73124 6.81795 9.81875 23.52041 23.61806 23.64542 23.68071 23.79532 23.81128 23.87866 23.88448 23.94986 23.95828 23.96764 23.97976 23.99089 24.00662 24.02919 24.07787 24.08244 24.09379 24.10084 24.18450 24.19699 24.22436 24.34638 25.92953 26.21921 26.73719 35.86978 49.94340 49.99003 50.01287 66.75917 66.78304 66.83211 215.81930 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 0.444258 -0.075966 -0.038039 -0.052674 0.167761 -0.328229 -0.093113 -0.325149 -0.158443 -0.030763 -0.212567 -0.799543 -0.165078 -0.078337 -0.066298 -0.091157 0.273728 -0.122364 0.588885 -0.365001 -0.084980 -0.503284 -0.509002 -0.050928 -0.016110 -0.259235 -0.173275 0.107768 -0.155366 -0.098982 -0.208578 0.212005 0.212589 0.136808 0.180710 0.171992 0.170342 0.163786 0.173042 0.209902 0.260335 0.232713 0.162953 0.172804 0.166919 0.166455 0.181990 0.169973 0.170297 0.164446 -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 0.444258 -0.075966 -0.038039 -0.052674 0.167761 -0.328229 -0.093113 -0.325149 -0.158443 0.181242 0.000021 -0.310032 0.342092 0.131565 -0.066298 -0.091157 0.534063 -0.122364 0.588885 -0.365001 0.147732 -0.340331 -0.509002 0.121876 0.150809 -0.259235 -0.006820 0.289758 0.014607 0.071315 -0.044131 -0.00000 -3.52310284e-01 6.75090504e-01 -2.09501185e+00 3.91376694e+02 1.81155159e+01 4.75234597e+02 -9.33757134e+00 -1.58034058e+01 3.96750944e+02 -5.1135 -1.8444 0.0011 0.0017 0.0019 6.7205 16.8771 18.3079 26.5952 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 16.7086 18.0498 26.4008 38.2774 40.5860 43.9739 52.4987 58.5785 63.3798 68.4560 69.6358 101.3064 105.4600 127.9727 137.3290 174.8447 176.5138 201.0689 215.6399 217.7996 229.1836 235.1706 249.8743 268.4020 281.8127 284.7300 305.0725 323.2404 365.7009 370.2241 390.5902 402.7843 409.7564 424.9613 438.1740 463.9623 472.5894 477.8094 487.5050 488.8821 535.1433 545.1041 579.1819 592.6171 614.1678 616.9060 627.0563 630.7665 643.8796 651.1387 670.8219 706.2407 706.8136 714.9627 731.9340 763.8944 792.2850 799.7250 807.4324 822.2926 847.3518 856.9011 874.8498 903.8056 907.5491 918.7204 930.5809 934.7387 942.0034 963.3731 975.3738 985.8250 993.0573 994.7382 1008.9083 1011.3427 1014.2115 1015.8499 1019.6988 1023.5994 1039.6357 1045.1995 1062.8401 1080.9172 1092.4213 1100.4325 1104.9880 1137.3971 1172.3045 1174.7791 1174.8418 1179.7287 1184.1319 1222.6970 1240.4473 1257.3310 1278.0848 1278.6667 1295.8146 1317.6272 1327.5155 1332.6160 1339.2940 1349.7795 1354.1667 1365.1939 1375.8669 1412.3884 1420.0779 1435.5407 1470.2881 1470.8010 1475.6887 1479.2974 1493.7356 1508.4948 1517.5677 1520.2725 1622.4947 1629.3516 1637.6049 1639.6601 1684.2093 1698.9880 2314.0969 3022.7277 3040.0994 3085.5255 3093.9269 3099.4233 3099.8257 3143.3728 3159.5309 3173.1319 3180.7684 3182.5255 3183.4245 3191.8188 3191.9337 3194.3617 3199.5876 3200.8694 3213.1508 3220.1227 7.7118 8.7345 6.3816 7.6149 9.3873 7.1010 6.5329 8.2856 7.8852 6.8487 5.8896 5.7749 6.7532 5.4639 3.7686 2.8559 4.0575 4.3756 5.8397 5.1365 1.3563 4.4146 7.2301 4.6536 1.8683 3.9414 4.9246 5.2138 8.4044 7.1806 3.5365 3.6536 5.5819 2.9497 6.5438 3.9172 4.1404 3.5834 4.5204 5.3510 4.9674 13.6326 6.9944 5.8466 5.1536 8.5703 5.6247 5.0001 6.4205 6.7446 4.6299 2.0613 1.8408 8.4756 5.2796 3.1476 2.8017 2.0168 2.7855 4.4329 1.2476 4.7441 4.8347 1.5362 1.4514 1.7029 3.6990 1.6743 4.2150 2.4680 2.3352 1.4005 1.3678 1.3317 2.6414 1.4182 4.1044 4.8015 3.6732 1.8672 2.0277 9.9732 2.1514 1.3622 1.5140 6.8958 1.6261 1.7239 1.8083 1.9979 1.3325 1.1513 1.1408 2.5102 2.5851 7.6804 3.8053 2.3904 2.3535 2.4685 1.3719 1.7788 2.1313 1.3243 1.4896 2.5664 1.6484 1.2805 1.3655 1.7725 1.0879 2.4892 2.2075 1.0522 1.1419 1.1042 2.4655 2.4197 5.8774 6.2775 6.3681 5.9322 11.1714 7.6277 12.6694 1.0351 1.0418 1.1025 1.1016 1.1031 1.0851 1.0878 1.0943 1.0868 1.0880 1.0900 1.0892 1.0939 1.0923 1.0887 1.0970 1.0975 1.0941 1.0900 0.0013 0.0017 0.0026 0.0066 0.0091 0.0081 0.0106 0.0168 0.0187 0.0189 0.0168 0.0349 0.0443 0.0527 0.0419 0.0514 0.0745 0.1042 0.1600 0.1436 0.0420 0.1438 0.2660 0.1975 0.0874 0.1883 0.2700 0.3210 0.6622 0.5799 0.3179 0.3492 0.5522 0.3139 0.7402 0.4968 0.5448 0.4820 0.6330 0.7535 0.8381 2.3866 1.3824 1.2098 1.1453 1.9217 1.3031 1.1721 1.5683 1.6848 1.2275 0.6058 0.5418 2.5526 1.6665 1.0822 1.0362 0.7600 1.0700 1.7660 0.5278 2.0524 2.1802 0.7394 0.7043 0.8468 1.8873 0.8619 2.2037 1.3496 1.3090 0.8019 0.7948 0.7764 1.5841 0.8546 2.4875 2.9194 2.2503 1.1527 1.2913 6.4193 1.4319 0.9378 1.0645 4.9199 1.1698 1.3140 1.4642 1.6246 1.0836 0.9441 0.9425 2.2111 2.3436 7.1538 3.6623 2.3027 2.3283 2.5251 1.4244 1.8612 2.2524 1.4215 1.6094 2.8181 1.8385 1.5050 1.6225 2.1521 1.3856 3.1726 2.8323 1.3566 1.5012 1.4804 3.3454 3.2950 9.1159 9.8189 10.0619 9.3967 18.6703 12.9725 39.9732 5.5725 5.6731 6.1841 6.2127 6.2435 6.1432 6.3330 6.4364 6.4475 6.4852 6.5049 6.5037 6.5659 6.5568 6.5450 6.6166 6.6249 6.6552 6.6590 0.2844 3.3453 1.2490 2.0328 1.6737 0.9863 0.1858 1.7238 2.3870 2.3861 1.6525 0.4383 2.4171 1.1014 2.5750 0.8748 1.5895 0.8540 1.8284 1.1702 0.3209 8.4410 16.9104 5.2212 1.3184 6.8895 7.3304 0.3598 0.8763 0.9487 7.6290 20.1004 8.0174 0.5135 18.3622 0.5226 5.4454 5.4126 23.6600 6.8169 12.3232 7.1580 1.5289 1.4403 2.0532 9.6499 2.8707 7.2456 40.6612 4.2446 7.3078 71.9848 76.9529 38.7123 22.5947 5.6906 20.5910 106.3503 93.9989 47.9250 0.1118 6.9142 18.2762 64.7866 6.7573 67.0233 30.3007 1.2368 118.9985 71.0120 79.2854 9.0563 0.1920 2.0290 86.0721 18.7274 6.2002 22.7729 52.3289 138.5206 22.5744 427.9093 151.1752 134.6909 9.6020 467.9588 11.4594 77.8020 71.9309 10.5380 13.7856 24.2144 7.5028 293.6203 78.9115 330.5484 377.0105 619.7823 70.0693 4.7584 7.2135 6.3331 0.0021 26.2894 1.7631 62.5671 81.3860 16.6050 13.8133 9.8391 5.5294 59.0084 3.6756 12.5102 15.1119 2.9651 184.6633 100.5174 213.7920 14.7282 14.7715 56.0741 1033.8682 63.0033 24.6578 42.3463 48.2880 31.0518 45.0389 42.2935 3.2304 1.8983 12.6874 0.0205 3.5298 12.3605 1.6653 23.7471 7.4961 17.4465 6.3338 7.7029 0.8546 2.8506 0.04 -0.05 0.21 -0.06 -0.02 0.02 0.17 0.03 -0.01 0.01 0.05 -0.18 -0.05 -0.02 -0.03 -0.01 0.02 -0.02 -0.12 -0.07 -0.10 0.03 0.08 -0.15 -0.07 -0.00 -0.02 -0.05 -0.01 -0.02 -0.06 -0.02 -0.02 -0.07 0.01 -0.02 -0.09 -0.00 -0.01 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Gaussian 16 11-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=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.9166,2.3139,3.3396;-1.6705,-.6086,3.7844;.4422,-.4642,3.3063;-.9383,-1.3328,1.8707;1.1581,1.4863,-.4243;2.0037,3.5267,-.8641;.1658,-3.4937,-.6564;3.2693,.9089,-3.0336;-1.5385,2.7396,-1.2313;-1.461,2.5324,.2542;-.3352,3.3122,-.4646;-1.3637,1.5796,-2.1918;-2.5292,3.7781,-1.7248;-1.23,1.2108,.87;1.0454,2.8187,-.6093;-1.0252,1.01,2.1699;2.4624,.8718,-.5351;-.8019,-.3447,2.7742;2.3061,-.5491,-.0372;2.9097,.9086,-1.937;1.3348,-1.3573,-.6329;3.0797,-1.0188,1.0188;1.1294,-2.6408,-.1443;2.875,-2.3223,1.4812;1.9031,-3.1343,.9094;-.7335,-2.9738,-1.598;-.4673,-3.1431,-2.9514;-1.8841,-2.3294,-1.1552;-1.3788,-2.6493,-3.8856;-2.7876,-1.8393,-2.0969;-2.5359,-1.9951,-3.4608;-2.0719,3.1945,.8591;-.35,4.3844,-.3167;-.6402,.8391,-1.8592;-2.3245,1.0772,-2.3301;-1.0361,1.9556,-3.1651;-3.5084,3.3132,-1.8749;-2.6449,4.5988,-1.013;-2.2001,4.1941,-2.6815;-1.236,.3315,.2373;3.1858,1.4252,.0667;.7386,-.9749,-1.4498;3.8228,-.3792,1.4794;3.4689,-2.7008,2.3047;1.7248,-4.1394,1.2724;.4423,-3.6449,-3.259;-2.0569,-2.2098,-.0936;-1.1804,-2.7739,-4.9439;-3.6845,-1.331,-1.7628;-3.2384,-1.6077,-4.1896; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF85 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 3459.4787050794 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 -0.0665890549 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.050785 0.000000 3.092753 2.170957 0.000000 3.931433 2.173180 2.172861 0.000000 4.376803 5.486612 4.270137 4.196316 0.000000 5.260247 7.225593 5.979740 6.304675 2.252053 0.000000 7.132184 5.605037 4.995751 3.503581 5.083222 7.259999 0.000000 7.753316 8.555128 7.076184 6.839719 3.405738 3.627860 5.887827 0.000000 4.632678 6.032059 5.897252 5.154299 3.081229 3.647181 6.487637 5.451117 0.000000 3.140678 4.729895 4.681542 4.222001 2.900813 3.774118 6.307893 5.985123 1.501944 0.000000 3.975794 5.933829 5.393071 5.233850 2.359143 2.382434 6.827047 5.036644 1.537471 1.546775 0.000000 5.597841 6.371630 6.137402 5.016646 3.081010 4.110219 5.516852 4.756423 1.516115 2.626835 2.653881 0.000000 5.513006 7.094562 7.220713 6.448233 4.532124 4.620755 7.828422 6.600572 1.517731 2.570899 2.572728 2.531752 0.000000 2.722830 3.463838 3.396657 2.748862 2.730212 4.339009 5.139164 5.964311 2.616873 1.476154 2.645315 3.086863 3.874566 0.000000 4.438268 6.198999 5.145203 5.226898 1.349948 1.218390 6.373636 3.804006 2.658939 2.666467 1.473250 3.137498 3.865572 3.154527 0.000000 1.755002 2.375530 2.370229 2.363419 3.423959 4.971204 5.448882 6.747562 3.850108 2.485414 3.566066 4.411756 5.009327 1.331143 3.909307 0.000000 5.339541 6.158772 4.541142 4.713042 1.446074 2.714287 4.934251 2.625881 4.470031 4.332927 3.713129 4.229120 5.897346 3.965222 2.409181 4.415816 0.000000 2.720427 1.358197 1.358394 1.345827 4.174241 6.007980 4.756253 7.202558 5.108767 3.880978 4.907181 5.355338 6.342097 2.495731 4.986736 1.500079 4.804853 0.000000 5.475857 5.515564 3.828858 3.844543 2.368594 4.169758 3.692613 3.468725 5.198274 4.875582 4.697685 4.758265 6.704647 4.052636 3.641231 4.289457 1.513612 4.195854 0.000000 6.667679 7.484298 5.955262 5.859150 2.385363 2.970899 5.343195 1.154080 4.861775 5.151823 4.298162 4.333276 6.153065 5.010727 2.981082 5.688602 1.472021 6.127143 2.469498 0.000000 5.858937 5.394898 4.136611 3.381682 2.856672 4.934988 2.435491 3.826417 5.039689 4.871662 4.961984 4.282253 6.518827 3.928364 4.186098 4.362278 2.499941 4.147182 1.396935 3.052090 0.000000 5.697650 5.511871 3.534997 4.119297 3.471406 5.036364 4.174003 4.491638 6.365284 5.814969 5.711378 6.066646 7.873877 4.854540 4.638536 4.721352 2.523885 4.313036 1.390828 3.532862 2.426384 0.000000 6.393172 5.234862 4.137213 3.169642 4.136674 6.270618 1.384995 5.052535 6.103102 5.799197 6.138881 5.312222 7.555504 4.629302 5.479951 4.829735 3.777283 4.185649 2.402404 4.356808 1.388656 2.790593 0.000000 6.270941 5.376196 3.564032 3.958892 4.591747 6.361640 3.644386 5.565966 7.242945 6.623826 6.770493 6.832512 8.757833 5.450484 5.843637 5.175978 3.799693 4.370677 2.402856 4.703647 2.788002 1.398105 2.406460 0.000000 6.598442 5.235968 3.874112 3.499091 4.866597 6.893797 2.366332 5.810507 7.136574 6.622556 6.961014 6.520073 8.623613 5.357070 6.203304 5.228718 4.295109 4.310059 2.782450 5.045863 2.420675 2.423089 1.397390 1.389519 0.000000 7.236907 5.953289 5.633137 3.842714 4.984817 7.091404 1.401989 5.758453 5.781476 5.854724 6.399796 4.635038 6.987790 4.883511 6.139702 5.491162 5.111993 5.102222 4.189830 5.334932 2.796894 5.020970 2.386284 4.788247 3.642099 0.000000 8.340140 7.296749 6.867516 5.172231 5.519044 7.412805 2.406388 5.512550 6.221953 6.593549 6.919046 4.866724 7.325284 5.843126 6.581631 6.617246 5.526428 6.381679 4.786791 5.371201 3.436908 5.732054 3.268237 5.611834 4.530474 1.389754 0.000000 6.534471 5.235109 5.366160 3.323216 4.934420 7.035155 2.409670 6.369656 5.081293 5.079550 5.890969 4.077425 6.167826 4.130681 5.948367 4.790172 5.433604 4.533255 4.687959 5.837473 3.402808 5.575209 3.193714 5.440583 4.387930 1.391077 2.428139 0.000000 8.777852 7.942170 7.733960 5.921316 5.959881 7.662568 3.677823 5.915455 6.009250 6.632850 6.952155 4.555562 6.877819 6.126899 6.819911 7.084134 6.195128 7.070843 5.727116 5.903194 4.428692 6.825711 4.504245 6.855989 5.830858 2.398948 1.395514 2.795083 0.000000 7.092667 6.111674 6.443417 4.406629 5.424606 7.298721 3.678945 6.716902 4.824531 5.138034 5.934430 3.704817 5.635704 4.531297 6.213130 5.425026 6.111670 5.468534 5.643847 6.327415 4.401157 6.693753 4.449467 6.715786 5.720007 2.399013 2.795351 1.394023 2.416608 0.000000 8.211894 7.427265 7.550263 5.604973 5.914910 7.605355 4.172479 6.505087 5.327526 5.954373 6.479807 3.970241 6.028575 5.544328 6.643042 6.558809 6.462357 6.678761 6.103827 6.356717 4.835928 7.249476 4.984990 7.335425 6.332611 2.770672 2.420044 2.419161 1.395417 1.395643 0.000000 2.874529 4.814752 5.069018 4.775335 3.872723 4.437387 7.213586 6.993246 2.204875 1.085088 2.186862 3.523843 2.688258 2.154925 3.466265 2.754158 5.281924 4.219680 5.829569 6.153001 5.877927 6.657023 6.730913 7.435986 7.473732 6.773188 7.567041 5.882645 7.559272 5.881298 6.768212 0.000000 4.239883 6.594908 6.104259 6.149490 3.268760 2.564200 7.902258 5.706093 2.225863 2.233907 1.082404 3.522838 2.664452 3.500559 2.117525 4.245603 4.505073 5.667580 5.609932 5.033040 5.992070 6.537644 7.181302 7.655896 7.944202 7.478741 7.976136 6.937632 7.954151 6.917062 7.440505 2.400709 0.000000 5.411031 5.916750 5.436237 4.326438 2.389943 3.899212 4.568351 4.082691 2.193862 2.829753 2.855559 1.087414 3.496299 2.816869 2.884894 4.051079 3.373543 4.784965 3.731927 3.551419 3.198225 5.056946 4.264040 5.788769 5.470114 3.823011 4.132927 3.475932 4.101346 3.441218 3.767151 3.871282 3.877167 0.000000 5.971393 6.376301 6.465280 5.037480 3.991026 5.184882 5.467755 5.640394 2.142106 3.088986 3.526026 1.092989 2.775463 3.384793 4.165414 4.684333 5.116570 5.513081 5.417062 5.251645 4.711470 6.694344 5.525453 7.288224 6.790050 4.413404 4.652597 3.630308 4.147400 2.962282 3.280579 3.836393 4.346253 1.765034 0.000000 6.515641 7.434572 7.065365 6.015123 3.542162 4.123561 6.118272 4.432797 2.146228 3.493522 3.102286 1.093579 2.761332 4.107820 3.407336 5.418128 4.509065 6.373448 5.217975 4.263079 4.796717 6.579697 5.911121 7.428706 7.151803 5.181382 5.134832 4.808276 4.673564 4.313958 4.236126 4.336091 3.805636 1.763117 1.768788 0.000000 5.908212 7.126415 7.531283 6.497615 5.217102 5.608114 7.830583 7.284255 2.150250 3.055216 3.472502 2.775831 1.094345 4.140716 4.752211 5.275506 6.588355 6.505280 7.218167 6.854013 6.841947 8.398967 7.742960 9.152604 8.866069 6.877697 7.217422 5.915608 6.642997 5.207409 5.624818 3.090709 3.681174 3.787845 2.570667 3.101552 0.000000 5.210895 7.147152 7.336235 6.812562 4.949470 4.772999 8.574107 7.257798 2.174453 2.697678 2.700176 3.485124 1.092459 4.126253 4.117055 5.062955 6.340664 6.494395 7.208645 6.732339 7.173354 8.273871 8.210420 9.197413 9.175021 7.831936 8.272612 6.971208 7.898679 6.530239 7.034352 2.409449 2.407838 4.343937 3.773397 3.769024 1.772298 0.000000 6.437141 8.071838 8.033382 7.270516 4.868791 4.628299 8.294616 6.389908 2.157835 3.453418 3.028286 2.788314 1.093842 4.738600 4.088941 5.920714 6.114296 7.233248 7.056598 6.120353 6.892755 8.291174 8.014882 9.249262 9.134383 7.396180 7.543873 6.707046 6.996880 6.090046 6.247040 3.681294 3.008620 3.790154 3.139050 2.568919 1.771490 1.773539 0.000000 3.695446 3.695181 3.587203 2.350758 2.739192 4.681718 4.170812 5.597347 2.836836 2.212452 3.192048 2.734027 4.171570 1.083366 3.479685 2.059080 3.816656 2.661066 3.660181 4.716723 3.196578 4.589015 3.817701 5.048792 4.724132 3.813850 4.778246 3.072313 5.089574 3.545212 4.558363 3.046670 4.185459 2.237890 2.886656 3.775454 4.303002 4.664579 4.936492 0.000000 5.322782 6.445309 4.646753 5.279159 2.087189 2.584568 5.817145 3.144075 5.072664 4.780641 4.029958 5.081643 6.434836 4.493389 2.642016 4.725322 1.091622 5.134686 2.163874 2.087518 3.414338 2.625106 4.561336 4.017620 4.810870 6.122383 6.582058 6.426015 7.284107 7.142845 7.541839 5.603742 4.626624 4.323307 6.019094 5.343259 7.221273 6.725700 6.650410 4.558279 0.000000 6.041031 5.773615 4.792594 3.737077 2.699075 4.712526 2.702249 3.530133 4.362367 4.476919 4.527993 3.390548 5.774516 3.746211 3.897715 4.489209 2.686720 4.540070 2.152613 2.915247 1.081212 3.402467 2.152269 3.869189 3.403719 2.486940 2.900055 2.966452 3.635990 3.687845 3.975829 5.532928 5.584834 2.315007 3.790601 3.831399 6.050204 6.534848 6.072169 2.907200 3.748186 0.000000 5.759788 5.961731 3.843586 4.871462 3.768939 4.904812 5.257015 4.725826 6.768992 6.156116 5.890232 6.649478 8.240073 5.332010 4.722666 5.090189 2.733826 4.802672 2.151656 3.763568 3.407180 1.083321 3.873789 2.161961 3.405982 6.079715 6.758469 6.581304 7.809898 7.656401 8.212828 6.921235 6.582549 5.705226 7.377246 7.115645 8.867468 8.533719 8.631605 5.257341 2.378552 4.295092 0.000000 6.741732 5.742846 3.894426 4.635082 5.506296 7.139339 4.506431 6.447357 8.196124 7.476327 7.635250 7.867386 9.705233 6.280048 6.695555 5.829723 4.673422 4.900173 3.386306 5.597622 3.871605 2.152697 3.387487 1.083615 2.141598 5.741626 6.581531 6.384677 7.862804 7.698129 8.354488 8.218555 8.464972 6.837735 8.325830 8.479199 10.115351 10.083182 10.224509 5.967006 4.702453 4.952793 2.489240 0.000000 7.272880 5.504933 4.391878 3.915037 5.903233 7.963114 2.562824 6.812721 8.014903 7.463157 7.923838 7.365276 9.474560 6.125158 7.240020 5.906308 5.377977 4.799934 3.865676 6.098105 3.394493 3.411391 2.146524 2.160595 1.083390 3.954920 4.861991 4.711065 6.201485 6.083190 6.719792 8.268678 8.915398 6.339252 7.522541 8.028915 9.634981 10.033597 10.024247 5.461346 5.878154 4.289213 4.310839 2.485332 0.000000 8.994177 7.955643 7.295191 5.793600 5.905657 7.720445 2.621601 5.364689 6.985458 7.356889 7.537523 5.629928 8.141530 6.589640 7.011643 7.300328 5.648072 6.988475 4.841242 5.345092 3.595281 5.670237 3.343861 5.489672 4.446410 2.142912 1.083397 3.401276 2.168039 3.878523 3.410613 8.369995 8.587993 4.820521 5.551250 5.793117 8.120249 9.084755 8.292468 5.554472 6.655245 3.238809 6.674226 6.403654 4.735341 0.000000 5.792302 4.213300 4.566412 2.424632 4.909857 7.070331 2.627874 6.836577 5.104834 4.792056 5.796066 4.386611 6.224051 3.648698 5.930967 4.068796 5.487742 3.643894 4.668723 6.147338 3.538570 5.388926 3.215715 5.178506 4.188448 2.144334 3.400760 1.082216 3.877114 2.164346 3.407865 5.487585 6.815128 3.797385 3.984698 5.275055 5.981841 6.895424 6.908451 2.690950 6.381617 3.343514 6.355870 6.043864 4.459968 4.280830 0.000000 9.724785 9.006196 8.719692 6.969497 6.636600 8.153586 4.551136 6.083755 6.656553 7.433392 7.603875 5.153687 7.423634 7.048550 7.417583 8.059044 6.782230 8.100188 6.417229 6.271442 5.188221 7.535416 5.328091 7.611301 6.625677 3.381565 2.148221 3.879024 1.083943 3.400262 2.154857 8.372035 8.563936 4.781289 4.792885 5.055012 7.203518 8.482455 7.396643 6.040785 7.861397 4.373511 8.486809 8.611863 6.996279 2.496139 4.961026 0.000000 6.854295 5.945560 6.593729 4.554546 5.760214 7.534011 4.552632 7.415405 4.632230 4.892627 5.870520 3.747238 5.238267 4.406549 6.397144 5.293278 6.644150 5.465054 6.283041 6.966351 5.145022 7.320490 5.244878 7.384730 6.450976 3.381484 3.879091 2.146514 3.400051 1.083748 2.154911 5.473114 6.773171 3.739870 2.823291 4.447707 4.648848 6.066687 5.794271 3.572056 7.625312 4.448465 8.232784 8.342269 6.808908 4.962222 2.491501 4.297903 0.000000 8.801034 8.187832 8.428660 6.487869 6.563481 8.056102 5.256282 7.072451 5.526271 6.328216 6.819792 4.202894 5.965325 6.130042 7.124803 7.224519 7.211265 7.485026 7.007406 7.014598 5.798844 8.209263 6.042220 8.369099 7.400379 3.854468 3.401394 3.400316 2.152952 2.153137 1.083805 7.064769 7.697202 4.262387 3.391386 4.312386 5.444792 6.997324 6.083793 5.231365 8.281558 4.870630 9.138244 9.399937 7.802341 4.308542 4.305250 2.482787 2.482904 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:-3.8193,-1.3762,-1.0219;-1.6766,-3.0391,-2.4186;-1.3842,-3.1281,-.2693;.0252,-2.0368,-1.5118;-.9247,.7342,1.4929;-2.3272,1.9171,2.7989;3.2879,-1.3664,-.4256;1.1334,2.0188,3.8831;-1.7243,2.7434,-.702;-2.3567,1.4019,-.9398;-2.5343,2.094,.432;-.2192,2.8889,-.5932;-2.3932,3.9387,-1.3557;-1.573,.1608,-1.0965;-1.9441,1.5975,1.6873;-2.1001,-1.0588,-1.1767;-.2574,.1679,2.6441;-1.283,-2.3055,-1.3455;.6457,-.9259,2.116;.5092,1.2161,3.3373;1.5757,-.598,1.1266;.517,-2.2332,2.5733;2.3657,-1.6011,.5807;1.3381,-3.2252,2.0289;2.2581,-2.9186,1.0338;3.3032,-.0942,-1.0145;4.2025,.8562,-.546;2.4408,.1755,-2.0722;4.2346,2.1122,-1.1534;2.4808,1.4337,-2.6712;3.3734,2.4033,-2.212;-3.2835,1.4065,-1.5041;-3.5112,2.526,.6074;.2695,2.0479,-.107;.2067,2.9967,-1.594;.0218,3.7916,-.0247;-1.9935,4.0801,-2.3646;-3.4751,3.8072,-1.431;-2.1945,4.8479,-.7808;-.4939,.2295,-1.1647;-.9958,-.2305,3.3425;1.6595,.4223,.7789;-.2149,-2.4771,3.3337;1.2472,-4.2484,2.374;2.8862,-3.6835,.5931;4.8546,.6122,.284;1.7491,-.5861,-2.4077;4.9305,2.8619,-.7948;1.8095,1.656,-3.4925;3.3973,3.382,-2.6771; 0.1528954 0.1307691 0.1165905 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= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.44D-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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49172275845 -1928.49172276 1 1.921687569390e+03 -1.144598267816e+04 4.136372740685e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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. PT1634.500S 2024-10-11T12:00:56.000 -101.57352 -24.72977 -24.72450 -24.72363 -19.19280 -19.17191 -19.13259 -14.33592 -10.44834 -10.32656 -10.29135 -10.25697 -10.24940 -10.23983 -10.23560 -10.21299 -10.20923 -10.20562 -10.20393 -10.20314 -10.18501 -10.18379 -10.18212 -10.18203 -10.18165 -10.18116 -10.18075 -10.18016 -10.17746 -10.16005 -10.15856 -9.48804 -7.25273 -7.24282 -7.24247 -1.33256 -1.24680 -1.24037 -1.13502 -1.08645 -1.04484 -0.93541 -0.91085 -0.89147 -0.87970 -0.86342 -0.81704 -0.79631 -0.76999 -0.75802 -0.75392 -0.74831 -0.73730 -0.72579 -0.69423 -0.67782 -0.64775 -0.64298 -0.62421 -0.62129 -0.61498 -0.61085 -0.60744 -0.59101 -0.56078 -0.55713 -0.55050 -0.54730 -0.51790 -0.50935 -0.50707 -0.49459 -0.49021 -0.48735 -0.48294 -0.48013 -0.47723 -0.46814 -0.46004 -0.45341 -0.45287 -0.44870 -0.44529 -0.44225 -0.43846 -0.43046 -0.42907 -0.42411 -0.42189 -0.41524 -0.40807 -0.40180 -0.39813 -0.39233 -0.38636 -0.38340 -0.38259 -0.37809 -0.37310 -0.37127 -0.36717 -0.36166 -0.35665 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0.26425 0.26614 0.26749 0.26928 0.27173 0.27296 0.27525 0.28089 0.28115 0.28360 0.28612 0.29147 0.29351 0.29544 0.29827 0.29945 0.30222 0.30867 0.31041 0.31198 0.31467 0.31842 0.32317 0.32414 0.32673 0.33182 0.33382 0.33632 0.33936 0.34464 0.34790 0.34914 0.35194 0.35376 0.35594 0.36149 0.36722 0.36796 0.37064 0.37379 0.37781 0.38118 0.38566 0.38920 0.39109 0.39317 0.39801 0.40111 0.40676 0.40872 0.41166 0.41707 0.42103 0.42898 0.43657 0.43840 0.44210 0.44502 0.45167 0.45648 0.46208 0.46831 0.47202 0.47950 0.48338 0.48784 0.49260 0.49786 0.50348 0.50745 0.51198 0.51691 0.52366 0.53214 0.53886 0.54453 0.55259 0.55500 0.56222 0.56478 0.56677 0.57374 0.57569 0.58257 0.58498 0.58894 0.59126 0.59629 0.60435 0.60741 0.61514 0.61963 0.62134 0.62599 0.62984 0.63766 0.64257 0.64352 0.64893 0.65345 0.65625 0.65749 0.66193 0.66834 0.66988 0.67660 0.68055 0.68256 0.68497 0.68908 0.69054 0.69256 0.70080 0.70245 0.70528 0.70883 0.71077 0.71615 0.71729 0.72028 0.72319 0.72772 0.73249 0.73775 0.74402 0.74453 0.75167 0.75326 0.75747 0.76205 0.76889 0.77025 0.77445 0.78307 0.78578 0.78956 0.79086 0.79707 0.79960 0.80508 0.81078 0.81267 0.82042 0.82355 0.82998 0.83447 0.83961 0.84272 0.84789 0.85013 0.85632 0.86024 0.86964 0.87232 0.87974 0.88078 0.89150 0.89275 0.89762 0.90353 0.91362 0.91736 0.92011 0.92143 0.92915 0.94021 0.94502 0.95712 0.95899 0.96990 0.96997 0.97856 0.98517 0.99328 0.99494 1.00090 1.01052 1.02000 1.02519 1.02969 1.03467 1.04109 1.04596 1.05115 1.06288 1.06617 1.07331 1.07625 1.08075 1.08770 1.09438 1.10574 1.10958 1.11554 1.12285 1.13362 1.14603 1.14769 1.15770 1.16846 1.17779 1.18518 1.18908 1.19682 1.20908 1.21393 1.21765 1.23326 1.23908 1.25683 1.25944 1.26943 1.27834 1.29049 1.30434 1.31366 1.31643 1.32462 1.33783 1.34992 1.36960 1.37292 1.37887 1.38491 1.38831 1.39662 1.40857 1.41576 1.43056 1.43359 1.44517 1.44735 1.45372 1.46659 1.47512 1.47810 1.48300 1.48996 1.49301 1.49883 1.51266 1.51759 1.52246 1.52282 1.52866 1.53444 1.54059 1.54547 1.55007 1.55366 1.56004 1.56902 1.57257 1.57573 1.58080 1.58490 1.58869 1.59201 1.60357 1.60453 1.61053 1.61736 1.62299 1.62324 1.63993 1.65089 1.65478 1.65915 1.66245 1.66914 1.67562 1.68268 1.68348 1.68621 1.69370 1.69991 1.70758 1.71515 1.71691 1.72897 1.73488 1.73730 1.75174 1.76040 1.76166 1.76489 1.77085 1.78125 1.79070 1.79628 1.80023 1.81047 1.81533 1.82549 1.83069 1.84063 1.84629 1.85453 1.85975 1.87696 1.87722 1.88826 1.89425 1.89908 1.90629 1.90985 1.92631 1.92737 1.93084 1.93700 1.94229 1.94636 1.95787 1.96560 1.96866 1.97864 1.98368 1.98920 1.99935 2.00195 2.00815 2.01446 2.02255 2.02544 2.03422 2.04037 2.04573 2.05129 2.05746 2.06677 2.07998 2.08564 2.08872 2.10173 2.10589 2.11294 2.11599 2.11917 2.12598 2.13260 2.14747 2.15332 2.16879 2.18551 2.19731 2.20020 2.21893 2.23388 2.23752 2.24619 2.26552 2.27335 2.29055 2.29939 2.30717 2.32565 2.33737 2.34196 2.35617 2.36515 2.39201 2.41461 2.41981 2.42721 2.43430 2.44703 2.45335 2.46432 2.47503 2.48528 2.48926 2.49853 2.51003 2.51665 2.53001 2.53686 2.55795 2.56541 2.58095 2.58884 2.61754 2.62261 2.63180 2.65375 2.65833 2.66437 2.67061 2.68067 2.69269 2.71659 2.71993 2.72974 2.73937 2.74613 2.75315 2.75533 2.76819 2.77112 2.77415 2.78205 2.78339 2.79024 2.79128 2.79893 2.80487 2.81094 2.81476 2.82188 2.82234 2.82820 2.83498 2.84512 2.84704 2.85473 2.85739 2.87539 2.88665 2.89226 2.89632 2.90240 2.90543 2.91164 2.92598 2.93408 2.94027 2.94111 2.95363 2.96142 2.97102 2.98144 2.98244 2.98493 3.00062 3.01599 3.03529 3.03721 3.04868 3.07367 3.07970 3.09530 3.11085 3.11784 3.12438 3.13249 3.14502 3.14860 3.16453 3.16593 3.18470 3.19300 3.20304 3.22453 3.23764 3.25506 3.26862 3.29493 3.32970 3.33606 3.34858 3.35525 3.38077 3.38443 3.40853 3.43380 3.44551 3.44970 3.53522 3.54568 3.55270 3.56396 3.58394 3.60577 3.63632 3.64104 3.66946 3.67838 3.69757 3.70574 3.71733 3.73952 3.74010 3.74407 3.76452 3.77253 3.78453 3.80003 3.81184 3.83208 3.85268 3.86702 3.89039 3.90243 3.92037 3.95468 3.99373 4.00736 4.01478 4.02525 4.03606 4.03780 4.09950 4.10215 4.11274 4.13837 4.15477 4.15817 4.16192 4.17619 4.18382 4.19477 4.19865 4.26085 4.31425 4.37676 4.55660 4.57841 4.65510 4.70936 4.84019 4.85652 4.92290 4.96677 5.10332 5.14300 5.17059 5.23530 5.45075 5.47104 5.65191 5.87693 5.88568 6.33115 6.37922 6.38937 6.41346 6.43604 6.47194 6.50196 6.73124 6.81795 9.81875 23.52041 23.61806 23.64542 23.68071 23.79532 23.81128 23.87866 23.88448 23.94986 23.95828 23.96764 23.97976 23.99089 24.00662 24.02919 24.07787 24.08244 24.09379 24.10084 24.18450 24.19699 24.22436 24.34638 25.92953 26.21921 26.73719 35.86978 49.94340 49.99003 50.01287 66.75917 66.78304 66.83211 215.81930 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 0.444258 -0.075966 -0.038039 -0.052674 0.167761 -0.328228 -0.093112 -0.325149 -0.158443 -0.030763 -0.212568 -0.799543 -0.165078 -0.078338 -0.066299 -0.091157 0.273728 -0.122364 0.588885 -0.365001 -0.084980 -0.503284 -0.509001 -0.050928 -0.016110 -0.259235 -0.173275 0.107768 -0.155366 -0.098982 -0.208578 0.212005 0.212589 0.136808 0.180710 0.171992 0.170342 0.163786 0.173042 0.209902 0.260335 0.232713 0.162953 0.172804 0.166919 0.166455 0.181990 0.169973 0.170297 0.164446 -0.00000 -0.8955 1.7159 -5.3250 5.6658 -191.2977 -184.4917 -205.7627 -3.8386 2.1442 -36.6741 2.5530 9.3590 -11.9120 -3.8386 2.1442 -36.6741 -54.6059 -43.6646 -122.2916 10.4049 30.0948 -23.5850 -30.9423 -91.6531 -46.4254 9.5052 -6256.4496 -4649.5576 -4177.8572 138.0506 189.4243 -54.3358 -207.8428 -62.1039 -337.6069 -1783.2558 -1906.2026 -1578.3116 -105.1925 -21.3295 25.2287 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON27 APULGAR 2024-10-11T00:00:00.000 0 Wavefunction CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4917228 RMSD=7.105e-09 Dipole=-2.2184437,0.2167449,0.0216959 Quadrupole=6.3784193,-0.9514372,-5.4269821,-16.7520065,22.0282954,4.2389733 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.9165986289 2.3138723735 3.3396177739 0 -1.670508008 -0.6086419524 3.7843881501 0 0.4422160716 -0.4641900336 3.306282912 0 -0.9383431971 -1.3327558138 1.8706731227 0 1.1581332569 1.4862869997 -0.4242894372 0 2.0037438375 3.5267021728 -0.8640524873 0 0.1657791384 -3.4937223682 -0.6564231761 0 3.2693238153 0.9089432613 -3.0336183507 0 -1.5385007089 2.7396016855 -1.2313446054 0 -1.4610407938 2.5323636412 0.2542157632 0 -0.3351522069 3.3122195433 -0.4646116318 0 -1.363722383 1.5796245494 -2.1918180393 0 -2.5291563495 3.7781404276 -1.7248474045 0 -1.2299538319 1.2108417805 0.8700158192 0 1.045434542 2.8187434053 -0.6092745143 0 -1.0251860908 1.0100356327 2.1698959884 0 2.4624409547 0.8717613579 -0.5350569444 0 -0.8018948122 -0.3446686504 2.7741757264 0 2.3060833323 -0.5490556971 -0.0372104435 0 2.9096982061 0.9086357757 -1.9370007485 0 1.3348172341 -1.3572735056 -0.632906976 0 3.0796737636 -1.0188493126 1.0188449269 0 1.1293644859 -2.6408022989 -0.1443286541 0 2.8750349155 -2.3223333865 1.4811754266 0 1.9031457736 -3.1343092411 0.9094328313 0 -0.7335361863 -2.9738116518 -1.597963692 0 -0.4672762867 -3.1431272907 -2.9514239841 0 -1.8840848073 -2.3293549011 -1.1552366791 0 -1.3788422476 -2.6493289884 -3.8855914846 0 -2.7876097653 -1.8393241486 -2.0969438919 0 -2.535873594 -1.9950757241 -3.4608320953 0 -2.0718741154 3.1944631959 0.8591309725 0 -0.349961921 4.3843659283 -0.3166897554 0 -0.6401888574 0.8391188078 -1.8592240012 0 -2.3244974962 1.0772260437 -2.3301322396 0 -1.0361227963 1.955624367 -3.1650691254 0 -3.5083859634 3.3131781769 -1.8748808654 0 -2.6449155352 4.5987515289 -1.0130448443 0 -2.2001300559 4.1940655523 -2.6815282146 0 -1.2359885093 0.3314522824 0.2373081981 0 3.1858387439 1.4251760176 0.0666620558 0 0.7385967635 -0.9748763788 -1.4497991224 0 3.8228354085 -0.3792055669 1.4794434606 0 3.4689173511 -2.7008293103 2.3047446403 0 1.7248356375 -4.1393764226 1.2724469821 0 0.4423351307 -3.64487036 -3.259010629 0 -2.0569266558 -2.2097585398 -0.0936275665 0 -1.1803727178 -2.7738649653 -4.9439076566 0 -3.6845288234 -1.33098025 -1.7628303477 0 -3.2383518864 -1.6076910256 -4.1895918141 Gaussian 16 11-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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.9166,2.3139,3.3396;-1.6705,-.6086,3.7844;.4422,-.4642,3.3063;-.9383,-1.3328,1.8707;1.1581,1.4863,-.4243;2.0037,3.5267,-.8641;.1658,-3.4937,-.6564;3.2693,.9089,-3.0336;-1.5385,2.7396,-1.2313;-1.461,2.5324,.2542;-.3352,3.3122,-.4646;-1.3637,1.5796,-2.1918;-2.5292,3.7781,-1.7248;-1.23,1.2108,.87;1.0454,2.8187,-.6093;-1.0252,1.01,2.1699;2.4624,.8718,-.5351;-.8019,-.3447,2.7742;2.3061,-.5491,-.0372;2.9097,.9086,-1.937;1.3348,-1.3573,-.6329;3.0797,-1.0188,1.0188;1.1294,-2.6408,-.1443;2.875,-2.3223,1.4812;1.9031,-3.1343,.9094;-.7335,-2.9738,-1.598;-.4673,-3.1431,-2.9514;-1.8841,-2.3294,-1.1552;-1.3788,-2.6493,-3.8856;-2.7876,-1.8393,-2.0969;-2.5359,-1.9951,-3.4608;-2.0719,3.1945,.8591;-.35,4.3844,-.3167;-.6402,.8391,-1.8592;-2.3245,1.0772,-2.3301;-1.0361,1.9556,-3.1651;-3.5084,3.3132,-1.8749;-2.6449,4.5988,-1.013;-2.2001,4.1941,-2.6815;-1.236,.3315,.2373;3.1858,1.4252,.0667;.7386,-.9749,-1.4498;3.8228,-.3792,1.4794;3.4689,-2.7008,2.3047;1.7248,-4.1394,1.2724;.4423,-3.6449,-3.259;-2.0569,-2.2098,-.0936;-1.1804,-2.7739,-4.9439;-3.6845,-1.331,-1.7628;-3.2384,-1.6077,-4.1896; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF85 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 3459.4787050794 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 -0.0665890549 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.050785 0.000000 3.092753 2.170957 0.000000 3.931433 2.173180 2.172861 0.000000 4.376803 5.486612 4.270137 4.196316 0.000000 5.260247 7.225593 5.979740 6.304675 2.252053 0.000000 7.132184 5.605037 4.995751 3.503581 5.083222 7.259999 0.000000 7.753316 8.555128 7.076184 6.839719 3.405738 3.627860 5.887827 0.000000 4.632678 6.032059 5.897252 5.154299 3.081229 3.647181 6.487637 5.451117 0.000000 3.140678 4.729895 4.681542 4.222001 2.900813 3.774118 6.307893 5.985123 1.501944 0.000000 3.975794 5.933829 5.393071 5.233850 2.359143 2.382434 6.827047 5.036644 1.537471 1.546775 0.000000 5.597841 6.371630 6.137402 5.016646 3.081010 4.110219 5.516852 4.756423 1.516115 2.626835 2.653881 0.000000 5.513006 7.094562 7.220713 6.448233 4.532124 4.620755 7.828422 6.600572 1.517731 2.570899 2.572728 2.531752 0.000000 2.722830 3.463838 3.396657 2.748862 2.730212 4.339009 5.139164 5.964311 2.616873 1.476154 2.645315 3.086863 3.874566 0.000000 4.438268 6.198999 5.145203 5.226898 1.349948 1.218390 6.373636 3.804006 2.658939 2.666467 1.473250 3.137498 3.865572 3.154527 0.000000 1.755002 2.375530 2.370229 2.363419 3.423959 4.971204 5.448882 6.747562 3.850108 2.485414 3.566066 4.411756 5.009327 1.331143 3.909307 0.000000 5.339541 6.158772 4.541142 4.713042 1.446074 2.714287 4.934251 2.625881 4.470031 4.332927 3.713129 4.229120 5.897346 3.965222 2.409181 4.415816 0.000000 2.720427 1.358197 1.358394 1.345827 4.174241 6.007980 4.756253 7.202558 5.108767 3.880978 4.907181 5.355338 6.342097 2.495731 4.986736 1.500079 4.804853 0.000000 5.475857 5.515564 3.828858 3.844543 2.368594 4.169758 3.692613 3.468725 5.198274 4.875582 4.697685 4.758265 6.704647 4.052636 3.641231 4.289457 1.513612 4.195854 0.000000 6.667679 7.484298 5.955262 5.859150 2.385363 2.970899 5.343195 1.154080 4.861775 5.151823 4.298162 4.333276 6.153065 5.010727 2.981082 5.688602 1.472021 6.127143 2.469498 0.000000 5.858937 5.394898 4.136611 3.381682 2.856672 4.934988 2.435491 3.826417 5.039689 4.871662 4.961984 4.282253 6.518827 3.928364 4.186098 4.362278 2.499941 4.147182 1.396935 3.052090 0.000000 5.697650 5.511871 3.534997 4.119297 3.471406 5.036364 4.174003 4.491638 6.365284 5.814969 5.711378 6.066646 7.873877 4.854540 4.638536 4.721352 2.523885 4.313036 1.390828 3.532862 2.426384 0.000000 6.393172 5.234862 4.137213 3.169642 4.136674 6.270618 1.384995 5.052535 6.103102 5.799197 6.138881 5.312222 7.555504 4.629302 5.479951 4.829735 3.777283 4.185649 2.402404 4.356808 1.388656 2.790593 0.000000 6.270941 5.376196 3.564032 3.958892 4.591747 6.361640 3.644386 5.565966 7.242945 6.623826 6.770493 6.832512 8.757833 5.450484 5.843637 5.175978 3.799693 4.370677 2.402856 4.703647 2.788002 1.398105 2.406460 0.000000 6.598442 5.235968 3.874112 3.499091 4.866597 6.893797 2.366332 5.810507 7.136574 6.622556 6.961014 6.520073 8.623613 5.357070 6.203304 5.228718 4.295109 4.310059 2.782450 5.045863 2.420675 2.423089 1.397390 1.389519 0.000000 7.236907 5.953289 5.633137 3.842714 4.984817 7.091404 1.401989 5.758453 5.781476 5.854724 6.399796 4.635038 6.987790 4.883511 6.139702 5.491162 5.111993 5.102222 4.189830 5.334932 2.796894 5.020970 2.386284 4.788247 3.642099 0.000000 8.340140 7.296749 6.867516 5.172231 5.519044 7.412805 2.406388 5.512550 6.221953 6.593549 6.919046 4.866724 7.325284 5.843126 6.581631 6.617246 5.526428 6.381679 4.786791 5.371201 3.436908 5.732054 3.268237 5.611834 4.530474 1.389754 0.000000 6.534471 5.235109 5.366160 3.323216 4.934420 7.035155 2.409670 6.369656 5.081293 5.079550 5.890969 4.077425 6.167826 4.130681 5.948367 4.790172 5.433604 4.533255 4.687959 5.837473 3.402808 5.575209 3.193714 5.440583 4.387930 1.391077 2.428139 0.000000 8.777852 7.942170 7.733960 5.921316 5.959881 7.662568 3.677823 5.915455 6.009250 6.632850 6.952155 4.555562 6.877819 6.126899 6.819911 7.084134 6.195128 7.070843 5.727116 5.903194 4.428692 6.825711 4.504245 6.855989 5.830858 2.398948 1.395514 2.795083 0.000000 7.092667 6.111674 6.443417 4.406629 5.424606 7.298721 3.678945 6.716902 4.824531 5.138034 5.934430 3.704817 5.635704 4.531297 6.213130 5.425026 6.111670 5.468534 5.643847 6.327415 4.401157 6.693753 4.449467 6.715786 5.720007 2.399013 2.795351 1.394023 2.416608 0.000000 8.211894 7.427265 7.550263 5.604973 5.914910 7.605355 4.172479 6.505087 5.327526 5.954373 6.479807 3.970241 6.028575 5.544328 6.643042 6.558809 6.462357 6.678761 6.103827 6.356717 4.835928 7.249476 4.984990 7.335425 6.332611 2.770672 2.420044 2.419161 1.395417 1.395643 0.000000 2.874529 4.814752 5.069018 4.775335 3.872723 4.437387 7.213586 6.993246 2.204875 1.085088 2.186862 3.523843 2.688258 2.154925 3.466265 2.754158 5.281924 4.219680 5.829569 6.153001 5.877927 6.657023 6.730913 7.435986 7.473732 6.773188 7.567041 5.882645 7.559272 5.881298 6.768212 0.000000 4.239883 6.594908 6.104259 6.149490 3.268760 2.564200 7.902258 5.706093 2.225863 2.233907 1.082404 3.522838 2.664452 3.500559 2.117525 4.245603 4.505073 5.667580 5.609932 5.033040 5.992070 6.537644 7.181302 7.655896 7.944202 7.478741 7.976136 6.937632 7.954151 6.917062 7.440505 2.400709 0.000000 5.411031 5.916750 5.436237 4.326438 2.389943 3.899212 4.568351 4.082691 2.193862 2.829753 2.855559 1.087414 3.496299 2.816869 2.884894 4.051079 3.373543 4.784965 3.731927 3.551419 3.198225 5.056946 4.264040 5.788769 5.470114 3.823011 4.132927 3.475932 4.101346 3.441218 3.767151 3.871282 3.877167 0.000000 5.971393 6.376301 6.465280 5.037480 3.991026 5.184882 5.467755 5.640394 2.142106 3.088986 3.526026 1.092989 2.775463 3.384793 4.165414 4.684333 5.116570 5.513081 5.417062 5.251645 4.711470 6.694344 5.525453 7.288224 6.790050 4.413404 4.652597 3.630308 4.147400 2.962282 3.280579 3.836393 4.346253 1.765034 0.000000 6.515641 7.434572 7.065365 6.015123 3.542162 4.123561 6.118272 4.432797 2.146228 3.493522 3.102286 1.093579 2.761332 4.107820 3.407336 5.418128 4.509065 6.373448 5.217975 4.263079 4.796717 6.579697 5.911121 7.428706 7.151803 5.181382 5.134832 4.808276 4.673564 4.313958 4.236126 4.336091 3.805636 1.763117 1.768788 0.000000 5.908212 7.126415 7.531283 6.497615 5.217102 5.608114 7.830583 7.284255 2.150250 3.055216 3.472502 2.775831 1.094345 4.140716 4.752211 5.275506 6.588355 6.505280 7.218167 6.854013 6.841947 8.398967 7.742960 9.152604 8.866069 6.877697 7.217422 5.915608 6.642997 5.207409 5.624818 3.090709 3.681174 3.787845 2.570667 3.101552 0.000000 5.210895 7.147152 7.336235 6.812562 4.949470 4.772999 8.574107 7.257798 2.174453 2.697678 2.700176 3.485124 1.092459 4.126253 4.117055 5.062955 6.340664 6.494395 7.208645 6.732339 7.173354 8.273871 8.210420 9.197413 9.175021 7.831936 8.272612 6.971208 7.898679 6.530239 7.034352 2.409449 2.407838 4.343937 3.773397 3.769024 1.772298 0.000000 6.437141 8.071838 8.033382 7.270516 4.868791 4.628299 8.294616 6.389908 2.157835 3.453418 3.028286 2.788314 1.093842 4.738600 4.088941 5.920714 6.114296 7.233248 7.056598 6.120353 6.892755 8.291174 8.014882 9.249262 9.134383 7.396180 7.543873 6.707046 6.996880 6.090046 6.247040 3.681294 3.008620 3.790154 3.139050 2.568919 1.771490 1.773539 0.000000 3.695446 3.695181 3.587203 2.350758 2.739192 4.681718 4.170812 5.597347 2.836836 2.212452 3.192048 2.734027 4.171570 1.083366 3.479685 2.059080 3.816656 2.661066 3.660181 4.716723 3.196578 4.589015 3.817701 5.048792 4.724132 3.813850 4.778246 3.072313 5.089574 3.545212 4.558363 3.046670 4.185459 2.237890 2.886656 3.775454 4.303002 4.664579 4.936492 0.000000 5.322782 6.445309 4.646753 5.279159 2.087189 2.584568 5.817145 3.144075 5.072664 4.780641 4.029958 5.081643 6.434836 4.493389 2.642016 4.725322 1.091622 5.134686 2.163874 2.087518 3.414338 2.625106 4.561336 4.017620 4.810870 6.122383 6.582058 6.426015 7.284107 7.142845 7.541839 5.603742 4.626624 4.323307 6.019094 5.343259 7.221273 6.725700 6.650410 4.558279 0.000000 6.041031 5.773615 4.792594 3.737077 2.699075 4.712526 2.702249 3.530133 4.362367 4.476919 4.527993 3.390548 5.774516 3.746211 3.897715 4.489209 2.686720 4.540070 2.152613 2.915247 1.081212 3.402467 2.152269 3.869189 3.403719 2.486940 2.900055 2.966452 3.635990 3.687845 3.975829 5.532928 5.584834 2.315007 3.790601 3.831399 6.050204 6.534848 6.072169 2.907200 3.748186 0.000000 5.759788 5.961731 3.843586 4.871462 3.768939 4.904812 5.257015 4.725826 6.768992 6.156116 5.890232 6.649478 8.240073 5.332010 4.722666 5.090189 2.733826 4.802672 2.151656 3.763568 3.407180 1.083321 3.873789 2.161961 3.405982 6.079715 6.758469 6.581304 7.809898 7.656401 8.212828 6.921235 6.582549 5.705226 7.377246 7.115645 8.867468 8.533719 8.631605 5.257341 2.378552 4.295092 0.000000 6.741732 5.742846 3.894426 4.635082 5.506296 7.139339 4.506431 6.447357 8.196124 7.476327 7.635250 7.867386 9.705233 6.280048 6.695555 5.829723 4.673422 4.900173 3.386306 5.597622 3.871605 2.152697 3.387487 1.083615 2.141598 5.741626 6.581531 6.384677 7.862804 7.698129 8.354488 8.218555 8.464972 6.837735 8.325830 8.479199 10.115351 10.083182 10.224509 5.967006 4.702453 4.952793 2.489240 0.000000 7.272880 5.504933 4.391878 3.915037 5.903233 7.963114 2.562824 6.812721 8.014903 7.463157 7.923838 7.365276 9.474560 6.125158 7.240020 5.906308 5.377977 4.799934 3.865676 6.098105 3.394493 3.411391 2.146524 2.160595 1.083390 3.954920 4.861991 4.711065 6.201485 6.083190 6.719792 8.268678 8.915398 6.339252 7.522541 8.028915 9.634981 10.033597 10.024247 5.461346 5.878154 4.289213 4.310839 2.485332 0.000000 8.994177 7.955643 7.295191 5.793600 5.905657 7.720445 2.621601 5.364689 6.985458 7.356889 7.537523 5.629928 8.141530 6.589640 7.011643 7.300328 5.648072 6.988475 4.841242 5.345092 3.595281 5.670237 3.343861 5.489672 4.446410 2.142912 1.083397 3.401276 2.168039 3.878523 3.410613 8.369995 8.587993 4.820521 5.551250 5.793117 8.120249 9.084755 8.292468 5.554472 6.655245 3.238809 6.674226 6.403654 4.735341 0.000000 5.792302 4.213300 4.566412 2.424632 4.909857 7.070331 2.627874 6.836577 5.104834 4.792056 5.796066 4.386611 6.224051 3.648698 5.930967 4.068796 5.487742 3.643894 4.668723 6.147338 3.538570 5.388926 3.215715 5.178506 4.188448 2.144334 3.400760 1.082216 3.877114 2.164346 3.407865 5.487585 6.815128 3.797385 3.984698 5.275055 5.981841 6.895424 6.908451 2.690950 6.381617 3.343514 6.355870 6.043864 4.459968 4.280830 0.000000 9.724785 9.006196 8.719692 6.969497 6.636600 8.153586 4.551136 6.083755 6.656553 7.433392 7.603875 5.153687 7.423634 7.048550 7.417583 8.059044 6.782230 8.100188 6.417229 6.271442 5.188221 7.535416 5.328091 7.611301 6.625677 3.381565 2.148221 3.879024 1.083943 3.400262 2.154857 8.372035 8.563936 4.781289 4.792885 5.055012 7.203518 8.482455 7.396643 6.040785 7.861397 4.373511 8.486809 8.611863 6.996279 2.496139 4.961026 0.000000 6.854295 5.945560 6.593729 4.554546 5.760214 7.534011 4.552632 7.415405 4.632230 4.892627 5.870520 3.747238 5.238267 4.406549 6.397144 5.293278 6.644150 5.465054 6.283041 6.966351 5.145022 7.320490 5.244878 7.384730 6.450976 3.381484 3.879091 2.146514 3.400051 1.083748 2.154911 5.473114 6.773171 3.739870 2.823291 4.447707 4.648848 6.066687 5.794271 3.572056 7.625312 4.448465 8.232784 8.342269 6.808908 4.962222 2.491501 4.297903 0.000000 8.801034 8.187832 8.428660 6.487869 6.563481 8.056102 5.256282 7.072451 5.526271 6.328216 6.819792 4.202894 5.965325 6.130042 7.124803 7.224519 7.211265 7.485026 7.007406 7.014598 5.798844 8.209263 6.042220 8.369099 7.400379 3.854468 3.401394 3.400316 2.152952 2.153137 1.083805 7.064769 7.697202 4.262387 3.391386 4.312386 5.444792 6.997324 6.083793 5.231365 8.281558 4.870630 9.138244 9.399937 7.802341 4.308542 4.305250 2.482787 2.482904 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:-3.8193,-1.3762,-1.0219;-1.6766,-3.0391,-2.4186;-1.3842,-3.1281,-.2693;.0252,-2.0368,-1.5118;-.9247,.7342,1.4929;-2.3272,1.9171,2.7989;3.2879,-1.3664,-.4256;1.1334,2.0188,3.8831;-1.7243,2.7434,-.702;-2.3567,1.4019,-.9398;-2.5343,2.094,.432;-.2192,2.8889,-.5932;-2.3932,3.9387,-1.3557;-1.573,.1608,-1.0965;-1.9441,1.5975,1.6873;-2.1001,-1.0588,-1.1767;-.2574,.1679,2.6441;-1.283,-2.3055,-1.3455;.6457,-.9259,2.116;.5092,1.2161,3.3373;1.5757,-.598,1.1266;.517,-2.2332,2.5733;2.3657,-1.6011,.5807;1.3381,-3.2252,2.0289;2.2581,-2.9186,1.0338;3.3032,-.0942,-1.0145;4.2025,.8562,-.546;2.4408,.1755,-2.0722;4.2346,2.1122,-1.1534;2.4808,1.4337,-2.6712;3.3734,2.4033,-2.212;-3.2835,1.4065,-1.5041;-3.5112,2.526,.6074;.2695,2.0479,-.107;.2067,2.9967,-1.594;.0218,3.7916,-.0247;-1.9935,4.0801,-2.3646;-3.4751,3.8072,-1.431;-2.1945,4.8479,-.7808;-.4939,.2295,-1.1647;-.9958,-.2305,3.3425;1.6595,.4223,.7789;-.2149,-2.4771,3.3337;1.2472,-4.2484,2.374;2.8862,-3.6835,.5931;4.8546,.6122,.284;1.7491,-.5861,-2.4077;4.9305,2.8619,-.7948;1.8095,1.656,-3.4925;3.3973,3.382,-2.6771; 0.1528954 0.1307691 0.1165905 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= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.44D-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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49172275845 -1928.49172275845 -0.000000000002 -1928.49172276 2 1.921687569267e+03 -1.144598268287e+04 4.136372745517e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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 4.6650 265.78 0.0631 0.000 116 117 0.56230 116 118 -0.37945 -1928.32028813 2 Singlet-A 4.7661 260.14 0.0160 0.000 116 117 0.41527 116 118 0.56107 3 Singlet-A 5.1037 242.93 0.0074 0.000 114 120 0.11688 115 117 -0.44488 115 118 0.46191 115 119 -0.14898 116 120 -0.13851 4 Singlet-A 5.2178 237.62 0.0105 0.000 114 117 -0.21774 115 117 0.50341 115 118 0.32682 115 119 -0.12276 116 120 -0.19469 5 Singlet-A 5.2641 235.53 0.0612 0.000 111 117 -0.17323 113 117 0.21226 114 117 0.54412 115 117 0.19836 115 118 0.13634 6 Singlet-A 5.2767 234.96 0.0027 0.000 115 118 0.24281 116 119 -0.44326 116 120 0.45995 116 122 -0.10362 7 Singlet-A 5.3244 232.86 0.0168 0.000 115 118 0.20088 115 119 0.11316 116 119 0.51633 116 120 0.36958 8 Singlet-A 5.3976 229.70 0.0329 0.000 111 117 -0.11749 114 117 -0.15414 114 118 0.56587 115 119 0.15448 116 121 0.22666 116 122 -0.11862 9 Singlet-A 5.4133 229.04 0.0490 0.000 113 117 0.60255 114 117 -0.25460 114 118 -0.17105 10 Singlet-A 5.4584 227.14 0.0154 0.000 112 117 0.13090 113 118 -0.27059 113 120 0.13366 114 117 0.12524 114 119 0.10219 114 120 -0.22403 115 118 0.19904 115 119 0.36066 115 120 0.15129 116 119 -0.10118 116 120 -0.22165 PT79376.200S 2024-10-11T18:53:42.000 -101.57352 -24.72977 -24.72450 -24.72363 -19.19280 -19.17191 -19.13259 -14.33592 -10.44834 -10.32656 -10.29135 -10.25697 -10.24940 -10.23983 -10.23560 -10.21299 -10.20923 -10.20562 -10.20393 -10.20314 -10.18501 -10.18379 -10.18212 -10.18203 -10.18165 -10.18116 -10.18075 -10.18016 -10.17746 -10.16005 -10.15856 -9.48804 -7.25273 -7.24282 -7.24247 -1.33256 -1.24680 -1.24037 -1.13502 -1.08645 -1.04484 -0.93541 -0.91085 -0.89147 -0.87970 -0.86342 -0.81704 -0.79631 -0.76999 -0.75802 -0.75392 -0.74831 -0.73730 -0.72579 -0.69423 -0.67782 -0.64775 -0.64298 -0.62421 -0.62129 -0.61498 -0.61085 -0.60744 -0.59101 -0.56078 -0.55713 -0.55050 -0.54730 -0.51790 -0.50935 -0.50707 -0.49459 -0.49021 -0.48735 -0.48294 -0.48013 -0.47723 -0.46814 -0.46004 -0.45341 -0.45287 -0.44870 -0.44529 -0.44225 -0.43846 -0.43046 -0.42907 -0.42411 -0.42189 -0.41524 -0.40807 -0.40180 -0.39813 -0.39233 -0.38636 -0.38340 -0.38259 -0.37809 -0.37310 -0.37127 -0.36717 -0.36166 -0.35665 -0.35052 -0.34745 -0.33837 -0.33724 -0.33687 -0.32880 -0.30830 -0.28931 -0.27120 -0.26772 -0.26430 -0.25796 -0.24286 -0.04837 -0.04442 -0.02174 -0.02012 -0.01843 -0.01620 -0.00573 0.00171 0.00288 0.01097 0.01558 0.01697 0.01982 0.02804 0.03246 0.03326 0.03562 0.03732 0.04530 0.04992 0.05053 0.05156 0.05625 0.06005 0.06071 0.06673 0.07028 0.07149 0.07660 0.07996 0.08100 0.08361 0.08973 0.09014 0.09377 0.10006 0.10170 0.10332 0.10487 0.10654 0.11087 0.11522 0.11641 0.11997 0.12156 0.12308 0.12549 0.12928 0.13166 0.13591 0.13624 0.13874 0.14029 0.14154 0.14321 0.14511 0.14810 0.15275 0.15645 0.15809 0.15883 0.16169 0.16375 0.16612 0.16747 0.17117 0.17564 0.17729 0.17887 0.18136 0.18378 0.18500 0.18850 0.18960 0.19211 0.19378 0.19785 0.19918 0.20210 0.20242 0.20590 0.20858 0.21100 0.21193 0.21322 0.21462 0.21721 0.21842 0.21967 0.22299 0.22657 0.22892 0.23067 0.23194 0.23334 0.23536 0.23618 0.23810 0.24247 0.24469 0.24574 0.24738 0.24830 0.25206 0.25276 0.25507 0.25619 0.25996 0.26283 0.26425 0.26614 0.26749 0.26928 0.27173 0.27296 0.27525 0.28089 0.28115 0.28360 0.28612 0.29147 0.29351 0.29544 0.29827 0.29945 0.30222 0.30867 0.31041 0.31198 0.31467 0.31842 0.32317 0.32414 0.32673 0.33182 0.33382 0.33632 0.33936 0.34464 0.34790 0.34914 0.35194 0.35376 0.35594 0.36149 0.36722 0.36796 0.37064 0.37379 0.37781 0.38118 0.38566 0.38920 0.39109 0.39317 0.39801 0.40111 0.40676 0.40872 0.41166 0.41707 0.42103 0.42898 0.43657 0.43840 0.44210 0.44502 0.45167 0.45648 0.46208 0.46831 0.47202 0.47950 0.48338 0.48784 0.49260 0.49786 0.50348 0.50745 0.51198 0.51691 0.52366 0.53214 0.53886 0.54453 0.55259 0.55500 0.56222 0.56478 0.56677 0.57374 0.57569 0.58257 0.58498 0.58894 0.59126 0.59629 0.60435 0.60741 0.61514 0.61963 0.62134 0.62599 0.62984 0.63766 0.64257 0.64352 0.64893 0.65345 0.65625 0.65749 0.66193 0.66834 0.66988 0.67660 0.68055 0.68256 0.68497 0.68908 0.69054 0.69256 0.70080 0.70245 0.70528 0.70883 0.71077 0.71615 0.71729 0.72028 0.72319 0.72772 0.73249 0.73775 0.74402 0.74453 0.75167 0.75326 0.75747 0.76205 0.76889 0.77025 0.77445 0.78307 0.78578 0.78956 0.79086 0.79707 0.79960 0.80508 0.81078 0.81267 0.82042 0.82355 0.82998 0.83447 0.83961 0.84272 0.84789 0.85013 0.85632 0.86024 0.86964 0.87232 0.87974 0.88078 0.89150 0.89275 0.89762 0.90353 0.91362 0.91736 0.92011 0.92143 0.92915 0.94021 0.94502 0.95712 0.95899 0.96990 0.96997 0.97856 0.98517 0.99328 0.99494 1.00090 1.01052 1.02000 1.02519 1.02969 1.03467 1.04109 1.04596 1.05115 1.06288 1.06617 1.07331 1.07625 1.08075 1.08770 1.09438 1.10574 1.10958 1.11554 1.12285 1.13362 1.14603 1.14769 1.15770 1.16846 1.17779 1.18518 1.18908 1.19682 1.20908 1.21393 1.21765 1.23326 1.23908 1.25683 1.25944 1.26943 1.27834 1.29049 1.30434 1.31366 1.31643 1.32462 1.33783 1.34992 1.36960 1.37292 1.37887 1.38491 1.38831 1.39662 1.40857 1.41576 1.43056 1.43359 1.44517 1.44735 1.45372 1.46659 1.47512 1.47810 1.48300 1.48996 1.49301 1.49883 1.51266 1.51759 1.52246 1.52282 1.52866 1.53444 1.54059 1.54547 1.55007 1.55366 1.56004 1.56902 1.57257 1.57573 1.58080 1.58490 1.58869 1.59201 1.60357 1.60453 1.61053 1.61736 1.62299 1.62324 1.63993 1.65089 1.65478 1.65915 1.66245 1.66914 1.67562 1.68268 1.68348 1.68621 1.69370 1.69991 1.70758 1.71515 1.71691 1.72897 1.73488 1.73730 1.75174 1.76040 1.76166 1.76489 1.77085 1.78125 1.79070 1.79628 1.80023 1.81047 1.81533 1.82549 1.83069 1.84063 1.84629 1.85453 1.85975 1.87696 1.87722 1.88826 1.89425 1.89908 1.90629 1.90985 1.92631 1.92737 1.93084 1.93700 1.94229 1.94636 1.95787 1.96560 1.96866 1.97864 1.98368 1.98920 1.99935 2.00195 2.00815 2.01446 2.02255 2.02544 2.03422 2.04037 2.04573 2.05129 2.05746 2.06677 2.07998 2.08564 2.08872 2.10173 2.10589 2.11294 2.11599 2.11917 2.12598 2.13260 2.14747 2.15332 2.16879 2.18551 2.19731 2.20020 2.21893 2.23388 2.23752 2.24619 2.26552 2.27335 2.29055 2.29939 2.30717 2.32565 2.33737 2.34196 2.35617 2.36515 2.39201 2.41461 2.41981 2.42721 2.43430 2.44703 2.45335 2.46432 2.47503 2.48528 2.48926 2.49853 2.51003 2.51665 2.53001 2.53686 2.55795 2.56541 2.58095 2.58884 2.61754 2.62261 2.63180 2.65375 2.65833 2.66437 2.67061 2.68067 2.69269 2.71659 2.71993 2.72974 2.73937 2.74613 2.75315 2.75533 2.76819 2.77112 2.77415 2.78205 2.78339 2.79024 2.79128 2.79893 2.80487 2.81094 2.81476 2.82188 2.82234 2.82820 2.83498 2.84512 2.84704 2.85473 2.85739 2.87539 2.88665 2.89226 2.89632 2.90240 2.90543 2.91164 2.92598 2.93408 2.94027 2.94111 2.95363 2.96142 2.97102 2.98144 2.98244 2.98493 3.00062 3.01599 3.03529 3.03721 3.04868 3.07367 3.07970 3.09530 3.11085 3.11784 3.12438 3.13249 3.14502 3.14860 3.16453 3.16593 3.18470 3.19300 3.20304 3.22453 3.23764 3.25506 3.26862 3.29493 3.32970 3.33606 3.34858 3.35525 3.38077 3.38443 3.40853 3.43380 3.44551 3.44970 3.53522 3.54568 3.55270 3.56396 3.58394 3.60577 3.63632 3.64104 3.66946 3.67838 3.69757 3.70574 3.71733 3.73952 3.74010 3.74407 3.76452 3.77253 3.78453 3.80003 3.81184 3.83208 3.85268 3.86702 3.89039 3.90243 3.92037 3.95468 3.99373 4.00736 4.01478 4.02525 4.03606 4.03780 4.09950 4.10215 4.11274 4.13837 4.15477 4.15817 4.16192 4.17619 4.18382 4.19477 4.19865 4.26085 4.31425 4.37676 4.55660 4.57841 4.65510 4.70936 4.84019 4.85652 4.92290 4.96677 5.10332 5.14300 5.17059 5.23530 5.45075 5.47104 5.65191 5.87693 5.88568 6.33115 6.37922 6.38937 6.41346 6.43604 6.47194 6.50196 6.73124 6.81795 9.81875 23.52041 23.61806 23.64542 23.68071 23.79532 23.81128 23.87866 23.88448 23.94986 23.95828 23.96764 23.97976 23.99089 24.00662 24.02919 24.07787 24.08244 24.09379 24.10084 24.18450 24.19699 24.22436 24.34638 25.92953 26.21921 26.73719 35.86978 49.94340 49.99003 50.01287 66.75917 66.78304 66.83211 215.81930 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 0.444258 -0.075966 -0.038039 -0.052674 0.167761 -0.328229 -0.093112 -0.325149 -0.158443 -0.030763 -0.212568 -0.799543 -0.165078 -0.078338 -0.066298 -0.091157 0.273728 -0.122364 0.588885 -0.365001 -0.084980 -0.503284 -0.509002 -0.050928 -0.016110 -0.259235 -0.173275 0.107768 -0.155366 -0.098982 -0.208578 0.212005 0.212589 0.136808 0.180710 0.171992 0.170342 0.163786 0.173042 0.209902 0.260335 0.232713 0.162953 0.172804 0.166919 0.166455 0.181990 0.169973 0.170297 0.164446 -0.00000 -0.8955 1.7159 -5.3250 5.6658 -191.2977 -184.4917 -205.7627 -3.8386 2.1442 -36.6742 2.5530 9.3590 -11.9120 -3.8386 2.1442 -36.6742 -54.6058 -43.6646 -122.2916 10.4049 30.0948 -23.5851 -30.9422 -91.6532 -46.4254 9.5053 -6256.4496 -4649.5577 -4177.8573 138.0507 189.4243 -54.3357 -207.8428 -62.1037 -337.6069 -1783.2558 -1906.2027 -1578.3116 -105.1925 -21.3295 25.2289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON27 APULGAR 2024-10-11T00:00:00.000 0 Electronic spectrum CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4917228 RMSD=3.936e-09 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.9165986289 2.3138723735 3.3396177739 0 -1.670508008 -0.6086419524 3.7843881501 0 0.4422160716 -0.4641900336 3.306282912 0 -0.9383431971 -1.3327558138 1.8706731227 0 1.1581332569 1.4862869997 -0.4242894372 0 2.0037438375 3.5267021728 -0.8640524873 0 0.1657791384 -3.4937223682 -0.6564231761 0 3.2693238153 0.9089432613 -3.0336183507 0 -1.5385007089 2.7396016855 -1.2313446054 0 -1.4610407938 2.5323636412 0.2542157632 0 -0.3351522069 3.3122195433 -0.4646116318 0 -1.363722383 1.5796245494 -2.1918180393 0 -2.5291563495 3.7781404276 -1.7248474045 0 -1.2299538319 1.2108417805 0.8700158192 0 1.045434542 2.8187434053 -0.6092745143 0 -1.0251860908 1.0100356327 2.1698959884 0 2.4624409547 0.8717613579 -0.5350569444 0 -0.8018948122 -0.3446686504 2.7741757264 0 2.3060833323 -0.5490556971 -0.0372104435 0 2.9096982061 0.9086357757 -1.9370007485 0 1.3348172341 -1.3572735056 -0.632906976 0 3.0796737636 -1.0188493126 1.0188449269 0 1.1293644859 -2.6408022989 -0.1443286541 0 2.8750349155 -2.3223333865 1.4811754266 0 1.9031457736 -3.1343092411 0.9094328313 0 -0.7335361863 -2.9738116518 -1.597963692 0 -0.4672762867 -3.1431272907 -2.9514239841 0 -1.8840848073 -2.3293549011 -1.1552366791 0 -1.3788422476 -2.6493289884 -3.8855914846 0 -2.7876097653 -1.8393241486 -2.0969438919 0 -2.535873594 -1.9950757241 -3.4608320953 0 -2.0718741154 3.1944631959 0.8591309725 0 -0.349961921 4.3843659283 -0.3166897554 0 -0.6401888574 0.8391188078 -1.8592240012 0 -2.3244974962 1.0772260437 -2.3301322396 0 -1.0361227963 1.955624367 -3.1650691254 0 -3.5083859634 3.3131781769 -1.8748808654 0 -2.6449155352 4.5987515289 -1.0130448443 0 -2.2001300559 4.1940655523 -2.6815282146 0 -1.2359885093 0.3314522824 0.2373081981 0 3.1858387439 1.4251760176 0.0666620558 0 0.7385967635 -0.9748763788 -1.4497991224 0 3.8228354085 -0.3792055669 1.4794434606 0 3.4689173511 -2.7008293103 2.3047446403 0 1.7248356375 -4.1393764226 1.2724469821 0 0.4423351307 -3.64487036 -3.259010629 0 -2.0569266558 -2.2097585398 -0.0936275665 0 -1.1803727178 -2.7738649653 -4.9439076566 0 -3.6845288234 -1.33098025 -1.7628303477 0 -3.2383518864 -1.6076910256 -4.1895918141 Gaussian 16 11-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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.9166,2.3139,3.3396;-1.6705,-.6086,3.7844;.4422,-.4642,3.3063;-.9383,-1.3328,1.8707;1.1581,1.4863,-.4243;2.0037,3.5267,-.8641;.1658,-3.4937,-.6564;3.2693,.9089,-3.0336;-1.5385,2.7396,-1.2313;-1.461,2.5324,.2542;-.3352,3.3122,-.4646;-1.3637,1.5796,-2.1918;-2.5292,3.7781,-1.7248;-1.23,1.2108,.87;1.0454,2.8187,-.6093;-1.0252,1.01,2.1699;2.4624,.8718,-.5351;-.8019,-.3447,2.7742;2.3061,-.5491,-.0372;2.9097,.9086,-1.937;1.3348,-1.3573,-.6329;3.0797,-1.0188,1.0188;1.1294,-2.6408,-.1443;2.875,-2.3223,1.4812;1.9031,-3.1343,.9094;-.7335,-2.9738,-1.598;-.4673,-3.1431,-2.9514;-1.8841,-2.3294,-1.1552;-1.3788,-2.6493,-3.8856;-2.7876,-1.8393,-2.0969;-2.5359,-1.9951,-3.4608;-2.0719,3.1945,.8591;-.35,4.3844,-.3167;-.6402,.8391,-1.8592;-2.3245,1.0772,-2.3301;-1.0361,1.9556,-3.1651;-3.5084,3.3132,-1.8749;-2.6449,4.5988,-1.013;-2.2001,4.1941,-2.6815;-1.236,.3315,.2373;3.1858,1.4252,.0667;.7386,-.9749,-1.4498;3.8228,-.3792,1.4794;3.4689,-2.7008,2.3047;1.7248,-4.1394,1.2724;.4423,-3.6449,-3.259;-2.0569,-2.2098,-.0936;-1.1804,-2.7739,-4.9439;-3.6845,-1.331,-1.7628;-3.2384,-1.6077,-4.1896; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF85 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 3459.4787050794 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 -0.0665890549 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.050785 0.000000 3.092753 2.170957 0.000000 3.931433 2.173180 2.172861 0.000000 4.376803 5.486612 4.270137 4.196316 0.000000 5.260247 7.225593 5.979740 6.304675 2.252053 0.000000 7.132184 5.605037 4.995751 3.503581 5.083222 7.259999 0.000000 7.753316 8.555128 7.076184 6.839719 3.405738 3.627860 5.887827 0.000000 4.632678 6.032059 5.897252 5.154299 3.081229 3.647181 6.487637 5.451117 0.000000 3.140678 4.729895 4.681542 4.222001 2.900813 3.774118 6.307893 5.985123 1.501944 0.000000 3.975794 5.933829 5.393071 5.233850 2.359143 2.382434 6.827047 5.036644 1.537471 1.546775 0.000000 5.597841 6.371630 6.137402 5.016646 3.081010 4.110219 5.516852 4.756423 1.516115 2.626835 2.653881 0.000000 5.513006 7.094562 7.220713 6.448233 4.532124 4.620755 7.828422 6.600572 1.517731 2.570899 2.572728 2.531752 0.000000 2.722830 3.463838 3.396657 2.748862 2.730212 4.339009 5.139164 5.964311 2.616873 1.476154 2.645315 3.086863 3.874566 0.000000 4.438268 6.198999 5.145203 5.226898 1.349948 1.218390 6.373636 3.804006 2.658939 2.666467 1.473250 3.137498 3.865572 3.154527 0.000000 1.755002 2.375530 2.370229 2.363419 3.423959 4.971204 5.448882 6.747562 3.850108 2.485414 3.566066 4.411756 5.009327 1.331143 3.909307 0.000000 5.339541 6.158772 4.541142 4.713042 1.446074 2.714287 4.934251 2.625881 4.470031 4.332927 3.713129 4.229120 5.897346 3.965222 2.409181 4.415816 0.000000 2.720427 1.358197 1.358394 1.345827 4.174241 6.007980 4.756253 7.202558 5.108767 3.880978 4.907181 5.355338 6.342097 2.495731 4.986736 1.500079 4.804853 0.000000 5.475857 5.515564 3.828858 3.844543 2.368594 4.169758 3.692613 3.468725 5.198274 4.875582 4.697685 4.758265 6.704647 4.052636 3.641231 4.289457 1.513612 4.195854 0.000000 6.667679 7.484298 5.955262 5.859150 2.385363 2.970899 5.343195 1.154080 4.861775 5.151823 4.298162 4.333276 6.153065 5.010727 2.981082 5.688602 1.472021 6.127143 2.469498 0.000000 5.858937 5.394898 4.136611 3.381682 2.856672 4.934988 2.435491 3.826417 5.039689 4.871662 4.961984 4.282253 6.518827 3.928364 4.186098 4.362278 2.499941 4.147182 1.396935 3.052090 0.000000 5.697650 5.511871 3.534997 4.119297 3.471406 5.036364 4.174003 4.491638 6.365284 5.814969 5.711378 6.066646 7.873877 4.854540 4.638536 4.721352 2.523885 4.313036 1.390828 3.532862 2.426384 0.000000 6.393172 5.234862 4.137213 3.169642 4.136674 6.270618 1.384995 5.052535 6.103102 5.799197 6.138881 5.312222 7.555504 4.629302 5.479951 4.829735 3.777283 4.185649 2.402404 4.356808 1.388656 2.790593 0.000000 6.270941 5.376196 3.564032 3.958892 4.591747 6.361640 3.644386 5.565966 7.242945 6.623826 6.770493 6.832512 8.757833 5.450484 5.843637 5.175978 3.799693 4.370677 2.402856 4.703647 2.788002 1.398105 2.406460 0.000000 6.598442 5.235968 3.874112 3.499091 4.866597 6.893797 2.366332 5.810507 7.136574 6.622556 6.961014 6.520073 8.623613 5.357070 6.203304 5.228718 4.295109 4.310059 2.782450 5.045863 2.420675 2.423089 1.397390 1.389519 0.000000 7.236907 5.953289 5.633137 3.842714 4.984817 7.091404 1.401989 5.758453 5.781476 5.854724 6.399796 4.635038 6.987790 4.883511 6.139702 5.491162 5.111993 5.102222 4.189830 5.334932 2.796894 5.020970 2.386284 4.788247 3.642099 0.000000 8.340140 7.296749 6.867516 5.172231 5.519044 7.412805 2.406388 5.512550 6.221953 6.593549 6.919046 4.866724 7.325284 5.843126 6.581631 6.617246 5.526428 6.381679 4.786791 5.371201 3.436908 5.732054 3.268237 5.611834 4.530474 1.389754 0.000000 6.534471 5.235109 5.366160 3.323216 4.934420 7.035155 2.409670 6.369656 5.081293 5.079550 5.890969 4.077425 6.167826 4.130681 5.948367 4.790172 5.433604 4.533255 4.687959 5.837473 3.402808 5.575209 3.193714 5.440583 4.387930 1.391077 2.428139 0.000000 8.777852 7.942170 7.733960 5.921316 5.959881 7.662568 3.677823 5.915455 6.009250 6.632850 6.952155 4.555562 6.877819 6.126899 6.819911 7.084134 6.195128 7.070843 5.727116 5.903194 4.428692 6.825711 4.504245 6.855989 5.830858 2.398948 1.395514 2.795083 0.000000 7.092667 6.111674 6.443417 4.406629 5.424606 7.298721 3.678945 6.716902 4.824531 5.138034 5.934430 3.704817 5.635704 4.531297 6.213130 5.425026 6.111670 5.468534 5.643847 6.327415 4.401157 6.693753 4.449467 6.715786 5.720007 2.399013 2.795351 1.394023 2.416608 0.000000 8.211894 7.427265 7.550263 5.604973 5.914910 7.605355 4.172479 6.505087 5.327526 5.954373 6.479807 3.970241 6.028575 5.544328 6.643042 6.558809 6.462357 6.678761 6.103827 6.356717 4.835928 7.249476 4.984990 7.335425 6.332611 2.770672 2.420044 2.419161 1.395417 1.395643 0.000000 2.874529 4.814752 5.069018 4.775335 3.872723 4.437387 7.213586 6.993246 2.204875 1.085088 2.186862 3.523843 2.688258 2.154925 3.466265 2.754158 5.281924 4.219680 5.829569 6.153001 5.877927 6.657023 6.730913 7.435986 7.473732 6.773188 7.567041 5.882645 7.559272 5.881298 6.768212 0.000000 4.239883 6.594908 6.104259 6.149490 3.268760 2.564200 7.902258 5.706093 2.225863 2.233907 1.082404 3.522838 2.664452 3.500559 2.117525 4.245603 4.505073 5.667580 5.609932 5.033040 5.992070 6.537644 7.181302 7.655896 7.944202 7.478741 7.976136 6.937632 7.954151 6.917062 7.440505 2.400709 0.000000 5.411031 5.916750 5.436237 4.326438 2.389943 3.899212 4.568351 4.082691 2.193862 2.829753 2.855559 1.087414 3.496299 2.816869 2.884894 4.051079 3.373543 4.784965 3.731927 3.551419 3.198225 5.056946 4.264040 5.788769 5.470114 3.823011 4.132927 3.475932 4.101346 3.441218 3.767151 3.871282 3.877167 0.000000 5.971393 6.376301 6.465280 5.037480 3.991026 5.184882 5.467755 5.640394 2.142106 3.088986 3.526026 1.092989 2.775463 3.384793 4.165414 4.684333 5.116570 5.513081 5.417062 5.251645 4.711470 6.694344 5.525453 7.288224 6.790050 4.413404 4.652597 3.630308 4.147400 2.962282 3.280579 3.836393 4.346253 1.765034 0.000000 6.515641 7.434572 7.065365 6.015123 3.542162 4.123561 6.118272 4.432797 2.146228 3.493522 3.102286 1.093579 2.761332 4.107820 3.407336 5.418128 4.509065 6.373448 5.217975 4.263079 4.796717 6.579697 5.911121 7.428706 7.151803 5.181382 5.134832 4.808276 4.673564 4.313958 4.236126 4.336091 3.805636 1.763117 1.768788 0.000000 5.908212 7.126415 7.531283 6.497615 5.217102 5.608114 7.830583 7.284255 2.150250 3.055216 3.472502 2.775831 1.094345 4.140716 4.752211 5.275506 6.588355 6.505280 7.218167 6.854013 6.841947 8.398967 7.742960 9.152604 8.866069 6.877697 7.217422 5.915608 6.642997 5.207409 5.624818 3.090709 3.681174 3.787845 2.570667 3.101552 0.000000 5.210895 7.147152 7.336235 6.812562 4.949470 4.772999 8.574107 7.257798 2.174453 2.697678 2.700176 3.485124 1.092459 4.126253 4.117055 5.062955 6.340664 6.494395 7.208645 6.732339 7.173354 8.273871 8.210420 9.197413 9.175021 7.831936 8.272612 6.971208 7.898679 6.530239 7.034352 2.409449 2.407838 4.343937 3.773397 3.769024 1.772298 0.000000 6.437141 8.071838 8.033382 7.270516 4.868791 4.628299 8.294616 6.389908 2.157835 3.453418 3.028286 2.788314 1.093842 4.738600 4.088941 5.920714 6.114296 7.233248 7.056598 6.120353 6.892755 8.291174 8.014882 9.249262 9.134383 7.396180 7.543873 6.707046 6.996880 6.090046 6.247040 3.681294 3.008620 3.790154 3.139050 2.568919 1.771490 1.773539 0.000000 3.695446 3.695181 3.587203 2.350758 2.739192 4.681718 4.170812 5.597347 2.836836 2.212452 3.192048 2.734027 4.171570 1.083366 3.479685 2.059080 3.816656 2.661066 3.660181 4.716723 3.196578 4.589015 3.817701 5.048792 4.724132 3.813850 4.778246 3.072313 5.089574 3.545212 4.558363 3.046670 4.185459 2.237890 2.886656 3.775454 4.303002 4.664579 4.936492 0.000000 5.322782 6.445309 4.646753 5.279159 2.087189 2.584568 5.817145 3.144075 5.072664 4.780641 4.029958 5.081643 6.434836 4.493389 2.642016 4.725322 1.091622 5.134686 2.163874 2.087518 3.414338 2.625106 4.561336 4.017620 4.810870 6.122383 6.582058 6.426015 7.284107 7.142845 7.541839 5.603742 4.626624 4.323307 6.019094 5.343259 7.221273 6.725700 6.650410 4.558279 0.000000 6.041031 5.773615 4.792594 3.737077 2.699075 4.712526 2.702249 3.530133 4.362367 4.476919 4.527993 3.390548 5.774516 3.746211 3.897715 4.489209 2.686720 4.540070 2.152613 2.915247 1.081212 3.402467 2.152269 3.869189 3.403719 2.486940 2.900055 2.966452 3.635990 3.687845 3.975829 5.532928 5.584834 2.315007 3.790601 3.831399 6.050204 6.534848 6.072169 2.907200 3.748186 0.000000 5.759788 5.961731 3.843586 4.871462 3.768939 4.904812 5.257015 4.725826 6.768992 6.156116 5.890232 6.649478 8.240073 5.332010 4.722666 5.090189 2.733826 4.802672 2.151656 3.763568 3.407180 1.083321 3.873789 2.161961 3.405982 6.079715 6.758469 6.581304 7.809898 7.656401 8.212828 6.921235 6.582549 5.705226 7.377246 7.115645 8.867468 8.533719 8.631605 5.257341 2.378552 4.295092 0.000000 6.741732 5.742846 3.894426 4.635082 5.506296 7.139339 4.506431 6.447357 8.196124 7.476327 7.635250 7.867386 9.705233 6.280048 6.695555 5.829723 4.673422 4.900173 3.386306 5.597622 3.871605 2.152697 3.387487 1.083615 2.141598 5.741626 6.581531 6.384677 7.862804 7.698129 8.354488 8.218555 8.464972 6.837735 8.325830 8.479199 10.115351 10.083182 10.224509 5.967006 4.702453 4.952793 2.489240 0.000000 7.272880 5.504933 4.391878 3.915037 5.903233 7.963114 2.562824 6.812721 8.014903 7.463157 7.923838 7.365276 9.474560 6.125158 7.240020 5.906308 5.377977 4.799934 3.865676 6.098105 3.394493 3.411391 2.146524 2.160595 1.083390 3.954920 4.861991 4.711065 6.201485 6.083190 6.719792 8.268678 8.915398 6.339252 7.522541 8.028915 9.634981 10.033597 10.024247 5.461346 5.878154 4.289213 4.310839 2.485332 0.000000 8.994177 7.955643 7.295191 5.793600 5.905657 7.720445 2.621601 5.364689 6.985458 7.356889 7.537523 5.629928 8.141530 6.589640 7.011643 7.300328 5.648072 6.988475 4.841242 5.345092 3.595281 5.670237 3.343861 5.489672 4.446410 2.142912 1.083397 3.401276 2.168039 3.878523 3.410613 8.369995 8.587993 4.820521 5.551250 5.793117 8.120249 9.084755 8.292468 5.554472 6.655245 3.238809 6.674226 6.403654 4.735341 0.000000 5.792302 4.213300 4.566412 2.424632 4.909857 7.070331 2.627874 6.836577 5.104834 4.792056 5.796066 4.386611 6.224051 3.648698 5.930967 4.068796 5.487742 3.643894 4.668723 6.147338 3.538570 5.388926 3.215715 5.178506 4.188448 2.144334 3.400760 1.082216 3.877114 2.164346 3.407865 5.487585 6.815128 3.797385 3.984698 5.275055 5.981841 6.895424 6.908451 2.690950 6.381617 3.343514 6.355870 6.043864 4.459968 4.280830 0.000000 9.724785 9.006196 8.719692 6.969497 6.636600 8.153586 4.551136 6.083755 6.656553 7.433392 7.603875 5.153687 7.423634 7.048550 7.417583 8.059044 6.782230 8.100188 6.417229 6.271442 5.188221 7.535416 5.328091 7.611301 6.625677 3.381565 2.148221 3.879024 1.083943 3.400262 2.154857 8.372035 8.563936 4.781289 4.792885 5.055012 7.203518 8.482455 7.396643 6.040785 7.861397 4.373511 8.486809 8.611863 6.996279 2.496139 4.961026 0.000000 6.854295 5.945560 6.593729 4.554546 5.760214 7.534011 4.552632 7.415405 4.632230 4.892627 5.870520 3.747238 5.238267 4.406549 6.397144 5.293278 6.644150 5.465054 6.283041 6.966351 5.145022 7.320490 5.244878 7.384730 6.450976 3.381484 3.879091 2.146514 3.400051 1.083748 2.154911 5.473114 6.773171 3.739870 2.823291 4.447707 4.648848 6.066687 5.794271 3.572056 7.625312 4.448465 8.232784 8.342269 6.808908 4.962222 2.491501 4.297903 0.000000 8.801034 8.187832 8.428660 6.487869 6.563481 8.056102 5.256282 7.072451 5.526271 6.328216 6.819792 4.202894 5.965325 6.130042 7.124803 7.224519 7.211265 7.485026 7.007406 7.014598 5.798844 8.209263 6.042220 8.369099 7.400379 3.854468 3.401394 3.400316 2.152952 2.153137 1.083805 7.064769 7.697202 4.262387 3.391386 4.312386 5.444792 6.997324 6.083793 5.231365 8.281558 4.870630 9.138244 9.399937 7.802341 4.308542 4.305250 2.482787 2.482904 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:-3.8193,-1.3762,-1.0219;-1.6766,-3.0391,-2.4186;-1.3842,-3.1281,-.2693;.0252,-2.0368,-1.5118;-.9247,.7342,1.4929;-2.3272,1.9171,2.7989;3.2879,-1.3664,-.4256;1.1334,2.0188,3.8831;-1.7243,2.7434,-.702;-2.3567,1.4019,-.9398;-2.5343,2.094,.432;-.2192,2.8889,-.5932;-2.3932,3.9387,-1.3557;-1.573,.1608,-1.0965;-1.9441,1.5975,1.6873;-2.1001,-1.0588,-1.1767;-.2574,.1679,2.6441;-1.283,-2.3055,-1.3455;.6457,-.9259,2.116;.5092,1.2161,3.3373;1.5757,-.598,1.1266;.517,-2.2332,2.5733;2.3657,-1.6011,.5807;1.3381,-3.2252,2.0289;2.2581,-2.9186,1.0338;3.3032,-.0942,-1.0145;4.2025,.8562,-.546;2.4408,.1755,-2.0722;4.2346,2.1122,-1.1534;2.4808,1.4337,-2.6712;3.3734,2.4033,-2.212;-3.2835,1.4065,-1.5041;-3.5112,2.526,.6074;.2695,2.0479,-.107;.2067,2.9967,-1.594;.0218,3.7916,-.0247;-1.9935,4.0801,-2.3646;-3.4751,3.8072,-1.431;-2.1945,4.8479,-.7808;-.4939,.2295,-1.1647;-.9958,-.2305,3.3425;1.6595,.4223,.7789;-.2149,-2.4771,3.3337;1.2472,-4.2484,2.374;2.8862,-3.6835,.5931;4.8546,.6122,.284;1.7491,-.5861,-2.4077;4.9305,2.8619,-.7948;1.8095,1.656,-3.4925;3.3973,3.382,-2.6771; 0.1528954 0.1307691 0.1165905 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= 1.01D-06 NBF= 1388 NBsUse= 1382 1.00D-06 EigRej= 7.85D-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= 1559 1553 1553 1559 1559 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49700902157 -1928.54596716096 -0.048958139390 -1928.59503655381 -0.049069392851 -1928.59578565774 -0.000749103927 -1928.59586942475 -0.000083767009 -1928.59587514795 -0.000005723200 -1928.59587660612 -0.000001458173 -1928.59587671078 -0.000000104655 -1928.59587673148 -0.000000020706 -1928.59587673285 -0.000000001363 -1928.59587673278 0.000000000065 -1928.59587673304 -0.000000000262 -1928.59587673 12 1.921217143385e+03 -1.144616206208e+04 4.136918396632e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410595977 LenY= 1408116927 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. PT75480.500S 2024-10-12T01:23:15.000 -101.57109 -24.72737 -24.72225 -24.72136 -19.19168 -19.17118 -19.13072 -14.33361 -10.44293 -10.32284 -10.28895 -10.25379 -10.24730 -10.23772 -10.23386 -10.21045 -10.20783 -10.20375 -10.20209 -10.20119 -10.18342 -10.18185 -10.18032 -10.18024 -10.18011 -10.17958 -10.17896 -10.17834 -10.17585 -10.15881 -10.15719 -9.48565 -7.24960 -7.24084 -7.24046 -1.32643 -1.24201 -1.23572 -1.13095 -1.08308 -1.04088 -0.93143 -0.90751 -0.88860 -0.87738 -0.86131 -0.81453 -0.79347 -0.76779 -0.75635 -0.75202 -0.74595 -0.73520 -0.72377 -0.69336 -0.67541 -0.64539 -0.63995 -0.62218 -0.61963 -0.61170 -0.60715 -0.60482 -0.58916 -0.55865 -0.55544 -0.54852 -0.54544 -0.51635 -0.50758 -0.50551 -0.49317 -0.48808 -0.48532 -0.48128 -0.47847 -0.47579 -0.46640 -0.45852 -0.45182 -0.45130 -0.44720 -0.44387 -0.44070 -0.43681 -0.42910 -0.42775 -0.42219 -0.42079 -0.41424 -0.40724 -0.40077 -0.39693 -0.39135 -0.38545 -0.38261 -0.38139 -0.37690 -0.37188 -0.37049 -0.36605 -0.36067 -0.35537 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0.60254 0.60619 0.60758 0.60859 0.61054 0.61758 0.61940 0.62095 0.62488 0.62691 0.62808 0.63192 0.63422 0.63779 0.64030 0.64257 0.64478 0.65262 0.65400 0.65789 0.66054 0.66470 0.66783 0.67093 0.67490 0.67670 0.67856 0.68307 0.68820 0.68935 0.69275 0.69643 0.69925 0.70784 0.71005 0.71359 0.71940 0.72234 0.72446 0.73086 0.73157 0.73520 0.73774 0.74339 0.74789 0.74958 0.75112 0.75295 0.75848 0.76156 0.76696 0.77244 0.77342 0.77988 0.78169 0.78754 0.78974 0.79200 0.79477 0.79517 0.79958 0.80587 0.80787 0.81068 0.81968 0.82245 0.82500 0.82664 0.83126 0.83890 0.83959 0.84256 0.84859 0.85043 0.85518 0.86051 0.86296 0.86711 0.87040 0.87836 0.88274 0.88556 0.88814 0.89097 0.89931 0.90526 0.91246 0.91353 0.91869 0.92546 0.93095 0.93189 0.93458 0.93859 0.94777 0.95430 0.96146 0.96572 0.96865 0.96979 0.97612 0.97826 0.98199 0.99075 0.99432 1.00251 1.00649 1.00742 1.01048 1.01303 1.02054 1.02643 1.03111 1.03276 1.04305 1.04815 1.05360 1.05541 1.05759 1.06114 1.06922 1.07586 1.07821 1.08034 1.08496 1.08656 1.08975 1.09644 1.09816 1.10159 1.10819 1.11582 1.11816 1.12564 1.12917 1.13126 1.13675 1.13883 1.14086 1.14746 1.14885 1.15742 1.15923 1.16447 1.16792 1.17076 1.17236 1.17869 1.18351 1.18460 1.18801 1.19146 1.19255 1.19631 1.20048 1.20733 1.21166 1.21279 1.21694 1.22238 1.22604 1.22886 1.23179 1.23420 1.24058 1.24124 1.24677 1.24927 1.25086 1.25504 1.25679 1.25952 1.26360 1.26796 1.26950 1.27458 1.27977 1.28104 1.28211 1.28852 1.29305 1.29631 1.29848 1.30295 1.30628 1.30860 1.31231 1.31454 1.31485 1.32458 1.32686 1.32803 1.33442 1.33545 1.34233 1.34364 1.34797 1.34992 1.35338 1.35693 1.35923 1.36203 1.36799 1.37244 1.37481 1.38288 1.38342 1.38525 1.38688 1.38932 1.39234 1.39933 1.40178 1.40412 1.40771 1.40848 1.41332 1.41565 1.41851 1.42281 1.42563 1.42777 1.42984 1.43490 1.43785 1.43834 1.44163 1.44802 1.44922 1.45309 1.45326 1.46434 1.46924 1.47027 1.47238 1.47701 1.47986 1.48524 1.48808 1.48854 1.49308 1.49334 1.49666 1.50359 1.50856 1.51647 1.51784 1.52391 1.52833 1.53131 1.53657 1.53918 1.54625 1.54851 1.55354 1.55718 1.55955 1.56092 1.56963 1.57330 1.57616 1.58140 1.58399 1.58611 1.59407 1.59913 1.60201 1.61033 1.61197 1.61988 1.62133 1.62737 1.63961 1.64998 1.65158 1.65337 1.66221 1.66626 1.67034 1.67796 1.68072 1.68436 1.68739 1.69618 1.69913 1.70395 1.70835 1.71329 1.72414 1.72468 1.72740 1.73392 1.74516 1.75444 1.75777 1.75941 1.76304 1.77098 1.77752 1.78533 1.78897 1.80078 1.80176 1.80660 1.80939 1.81504 1.82076 1.83175 1.83723 1.84585 1.85002 1.85773 1.86316 1.86516 1.87116 1.87607 1.88237 1.88818 1.89849 1.89914 1.90860 1.91033 1.92659 1.92816 1.93158 1.93638 1.94541 1.94956 1.95754 1.96263 1.96577 1.97180 1.98095 1.98441 1.98772 2.00109 2.00441 2.01388 2.02145 2.03090 2.03642 2.04011 2.04829 2.05395 2.06003 2.06932 2.07894 2.08210 2.08980 2.09336 2.09510 2.09595 2.10864 2.11404 2.12401 2.12844 2.13318 2.13628 2.15131 2.15417 2.15891 2.16291 2.17589 2.17804 2.18607 2.19114 2.19727 2.20810 2.21309 2.21930 2.22117 2.23536 2.24859 2.25987 2.26797 2.27006 2.27600 2.28372 2.29045 2.29996 2.30884 2.31705 2.32640 2.33538 2.34265 2.35581 2.36127 2.37639 2.38752 2.39620 2.40106 2.40366 2.41084 2.41496 2.42229 2.42757 2.42976 2.43642 2.44744 2.45395 2.45760 2.46136 2.46744 2.47929 2.48485 2.49026 2.50104 2.50297 2.51424 2.53426 2.54194 2.54506 2.55367 2.56229 2.57367 2.58825 2.60160 2.61325 2.62690 2.63357 2.65509 2.66849 2.67329 2.68695 2.69181 2.70801 2.71462 2.72133 2.73387 2.74334 2.75573 2.75750 2.76888 2.77117 2.78042 2.78886 2.79342 2.80887 2.81065 2.81963 2.82840 2.83160 2.84135 2.84583 2.84810 2.85225 2.86380 2.86518 2.86854 2.87138 2.87486 2.89028 2.89470 2.90266 2.90347 2.91203 2.91782 2.92379 2.92998 2.93297 2.93391 2.94107 2.94667 2.95395 2.95528 2.96211 2.96791 2.97019 2.97675 2.98062 2.99080 2.99985 3.00442 3.00868 3.01719 3.02319 3.02734 3.03666 3.04168 3.05315 3.05433 3.06528 3.06879 3.07345 3.08142 3.08502 3.08974 3.09351 3.10046 3.10283 3.11108 3.11842 3.12651 3.13295 3.14214 3.14776 3.14984 3.15865 3.16559 3.17331 3.17701 3.17952 3.18366 3.19497 3.19931 3.20418 3.21043 3.21577 3.22732 3.23141 3.23650 3.23888 3.24514 3.25126 3.25348 3.26209 3.26737 3.27341 3.28057 3.28721 3.28946 3.29439 3.29737 3.30007 3.30348 3.31188 3.31604 3.31934 3.32638 3.33355 3.33644 3.34924 3.35242 3.35544 3.35750 3.36037 3.37455 3.38012 3.38397 3.38771 3.39182 3.40618 3.41102 3.41345 3.42424 3.42500 3.42934 3.43714 3.44128 3.45176 3.45565 3.45852 3.46705 3.47177 3.47686 3.49334 3.49535 3.49779 3.50584 3.51882 3.52863 3.53010 3.54188 3.54972 3.56149 3.56454 3.56998 3.57275 3.58510 3.59019 3.59257 3.59602 3.60115 3.60688 3.61039 3.61754 3.62004 3.62795 3.63831 3.64346 3.64878 3.65257 3.65877 3.66792 3.66931 3.67339 3.67995 3.68473 3.69054 3.69933 3.70029 3.71117 3.71204 3.72508 3.73213 3.73821 3.74137 3.74915 3.76859 3.77434 3.77895 3.79066 3.79389 3.80287 3.80816 3.82218 3.82582 3.83057 3.84595 3.85421 3.86786 3.87681 3.88513 3.90265 3.91004 3.92611 3.92918 3.94521 3.95713 3.96474 3.96890 3.97875 3.98263 4.00946 4.01634 4.02377 4.03444 4.04732 4.05533 4.06551 4.10060 4.10480 4.11864 4.13565 4.15108 4.15364 4.18482 4.19276 4.20281 4.20636 4.21310 4.22065 4.22907 4.23250 4.23861 4.24437 4.24962 4.26363 4.27427 4.28520 4.29461 4.30250 4.31254 4.31896 4.32878 4.33350 4.33866 4.34441 4.34988 4.35866 4.36286 4.36532 4.37112 4.37211 4.38334 4.39068 4.39238 4.40347 4.40834 4.41989 4.43104 4.43721 4.44463 4.45087 4.45756 4.46289 4.46701 4.47706 4.48132 4.48783 4.49440 4.49628 4.50635 4.50936 4.51816 4.52669 4.53565 4.54535 4.55688 4.56200 4.56239 4.57149 4.57887 4.58825 4.59245 4.60103 4.60804 4.61375 4.61805 4.62453 4.63443 4.64647 4.64824 4.65661 4.66058 4.67507 4.69120 4.70012 4.71377 4.72427 4.72931 4.73500 4.74016 4.74446 4.75073 4.75597 4.76130 4.77268 4.77891 4.78310 4.79380 4.81232 4.81512 4.82473 4.82764 4.83951 4.84656 4.86101 4.87260 4.88173 4.89392 4.92375 4.94228 4.95159 4.96202 4.97374 4.98323 5.00319 5.01564 5.02913 5.04738 5.06617 5.08236 5.10207 5.15259 5.17421 5.17737 5.18657 5.19555 5.20619 5.20883 5.22861 5.23940 5.26286 5.26748 5.29154 5.31345 5.33674 5.35798 5.36301 5.37357 5.39116 5.42644 5.42734 5.45072 5.50253 5.51852 5.53248 5.55376 5.56063 5.58288 5.58619 5.61789 5.62223 5.63516 5.64379 5.68157 5.69107 5.71825 5.74885 5.77095 5.77441 5.78233 5.80900 5.81827 5.83107 5.84016 5.86730 5.87193 5.89028 5.91021 5.91883 5.93557 5.94186 5.94985 5.96218 5.96959 5.97455 6.00235 6.01087 6.02381 6.03158 6.11675 6.14737 6.21280 6.27511 6.31500 6.33416 6.41271 6.42396 6.49730 6.50748 6.52349 6.54361 6.54730 6.56970 6.58603 6.59229 6.59706 6.60208 6.60877 6.62177 6.62803 6.66531 6.67359 6.68436 6.69889 6.72976 6.74325 6.75776 6.77481 6.80307 6.81535 6.84515 6.86201 6.87161 6.88971 6.93064 7.02988 7.04987 7.09520 7.10543 7.10837 7.11592 7.12769 7.13526 7.14493 7.15281 7.17259 7.18108 7.20287 7.20972 7.22646 7.23238 7.23954 7.25257 7.25915 7.27466 7.28580 7.29120 7.29616 7.31000 7.32033 7.32249 7.32950 7.33528 7.33708 7.34047 7.35157 7.35900 7.36878 7.37988 7.38349 7.38985 7.39726 7.41641 7.41772 7.44206 7.45154 7.45990 7.46653 7.47352 7.47628 7.48239 7.48923 7.49697 7.51315 7.53205 7.53993 7.55612 7.57633 7.59752 7.61647 7.61764 7.63447 7.63907 7.64603 7.65226 7.66547 7.67717 7.68141 7.68714 7.70613 7.71439 7.71873 7.71986 7.74116 7.81700 7.82972 7.86389 7.87094 7.89358 7.90799 7.92207 7.93346 7.94808 7.95603 7.95806 7.96742 7.97638 7.98324 7.99862 8.01059 8.01958 8.02581 8.05388 8.07211 8.08531 8.11150 8.12114 8.13068 8.13421 8.15743 8.18959 8.23691 8.24927 8.26932 8.28010 8.29029 8.29444 8.31953 8.32687 8.37966 8.39916 8.43186 8.46044 8.47590 8.51743 8.52795 8.55926 8.61106 8.61894 8.71403 8.72485 8.75316 8.89604 8.91247 9.04057 9.10420 9.15961 9.38556 9.39733 10.10751 10.20804 10.21190 10.88670 10.89623 11.19400 14.40372 14.44527 14.46416 14.51859 14.52185 14.55254 14.60394 14.64476 14.68203 14.81707 14.98822 15.03114 15.11261 15.12807 15.24460 19.28862 19.29271 19.32757 19.36023 19.36212 19.37230 19.37971 19.39242 19.41946 19.44741 19.46676 19.47995 19.63224 19.84966 19.88063 23.98255 24.12778 24.25037 24.34227 24.46941 24.48446 24.56049 24.61450 24.64189 24.77430 24.96574 24.97589 24.98746 24.99924 25.14287 25.25178 25.39186 25.40028 25.40160 25.41732 25.76070 25.80670 25.81334 26.17568 26.84248 28.40679 37.01360 50.26914 50.31387 50.48928 66.99352 67.03257 67.06149 216.13095 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 -0.728078 -0.462621 -0.407718 -0.436240 -0.152285 -0.790596 -0.884687 -1.190302 0.409318 -0.139473 -0.361809 -0.669551 -0.209197 -0.383153 0.555601 0.208517 0.612930 1.501586 1.005040 0.666289 -0.642938 -0.704906 0.188676 -0.007944 -0.146847 0.238148 -0.104435 0.035556 -0.094883 -0.014636 -0.399291 0.158905 0.164853 0.270146 0.190896 0.157037 0.160163 0.161835 0.160499 0.359312 0.183430 0.254820 0.166678 0.158365 0.158492 0.162498 0.181721 0.158104 0.147610 0.154566 -0.00000 -0.7876 1.4777 -5.4190 5.6718 -190.4503 -184.0800 -205.3497 -4.0534 2.0074 -36.1974 2.8430 9.2133 -12.0564 -4.0534 2.0074 -36.1974 -51.9480 -46.6951 -123.4957 9.6295 26.9721 -24.5112 -31.2451 -92.6089 -46.6672 9.3709 -6240.5318 -4644.9712 -4169.4011 131.4361 184.3263 -49.9787 -198.7587 -60.5260 -330.1567 -1780.9096 -1898.4751 -1574.7229 -101.5042 -20.6622 25.1111 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON27 APULGAR 2024-10-12T00:00:00.000 0 Single Point CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5958767 RMSD=3.826e-09 Dipole=-2.226395,0.1258591,0.0819054 Quadrupole=6.0856857,-0.5897413,-5.4959444,-16.5759309,21.7946472,4.2263131 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.9165986289 2.3138723735 3.3396177739 0 -1.670508008 -0.6086419524 3.7843881501 0 0.4422160716 -0.4641900336 3.306282912 0 -0.9383431971 -1.3327558138 1.8706731227 0 1.1581332569 1.4862869997 -0.4242894372 0 2.0037438375 3.5267021728 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