Gaussian 16 GINC-BELVIS19 VALENTIN Optimization Permethrin-cis/ CONF148 water EM64L-G16RevC.01 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 102 102 708 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C21H20Cl2O3)] C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 371.1288999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7975,2.029,2.632;-.0238,-.7496,2.6418;.2281,1.9149,-.5709;-.2587,4.0815,-.7208;1.9707,-2.7281,-.1121;-2.7341,1.441,-1.2646;-2.5707,1.315,.2109;-2.0414,2.5545,-.492;-4.1095,1.7922,-1.7798;-1.9716,.5349,-2.1985;-1.7113,.2779,.8237;-.6189,2.9281,-.6091;-.9542,.4852,1.8901;1.6225,2.1923,-.5913;2.381,.9153,-.364;1.7623,-.3281,-.3676;3.754,1.0022,-.1511;2.5197,-1.4755,-.1626;4.4964,-.1497,.0528;3.8889,-1.3966,.0467;.7094,-2.9542,-.6145;.4144,-2.7155,-1.9507;-.2416,-3.4885,.2406;-.8548,-3.0109,-2.4262;-1.5049,-3.7912,-.2507;-1.8181,-3.5474,-1.5805;-3.4591,1.5285,.8005;-2.6513,3.4385,-.3484;-4.7063,.889,-1.9184;-4.6467,2.4452,-1.0915;-4.0455,2.3001,-2.7436;-2.5798,-.3438,-2.4211;-1.7693,1.0405,-3.1439;-1.0249,.1767,-1.8037;-1.7382,-.7251,.4095;1.9036,2.6307,-1.5526;1.8752,2.9158,.1874;.6957,-.4062,-.5179;4.2408,1.9698,-.1407;5.5632,-.08,.2198;4.4679,-2.2964,.2104;1.1646,-2.3038,-2.6145;.0056,-3.6749,1.2774;-1.0886,-2.824,-3.466;-2.2464,-4.2141,.4142;-2.8043,-3.7807,-1.9589; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5084672/Gau-26609.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5084672/" chk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CONF14 #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 Permethrin-cis/ CONF148 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 35 35 16 16 16 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 3 3 0 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 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 (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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.72 1.7191 1.3212 1.4219 1.2134 1.3686 1.3764 1.4899 1.522 1.5101 1.5082 1.5201 1.4798 1.0874 1.4755 1.0835 1.0915 1.0904 1.0913 1.0916 1.091 1.0865 1.3241 1.0855 1.5025 1.0933 1.0926 1.3888 1.3922 1.39 1.08 1.3855 1.0832 1.3874 1.3869 1.082 1.0825 1.3891 1.386 1.3871 1.083 1.3889 1.0821 1.3896 1.0821 1.3877 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 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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 118.5963 120.298 117.225 120.4601 114.6831 121.5837 112.887 122.2151 115.5122 124.1109 112.0304 112.8052 125.7163 114.0807 125.3712 114.0773 110.2791 110.4234 111.8783 110.8633 107.8371 107.7676 107.916 109.1621 110.6056 114.4348 107.4346 107.1067 107.82 123.7671 118.3732 117.7839 122.7776 114.9352 122.2845 114.0025 122.683 123.3082 109.0902 110.0556 110.23 110.1212 109.7726 107.5587 122.3868 117.9007 119.7116 119.7297 120.3381 119.9287 119.9382 120.0282 120.0331 122.8457 116.2564 120.8669 120.8021 119.8284 119.3695 118.9509 120.2253 120.8218 121.1667 117.8327 120.9306 119.1722 120.5137 120.3141 119.3305 120.0534 120.6135 120.526 119.3577 120.1156 120.3974 119.4159 120.1857 119.638 120.1567 120.2037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 3.3714 -176.0434 172.8388 -66.239 52.2382 17.6596 -164.3523 60.0684 -122.9471 141.5674 -2.3657 -2.5255 -146.4586 -138.0173 4.0666 3.7043 145.7882 -86.9788 33.1372 153.6548 -155.2057 -35.0898 85.4279 59.7414 179.8573 -59.6251 92.014 -149.9826 -27.9812 164.1509 -77.8457 44.1557 -53.5096 64.4938 -173.5048 -2.9312 -144.4465 138.2463 -3.269 141.542 -41.6994 67.2646 -115.9768 -73.6545 103.1042 -47.1472 133.4347 26.8665 -152.5515 169.5868 -9.8312 -4.3056 176.6721 178.918 -0.1043 9.6637 -170.6863 -111.2184 68.4316 130.5443 -49.8057 179.4528 -1.2235 -0.191 179.1327 -179.5115 0.7474 0.1482 -179.5929 177.9193 0.0214 -1.4072 -179.3051 0.0661 -179.8932 179.8072 -0.1521 -177.841 1.6512 0.1898 179.682 -0.2336 -179.7226 179.7259 0.2369 177.2989 -2.7044 0.4077 -179.5956 -176.8222 2.5951 0.1698 179.5871 -0.4304 179.8572 179.573 -0.1394 -0.7326 179.6226 179.8535 0.2087 -0.1233 -179.6626 179.5869 0.0476 0.7108 -179.7501 -179.6471 -0.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 734 A 708 A 1130 734 2775.6167851487 46 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= 708 RedAO= T EigKep= 1.09D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 6.11D-07 NBFU= 705 Berny optimization. local minimum Step number 36 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00185 0.00283 0.00317 0.00402 0.00681 0.01505 0.01760 0.01895 0.01958 0.02086 0.02188 0.02200 0.02211 0.02227 0.02236 0.02240 0.02244 0.02249 0.02256 0.02258 0.02263 0.02272 0.02280 0.02310 0.02330 0.02415 0.02468 0.02692 0.03059 0.03192 0.03537 0.03709 0.04107 0.04818 0.05524 0.05664 0.05849 0.05985 0.06913 0.07377 0.07732 0.08627 0.09935 0.11582 0.12004 0.12938 0.14302 0.15479 0.15891 0.15945 0.15949 0.15988 0.15998 0.16002 0.16006 0.16011 0.16020 0.16032 0.16043 0.16077 0.16184 0.16264 0.16557 0.18537 0.18829 0.20778 0.21913 0.21985 0.22056 0.22948 0.23260 0.23523 0.23928 0.24137 0.24360 0.25143 0.25288 0.25648 0.26337 0.27282 0.28400 0.29914 0.31069 0.31859 0.32257 0.32418 0.33189 0.33724 0.34416 0.34502 0.34591 0.34623 0.34678 0.34693 0.34751 0.35081 0.35356 0.35558 0.35581 0.35626 0.35656 0.35702 0.35741 0.35745 0.35754 0.35768 0.35818 0.36454 0.36486 0.37731 0.40627 0.42036 0.43145 0.43341 0.43731 0.45843 0.46506 0.47021 0.47347 0.47671 0.47702 0.47821 0.47980 0.49204 0.50155 0.56809 0.60793 0.61111 0.72605 0.97514 1.78068 -1.90386493e-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 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 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 3.30620 3.30227 2.52316 2.72849 2.31615 2.62880 2.64056 2.83105 2.90778 2.86879 2.86294 2.91428 2.80718 2.05456 2.79073 2.04536 2.06845 2.06475 2.06770 2.06595 2.06733 2.05391 2.51032 2.05182 2.84949 2.06428 2.06552 2.63323 2.64494 2.63429 2.03739 2.63253 2.04968 2.62874 2.63626 2.04850 2.04710 2.63356 2.62632 2.63204 2.04721 2.63690 2.04548 2.63869 2.04804 2.63559 2.04849 2.04804 2.05859 2.07375 2.04757 2.09838 2.00138 2.11116 1.97565 2.13796 2.02242 2.15270 1.94643 1.97422 2.19964 2.00184 2.17562 1.99670 1.92231 1.91817 1.95053 1.92775 1.88895 1.88566 1.89111 1.90413 1.92123 1.97950 1.88399 1.88384 1.88855 2.16331 2.07046 2.04908 2.13972 2.00470 2.13872 1.98669 2.14645 2.14981 1.90146 1.90605 1.89676 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0.00002 0.00002 0.00006 0.00006 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 3.30620 3.30226 2.52316 2.72850 2.31615 2.62880 2.64056 2.83104 2.90778 2.86878 2.86294 2.91430 2.80716 2.05456 2.79073 2.04536 2.06845 2.06475 2.06770 2.06595 2.06733 2.05391 2.51031 2.05182 2.84948 2.06429 2.06551 2.63323 2.64494 2.63429 2.03739 2.63253 2.04968 2.62874 2.63626 2.04850 2.04710 2.63356 2.62631 2.63203 2.04721 2.63690 2.04548 2.63870 2.04804 2.63558 2.04849 2.04804 2.05858 2.07376 2.04758 2.09835 2.00140 2.11114 1.97566 2.13795 2.02244 2.15267 1.94642 1.97424 2.19965 2.00183 2.17563 1.99668 1.92232 1.91816 1.95054 1.92775 1.88896 1.88567 1.89111 1.90413 1.92123 1.97950 1.88399 1.88385 1.88854 2.16327 2.07050 2.04908 2.13972 2.00471 2.13871 1.98669 2.14644 2.14983 1.90145 1.90603 1.89678 1.93576 1.93412 1.88914 2.12446 2.06944 2.08917 2.08836 2.10128 2.09354 2.09294 2.09264 2.09761 2.12656 2.04003 2.11563 2.10752 2.09166 2.08396 2.07266 2.08982 2.12070 2.10772 2.05715 2.11724 2.07770 2.09144 2.11396 2.07953 2.08520 2.11840 2.10168 2.08432 2.09717 2.09995 2.08494 2.09824 2.09019 2.09579 2.09721 0.04965 -3.08249 3.09564 -1.07085 0.98657 0.48045 -2.70787 1.00184 -2.18892 2.48683 -0.05650 -0.03505 -2.57837 -2.42705 0.07627 0.04007 2.54339 -1.52321 0.57432 2.68106 -2.72270 -0.62518 1.48156 1.04083 3.13835 -1.03809 1.55600 -2.66289 -0.54431 2.81752 -1.40137 0.71721 -0.98949 1.07480 -3.08980 -0.04755 -2.50227 2.39360 -0.06112 2.51162 -0.65829 1.21791 -1.95200 -1.21351 1.89977 -0.73577 2.41526 0.54126 -2.59090 3.02035 -0.11180 -0.05579 3.11020 3.11380 -0.00340 -0.10272 3.05537 -2.20118 0.95692 1.98330 -1.14179 -3.13285 0.00787 -0.00793 3.13278 3.12187 -0.01995 -0.00356 3.13780 3.10590 0.01303 -0.03482 -3.12768 0.01032 -3.14113 -3.13104 0.00070 -3.10153 0.04347 -0.00635 3.13865 -0.00538 3.13274 -3.13716 0.00096 3.10290 -0.05244 0.01219 3.14003 -3.10049 0.05272 -0.00835 -3.13832 -0.00503 3.13122 -3.13269 0.00356 -0.00269 -3.13326 3.12706 -0.00352 -0.00574 3.13429 3.14123 -0.00193 0.00965 -3.13038 3.14014 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000708 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.870771e-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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7496 1.7475 1.3352 1.4439 1.2257 1.3911 1.3973 1.4981 1.5387 1.5181 1.515 1.5422 1.4855 1.0872 1.4768 1.0824 1.0946 1.0926 1.0942 1.0933 1.094 1.0869 1.3284 1.0858 1.5079 1.0924 1.093 1.3934 1.3996 1.394 1.0781 1.3931 1.0846 1.3911 1.395 1.084 1.0833 1.3936 1.3898 1.3928 1.0833 1.3954 1.0824 1.3963 1.0838 1.3947 1.084 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 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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.9485 118.8169 117.317 120.2282 114.6704 120.9607 113.1966 122.4961 115.8761 123.3404 111.5222 113.1144 126.0303 114.697 124.6537 114.4024 110.1402 109.9028 111.7574 110.4518 108.2291 108.0405 108.3524 109.0984 110.0786 113.4169 107.9447 107.9361 108.2058 123.9485 118.6289 117.4038 122.5971 114.861 122.5395 113.8291 122.9828 123.175 108.9457 109.2084 108.6763 110.9117 110.8159 108.2397 121.7222 118.5705 119.7006 119.6543 120.3947 119.951 119.9165 119.8996 120.1838 121.8421 116.886 121.2165 120.752 119.843 119.4025 118.7549 119.7378 121.5069 120.7637 117.8659 121.309 119.0432 119.8313 121.1207 119.1485 119.4722 121.3758 120.4177 119.4223 120.1593 120.3182 119.4585 120.2203 119.7589 120.08 120.1611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 2.8522 -176.6062 177.3688 -61.3516 56.5292 27.5301 -155.1472 57.4011 -125.4141 142.4842 -3.2342 -2.0094 -147.7279 -139.061 4.3687 2.294 145.7237 -87.2736 32.9055 153.6132 -155.9984 -35.8193 84.8884 59.6363 179.8155 -59.4769 89.152 -152.5728 -31.1861 161.4321 -80.2927 41.094 -56.6947 61.5805 -177.0328 -2.7241 -143.3686 137.1444 -3.5001 143.897 -37.727 69.7719 -111.8521 -69.5401 108.8359 -42.1526 138.3886 31.0153 -148.4435 173.0567 -6.4021 -3.1969 178.1996 178.4088 -0.1948 -5.8963 175.0513 -126.1307 54.8169 113.6224 -65.43 -179.4956 0.4564 -0.4537 179.4983 178.8677 -1.1455 -0.2044 179.7825 177.9536 0.7459 -1.9986 -179.2063 0.5913 -179.974 -179.3955 0.0392 -177.7042 2.4914 -0.3636 179.8319 -0.3079 179.4929 -179.7452 0.0557 177.7852 -3.0026 0.6982 179.9104 -177.6467 3.0197 -0.4781 -179.8117 -0.2884 179.4056 -179.4901 0.2038 -0.1542 -179.5228 179.1663 -0.2023 -0.3285 179.5815 179.9798 -0.1102 0.5527 -179.3573 179.9165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0628828700 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7975,2.029,2.632;-.0238,-.7496,2.6418;.2281,1.9149,-.5709;-.2587,4.0815,-.7208;1.9707,-2.7281,-.1122;-2.7341,1.4411,-1.2646;-2.5707,1.315,.2109;-2.0414,2.5545,-.4921;-4.1095,1.7922,-1.7798;-1.9716,.5349,-2.1985;-1.7113,.2779,.8237;-.6189,2.9281,-.6091;-.9542,.4852,1.89;1.6225,2.1923,-.5913;2.381,.9153,-.364;1.7623,-.3281,-.3676;3.754,1.0022,-.1511;2.5197,-1.4755,-.1626;4.4964,-.1497,.0528;3.8889,-1.3966,.0467;.7094,-2.9542,-.6145;.4144,-2.7155,-1.9507;-.2416,-3.4885,.2406;-.8548,-3.0109,-2.4262;-1.5049,-3.7912,-.2507;-1.8181,-3.5474,-1.5805;-3.4591,1.5285,.8005;-2.6513,3.4385,-.3484;-4.7063,.8889,-1.9184;-4.6467,2.4452,-1.0915;-4.0455,2.3002,-2.7436;-2.5798,-.3438,-2.4211;-1.7693,1.0405,-3.1439;-1.0249,.1767,-1.8037;-1.7382,-.7251,.4095;1.9036,2.6307,-1.5526;1.8752,2.9158,.1874;.6957,-.4062,-.5179;4.2408,1.9698,-.1407;5.5632,-.08,.2198;4.4679,-2.2964,.2104;1.1646,-2.3038,-2.6145;.0057,-3.6749,1.2774;-1.0886,-2.824,-3.466;-2.2464,-4.2141,.4142;-2.8044,-3.7807,-1.9589; 0.000000 2.884366 0.000000 3.365050 4.181434 0.000000 3.967914 5.890855 2.225731 0.000000 6.150112 3.934066 4.980388 7.191097 0.000000 4.390881 5.234979 3.079083 3.659979 6.391063 0.000000 3.084703 4.081457 2.967224 3.723818 6.088966 1.489933 0.000000 3.403389 4.980874 2.359281 2.358384 6.644382 1.522036 1.520107 0.000000 5.521718 6.534842 4.504590 4.603352 7.757756 1.510060 2.561008 2.552737 0.000000 5.190790 5.373294 3.064670 4.206648 5.526506 1.508152 2.602431 2.644915 2.515200 0.000000 2.677948 2.684905 2.895843 4.354664 4.844454 2.600065 1.479773 2.650165 3.850052 3.044236 0.000000 3.368280 4.944549 1.321197 1.213443 6.240672 2.667491 2.661640 1.475454 3.852966 3.175449 3.204733 0.000000 1.720030 1.719135 3.081910 4.498214 4.784253 3.746184 2.474084 3.337468 5.013198 4.213512 1.324104 3.510909 0.000000 4.033984 4.670995 1.421886 2.669297 4.955910 4.471948 4.358471 3.683154 5.867592 4.271764 4.096517 2.359161 3.963690 0.000000 4.507752 4.194077 2.382615 4.137690 3.675077 5.220365 5.000967 4.718194 6.700729 4.738714 4.308576 3.620886 4.048400 1.502539 0.000000 4.594193 3.524863 2.725063 4.863544 2.422558 4.914545 4.670073 4.774257 6.400627 4.247285 3.721878 4.041215 3.624637 2.534134 1.388802 0.000000 5.432967 5.014148 3.666242 5.090103 4.134854 6.597655 6.342809 6.009443 8.069185 6.098650 5.598634 4.800139 5.157646 2.480605 1.392164 2.404881 0.000000 5.576304 3.854991 4.112466 6.237893 1.368603 6.109289 5.817073 6.095346 7.565645 5.325291 4.684880 5.426017 4.486130 3.800135 2.403232 1.390004 2.768125 0.000000 6.278967 5.243623 4.782263 6.411983 3.613103 7.519798 7.219049 7.096014 9.010615 6.882803 6.269990 6.006468 5.786881 3.762868 2.404798 2.771975 1.385520 2.389850 0.000000 6.354647 4.739509 4.974795 6.913869 2.340503 7.323723 7.007604 7.146372 8.802219 6.566431 5.896607 6.281196 5.513161 4.292249 2.790561 2.415736 2.410669 1.387396 1.386945 0.000000 6.135412 4.000185 4.892980 7.102802 1.376357 5.621284 5.446703 6.158583 6.863500 4.676632 4.286543 6.030434 4.568342 5.226902 4.222547 2.840076 5.013737 2.380770 4.759392 3.601798 0.000000 6.706752 5.014790 4.835149 6.940089 2.408894 5.259330 5.461527 5.994303 6.388526 4.039742 4.601741 5.892179 5.183516 5.233905 4.423542 3.165895 5.311599 3.027803 5.221146 4.219247 1.389073 0.000000 6.039136 3.648944 5.484127 7.630856 2.365759 5.725313 5.338498 6.347808 6.850440 5.013009 4.084815 6.483659 4.361050 6.036420 5.161109 3.791286 6.023696 3.440869 5.799258 4.634127 1.386037 2.414506 0.000000 7.140669 5.611433 5.373812 7.318873 3.663058 4.970014 5.349039 6.010242 5.837836 3.724529 4.702257 6.215257 5.555371 6.047885 5.489779 4.276024 6.520891 4.343792 6.554918 5.587859 2.394147 1.387100 2.777721 0.000000 6.533417 4.451012 5.972016 7.984583 3.637166 5.469515 5.236659 6.372954 6.347937 4.767279 4.213596 6.786975 4.813899 6.760082 6.104424 4.762502 7.116375 4.644094 7.026237 5.908986 2.394987 2.780420 1.388862 2.400830 0.000000 7.062839 5.373549 5.919717 7.834009 4.145140 5.081739 5.236339 6.202324 5.813936 4.131735 4.519364 6.656941 5.390089 6.764669 6.247246 4.965345 7.334225 5.011977 7.354252 6.312229 2.770058 2.411030 2.409400 1.389588 1.387731 0.000000 3.269395 4.514599 3.952964 4.367472 6.959533 2.190455 1.087443 2.175627 2.674081 3.491960 2.149346 3.466013 2.924105 5.310471 5.986615 5.663506 7.294704 6.760030 8.164970 7.944730 6.282824 6.370636 5.986394 6.148213 5.764009 5.841903 0.000000 3.782251 5.777967 3.265249 2.505256 7.710102 2.199169 2.197406 1.083505 2.624129 3.509374 3.499570 2.111663 4.075870 4.458405 5.629438 5.802368 6.855833 7.135862 8.007864 8.142990 7.227153 7.059559 7.357806 7.009974 7.320706 7.142564 2.370800 0.000000 6.106126 6.738425 5.217016 5.604288 7.805679 2.149848 3.045768 3.451166 1.091462 2.771701 4.106458 4.751847 5.361531 6.596561 7.255847 6.762389 8.643745 7.803146 9.468662 9.108471 6.767583 6.262152 6.614953 5.504646 5.910530 5.304512 3.058946 3.631650 0.000000 5.371581 6.746533 4.931189 4.697825 8.456542 2.167119 2.698827 2.675633 1.090404 3.468548 4.120955 4.085310 5.134802 6.294287 7.229052 7.020792 8.575543 8.221471 9.572924 9.429359 7.620338 7.279147 7.509272 6.777143 7.033578 6.644743 2.414617 2.349661 1.763342 0.000000 6.286443 7.380852 4.809640 4.648046 8.270567 2.155211 3.445957 3.024952 1.091279 2.777399 4.718422 4.085574 5.858378 6.063855 6.991406 6.803199 8.320944 8.001150 9.315894 9.187299 7.399320 6.758350 7.542120 6.203917 7.055035 6.364626 3.674198 2.996140 1.763270 1.764078 0.000000 5.860086 5.686024 4.050845 5.278425 5.632380 2.132337 3.111161 3.522978 2.704314 1.091595 3.416075 4.223042 4.681442 5.238291 5.516042 4.803277 6.861668 5.690950 7.498757 7.003112 4.571335 3.848561 4.737241 3.176379 4.213168 3.398585 3.828513 4.313610 2.508852 3.717331 3.040142 0.000000 5.939894 6.302794 3.372596 4.171447 6.114009 2.150126 3.460129 3.065729 2.811087 1.091032 4.040626 3.363281 5.129643 4.398490 4.996802 4.696050 6.282127 5.797710 7.134031 6.937900 5.338437 4.505442 5.856649 4.214865 5.637853 4.847225 4.318813 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0.2105520 0.1677257 0.1396227 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= 732 732 732 732 732 MxSgAt= 46 MxSgA2= 46. 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 6.83D-07 NBFU= 705 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= 732 732 732 732 732 MxSgAt= 46 MxSgA2= 46. 1 -3.79856481e-02 1.96667840e+00 -5.34148830e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 17 8 8 8 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 1 0.001426181 0.013326419 0.007347434 0.007608100 -0.011024497 0.005539562 -0.002749813 -0.011253027 -0.000274879 0.005949441 0.018246946 -0.001782475 0.006181040 -0.009750498 0.005471524 -0.002956484 -0.003415283 -0.004961937 -0.004066177 -0.005593182 0.005374145 0.002010287 0.009857239 0.000341553 -0.003947289 0.001597936 -0.001079816 0.002838602 -0.003545899 -0.002179240 -0.002745948 -0.003461843 -0.002541070 -0.010960767 -0.006086461 0.000749915 -0.004280245 -0.001839268 -0.005789031 0.010431510 0.002181544 -0.000249047 -0.000205143 0.001362485 -0.000097080 -0.006254982 -0.000008555 -0.000982453 0.002643259 0.004701092 0.000123399 0.004089406 0.006947298 -0.001141812 0.005226290 -0.000037091 0.000713759 0.003645305 -0.003425884 0.001157908 -0.008015361 -0.001029019 -0.002390205 0.002972309 0.001046124 -0.004234240 0.000467799 -0.002018506 0.004452576 -0.001082288 0.000871442 -0.004583514 -0.003503994 -0.001446777 0.003169872 -0.004317336 -0.001004292 -0.001975146 -0.000018175 0.000198410 0.000443237 0.001522017 0.000364645 -0.000334207 -0.000644614 -0.002171957 -0.000183006 -0.000550988 0.000950219 0.001267978 0.000666839 0.000865786 -0.001989169 -0.001183033 -0.001351641 -0.000028077 0.000137909 0.001547463 -0.001574924 0.001146857 0.001396368 0.001675309 0.000587394 -0.000142583 -0.000133111 -0.001683060 0.000596875 -0.000959522 -0.002073179 0.000739400 0.000372598 0.000885281 0.000504763 0.000558968 0.000208894 0.001225414 -0.000106114 0.001545075 0.000061457 0.000259420 -0.000759299 -0.001320430 -0.000130771 0.001169106 0.000523844 0.001127089 0.001351529 0.000898000 0.000392326 -0.000314034 0.000395229 -0.001306611 -0.001032570 -0.000409665 0.000957757 -0.001365652 -0.000070039 -0.000488876 0.018246946 0.003972501 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1958.70007492490 -1958.70007646563 -0.000001540726 -1958.70007646240 0.000000003224 -1958.70007649132 -0.000000028920 -1958.70007649184 -0.000000000521 -1958.70007649188 -0.000000000038 -1958.70007649198 -0.000000000102 -1958.70007649189 0.000000000091 -1958.70007649168 0.000000000212 -1958.70007649 9 1.952083104264e+03 -1.012154244328e+04 3.452300063593e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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) PT517436S 2023-05-13T13:35:58.000 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 Cl Cl O O O 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 H 0.360544 0.338983 -0.025893 -0.387036 -0.069177 -0.046558 -0.116370 -0.053563 -0.232861 -0.772492 -0.399092 0.095114 -0.637762 -0.458652 0.193997 0.227404 -0.310454 -0.330772 -0.119414 -0.069741 -0.172690 -0.004073 -0.098372 -0.004622 -0.254922 -0.250798 0.207380 0.199699 0.166028 0.159008 0.165987 0.170298 0.173142 0.139534 0.249767 0.231543 0.215927 0.196215 0.157402 0.166296 0.160279 0.175648 0.169473 0.167535 0.165544 0.162565 -0.00000 -101.57288 -101.57079 -19.17706 -19.16927 -19.12001 -10.31552 -10.28773 -10.24281 -10.23980 -10.23535 -10.20258 -10.19878 -10.19833 -10.19457 -10.19411 -10.18037 -10.17970 -10.17966 -10.17870 -10.17765 -10.17526 -10.17503 -10.17488 -10.17332 -10.15801 -10.15503 -9.48748 -9.48556 -7.25218 -7.25039 -7.24231 -7.24182 -7.24020 -7.23990 -1.12088 -1.08283 -1.02877 -0.92419 -0.88885 -0.87221 -0.85914 -0.84362 -0.79297 -0.77109 -0.76487 -0.75585 -0.74194 -0.73447 -0.71345 -0.68912 -0.65940 -0.64108 -0.62036 -0.60951 -0.58976 -0.58621 -0.56626 -0.54892 -0.54396 -0.51611 -0.50396 -0.50055 -0.49757 -0.49284 -0.48755 -0.48057 -0.47503 -0.46601 -0.45464 -0.44711 -0.44026 -0.43727 -0.43432 -0.42959 -0.42300 -0.41516 -0.40806 -0.40457 -0.39840 -0.38958 -0.38308 -0.38081 -0.37743 -0.36978 -0.36727 -0.36178 -0.35969 -0.34998 -0.34601 -0.34306 -0.33764 -0.33538 -0.32272 -0.31894 -0.31417 -0.30059 -0.27971 -0.26702 -0.26020 -0.25553 -0.25382 -0.23178 -0.03178 -0.02619 -0.02178 -0.01755 -0.01300 -0.01020 -0.00216 0.00480 0.01255 0.01562 0.02127 0.02298 0.02823 0.03272 0.03598 0.03916 0.04283 0.04655 0.04849 0.05427 0.05737 0.05808 0.06559 0.06771 0.06996 0.07390 0.07779 0.08241 0.08427 0.08713 0.09299 0.09424 0.09691 0.10080 0.10383 0.10650 0.10967 0.11372 0.11552 0.12091 0.12224 0.12539 0.12649 0.13007 0.13110 0.13501 0.13674 0.13754 0.14126 0.14447 0.14629 0.14684 0.15040 0.15274 0.15684 0.16113 0.16346 0.16466 0.16733 0.17153 0.17274 0.17574 0.18109 0.18240 0.18359 0.18615 0.18798 0.19086 0.19366 0.19758 0.19964 0.20030 0.20216 0.20558 0.20853 0.20860 0.21030 0.21411 0.21640 0.22080 0.22418 0.22488 0.22745 0.22928 0.23166 0.23282 0.23534 0.23846 0.24031 0.24189 0.24321 0.24785 0.24853 0.25271 0.25548 0.25662 0.25851 0.26022 0.26208 0.26431 0.26701 0.26964 0.27439 0.27592 0.27869 0.28021 0.28177 0.28668 0.28889 0.29036 0.29698 0.29767 0.30100 0.30201 0.30434 0.31057 0.31268 0.31361 0.31409 0.32285 0.32405 0.32592 0.33158 0.33302 0.33652 0.33901 0.34103 0.34561 0.34951 0.35031 0.35440 0.35919 0.36071 0.36875 0.37042 0.37392 0.37613 0.38000 0.38485 0.38709 0.38859 0.39992 0.40309 0.40700 0.41442 0.41570 0.43216 0.43501 0.44649 0.45022 0.45701 0.46096 0.46675 0.47908 0.48468 0.48674 0.49317 0.49757 0.50235 0.51143 0.51408 0.51813 0.51980 0.53189 0.53329 0.53881 0.54459 0.55312 0.55630 0.56548 0.56859 0.57450 0.57712 0.58169 0.58479 0.58970 0.59174 0.59902 0.60213 0.60970 0.61684 0.62188 0.62539 0.62989 0.63242 0.64040 0.64221 0.64493 0.65495 0.65721 0.66223 0.67039 0.67184 0.67553 0.67841 0.68234 0.68443 0.68893 0.69299 0.69469 0.69874 0.70536 0.70785 0.71075 0.71275 0.71797 0.72080 0.72325 0.72512 0.72939 0.73298 0.73715 0.74231 0.74836 0.75117 0.75700 0.76100 0.76695 0.77050 0.77241 0.77528 0.77827 0.78629 0.79104 0.79820 0.80097 0.80730 0.81592 0.81914 0.82357 0.82680 0.84017 0.84256 0.84845 0.85325 0.85712 0.86716 0.87607 0.87786 0.88575 0.88864 0.89367 0.89786 0.90538 0.91293 0.91930 0.92210 0.93272 0.94266 0.94327 0.94962 0.94983 0.96376 0.97030 0.97604 0.98807 0.98915 0.99308 1.00285 1.00952 1.02361 1.02936 1.03657 1.04579 1.04882 1.05294 1.05939 1.06358 1.06523 1.07406 1.07742 1.08193 1.09468 1.10146 1.11008 1.11558 1.12432 1.13225 1.13526 1.14627 1.14993 1.16032 1.17532 1.18049 1.19029 1.19374 1.20234 1.20701 1.20867 1.23612 1.24140 1.26017 1.27788 1.28263 1.28929 1.29701 1.30149 1.31453 1.31987 1.34504 1.35382 1.35463 1.36490 1.39101 1.40268 1.41352 1.41981 1.43996 1.44948 1.46243 1.46809 1.47560 1.48817 1.49039 1.50076 1.50381 1.51419 1.52378 1.52731 1.53220 1.54188 1.54892 1.55267 1.56351 1.56575 1.57122 1.57571 1.57899 1.58558 1.58751 1.59995 1.60179 1.60878 1.61705 1.62348 1.63052 1.64329 1.64444 1.65034 1.66218 1.67317 1.68033 1.68794 1.68943 1.70009 1.70345 1.71185 1.71188 1.71978 1.72608 1.73107 1.73922 1.74431 1.75452 1.76396 1.76633 1.77423 1.77901 1.79203 1.80007 1.80969 1.81949 1.82246 1.84322 1.84829 1.85979 1.88110 1.88435 1.88912 1.89565 1.90115 1.91716 1.91916 1.92491 1.93165 1.93539 1.93932 1.94391 1.94758 1.95488 1.95882 1.96899 1.97310 1.97702 1.99056 1.99276 2.00140 2.00998 2.01614 2.02272 2.02886 2.03570 2.04220 2.05096 2.05556 2.07314 2.08292 2.09293 2.10102 2.11473 2.12241 2.12621 2.14116 2.15407 2.16875 2.18585 2.19683 2.20979 2.22755 2.23302 2.24428 2.25377 2.26586 2.27373 2.28092 2.29645 2.31232 2.32675 2.33465 2.34003 2.34302 2.36040 2.37920 2.39336 2.41526 2.42380 2.43143 2.43569 2.44239 2.45739 2.46252 2.47608 2.48694 2.50161 2.50574 2.51283 2.53033 2.53438 2.53983 2.55087 2.55623 2.56349 2.58763 2.59761 2.61926 2.62560 2.63156 2.64282 2.64676 2.66192 2.67115 2.68250 2.68486 2.69790 2.70206 2.71957 2.73103 2.73881 2.74029 2.74689 2.75537 2.75737 2.76630 2.77049 2.78049 2.78178 2.79271 2.79719 2.81242 2.81656 2.82232 2.82603 2.83372 2.84065 2.84755 2.85255 2.85807 2.86514 2.87652 2.88339 2.88938 2.90941 2.91543 2.91820 2.94545 2.94625 2.95286 2.96307 2.96991 2.97932 2.99525 3.00901 3.01473 3.03003 3.06374 3.07441 3.08360 3.08710 3.09495 3.10982 3.12053 3.12893 3.14950 3.15111 3.15857 3.17286 3.17487 3.20807 3.22813 3.23965 3.24663 3.27070 3.28312 3.29613 3.32854 3.34800 3.35067 3.36966 3.38023 3.40890 3.41566 3.45813 3.49809 3.54579 3.55085 3.56262 3.58742 3.60448 3.63450 3.64442 3.66362 3.68107 3.71092 3.72259 3.74699 3.80751 3.81275 3.83103 3.85378 3.86664 3.87044 3.97664 3.99829 4.03198 4.03870 4.08515 4.09988 4.12842 4.13396 4.15175 4.16090 4.17784 4.24387 4.24833 4.31655 4.35249 4.56905 4.57957 4.84104 4.86161 5.07682 5.10602 5.17048 5.22194 5.44070 5.46243 5.67019 5.87186 5.90374 9.79915 9.84056 23.56574 23.61371 23.64098 23.81378 23.86096 23.87877 23.90088 23.95601 23.95702 23.96594 23.98697 23.98751 24.00064 24.03082 24.07840 24.08278 24.09823 24.11074 24.19366 24.19704 24.21329 25.96353 26.03063 26.09811 26.25246 26.70598 26.73016 49.95838 49.98791 50.02391 215.79737 215.84359 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 Cl Cl O O O 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 H 0.412255 0.385435 -0.008906 -0.384952 -0.072869 0.011929 -0.243610 -0.001327 -0.256317 -0.754991 -0.069144 0.079334 -0.961377 -0.366005 0.079478 0.340512 -0.302942 -0.223007 -0.235173 -0.244014 -0.244211 0.153793 -0.127930 -0.048937 -0.308492 -0.254500 0.211087 0.201162 0.167587 0.159871 0.167545 0.173819 0.171990 0.142768 0.265968 0.222828 0.228265 0.185860 0.160839 0.169789 0.163314 0.176680 0.172376 0.171284 0.168230 0.164707 -0.00000 2.39956320e-02 1.88384312e+00 -9.23292358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0610 4.7883 -2.3468 5.3328 -177.6978 -156.6821 -168.2636 23.2994 4.2631 -0.4447 -10.1500 10.8657 -0.7157 23.2994 4.2631 -0.4447 28.3111 -2.7111 -8.3562 -28.0761 20.6459 16.2503 -8.3411 20.9222 -3.3333 -29.4339 -5695.0598 -3986.5791 -2415.4914 381.2316 90.3405 191.8481 44.6978 -47.6992 -18.2425 -1771.2542 -1374.8108 -1073.3779 -51.0070 70.9371 -11.2597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1958.7000765 3.687E-9 3.319E-6 18.2907891,-18.2702653,-0.0205238,5.692166,2.1543553,-0.5000903 C01 [X(C21H20Cl2O3)] -1.2495193 -0.9862558 -1.3667152 -0.000000230 0.000006626 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Gaussian 16 GINC-BELVIS19 VALENTIN Optimization Permethrin-cis/ CONF148 water EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1604,1.9462,2.8226;-.1641,-.8084,2.7535;.2231,1.9048,-.4768;-.2875,4.0928,-.4647;1.9713,-2.729,-.0631;-2.6841,1.3921,-1.3305;-2.6215,1.2375,.1583;-2.0661,2.5224,-.4889;-4.0346,1.7222,-1.9404;-1.8215,.5249,-2.2244;-1.7645,.2202,.8196;-.6439,2.9202,-.4795;-1.131,.4186,1.9702;1.6303,2.2167,-.3921;2.4146,.9299,-.3392;1.7839,-.3095,-.2508;3.8125,.9967,-.3604;2.5517,-1.4716,-.1939;4.5652,-.1733,-.2888;3.9417,-1.4187,-.2082;.6774,-2.9277,-.5519;.3754,-2.6823,-1.8901;-.2771,-3.4327,.323;-.9145,-2.9367,-2.3498;-1.5648,-3.6882,-.1497;-1.8884,-3.4362,-1.4827;-3.5476,1.4292,.6946;-2.6974,3.3931,-.3677;-4.5882,.7995,-2.1413;-4.6379,2.345,-1.2757;-3.9064,2.2536,-2.8883;-2.3649,-.3927,-2.4648;-1.6094,1.0466,-3.1623;-.8748,.2441,-1.7704;-1.6635,-.7562,.3554;1.9189,2.8138,-1.2601;1.8029,2.8141,.5068;.708,-.3734,-.2255;4.3068,1.9595,-.4326;5.6478,-.1202,-.3049;4.5149,-2.3367,-.1602;1.1375,-2.2871,-2.5508;-.011,-3.6093,1.3573;-1.1587,-2.7389,-3.387;-2.3154,-4.0747,.5303;-2.8922,-3.6258,-1.8446; Optimization Permethrin-cis/ CONF148 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 35 35 16 16 16 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 3 3 0 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 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CONF148/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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7496 1.7475 1.3352 1.4439 1.2257 1.3911 1.3973 1.4981 1.5387 1.5181 1.515 1.5422 1.4855 1.0872 1.4768 1.0824 1.0946 1.0926 1.0942 1.0933 1.094 1.0869 1.3284 1.0858 1.5079 1.0924 1.093 1.3934 1.3996 1.394 1.0781 1.3931 1.0846 1.3911 1.395 1.084 1.0833 1.3936 1.3898 1.3928 1.0833 1.3954 1.0824 1.3963 1.0838 1.3947 1.084 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 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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.9485 118.8169 117.317 120.2282 114.6704 120.9607 113.1966 122.4961 115.8761 123.3404 111.5222 113.1144 126.0303 114.697 124.6537 114.4024 110.1402 109.9028 111.7574 110.4518 108.2291 108.0405 108.3524 109.0984 110.0786 113.4169 107.9447 107.9361 108.2058 123.9485 118.6289 117.4038 122.5971 114.861 122.5395 113.8291 122.9828 123.175 108.9457 109.2084 108.6763 110.9117 110.8159 108.2397 121.7222 118.5705 119.7006 119.6543 120.3947 119.951 119.9165 119.8996 120.1838 121.8421 116.886 121.2165 120.752 119.843 119.4025 118.7549 119.7378 121.5069 120.7637 117.8659 121.309 119.0432 119.8313 121.1207 119.1485 119.4722 121.3758 120.4177 119.4223 120.1593 120.3182 119.4585 120.2203 119.7589 120.08 120.1611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 2.8522 -176.6062 177.3688 -61.3516 56.5292 27.5301 -155.1472 57.4011 -125.4141 142.4842 -3.2342 -2.0094 -147.7279 -139.061 4.3687 2.294 145.7237 -87.2736 32.9055 153.6132 -155.9984 -35.8193 84.8884 59.6363 179.8155 -59.4769 89.152 -152.5728 -31.1861 161.4321 -80.2927 41.094 -56.6947 61.5805 -177.0328 -2.7241 -143.3686 137.1444 -3.5001 143.897 -37.727 69.7719 -111.8521 -69.5401 108.8359 -42.1526 138.3886 31.0153 -148.4435 173.0567 -6.4021 -3.1969 178.1996 178.4088 -0.1948 -5.8963 175.0513 -126.1307 54.8169 113.6224 -65.43 -179.4956 0.4564 -0.4537 179.4983 178.8677 -1.1455 -0.2044 179.7825 177.9536 0.7459 -1.9986 -179.2063 0.5913 -179.974 -179.3955 0.0392 -177.7042 2.4914 -0.3636 179.8319 -0.3079 179.4929 -179.7452 0.0557 177.7852 -3.0026 0.6982 179.9104 -177.6467 3.0197 -0.4781 -179.8117 -0.2884 179.4056 -179.4901 0.2038 -0.1542 -179.5228 179.1663 -0.2023 -0.3285 179.5815 179.9798 -0.1102 0.5527 -179.3573 179.9165 0.0065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00171 0.00223 0.00258 0.00286 0.00407 0.01196 0.01448 0.01692 0.01736 0.01745 0.01751 0.01796 0.01863 0.01869 0.01983 0.02020 0.02046 0.02194 0.02269 0.02288 0.02332 0.02437 0.02446 0.02583 0.02652 0.02767 0.02905 0.02977 0.03013 0.03095 0.03279 0.03602 0.04267 0.04395 0.04491 0.04549 0.04630 0.05679 0.05772 0.05884 0.06335 0.06697 0.07188 0.09196 0.09976 0.10558 0.10679 0.10995 0.11319 0.11542 0.11688 0.11759 0.11874 0.12107 0.12139 0.12309 0.12339 0.12396 0.12463 0.13733 0.14086 0.14631 0.14916 0.15587 0.16400 0.17020 0.17542 0.18038 0.18350 0.18751 0.19163 0.19318 0.19484 0.19997 0.20416 0.20763 0.21811 0.22121 0.23181 0.23677 0.24453 0.25155 0.26308 0.26491 0.28976 0.29163 0.29489 0.29831 0.30784 0.31827 0.32608 0.32957 0.33066 0.33110 0.33347 0.33356 0.33402 0.33783 0.34165 0.34213 0.34826 0.35304 0.35480 0.35484 0.35564 0.35608 0.35703 0.35765 0.35872 0.35974 0.36002 0.36073 0.36326 0.37276 0.38737 0.39205 0.40798 0.43245 0.44611 0.45383 0.46206 0.46303 0.46512 0.47658 0.49901 0.51086 0.57384 0.62150 0.66940 0.76382 1.50573 Angle between quadratic step and forces= 81.97 degrees. 1 2 0.00023197 0.00000011 0.00000003 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 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 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 3.30620 3.30227 2.52316 2.72849 2.31615 2.62880 2.64056 2.83105 2.90778 2.86879 2.86294 2.91428 2.80718 2.05456 2.79073 2.04536 2.06845 2.06475 2.06770 2.06595 2.06733 2.05391 2.51032 2.05182 2.84949 2.06428 2.06552 2.63323 2.64494 2.63429 2.03739 2.63253 2.04968 2.62874 2.63626 2.04850 2.04710 2.63356 2.62632 2.63204 2.04721 2.63690 2.04548 2.63869 2.04804 2.63559 2.04849 2.04804 2.05859 2.07375 2.04757 2.09838 2.00138 2.11116 1.97565 2.13796 2.02242 2.15270 1.94643 1.97422 2.19964 2.00184 2.17562 1.99670 1.92231 1.91817 1.95053 1.92775 1.88895 1.88566 1.89111 1.90413 1.92123 1.97950 1.88399 1.88384 1.88855 2.16331 2.07046 2.04908 2.13972 2.00470 2.13872 1.98669 2.14645 2.14981 1.90146 1.90605 1.89676 1.93577 1.93410 1.88914 2.12445 2.06945 2.08917 2.08836 2.10128 2.09354 2.09294 2.09264 2.09760 2.12655 2.04004 2.11563 2.10752 2.09166 2.08397 2.07266 2.08982 2.12070 2.10772 2.05715 2.11724 2.07770 2.09145 2.11396 2.07953 2.08518 2.11841 2.10169 2.08431 2.09718 2.09995 2.08494 2.09824 2.09019 2.09579 2.09721 0.04978 -3.08236 3.09567 -1.07079 0.98662 0.48049 -2.70783 1.00184 -2.18889 2.48682 -0.05645 -0.03507 -2.57834 -2.42707 0.07625 0.04004 2.54336 -1.52321 0.57431 2.68106 -2.72269 -0.62516 1.48158 1.04085 3.13837 -1.03807 1.55600 -2.66290 -0.54430 2.81752 -1.40137 0.71723 -0.98951 1.07478 -3.08981 -0.04754 -2.50225 2.39362 -0.06109 2.51148 -0.65846 1.21775 -1.95219 -1.21370 1.89954 -0.73570 2.41534 0.54132 -2.59083 3.02041 -0.11174 -0.05580 3.11017 3.11382 -0.00340 -0.10291 3.05522 -2.20140 0.95674 1.98308 -1.14197 -3.13279 0.00797 -0.00792 3.13284 3.12183 -0.01999 -0.00357 3.13780 3.10588 0.01302 -0.03488 -3.12774 0.01032 -3.14114 -3.13104 0.00068 -3.10152 0.04348 -0.00635 3.13866 -0.00537 3.13274 -3.13714 0.00097 3.10294 -0.05241 0.01219 3.14003 -3.10052 0.05270 -0.00834 -3.13831 -0.00503 3.13122 -3.13269 0.00356 -0.00269 -3.13326 3.12704 -0.00353 -0.00573 3.13429 3.14124 -0.00192 0.00965 -3.13037 3.14014 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00019 -0.00021 -0.00022 -0.00022 -0.00024 -0.00018 -0.00018 -0.00020 -0.00001 -0.00004 -0.00004 -0.00007 0.00022 0.00025 0.00026 0.00029 0.00030 0.00033 -0.00018 -0.00018 -0.00015 -0.00015 -0.00014 -0.00014 0.00000 0.00001 -0.00003 -0.00001 0.00049 0.00039 0.00056 0.00046 0.00055 0.00045 -0.00012 -0.00018 -0.00002 -0.00008 0.00012 0.00011 0.00002 0.00001 0.00001 0.00001 0.00007 0.00007 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 3.30621 3.30227 2.52317 2.72850 2.31615 2.62879 2.64055 2.83105 2.90777 2.86877 2.86295 2.91430 2.80716 2.05456 2.79073 2.04536 2.06845 2.06475 2.06770 2.06595 2.06734 2.05391 2.51032 2.05182 2.84949 2.06429 2.06551 2.63323 2.64494 2.63429 2.03739 2.63253 2.04968 2.62874 2.63625 2.04850 2.04710 2.63357 2.62631 2.63203 2.04721 2.63691 2.04548 2.63870 2.04804 2.63558 2.04849 2.04804 2.05858 2.07378 2.04760 2.09832 2.00141 2.11113 1.97566 2.13794 2.02246 2.15266 1.94642 1.97424 2.19966 2.00181 2.17567 1.99666 1.92231 1.91816 1.95054 1.92775 1.88895 1.88567 1.89111 1.90413 1.92123 1.97950 1.88399 1.88385 1.88853 2.16326 2.07052 2.04908 2.13972 2.00471 2.13872 1.98669 2.14643 2.14983 1.90146 1.90601 1.89679 1.93574 1.93413 1.88914 2.12445 2.06945 2.08917 2.08837 2.10128 2.09354 2.09293 2.09264 2.09761 2.12656 2.04004 2.11562 2.10752 2.09165 2.08396 2.07267 2.08982 2.12070 2.10773 2.05715 2.11724 2.07770 2.09144 2.11397 2.07953 2.08520 2.11839 2.10168 2.08432 2.09717 2.09995 2.08493 2.09825 2.09018 2.09579 2.09721 0.04959 -3.08255 3.09553 -1.07098 0.98643 0.48040 -2.70792 1.00178 -2.18898 2.48682 -0.05652 -0.03504 -2.57838 -2.42698 0.07630 0.04016 2.54344 -1.52328 0.57424 2.68099 -2.72279 -0.62527 1.48147 1.04073 3.13825 -1.03819 1.55580 -2.66309 -0.54451 2.81730 -1.40159 0.71699 -0.98969 1.07461 -3.09000 -0.04756 -2.50229 2.39358 -0.06115 2.51170 -0.65821 1.21801 -1.95190 -1.21340 1.89987 -0.73588 2.41515 0.54117 -2.59098 3.02027 -0.11188 -0.05579 3.11018 3.11379 -0.00342 -0.10242 3.05562 -2.20084 0.95719 1.98364 -1.14152 -3.13291 0.00779 -0.00794 3.13276 3.12195 -0.01988 -0.00354 3.13781 3.10589 0.01303 -0.03482 -3.12768 0.01031 -3.14113 -3.13104 0.00070 -3.10152 0.04348 -0.00634 3.13865 -0.00538 3.13275 -3.13717 0.00096 3.10291 -0.05244 0.01219 3.14003 -3.10050 0.05272 -0.00836 -3.13832 -0.00503 3.13123 -3.13268 0.00358 -0.00268 -3.13325 3.12705 -0.00352 -0.00574 3.13429 3.14122 -0.00193 0.00965 -3.13038 3.14014 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001358 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.493261e-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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7496 1.7475 1.3352 1.4439 1.2257 1.3911 1.3973 1.4981 1.5387 1.5181 1.515 1.5422 1.4855 1.0872 1.4768 1.0824 1.0946 1.0926 1.0942 1.0933 1.094 1.0869 1.3284 1.0858 1.5079 1.0924 1.093 1.3934 1.3996 1.394 1.0781 1.3931 1.0846 1.3911 1.395 1.084 1.0833 1.3936 1.3898 1.3928 1.0833 1.3954 1.0824 1.3963 1.0838 1.3947 1.084 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 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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.9485 118.8169 117.317 120.2282 114.6704 120.9607 113.1966 122.4961 115.8761 123.3404 111.5222 113.1144 126.0303 114.697 124.6537 114.4024 110.1402 109.9028 111.7574 110.4518 108.2291 108.0405 108.3524 109.0984 110.0786 113.4169 107.9447 107.9361 108.2058 123.9485 118.6289 117.4038 122.5971 114.861 122.5395 113.8291 122.9828 123.175 108.9457 109.2084 108.6763 110.9117 110.8159 108.2397 121.7222 118.5705 119.7006 119.6543 120.3947 119.951 119.9165 119.8996 120.1838 121.8421 116.886 121.2165 120.752 119.843 119.4025 118.7549 119.7378 121.5069 120.7637 117.8659 121.309 119.0432 119.8313 121.1207 119.1485 119.4722 121.3758 120.4177 119.4223 120.1593 120.3182 119.4585 120.2203 119.7589 120.08 120.1611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 2.8522 -176.6062 177.3688 -61.3516 56.5292 27.5301 -155.1472 57.4011 -125.4141 142.4842 -3.2342 -2.0094 -147.7279 -139.061 4.3687 2.294 145.7237 -87.2736 32.9055 153.6132 -155.9984 -35.8193 84.8884 59.6363 179.8155 -59.4769 89.152 -152.5728 -31.1861 161.4321 -80.2927 41.094 -56.6947 61.5805 -177.0328 -2.7241 -143.3686 137.1444 -3.5001 143.897 -37.727 69.7719 -111.8521 -69.5401 108.8359 -42.1526 138.3886 31.0153 -148.4435 173.0567 -6.4021 -3.1969 178.1996 178.4088 -0.1948 -5.8963 175.0513 -126.1307 54.8169 113.6224 -65.43 -179.4956 0.4564 -0.4537 179.4983 178.8677 -1.1455 -0.2044 179.7825 177.9536 0.7459 -1.9986 -179.2063 0.5913 -179.974 -179.3955 0.0392 -177.7042 2.4914 -0.3636 179.8319 -0.3079 179.4929 -179.7452 0.0557 177.7852 -3.0026 0.6982 179.9104 -177.6467 3.0197 -0.4781 -179.8117 -0.2884 179.4056 -179.4901 0.2038 -0.1542 -179.5228 179.1663 -0.2023 -0.3285 179.5815 179.9798 -0.1102 0.5527 -179.3573 179.9165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 734 A 708 A 708 1130 734 102 102 2758.5094420859 46 46 46 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 -0.0632155300 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.930027 0.000000 3.577909 4.236243 0.000000 4.021927 5.864586 2.246829 0.000000 6.323952 4.022693 4.969867 7.197265 0.000000 4.458375 5.279359 3.073032 3.713127 6.345348 0.000000 3.120204 4.118137 2.990007 3.740147 6.072545 1.498126 0.000000 3.481123 5.022363 2.371000 2.372827 6.637656 1.538730 1.542171 0.000000 5.567559 6.589137 4.505914 4.673196 7.707659 1.518096 2.576123 2.573390 0.000000 5.284821 5.413303 3.023006 4.263779 5.444706 1.515005 2.612456 2.657345 2.532129 0.000000 2.712208 2.712720 2.910136 4.339151 4.840767 2.615779 1.485494 2.665179 3.876488 3.059763 0.000000 3.481215 4.958270 1.335199 1.225655 6.239114 2.687357 2.673799 1.476791 3.881566 3.188905 3.198980 0.000000 1.749563 1.747484 3.167054 4.487793 4.864793 3.775595 2.485027 3.368626 5.042184 4.252445 1.328404 3.535031 0.000000 4.265585 4.718660 1.443855 2.683819 4.968353 4.491632 4.397662 3.710227 5.893442 4.258444 4.120533 2.382130 4.054454 0.000000 4.879557 4.385910 2.402531 4.161826 3.696032 5.214759 5.069953 4.757591 6.692074 4.654350 4.394473 3.651777 4.262191 1.507883 0.000000 4.816903 3.615176 2.718486 4.869940 2.434051 4.901497 4.686991 4.785195 6.390397 4.194089 3.743978 4.046898 3.736281 2.534756 1.393448 0.000000 5.980136 5.363584 3.704343 5.138709 4.166484 6.580574 6.459351 6.074663 8.037395 5.953111 5.753095 4.855261 5.495825 2.500272 1.399642 2.415232 0.000000 5.878780 4.062359 4.111249 6.252724 1.391103 6.075104 5.850213 6.112467 7.525262 5.218624 4.745396 5.438871 4.671043 3.806775 2.409792 1.394008 2.776652 0.000000 6.852369 5.659070 4.817429 6.463657 3.648357 7.489200 7.337448 7.160989 8.959700 6.709965 6.437994 6.061413 6.156288 3.786334 2.417550 2.784835 1.393077 2.397570 0.000000 6.821994 5.099216 4.994605 6.951879 2.370744 7.284392 7.089796 7.190554 8.745682 6.407618 6.025193 6.318844 5.818388 4.311919 2.804517 2.426595 2.423684 1.391069 1.395048 0.000000 6.206450 4.015629 4.854430 7.087093 1.397323 5.528823 5.360622 6.101991 6.764080 4.578537 4.213471 5.995826 4.563936 5.234378 4.236129 2.858389 5.026626 2.400327 4.771836 3.612592 0.000000 6.781655 5.036372 4.802292 6.955097 2.426272 5.125926 5.342455 5.917135 6.232971 3.901873 4.510638 5.866615 5.175597 5.274346 4.428531 3.209583 5.262032 3.013155 5.139343 4.140503 1.393618 0.000000 5.996675 3.578609 5.420168 7.566593 2.387342 5.639774 5.228155 6.270723 6.768642 4.953522 3.975196 6.413867 4.274874 6.005381 5.168745 3.785672 6.067219 3.480682 5.868959 4.704917 1.389788 2.426241 0.000000 7.117363 5.579963 5.314355 7.304867 3.687799 4.786397 5.160243 5.881360 5.622066 3.580692 4.553404 6.154276 5.474270 6.071739 5.484208 4.311563 6.463316 4.336943 6.473826 5.520273 2.401405 1.392816 2.792196 0.000000 6.383121 4.322419 5.880894 7.891435 3.664939 5.334509 5.047120 6.239957 6.211145 4.703266 4.031700 6.680410 4.641961 6.718266 6.099094 4.758160 7.135028 4.675611 7.067552 5.956166 2.401621 2.793803 1.395389 2.414162 0.000000 6.930812 5.274814 5.830650 7.764384 4.172827 4.895872 5.007371 6.043497 5.605771 4.030543 4.322646 6.554360 5.230308 6.747280 6.235920 4.977938 7.308269 5.023468 7.329378 6.299564 2.776382 2.420544 2.420147 1.396336 1.394695 0.000000 3.239460 4.548980 3.976942 4.366566 6.951482 2.201851 1.087226 2.188739 2.695675 3.509684 2.157963 3.468830 2.913482 5.348952 6.071711 5.686959 7.447862 6.812149 8.327762 8.063195 6.195776 6.243010 5.871304 5.938273 5.552654 5.582691 0.000000 3.825421 5.814765 3.279686 2.511390 7.705192 2.220566 2.220138 1.082359 2.655826 3.527173 3.513877 2.110247 4.094785 4.484844 5.674603 5.814205 6.937004 7.158816 8.091412 8.201047 7.167739 6.976412 7.275024 6.868322 7.174571 6.966860 2.389119 0.000000 6.140453 6.790916 5.209672 5.670382 7.732837 2.152690 3.057434 3.472721 1.094578 2.781534 4.132320 4.776681 5.385381 6.613455 7.232172 6.738528 8.589689 7.741368 9.389478 9.023139 6.644231 6.068269 6.524605 5.243967 5.766019 5.066013 3.085783 3.667035 0.000000 5.389623 6.796485 4.945825 4.758059 8.420058 2.174425 2.710857 2.695352 1.092620 3.484935 4.142646 4.113034 5.152225 6.331474 7.253798 7.023970 8.606113 8.211390 9.592302 9.429461 7.521851 7.126317 7.413088 6.550857 6.863712 6.405075 2.430960 2.385031 1.772048 0.000000 6.344218 7.430316 4.794751 4.727929 8.207052 2.159323 3.459055 3.035797 1.094182 2.788528 4.740364 4.109841 5.888587 6.073493 6.943019 6.775349 8.218998 7.927420 9.187751 9.069831 7.301836 6.610127 7.471175 6.015069 6.948945 6.198573 3.693996 3.018824 1.771199 1.773105 0.000000 5.905769 5.678608 3.991074 5.332596 5.479906 2.138760 3.099028 3.534292 2.745073 1.093255 3.394632 4.228393 4.674456 5.202600 5.395551 4.703370 6.672350 5.522169 7.267002 6.776337 4.397904 3.616907 4.623041 2.930676 4.106091 3.233331 3.834087 4.340597 2.543436 3.751723 3.091701 0.000000 6.068796 6.366031 3.362548 4.278381 6.056541 2.151753 3.476679 3.087667 2.798381 1.093986 4.069744 3.411844 5.192944 4.420290 4.916972 4.672300 6.103340 5.698021 6.918847 6.754212 5.276289 4.411652 5.829798 4.124277 5.612130 4.795242 4.333495 3.807888 3.158613 3.797004 2.609281 1.768895 0.000000 4.906566 4.698743 2.374156 4.106395 4.455825 2.187548 2.785270 2.872609 3.492569 1.086885 2.738678 2.980190 3.753484 3.473633 3.652238 3.111938 4.952296 4.143622 5.653501 5.329525 3.735600 3.184508 4.272983 3.233392 4.308809 3.828175 3.824251 3.899471 3.773033 4.338173 3.805087 1.763059 1.766666 0.000000 3.693627 2.828676 3.366351 5.106715 4.156805 2.915361 2.220633 3.409345 4.127364 2.884729 1.085778 3.905428 2.066707 4.499515 4.467251 3.528682 5.794089 4.310628 6.288937 5.672289 3.319467 3.592953 3.014439 3.554422 2.976838 3.257607 2.905299 4.336830 4.148228 4.596156 4.960943 2.928777 3.953143 2.478256 0.000000 5.186821 5.793812 2.077457 2.671458 5.670846 4.818115 5.011187 4.069364 6.090874 4.489961 4.961812 2.681195 5.047203 1.092372 2.154723 3.285078 2.774348 4.461129 4.107191 4.807544 5.916790 5.743395 6.807875 6.502633 7.459595 7.321745 5.968294 4.737388 6.868524 6.573597 6.074481 5.484957 4.380723 3.829950 5.309265 0.000000 3.859681 4.694580 2.071268 2.636028 5.574851 5.052849 4.709833 4.005687 6.423215 5.082935 4.421820 2.640245 4.060527 1.093026 2.154023 3.214151 2.844833 4.406629 4.145787 4.796053 5.946094 6.163837 6.586482 6.972516 7.352007 7.526616 5.529986 4.620965 7.205373 6.699377 6.666120 6.040292 5.313248 4.354359 4.978503 1.770707 0.000000 4.261733 3.134361 2.342746 4.582057 2.677922 3.980519 3.718538 4.018710 5.461141 3.346755 2.749117 3.569323 2.971614 2.754466 2.150421 1.078143 3.396127 2.146245 3.862898 3.398539 2.575277 2.865696 3.260398 3.703419 4.019829 4.207399 4.712298 5.079711 5.752862 6.088579 5.940027 3.802293 4.001417 2.296298 2.471391 3.563031 3.448960 0.000000 6.362860 6.148283 4.084291 5.065457 5.251019 7.071119 6.990787 6.397867 8.479846 6.544026 6.438423 5.043231 6.141445 2.689099 2.156144 3.397949 1.084644 3.861277 2.153254 3.405300 6.088645 6.255086 7.117444 7.410134 8.151818 8.282286 7.952500 7.149702 9.131574 8.992580 8.577469 7.360330 6.579195 5.619652 6.606038 2.667644 2.807484 4.293807 0.000000 7.771843 6.603428 5.792858 7.280223 4.514500 8.529913 8.392740 8.155961 9.990837 7.738906 7.504765 6.989953 7.170626 4.648502 3.399569 3.868853 2.149118 3.379937 1.084018 2.146186 5.713802 6.072462 6.816908 7.428159 8.048360 8.317240 9.378354 9.054795 10.439982 10.621409 10.177962 8.303180 7.886231 6.695046 7.368492 4.839934 4.904222 4.946912 2.477847 0.000000 7.710296 5.720000 6.042337 8.030788 2.575467 8.191423 7.987716 8.186993 9.629976 7.252543 6.850386 7.372239 6.633714 5.395165 3.887659 3.402350 3.412491 2.145580 2.167759 1.083277 3.902389 4.499645 4.939357 5.884906 6.228109 6.630180 8.939556 9.213614 9.829878 10.340961 9.971512 7.511442 7.613524 6.188798 6.398121 5.871658 5.859173 4.283831 4.309862 2.493447 0.000000 7.216260 5.658284 4.765455 6.861893 2.660657 5.443435 5.821675 6.135556 6.572468 4.095103 5.105652 5.880478 5.736442 5.018633 4.107482 3.101413 4.768333 2.867036 4.618772 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4.498807 6.573614 8.474126 4.531983 5.786626 5.333978 6.679981 6.531749 5.384134 4.339729 7.262404 4.864772 7.483380 6.940857 5.620637 8.004000 5.566837 7.951963 6.837477 3.382846 3.877805 2.147090 3.398881 1.084016 2.154574 5.642566 7.531268 6.005100 7.061707 7.366507 4.746568 6.353057 5.101052 3.386488 8.281709 8.025983 4.838549 9.010662 8.930150 7.081667 4.961002 2.492144 4.297367 0.000000 7.471917 6.043389 6.493337 8.262329 5.256573 5.048522 5.266549 6.349841 5.469474 4.303399 4.812642 7.054724 5.832005 7.529772 7.154258 5.950154 8.277919 6.082902 8.363735 7.365545 3.860129 3.401392 3.402205 2.154367 2.153749 1.083776 5.694817 7.175240 4.748499 6.246721 6.056859 3.333979 5.021260 4.364830 3.819004 8.059605 8.309355 5.114745 9.220328 9.358992 7.704762 4.304596 4.307404 2.484030 2.484832 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3425,-1.1841,2.4758;-.363,-.1281,2.8635;1.1672,-1.3262,-.9006;3.1247,-2.358,-1.2906;-3.3981,.2634,.2526;2.6884,1.3281,-1.1911;2.629,1.0045,.2705;3.1609,-.0565,-.7143;3.8,2.2518,-1.6555;1.4108,1.4829,-1.9905;1.3457,.8655,1.0056;2.4987,-1.3456,-.9981;1.1408,-.0126,1.9811;.4566,-2.5686,-1.091;-1.0161,-2.3284,-.8739;-1.5002,-1.1004,-.4275;-1.9081,-3.3804,-1.1118;-2.8697,-.9289,-.2313;-3.2723,-3.1966,-.8976;-3.7662,-1.968,-.4584;-2.7065,1.4535,.0119;-2.4095,1.8547,-1.2892;-2.3802,2.2476,1.1048;-1.7597,3.0701,-1.4904;-1.7335,3.4655,.891;-1.4169,3.8768,-.4035;3.4279,1.4182,.8809;4.2354,-.1857,-.695;3.4789,3.2945,-1.5684;4.7081,2.1231,-1.0617;4.0441,2.0589,-2.7046;1.0839,2.5251,-1.9441;1.5918,1.2329,-3.0401;.5967,.8603,-1.6287;.5276,1.5341,.7552;.6464,-2.9401,-2.1005;.8395,-3.3036,-.3783;-.8223,-.2849,-.233;-1.5352,-4.3366,-1.4627;-3.962,-4.0123,-1.0818;-4.8253,-1.8092,-.2957;-2.6734,1.216,-2.1236;-2.6221,1.9055,2.1028;-1.5171,3.3835,-2.4991;-1.4697,4.0853,1.7403;-.9053,4.8184,-.5658; 0.2105520 0.1677257 0.1396227 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 6.83D-07 NBFU= 705 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= 732 732 732 732 732 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70007649181 -1958.70007649 1 1.952083104407e+03 -1.012154244323e+04 3.452300063400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14192 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 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= 800000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.15D-14 1.00D-09 XBig12= 3.19D+02 6.88D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.15D-14 1.00D-09 XBig12= 4.73D+01 8.84D-01. 138 vectors produced by pass 2 Test12= 6.15D-14 1.00D-09 XBig12= 3.87D-01 4.26D-02. 138 vectors produced by pass 3 Test12= 6.15D-14 1.00D-09 XBig12= 1.36D-03 2.85D-03. 138 vectors produced by pass 4 Test12= 6.15D-14 1.00D-09 XBig12= 3.63D-06 1.34D-04. 128 vectors produced by pass 5 Test12= 6.15D-14 1.00D-09 XBig12= 7.03D-09 5.33D-06. 50 vectors produced by pass 6 Test12= 6.15D-14 1.00D-09 XBig12= 1.13D-11 2.41D-07. 3 vectors produced by pass 7 Test12= 6.15D-14 1.00D-09 XBig12= 1.62D-14 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-15 Solved reduced A of dimension 871 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 402.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.776 21.133 449.452 -27.214 7.142 361.794 412.883 16.192 464.946 -30.456 7.639 384.708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT150957.200S 2023-05-13T18:50:35.000 -101.57288 -101.57079 -19.17706 -19.16927 -19.12001 -10.31552 -10.28773 -10.24281 -10.23980 -10.23535 -10.20258 -10.19878 -10.19833 -10.19457 -10.19411 -10.18037 -10.17970 -10.17966 -10.17870 -10.17765 -10.17526 -10.17503 -10.17488 -10.17332 -10.15801 -10.15503 -9.48748 -9.48556 -7.25218 -7.25039 -7.24231 -7.24182 -7.24020 -7.23990 -1.12088 -1.08283 -1.02877 -0.92419 -0.88885 -0.87221 -0.85914 -0.84362 -0.79297 -0.77109 -0.76487 -0.75585 -0.74194 -0.73447 -0.71345 -0.68912 -0.65940 -0.64108 -0.62036 -0.60951 -0.58976 -0.58621 -0.56626 -0.54892 -0.54396 -0.51611 -0.50396 -0.50055 -0.49757 -0.49284 -0.48755 -0.48057 -0.47503 -0.46601 -0.45464 -0.44711 -0.44026 -0.43727 -0.43432 -0.42959 -0.42300 -0.41516 -0.40806 -0.40457 -0.39840 -0.38958 -0.38308 -0.38081 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0.80730 0.81592 0.81914 0.82357 0.82680 0.84017 0.84256 0.84845 0.85325 0.85712 0.86716 0.87607 0.87786 0.88575 0.88864 0.89367 0.89786 0.90538 0.91293 0.91930 0.92210 0.93272 0.94266 0.94327 0.94962 0.94983 0.96376 0.97030 0.97604 0.98807 0.98915 0.99308 1.00285 1.00952 1.02361 1.02936 1.03657 1.04579 1.04882 1.05294 1.05939 1.06358 1.06523 1.07406 1.07742 1.08193 1.09468 1.10146 1.11008 1.11558 1.12432 1.13225 1.13526 1.14627 1.14993 1.16032 1.17532 1.18049 1.19029 1.19374 1.20234 1.20701 1.20867 1.23612 1.24140 1.26017 1.27788 1.28263 1.28929 1.29701 1.30149 1.31453 1.31987 1.34504 1.35382 1.35463 1.36490 1.39101 1.40268 1.41352 1.41981 1.43996 1.44948 1.46243 1.46809 1.47560 1.48817 1.49039 1.50076 1.50381 1.51419 1.52378 1.52731 1.53220 1.54188 1.54892 1.55267 1.56351 1.56575 1.57122 1.57571 1.57899 1.58558 1.58751 1.59995 1.60179 1.60878 1.61705 1.62348 1.63052 1.64329 1.64444 1.65034 1.66218 1.67317 1.68033 1.68794 1.68943 1.70009 1.70345 1.71185 1.71188 1.71978 1.72608 1.73107 1.73922 1.74431 1.75452 1.76396 1.76633 1.77423 1.77901 1.79203 1.80007 1.80969 1.81949 1.82246 1.84322 1.84829 1.85979 1.88110 1.88435 1.88912 1.89565 1.90115 1.91716 1.91916 1.92491 1.93165 1.93539 1.93932 1.94391 1.94758 1.95488 1.95882 1.96899 1.97310 1.97702 1.99056 1.99276 2.00140 2.00998 2.01614 2.02272 2.02886 2.03570 2.04220 2.05096 2.05556 2.07314 2.08292 2.09293 2.10102 2.11473 2.12241 2.12621 2.14116 2.15407 2.16875 2.18585 2.19683 2.20979 2.22755 2.23302 2.24428 2.25377 2.26586 2.27373 2.28092 2.29645 2.31232 2.32675 2.33465 2.34003 2.34302 2.36040 2.37920 2.39336 2.41526 2.42380 2.43143 2.43569 2.44239 2.45739 2.46252 2.47608 2.48694 2.50161 2.50574 2.51283 2.53033 2.53438 2.53983 2.55087 2.55623 2.56349 2.58763 2.59761 2.61926 2.62560 2.63156 2.64282 2.64676 2.66192 2.67115 2.68250 2.68486 2.69790 2.70206 2.71957 2.73103 2.73881 2.74029 2.74689 2.75537 2.75737 2.76630 2.77049 2.78049 2.78178 2.79271 2.79719 2.81242 2.81656 2.82232 2.82603 2.83372 2.84065 2.84755 2.85255 2.85807 2.86514 2.87652 2.88339 2.88938 2.90941 2.91543 2.91820 2.94545 2.94625 2.95286 2.96307 2.96991 2.97932 2.99525 3.00901 3.01473 3.03003 3.06374 3.07441 3.08360 3.08710 3.09495 3.10982 3.12053 3.12893 3.14950 3.15111 3.15857 3.17286 3.17487 3.20807 3.22813 3.23965 3.24663 3.27070 3.28312 3.29613 3.32854 3.34800 3.35067 3.36966 3.38023 3.40890 3.41566 3.45813 3.49809 3.54579 3.55085 3.56262 3.58742 3.60448 3.63450 3.64442 3.66362 3.68107 3.71092 3.72259 3.74699 3.80751 3.81275 3.83103 3.85378 3.86664 3.87044 3.97664 3.99829 4.03198 4.03870 4.08515 4.09988 4.12842 4.13396 4.15175 4.16090 4.17784 4.24387 4.24833 4.31655 4.35249 4.56905 4.57957 4.84104 4.86161 5.07682 5.10602 5.17048 5.22194 5.44070 5.46243 5.67019 5.87186 5.90374 9.79915 9.84056 23.56574 23.61371 23.64098 23.81378 23.86096 23.87877 23.90088 23.95601 23.95702 23.96594 23.98697 23.98751 24.00064 24.03082 24.07840 24.08278 24.09823 24.11074 24.19366 24.19704 24.21329 25.96353 26.03063 26.09811 26.25246 26.70598 26.73016 49.95838 49.98791 50.02391 215.79737 215.84359 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 Cl Cl O O O 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 H 0.412255 0.385435 -0.008906 -0.384952 -0.072869 0.011929 -0.243610 -0.001327 -0.256317 -0.754991 -0.069144 0.079334 -0.961377 -0.366005 0.079478 0.340512 -0.302942 -0.223007 -0.235173 -0.244014 -0.244211 0.153793 -0.127930 -0.048937 -0.308492 -0.254500 0.211087 0.201162 0.167587 0.159871 0.167545 0.173819 0.171990 0.142768 0.265968 0.222828 0.228265 0.185860 0.160839 0.169789 0.163314 0.176680 0.172376 0.171284 0.168230 0.164707 -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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C 0.412255 0.385435 -0.008906 -0.384952 -0.072869 0.011929 -0.032523 0.199835 0.238686 -0.266414 0.196824 0.079334 -0.961377 0.085089 0.079478 0.526372 -0.142103 -0.223007 -0.065384 -0.080700 -0.244211 0.330472 0.044446 0.122347 -0.140262 -0.089794 0.00000 2.39957857e-02 1.88384294e+00 -9.23292271e-01 3.94776438e+02 2.11326471e+01 4.49452371e+02 -2.72136246e+01 7.14161863e+00 3.61793772e+02 -6.3521 0.0016 0.0019 0.0023 5.5521 6.1024 11.6207 26.8527 28.8074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0269 26.8279 28.6868 37.8509 48.3998 60.0121 66.0745 78.0953 83.1739 97.9321 114.8261 135.6970 174.8082 189.0877 202.5214 209.0156 216.3428 235.5291 245.0359 259.8414 271.5060 291.2604 313.8739 335.0108 342.7377 385.4503 396.1139 425.2593 434.8528 455.2835 460.5918 475.8066 491.2194 501.3912 553.1913 566.1204 581.9141 587.7757 624.5128 628.7120 634.0975 671.6703 702.5200 706.9402 720.1126 753.9499 783.6859 794.3996 798.8306 805.5410 845.4890 851.5122 871.8534 880.8743 892.7250 896.9472 916.7505 930.9647 967.1018 976.8805 983.9617 989.8905 991.6680 992.7775 1008.8440 1012.2942 1014.8313 1015.9080 1023.6904 1025.7411 1041.1578 1067.9061 1091.4667 1095.7281 1104.1749 1139.4247 1160.3094 1169.6788 1174.8961 1183.2280 1184.3978 1219.7699 1243.4244 1269.7332 1273.4105 1297.3807 1303.2321 1308.2041 1324.4929 1330.1133 1343.4218 1348.4721 1365.1142 1406.8817 1409.3484 1418.1222 1431.2527 1466.8390 1469.3450 1476.8187 1478.5992 1479.1859 1489.0501 1498.4305 1515.2345 1517.8705 1617.7233 1626.5530 1635.3996 1643.1507 1651.1966 1667.1142 3020.2848 3034.8125 3052.7533 3080.7736 3087.9909 3096.4235 3098.5204 3117.1308 3159.0043 3166.3553 3169.4902 3172.3968 3180.6856 3181.0395 3183.7225 3190.7184 3197.6250 3198.8927 3205.9083 3249.8697 5.9081 6.0546 7.0273 6.3766 10.7484 5.8764 6.0684 4.8866 7.0850 3.8061 4.1978 4.8437 2.5297 2.2835 2.6430 2.9987 4.4691 1.9049 4.1081 4.2291 2.3114 3.0083 5.0749 5.0232 6.8275 4.7576 3.4345 2.9455 4.4734 3.1869 3.3372 5.1274 3.7007 4.2081 3.7324 4.2844 7.4613 5.2897 5.4166 6.2015 5.3229 4.1946 2.3837 2.0889 3.9021 3.3559 1.6644 3.3455 1.9398 5.4647 1.4198 3.4492 3.4219 2.6468 1.4234 2.1918 1.3937 1.4993 2.4013 2.0191 1.5370 2.7864 1.4414 1.3595 1.3019 1.5760 5.7460 5.8923 1.8257 2.2890 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1604,1.9462,2.8226;-.1641,-.8084,2.7535;.2231,1.9048,-.4768;-.2875,4.0928,-.4647;1.9713,-2.729,-.0631;-2.6841,1.3921,-1.3305;-2.6215,1.2375,.1583;-2.0661,2.5224,-.4889;-4.0346,1.7222,-1.9404;-1.8215,.5249,-2.2244;-1.7645,.2202,.8196;-.6439,2.9202,-.4795;-1.131,.4186,1.9702;1.6303,2.2167,-.3921;2.4146,.9299,-.3392;1.7839,-.3095,-.2508;3.8125,.9967,-.3604;2.5517,-1.4716,-.1939;4.5652,-.1733,-.2888;3.9417,-1.4187,-.2082;.6774,-2.9277,-.5519;.3754,-2.6823,-1.8901;-.2771,-3.4327,.323;-.9145,-2.9367,-2.3498;-1.5648,-3.6882,-.1497;-1.8884,-3.4362,-1.4827;-3.5476,1.4292,.6946;-2.6974,3.3931,-.3677;-4.5882,.7995,-2.1413;-4.6379,2.345,-1.2757;-3.9064,2.2536,-2.8883;-2.3649,-.3927,-2.4648;-1.6094,1.0466,-3.1623;-.8748,.2441,-1.7704;-1.6635,-.7562,.3554;1.9189,2.8138,-1.2601;1.8029,2.8141,.5068;.708,-.3734,-.2255;4.3068,1.9595,-.4326;5.6478,-.1202,-.3049;4.5149,-2.3367,-.1602;1.1375,-2.2871,-2.5508;-.011,-3.6093,1.3573;-1.1587,-2.7389,-3.387;-2.3154,-4.0747,.5303;-2.8922,-3.6258,-1.8446; Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1604,1.9462,2.8226;-.1641,-.8084,2.7535;.2231,1.9048,-.4768;-.2875,4.0928,-.4647;1.9713,-2.729,-.0631;-2.6841,1.3921,-1.3305;-2.6215,1.2375,.1583;-2.0661,2.5224,-.4889;-4.0346,1.7222,-1.9404;-1.8215,.5249,-2.2244;-1.7645,.2202,.8196;-.6439,2.9202,-.4795;-1.131,.4186,1.9702;1.6303,2.2167,-.3921;2.4146,.9299,-.3392;1.7839,-.3095,-.2508;3.8125,.9967,-.3604;2.5517,-1.4716,-.1939;4.5652,-.1733,-.2888;3.9417,-1.4187,-.2082;.6774,-2.9277,-.5519;.3754,-2.6823,-1.8901;-.2771,-3.4327,.323;-.9145,-2.9367,-2.3498;-1.5648,-3.6882,-.1497;-1.8884,-3.4362,-1.4827;-3.5476,1.4292,.6946;-2.6974,3.3931,-.3677;-4.5882,.7995,-2.1413;-4.6379,2.345,-1.2757;-3.9064,2.2536,-2.8883;-2.3649,-.3927,-2.4648;-1.6094,1.0466,-3.1623;-.8748,.2441,-1.7704;-1.6635,-.7562,.3554;1.9189,2.8138,-1.2601;1.8029,2.8141,.5068;.708,-.3734,-.2255;4.3068,1.9595,-.4326;5.6478,-.1202,-.3049;4.5149,-2.3367,-.1602;1.1375,-2.2871,-2.5508;-.011,-3.6093,1.3573;-1.1587,-2.7389,-3.387;-2.3154,-4.0747,.5303;-2.8922,-3.6258,-1.8446; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CON #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 Permethrin-cis/ CONF148 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 35 35 16 16 16 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 3 3 0 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 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2758.5094420859 46 46 46 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 -0.0632155300 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930027 0.000000 3.577909 4.236243 0.000000 4.021927 5.864586 2.246829 0.000000 6.323952 4.022693 4.969867 7.197265 0.000000 4.458375 5.279359 3.073032 3.713127 6.345348 0.000000 3.120204 4.118137 2.990007 3.740147 6.072545 1.498126 0.000000 3.481123 5.022363 2.371000 2.372827 6.637656 1.538730 1.542171 0.000000 5.567559 6.589137 4.505914 4.673196 7.707659 1.518096 2.576123 2.573390 0.000000 5.284821 5.413303 3.023006 4.263779 5.444706 1.515005 2.612456 2.657345 2.532129 0.000000 2.712208 2.712720 2.910136 4.339151 4.840767 2.615779 1.485494 2.665179 3.876488 3.059763 0.000000 3.481215 4.958270 1.335199 1.225655 6.239114 2.687357 2.673799 1.476791 3.881566 3.188905 3.198980 0.000000 1.749563 1.747484 3.167054 4.487793 4.864793 3.775595 2.485027 3.368626 5.042184 4.252445 1.328404 3.535031 0.000000 4.265585 4.718660 1.443855 2.683819 4.968353 4.491632 4.397662 3.710227 5.893442 4.258444 4.120533 2.382130 4.054454 0.000000 4.879557 4.385910 2.402531 4.161826 3.696032 5.214759 5.069953 4.757591 6.692074 4.654350 4.394473 3.651777 4.262191 1.507883 0.000000 4.816903 3.615176 2.718486 4.869940 2.434051 4.901497 4.686991 4.785195 6.390397 4.194089 3.743978 4.046898 3.736281 2.534756 1.393448 0.000000 5.980136 5.363584 3.704343 5.138709 4.166484 6.580574 6.459351 6.074663 8.037395 5.953111 5.753095 4.855261 5.495825 2.500272 1.399642 2.415232 0.000000 5.878780 4.062359 4.111249 6.252724 1.391103 6.075104 5.850213 6.112467 7.525262 5.218624 4.745396 5.438871 4.671043 3.806775 2.409792 1.394008 2.776652 0.000000 6.852369 5.659070 4.817429 6.463657 3.648357 7.489200 7.337448 7.160989 8.959700 6.709965 6.437994 6.061413 6.156288 3.786334 2.417550 2.784835 1.393077 2.397570 0.000000 6.821994 5.099216 4.994605 6.951879 2.370744 7.284392 7.089796 7.190554 8.745682 6.407618 6.025193 6.318844 5.818388 4.311919 2.804517 2.426595 2.423684 1.391069 1.395048 0.000000 6.206450 4.015629 4.854430 7.087093 1.397323 5.528823 5.360622 6.101991 6.764080 4.578537 4.213471 5.995826 4.563936 5.234378 4.236129 2.858389 5.026626 2.400327 4.771836 3.612592 0.000000 6.781655 5.036372 4.802292 6.955097 2.426272 5.125926 5.342455 5.917135 6.232971 3.901873 4.510638 5.866615 5.175597 5.274346 4.428531 3.209583 5.262032 3.013155 5.139343 4.140503 1.393618 0.000000 5.996675 3.578609 5.420168 7.566593 2.387342 5.639774 5.228155 6.270723 6.768642 4.953522 3.975196 6.413867 4.274874 6.005381 5.168745 3.785672 6.067219 3.480682 5.868959 4.704917 1.389788 2.426241 0.000000 7.117363 5.579963 5.314355 7.304867 3.687799 4.786397 5.160243 5.881360 5.622066 3.580692 4.553404 6.154276 5.474270 6.071739 5.484208 4.311563 6.463316 4.336943 6.473826 5.520273 2.401405 1.392816 2.792196 0.000000 6.383121 4.322419 5.880894 7.891435 3.664939 5.334509 5.047120 6.239957 6.211145 4.703266 4.031700 6.680410 4.641961 6.718266 6.099094 4.758160 7.135028 4.675611 7.067552 5.956166 2.401621 2.793803 1.395389 2.414162 0.000000 6.930812 5.274814 5.830650 7.764384 4.172827 4.895872 5.007371 6.043497 5.605771 4.030543 4.322646 6.554360 5.230308 6.747280 6.235920 4.977938 7.308269 5.023468 7.329378 6.299564 2.776382 2.420544 2.420147 1.396336 1.394695 0.000000 3.239460 4.548980 3.976942 4.366566 6.951482 2.201851 1.087226 2.188739 2.695675 3.509684 2.157963 3.468830 2.913482 5.348952 6.071711 5.686959 7.447862 6.812149 8.327762 8.063195 6.195776 6.243010 5.871304 5.938273 5.552654 5.582691 0.000000 3.825421 5.814765 3.279686 2.511390 7.705192 2.220566 2.220138 1.082359 2.655826 3.527173 3.513877 2.110247 4.094785 4.484844 5.674603 5.814205 6.937004 7.158816 8.091412 8.201047 7.167739 6.976412 7.275024 6.868322 7.174571 6.966860 2.389119 0.000000 6.140453 6.790916 5.209672 5.670382 7.732837 2.152690 3.057434 3.472721 1.094578 2.781534 4.132320 4.776681 5.385381 6.613455 7.232172 6.738528 8.589689 7.741368 9.389478 9.023139 6.644231 6.068269 6.524605 5.243967 5.766019 5.066013 3.085783 3.667035 0.000000 5.389623 6.796485 4.945825 4.758059 8.420058 2.174425 2.710857 2.695352 1.092620 3.484935 4.142646 4.113034 5.152225 6.331474 7.253798 7.023970 8.606113 8.211390 9.592302 9.429461 7.521851 7.126317 7.413088 6.550857 6.863712 6.405075 2.430960 2.385031 1.772048 0.000000 6.344218 7.430316 4.794751 4.727929 8.207052 2.159323 3.459055 3.035797 1.094182 2.788528 4.740364 4.109841 5.888587 6.073493 6.943019 6.775349 8.218998 7.927420 9.187751 9.069831 7.301836 6.610127 7.471175 6.015069 6.948945 6.198573 3.693996 3.018824 1.771199 1.773105 0.000000 5.905769 5.678608 3.991074 5.332596 5.479906 2.138760 3.099028 3.534292 2.745073 1.093255 3.394632 4.228393 4.674456 5.202600 5.395551 4.703370 6.672350 5.522169 7.267002 6.776337 4.397904 3.616907 4.623041 2.930676 4.106091 3.233331 3.834087 4.340597 2.543436 3.751723 3.091701 0.000000 6.068796 6.366031 3.362548 4.278381 6.056541 2.151753 3.476679 3.087667 2.798381 1.093986 4.069744 3.411844 5.192944 4.420290 4.916972 4.672300 6.103340 5.698021 6.918847 6.754212 5.276289 4.411652 5.829798 4.124277 5.612130 4.795242 4.333495 3.807888 3.158613 3.797004 2.609281 1.768895 0.000000 4.906566 4.698743 2.374156 4.106395 4.455825 2.187548 2.785270 2.872609 3.492569 1.086885 2.738678 2.980190 3.753484 3.473633 3.652238 3.111938 4.952296 4.143622 5.653501 5.329525 3.735600 3.184508 4.272983 3.233392 4.308809 3.828175 3.824251 3.899471 3.773033 4.338173 3.805087 1.763059 1.766666 0.000000 3.693627 2.828676 3.366351 5.106715 4.156805 2.915361 2.220633 3.409345 4.127364 2.884729 1.085778 3.905428 2.066707 4.499515 4.467251 3.528682 5.794089 4.310628 6.288937 5.672289 3.319467 3.592953 3.014439 3.554422 2.976838 3.257607 2.905299 4.336830 4.148228 4.596156 4.960943 2.928777 3.953143 2.478256 0.000000 5.186821 5.793812 2.077457 2.671458 5.670846 4.818115 5.011187 4.069364 6.090874 4.489961 4.961812 2.681195 5.047203 1.092372 2.154723 3.285078 2.774348 4.461129 4.107191 4.807544 5.916790 5.743395 6.807875 6.502633 7.459595 7.321745 5.968294 4.737388 6.868524 6.573597 6.074481 5.484957 4.380723 3.829950 5.309265 0.000000 3.859681 4.694580 2.071268 2.636028 5.574851 5.052849 4.709833 4.005687 6.423215 5.082935 4.421820 2.640245 4.060527 1.093026 2.154023 3.214151 2.844833 4.406629 4.145787 4.796053 5.946094 6.163837 6.586482 6.972516 7.352007 7.526616 5.529986 4.620965 7.205373 6.699377 6.666120 6.040292 5.313248 4.354359 4.978503 1.770707 0.000000 4.261733 3.134361 2.342746 4.582057 2.677922 3.980519 3.718538 4.018710 5.461141 3.346755 2.749117 3.569323 2.971614 2.754466 2.150421 1.078143 3.396127 2.146245 3.862898 3.398539 2.575277 2.865696 3.260398 3.703419 4.019829 4.207399 4.712298 5.079711 5.752862 6.088579 5.940027 3.802293 4.001417 2.296298 2.471391 3.563031 3.448960 0.000000 6.362860 6.148283 4.084291 5.065457 5.251019 7.071119 6.990787 6.397867 8.479846 6.544026 6.438423 5.043231 6.141445 2.689099 2.156144 3.397949 1.084644 3.861277 2.153254 3.405300 6.088645 6.255086 7.117444 7.410134 8.151818 8.282286 7.952500 7.149702 9.131574 8.992580 8.577469 7.360330 6.579195 5.619652 6.606038 2.667644 2.807484 4.293807 0.000000 7.771843 6.603428 5.792858 7.280223 4.514500 8.529913 8.392740 8.155961 9.990837 7.738906 7.504765 6.989953 7.170626 4.648502 3.399569 3.868853 2.149118 3.379937 1.084018 2.146186 5.713802 6.072462 6.816908 7.428159 8.048360 8.317240 9.378354 9.054795 10.439982 10.621409 10.177962 8.303180 7.886231 6.695046 7.368492 4.839934 4.904222 4.946912 2.477847 0.000000 7.710296 5.720000 6.042337 8.030788 2.575467 8.191423 7.987716 8.186993 9.629976 7.252543 6.850386 7.372239 6.633714 5.395165 3.887659 3.402350 3.412491 2.145580 2.167759 1.083277 3.902389 4.499645 4.939357 5.884906 6.228109 6.630180 8.939556 9.213614 9.829878 10.340961 9.971512 7.511442 7.613524 6.188798 6.398121 5.871658 5.859173 4.283831 4.309862 2.493447 0.000000 7.216260 5.658284 4.765455 6.861893 2.660657 5.443435 5.821675 6.135556 6.572468 4.095103 5.105652 5.880478 5.736442 5.018633 4.107482 3.101413 4.768333 2.867036 4.618772 3.755691 2.148915 1.083336 3.401841 2.161775 3.877032 3.408439 6.803971 7.192859 6.517594 7.512498 6.795087 3.982876 4.362663 3.326440 4.316891 5.319357 5.984429 3.041959 5.706507 5.484671 4.138074 0.000000 5.859308 3.133319 5.815801 7.919478 2.592686 6.275680 5.634108 6.725219 7.449053 5.761785 4.245994 6.812380 4.225368 6.300491 5.419054 4.086141 6.227756 3.680172 5.954556 4.782611 2.140893 3.399112 1.082423 3.874417 2.165993 3.408823 6.191351 7.695801 7.254551 7.987096 8.220245 5.522278 6.682725 5.037571 3.445966 7.199411 6.728528 3.673293 7.270378 6.852609 4.940233 4.282600 0.000000 7.778760 6.513161 5.651771 7.481400 4.565668 4.860200 5.524512 6.074778 5.501287 3.527527 5.178661 6.383144 6.218562 6.426956 5.959721 4.939322 6.915826 5.056601 6.995965 6.153206 3.383034 2.144193 3.875958 1.083775 3.397990 2.155207 6.303937 7.006067 5.082681 6.512155 5.720468 2.794621 3.818814 3.404737 4.265166 6.695383 7.400569 4.367473 7.789407 7.917392 6.539366 2.485185 4.958132 0.000000 6.545240 4.498807 6.573614 8.474126 4.531983 5.786626 5.333978 6.679981 6.531749 5.384134 4.339729 7.262404 4.864772 7.483380 6.940857 5.620637 8.004000 5.566837 7.951963 6.837477 3.382846 3.877805 2.147090 3.398881 1.084016 2.154574 5.642566 7.531268 6.005100 7.061707 7.366507 4.746568 6.353057 5.101052 3.386488 8.281709 8.025983 4.838549 9.010662 8.930150 7.081667 4.961002 2.492144 4.297367 0.000000 7.471917 6.043389 6.493337 8.262329 5.256573 5.048522 5.266549 6.349841 5.469474 4.303399 4.812642 7.054724 5.832005 7.529772 7.154258 5.950154 8.277919 6.082902 8.363735 7.365545 3.860129 3.401392 3.402205 2.154367 2.153749 1.083776 5.694817 7.175240 4.748499 6.246721 6.056859 3.333979 5.021260 4.364830 3.819004 8.059605 8.309355 5.114745 9.220328 9.358992 7.704762 4.304596 4.307404 2.484030 2.484832 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3425,-1.1841,2.4758;-.363,-.1281,2.8635;1.1672,-1.3262,-.9006;3.1247,-2.358,-1.2906;-3.3981,.2634,.2526;2.6884,1.3281,-1.1911;2.629,1.0045,.2705;3.1609,-.0565,-.7143;3.8,2.2518,-1.6555;1.4108,1.4829,-1.9905;1.3457,.8655,1.0056;2.4987,-1.3456,-.9981;1.1408,-.0126,1.9811;.4566,-2.5686,-1.091;-1.0161,-2.3284,-.8739;-1.5002,-1.1004,-.4275;-1.9081,-3.3804,-1.1118;-2.8697,-.9289,-.2313;-3.2723,-3.1966,-.8976;-3.7662,-1.968,-.4584;-2.7065,1.4535,.0119;-2.4095,1.8547,-1.2892;-2.3802,2.2476,1.1048;-1.7597,3.0701,-1.4904;-1.7335,3.4655,.891;-1.4169,3.8768,-.4035;3.4279,1.4182,.8809;4.2354,-.1857,-.695;3.4789,3.2945,-1.5684;4.7081,2.1231,-1.0617;4.0441,2.0589,-2.7046;1.0839,2.5251,-1.9441;1.5918,1.2329,-3.0401;.5967,.8603,-1.6287;.5276,1.5341,.7552;.6464,-2.9401,-2.1005;.8395,-3.3036,-.3783;-.8223,-.2849,-.233;-1.5352,-4.3366,-1.4627;-3.962,-4.0123,-1.0818;-4.8253,-1.8092,-.2957;-2.6734,1.216,-2.1236;-2.6221,1.9055,2.1028;-1.5171,3.3835,-2.4991;-1.4697,4.0853,1.7403;-.9053,4.8184,-.5658; 0.2105520 0.1677257 0.1396227 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 6.83D-07 NBFU= 705 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= 732 732 732 732 732 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70007649202 -1958.70007649211 -0.000000000094 -1958.70007649 2 1.952083104319e+03 -1.012154244256e+04 3.452300062826e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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. PT1873.500S 2023-05-13T18:54:32.000 -101.57288 -101.57079 -19.17706 -19.16927 -19.12001 -10.31552 -10.28773 -10.24281 -10.23980 -10.23535 -10.20258 -10.19878 -10.19833 -10.19457 -10.19411 -10.18037 -10.17970 -10.17966 -10.17870 -10.17765 -10.17526 -10.17503 -10.17488 -10.17332 -10.15801 -10.15503 -9.48748 -9.48556 -7.25218 -7.25039 -7.24231 -7.24182 -7.24020 -7.23990 -1.12088 -1.08283 -1.02877 -0.92419 -0.88885 -0.87221 -0.85914 -0.84362 -0.79297 -0.77109 -0.76487 -0.75585 -0.74194 -0.73447 -0.71345 -0.68912 -0.65940 -0.64108 -0.62036 -0.60951 -0.58976 -0.58621 -0.56626 -0.54892 -0.54396 -0.51611 -0.50396 -0.50055 -0.49757 -0.49284 -0.48755 -0.48057 -0.47503 -0.46601 -0.45464 -0.44711 -0.44026 -0.43727 -0.43432 -0.42959 -0.42300 -0.41516 -0.40806 -0.40457 -0.39840 -0.38958 -0.38308 -0.38081 -0.37743 -0.36978 -0.36727 -0.36178 -0.35969 -0.34998 -0.34601 -0.34306 -0.33764 -0.33538 -0.32272 -0.31894 -0.31417 -0.30059 -0.27971 -0.26702 -0.26020 -0.25553 -0.25382 -0.23178 -0.03178 -0.02619 -0.02178 -0.01755 -0.01300 -0.01020 -0.00216 0.00480 0.01255 0.01562 0.02127 0.02298 0.02823 0.03272 0.03598 0.03916 0.04283 0.04655 0.04849 0.05427 0.05737 0.05808 0.06559 0.06771 0.06996 0.07390 0.07779 0.08241 0.08427 0.08713 0.09299 0.09424 0.09691 0.10080 0.10383 0.10650 0.10967 0.11372 0.11552 0.12091 0.12224 0.12539 0.12649 0.13007 0.13110 0.13501 0.13674 0.13754 0.14126 0.14447 0.14629 0.14684 0.15040 0.15274 0.15684 0.16113 0.16346 0.16466 0.16733 0.17153 0.17274 0.17574 0.18109 0.18240 0.18359 0.18615 0.18798 0.19086 0.19366 0.19758 0.19964 0.20030 0.20216 0.20558 0.20853 0.20860 0.21030 0.21411 0.21640 0.22080 0.22418 0.22488 0.22745 0.22928 0.23166 0.23282 0.23534 0.23846 0.24031 0.24189 0.24321 0.24785 0.24853 0.25271 0.25548 0.25662 0.25851 0.26022 0.26208 0.26431 0.26701 0.26964 0.27439 0.27592 0.27869 0.28021 0.28177 0.28668 0.28889 0.29036 0.29698 0.29767 0.30100 0.30201 0.30434 0.31057 0.31268 0.31361 0.31409 0.32285 0.32405 0.32592 0.33158 0.33302 0.33652 0.33901 0.34103 0.34561 0.34951 0.35031 0.35440 0.35919 0.36071 0.36875 0.37042 0.37392 0.37613 0.38000 0.38485 0.38709 0.38859 0.39992 0.40309 0.40700 0.41442 0.41570 0.43216 0.43501 0.44649 0.45022 0.45701 0.46096 0.46675 0.47908 0.48468 0.48674 0.49317 0.49757 0.50235 0.51143 0.51408 0.51813 0.51980 0.53189 0.53329 0.53881 0.54459 0.55312 0.55630 0.56548 0.56859 0.57450 0.57712 0.58169 0.58479 0.58970 0.59174 0.59902 0.60213 0.60970 0.61684 0.62188 0.62539 0.62989 0.63242 0.64040 0.64221 0.64493 0.65495 0.65721 0.66223 0.67039 0.67184 0.67553 0.67841 0.68234 0.68443 0.68893 0.69299 0.69469 0.69874 0.70536 0.70785 0.71075 0.71275 0.71797 0.72080 0.72325 0.72512 0.72939 0.73298 0.73715 0.74231 0.74836 0.75117 0.75700 0.76100 0.76695 0.77050 0.77241 0.77528 0.77827 0.78629 0.79104 0.79820 0.80097 0.80730 0.81592 0.81914 0.82357 0.82680 0.84017 0.84256 0.84845 0.85325 0.85712 0.86716 0.87607 0.87786 0.88575 0.88864 0.89367 0.89786 0.90538 0.91293 0.91930 0.92210 0.93272 0.94266 0.94327 0.94962 0.94983 0.96376 0.97030 0.97604 0.98807 0.98915 0.99308 1.00285 1.00952 1.02361 1.02936 1.03657 1.04579 1.04882 1.05294 1.05939 1.06358 1.06523 1.07406 1.07742 1.08193 1.09468 1.10146 1.11008 1.11558 1.12432 1.13225 1.13526 1.14627 1.14993 1.16032 1.17532 1.18049 1.19029 1.19374 1.20234 1.20701 1.20867 1.23612 1.24140 1.26017 1.27788 1.28263 1.28929 1.29701 1.30149 1.31453 1.31987 1.34504 1.35382 1.35463 1.36490 1.39101 1.40268 1.41352 1.41981 1.43996 1.44948 1.46243 1.46809 1.47560 1.48817 1.49039 1.50076 1.50381 1.51419 1.52378 1.52731 1.53220 1.54188 1.54892 1.55267 1.56351 1.56575 1.57122 1.57571 1.57899 1.58558 1.58751 1.59995 1.60179 1.60878 1.61705 1.62348 1.63052 1.64329 1.64444 1.65034 1.66218 1.67317 1.68033 1.68794 1.68943 1.70009 1.70345 1.71185 1.71188 1.71978 1.72608 1.73107 1.73922 1.74431 1.75452 1.76396 1.76633 1.77423 1.77901 1.79203 1.80007 1.80969 1.81949 1.82246 1.84322 1.84829 1.85979 1.88110 1.88435 1.88912 1.89565 1.90115 1.91716 1.91916 1.92491 1.93165 1.93539 1.93932 1.94391 1.94758 1.95488 1.95882 1.96899 1.97310 1.97702 1.99056 1.99276 2.00140 2.00998 2.01614 2.02272 2.02886 2.03570 2.04220 2.05096 2.05556 2.07314 2.08292 2.09293 2.10102 2.11473 2.12241 2.12621 2.14116 2.15407 2.16875 2.18585 2.19683 2.20979 2.22755 2.23302 2.24428 2.25377 2.26586 2.27373 2.28092 2.29645 2.31232 2.32675 2.33465 2.34003 2.34302 2.36040 2.37920 2.39336 2.41526 2.42380 2.43143 2.43569 2.44239 2.45739 2.46252 2.47608 2.48694 2.50161 2.50574 2.51283 2.53033 2.53438 2.53983 2.55087 2.55623 2.56349 2.58763 2.59761 2.61926 2.62560 2.63156 2.64282 2.64676 2.66192 2.67115 2.68250 2.68486 2.69790 2.70206 2.71957 2.73103 2.73881 2.74029 2.74689 2.75537 2.75737 2.76630 2.77049 2.78049 2.78178 2.79271 2.79719 2.81242 2.81656 2.82232 2.82603 2.83372 2.84065 2.84755 2.85255 2.85807 2.86514 2.87652 2.88339 2.88938 2.90941 2.91543 2.91820 2.94545 2.94625 2.95286 2.96307 2.96991 2.97932 2.99525 3.00901 3.01473 3.03003 3.06374 3.07441 3.08360 3.08710 3.09495 3.10982 3.12053 3.12893 3.14950 3.15111 3.15857 3.17286 3.17487 3.20807 3.22813 3.23965 3.24663 3.27070 3.28312 3.29613 3.32854 3.34800 3.35067 3.36966 3.38023 3.40890 3.41566 3.45813 3.49809 3.54579 3.55085 3.56262 3.58742 3.60448 3.63450 3.64442 3.66362 3.68107 3.71092 3.72259 3.74699 3.80751 3.81275 3.83103 3.85378 3.86664 3.87044 3.97664 3.99829 4.03198 4.03870 4.08515 4.09988 4.12842 4.13396 4.15175 4.16090 4.17784 4.24387 4.24833 4.31655 4.35249 4.56905 4.57957 4.84104 4.86161 5.07682 5.10602 5.17048 5.22194 5.44070 5.46243 5.67019 5.87186 5.90374 9.79915 9.84056 23.56574 23.61371 23.64098 23.81378 23.86096 23.87877 23.90088 23.95601 23.95702 23.96594 23.98697 23.98751 24.00064 24.03082 24.07840 24.08278 24.09823 24.11074 24.19366 24.19704 24.21329 25.96353 26.03063 26.09811 26.25246 26.70598 26.73016 49.95838 49.98791 50.02391 215.79737 215.84359 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 Cl Cl O O O 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 H 0.412255 0.385435 -0.008906 -0.384952 -0.072869 0.011929 -0.243610 -0.001327 -0.256317 -0.754991 -0.069144 0.079334 -0.961377 -0.366005 0.079478 0.340512 -0.302942 -0.223007 -0.235173 -0.244014 -0.244211 0.153793 -0.127930 -0.048937 -0.308492 -0.254500 0.211087 0.201162 0.167587 0.159871 0.167545 0.173819 0.171990 0.142768 0.265968 0.222828 0.228265 0.185860 0.160839 0.169789 0.163314 0.176680 0.172376 0.171284 0.168230 0.164707 -0.00000 0.0610 4.7883 -2.3468 5.3328 -177.6978 -156.6821 -168.2636 23.2994 4.2631 -0.4447 -10.1500 10.8657 -0.7157 23.2994 4.2631 -0.4447 28.3111 -2.7111 -8.3562 -28.0761 20.6459 16.2503 -8.3411 20.9222 -3.3333 -29.4339 -5695.0598 -3986.5791 -2415.4914 381.2316 90.3405 191.8481 44.6978 -47.6992 -18.2425 -1771.2542 -1374.8108 -1073.3779 -51.0070 70.9371 -11.2597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-05-13T00:00:00.000 0 Wavefunction Permethrin-cis/CONF148 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7000765 RMSD=1.383e-09 Dipole=-1.2495193,-0.9862557,-1.3667152 Quadrupole=18.290789,-18.2702644,-0.0205246,5.6921659,2.1543552,-0.5000903 PG=C01 [X(C21H20Cl2O3)] 0 -1.1603552263 1.9462124383 2.8225802042 0 -0.1641325496 -0.8083879322 2.7534584952 0 0.2230743769 1.9047884128 -0.4767897412 0 -0.2874605436 4.0928119104 -0.4646779603 0 1.9713058124 -2.729016867 -0.0631253525 0 -2.6841370313 1.3921493888 -1.3305161591 0 -2.6214844396 1.237475017 0.1582861126 0 -2.0660529726 2.522356057 -0.4889133884 0 -4.0345827991 1.7221638522 -1.9404369741 0 -1.8215180402 0.5249260438 -2.2244126566 0 -1.7644751141 0.220179306 0.8196015148 0 -0.6438985792 2.9202233295 -0.4794543063 0 -1.1309832908 0.4185896112 1.970243715 0 1.6302943577 2.2166885448 -0.3921251634 0 2.4146212626 0.929932467 -0.3391902649 0 1.7839113455 -0.3094596214 -0.2508210512 0 3.8125082879 0.9967327782 -0.3603648628 0 2.5517185706 -1.471567395 -0.1939311028 0 4.5651579741 -0.173338742 -0.2888436639 0 3.9417098176 -1.4187184778 -0.2082231303 0 0.6774272304 -2.9277485544 -0.5518952244 0 0.3754091008 -2.6823064002 -1.8900707726 0 -0.2770623823 -3.4326584436 0.3230486414 0 -0.9145015439 -2.9367150465 -2.349791152 0 -1.5648350829 -3.6881794945 -0.1496670424 0 -1.8883726898 -3.4362211289 -1.4827137463 0 -3.5475559447 1.4292343181 0.6946452213 0 -2.6974476546 3.3930720202 -0.3676847468 0 -4.5882153347 0.7995324146 -2.1412957572 0 -4.6379164557 2.3449658867 -1.2756634878 0 -3.9064239932 2.2536126446 -2.8882619612 0 -2.3649499169 -0.3927349643 -2.4648000512 0 -1.6094108875 1.0465660698 -3.1623400392 0 -0.8747644898 0.2440979239 -1.7704178626 0 -1.6634840457 -0.7561621979 0.3554128551 0 1.9189214103 2.8138121392 -1.2601196491 0 1.8029281228 2.8140704083 0.5067842953 0 0.707964073 -0.3734163681 -0.2255453799 0 4.3067602819 1.959512443 -0.4326408148 0 5.6477527747 -0.1201875712 -0.3049116626 0 4.5148623323 -2.336695963 -0.1602472156 0 1.1375294985 -2.2870784033 -2.5508159992 0 -0.0110102312 -3.6092742517 1.3572932061 0 -1.1587293655 -2.7389007509 -3.3869941347 0 -2.3154012352 -4.0747040974 0.5302880245 0 -2.8921879895 -3.6258167436 -1.844623989 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1604,1.9462,2.8226;-.1641,-.8084,2.7535;.2231,1.9048,-.4768;-.2875,4.0928,-.4647;1.9713,-2.729,-.0631;-2.6841,1.3921,-1.3305;-2.6215,1.2375,.1583;-2.0661,2.5224,-.4889;-4.0346,1.7222,-1.9404;-1.8215,.5249,-2.2244;-1.7645,.2202,.8196;-.6439,2.9202,-.4795;-1.131,.4186,1.9702;1.6303,2.2167,-.3921;2.4146,.9299,-.3392;1.7839,-.3095,-.2508;3.8125,.9967,-.3604;2.5517,-1.4716,-.1939;4.5652,-.1733,-.2888;3.9417,-1.4187,-.2082;.6774,-2.9277,-.5519;.3754,-2.6823,-1.8901;-.2771,-3.4327,.323;-.9145,-2.9367,-2.3498;-1.5648,-3.6882,-.1497;-1.8884,-3.4362,-1.4827;-3.5476,1.4292,.6946;-2.6974,3.3931,-.3677;-4.5882,.7995,-2.1413;-4.6379,2.345,-1.2757;-3.9064,2.2536,-2.8883;-2.3649,-.3927,-2.4648;-1.6094,1.0466,-3.1623;-.8748,.2441,-1.7704;-1.6635,-.7562,.3554;1.9189,2.8138,-1.2601;1.8029,2.8141,.5068;.708,-.3734,-.2255;4.3068,1.9595,-.4326;5.6478,-.1202,-.3049;4.5149,-2.3367,-.1602;1.1375,-2.2871,-2.5508;-.011,-3.6093,1.3573;-1.1587,-2.7389,-3.387;-2.3154,-4.0747,.5303;-2.8922,-3.6258,-1.8446; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CON #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 Permethrin-cis/ CONF148 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 35 35 16 16 16 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 3 3 0 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 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2758.5094420859 46 46 46 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 -0.0632155300 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930027 0.000000 3.577909 4.236243 0.000000 4.021927 5.864586 2.246829 0.000000 6.323952 4.022693 4.969867 7.197265 0.000000 4.458375 5.279359 3.073032 3.713127 6.345348 0.000000 3.120204 4.118137 2.990007 3.740147 6.072545 1.498126 0.000000 3.481123 5.022363 2.371000 2.372827 6.637656 1.538730 1.542171 0.000000 5.567559 6.589137 4.505914 4.673196 7.707659 1.518096 2.576123 2.573390 0.000000 5.284821 5.413303 3.023006 4.263779 5.444706 1.515005 2.612456 2.657345 2.532129 0.000000 2.712208 2.712720 2.910136 4.339151 4.840767 2.615779 1.485494 2.665179 3.876488 3.059763 0.000000 3.481215 4.958270 1.335199 1.225655 6.239114 2.687357 2.673799 1.476791 3.881566 3.188905 3.198980 0.000000 1.749563 1.747484 3.167054 4.487793 4.864793 3.775595 2.485027 3.368626 5.042184 4.252445 1.328404 3.535031 0.000000 4.265585 4.718660 1.443855 2.683819 4.968353 4.491632 4.397662 3.710227 5.893442 4.258444 4.120533 2.382130 4.054454 0.000000 4.879557 4.385910 2.402531 4.161826 3.696032 5.214759 5.069953 4.757591 6.692074 4.654350 4.394473 3.651777 4.262191 1.507883 0.000000 4.816903 3.615176 2.718486 4.869940 2.434051 4.901497 4.686991 4.785195 6.390397 4.194089 3.743978 4.046898 3.736281 2.534756 1.393448 0.000000 5.980136 5.363584 3.704343 5.138709 4.166484 6.580574 6.459351 6.074663 8.037395 5.953111 5.753095 4.855261 5.495825 2.500272 1.399642 2.415232 0.000000 5.878780 4.062359 4.111249 6.252724 1.391103 6.075104 5.850213 6.112467 7.525262 5.218624 4.745396 5.438871 4.671043 3.806775 2.409792 1.394008 2.776652 0.000000 6.852369 5.659070 4.817429 6.463657 3.648357 7.489200 7.337448 7.160989 8.959700 6.709965 6.437994 6.061413 6.156288 3.786334 2.417550 2.784835 1.393077 2.397570 0.000000 6.821994 5.099216 4.994605 6.951879 2.370744 7.284392 7.089796 7.190554 8.745682 6.407618 6.025193 6.318844 5.818388 4.311919 2.804517 2.426595 2.423684 1.391069 1.395048 0.000000 6.206450 4.015629 4.854430 7.087093 1.397323 5.528823 5.360622 6.101991 6.764080 4.578537 4.213471 5.995826 4.563936 5.234378 4.236129 2.858389 5.026626 2.400327 4.771836 3.612592 0.000000 6.781655 5.036372 4.802292 6.955097 2.426272 5.125926 5.342455 5.917135 6.232971 3.901873 4.510638 5.866615 5.175597 5.274346 4.428531 3.209583 5.262032 3.013155 5.139343 4.140503 1.393618 0.000000 5.996675 3.578609 5.420168 7.566593 2.387342 5.639774 5.228155 6.270723 6.768642 4.953522 3.975196 6.413867 4.274874 6.005381 5.168745 3.785672 6.067219 3.480682 5.868959 4.704917 1.389788 2.426241 0.000000 7.117363 5.579963 5.314355 7.304867 3.687799 4.786397 5.160243 5.881360 5.622066 3.580692 4.553404 6.154276 5.474270 6.071739 5.484208 4.311563 6.463316 4.336943 6.473826 5.520273 2.401405 1.392816 2.792196 0.000000 6.383121 4.322419 5.880894 7.891435 3.664939 5.334509 5.047120 6.239957 6.211145 4.703266 4.031700 6.680410 4.641961 6.718266 6.099094 4.758160 7.135028 4.675611 7.067552 5.956166 2.401621 2.793803 1.395389 2.414162 0.000000 6.930812 5.274814 5.830650 7.764384 4.172827 4.895872 5.007371 6.043497 5.605771 4.030543 4.322646 6.554360 5.230308 6.747280 6.235920 4.977938 7.308269 5.023468 7.329378 6.299564 2.776382 2.420544 2.420147 1.396336 1.394695 0.000000 3.239460 4.548980 3.976942 4.366566 6.951482 2.201851 1.087226 2.188739 2.695675 3.509684 2.157963 3.468830 2.913482 5.348952 6.071711 5.686959 7.447862 6.812149 8.327762 8.063195 6.195776 6.243010 5.871304 5.938273 5.552654 5.582691 0.000000 3.825421 5.814765 3.279686 2.511390 7.705192 2.220566 2.220138 1.082359 2.655826 3.527173 3.513877 2.110247 4.094785 4.484844 5.674603 5.814205 6.937004 7.158816 8.091412 8.201047 7.167739 6.976412 7.275024 6.868322 7.174571 6.966860 2.389119 0.000000 6.140453 6.790916 5.209672 5.670382 7.732837 2.152690 3.057434 3.472721 1.094578 2.781534 4.132320 4.776681 5.385381 6.613455 7.232172 6.738528 8.589689 7.741368 9.389478 9.023139 6.644231 6.068269 6.524605 5.243967 5.766019 5.066013 3.085783 3.667035 0.000000 5.389623 6.796485 4.945825 4.758059 8.420058 2.174425 2.710857 2.695352 1.092620 3.484935 4.142646 4.113034 5.152225 6.331474 7.253798 7.023970 8.606113 8.211390 9.592302 9.429461 7.521851 7.126317 7.413088 6.550857 6.863712 6.405075 2.430960 2.385031 1.772048 0.000000 6.344218 7.430316 4.794751 4.727929 8.207052 2.159323 3.459055 3.035797 1.094182 2.788528 4.740364 4.109841 5.888587 6.073493 6.943019 6.775349 8.218998 7.927420 9.187751 9.069831 7.301836 6.610127 7.471175 6.015069 6.948945 6.198573 3.693996 3.018824 1.771199 1.773105 0.000000 5.905769 5.678608 3.991074 5.332596 5.479906 2.138760 3.099028 3.534292 2.745073 1.093255 3.394632 4.228393 4.674456 5.202600 5.395551 4.703370 6.672350 5.522169 7.267002 6.776337 4.397904 3.616907 4.623041 2.930676 4.106091 3.233331 3.834087 4.340597 2.543436 3.751723 3.091701 0.000000 6.068796 6.366031 3.362548 4.278381 6.056541 2.151753 3.476679 3.087667 2.798381 1.093986 4.069744 3.411844 5.192944 4.420290 4.916972 4.672300 6.103340 5.698021 6.918847 6.754212 5.276289 4.411652 5.829798 4.124277 5.612130 4.795242 4.333495 3.807888 3.158613 3.797004 2.609281 1.768895 0.000000 4.906566 4.698743 2.374156 4.106395 4.455825 2.187548 2.785270 2.872609 3.492569 1.086885 2.738678 2.980190 3.753484 3.473633 3.652238 3.111938 4.952296 4.143622 5.653501 5.329525 3.735600 3.184508 4.272983 3.233392 4.308809 3.828175 3.824251 3.899471 3.773033 4.338173 3.805087 1.763059 1.766666 0.000000 3.693627 2.828676 3.366351 5.106715 4.156805 2.915361 2.220633 3.409345 4.127364 2.884729 1.085778 3.905428 2.066707 4.499515 4.467251 3.528682 5.794089 4.310628 6.288937 5.672289 3.319467 3.592953 3.014439 3.554422 2.976838 3.257607 2.905299 4.336830 4.148228 4.596156 4.960943 2.928777 3.953143 2.478256 0.000000 5.186821 5.793812 2.077457 2.671458 5.670846 4.818115 5.011187 4.069364 6.090874 4.489961 4.961812 2.681195 5.047203 1.092372 2.154723 3.285078 2.774348 4.461129 4.107191 4.807544 5.916790 5.743395 6.807875 6.502633 7.459595 7.321745 5.968294 4.737388 6.868524 6.573597 6.074481 5.484957 4.380723 3.829950 5.309265 0.000000 3.859681 4.694580 2.071268 2.636028 5.574851 5.052849 4.709833 4.005687 6.423215 5.082935 4.421820 2.640245 4.060527 1.093026 2.154023 3.214151 2.844833 4.406629 4.145787 4.796053 5.946094 6.163837 6.586482 6.972516 7.352007 7.526616 5.529986 4.620965 7.205373 6.699377 6.666120 6.040292 5.313248 4.354359 4.978503 1.770707 0.000000 4.261733 3.134361 2.342746 4.582057 2.677922 3.980519 3.718538 4.018710 5.461141 3.346755 2.749117 3.569323 2.971614 2.754466 2.150421 1.078143 3.396127 2.146245 3.862898 3.398539 2.575277 2.865696 3.260398 3.703419 4.019829 4.207399 4.712298 5.079711 5.752862 6.088579 5.940027 3.802293 4.001417 2.296298 2.471391 3.563031 3.448960 0.000000 6.362860 6.148283 4.084291 5.065457 5.251019 7.071119 6.990787 6.397867 8.479846 6.544026 6.438423 5.043231 6.141445 2.689099 2.156144 3.397949 1.084644 3.861277 2.153254 3.405300 6.088645 6.255086 7.117444 7.410134 8.151818 8.282286 7.952500 7.149702 9.131574 8.992580 8.577469 7.360330 6.579195 5.619652 6.606038 2.667644 2.807484 4.293807 0.000000 7.771843 6.603428 5.792858 7.280223 4.514500 8.529913 8.392740 8.155961 9.990837 7.738906 7.504765 6.989953 7.170626 4.648502 3.399569 3.868853 2.149118 3.379937 1.084018 2.146186 5.713802 6.072462 6.816908 7.428159 8.048360 8.317240 9.378354 9.054795 10.439982 10.621409 10.177962 8.303180 7.886231 6.695046 7.368492 4.839934 4.904222 4.946912 2.477847 0.000000 7.710296 5.720000 6.042337 8.030788 2.575467 8.191423 7.987716 8.186993 9.629976 7.252543 6.850386 7.372239 6.633714 5.395165 3.887659 3.402350 3.412491 2.145580 2.167759 1.083277 3.902389 4.499645 4.939357 5.884906 6.228109 6.630180 8.939556 9.213614 9.829878 10.340961 9.971512 7.511442 7.613524 6.188798 6.398121 5.871658 5.859173 4.283831 4.309862 2.493447 0.000000 7.216260 5.658284 4.765455 6.861893 2.660657 5.443435 5.821675 6.135556 6.572468 4.095103 5.105652 5.880478 5.736442 5.018633 4.107482 3.101413 4.768333 2.867036 4.618772 3.755691 2.148915 1.083336 3.401841 2.161775 3.877032 3.408439 6.803971 7.192859 6.517594 7.512498 6.795087 3.982876 4.362663 3.326440 4.316891 5.319357 5.984429 3.041959 5.706507 5.484671 4.138074 0.000000 5.859308 3.133319 5.815801 7.919478 2.592686 6.275680 5.634108 6.725219 7.449053 5.761785 4.245994 6.812380 4.225368 6.300491 5.419054 4.086141 6.227756 3.680172 5.954556 4.782611 2.140893 3.399112 1.082423 3.874417 2.165993 3.408823 6.191351 7.695801 7.254551 7.987096 8.220245 5.522278 6.682725 5.037571 3.445966 7.199411 6.728528 3.673293 7.270378 6.852609 4.940233 4.282600 0.000000 7.778760 6.513161 5.651771 7.481400 4.565668 4.860200 5.524512 6.074778 5.501287 3.527527 5.178661 6.383144 6.218562 6.426956 5.959721 4.939322 6.915826 5.056601 6.995965 6.153206 3.383034 2.144193 3.875958 1.083775 3.397990 2.155207 6.303937 7.006067 5.082681 6.512155 5.720468 2.794621 3.818814 3.404737 4.265166 6.695383 7.400569 4.367473 7.789407 7.917392 6.539366 2.485185 4.958132 0.000000 6.545240 4.498807 6.573614 8.474126 4.531983 5.786626 5.333978 6.679981 6.531749 5.384134 4.339729 7.262404 4.864772 7.483380 6.940857 5.620637 8.004000 5.566837 7.951963 6.837477 3.382846 3.877805 2.147090 3.398881 1.084016 2.154574 5.642566 7.531268 6.005100 7.061707 7.366507 4.746568 6.353057 5.101052 3.386488 8.281709 8.025983 4.838549 9.010662 8.930150 7.081667 4.961002 2.492144 4.297367 0.000000 7.471917 6.043389 6.493337 8.262329 5.256573 5.048522 5.266549 6.349841 5.469474 4.303399 4.812642 7.054724 5.832005 7.529772 7.154258 5.950154 8.277919 6.082902 8.363735 7.365545 3.860129 3.401392 3.402205 2.154367 2.153749 1.083776 5.694817 7.175240 4.748499 6.246721 6.056859 3.333979 5.021260 4.364830 3.819004 8.059605 8.309355 5.114745 9.220328 9.358992 7.704762 4.304596 4.307404 2.484030 2.484832 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3425,-1.1841,2.4758;-.363,-.1281,2.8635;1.1672,-1.3262,-.9006;3.1247,-2.358,-1.2906;-3.3981,.2634,.2526;2.6884,1.3281,-1.1911;2.629,1.0045,.2705;3.1609,-.0565,-.7143;3.8,2.2518,-1.6555;1.4108,1.4829,-1.9905;1.3457,.8655,1.0056;2.4987,-1.3456,-.9981;1.1408,-.0126,1.9811;.4566,-2.5686,-1.091;-1.0161,-2.3284,-.8739;-1.5002,-1.1004,-.4275;-1.9081,-3.3804,-1.1118;-2.8697,-.9289,-.2313;-3.2723,-3.1966,-.8976;-3.7662,-1.968,-.4584;-2.7065,1.4535,.0119;-2.4095,1.8547,-1.2892;-2.3802,2.2476,1.1048;-1.7597,3.0701,-1.4904;-1.7335,3.4655,.891;-1.4169,3.8768,-.4035;3.4279,1.4182,.8809;4.2354,-.1857,-.695;3.4789,3.2945,-1.5684;4.7081,2.1231,-1.0617;4.0441,2.0589,-2.7046;1.0839,2.5251,-1.9441;1.5918,1.2329,-3.0401;.5967,.8603,-1.6287;.5276,1.5341,.7552;.6464,-2.9401,-2.1005;.8395,-3.3036,-.3783;-.8223,-.2849,-.233;-1.5352,-4.3366,-1.4627;-3.962,-4.0123,-1.0818;-4.8253,-1.8092,-.2957;-2.6734,1.216,-2.1236;-2.6221,1.9055,2.1028;-1.5171,3.3835,-2.4991;-1.4697,4.0853,1.7403;-.9053,4.8184,-.5658; 0.2105520 0.1677257 0.1396227 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 6.83D-07 NBFU= 705 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= 732 732 732 732 732 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70007649202 -1958.70007649198 0.000000000036 -1958.70007649 2 1.952083104319e+03 -1.012154244256e+04 3.452300062826e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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 4.7679 260.04 0.0309 0.000 99 105 0.12334 100 105 0.10463 102 103 0.53318 102 104 0.39714 -1958.52486109 2 Singlet-A 4.9437 250.79 0.0268 0.000 102 103 -0.44420 102 104 0.52861 3 Singlet-A 5.0521 245.41 0.1558 0.000 102 105 0.67189 102 108 -0.11373 4 Singlet-A 5.1382 241.30 0.0211 0.000 98 105 -0.20361 100 103 0.10584 100 105 -0.14681 100 108 -0.10989 102 105 -0.12093 102 107 0.46523 102 108 -0.30683 5 Singlet-A 5.2708 235.23 0.0000 0.000 102 106 0.69051 6 Singlet-A 5.3740 230.71 0.0000 0.000 100 106 0.17019 101 106 0.64930 7 Singlet-A 5.3815 230.39 0.0210 0.000 99 103 0.11035 99 105 -0.17568 100 103 -0.22458 100 104 -0.22523 101 103 0.12999 102 104 0.13039 102 107 0.42341 102 108 0.30457 8 Singlet-A 5.4594 227.10 0.0448 0.000 100 103 -0.23183 101 103 0.56837 102 108 -0.27645 9 Singlet-A 5.5057 225.19 0.0555 0.000 98 104 -0.11957 98 105 -0.11941 99 103 -0.13913 99 104 -0.10173 100 103 0.39517 100 104 0.12344 101 103 0.33521 102 108 0.32928 10 Singlet-A 5.5369 223.92 0.0140 0.000 98 105 0.10969 99 103 0.26631 100 103 0.43101 100 104 -0.29833 101 104 0.14931 102 108 -0.19076 PT61147.700S 2023-05-13T21:02:03.000 -101.57288 -101.57079 -19.17706 -19.16927 -19.12001 -10.31552 -10.28773 -10.24281 -10.23980 -10.23535 -10.20258 -10.19878 -10.19833 -10.19457 -10.19411 -10.18037 -10.17970 -10.17966 -10.17870 -10.17765 -10.17526 -10.17503 -10.17488 -10.17332 -10.15801 -10.15503 -9.48748 -9.48556 -7.25218 -7.25039 -7.24231 -7.24182 -7.24020 -7.23990 -1.12088 -1.08283 -1.02877 -0.92419 -0.88885 -0.87221 -0.85914 -0.84362 -0.79297 -0.77109 -0.76487 -0.75585 -0.74194 -0.73447 -0.71345 -0.68912 -0.65940 -0.64108 -0.62036 -0.60951 -0.58976 -0.58621 -0.56626 -0.54892 -0.54396 -0.51611 -0.50396 -0.50055 -0.49757 -0.49284 -0.48755 -0.48057 -0.47503 -0.46601 -0.45464 -0.44711 -0.44026 -0.43727 -0.43432 -0.42959 -0.42300 -0.41516 -0.40806 -0.40457 -0.39840 -0.38958 -0.38308 -0.38081 -0.37743 -0.36978 -0.36727 -0.36178 -0.35969 -0.34998 -0.34601 -0.34306 -0.33764 -0.33538 -0.32272 -0.31894 -0.31417 -0.30059 -0.27971 -0.26702 -0.26020 -0.25553 -0.25382 -0.23178 -0.03178 -0.02619 -0.02178 -0.01755 -0.01300 -0.01020 -0.00216 0.00480 0.01255 0.01562 0.02127 0.02298 0.02823 0.03272 0.03598 0.03916 0.04283 0.04655 0.04849 0.05427 0.05737 0.05808 0.06559 0.06771 0.06996 0.07390 0.07779 0.08241 0.08427 0.08713 0.09299 0.09424 0.09691 0.10080 0.10383 0.10650 0.10967 0.11372 0.11552 0.12091 0.12224 0.12539 0.12649 0.13007 0.13110 0.13501 0.13674 0.13754 0.14126 0.14447 0.14629 0.14684 0.15040 0.15274 0.15684 0.16113 0.16346 0.16466 0.16733 0.17153 0.17274 0.17574 0.18109 0.18240 0.18359 0.18615 0.18798 0.19086 0.19366 0.19758 0.19964 0.20030 0.20216 0.20558 0.20853 0.20860 0.21030 0.21411 0.21640 0.22080 0.22418 0.22488 0.22745 0.22928 0.23166 0.23282 0.23534 0.23846 0.24031 0.24189 0.24321 0.24785 0.24853 0.25271 0.25548 0.25662 0.25851 0.26022 0.26208 0.26431 0.26701 0.26964 0.27439 0.27592 0.27869 0.28021 0.28177 0.28668 0.28889 0.29036 0.29698 0.29767 0.30100 0.30201 0.30434 0.31057 0.31268 0.31361 0.31409 0.32285 0.32405 0.32592 0.33158 0.33302 0.33652 0.33901 0.34103 0.34561 0.34951 0.35031 0.35440 0.35919 0.36071 0.36875 0.37042 0.37392 0.37613 0.38000 0.38485 0.38709 0.38859 0.39992 0.40309 0.40700 0.41442 0.41570 0.43216 0.43501 0.44649 0.45022 0.45701 0.46096 0.46675 0.47908 0.48468 0.48674 0.49317 0.49757 0.50235 0.51143 0.51408 0.51813 0.51980 0.53189 0.53329 0.53881 0.54459 0.55312 0.55630 0.56548 0.56859 0.57450 0.57712 0.58169 0.58479 0.58970 0.59174 0.59902 0.60213 0.60970 0.61684 0.62188 0.62539 0.62989 0.63242 0.64040 0.64221 0.64493 0.65495 0.65721 0.66223 0.67039 0.67184 0.67553 0.67841 0.68234 0.68443 0.68893 0.69299 0.69469 0.69874 0.70536 0.70785 0.71075 0.71275 0.71797 0.72080 0.72325 0.72512 0.72939 0.73298 0.73715 0.74231 0.74836 0.75117 0.75700 0.76100 0.76695 0.77050 0.77241 0.77528 0.77827 0.78629 0.79104 0.79820 0.80097 0.80730 0.81592 0.81914 0.82357 0.82680 0.84017 0.84256 0.84845 0.85325 0.85712 0.86716 0.87607 0.87786 0.88575 0.88864 0.89367 0.89786 0.90538 0.91293 0.91930 0.92210 0.93272 0.94266 0.94327 0.94962 0.94983 0.96376 0.97030 0.97604 0.98807 0.98915 0.99308 1.00285 1.00952 1.02361 1.02936 1.03657 1.04579 1.04882 1.05294 1.05939 1.06358 1.06523 1.07406 1.07742 1.08193 1.09468 1.10146 1.11008 1.11558 1.12432 1.13225 1.13526 1.14627 1.14993 1.16032 1.17532 1.18049 1.19029 1.19374 1.20234 1.20701 1.20867 1.23612 1.24140 1.26017 1.27788 1.28263 1.28929 1.29701 1.30149 1.31453 1.31987 1.34504 1.35382 1.35463 1.36490 1.39101 1.40268 1.41352 1.41981 1.43996 1.44948 1.46243 1.46809 1.47560 1.48817 1.49039 1.50076 1.50381 1.51419 1.52378 1.52731 1.53220 1.54188 1.54892 1.55267 1.56351 1.56575 1.57122 1.57571 1.57899 1.58558 1.58751 1.59995 1.60179 1.60878 1.61705 1.62348 1.63052 1.64329 1.64444 1.65034 1.66218 1.67317 1.68033 1.68794 1.68943 1.70009 1.70345 1.71185 1.71188 1.71978 1.72608 1.73107 1.73922 1.74431 1.75452 1.76396 1.76633 1.77423 1.77901 1.79203 1.80007 1.80969 1.81949 1.82246 1.84322 1.84829 1.85979 1.88110 1.88435 1.88912 1.89565 1.90115 1.91716 1.91916 1.92491 1.93165 1.93539 1.93932 1.94391 1.94758 1.95488 1.95882 1.96899 1.97310 1.97702 1.99056 1.99276 2.00140 2.00998 2.01614 2.02272 2.02886 2.03570 2.04220 2.05096 2.05556 2.07314 2.08292 2.09293 2.10102 2.11473 2.12241 2.12621 2.14116 2.15407 2.16875 2.18585 2.19683 2.20979 2.22755 2.23302 2.24428 2.25377 2.26586 2.27373 2.28092 2.29645 2.31232 2.32675 2.33465 2.34003 2.34302 2.36040 2.37920 2.39336 2.41526 2.42380 2.43143 2.43569 2.44239 2.45739 2.46252 2.47608 2.48694 2.50161 2.50574 2.51283 2.53033 2.53438 2.53983 2.55087 2.55623 2.56349 2.58763 2.59761 2.61926 2.62560 2.63156 2.64282 2.64676 2.66192 2.67115 2.68250 2.68486 2.69790 2.70206 2.71957 2.73103 2.73881 2.74029 2.74689 2.75537 2.75737 2.76630 2.77049 2.78049 2.78178 2.79271 2.79719 2.81242 2.81656 2.82232 2.82603 2.83372 2.84065 2.84755 2.85255 2.85807 2.86514 2.87652 2.88339 2.88938 2.90941 2.91543 2.91820 2.94545 2.94625 2.95286 2.96307 2.96991 2.97932 2.99525 3.00901 3.01473 3.03003 3.06374 3.07441 3.08360 3.08710 3.09495 3.10982 3.12053 3.12893 3.14950 3.15111 3.15857 3.17286 3.17487 3.20807 3.22813 3.23965 3.24663 3.27070 3.28312 3.29613 3.32854 3.34800 3.35067 3.36966 3.38023 3.40890 3.41566 3.45813 3.49809 3.54579 3.55085 3.56262 3.58742 3.60448 3.63450 3.64442 3.66362 3.68107 3.71092 3.72259 3.74699 3.80751 3.81275 3.83103 3.85378 3.86664 3.87044 3.97664 3.99829 4.03198 4.03870 4.08515 4.09988 4.12842 4.13396 4.15175 4.16090 4.17784 4.24387 4.24833 4.31655 4.35249 4.56905 4.57957 4.84104 4.86161 5.07682 5.10602 5.17048 5.22194 5.44070 5.46243 5.67019 5.87186 5.90374 9.79915 9.84056 23.56574 23.61371 23.64098 23.81378 23.86096 23.87877 23.90088 23.95601 23.95702 23.96594 23.98697 23.98751 24.00064 24.03082 24.07840 24.08278 24.09823 24.11074 24.19366 24.19704 24.21329 25.96353 26.03063 26.09811 26.25246 26.70598 26.73016 49.95838 49.98791 50.02391 215.79737 215.84359 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 Cl Cl O O O 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 H 0.412255 0.385435 -0.008906 -0.384952 -0.072869 0.011929 -0.243610 -0.001327 -0.256317 -0.754991 -0.069144 0.079334 -0.961377 -0.366005 0.079478 0.340512 -0.302942 -0.223007 -0.235173 -0.244014 -0.244211 0.153793 -0.127930 -0.048937 -0.308492 -0.254500 0.211087 0.201162 0.167587 0.159871 0.167545 0.173819 0.171990 0.142768 0.265968 0.222828 0.228265 0.185860 0.160839 0.169789 0.163314 0.176680 0.172376 0.171284 0.168230 0.164707 -0.00000 0.0610 4.7883 -2.3468 5.3328 -177.6978 -156.6821 -168.2636 23.2994 4.2631 -0.4447 -10.1500 10.8657 -0.7157 23.2994 4.2631 -0.4447 28.3111 -2.7111 -8.3562 -28.0761 20.6459 16.2503 -8.3411 20.9222 -3.3333 -29.4339 -5695.0598 -3986.5791 -2415.4914 381.2316 90.3405 191.8481 44.6978 -47.6992 -18.2425 -1771.2542 -1374.8108 -1073.3779 -51.0070 70.9371 -11.2597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-05-13T00:00:00.000 0 Electronic spectrum Permethrin-cis/ CONF148 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7000765 RMSD=1.376e-09 PG=C01 [X(C21H20Cl2O3)] 0 -1.1603552263 1.9462124383 2.8225802042 0 -0.1641325496 -0.8083879322 2.7534584952 0 0.2230743769 1.9047884128 -0.4767897412 0 -0.2874605436 4.0928119104 -0.4646779603 0 1.9713058124 -2.729016867 -0.0631253525 0 -2.6841370313 1.3921493888 -1.3305161591 0 -2.6214844396 1.237475017 0.1582861126 0 -2.0660529726 2.522356057 -0.4889133884 0 -4.0345827991 1.7221638522 -1.9404369741 0 -1.8215180402 0.5249260438 -2.2244126566 0 -1.7644751141 0.220179306 0.8196015148 0 -0.6438985792 2.9202233295 -0.4794543063 0 -1.1309832908 0.4185896112 1.970243715 0 1.6302943577 2.2166885448 -0.3921251634 0 2.4146212626 0.929932467 -0.3391902649 0 1.7839113455 -0.3094596214 -0.2508210512 0 3.8125082879 0.9967327782 -0.3603648628 0 2.5517185706 -1.471567395 -0.1939311028 0 4.5651579741 -0.173338742 -0.2888436639 0 3.9417098176 -1.4187184778 -0.2082231303 0 0.6774272304 -2.9277485544 -0.5518952244 0 0.3754091008 -2.6823064002 -1.8900707726 0 -0.2770623823 -3.4326584436 0.3230486414 0 -0.9145015439 -2.9367150465 -2.349791152 0 -1.5648350829 -3.6881794945 -0.1496670424 0 -1.8883726898 -3.4362211289 -1.4827137463 0 -3.5475559447 1.4292343181 0.6946452213 0 -2.6974476546 3.3930720202 -0.3676847468 0 -4.5882153347 0.7995324146 -2.1412957572 0 -4.6379164557 2.3449658867 -1.2756634878 0 -3.9064239932 2.2536126446 -2.8882619612 0 -2.3649499169 -0.3927349643 -2.4648000512 0 -1.6094108875 1.0465660698 -3.1623400392 0 -0.8747644898 0.2440979239 -1.7704178626 0 -1.6634840457 -0.7561621979 0.3554128551 0 1.9189214103 2.8138121392 -1.2601196491 0 1.8029281228 2.8140704083 0.5067842953 0 0.707964073 -0.3734163681 -0.2255453799 0 4.3067602819 1.959512443 -0.4326408148 0 5.6477527747 -0.1201875712 -0.3049116626 0 4.5148623323 -2.336695963 -0.1602472156 0 1.1375294985 -2.2870784033 -2.5508159992 0 -0.0110102312 -3.6092742517 1.3572932061 0 -1.1587293655 -2.7389007509 -3.3869941347 0 -2.3154012352 -4.0747040974 0.5302880245 0 -2.8921879895 -3.6258167436 -1.844623989 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1604,1.9462,2.8226;-.1641,-.8084,2.7535;.2231,1.9048,-.4768;-.2875,4.0928,-.4647;1.9713,-2.729,-.0631;-2.6841,1.3921,-1.3305;-2.6215,1.2375,.1583;-2.0661,2.5224,-.4889;-4.0346,1.7222,-1.9404;-1.8215,.5249,-2.2244;-1.7645,.2202,.8196;-.6439,2.9202,-.4795;-1.131,.4186,1.9702;1.6303,2.2167,-.3921;2.4146,.9299,-.3392;1.7839,-.3095,-.2508;3.8125,.9967,-.3604;2.5517,-1.4716,-.1939;4.5652,-.1733,-.2888;3.9417,-1.4187,-.2082;.6774,-2.9277,-.5519;.3754,-2.6823,-1.8901;-.2771,-3.4327,.323;-.9145,-2.9367,-2.3498;-1.5648,-3.6882,-.1497;-1.8884,-3.4362,-1.4827;-3.5476,1.4292,.6946;-2.6974,3.3931,-.3677;-4.5882,.7995,-2.1413;-4.6379,2.345,-1.2757;-3.9064,2.2536,-2.8883;-2.3649,-.3927,-2.4648;-1.6094,1.0466,-3.1623;-.8748,.2441,-1.7704;-1.6635,-.7562,.3554;1.9189,2.8138,-1.2601;1.8029,2.8141,.5068;.708,-.3734,-.2255;4.3068,1.9595,-.4326;5.6478,-.1202,-.3049;4.5149,-2.3367,-.1602;1.1375,-2.2871,-2.5508;-.011,-3.6093,1.3573;-1.1587,-2.7389,-3.387;-2.3154,-4.0747,.5303;-2.8922,-3.6258,-1.8446; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CON #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 Permethrin-cis/ CONF148 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 35 35 16 16 16 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 3 3 0 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 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1366 A 1210 A 1210 1762 1366 102 102 2758.5094420859 46 46 46 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 -0.0632155300 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930027 0.000000 3.577909 4.236243 0.000000 4.021927 5.864586 2.246829 0.000000 6.323952 4.022693 4.969867 7.197265 0.000000 4.458375 5.279359 3.073032 3.713127 6.345348 0.000000 3.120204 4.118137 2.990007 3.740147 6.072545 1.498126 0.000000 3.481123 5.022363 2.371000 2.372827 6.637656 1.538730 1.542171 0.000000 5.567559 6.589137 4.505914 4.673196 7.707659 1.518096 2.576123 2.573390 0.000000 5.284821 5.413303 3.023006 4.263779 5.444706 1.515005 2.612456 2.657345 2.532129 0.000000 2.712208 2.712720 2.910136 4.339151 4.840767 2.615779 1.485494 2.665179 3.876488 3.059763 0.000000 3.481215 4.958270 1.335199 1.225655 6.239114 2.687357 2.673799 1.476791 3.881566 3.188905 3.198980 0.000000 1.749563 1.747484 3.167054 4.487793 4.864793 3.775595 2.485027 3.368626 5.042184 4.252445 1.328404 3.535031 0.000000 4.265585 4.718660 1.443855 2.683819 4.968353 4.491632 4.397662 3.710227 5.893442 4.258444 4.120533 2.382130 4.054454 0.000000 4.879557 4.385910 2.402531 4.161826 3.696032 5.214759 5.069953 4.757591 6.692074 4.654350 4.394473 3.651777 4.262191 1.507883 0.000000 4.816903 3.615176 2.718486 4.869940 2.434051 4.901497 4.686991 4.785195 6.390397 4.194089 3.743978 4.046898 3.736281 2.534756 1.393448 0.000000 5.980136 5.363584 3.704343 5.138709 4.166484 6.580574 6.459351 6.074663 8.037395 5.953111 5.753095 4.855261 5.495825 2.500272 1.399642 2.415232 0.000000 5.878780 4.062359 4.111249 6.252724 1.391103 6.075104 5.850213 6.112467 7.525262 5.218624 4.745396 5.438871 4.671043 3.806775 2.409792 1.394008 2.776652 0.000000 6.852369 5.659070 4.817429 6.463657 3.648357 7.489200 7.337448 7.160989 8.959700 6.709965 6.437994 6.061413 6.156288 3.786334 2.417550 2.784835 1.393077 2.397570 0.000000 6.821994 5.099216 4.994605 6.951879 2.370744 7.284392 7.089796 7.190554 8.745682 6.407618 6.025193 6.318844 5.818388 4.311919 2.804517 2.426595 2.423684 1.391069 1.395048 0.000000 6.206450 4.015629 4.854430 7.087093 1.397323 5.528823 5.360622 6.101991 6.764080 4.578537 4.213471 5.995826 4.563936 5.234378 4.236129 2.858389 5.026626 2.400327 4.771836 3.612592 0.000000 6.781655 5.036372 4.802292 6.955097 2.426272 5.125926 5.342455 5.917135 6.232971 3.901873 4.510638 5.866615 5.175597 5.274346 4.428531 3.209583 5.262032 3.013155 5.139343 4.140503 1.393618 0.000000 5.996675 3.578609 5.420168 7.566593 2.387342 5.639774 5.228155 6.270723 6.768642 4.953522 3.975196 6.413867 4.274874 6.005381 5.168745 3.785672 6.067219 3.480682 5.868959 4.704917 1.389788 2.426241 0.000000 7.117363 5.579963 5.314355 7.304867 3.687799 4.786397 5.160243 5.881360 5.622066 3.580692 4.553404 6.154276 5.474270 6.071739 5.484208 4.311563 6.463316 4.336943 6.473826 5.520273 2.401405 1.392816 2.792196 0.000000 6.383121 4.322419 5.880894 7.891435 3.664939 5.334509 5.047120 6.239957 6.211145 4.703266 4.031700 6.680410 4.641961 6.718266 6.099094 4.758160 7.135028 4.675611 7.067552 5.956166 2.401621 2.793803 1.395389 2.414162 0.000000 6.930812 5.274814 5.830650 7.764384 4.172827 4.895872 5.007371 6.043497 5.605771 4.030543 4.322646 6.554360 5.230308 6.747280 6.235920 4.977938 7.308269 5.023468 7.329378 6.299564 2.776382 2.420544 2.420147 1.396336 1.394695 0.000000 3.239460 4.548980 3.976942 4.366566 6.951482 2.201851 1.087226 2.188739 2.695675 3.509684 2.157963 3.468830 2.913482 5.348952 6.071711 5.686959 7.447862 6.812149 8.327762 8.063195 6.195776 6.243010 5.871304 5.938273 5.552654 5.582691 0.000000 3.825421 5.814765 3.279686 2.511390 7.705192 2.220566 2.220138 1.082359 2.655826 3.527173 3.513877 2.110247 4.094785 4.484844 5.674603 5.814205 6.937004 7.158816 8.091412 8.201047 7.167739 6.976412 7.275024 6.868322 7.174571 6.966860 2.389119 0.000000 6.140453 6.790916 5.209672 5.670382 7.732837 2.152690 3.057434 3.472721 1.094578 2.781534 4.132320 4.776681 5.385381 6.613455 7.232172 6.738528 8.589689 7.741368 9.389478 9.023139 6.644231 6.068269 6.524605 5.243967 5.766019 5.066013 3.085783 3.667035 0.000000 5.389623 6.796485 4.945825 4.758059 8.420058 2.174425 2.710857 2.695352 1.092620 3.484935 4.142646 4.113034 5.152225 6.331474 7.253798 7.023970 8.606113 8.211390 9.592302 9.429461 7.521851 7.126317 7.413088 6.550857 6.863712 6.405075 2.430960 2.385031 1.772048 0.000000 6.344218 7.430316 4.794751 4.727929 8.207052 2.159323 3.459055 3.035797 1.094182 2.788528 4.740364 4.109841 5.888587 6.073493 6.943019 6.775349 8.218998 7.927420 9.187751 9.069831 7.301836 6.610127 7.471175 6.015069 6.948945 6.198573 3.693996 3.018824 1.771199 1.773105 0.000000 5.905769 5.678608 3.991074 5.332596 5.479906 2.138760 3.099028 3.534292 2.745073 1.093255 3.394632 4.228393 4.674456 5.202600 5.395551 4.703370 6.672350 5.522169 7.267002 6.776337 4.397904 3.616907 4.623041 2.930676 4.106091 3.233331 3.834087 4.340597 2.543436 3.751723 3.091701 0.000000 6.068796 6.366031 3.362548 4.278381 6.056541 2.151753 3.476679 3.087667 2.798381 1.093986 4.069744 3.411844 5.192944 4.420290 4.916972 4.672300 6.103340 5.698021 6.918847 6.754212 5.276289 4.411652 5.829798 4.124277 5.612130 4.795242 4.333495 3.807888 3.158613 3.797004 2.609281 1.768895 0.000000 4.906566 4.698743 2.374156 4.106395 4.455825 2.187548 2.785270 2.872609 3.492569 1.086885 2.738678 2.980190 3.753484 3.473633 3.652238 3.111938 4.952296 4.143622 5.653501 5.329525 3.735600 3.184508 4.272983 3.233392 4.308809 3.828175 3.824251 3.899471 3.773033 4.338173 3.805087 1.763059 1.766666 0.000000 3.693627 2.828676 3.366351 5.106715 4.156805 2.915361 2.220633 3.409345 4.127364 2.884729 1.085778 3.905428 2.066707 4.499515 4.467251 3.528682 5.794089 4.310628 6.288937 5.672289 3.319467 3.592953 3.014439 3.554422 2.976838 3.257607 2.905299 4.336830 4.148228 4.596156 4.960943 2.928777 3.953143 2.478256 0.000000 5.186821 5.793812 2.077457 2.671458 5.670846 4.818115 5.011187 4.069364 6.090874 4.489961 4.961812 2.681195 5.047203 1.092372 2.154723 3.285078 2.774348 4.461129 4.107191 4.807544 5.916790 5.743395 6.807875 6.502633 7.459595 7.321745 5.968294 4.737388 6.868524 6.573597 6.074481 5.484957 4.380723 3.829950 5.309265 0.000000 3.859681 4.694580 2.071268 2.636028 5.574851 5.052849 4.709833 4.005687 6.423215 5.082935 4.421820 2.640245 4.060527 1.093026 2.154023 3.214151 2.844833 4.406629 4.145787 4.796053 5.946094 6.163837 6.586482 6.972516 7.352007 7.526616 5.529986 4.620965 7.205373 6.699377 6.666120 6.040292 5.313248 4.354359 4.978503 1.770707 0.000000 4.261733 3.134361 2.342746 4.582057 2.677922 3.980519 3.718538 4.018710 5.461141 3.346755 2.749117 3.569323 2.971614 2.754466 2.150421 1.078143 3.396127 2.146245 3.862898 3.398539 2.575277 2.865696 3.260398 3.703419 4.019829 4.207399 4.712298 5.079711 5.752862 6.088579 5.940027 3.802293 4.001417 2.296298 2.471391 3.563031 3.448960 0.000000 6.362860 6.148283 4.084291 5.065457 5.251019 7.071119 6.990787 6.397867 8.479846 6.544026 6.438423 5.043231 6.141445 2.689099 2.156144 3.397949 1.084644 3.861277 2.153254 3.405300 6.088645 6.255086 7.117444 7.410134 8.151818 8.282286 7.952500 7.149702 9.131574 8.992580 8.577469 7.360330 6.579195 5.619652 6.606038 2.667644 2.807484 4.293807 0.000000 7.771843 6.603428 5.792858 7.280223 4.514500 8.529913 8.392740 8.155961 9.990837 7.738906 7.504765 6.989953 7.170626 4.648502 3.399569 3.868853 2.149118 3.379937 1.084018 2.146186 5.713802 6.072462 6.816908 7.428159 8.048360 8.317240 9.378354 9.054795 10.439982 10.621409 10.177962 8.303180 7.886231 6.695046 7.368492 4.839934 4.904222 4.946912 2.477847 0.000000 7.710296 5.720000 6.042337 8.030788 2.575467 8.191423 7.987716 8.186993 9.629976 7.252543 6.850386 7.372239 6.633714 5.395165 3.887659 3.402350 3.412491 2.145580 2.167759 1.083277 3.902389 4.499645 4.939357 5.884906 6.228109 6.630180 8.939556 9.213614 9.829878 10.340961 9.971512 7.511442 7.613524 6.188798 6.398121 5.871658 5.859173 4.283831 4.309862 2.493447 0.000000 7.216260 5.658284 4.765455 6.861893 2.660657 5.443435 5.821675 6.135556 6.572468 4.095103 5.105652 5.880478 5.736442 5.018633 4.107482 3.101413 4.768333 2.867036 4.618772 3.755691 2.148915 1.083336 3.401841 2.161775 3.877032 3.408439 6.803971 7.192859 6.517594 7.512498 6.795087 3.982876 4.362663 3.326440 4.316891 5.319357 5.984429 3.041959 5.706507 5.484671 4.138074 0.000000 5.859308 3.133319 5.815801 7.919478 2.592686 6.275680 5.634108 6.725219 7.449053 5.761785 4.245994 6.812380 4.225368 6.300491 5.419054 4.086141 6.227756 3.680172 5.954556 4.782611 2.140893 3.399112 1.082423 3.874417 2.165993 3.408823 6.191351 7.695801 7.254551 7.987096 8.220245 5.522278 6.682725 5.037571 3.445966 7.199411 6.728528 3.673293 7.270378 6.852609 4.940233 4.282600 0.000000 7.778760 6.513161 5.651771 7.481400 4.565668 4.860200 5.524512 6.074778 5.501287 3.527527 5.178661 6.383144 6.218562 6.426956 5.959721 4.939322 6.915826 5.056601 6.995965 6.153206 3.383034 2.144193 3.875958 1.083775 3.397990 2.155207 6.303937 7.006067 5.082681 6.512155 5.720468 2.794621 3.818814 3.404737 4.265166 6.695383 7.400569 4.367473 7.789407 7.917392 6.539366 2.485185 4.958132 0.000000 6.545240 4.498807 6.573614 8.474126 4.531983 5.786626 5.333978 6.679981 6.531749 5.384134 4.339729 7.262404 4.864772 7.483380 6.940857 5.620637 8.004000 5.566837 7.951963 6.837477 3.382846 3.877805 2.147090 3.398881 1.084016 2.154574 5.642566 7.531268 6.005100 7.061707 7.366507 4.746568 6.353057 5.101052 3.386488 8.281709 8.025983 4.838549 9.010662 8.930150 7.081667 4.961002 2.492144 4.297367 0.000000 7.471917 6.043389 6.493337 8.262329 5.256573 5.048522 5.266549 6.349841 5.469474 4.303399 4.812642 7.054724 5.832005 7.529772 7.154258 5.950154 8.277919 6.082902 8.363735 7.365545 3.860129 3.401392 3.402205 2.154367 2.153749 1.083776 5.694817 7.175240 4.748499 6.246721 6.056859 3.333979 5.021260 4.364830 3.819004 8.059605 8.309355 5.114745 9.220328 9.358992 7.704762 4.304596 4.307404 2.484030 2.484832 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3425,-1.1841,2.4758;-.363,-.1281,2.8635;1.1672,-1.3262,-.9006;3.1247,-2.358,-1.2906;-3.3981,.2634,.2526;2.6884,1.3281,-1.1911;2.629,1.0045,.2705;3.1609,-.0565,-.7143;3.8,2.2518,-1.6555;1.4108,1.4829,-1.9905;1.3457,.8655,1.0056;2.4987,-1.3456,-.9981;1.1408,-.0126,1.9811;.4566,-2.5686,-1.091;-1.0161,-2.3284,-.8739;-1.5002,-1.1004,-.4275;-1.9081,-3.3804,-1.1118;-2.8697,-.9289,-.2313;-3.2723,-3.1966,-.8976;-3.7662,-1.968,-.4584;-2.7065,1.4535,.0119;-2.4095,1.8547,-1.2892;-2.3802,2.2476,1.1048;-1.7597,3.0701,-1.4904;-1.7335,3.4655,.891;-1.4169,3.8768,-.4035;3.4279,1.4182,.8809;4.2354,-.1857,-.695;3.4789,3.2945,-1.5684;4.7081,2.1231,-1.0617;4.0441,2.0589,-2.7046;1.0839,2.5251,-1.9441;1.5918,1.2329,-3.0401;.5967,.8603,-1.6287;.5276,1.5341,.7552;.6464,-2.9401,-2.1005;.8395,-3.3036,-.3783;-.8223,-.2849,-.233;-1.5352,-4.3366,-1.4627;-3.962,-4.0123,-1.0818;-4.8253,-1.8092,-.2957;-2.6734,1.216,-2.1236;-2.6221,1.9055,2.1028;-1.5171,3.3835,-2.4991;-1.4697,4.0853,1.7403;-.9053,4.8184,-.5658; 0.2105520 0.1677257 0.1396227 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= 1210 RedAO= T EigKep= 1.08D-06 NBF= 1210 NBsUse= 1204 1.00D-06 EigRej= 8.90D-07 NBFU= 1204 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= 1361 1361 1361 1361 1361 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70554810214 -1958.78175423602 -0.076206133876 -1958.78143300106 0.000321234959 -1958.78225118424 -0.000818183178 -1958.78228125464 -0.000030070402 -1958.78228543691 -0.000004182269 -1958.78228600043 -0.000000563526 -1958.78228602451 -0.000000024079 -1958.78228602641 -0.000000001895 -1958.78228602705 -0.000000000648 -1958.78228602677 0.000000000283 -1958.78228602657 0.000000000201 -1958.78228603 12 1.951750732542e+03 -1.012167165380e+04 3.452679436301e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1883681556 LenY= 1881814234 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. PT59734.400S 2023-05-13T23:06:34.000 -101.57074 -101.56868 -19.17593 -19.16853 -19.11829 -10.31186 -10.28518 -10.24077 -10.23763 -10.23312 -10.20131 -10.19718 -10.19643 -10.19299 -10.19232 -10.17886 -10.17812 -10.17802 -10.17686 -10.17582 -10.17349 -10.17325 -10.17323 -10.17171 -10.15683 -10.15377 -9.48539 -9.48343 -7.24933 -7.24750 -7.24063 -7.24015 -7.23849 -7.23819 -1.11691 -1.07949 -1.02498 -0.92026 -0.88675 -0.86998 -0.85703 -0.84070 -0.79079 -0.76904 -0.76278 -0.75408 -0.74019 -0.73290 -0.71155 -0.68835 -0.65768 -0.63898 -0.61874 -0.60762 -0.58813 -0.58463 -0.56442 -0.54723 -0.54238 -0.51467 -0.50231 -0.49945 -0.49604 -0.49104 -0.48595 -0.47903 -0.47355 -0.46456 -0.45300 -0.44589 -0.43900 -0.43585 -0.43319 -0.42820 -0.42184 -0.41418 -0.40713 -0.40363 -0.39745 -0.38870 -0.38225 -0.38019 -0.37653 -0.36867 -0.36629 -0.36048 -0.35866 -0.34884 -0.34477 -0.34232 -0.33710 -0.33455 -0.32183 -0.31823 -0.31319 -0.30000 -0.27894 -0.26654 -0.25970 -0.25496 -0.25307 -0.23116 -0.03259 -0.02618 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0.32106 0.32835 0.32966 0.33330 0.33788 0.33891 0.34120 0.34421 0.34609 0.34934 0.35081 0.35530 0.35768 0.36022 0.36270 0.36659 0.36735 0.36810 0.37246 0.37948 0.38473 0.38822 0.38916 0.39461 0.39591 0.39925 0.40270 0.40568 0.40813 0.41248 0.41743 0.41964 0.42529 0.42864 0.42919 0.43231 0.43580 0.43769 0.44264 0.44460 0.44611 0.44982 0.45587 0.45847 0.46464 0.46760 0.47231 0.47480 0.47919 0.48282 0.48816 0.49053 0.49249 0.49637 0.50068 0.50294 0.50500 0.50803 0.51002 0.51283 0.51871 0.52266 0.52559 0.52906 0.53574 0.53850 0.54546 0.54723 0.55195 0.55259 0.55665 0.55878 0.56243 0.56474 0.56977 0.57150 0.57331 0.57594 0.57913 0.58228 0.58570 0.58788 0.58902 0.59470 0.59511 0.59613 0.59820 0.60332 0.60486 0.60694 0.61009 0.61299 0.61375 0.61910 0.62099 0.62123 0.62563 0.62782 0.63160 0.63365 0.63505 0.64178 0.64292 0.64565 0.65030 0.65403 0.65715 0.66059 0.66801 0.66974 0.67215 0.67557 0.67737 0.68011 0.68157 0.68823 0.69259 0.69516 0.70056 0.70668 0.70789 0.71177 0.71382 0.71609 0.72471 0.72854 0.73126 0.73672 0.73929 0.74093 0.74765 0.75456 0.75751 0.76314 0.76701 0.76836 0.77003 0.77508 0.77888 0.78445 0.79213 0.79444 0.79916 0.80273 0.80336 0.80853 0.81088 0.81803 0.82515 0.82715 0.83045 0.83326 0.83859 0.84483 0.85092 0.85526 0.85893 0.86499 0.86641 0.87325 0.87826 0.88971 0.89185 0.89592 0.89713 0.90216 0.90735 0.91060 0.91635 0.92648 0.93046 0.93792 0.94102 0.94344 0.95150 0.95862 0.96240 0.96929 0.97118 0.97844 0.98913 0.99159 0.99661 1.00360 1.00730 1.00790 1.01347 1.02412 1.03009 1.03167 1.04303 1.04730 1.05096 1.05432 1.05761 1.06134 1.06837 1.07473 1.08195 1.08613 1.08973 1.09607 1.10155 1.10456 1.10753 1.11609 1.11944 1.12186 1.12671 1.13030 1.13440 1.13671 1.13961 1.14219 1.14479 1.14558 1.15433 1.15712 1.16161 1.17343 1.17495 1.17666 1.18034 1.18225 1.18379 1.18592 1.19587 1.20040 1.20337 1.20484 1.20577 1.21405 1.21757 1.22337 1.22465 1.22529 1.23070 1.23555 1.23995 1.24136 1.24690 1.25118 1.25577 1.25743 1.26042 1.26339 1.26899 1.27282 1.27403 1.27752 1.28256 1.29024 1.29521 1.29616 1.30064 1.30288 1.30611 1.31341 1.31593 1.31831 1.32195 1.32736 1.33055 1.33308 1.33482 1.33790 1.34035 1.35093 1.35398 1.35824 1.35997 1.36215 1.36615 1.37271 1.37400 1.37704 1.38262 1.38497 1.39063 1.39496 1.40100 1.40416 1.40645 1.40822 1.41379 1.41546 1.41687 1.42171 1.42352 1.43435 1.43559 1.43864 1.44406 1.44786 1.45026 1.45447 1.45640 1.46181 1.46390 1.47094 1.47446 1.47849 1.48450 1.48571 1.48982 1.49511 1.49796 1.50173 1.50815 1.51164 1.51890 1.52369 1.52866 1.53387 1.53748 1.53892 1.54751 1.55122 1.56059 1.56453 1.56752 1.57770 1.58009 1.58173 1.58841 1.59011 1.59740 1.59950 1.60857 1.61439 1.62163 1.62889 1.63152 1.63813 1.64272 1.64423 1.65533 1.66356 1.67202 1.67718 1.68048 1.68918 1.69238 1.69508 1.70779 1.71756 1.71921 1.72821 1.73262 1.73497 1.74936 1.75250 1.76231 1.76605 1.77679 1.78759 1.79279 1.79999 1.80372 1.81280 1.81892 1.82701 1.83751 1.84480 1.84847 1.85753 1.86819 1.87404 1.87799 1.88684 1.89479 1.90109 1.91045 1.91496 1.91709 1.92867 1.93411 1.94419 1.94865 1.95279 1.96121 1.97466 1.98821 1.99835 2.00013 2.00459 2.01255 2.02071 2.02888 2.03750 2.04152 2.04904 2.05767 2.06601 2.06632 2.07225 2.07441 2.07855 2.09110 2.09643 2.10591 2.11082 2.11824 2.12463 2.12556 2.12939 2.13887 2.14163 2.14775 2.16104 2.17086 2.17213 2.17728 2.18027 2.18695 2.19165 2.19809 2.20227 2.21186 2.22642 2.23197 2.23763 2.24902 2.25084 2.26327 2.27311 2.28732 2.29205 2.30428 2.32253 2.33070 2.34064 2.34868 2.36229 2.36900 2.37765 2.37880 2.38678 2.39307 2.39979 2.41254 2.41876 2.42353 2.42745 2.43801 2.44642 2.45078 2.45780 2.46351 2.48174 2.48466 2.48951 2.49638 2.50813 2.51094 2.51844 2.52748 2.54629 2.55378 2.55636 2.57207 2.58333 2.60709 2.61879 2.63324 2.64366 2.65532 2.66252 2.67071 2.68033 2.70462 2.71048 2.72973 2.74439 2.76120 2.76607 2.78030 2.78647 2.79397 2.80784 2.81162 2.81797 2.82455 2.83432 2.84636 2.85221 2.85265 2.85947 2.86484 2.86978 2.87526 2.87690 2.88225 2.89083 2.89506 2.89871 2.90875 2.91003 2.91800 2.92103 2.92829 2.92934 2.93486 2.93986 2.94641 2.95042 2.95379 2.95604 2.96203 2.96408 2.98386 2.98919 2.99434 3.00011 3.00973 3.01578 3.02182 3.02855 3.04048 3.04151 3.04747 3.05653 3.06253 3.06599 3.07562 3.08661 3.09124 3.09496 3.10497 3.10790 3.11120 3.11816 3.12872 3.13691 3.14542 3.15089 3.15367 3.17165 3.18158 3.18976 3.19429 3.19911 3.20115 3.20992 3.21338 3.22760 3.22894 3.23522 3.24037 3.24958 3.25327 3.26231 3.26722 3.27281 3.27758 3.28449 3.28728 3.29129 3.29701 3.30626 3.31244 3.31979 3.32117 3.32469 3.32851 3.33479 3.34213 3.35087 3.35535 3.36079 3.37160 3.38043 3.38220 3.38893 3.39736 3.41053 3.41303 3.42057 3.43021 3.43404 3.44373 3.44716 3.46312 3.46684 3.47866 3.48365 3.49271 3.50110 3.50357 3.50928 3.51561 3.52184 3.53314 3.53907 3.54775 3.55168 3.56151 3.56662 3.57163 3.58038 3.58716 3.59021 3.59823 3.60170 3.60777 3.61886 3.62616 3.63115 3.64428 3.65148 3.65558 3.66006 3.66356 3.69053 3.69354 3.69534 3.70720 3.70908 3.71383 3.72349 3.73554 3.73910 3.74471 3.75047 3.76830 3.77479 3.78027 3.78522 3.79052 3.80392 3.80899 3.81306 3.81780 3.82663 3.83237 3.84551 3.85233 3.85515 3.87150 3.88241 3.89496 3.90971 3.91873 3.92688 3.93832 3.95260 3.96178 3.97140 3.97855 4.00011 4.00762 4.01165 4.02836 4.04332 4.05333 4.05746 4.09829 4.12031 4.12240 4.14220 4.15089 4.17232 4.17844 4.20101 4.20919 4.21960 4.23009 4.23728 4.24136 4.24644 4.27328 4.28338 4.28551 4.30597 4.31278 4.31727 4.32149 4.32512 4.32934 4.33722 4.34451 4.35355 4.36107 4.36332 4.37071 4.38109 4.38895 4.39452 4.39733 4.40295 4.40813 4.40928 4.42014 4.44101 4.44721 4.45244 4.45688 4.46257 4.47689 4.48135 4.48786 4.49602 4.50348 4.50563 4.51564 4.52731 4.53509 4.54329 4.54961 4.56368 4.56847 4.57484 4.57986 4.58601 4.58980 4.59558 4.60502 4.60806 4.62445 4.63025 4.63132 4.64016 4.64708 4.66649 4.68654 4.70867 4.71839 4.73654 4.75003 4.75526 4.76000 4.77183 4.78747 4.79188 4.81960 4.82259 4.82937 4.86970 4.87140 4.88861 4.90566 4.92617 4.96805 4.97770 4.99215 5.00264 5.02268 5.03813 5.08290 5.10542 5.16016 5.17950 5.19506 5.19796 5.21569 5.22293 5.24278 5.24947 5.27104 5.27498 5.28116 5.29341 5.30796 5.31711 5.33172 5.34207 5.35710 5.37867 5.41260 5.42845 5.46044 5.46313 5.50473 5.51170 5.51957 5.55068 5.55757 5.57094 5.58636 5.59804 5.62163 5.64089 5.65751 5.69758 5.70812 5.72530 5.76090 5.78326 5.78518 5.78902 5.82498 5.83205 5.85095 5.87635 5.88972 5.91282 5.92011 5.93052 5.93905 5.94531 5.95114 5.97647 5.98817 5.99663 6.00791 6.01139 6.02558 6.03335 6.12415 6.16179 6.21692 6.23964 6.31925 6.45638 6.47824 6.61208 6.65093 6.68156 6.77300 6.80404 6.94752 7.09920 7.12476 7.12845 7.14470 7.14905 7.15328 7.16276 7.17421 7.18830 7.19460 7.21338 7.21920 7.23369 7.24376 7.25070 7.26539 7.28690 7.30357 7.30838 7.30931 7.31831 7.32900 7.33875 7.34284 7.35747 7.36148 7.36987 7.38153 7.39179 7.41377 7.42524 7.42738 7.43515 7.44766 7.45563 7.45908 7.47312 7.48058 7.49041 7.50479 7.52608 7.53625 7.54195 7.55778 7.56986 7.57637 7.60574 7.62090 7.62987 7.63707 7.64431 7.65966 7.66187 7.68932 7.69670 7.71407 7.71587 7.73639 7.80882 7.84106 7.86620 7.87457 7.90367 7.91885 7.92043 7.94986 7.95430 7.96585 7.96658 7.98100 7.98326 7.98530 8.00589 8.01862 8.02884 8.06238 8.06859 8.10897 8.12466 8.12652 8.13475 8.14602 8.19454 8.21491 8.23231 8.25362 8.28868 8.30566 8.31238 8.31720 8.35723 8.38699 8.42180 8.46793 8.48002 8.50686 8.51653 8.60226 8.63751 8.67383 8.72021 8.74964 8.82351 9.04436 9.38648 9.40011 10.07655 10.10557 14.39198 14.45732 14.47544 14.49498 14.50135 14.53854 14.57361 14.63003 14.67746 14.79499 14.98374 15.05137 15.10636 15.11433 15.26206 23.98848 24.06803 24.11600 24.34712 24.44932 24.47297 24.55400 24.64226 24.76846 24.96833 24.97558 24.98297 24.99499 25.13924 25.38575 25.39484 25.40799 25.41635 25.73770 25.80486 25.81177 26.23811 26.34728 26.76995 26.88484 28.06158 28.44148 50.26110 50.30219 50.48387 216.09893 216.14018 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 Cl Cl O O O 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 H -0.669179 -0.734145 -0.275102 -0.837652 -0.889868 -0.150616 0.504160 -0.190388 -0.263664 -0.606192 0.401211 0.715901 -0.056669 0.159341 0.601649 -0.269025 -0.558733 0.223247 -0.300112 -0.239652 0.826631 -0.041964 -0.390527 -0.121204 -0.297405 -0.326525 0.140527 0.159607 0.163086 0.160421 0.158709 0.183357 0.157550 0.278915 0.320704 0.182363 0.194471 0.428360 0.155609 0.155572 0.158746 0.164309 0.170526 0.148350 0.150136 0.155164 -0.00000 -0.0616 4.8163 -2.2028 5.2965 -176.9064 -157.1064 -167.7543 22.9512 4.2495 -0.5736 -9.6507 10.1493 -0.4986 22.9512 4.2495 -0.5736 25.2221 -2.2421 -6.6534 -27.5334 21.4963 17.3803 -7.8889 20.4257 -2.0768 -28.8923 -5680.4383 -3997.1058 -2407.2694 370.0776 89.5501 185.5873 42.1811 -45.0722 -17.6544 -1770.4523 -1371.1155 -1073.7486 -50.5039 70.0397 -11.4589 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS19 VALENTIN 2023-05-13T00:00:00.000 0 Single Point Permethrin-cis/ CONF148 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.782286 RMSD=4.161e-09 Dipole=-1.2333208,-1.041208,-1.317968 Quadrupole=17.9065397,-18.0578988,0.1513592,5.2688411,2.0559461,-0.4965145 PG=C01 [X(C21H20Cl2O3)] 0 -1.1603552263 1.9462124383 2.8225802042 0 -0.1641325496 -0.8083879322 2.7534584952 0 0.2230743769 1.9047884128 -0.4767897412 0 -0.2874605436 4.0928119104 -0.4646779603 0 1.9713058124 -2.729016867 -0.0631253525 0 -2.6841370313 1.3921493888 -1.3305161591 0 -2.6214844396 1.237475017 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