Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Cypermethrin CONF14 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1275,-.9581,1.9808;-4.8195,-.5496,-.3187;1.696,-1.4212,.3555;2.2441,-1.7011,-1.7886;1.1556,3.5339,-.62;3.2274,-.7931,3.2038;-.5518,-3.4615,-.4423;-1.0537,-2.0914,-.0799;.04,-2.2381,-1.1151;.2297,-4.2221,.5994;-1.3909,-4.3544,-1.3225;-2.3696,-1.6097,-.5225;1.4238,-1.7752,-.9071;-3.3032,-1.1101,.2765;2.9815,-.8737,.6034;3.1379,.52,.0352;3.1015,-.8369,2.0615;2.0384,1.37,.006;4.3743,.9335,-.4312;2.185,2.6444,-.5226;4.5085,2.2213,-.9357;3.4231,3.0771,-.9898;-.0955,3.1344,-.1934;-.4543,3.3186,1.1325;-.9733,2.5711,-1.1059;-1.721,2.932,1.5476;-2.2386,2.1906,-.6794;-2.6139,2.3682,.6456;-.7375,-1.7408,.8953;-.2612,-2.1135,-2.1496;.7503,-3.5782,1.305;.9653,-4.8769,.1292;-.4505,-4.851,1.1758;-2.1542,-4.8614,-.7301;-.7656,-5.1205,-1.7834;-1.8916,-3.8125,-2.1237;-2.603,-1.6621,-1.5794;3.7748,-1.5273,.2259;1.081,1.0331,.3816;5.2218,.2605,-.4082;5.4685,2.5582,-1.3032;3.5276,4.075,-1.3963;.2486,3.7548,1.8311;-.6718,2.4321,-2.1364;-2.0084,3.0705,2.5815;-2.9301,1.7528,-1.3873;-3.6,2.0705,.9755; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499876/Gau-3079959.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499876/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cypermethrin CONF14 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7201 1.7227 1.3393 1.4191 1.2064 1.3639 1.381 1.15 1.5034 1.5165 1.5081 1.5087 1.5131 1.4696 1.0835 1.4739 1.0846 1.0879 1.0913 1.0911 1.0912 1.091 1.0891 1.3265 1.0837 1.5132 1.4635 1.095 1.3901 1.3846 1.3874 1.0822 1.3897 1.0824 1.3923 1.3833 1.0817 1.0825 1.3858 1.3858 1.3879 1.0828 1.3884 1.0827 1.3888 1.082 1.3886 1.0821 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.7945 118.2315 117.7818 119.623 120.7391 115.827 113.1225 121.6712 114.4836 118.2272 115.8628 115.2363 123.8603 114.0431 123.4788 116.1429 111.0586 113.4212 110.75 109.4232 108.1793 107.2705 107.5777 110.3247 110.0794 112.9809 107.6963 107.9962 107.5795 124.909 118.0865 117.0044 122.305 114.0088 123.6805 113.7975 123.9305 122.272 112.5393 104.9532 111.4572 110.0312 110.2061 107.4044 119.2983 119.5903 121.1066 119.0843 120.1366 120.7757 119.0327 120.4206 120.5457 123.1281 116.3898 120.482 120.7785 119.847 119.3698 119.4991 119.888 120.612 119.4494 119.2126 121.3335 119.0403 120.1828 120.7765 119.103 120.171 120.726 120.3706 119.5113 120.118 120.2899 119.4934 120.2167 119.8621 119.9898 120.148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 1 1 -1 -2 181.5962 estimate D2E/DX2|estimate D2E/DX2 179.279 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 3.648 -175.5154 71.4406 -168.9096 -52.9571 -1.2066 178.6789 88.5921 -92.1714 -141.9137 4.3278 2.1982 148.4397 5.5808 146.2193 -137.1138 3.5246 -27.3331 -149.1837 92.39 42.6983 -79.1523 162.4214 -173.6845 64.4649 -53.9614 -82.0567 159.2233 38.9374 -150.8856 90.3944 -29.8915 63.615 -55.105 -175.3909 134.9659 -8.596 -7.9726 -151.5345 127.2943 -52.7562 -161.8768 18.0726 -18.7131 161.2364 -62.3127 118.5371 10.8943 -168.2559 156.05 -23.1002 -0.6216 179.3651 179.4285 -0.5848 33.4722 -147.3203 -83.186 96.0215 158.5564 -22.2361 -179.6604 -0.332 1.1444 -179.5271 -179.2265 1.1406 -0.0337 -179.6666 178.4497 -1.4313 -0.8743 179.2447 -0.8103 179.9796 178.8221 -0.388 -179.2768 0.3782 0.6119 -179.7331 0.5247 -179.1277 179.7386 0.0861 179.0612 -1.1707 -0.1586 179.6095 -178.9448 1.0363 0.2768 -179.7421 0.0347 179.8816 -179.732 0.1149 -0.2721 179.8185 179.7469 -0.1625 -0.0333 -179.9114 -179.8792 0.2427 0.1534 -179.9687 -179.9378 -0.06 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 774 A 746 A 1194 774 2931.2197847415 47 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= 746 RedAO= T EigKep= 1.07D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 9.51D-07 NBFU= 743 Berny optimization. local minimum Step number 105 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00159 0.00194 0.00275 0.00401 0.00631 0.01156 0.01599 0.01757 0.01774 0.01916 0.01974 0.02057 0.02109 0.02165 0.02177 0.02213 0.02239 0.02247 0.02265 0.02267 0.02283 0.02299 0.02369 0.02431 0.02497 0.02595 0.02692 0.02762 0.02992 0.03411 0.03830 0.04077 0.04459 0.05331 0.05536 0.05567 0.05931 0.05943 0.06136 0.07030 0.07639 0.07886 0.08571 0.09021 0.10071 0.10303 0.12032 0.12715 0.14219 0.14826 0.15413 0.15511 0.15767 0.15895 0.15909 0.15956 0.15970 0.16008 0.16021 0.16027 0.16099 0.16129 0.16151 0.16315 0.16595 0.17323 0.18553 0.18891 0.20530 0.21833 0.21903 0.22188 0.22546 0.22597 0.22958 0.23571 0.23768 0.24297 0.24381 0.25242 0.26411 0.27139 0.27554 0.28557 0.28905 0.30292 0.31377 0.31709 0.32120 0.32547 0.33645 0.34070 0.34476 0.34661 0.34688 0.34719 0.34737 0.34944 0.35131 0.35385 0.35528 0.35592 0.35636 0.35674 0.35705 0.35742 0.35775 0.35808 0.35863 0.35932 0.36090 0.36324 0.37348 0.38152 0.42280 0.43031 0.43295 0.44014 0.45050 0.46503 0.46714 0.47669 0.48042 0.48146 0.48732 0.48878 0.49825 0.51060 0.54243 0.57344 0.62240 0.99441 1.34378 2.94011 -1.92011164e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.30438 3.31206 2.56038 2.73061 2.30017 2.62298 2.63473 2.18040 2.86044 2.89761 2.86567 2.86710 2.89811 2.77850 2.04484 2.78365 2.04602 2.05804 2.06819 2.06745 2.06799 2.06699 2.06128 2.51572 2.04844 2.87192 2.77298 2.06440 2.63456 2.63442 2.62893 2.04557 2.63504 2.04772 2.63283 2.63171 2.04753 2.04697 2.63165 2.63555 2.63358 2.04753 2.63499 2.04576 2.63551 2.04862 2.63569 2.04801 2.04585 2.03537 2.10088 2.05277 2.09680 2.10404 2.01742 1.97311 2.13781 1.99243 2.07209 1.99090 2.01761 2.16246 2.00175 2.13057 2.03751 1.94304 1.96927 1.92358 1.90429 1.89276 1.88841 1.88334 1.91793 1.91368 1.97086 1.88462 1.89127 1.88322 2.18834 2.05954 2.03529 2.13525 1.98116 2.16676 1.98447 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0.00003 -0.00002 0.00002 -0.00000 -0.00002 0.00005 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00005 0.00000 -0.00005 0.00000 0.00004 0.00002 0.00004 0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 3.30437 3.31207 2.56040 2.73060 2.30016 2.62299 2.63472 2.18040 2.86040 2.89762 2.86566 2.86710 2.89817 2.77850 2.04484 2.78364 2.04602 2.05804 2.06819 2.06745 2.06799 2.06699 2.06128 2.51571 2.04844 2.87191 2.77297 2.06439 2.63456 2.63443 2.62892 2.04558 2.63505 2.04772 2.63283 2.63171 2.04753 2.04697 2.63166 2.63555 2.63357 2.04753 2.63499 2.04576 2.63551 2.04862 2.63568 2.04801 2.04584 2.03534 2.10083 2.05276 2.09679 2.10409 2.01740 1.97309 2.13782 1.99242 2.07210 1.99086 2.01763 2.16250 2.00175 2.13058 2.03747 1.94304 1.96928 1.92358 1.90429 1.89276 1.88840 1.88334 1.91794 1.91368 1.97087 1.88462 1.89127 1.88321 2.18836 2.05953 2.03528 2.13522 1.98117 2.16677 1.98448 2.16995 2.12870 1.95367 1.83001 1.91888 1.94756 1.92586 1.88461 2.08141 2.09176 2.11000 2.07465 2.10498 2.10329 2.08287 2.09606 2.10419 2.12758 2.04085 2.11329 2.10273 2.09312 2.08709 2.08226 2.08276 2.11814 2.02724 2.14017 2.11379 2.08194 2.08267 2.11857 2.07579 2.10294 2.10446 2.10116 2.08417 2.09782 2.10584 2.08061 2.09673 2.08777 2.09803 2.09730 3.16417 3.12095 0.01658 -3.11968 1.34015 -2.82873 -0.80684 -0.73264 2.46662 2.59307 -0.61549 -2.47220 0.10900 0.05067 2.63188 0.06300 2.54670 -2.41342 0.07028 -0.50480 -2.62346 1.59474 0.72144 -1.39723 2.82098 -3.06987 1.09465 -0.97032 -1.43795 2.77638 0.67585 -2.64633 1.56800 -0.53253 1.11105 -0.95781 -3.05833 2.33424 -0.15773 -0.13831 -2.63028 2.45870 -0.67539 -2.57776 0.57133 -0.11511 3.03399 -0.94570 2.20134 0.31192 -2.82422 2.83488 -0.30126 0.00989 -3.12028 -3.13911 0.01391 0.67143 -2.46500 -1.37345 1.77330 2.81446 -0.32197 -3.10839 0.00836 0.02799 -3.13845 3.13533 0.00608 -0.00101 -3.13027 -3.11543 -0.03387 0.05098 3.13254 -0.02082 -3.13886 3.10837 -0.00967 3.09702 -0.05232 0.01260 -3.13675 0.01514 -3.11853 3.13326 -0.00041 3.06907 -0.06712 -0.00665 3.14034 -3.07522 0.06833 -0.00384 3.13971 0.00874 -3.14132 -3.13837 -0.00524 0.01241 -3.13094 -3.13115 0.00869 -0.00033 3.12742 -3.13339 -0.00564 -0.01039 -3.13815 3.13297 0.00521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000033 0.001016 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.767521e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7486 1.7527 1.3549 1.445 1.2172 1.388 1.3942 1.1538 1.5137 1.5334 1.5164 1.5172 1.5336 1.4703 1.0821 1.473 1.0827 1.0891 1.0944 1.094 1.0943 1.0938 1.0908 1.3313 1.084 1.5198 1.4674 1.0924 1.3941 1.3941 1.3912 1.0825 1.3944 1.0836 1.3932 1.3926 1.0835 1.0832 1.3926 1.3947 1.3936 1.0835 1.3944 1.0826 1.3947 1.0841 1.3947 1.0838 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 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121.1115 119.286 119.3284 121.3849 118.9341 120.4889 120.5768 120.3882 119.4139 120.1961 120.6555 119.2106 120.1338 119.62 120.2091 120.1662 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 1 -1 181.2989 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 0.9517 -178.7405 76.7971 -162.0605 -46.2155 -41.9608 141.3453 148.5611 -35.2754 -141.6512 6.2388 2.9025 150.7925 3.6099 145.9117 -138.2782 4.0236 -28.9231 -150.3134 91.3718 41.3321 -80.0583 161.627 -175.894 62.7157 -55.5991 -82.3904 159.0727 38.7215 -151.624 89.8391 -30.5121 63.6599 -54.877 -175.2283 133.7445 -9.0372 -7.9231 -150.7048 140.8627 -38.7096 -147.706 32.7217 -6.6039 173.8238 -54.2037 126.1105 17.8536 -161.8322 162.4115 -17.2743 0.5643 -178.7809 -179.858 0.7968 38.4692 -141.237 -78.696 101.5979 161.2563 -18.4499 -178.0967 0.4793 1.6063 -179.8177 179.6413 0.351 -0.06 -179.3502 -178.5004 -1.9423 2.9222 179.4803 -1.1931 -179.8424 178.0938 -0.5556 177.4443 -2.9988 0.7214 -179.7217 0.8687 -178.679 179.5227 -0.025 175.8479 -3.8458 -0.378 179.9284 -176.1996 3.914 -0.2222 179.8914 0.4985 -179.9866 -179.8144 -0.2995 0.7112 -179.3884 -179.4025 0.4979 -0.0186 179.1892 -179.5298 -0.3219 -0.5948 -179.803 179.5058 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0589550419 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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0.1815142 0.1396624 0.0938868 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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 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= 746 RedAO= T EigKep= 1.15D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.50D-07 NBFU= 745 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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 8.52099005e-01 8.22528355e-01 -1.30840668e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001786789 0.001331126 0.014872163 -0.012852816 0.004875838 -0.005704475 -0.009985603 -0.003458764 0.008611645 0.012104901 0.000581286 -0.013296611 0.002113924 0.012229298 -0.004566937 0.000874391 0.000657182 0.008873561 -0.000274422 -0.007250992 0.001178833 -0.005103142 0.005399681 0.005587001 0.004334366 0.003967329 -0.006997965 0.002353103 -0.001465822 0.003706457 -0.002216626 -0.002415340 -0.003331274 0.002645252 -0.000402230 -0.003792941 -0.012502930 -0.003807568 0.000218041 0.005261842 -0.002522362 -0.004608358 0.010897130 0.001807075 0.004321836 0.000433761 -0.000121307 -0.000479989 0.000401556 -0.001682287 -0.003955681 -0.004854795 -0.001784001 0.002087042 0.004596652 -0.002535370 -0.000137234 0.006840592 -0.004240888 -0.000067225 0.004497523 0.001459391 -0.001691233 0.001449237 0.004478187 -0.001857263 -0.008116600 -0.002893303 0.002811261 0.002442002 0.002651835 0.003612221 0.000345364 -0.000349060 -0.005067552 -0.001847912 0.000585810 0.004678623 -0.003413544 -0.002145493 -0.003028224 -0.004597717 -0.001165625 0.001303983 0.001262019 -0.000082608 -0.001009367 0.001335740 0.000229731 0.000497527 0.001091608 0.002531144 -0.000168048 0.001330623 -0.001108038 -0.001540621 -0.001791323 -0.001243990 0.000663497 -0.001330410 -0.000786749 0.001695202 0.001573801 -0.001358423 -0.000571474 -0.000595678 0.001005447 -0.000634977 -0.000174491 -0.000174916 -0.000099608 -0.001883245 -0.000254777 -0.001027017 0.000414078 -0.000138741 -0.000679378 0.000560488 -0.000819811 0.000043380 0.001369616 0.000376754 -0.000583782 -0.001351837 0.000831630 -0.000051795 0.001391521 0.000128409 -0.000601803 0.001563920 0.000181871 -0.000207175 -0.000467116 0.000247393 0.001400387 -0.000854371 -0.000712700 -0.000645224 -0.001057218 -0.000635252 0.000240571 0.014872163 0.004062006 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.96028966298 -2050.96029744486 -0.000007781881 -2050.96029744145 0.000000003412 -2050.96029753549 -0.000000094039 -2050.96029754374 -0.000000008256 -2050.96029754575 -0.000000002009 -2050.96029754582 -0.000000000065 -2050.96029754609 -0.000000000270 -2050.96029754597 0.000000000122 -2050.96029754599 -0.000000000020 -2050.96029755 10 2.043974171602e+03 -1.065958999749e+04 3.644054659056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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) PT1376550.600S 2024-10-11T16:51:35.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.081418 0.198402 0.140295 -0.264310 -0.081402 -0.339996 0.470250 0.417038 -0.256912 -0.550127 -0.504649 -1.512573 -0.404703 0.349272 0.543719 0.768991 -0.485399 0.027119 -0.557745 -0.461854 -0.081221 -0.143942 -0.045594 -0.221381 -0.272214 -0.303389 0.214332 -0.119086 0.205787 0.208097 0.158133 0.166431 0.164350 0.165981 0.167935 0.154800 0.204111 0.251445 0.216610 0.159773 0.170866 0.164670 0.165731 0.167868 0.168623 0.168513 0.165941 -0.00000 -101.57150 -101.57093 -19.19305 -19.17333 -19.13237 -14.33726 -10.32591 -10.29175 -10.28707 -10.24883 -10.24322 -10.23715 -10.20938 -10.20696 -10.20071 -10.20021 -10.19976 -10.18733 -10.18614 -10.18384 -10.18359 -10.17899 -10.17871 -10.17826 -10.17679 -10.17180 -10.16026 -10.15847 -9.48615 -9.48548 -7.25093 -7.25032 -7.24078 -7.24057 -7.24009 -7.23992 -1.13435 -1.08746 -1.04501 -0.93667 -0.92311 -0.89575 -0.88071 -0.86109 -0.84279 -0.81702 -0.77374 -0.77207 -0.75706 -0.75428 -0.73913 -0.72884 -0.69313 -0.67164 -0.64814 -0.63147 -0.61587 -0.60030 -0.59470 -0.58221 -0.56334 -0.55835 -0.54239 -0.51862 -0.50866 -0.50510 -0.49475 -0.49012 -0.48705 -0.48410 -0.47717 -0.46763 -0.45537 -0.44665 -0.44199 -0.43961 -0.43077 -0.42833 -0.41919 -0.41581 -0.41058 -0.40755 -0.40310 -0.39729 -0.39321 -0.38595 -0.38449 -0.37913 -0.37609 -0.37210 -0.36667 -0.36454 -0.36137 -0.35096 -0.34997 -0.34341 -0.34043 -0.33645 -0.33312 -0.33048 -0.32166 -0.30912 -0.29089 -0.27221 -0.26509 -0.26279 -0.24481 -0.23292 -0.04382 -0.03485 -0.02904 -0.02049 -0.01722 -0.01140 -0.00529 -0.00178 0.00292 0.01036 0.01429 0.01668 0.01747 0.02046 0.02963 0.03004 0.03364 0.03556 0.04094 0.04543 0.04792 0.04986 0.05441 0.05551 0.06129 0.06525 0.06662 0.06922 0.07196 0.07540 0.07994 0.08518 0.08669 0.09014 0.09189 0.09629 0.09741 0.09944 0.10312 0.10756 0.10810 0.11116 0.11428 0.11542 0.12002 0.12041 0.12312 0.12813 0.13016 0.13149 0.13509 0.13628 0.13685 0.14378 0.14537 0.14741 0.15042 0.15358 0.15564 0.15614 0.15688 0.15781 0.16263 0.16537 0.16908 0.17218 0.17289 0.17493 0.17937 0.18186 0.18420 0.18639 0.18783 0.19419 0.19470 0.19669 0.19960 0.20140 0.20243 0.20583 0.20909 0.21015 0.21214 0.21458 0.21655 0.21993 0.22091 0.22332 0.22550 0.22696 0.22802 0.23023 0.23308 0.23636 0.23712 0.23810 0.23919 0.24216 0.24561 0.24568 0.24742 0.24825 0.25109 0.25590 0.25756 0.25924 0.26192 0.26464 0.26622 0.26941 0.27101 0.27215 0.27285 0.27640 0.27685 0.27989 0.28443 0.28602 0.28814 0.29069 0.29248 0.29546 0.29856 0.30105 0.30413 0.30761 0.31144 0.31481 0.31837 0.32119 0.32448 0.32794 0.33140 0.33281 0.33349 0.33643 0.33935 0.34433 0.34850 0.35076 0.35604 0.35928 0.36120 0.36215 0.36521 0.36966 0.37408 0.37550 0.38054 0.38256 0.38780 0.39297 0.39747 0.40005 0.40684 0.41297 0.41877 0.42121 0.43158 0.43852 0.44667 0.45136 0.45676 0.46478 0.46854 0.47512 0.48530 0.48838 0.49134 0.49600 0.49908 0.51063 0.51572 0.51862 0.52763 0.53266 0.53485 0.54167 0.54599 0.55638 0.56415 0.56540 0.56829 0.56949 0.58061 0.58100 0.58552 0.58895 0.59506 0.59733 0.60192 0.60455 0.60856 0.61842 0.61976 0.62436 0.63119 0.63414 0.64169 0.64757 0.65149 0.65632 0.65830 0.66603 0.66870 0.66956 0.67333 0.67791 0.68221 0.68363 0.69031 0.69349 0.69695 0.70092 0.70479 0.70925 0.71186 0.71339 0.71687 0.72000 0.72415 0.72703 0.72834 0.73492 0.74163 0.74266 0.75126 0.75194 0.75786 0.76084 0.76707 0.76814 0.77103 0.77386 0.78318 0.78380 0.79398 0.79444 0.80009 0.80769 0.81201 0.81463 0.81785 0.81867 0.82586 0.82607 0.83463 0.83704 0.84335 0.84752 0.85211 0.85752 0.85924 0.86433 0.87442 0.88418 0.88658 0.89346 0.89913 0.90530 0.91365 0.91787 0.91867 0.92623 0.92881 0.93063 0.94103 0.94824 0.95363 0.96149 0.96352 0.97044 0.97405 0.97978 0.98653 0.99075 0.99774 1.00529 1.01411 1.01578 1.01730 1.02781 1.03490 1.03716 1.04448 1.05125 1.05749 1.05890 1.07253 1.07768 1.07998 1.08686 1.09635 1.09939 1.10643 1.10769 1.11417 1.12512 1.13700 1.14035 1.14795 1.15235 1.15462 1.18114 1.18829 1.19268 1.20475 1.20930 1.22936 1.23746 1.24946 1.25165 1.26998 1.28519 1.29849 1.31238 1.31771 1.32390 1.33191 1.34182 1.34377 1.35977 1.36405 1.37411 1.37949 1.39616 1.39731 1.41167 1.42757 1.43729 1.45715 1.46402 1.47026 1.47838 1.48468 1.49233 1.50665 1.51091 1.51507 1.51834 1.51853 1.52869 1.53185 1.53989 1.55342 1.55717 1.56912 1.57329 1.57526 1.58183 1.58830 1.58874 1.59462 1.60487 1.61371 1.62108 1.62703 1.63099 1.64114 1.64876 1.65749 1.66164 1.66764 1.67416 1.67925 1.68179 1.69146 1.69675 1.70037 1.71281 1.72385 1.72665 1.73130 1.73788 1.73970 1.75078 1.75795 1.76450 1.76814 1.77691 1.79081 1.80282 1.80670 1.81480 1.82199 1.82469 1.82582 1.83908 1.85376 1.85937 1.86331 1.86980 1.88020 1.89419 1.90745 1.91383 1.92008 1.92069 1.93267 1.93984 1.94354 1.94904 1.95767 1.96493 1.97719 1.98136 1.98560 1.99619 2.00293 2.00633 2.01205 2.01702 2.02421 2.03158 2.03900 2.04687 2.05141 2.05616 2.06384 2.06840 2.08093 2.08552 2.09694 2.09776 2.10095 2.11401 2.12277 2.12490 2.14039 2.16740 2.18752 2.20139 2.21467 2.22218 2.23670 2.24308 2.25308 2.26290 2.27430 2.28925 2.30797 2.32038 2.33317 2.34305 2.34747 2.35710 2.35884 2.37611 2.39164 2.40070 2.41321 2.41620 2.42338 2.43939 2.45523 2.45915 2.48002 2.48577 2.49274 2.50510 2.51182 2.51845 2.53392 2.53559 2.55188 2.56807 2.57664 2.59986 2.61497 2.62293 2.63229 2.63585 2.64673 2.65585 2.66024 2.66682 2.67496 2.68342 2.69879 2.71401 2.72045 2.72677 2.73098 2.73426 2.74361 2.75119 2.76022 2.76807 2.76965 2.77971 2.78838 2.79100 2.79638 2.79876 2.81030 2.81457 2.81729 2.82669 2.83137 2.83382 2.85117 2.85823 2.86372 2.86700 2.86868 2.88179 2.88966 2.90279 2.91182 2.91866 2.92273 2.93228 2.94518 2.94816 2.95222 2.97063 2.99130 2.99342 3.00216 3.01329 3.02390 3.04206 3.05024 3.06731 3.07896 3.09824 3.10471 3.10878 3.11289 3.12560 3.14845 3.15705 3.15920 3.17706 3.18217 3.18985 3.20663 3.22067 3.22851 3.24649 3.26619 3.27056 3.31581 3.34609 3.36048 3.37123 3.38591 3.39577 3.40521 3.41205 3.45580 3.46818 3.53074 3.54767 3.55932 3.58203 3.59650 3.62434 3.64638 3.65502 3.69395 3.70119 3.71878 3.72563 3.79360 3.81298 3.83511 3.84479 3.86074 3.90052 3.96992 3.97618 4.00090 4.01292 4.02700 4.04200 4.08975 4.11077 4.14472 4.15919 4.16957 4.17972 4.18354 4.23610 4.24588 4.31622 4.33794 4.54042 4.56354 4.63089 4.84558 4.85414 5.12102 5.14039 5.15287 5.24850 5.42441 5.42730 5.65665 5.87385 5.89587 9.79767 9.83031 23.53595 23.59955 23.62897 23.77597 23.80022 23.87146 23.88999 23.94899 23.96345 23.96399 23.97329 23.98519 23.99876 24.01940 24.07183 24.07804 24.09079 24.10216 24.18173 24.19013 24.19788 24.35436 25.94045 25.98884 26.09571 26.14903 26.62853 26.70073 35.87384 49.92971 49.97802 50.02187 215.79583 215.83346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.114816 0.111969 0.145692 -0.275529 -0.025384 -0.335230 0.536925 0.467378 -0.258699 -0.530309 -0.511487 -1.769936 -0.382334 0.553056 0.519390 1.110761 -0.469195 0.645513 -0.532054 -1.178692 -0.274678 -0.204728 -0.598928 -0.273694 0.090053 -0.125018 0.289059 -0.253899 0.199382 0.208244 0.158139 0.166292 0.165849 0.171238 0.170455 0.156604 0.205904 0.252343 0.199721 0.165206 0.175475 0.170472 0.164184 0.178055 0.168095 0.165178 0.174347 -0.00000 7.71819607e-01 1.04468162e+00 -1.62670512e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9618 2.6553 -4.1347 5.2910 -171.7184 -171.9357 -197.6732 9.2332 6.2277 -8.5373 8.7241 8.5067 -17.2307 9.2332 6.2277 -8.5373 -71.6719 55.1587 -49.2255 48.6620 2.0490 -87.7810 80.5366 -50.4030 8.7966 -1.4992 -7674.8929 -6163.4571 -1752.5594 26.7025 280.1027 3.1229 -199.8750 161.5789 -152.9116 -2276.8341 -1764.0267 -1399.6684 -40.1583 83.1473 171.9599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Cypermethrin CONF14 water EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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Optimization Cypermethrin CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7486 1.7527 1.3549 1.445 1.2172 1.388 1.3942 1.1538 1.5137 1.5334 1.5164 1.5172 1.5336 1.4703 1.0821 1.473 1.0827 1.0891 1.0944 1.094 1.0943 1.0938 1.0908 1.3313 1.084 1.5198 1.4674 1.0924 1.3941 1.3941 1.3912 1.0825 1.3944 1.0836 1.3932 1.3926 1.0835 1.0832 1.3926 1.3947 1.3936 1.0835 1.3944 1.0826 1.3947 1.0841 1.3947 1.0838 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.618 120.3718 117.6149 120.1376 120.5527 115.5894 113.051 122.4874 114.1576 118.7221 114.0704 115.6004 123.8996 114.6919 122.0727 116.7406 111.328 112.8309 110.213 109.108 108.4472 108.1977 107.9073 109.8895 109.6456 112.9221 107.981 108.3619 107.9004 125.3825 118.0029 116.6133 122.341 113.5123 124.1459 113.7015 124.3291 121.9666 111.9366 104.8532 109.9448 111.5879 110.3425 107.9783 119.2565 119.8481 120.8948 118.8688 120.606 120.5098 119.3388 120.0947 120.5626 121.9032 116.9309 121.0815 120.4782 119.9272 119.5809 119.3047 119.3335 121.3603 116.1541 122.621 121.1115 119.286 119.3284 121.3849 118.9341 120.4889 120.5768 120.3882 119.4139 120.1961 120.6555 119.2106 120.1338 119.62 120.2091 120.1662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 1 1 -1 -2 181.2989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8215 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 0.9517 -178.7405 76.7971 -162.0605 -46.2155 -41.9608 141.3453 148.5611 -35.2754 -141.6512 6.2388 2.9025 150.7925 3.6099 145.9117 -138.2782 4.0236 -28.9231 -150.3134 91.3718 41.3321 -80.0583 161.627 -175.894 62.7157 -55.5991 -82.3904 159.0727 38.7215 -151.624 89.8391 -30.5121 63.6599 -54.877 -175.2283 133.7445 -9.0372 -7.9231 -150.7048 140.8627 -38.7096 -147.706 32.7217 -6.6039 173.8238 -54.2037 126.1105 17.8536 -161.8322 162.4115 -17.2743 0.5643 -178.7809 -179.858 0.7968 38.4692 -141.237 -78.696 101.5979 161.2563 -18.4499 -178.0967 0.4793 1.6063 -179.8177 179.6413 0.351 -0.06 -179.3502 -178.5004 -1.9423 2.9222 179.4803 -1.1931 -179.8424 178.0938 -0.5556 177.4443 -2.9988 0.7214 -179.7217 0.8687 -178.679 179.5227 -0.025 175.8479 -3.8458 -0.378 179.9284 -176.1996 3.914 -0.2222 179.8914 0.4985 -179.9866 -179.8144 -0.2995 0.7112 -179.3884 -179.4025 0.4979 -0.0186 179.1892 -179.5298 -0.3219 -0.5948 -179.803 179.5058 0.2976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00146 0.00158 0.00208 0.00245 0.00490 0.01166 0.01573 0.01644 0.01715 0.01739 0.01780 0.01792 0.01818 0.01885 0.01956 0.01988 0.02092 0.02219 0.02269 0.02283 0.02328 0.02492 0.02552 0.02568 0.02748 0.02787 0.02819 0.02847 0.02972 0.03015 0.03200 0.03372 0.04318 0.04342 0.04536 0.04562 0.04659 0.05461 0.05994 0.06172 0.06331 0.07252 0.07385 0.07714 0.08487 0.09688 0.10246 0.10622 0.10752 0.11053 0.11155 0.11367 0.11658 0.11731 0.11840 0.12072 0.12113 0.12266 0.12336 0.12398 0.12487 0.12997 0.13806 0.14324 0.14760 0.15841 0.15972 0.16528 0.17447 0.18026 0.18038 0.18298 0.18960 0.19262 0.19302 0.19315 0.19465 0.19737 0.20541 0.21641 0.21818 0.22706 0.23839 0.24661 0.25624 0.25848 0.26739 0.28567 0.29207 0.29724 0.29965 0.30199 0.31698 0.32158 0.32694 0.32975 0.33066 0.33089 0.33336 0.33565 0.33776 0.34425 0.34697 0.35547 0.35558 0.35659 0.35781 0.35796 0.35851 0.35966 0.35997 0.36008 0.36076 0.36100 0.36161 0.36399 0.36775 0.39097 0.40082 0.40909 0.43284 0.43488 0.45986 0.46064 0.46447 0.46650 0.46893 0.48815 0.50777 0.52002 0.62061 0.79309 1.21012 2.33438 Angle between quadratic step and forces= 78.77 degrees. 1 2 3 0.00360955 0.00001604 0.00000000 0.00000261 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.30438 3.31206 2.56038 2.73061 2.30017 2.62298 2.63473 2.18040 2.86044 2.89761 2.86567 2.86710 2.89811 2.77850 2.04484 2.78365 2.04602 2.05804 2.06819 2.06745 2.06799 2.06699 2.06128 2.51572 2.04844 2.87192 2.77298 2.06440 2.63456 2.63442 2.62893 2.04557 2.63504 2.04772 2.63283 2.63171 2.04753 2.04697 2.63165 2.63555 2.63358 2.04753 2.63499 2.04576 2.63551 2.04862 2.63569 2.04801 2.04585 2.03537 2.10088 2.05277 2.09680 2.10404 2.01742 1.97311 2.13781 1.99243 2.07209 1.99090 2.01761 2.16246 2.00175 2.13057 2.03751 1.94304 1.96927 1.92358 1.90429 1.89276 1.88841 1.88334 1.91793 1.91368 1.97086 1.88462 1.89127 1.88322 2.18834 2.05954 2.03529 2.13525 1.98116 2.16676 1.98447 2.16995 2.12872 1.95366 1.83003 1.91890 1.94758 1.92584 1.88458 2.08142 2.09174 2.11001 2.07465 2.10497 2.10329 2.08285 2.09605 2.10421 2.12761 2.04083 2.11327 2.10274 2.09312 2.08708 2.08226 2.08276 2.11814 2.02727 2.14014 2.11379 2.08193 2.08267 2.11857 2.07579 2.10293 2.10446 2.10117 2.08417 2.09782 2.10583 2.08062 2.09673 2.08776 2.09804 2.09730 3.16426 3.12102 0.01661 -3.11961 1.34036 -2.82849 -0.80661 -0.73235 2.46694 2.59288 -0.61567 -2.47228 0.10889 0.05066 2.63182 0.06300 2.54664 -2.41341 0.07023 -0.50480 -2.62346 1.59474 0.72138 -1.39728 2.82092 -3.06993 1.09459 -0.97039 -1.43798 2.77634 0.67582 -2.64634 1.56799 -0.53254 1.11107 -0.95778 -3.05831 2.33428 -0.15773 -0.13828 -2.63030 2.45852 -0.67561 -2.57796 0.57110 -0.11526 3.03380 -0.94603 2.20104 0.31160 -2.82450 2.83462 -0.30149 0.00985 -3.12031 -3.13911 0.01391 0.67141 -2.46505 -1.37350 1.77322 2.81445 -0.32201 -3.10837 0.00837 0.02804 -3.13841 3.13533 0.00613 -0.00105 -3.13025 -3.11542 -0.03390 0.05100 3.13252 -0.02082 -3.13884 3.10832 -0.00970 3.09699 -0.05234 0.01259 -3.13673 0.01516 -3.11854 3.13326 -0.00044 3.06912 -0.06712 -0.00660 3.14034 -3.07526 0.06831 -0.00388 3.13970 0.00870 -3.14136 -3.13835 -0.00523 0.01241 -3.13092 -3.13116 0.00869 -0.00032 3.12744 -3.13339 -0.00562 -0.01038 -3.13815 3.13297 0.00519 0.00003 0.00005 0.00007 -0.00011 -0.00006 0.00003 0.00004 -0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00004 -0.00002 0.00005 -0.00004 0.00002 -0.00001 0.00001 0.00004 0.00003 0.00001 -0.00001 0.00001 0.00004 0.00006 -0.00001 0.00005 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00020 -0.00007 -0.00002 -0.00000 -0.00002 -0.00000 0.00003 -0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00012 0.00010 0.00002 -0.00005 0.00002 0.00004 -0.00017 0.00011 0.00003 0.00002 0.00001 0.00001 -0.00011 0.00012 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00003 -0.00005 0.00007 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00001 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Force|Maximum Displacement|RMS Displacement| 0.000195 0.000033 0.016556 0.003614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.869881e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2920.6430131430 47 47 47 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 -0.0593512842 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.931435 0.000000 4.928384 6.620278 0.000000 6.377453 7.248443 2.254280 0.000000 5.723036 7.160149 5.118510 5.743853 0.000000 6.493212 8.990291 3.315859 5.176595 6.114689 0.000000 4.524603 5.249709 3.089263 3.635200 7.305108 5.756932 0.000000 3.178243 4.109411 2.855849 3.743766 6.103038 5.592093 1.513681 0.000000 4.586902 5.234261 2.366019 2.379965 6.150428 5.568882 1.533351 1.533616 0.000000 5.128827 6.407855 3.070832 4.101691 7.833644 4.943164 1.516446 2.592067 2.648538 0.000000 5.361658 5.356505 4.540235 4.609279 8.552292 7.221860 1.517205 2.626643 2.581224 2.530463 0.000000 2.730462 2.704560 4.177508 4.782851 6.345802 6.884092 2.616081 1.470321 2.584776 3.872411 3.066692 0.000000 5.283009 6.369363 1.354895 1.217196 5.523254 4.611225 2.653403 2.630771 1.473043 3.127903 3.863465 3.818522 0.000000 1.748605 1.752665 4.948779 5.837875 6.215074 7.272869 3.779696 2.490154 3.784734 4.826307 4.258109 1.331259 4.839671 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0.1815142 0.1396624 0.0938868 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= 746 RedAO= T EigKep= 1.15D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.50D-07 NBFU= 745 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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96029754636 -2050.96029755 1 2.043974170954e+03 -1.065958999559e+04 3.644054657801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.88D-14 1.00D-09 XBig12= 3.38D+02 5.45D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.88D-14 1.00D-09 XBig12= 6.02D+01 1.19D+00. 141 vectors produced by pass 2 Test12= 6.88D-14 1.00D-09 XBig12= 1.92D+00 7.20D-02. 141 vectors produced by pass 3 Test12= 6.88D-14 1.00D-09 XBig12= 8.89D-03 7.35D-03. 141 vectors produced by pass 4 Test12= 6.88D-14 1.00D-09 XBig12= 2.49D-05 2.98D-04. 132 vectors produced by pass 5 Test12= 6.88D-14 1.00D-09 XBig12= 5.05D-08 1.23D-05. 58 vectors produced by pass 6 Test12= 6.88D-14 1.00D-09 XBig12= 7.93D-11 6.26D-07. 3 vectors produced by pass 7 Test12= 6.88D-14 1.00D-09 XBig12= 1.07D-13 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 898 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 426.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.211 -44.011 425.446 18.073 -30.284 380.887 484.622 -42.500 440.863 21.809 -37.339 418.568 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT154262.600S 2024-10-12T04:04:29.000 -101.57150 -101.57093 -19.19305 -19.17333 -19.13237 -14.33726 -10.32591 -10.29175 -10.28707 -10.24883 -10.24322 -10.23715 -10.20938 -10.20696 -10.20071 -10.20021 -10.19976 -10.18733 -10.18614 -10.18384 -10.18359 -10.17899 -10.17871 -10.17826 -10.17679 -10.17180 -10.16026 -10.15847 -9.48615 -9.48548 -7.25093 -7.25032 -7.24078 -7.24057 -7.24009 -7.23992 -1.13435 -1.08746 -1.04501 -0.93667 -0.92311 -0.89575 -0.88071 -0.86109 -0.84279 -0.81702 -0.77374 -0.77207 -0.75706 -0.75428 -0.73913 -0.72884 -0.69313 -0.67164 -0.64814 -0.63147 -0.61587 -0.60030 -0.59470 -0.58221 -0.56334 -0.55835 -0.54239 -0.51862 -0.50866 -0.50510 -0.49475 -0.49012 -0.48705 -0.48410 -0.47717 -0.46763 -0.45537 -0.44665 -0.44199 -0.43961 -0.43077 -0.42833 -0.41919 -0.41581 -0.41058 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1.53989 1.55342 1.55717 1.56912 1.57329 1.57526 1.58183 1.58830 1.58874 1.59462 1.60487 1.61371 1.62108 1.62703 1.63099 1.64114 1.64876 1.65749 1.66164 1.66764 1.67416 1.67925 1.68179 1.69146 1.69675 1.70037 1.71281 1.72385 1.72665 1.73130 1.73788 1.73970 1.75078 1.75795 1.76450 1.76814 1.77691 1.79081 1.80282 1.80670 1.81480 1.82199 1.82469 1.82582 1.83908 1.85376 1.85937 1.86331 1.86980 1.88020 1.89419 1.90745 1.91383 1.92008 1.92069 1.93267 1.93984 1.94354 1.94904 1.95767 1.96493 1.97719 1.98136 1.98560 1.99619 2.00293 2.00633 2.01205 2.01702 2.02421 2.03158 2.03900 2.04687 2.05141 2.05616 2.06384 2.06840 2.08093 2.08552 2.09694 2.09776 2.10095 2.11401 2.12277 2.12490 2.14039 2.16740 2.18752 2.20139 2.21467 2.22218 2.23670 2.24308 2.25308 2.26290 2.27430 2.28925 2.30797 2.32038 2.33317 2.34305 2.34747 2.35710 2.35884 2.37611 2.39164 2.40070 2.41321 2.41620 2.42338 2.43939 2.45523 2.45915 2.48002 2.48577 2.49274 2.50510 2.51182 2.51845 2.53392 2.53559 2.55188 2.56807 2.57664 2.59986 2.61497 2.62293 2.63229 2.63585 2.64673 2.65585 2.66024 2.66682 2.67496 2.68342 2.69879 2.71401 2.72045 2.72677 2.73098 2.73426 2.74361 2.75119 2.76022 2.76807 2.76965 2.77971 2.78838 2.79100 2.79638 2.79876 2.81030 2.81457 2.81729 2.82669 2.83137 2.83382 2.85117 2.85823 2.86372 2.86700 2.86868 2.88179 2.88966 2.90279 2.91182 2.91866 2.92273 2.93228 2.94518 2.94816 2.95222 2.97063 2.99130 2.99342 3.00216 3.01329 3.02390 3.04206 3.05024 3.06731 3.07896 3.09824 3.10471 3.10878 3.11289 3.12560 3.14845 3.15705 3.15920 3.17706 3.18217 3.18985 3.20663 3.22067 3.22851 3.24649 3.26619 3.27056 3.31581 3.34609 3.36048 3.37123 3.38591 3.39577 3.40521 3.41205 3.45580 3.46818 3.53074 3.54767 3.55932 3.58203 3.59650 3.62434 3.64638 3.65502 3.69395 3.70119 3.71878 3.72563 3.79360 3.81298 3.83511 3.84479 3.86074 3.90052 3.96992 3.97618 4.00090 4.01292 4.02700 4.04200 4.08975 4.11077 4.14472 4.15919 4.16957 4.17972 4.18354 4.23610 4.24588 4.31622 4.33794 4.54042 4.56354 4.63089 4.84558 4.85414 5.12102 5.14039 5.15287 5.24850 5.42441 5.42730 5.65665 5.87385 5.89587 9.79767 9.83031 23.53595 23.59955 23.62897 23.77597 23.80022 23.87146 23.88999 23.94899 23.96345 23.96399 23.97329 23.98519 23.99876 24.01940 24.07183 24.07804 24.09079 24.10216 24.18173 24.19013 24.19788 24.35436 25.94045 25.98884 26.09571 26.14903 26.62853 26.70073 35.87384 49.92971 49.97802 50.02187 215.79583 215.83346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.114816 0.111969 0.145692 -0.275529 -0.025384 -0.335230 0.536925 0.467378 -0.258699 -0.530309 -0.511487 -1.769936 -0.382334 0.553056 0.519390 1.110761 -0.469195 0.645513 -0.532054 -1.178692 -0.274678 -0.204728 -0.598928 -0.273694 0.090053 -0.125018 0.289059 -0.253899 0.199382 0.208244 0.158139 0.166292 0.165849 0.171238 0.170455 0.156604 0.205904 0.252343 0.199721 0.165206 0.175475 0.170472 0.164184 0.178055 0.168095 0.165178 0.174347 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C 0.114816 0.111969 0.145692 -0.275529 -0.025384 -0.335230 0.536925 0.666760 -0.050454 -0.040028 -0.013190 -1.564032 -0.382334 0.553056 0.771733 1.110761 -0.469195 0.845234 -0.366848 -1.178692 -0.099202 -0.034256 -0.598928 -0.109511 0.268108 0.043078 0.454237 -0.079552 -0.00000 7.71819538e-01 1.04468157e+00 -1.62670540e+00 4.72210828e+02 -4.40113849e+01 4.25445838e+02 1.80727372e+01 -3.02842218e+01 3.80887308e+02 -6.7805 -4.9304 -2.6934 -0.0009 0.0005 0.0011 8.1287 15.1405 22.9512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2495 13.5390 22.8626 35.2247 44.9703 50.4236 58.5241 67.7854 75.7213 85.1058 87.4689 105.1255 128.7765 153.7789 175.1667 190.4084 215.6496 218.2424 227.1949 233.8530 239.6615 265.8596 304.2846 313.3544 315.8869 321.2943 348.8635 377.8296 398.2382 413.2392 420.9516 426.5741 435.2507 467.7886 473.1687 496.3599 499.3246 532.5344 563.1870 582.7201 587.3648 626.0381 633.8890 651.8475 654.4434 659.7183 702.5440 709.0660 722.4694 755.3292 765.1521 782.0739 804.7536 822.7470 837.2993 850.2497 858.4771 901.0216 906.1591 916.4264 923.5958 926.6610 956.9162 968.9361 983.7436 986.3482 995.1192 999.6926 1002.3101 1007.1247 1013.9118 1014.5673 1018.9740 1039.6510 1042.6565 1071.9621 1100.6625 1106.2962 1108.2209 1124.8382 1153.6680 1164.0708 1176.6472 1184.3590 1187.7476 1228.2665 1241.2829 1260.4917 1264.8360 1284.6653 1309.2041 1310.9502 1322.9099 1335.8706 1346.4092 1348.2993 1357.9358 1374.3332 1412.2851 1419.8806 1446.1812 1469.2302 1472.7782 1479.2139 1481.4834 1489.9580 1498.0533 1511.1888 1516.1869 1621.5531 1625.4374 1637.3781 1639.4890 1672.4132 1690.5944 2321.4723 3025.3383 3029.0103 3081.1335 3085.1037 3086.6938 3113.5247 3130.3963 3174.5620 3179.9544 3180.2866 3181.3149 3183.7316 3192.4287 3192.6300 3193.0398 3198.2754 3202.3734 3202.6355 3204.5814 7.8218 6.9309 6.3073 5.7856 4.4976 7.7249 9.5874 6.9587 9.4788 7.0753 8.6177 6.1579 3.6844 3.4372 3.8588 1.6948 5.7479 1.8749 3.8627 1.9061 5.8258 5.0946 3.8339 5.8253 4.0370 6.0438 8.5683 5.4417 2.8895 4.3221 3.1296 4.5985 5.2152 4.8399 3.9018 3.2718 3.7923 3.8738 6.0536 7.7800 6.1193 6.0963 6.1024 6.1167 4.7319 6.0325 2.1680 1.9692 5.0438 2.8085 5.3262 2.3975 1.6519 6.3327 1.2640 4.5722 5.2506 1.4827 1.7058 1.4731 1.5849 3.0595 3.1044 4.9782 1.4736 1.3616 1.6766 1.3372 1.7437 1.3115 5.2700 5.9965 2.3199 3.1453 2.0727 1.4051 1.4939 1.6283 1.6606 2.0458 3.0102 1.8417 1.1088 1.1404 1.1430 3.1117 2.7496 3.2350 2.6222 2.2649 1.8412 1.2787 2.5845 1.5389 1.8567 2.0213 1.8106 1.3956 1.3098 1.2339 1.8172 2.6515 1.0526 1.0497 2.3345 1.0568 1.1839 2.3262 2.3530 5.8472 6.1075 5.9047 6.5338 7.3479 11.3875 12.6668 1.0381 1.0382 1.1022 1.1020 1.0843 1.1005 1.0986 1.0872 1.0910 1.0892 1.0882 1.0881 1.0925 1.0873 1.0931 1.0936 1.0955 1.0938 1.0976 0.0002 0.0007 0.0019 0.0042 0.0054 0.0116 0.0193 0.0188 0.0320 0.0302 0.0388 0.0401 0.0360 0.0479 0.0698 0.0362 0.1575 0.0526 0.1175 0.0614 0.1972 0.2122 0.2091 0.3370 0.2373 0.3676 0.6144 0.4577 0.2700 0.4349 0.3267 0.4930 0.5821 0.6240 0.5147 0.4749 0.5571 0.6473 1.1313 1.5565 1.2438 1.4077 1.4447 1.5313 1.1941 1.5469 0.6304 0.5833 1.5511 0.9441 1.8372 0.8640 0.6303 2.5256 0.5221 1.9475 2.2799 0.7092 0.8253 0.7289 0.7966 1.5479 1.6748 2.7537 0.8402 0.7805 0.9782 0.7874 1.0321 0.7837 3.1920 3.6367 1.4192 2.0030 1.3276 0.9513 1.0663 1.1742 1.2016 1.5251 2.3605 1.4704 0.9045 0.9425 0.9501 2.7659 2.4961 3.0283 2.4716 2.2023 1.8594 1.2948 2.6650 1.6180 1.9832 2.1649 1.9671 1.5531 1.5393 1.4657 2.2393 3.3723 1.3452 1.3533 3.0188 1.3823 1.5654 3.1300 3.1870 9.0587 9.5073 9.3271 10.3475 12.1089 19.1760 40.2201 5.5981 5.6124 6.1652 6.1795 6.0868 6.2858 6.3431 6.4553 6.5003 6.4908 6.4888 6.4980 6.5603 6.5297 6.5663 6.5909 6.6189 6.6098 6.6408 0.2705 0.1357 0.9655 2.2152 0.5308 1.3801 3.0292 2.1116 3.0279 0.2263 6.5493 6.6628 0.7760 5.9471 0.4769 2.3014 2.7837 1.4537 1.3733 0.1991 1.2737 10.9669 2.3852 4.0332 3.6479 9.9467 3.0471 4.6051 1.9103 4.3013 2.1411 11.1279 14.7976 3.0010 29.3515 35.3010 22.3948 14.5684 14.4914 0.6825 4.9411 4.5825 26.8538 27.1088 3.2842 2.3394 86.5689 47.2319 4.3430 43.3380 32.0987 128.7207 45.7777 72.3244 1.6693 86.0265 71.4925 51.6635 95.9699 24.0787 9.2077 51.7967 40.3096 33.4363 25.5617 0.2802 27.5422 1.6170 62.5553 2.0451 1.0893 4.8175 6.7403 246.2079 18.1215 94.2907 26.2217 9.1622 6.3407 211.6222 41.6176 45.5052 5.9489 6.3539 25.5298 82.9005 266.0144 547.4061 434.8268 120.6584 39.9692 27.9334 24.2994 21.2636 8.4072 2.8625 50.9148 8.2778 12.6723 9.8019 33.0000 61.2691 1.4892 8.7686 21.3835 14.3977 4.6453 267.8702 43.4887 213.4694 39.5524 24.1092 15.7476 63.5856 925.8539 29.3783 23.1451 77.2962 18.8264 66.8552 8.7411 35.1659 19.3051 6.6689 0.3234 9.8005 3.0010 5.9533 8.9149 6.6505 11.7890 10.7665 1.9580 6.5214 5.7649 -0.18 -0.11 -0.08 -0.08 -0.03 0.00 -0.02 0.08 -0.01 0.01 0.03 -0.03 0.10 0.05 0.27 -0.07 0.11 -0.05 -0.00 0.04 0.03 -0.02 0.04 0.01 -0.00 0.06 0.01 -0.00 0.03 0.04 0.01 0.04 0.05 -0.02 0.03 0.02 -0.00 0.05 -0.01 -0.08 -0.03 -0.01 -0.02 0.05 -0.03 0.03 0.02 -0.00 -0.05 0.09 -0.04 0.03 0.05 0.11 0.08 -0.03 -0.10 0.08 0.02 0.14 0.13 -0.06 -0.07 0.14 -0.03 0.05 0.08 0.00 0.11 0.12 -0.07 -0.01 0.01 0.03 0.09 0.10 -0.12 -0.15 -0.01 -0.02 -0.06 0.04 -0.10 -0.18 -0.03 0.03 0.00 0.01 0.07 0.01 -0.01 0.03 0.03 0.00 0.04 0.04 -0.00 0.02 0.05 0.01 0.02 0.06 0.02 0.05 0.06 0.01 0.05 0.04 0.03 0.07 0.05 -0.03 0.02 -0.07 -0.01 0.08 0.18 0.08 -0.05 -0.19 0.17 -0.10 -0.14 0.18 -0.06 0.07 0.18 -0.09 0.01 -0.02 0.09 0.18 0.14 -0.18 -0.25 -0.06 -0.00 -0.08 0.02 -0.14 -0.29 -0.10 -0.04 0.05 0.04 0.00 0.17 0.02 -0.02 -0.02 0.03 -0.12 -0.04 0.03 0.00 -0.07 0.02 0.11 -0.03 0.00 -0.02 -0.05 0.02 -0.01 0.01 0.03 -0.06 -0.02 -0.02 0.02 -0.09 0.01 -0.04 -0.06 0.04 -0.01 0.07 0.03 -0.07 -0.03 -0.00 -0.02 0.09 0.02 0.01 -0.02 -0.01 -0.00 0.04 0.02 0.07 -0.03 0.03 0.01 -0.04 -0.08 -0.02 0.18 -0.00 -0.00 0.01 -0.11 -0.03 0.24 -0.07 -0.02 0.15 0.03 0.03 -0.10 0.06 0.05 -0.12 -0.01 0.04 -0.12 0.06 0.07 -0.15 -0.01 0.07 -0.16 0.02 0.08 -0.18 0.01 0.02 0.02 0.04 -0.10 -0.01 -0.02 0.03 -0.07 -0.03 -0.01 -0.13 -0.03 0.06 -0.10 -0.00 -0.01 -0.06 -0.00 -0.05 -0.10 0.02 -0.06 -0.04 0.09 -0.00 0.10 0.03 -0.01 -0.05 0.08 0.02 -0.15 -0.11 -0.03 0.25 -0.17 -0.04 0.35 -0.10 -0.02 0.19 0.09 0.04 -0.10 -0.04 0.03 -0.11 0.09 0.09 -0.17 -0.04 0.08 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6168,-.369,2.056;-4.7418,-.4215,.0374;1.7762,-1.5725,.1741;2.0923,-1.6247,-2.0573;1.2314,3.5134,.3615;3.7309,-1.481,2.851;-.5371,-3.5307,-.4239;-1.0133,-2.148,-.0332;-.0148,-2.3071,-1.1863;.3564,-4.2688,.5541;-1.4461,-4.455,-1.2121;-2.3692,-1.6654,-.3342;1.3697,-1.8123,-1.0959;-3.1204,-.9223,.4756;3.1162,-1.0575,.3386;3.2024,.4207,-.0037;3.4442,-1.3055,1.7472;2.1548,1.2662,.3589;4.3186,.9127,-.6784;2.2237,2.6102,.0064;4.3832,2.2695,-.9938;3.3337,3.1226,-.6617;-.1132,3.157,.2665;-.9702,3.7411,1.1959;-.6021,2.3301,-.7445;-2.3397,3.4992,1.1065;-1.9735,2.0875,-.8134;-2.8462,2.6729,.1036;-.575,-1.7707,.8813;-.4074,-2.1977,-2.1893;.9558,-3.598,1.1679;1.0313,-4.9417,.016;-.265,-4.8764,1.2186;-2.1404,-4.9613,-.5344;-.8467,-5.2197,-1.7145;-2.0278,-3.932,-1.9723;-2.8057,-1.9365,-1.2887;3.8139,-1.6309,-.276;1.2916,.8796,.8853;5.1207,.2421,-.9633;5.2452,2.6616,-1.5202;3.3595,4.1746,-.9186;-.559,4.3778,1.9702;.073,1.8827,-1.4628;-3.0088,3.953,1.8287;-2.3572,1.4376,-1.5912;-3.9093,2.4765,.0447; Gaussian 16 12-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6168,-.369,2.056;-4.7418,-.4215,.0374;1.7762,-1.5725,.1741;2.0923,-1.6247,-2.0573;1.2314,3.5134,.3615;3.7309,-1.481,2.851;-.5371,-3.5307,-.4239;-1.0133,-2.148,-.0332;-.0148,-2.3071,-1.1863;.3564,-4.2688,.5541;-1.4461,-4.455,-1.2121;-2.3692,-1.6655,-.3342;1.3697,-1.8123,-1.0959;-3.1204,-.9223,.4756;3.1162,-1.0575,.3386;3.2024,.4207,-.0037;3.4442,-1.3055,1.7472;2.1548,1.2662,.3589;4.3186,.9127,-.6784;2.2237,2.6102,.0064;4.3832,2.2695,-.9938;3.3337,3.1226,-.6617;-.1132,3.157,.2665;-.9702,3.7411,1.1959;-.6021,2.3301,-.7445;-2.3397,3.4992,1.1065;-1.9735,2.0875,-.8134;-2.8462,2.6729,.1036;-.575,-1.7707,.8813;-.4074,-2.1977,-2.1893;.9558,-3.598,1.1679;1.0313,-4.9417,.016;-.265,-4.8764,1.2186;-2.1404,-4.9613,-.5344;-.8467,-5.2197,-1.7145;-2.0278,-3.932,-1.9723;-2.8057,-1.9365,-1.2887;3.8139,-1.6309,-.276;1.2916,.8796,.8853;5.1207,.2421,-.9633;5.2452,2.6616,-1.5202;3.3595,4.1746,-.9186;-.559,4.3778,1.9702;.073,1.8827,-1.4628;-3.0088,3.953,1.8287;-2.3572,1.4376,-1.5912;-3.9093,2.4765,.0447; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 774 A 746 A 746 1194 774 108 108 2920.6430131430 47 47 47 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 -0.0593512842 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.931435 0.000000 4.928384 6.620278 0.000000 6.377453 7.248443 2.254280 0.000000 5.723036 7.160149 5.118510 5.743853 0.000000 6.493212 8.990291 3.315859 5.176595 6.114689 0.000000 4.524603 5.249709 3.089263 3.635200 7.305108 5.756932 0.000000 3.178243 4.109411 2.855849 3.743766 6.103038 5.592093 1.513681 0.000000 4.586902 5.234261 2.366019 2.379965 6.150428 5.568882 1.533351 1.533616 0.000000 5.128827 6.407855 3.070832 4.101691 7.833644 4.943164 1.516446 2.592067 2.648538 0.000000 5.361658 5.356505 4.540235 4.609279 8.552292 7.221860 1.517205 2.626643 2.581224 2.530463 0.000000 2.730462 2.704560 4.177508 4.782851 6.345802 6.884092 2.616081 1.470321 2.584776 3.872411 3.066692 0.000000 5.283009 6.369363 1.354895 1.217196 5.523254 4.611225 2.653403 2.630771 1.473043 3.127903 3.863465 3.818522 0.000000 1.748605 1.752665 4.948779 5.837875 6.215074 7.272869 3.779696 2.490154 3.784734 4.826307 4.258109 1.331259 4.839671 0.000000 6.024237 7.889481 1.444977 2.666565 4.944376 2.620916 4.477171 4.287304 3.700037 4.239727 5.896001 5.559889 2.382863 6.239593 0.000000 6.223229 7.988769 2.457312 3.103718 3.685543 3.470570 5.456526 4.936735 4.380597 5.513764 6.844049 5.958480 3.088323 6.481547 1.519754 0.000000 6.140748 8.409291 2.308308 4.050187 5.480818 1.153817 5.051375 4.873385 4.644744 4.442883 6.526298 6.185306 3.555856 6.697624 1.467395 2.470611 0.000000 5.321869 7.107378 2.869800 3.768141 2.429600 4.030062 5.556020 4.674171 4.456835 5.823074 6.940233 5.435216 3.494243 5.712351 2.514810 1.394150 3.194313 0.000000 7.564402 9.186071 3.656127 3.646441 4.168454 4.304876 6.586908 6.181807 5.422574 6.638258 7.894943 7.175850 4.036875 7.748437 2.522303 1.394075 3.401301 2.425485 0.000000 6.042056 7.596675 4.209913 4.712727 1.388024 5.205882 6.746659 5.755029 5.532903 7.148898 8.054118 6.284210 4.637049 6.423208 3.789330 2.398293 4.455674 1.391170 2.781913 0.000000 8.078527 9.569214 4.787623 4.641519 3.649380 5.410527 7.627339 7.039870 6.350180 7.833245 8.902095 7.843056 5.074669 8.285551 3.801234 2.406810 4.601668 2.793206 1.394406 2.404142 0.000000 7.415223 8.846612 5.016813 5.101457 2.370539 5.804307 7.701026 6.860840 6.400719 8.060686 8.976036 7.453549 5.329013 7.701292 4.303627 2.783980 5.042166 2.424399 2.419446 1.393236 1.392639 0.000000 4.680077 5.855120 5.093816 5.755738 1.394237 6.554950 6.736625 5.389229 5.654841 7.446203 7.868047 5.357863 5.361787 5.072298 5.310039 4.307341 5.895920 2.954246 5.056716 2.414012 4.753226 3.569821 0.000000 4.510367 5.735341 6.068032 6.982332 2.365364 7.218653 7.462573 6.016152 6.570253 8.144301 8.555747 5.790404 6.447231 5.185507 6.360817 5.465699 6.727474 4.073228 6.283610 3.590886 5.968137 4.728280 1.392609 0.000000 4.380295 5.031829 4.661662 4.962200 2.446529 6.799080 5.869935 4.552888 4.695108 6.793430 6.853372 4.388079 4.601164 4.290522 5.145442 4.320765 5.983299 3.154426 5.121267 2.937261 4.991928 4.015677 1.394675 2.427263 0.000000 3.992653 4.720685 6.597971 7.477069 3.648039 8.043532 7.416983 5.911841 6.661528 8.241162 8.333338 5.361925 6.842683 4.534052 7.149910 6.436202 7.546562 5.074096 7.362713 4.777580 7.149897 5.954516 2.404225 1.393628 2.795057 0.000000 3.831646 3.831710 5.332100 5.644279 3.699367 7.661721 5.811957 4.412491 4.825772 6.906566 6.575799 3.804009 5.144378 3.469249 6.092921 5.497592 6.886310 4.369442 6.402298 4.308317 6.361870 5.409335 2.402312 2.788991 1.394374 2.411049 0.000000 3.621837 3.629460 6.276624 6.894038 4.171332 8.249952 6.640446 5.159452 5.872127 7.658170 7.382353 4.386423 6.271344 3.624839 7.037224 6.455195 7.622309 5.201409 7.419237 5.071213 7.323352 6.243344 2.780386 2.419430 2.423385 1.394651 1.394745 0.000000 2.741123 4.460335 2.463262 3.971294 5.608492 4.743879 2.191522 1.082083 2.208295 2.686132 3.513829 2.169717 2.773632 2.713527 3.798472 4.455748 4.137695 4.116706 5.794923 5.271606 6.665018 6.450021 4.987322 5.534824 4.411397 5.562088 4.439939 5.050631 0.000000 5.123379 5.186520 3.277965 2.567955 6.466054 6.560832 2.215955 2.240197 1.082707 3.521243 2.670061 2.751993 2.121849 4.011068 4.484069 4.966255 5.579239 5.005717 5.856083 5.904197 6.658472 6.680937 5.898384 6.858982 4.756728 6.859403 4.765349 5.910039 3.104728 0.000000 4.896865 6.620520 2.400662 3.948108 7.162323 3.874983 2.183415 2.724478 2.854945 1.089070 3.488324 4.128804 2.912926 4.924844 3.436436 4.750709 3.432666 5.074662 5.921492 6.441888 7.130705 7.359887 6.898226 7.587623 6.420835 7.825295 6.695610 7.410333 2.400991 3.884643 0.000000 6.195209 7.332215 3.454144 4.052993 8.464559 5.225108 2.155058 3.462301 3.079063 1.094442 2.807605 4.734969 3.338287 5.796817 4.420163 5.785228 4.694809 6.318026 6.750047 7.645418 8.015965 8.413834 8.183010 8.988233 7.491693 9.154361 7.689331 8.545495 3.658476 3.802991 1.771496 0.000000 5.152574 6.425180 4.021545 5.182853 8.565202 5.491845 2.140731 3.093683 3.528046 1.094046 2.735160 4.141130 4.173496 4.933528 5.175972 6.447881 5.175781 6.657725 7.623785 7.981924 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7.305944 3.862976 3.400354 3.403152 2.153259 2.152890 1.082619 5.464061 6.253222 7.863258 8.912934 8.289992 7.667165 8.467962 6.976953 4.740320 8.753399 5.505020 9.356726 9.289080 7.526371 4.306548 4.299305 2.484637 2.482848 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7231,-.5575,1.783;4.6897,-.9135,-.3616;-1.2464,1.9465,.2792;-1.6335,2.2701,-1.9179;-2.1162,-3.0936,.0795;-3.0313,2.1635,3.0652;1.4883,3.247,-.3321;1.5818,1.7591,-.0696;.6162,2.2796,-1.1413;.8765,4.1147,.7507;2.5813,3.953,-1.1123;2.7377,.954,-.4909;-.8457,2.173,-.9951;3.2899,-.0304,.215;-2.6679,1.8023,.4949;-3.1729,.4371,.0578;-2.8528,2.0104,1.9356;-2.384,-.6882,.2921;-4.41,.3249,-.5749;-2.8358,-1.9285,-.147;-4.8596,-.9319,-.9782;-4.0722,-2.0625,-.775;-.731,-3.1086,-.0783;-.0281,-3.9793,.7508;-.0779,-2.3632,-1.0596;1.3498,-4.1113,.589;1.3028,-2.4967,-1.2009;2.0198,-3.372,-.3854;1.097,1.4392,.8434;.9191,2.1527,-2.173;.143,3.5824,1.3546;.3901,4.9882,.3055;1.6697,4.4727,1.4136;3.4172,4.1931,-.4481;2.1943,4.8911,-1.5206;2.9625,3.3578,-1.943;3.1897,1.1759,-1.4509;-3.2069,2.5931,-.032;-1.4254,-.596,.7865;-5.0079,1.2094,-.76;-5.8185,-1.0298,-1.4731;-4.3981,-3.0426,-1.1016;-.5645,-4.5434,1.5044;-.6346,-1.6906,-1.6998;1.8989,-4.7887,1.2331;1.8162,-1.9122,-1.9554;3.0922,-3.467,-.4998; 0.1815142 0.1396624 0.0938868 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= 746 RedAO= T EigKep= 1.15D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.50D-07 NBFU= 745 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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96029754605 -2050.96029754592 0.000000000139 -2050.96029755 2 2.043974171372e+03 -1.065958999591e+04 3.644054657707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.70037 1.71281 1.72385 1.72665 1.73130 1.73788 1.73970 1.75078 1.75795 1.76450 1.76814 1.77691 1.79081 1.80282 1.80670 1.81480 1.82199 1.82469 1.82582 1.83908 1.85376 1.85937 1.86331 1.86980 1.88020 1.89419 1.90745 1.91383 1.92008 1.92069 1.93267 1.93984 1.94354 1.94904 1.95767 1.96493 1.97719 1.98136 1.98560 1.99619 2.00293 2.00633 2.01205 2.01702 2.02421 2.03158 2.03900 2.04687 2.05141 2.05616 2.06384 2.06840 2.08093 2.08552 2.09694 2.09776 2.10095 2.11401 2.12277 2.12490 2.14039 2.16740 2.18752 2.20139 2.21467 2.22218 2.23670 2.24308 2.25308 2.26290 2.27430 2.28925 2.30797 2.32038 2.33317 2.34305 2.34747 2.35710 2.35884 2.37611 2.39164 2.40070 2.41321 2.41620 2.42338 2.43939 2.45523 2.45915 2.48002 2.48577 2.49274 2.50510 2.51182 2.51845 2.53392 2.53559 2.55188 2.56807 2.57664 2.59986 2.61497 2.62293 2.63229 2.63585 2.64673 2.65585 2.66024 2.66682 2.67496 2.68342 2.69879 2.71401 2.72045 2.72677 2.73098 2.73426 2.74361 2.75119 2.76022 2.76807 2.76965 2.77971 2.78838 2.79100 2.79638 2.79876 2.81030 2.81457 2.81729 2.82669 2.83137 2.83382 2.85117 2.85823 2.86372 2.86700 2.86868 2.88179 2.88966 2.90279 2.91182 2.91866 2.92273 2.93228 2.94518 2.94816 2.95222 2.97063 2.99130 2.99342 3.00216 3.01329 3.02390 3.04206 3.05024 3.06731 3.07896 3.09824 3.10471 3.10878 3.11289 3.12560 3.14845 3.15705 3.15920 3.17706 3.18217 3.18985 3.20663 3.22067 3.22851 3.24649 3.26619 3.27056 3.31581 3.34609 3.36048 3.37123 3.38591 3.39577 3.40521 3.41205 3.45580 3.46818 3.53074 3.54767 3.55932 3.58203 3.59650 3.62434 3.64638 3.65502 3.69395 3.70119 3.71878 3.72563 3.79360 3.81298 3.83511 3.84479 3.86074 3.90052 3.96992 3.97618 4.00090 4.01292 4.02700 4.04200 4.08975 4.11077 4.14472 4.15919 4.16957 4.17972 4.18354 4.23610 4.24588 4.31622 4.33794 4.54042 4.56354 4.63089 4.84558 4.85414 5.12102 5.14039 5.15287 5.24850 5.42441 5.42730 5.65665 5.87385 5.89587 9.79767 9.83031 23.53595 23.59955 23.62897 23.77597 23.80022 23.87146 23.88999 23.94899 23.96345 23.96399 23.97329 23.98519 23.99876 24.01940 24.07183 24.07804 24.09079 24.10216 24.18173 24.19013 24.19788 24.35436 25.94045 25.98884 26.09571 26.14903 26.62853 26.70073 35.87384 49.92971 49.97802 50.02187 215.79583 215.83346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.114816 0.111969 0.145692 -0.275529 -0.025384 -0.335230 0.536925 0.467378 -0.258699 -0.530309 -0.511487 -1.769936 -0.382334 0.553056 0.519390 1.110761 -0.469195 0.645513 -0.532054 -1.178692 -0.274678 -0.204728 -0.598928 -0.273694 0.090053 -0.125018 0.289059 -0.253899 0.199382 0.208244 0.158139 0.166292 0.165849 0.171238 0.170455 0.156604 0.205904 0.252343 0.199721 0.165206 0.175475 0.170472 0.164184 0.178055 0.168095 0.165178 0.174347 -0.00000 1.9618 2.6553 -4.1347 5.2910 -171.7184 -171.9357 -197.6732 9.2332 6.2277 -8.5373 8.7241 8.5067 -17.2307 9.2332 6.2277 -8.5373 -71.6719 55.1587 -49.2255 48.6620 2.0490 -87.7810 80.5366 -50.4030 8.7966 -1.4992 -7674.8929 -6163.4571 -1752.5594 26.7025 280.1027 3.1229 -199.8750 161.5789 -152.9116 -2276.8341 -1764.0267 -1399.6684 -40.1583 83.1473 171.9599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-12T00:00:00.000 0 Wavefunction CypermethrinCONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9602975 RMSD=1.474e-09 Dipole=-0.5639748,-1.10213,-1.6734626 Quadrupole=2.0112836,9.2090124,-11.2202961,6.6758234,-6.7049108,5.9198736 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.6168173209 -0.3689566247 2.0560259698 0 -4.7417933183 -0.4214960752 0.0373556683 0 1.7762175329 -1.5725436506 0.1741148292 0 2.0922952015 -1.6246727733 -2.0572874191 0 1.231393783 3.5134375738 0.3614962169 0 3.7308724332 -1.4809849793 2.8510278161 0 -0.537104953 -3.5307198663 -0.423910069 0 -1.0133486497 -2.1480467027 -0.0332220965 0 -0.0147938179 -2.3071430777 -1.186284961 0 0.3564242284 -4.2688061506 0.5540688052 0 -1.4461038493 -4.4550259029 -1.2121301473 0 -2.3692071709 -1.6654497136 -0.3342082083 0 1.3696881393 -1.8122670735 -1.0959271564 0 -3.1203898707 -0.9223382688 0.4755826217 0 3.1162347594 -1.057525893 0.3386381427 0 3.2023554655 0.4206721282 -0.0036572375 0 3.4442285209 -1.3055287373 1.7472415981 0 2.1548166292 1.266164003 0.3589165871 0 4.3186410245 0.9127413015 -0.6783568279 0 2.2236611607 2.610162293 0.0063777064 0 4.3831919833 2.2694748741 -0.9937517843 0 3.333690329 3.12256386 -0.6617437113 0 -0.1131629521 3.1570090615 0.2665010324 0 -0.9701749311 3.7410513567 1.195901254 0 -0.6021434375 2.3300902406 -0.7445485204 0 -2.3397438812 3.499224251 1.1064554127 0 -1.9735157239 2.0874510713 -0.8134225055 0 -2.8462316543 2.6729246329 0.1035843342 0 -0.5750137344 -1.7706772328 0.8813037172 0 -0.4074177847 -2.1977241834 -2.1893445541 0 0.9558290794 -3.5980051722 1.1679191877 0 1.0313069738 -4.9416991655 0.0159698016 0 -0.2650018717 -4.8763667989 1.2186254263 0 -2.1403825318 -4.9612673282 -0.5344432959 0 -0.8467030761 -5.2196972411 -1.7145260485 0 -2.0278451806 -3.932023599 -1.972296816 0 -2.80570726 -1.9364805557 -1.2886912515 0 3.8139227632 -1.6309495496 -0.2760364834 0 1.2915532443 0.8796203926 0.8853174255 0 5.1206513103 0.2420592301 -0.9632646617 0 5.2451701315 2.6616440082 -1.520234134 0 3.3595030159 4.1745543302 -0.9186339456 0 -0.5589833565 4.3777737152 1.9701685476 0 0.0730256226 1.8826737019 -1.4628266428 0 -3.008802155 3.9529995647 1.8287341967 0 -2.3572381008 1.4375636344 -1.5912022782 0 -3.9092625917 2.4765444672 0.0447294618 Gaussian 16 12-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6168,-.369,2.056;-4.7418,-.4215,.0374;1.7762,-1.5725,.1741;2.0923,-1.6247,-2.0573;1.2314,3.5134,.3615;3.7309,-1.481,2.851;-.5371,-3.5307,-.4239;-1.0133,-2.148,-.0332;-.0148,-2.3071,-1.1863;.3564,-4.2688,.5541;-1.4461,-4.455,-1.2121;-2.3692,-1.6655,-.3342;1.3697,-1.8123,-1.0959;-3.1204,-.9223,.4756;3.1162,-1.0575,.3386;3.2024,.4207,-.0037;3.4442,-1.3055,1.7472;2.1548,1.2662,.3589;4.3186,.9127,-.6784;2.2237,2.6102,.0064;4.3832,2.2695,-.9938;3.3337,3.1226,-.6617;-.1132,3.157,.2665;-.9702,3.7411,1.1959;-.6021,2.3301,-.7445;-2.3397,3.4992,1.1065;-1.9735,2.0875,-.8134;-2.8462,2.6729,.1036;-.575,-1.7707,.8813;-.4074,-2.1977,-2.1893;.9558,-3.598,1.1679;1.0313,-4.9417,.016;-.265,-4.8764,1.2186;-2.1404,-4.9613,-.5344;-.8467,-5.2197,-1.7145;-2.0278,-3.932,-1.9723;-2.8057,-1.9365,-1.2887;3.8139,-1.6309,-.276;1.2916,.8796,.8853;5.1207,.2421,-.9633;5.2452,2.6616,-1.5202;3.3595,4.1746,-.9186;-.559,4.3778,1.9702;.073,1.8827,-1.4628;-3.0088,3.953,1.8287;-2.3572,1.4376,-1.5912;-3.9093,2.4765,.0447; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cypermethrin CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 774 A 746 A 746 1194 774 108 108 2920.6430131430 47 47 47 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 -0.0593512842 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.931435 0.000000 4.928384 6.620278 0.000000 6.377453 7.248443 2.254280 0.000000 5.723036 7.160149 5.118510 5.743853 0.000000 6.493212 8.990291 3.315859 5.176595 6.114689 0.000000 4.524603 5.249709 3.089263 3.635200 7.305108 5.756932 0.000000 3.178243 4.109411 2.855849 3.743766 6.103038 5.592093 1.513681 0.000000 4.586902 5.234261 2.366019 2.379965 6.150428 5.568882 1.533351 1.533616 0.000000 5.128827 6.407855 3.070832 4.101691 7.833644 4.943164 1.516446 2.592067 2.648538 0.000000 5.361658 5.356505 4.540235 4.609279 8.552292 7.221860 1.517205 2.626643 2.581224 2.530463 0.000000 2.730462 2.704560 4.177508 4.782851 6.345802 6.884092 2.616081 1.470321 2.584776 3.872411 3.066692 0.000000 5.283009 6.369363 1.354895 1.217196 5.523254 4.611225 2.653403 2.630771 1.473043 3.127903 3.863465 3.818522 0.000000 1.748605 1.752665 4.948779 5.837875 6.215074 7.272869 3.779696 2.490154 3.784734 4.826307 4.258109 1.331259 4.839671 0.000000 6.024237 7.889481 1.444977 2.666565 4.944376 2.620916 4.477171 4.287304 3.700037 4.239727 5.896001 5.559889 2.382863 6.239593 0.000000 6.223229 7.988769 2.457312 3.103718 3.685543 3.470570 5.456526 4.936735 4.380597 5.513764 6.844049 5.958480 3.088323 6.481547 1.519754 0.000000 6.140748 8.409291 2.308308 4.050187 5.480818 1.153817 5.051375 4.873385 4.644744 4.442883 6.526298 6.185306 3.555856 6.697624 1.467395 2.470611 0.000000 5.321869 7.107378 2.869800 3.768141 2.429600 4.030062 5.556020 4.674171 4.456835 5.823074 6.940233 5.435216 3.494243 5.712351 2.514810 1.394150 3.194313 0.000000 7.564402 9.186071 3.656127 3.646441 4.168454 4.304876 6.586908 6.181807 5.422574 6.638258 7.894943 7.175850 4.036875 7.748437 2.522303 1.394075 3.401301 2.425485 0.000000 6.042056 7.596675 4.209913 4.712727 1.388024 5.205882 6.746659 5.755029 5.532903 7.148898 8.054118 6.284210 4.637049 6.423208 3.789330 2.398293 4.455674 1.391170 2.781913 0.000000 8.078527 9.569214 4.787623 4.641519 3.649380 5.410527 7.627339 7.039870 6.350180 7.833245 8.902095 7.843056 5.074669 8.285551 3.801234 2.406810 4.601668 2.793206 1.394406 2.404142 0.000000 7.415223 8.846612 5.016813 5.101457 2.370539 5.804307 7.701026 6.860840 6.400719 8.060686 8.976036 7.453549 5.329013 7.701292 4.303627 2.783980 5.042166 2.424399 2.419446 1.393236 1.392639 0.000000 4.680077 5.855120 5.093816 5.755738 1.394237 6.554950 6.736625 5.389229 5.654841 7.446203 7.868047 5.357863 5.361787 5.072298 5.310039 4.307341 5.895920 2.954246 5.056716 2.414012 4.753226 3.569821 0.000000 4.510367 5.735341 6.068032 6.982332 2.365364 7.218653 7.462573 6.016152 6.570253 8.144301 8.555747 5.790404 6.447231 5.185507 6.360817 5.465699 6.727474 4.073228 6.283610 3.590886 5.968137 4.728280 1.392609 0.000000 4.380295 5.031829 4.661662 4.962200 2.446529 6.799080 5.869935 4.552888 4.695108 6.793430 6.853372 4.388079 4.601164 4.290522 5.145442 4.320765 5.983299 3.154426 5.121267 2.937261 4.991928 4.015677 1.394675 2.427263 0.000000 3.992653 4.720685 6.597971 7.477069 3.648039 8.043532 7.416983 5.911841 6.661528 8.241162 8.333338 5.361925 6.842683 4.534052 7.149910 6.436202 7.546562 5.074096 7.362713 4.777580 7.149897 5.954516 2.404225 1.393628 2.795057 0.000000 3.831646 3.831710 5.332100 5.644279 3.699367 7.661721 5.811957 4.412491 4.825772 6.906566 6.575799 3.804009 5.144378 3.469249 6.092921 5.497592 6.886310 4.369442 6.402298 4.308317 6.361870 5.409335 2.402312 2.788991 1.394374 2.411049 0.000000 3.621837 3.629460 6.276624 6.894038 4.171332 8.249952 6.640446 5.159452 5.872127 7.658170 7.382353 4.386423 6.271344 3.624839 7.037224 6.455195 7.622309 5.201409 7.419237 5.071213 7.323352 6.243344 2.780386 2.419430 2.423385 1.394651 1.394745 0.000000 2.741123 4.460335 2.463262 3.971294 5.608492 4.743879 2.191522 1.082083 2.208295 2.686132 3.513829 2.169717 2.773632 2.713527 3.798472 4.455748 4.137695 4.116706 5.794923 5.271606 6.665018 6.450021 4.987322 5.534824 4.411397 5.562088 4.439939 5.050631 0.000000 5.123379 5.186520 3.277965 2.567955 6.466054 6.560832 2.215955 2.240197 1.082707 3.521243 2.670061 2.751993 2.121849 4.011068 4.484069 4.966255 5.579239 5.005717 5.856083 5.904197 6.658472 6.680937 5.898384 6.858982 4.756728 6.859403 4.765349 5.910039 3.104728 0.000000 4.896865 6.620520 2.400662 3.948108 7.162323 3.874983 2.183415 2.724478 2.854945 1.089070 3.488324 4.128804 2.912926 4.924844 3.436436 4.750709 3.432666 5.074662 5.921492 6.441888 7.130705 7.359887 6.898226 7.587623 6.420835 7.825295 6.695610 7.410333 2.400991 3.884643 0.000000 6.195209 7.332215 3.454144 4.052993 8.464559 5.225108 2.155058 3.462301 3.079063 1.094442 2.807605 4.734969 3.338287 5.796817 4.420163 5.785228 4.694809 6.318026 6.750047 7.645418 8.015965 8.413834 8.183010 8.988233 7.491693 9.154361 7.689331 8.545495 3.658476 3.802991 1.771496 0.000000 5.152574 6.425180 4.021545 5.182853 8.565202 5.491845 2.140731 3.093683 3.528046 1.094046 2.735160 4.141130 4.173496 4.933528 5.175972 6.447881 5.175781 6.657725 7.623785 7.981924 8.807007 8.970466 8.091027 8.646252 7.476680 8.629465 7.452717 8.055921 3.139299 4.337011 1.768391 1.769482 0.000000 5.294038 5.263441 5.227357 5.600668 9.164726 7.618754 2.151554 3.071748 3.462283 2.810410 1.094332 3.309814 4.748901 4.277092 6.605565 7.602095 7.053963 7.617593 8.731762 8.755793 9.749442 9.763709 8.405804 8.949516 7.454812 8.620453 7.056210 7.693256 3.825518 3.657736 3.787222 3.219154 2.568562 0.000000 6.393751 6.423671 4.873234 4.656114 9.213902 7.468363 2.148065 3.505651 3.074749 2.738290 1.093803 4.105602 4.111646 5.332309 6.102789 7.150924 6.761408 7.441417 8.084629 8.584599 9.162915 9.390280 8.638967 9.422359 7.615770 9.284756 7.448229 8.342489 4.325261 3.090428 3.766630 2.568817 3.009922 1.770025 0.000000 5.410150 4.871142 4.964385 4.722991 8.456011 7.901574 2.186516 2.823435 2.703780 3.490084 1.090783 2.817307 4.099344 4.030381 6.329669 7.083537 7.118780 7.067558 8.088505 8.049264 8.973156 8.957166 7.676758 8.368526 6.538659 8.049810 6.130254 6.971684 3.863311 2.383420 4.344518 3.785639 3.765818 1.771844 1.766252 0.000000 3.698641 2.793207 4.823514 4.967735 6.980180 7.750589 2.904480 2.198525 2.817282 4.339883 2.863120 1.083987 4.181688 2.059168 6.204044 6.580600 6.976868 6.130118 7.697202 6.902442 8.334106 7.979925 5.967584 6.463493 4.832744 5.958249 4.136478 4.815256 3.116466 2.575115 4.790068 5.045410 4.624365 3.187614 3.846888 2.248239 0.000000 6.955973 8.646460 2.087652 2.477276 5.791427 3.131760 4.749993 4.860956 3.993102 4.427376 6.043141 6.183500 2.584450 7.010831 1.092432 2.158091 2.082361 3.398392 2.624303 4.538251 4.006556 4.793254 6.216180 7.342519 5.950713 8.130042 6.899981 7.938835 4.541115 4.669229 3.758060 4.334660 5.422580 6.827265 6.055559 6.503729 6.703605 0.000000 4.266716 6.230025 2.598811 3.946086 2.686075 3.922595 4.950674 3.914467 4.019147 5.243137 6.352362 4.622315 3.343306 4.783323 2.716773 2.156867 3.186189 1.082468 3.407262 2.153169 3.875671 3.405072 2.746390 3.660555 2.889016 4.483029 3.873661 4.576932 3.241630 4.670128 4.499078 5.891626 5.972047 6.921696 6.966563 6.506634 5.426259 3.743535 0.000000 8.328138 9.935258 3.971354 3.721897 5.251974 4.410124 6.821655 6.648574 5.737680 6.734097 8.077550 7.754501 4.278736 8.446352 2.720580 2.152349 3.542918 3.404868 1.083609 3.865316 2.157589 3.403153 6.115723 7.348681 6.095744 8.399426 7.331789 8.397529 6.316181 6.165660 6.052585 6.674802 7.743655 8.943216 8.124315 8.339192 8.226731 2.384949 4.299504 0.000000 9.153416 10.567463 5.729991 5.348042 4.514074 6.209863 8.542950 8.032023 7.243451 8.731192 9.773181 8.837938 5.934246 9.317232 4.671188 3.390435 5.445939 3.876707 2.150785 3.385662 1.083507 2.145509 5.670057 6.868262 5.907850 8.070437 7.275899 8.252739 7.699831 7.484178 8.050331 8.827649 9.730619 10.659594 9.963142 9.827389 9.274319 4.692852 4.959171 2.485983 0.000000 8.075178 9.363151 6.060530 6.044285 2.569953 6.806863 8.648674 7.738286 7.312313 9.081722 9.881784 8.201544 6.311325 8.361290 5.386518 3.866977 6.094701 3.397372 3.408387 2.143153 2.164003 1.083210 3.807801 4.837902 4.373442 6.085924 5.727841 6.466140 7.352957 7.510681 8.399050 9.455160 9.981187 10.670500 10.323642 9.790318 8.688585 5.858609 4.288035 4.309078 2.491297 0.000000 5.174312 6.653169 6.639672 7.699288 2.557412 7.314631 8.262951 6.841517 7.412655 8.809464 9.430395 6.716220 7.171982 6.073366 6.761036 5.805369 6.955237 4.432038 6.543115 3.837191 6.136354 4.863684 2.142780 1.083505 3.400670 2.165400 3.872320 3.409128 6.244144 7.782139 8.157899 9.654040 9.289260 9.797530 10.284513 9.314146 7.452365 7.763537 4.103470 7.613633 6.986860 4.872475 0.000000 4.968643 5.544567 4.185567 4.090515 2.707279 6.580531 5.545849 4.412560 4.199851 6.479883 6.522043 4.452804 3.933006 4.671555 4.599040 3.749577 5.642179 2.834199 4.425089 2.704262 4.352836 3.579245 2.156194 3.407443 1.082570 3.877616 2.156847 3.405907 4.388835 4.172326 6.143127 7.048206 7.279360 7.252627 7.166096 6.203541 4.785746 5.267668 2.829259 5.331013 5.230790 4.043488 4.290736 0.000000 4.345644 5.034730 7.494385 8.498987 4.508355 8.717596 8.196935 6.683673 7.565964 8.974832 9.076551 6.054286 7.807888 5.060869 8.052442 7.376549 8.324684 6.003533 8.319862 5.701129 8.089639 6.864351 3.385100 2.145088 3.879127 1.084084 3.396039 2.154336 6.291377 7.793816 8.554101 9.936008 9.265980 9.262986 10.068154 8.808161 6.666751 9.064222 5.369241 9.362390 9.000625 6.939195 2.490391 4.961682 0.000000 4.078378 3.434299 5.409487 5.421520 4.582637 8.081858 5.418422 4.133998 4.435519 6.672991 5.974653 3.347965 4.969575 3.228488 6.317330 5.870558 7.233725 4.918433 6.758409 4.991181 6.817802 6.007477 3.382814 3.872718 2.143311 3.395307 1.083761 2.153493 4.425203 4.168320 6.629187 7.400016 7.220686 6.489130 6.827595 5.393162 3.417135 7.016314 4.445012 7.598840 7.700651 6.373743 4.955998 2.474022 4.295104 0.000000 3.716531 3.015261 6.981156 7.566846 5.253745 9.050360 6.904947 5.457036 6.290147 7.997204 7.462809 4.435254 6.896544 3.515730 7.869793 7.402977 8.442539 6.191671 8.406351 6.134499 8.359792 7.305944 3.862976 3.400354 3.403152 2.153259 2.152890 1.082619 5.464061 6.253222 7.863258 8.912934 8.289992 7.667165 8.467962 6.976953 4.740320 8.753399 5.505020 9.356726 9.289080 7.526371 4.306548 4.299305 2.484637 2.482848 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7231,-.5575,1.783;4.6897,-.9135,-.3616;-1.2464,1.9465,.2792;-1.6335,2.2701,-1.9179;-2.1162,-3.0936,.0795;-3.0313,2.1635,3.0652;1.4883,3.247,-.3321;1.5818,1.7591,-.0696;.6162,2.2796,-1.1413;.8765,4.1147,.7507;2.5813,3.953,-1.1123;2.7377,.954,-.4909;-.8457,2.173,-.9951;3.2899,-.0304,.215;-2.6679,1.8023,.4949;-3.1729,.4371,.0578;-2.8528,2.0104,1.9356;-2.384,-.6882,.2921;-4.41,.3249,-.5749;-2.8358,-1.9285,-.147;-4.8596,-.9319,-.9782;-4.0722,-2.0625,-.775;-.731,-3.1086,-.0783;-.0281,-3.9793,.7508;-.0779,-2.3632,-1.0596;1.3498,-4.1113,.589;1.3028,-2.4967,-1.2009;2.0198,-3.372,-.3854;1.097,1.4392,.8434;.9191,2.1527,-2.173;.143,3.5824,1.3546;.3901,4.9882,.3055;1.6697,4.4727,1.4136;3.4172,4.1931,-.4481;2.1943,4.8911,-1.5206;2.9625,3.3578,-1.943;3.1897,1.1759,-1.4509;-3.2069,2.5931,-.032;-1.4254,-.596,.7865;-5.0079,1.2094,-.76;-5.8185,-1.0298,-1.4731;-4.3981,-3.0426,-1.1016;-.5645,-4.5434,1.5044;-.6346,-1.6906,-1.6998;1.8989,-4.7887,1.2331;1.8162,-1.9122,-1.9554;3.0922,-3.467,-.4998; 0.1815142 0.1396624 0.0938868 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= 746 RedAO= T EigKep= 1.15D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.50D-07 NBFU= 745 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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96029754606 -2050.96029754589 0.000000000170 -2050.96029755 2 2.043974171372e+03 -1.065958999591e+04 3.644054657707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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 4.4718 277.26 0.0412 0.000 108 109 0.68122 -2050.79596172 2 Singlet-A 4.8350 256.43 0.0044 0.000 108 110 0.68496 108 111 0.12408 3 Singlet-A 4.8916 253.47 0.1064 0.000 108 110 -0.12323 108 111 0.65439 4 Singlet-A 4.9589 250.02 0.0303 0.000 107 109 0.62054 107 110 -0.25494 107 112 0.13524 5 Singlet-A 5.0421 245.90 0.0242 0.000 104 111 0.10626 106 111 -0.14987 106 115 0.12436 107 109 0.13082 107 110 0.15163 108 111 0.12106 108 112 0.49859 108 113 -0.28248 108 114 0.10226 6 Singlet-A 5.0540 245.32 0.1505 0.000 107 109 0.29434 107 110 0.54568 107 112 -0.13940 107 114 0.13028 108 112 -0.15097 7 Singlet-A 5.1727 239.69 0.0411 0.000 107 110 0.16157 107 112 0.44352 107 113 0.41257 107 115 0.10859 108 113 0.21245 8 Singlet-A 5.2641 235.53 0.0099 0.000 104 109 -0.15572 104 111 -0.19472 105 109 0.44787 105 111 -0.16976 106 109 -0.37078 108 109 -0.10266 108 113 -0.13094 9 Singlet-A 5.2951 234.15 0.0004 0.000 107 111 -0.11425 107 112 -0.14346 107 113 -0.12747 108 112 0.39634 108 113 0.52106 10 Singlet-A 5.3702 230.87 0.0087 0.000 107 111 0.64871 107 112 -0.14141 108 113 0.14113 108 114 0.10503 PT57982S 2024-10-12T08:29:01.000 -101.57150 -101.57093 -19.19305 -19.17333 -19.13237 -14.33726 -10.32591 -10.29175 -10.28707 -10.24883 -10.24322 -10.23715 -10.20938 -10.20696 -10.20071 -10.20021 -10.19976 -10.18733 -10.18614 -10.18384 -10.18359 -10.17899 -10.17871 -10.17826 -10.17679 -10.17180 -10.16026 -10.15847 -9.48615 -9.48548 -7.25093 -7.25032 -7.24078 -7.24057 -7.24009 -7.23992 -1.13435 -1.08746 -1.04501 -0.93667 -0.92311 -0.89575 -0.88071 -0.86109 -0.84279 -0.81702 -0.77374 -0.77207 -0.75706 -0.75428 -0.73913 -0.72884 -0.69313 -0.67164 -0.64814 -0.63147 -0.61587 -0.60030 -0.59470 -0.58221 -0.56334 -0.55835 -0.54239 -0.51862 -0.50866 -0.50510 -0.49475 -0.49012 -0.48705 -0.48410 -0.47717 -0.46763 -0.45537 -0.44665 -0.44199 -0.43961 -0.43077 -0.42833 -0.41919 -0.41581 -0.41058 -0.40755 -0.40310 -0.39729 -0.39321 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0.24561 0.24568 0.24742 0.24825 0.25109 0.25590 0.25756 0.25924 0.26192 0.26464 0.26622 0.26941 0.27101 0.27215 0.27285 0.27640 0.27685 0.27989 0.28443 0.28602 0.28814 0.29069 0.29248 0.29546 0.29856 0.30105 0.30413 0.30761 0.31144 0.31481 0.31837 0.32119 0.32448 0.32794 0.33140 0.33281 0.33349 0.33643 0.33935 0.34433 0.34850 0.35076 0.35604 0.35928 0.36120 0.36215 0.36521 0.36966 0.37408 0.37550 0.38054 0.38256 0.38780 0.39297 0.39747 0.40005 0.40684 0.41297 0.41877 0.42121 0.43158 0.43852 0.44667 0.45136 0.45676 0.46478 0.46854 0.47512 0.48530 0.48838 0.49134 0.49600 0.49908 0.51063 0.51572 0.51862 0.52763 0.53266 0.53485 0.54167 0.54599 0.55638 0.56415 0.56540 0.56829 0.56949 0.58061 0.58100 0.58552 0.58895 0.59506 0.59733 0.60192 0.60455 0.60856 0.61842 0.61976 0.62436 0.63119 0.63414 0.64169 0.64757 0.65149 0.65632 0.65830 0.66603 0.66870 0.66956 0.67333 0.67791 0.68221 0.68363 0.69031 0.69349 0.69695 0.70092 0.70479 0.70925 0.71186 0.71339 0.71687 0.72000 0.72415 0.72703 0.72834 0.73492 0.74163 0.74266 0.75126 0.75194 0.75786 0.76084 0.76707 0.76814 0.77103 0.77386 0.78318 0.78380 0.79398 0.79444 0.80009 0.80769 0.81201 0.81463 0.81785 0.81867 0.82586 0.82607 0.83463 0.83704 0.84335 0.84752 0.85211 0.85752 0.85924 0.86433 0.87442 0.88418 0.88658 0.89346 0.89913 0.90530 0.91365 0.91787 0.91867 0.92623 0.92881 0.93063 0.94103 0.94824 0.95363 0.96149 0.96352 0.97044 0.97405 0.97978 0.98653 0.99075 0.99774 1.00529 1.01411 1.01578 1.01730 1.02781 1.03490 1.03716 1.04448 1.05125 1.05749 1.05890 1.07253 1.07768 1.07998 1.08686 1.09635 1.09939 1.10643 1.10769 1.11417 1.12512 1.13700 1.14035 1.14795 1.15235 1.15462 1.18114 1.18829 1.19268 1.20475 1.20930 1.22936 1.23746 1.24946 1.25165 1.26998 1.28519 1.29849 1.31238 1.31771 1.32390 1.33191 1.34182 1.34377 1.35977 1.36405 1.37411 1.37949 1.39616 1.39731 1.41167 1.42757 1.43729 1.45715 1.46402 1.47026 1.47838 1.48468 1.49233 1.50665 1.51091 1.51507 1.51834 1.51853 1.52869 1.53185 1.53989 1.55342 1.55717 1.56912 1.57329 1.57526 1.58183 1.58830 1.58874 1.59462 1.60487 1.61371 1.62108 1.62703 1.63099 1.64114 1.64876 1.65749 1.66164 1.66764 1.67416 1.67925 1.68179 1.69146 1.69675 1.70037 1.71281 1.72385 1.72665 1.73130 1.73788 1.73970 1.75078 1.75795 1.76450 1.76814 1.77691 1.79081 1.80282 1.80670 1.81480 1.82199 1.82469 1.82582 1.83908 1.85376 1.85937 1.86331 1.86980 1.88020 1.89419 1.90745 1.91383 1.92008 1.92069 1.93267 1.93984 1.94354 1.94904 1.95767 1.96493 1.97719 1.98136 1.98560 1.99619 2.00293 2.00633 2.01205 2.01702 2.02421 2.03158 2.03900 2.04687 2.05141 2.05616 2.06384 2.06840 2.08093 2.08552 2.09694 2.09776 2.10095 2.11401 2.12277 2.12490 2.14039 2.16740 2.18752 2.20139 2.21467 2.22218 2.23670 2.24308 2.25308 2.26290 2.27430 2.28925 2.30797 2.32038 2.33317 2.34305 2.34747 2.35710 2.35884 2.37611 2.39164 2.40070 2.41321 2.41620 2.42338 2.43939 2.45523 2.45915 2.48002 2.48577 2.49274 2.50510 2.51182 2.51845 2.53392 2.53559 2.55188 2.56807 2.57664 2.59986 2.61497 2.62293 2.63229 2.63585 2.64673 2.65585 2.66024 2.66682 2.67496 2.68342 2.69879 2.71401 2.72045 2.72677 2.73098 2.73426 2.74361 2.75119 2.76022 2.76807 2.76965 2.77971 2.78838 2.79100 2.79638 2.79876 2.81030 2.81457 2.81729 2.82669 2.83137 2.83382 2.85117 2.85823 2.86372 2.86700 2.86868 2.88179 2.88966 2.90279 2.91182 2.91866 2.92273 2.93228 2.94518 2.94816 2.95222 2.97063 2.99130 2.99342 3.00216 3.01329 3.02390 3.04206 3.05024 3.06731 3.07896 3.09824 3.10471 3.10878 3.11289 3.12560 3.14845 3.15705 3.15920 3.17706 3.18217 3.18985 3.20663 3.22067 3.22851 3.24649 3.26619 3.27056 3.31581 3.34609 3.36048 3.37123 3.38591 3.39577 3.40521 3.41205 3.45580 3.46818 3.53074 3.54767 3.55932 3.58203 3.59650 3.62434 3.64638 3.65502 3.69395 3.70119 3.71878 3.72563 3.79360 3.81298 3.83511 3.84479 3.86074 3.90052 3.96992 3.97618 4.00090 4.01292 4.02700 4.04200 4.08975 4.11077 4.14472 4.15919 4.16957 4.17972 4.18354 4.23610 4.24588 4.31622 4.33794 4.54042 4.56354 4.63089 4.84558 4.85414 5.12102 5.14039 5.15287 5.24850 5.42441 5.42730 5.65665 5.87385 5.89587 9.79767 9.83031 23.53595 23.59955 23.62897 23.77597 23.80022 23.87146 23.88999 23.94899 23.96345 23.96399 23.97329 23.98519 23.99876 24.01940 24.07183 24.07804 24.09079 24.10216 24.18173 24.19013 24.19788 24.35436 25.94045 25.98884 26.09571 26.14903 26.62853 26.70073 35.87384 49.92971 49.97802 50.02187 215.79583 215.83346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.114816 0.111969 0.145692 -0.275529 -0.025384 -0.335230 0.536925 0.467378 -0.258699 -0.530309 -0.511487 -1.769936 -0.382334 0.553056 0.519390 1.110761 -0.469195 0.645513 -0.532054 -1.178692 -0.274678 -0.204728 -0.598928 -0.273694 0.090053 -0.125018 0.289059 -0.253899 0.199382 0.208244 0.158139 0.166292 0.165849 0.171238 0.170455 0.156604 0.205904 0.252343 0.199721 0.165206 0.175475 0.170472 0.164184 0.178055 0.168095 0.165178 0.174347 -0.00000 1.9618 2.6553 -4.1347 5.2910 -171.7184 -171.9357 -197.6732 9.2332 6.2277 -8.5373 8.7241 8.5067 -17.2307 9.2332 6.2277 -8.5373 -71.6719 55.1587 -49.2255 48.6620 2.0490 -87.7810 80.5366 -50.4030 8.7966 -1.4992 -7674.8929 -6163.4571 -1752.5594 26.7025 280.1027 3.1229 -199.8750 161.5789 -152.9116 -2276.8341 -1764.0267 -1399.6684 -40.1583 83.1473 171.9599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-12T00:00:00.000 0 Electronic spectrum Cypermethrin CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9602975 RMSD=1.463e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.6168173209 -0.3689566247 2.0560259698 0 -4.7417933183 -0.4214960752 0.0373556683 0 1.7762175329 -1.5725436506 0.1741148292 0 2.0922952015 -1.6246727733 -2.0572874191 0 1.231393783 3.5134375738 0.3614962169 0 3.7308724332 -1.4809849793 2.8510278161 0 -0.537104953 -3.5307198663 -0.423910069 0 -1.0133486497 -2.1480467027 -0.0332220965 0 -0.0147938179 -2.3071430777 -1.186284961 0 0.3564242284 -4.2688061506 0.5540688052 0 -1.4461038493 -4.4550259029 -1.2121301473 0 -2.3692071709 -1.6654497136 -0.3342082083 0 1.3696881393 -1.8122670735 -1.0959271564 0 -3.1203898707 -0.9223382688 0.4755826217 0 3.1162347594 -1.057525893 0.3386381427 0 3.2023554655 0.4206721282 -0.0036572375 0 3.4442285209 -1.3055287373 1.7472415981 0 2.1548166292 1.266164003 0.3589165871 0 4.3186410245 0.9127413015 -0.6783568279 0 2.2236611607 2.610162293 0.0063777064 0 4.3831919833 2.2694748741 -0.9937517843 0 3.333690329 3.12256386 -0.6617437113 0 -0.1131629521 3.1570090615 0.2665010324 0 -0.9701749311 3.7410513567 1.195901254 0 -0.6021434375 2.3300902406 -0.7445485204 0 -2.3397438812 3.499224251 1.1064554127 0 -1.9735157239 2.0874510713 -0.8134225055 0 -2.8462316543 2.6729246329 0.1035843342 0 -0.5750137344 -1.7706772328 0.8813037172 0 -0.4074177847 -2.1977241834 -2.1893445541 0 0.9558290794 -3.5980051722 1.1679191877 0 1.0313069738 -4.9416991655 0.0159698016 0 -0.2650018717 -4.8763667989 1.2186254263 0 -2.1403825318 -4.9612673282 -0.5344432959 0 -0.8467030761 -5.2196972411 -1.7145260485 0 -2.0278451806 -3.932023599 -1.972296816 0 -2.80570726 -1.9364805557 -1.2886912515 0 3.8139227632 -1.6309495496 -0.2760364834 0 1.2915532443 0.8796203926 0.8853174255 0 5.1206513103 0.2420592301 -0.9632646617 0 5.2451701315 2.6616440082 -1.520234134 0 3.3595030159 4.1745543302 -0.9186339456 0 -0.5589833565 4.3777737152 1.9701685476 0 0.0730256226 1.8826737019 -1.4628266428 0 -3.008802155 3.9529995647 1.8287341967 0 -2.3572381008 1.4375636344 -1.5912022782 0 -3.9092625917 2.4765444672 0.0447294618 Gaussian 16 12-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6168,-.369,2.056;-4.7418,-.4215,.0374;1.7762,-1.5725,.1741;2.0923,-1.6247,-2.0573;1.2314,3.5134,.3615;3.7309,-1.481,2.851;-.5371,-3.5307,-.4239;-1.0133,-2.148,-.0332;-.0148,-2.3071,-1.1863;.3564,-4.2688,.5541;-1.4461,-4.455,-1.2121;-2.3692,-1.6655,-.3342;1.3697,-1.8123,-1.0959;-3.1204,-.9223,.4756;3.1162,-1.0575,.3386;3.2024,.4207,-.0037;3.4442,-1.3055,1.7472;2.1548,1.2662,.3589;4.3186,.9127,-.6784;2.2237,2.6102,.0064;4.3832,2.2695,-.9938;3.3337,3.1226,-.6617;-.1132,3.157,.2665;-.9702,3.7411,1.1959;-.6021,2.3301,-.7445;-2.3397,3.4992,1.1065;-1.9735,2.0875,-.8134;-2.8462,2.6729,.1036;-.575,-1.7707,.8813;-.4074,-2.1977,-2.1893;.9558,-3.598,1.1679;1.0313,-4.9417,.016;-.265,-4.8764,1.2186;-2.1404,-4.9613,-.5344;-.8467,-5.2197,-1.7145;-2.0278,-3.932,-1.9723;-2.8057,-1.9365,-1.2887;3.8139,-1.6309,-.276;1.2916,.8796,.8853;5.1207,.2421,-.9633;5.2452,2.6616,-1.5202;3.3595,4.1746,-.9186;-.559,4.3778,1.9702;.073,1.8827,-1.4628;-3.0088,3.953,1.8287;-2.3572,1.4376,-1.5912;-3.9093,2.4765,.0447; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1447 A 1279 A 1279 1867 1447 108 108 2920.6430131430 47 47 47 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 -0.0593512842 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.931435 0.000000 4.928384 6.620278 0.000000 6.377453 7.248443 2.254280 0.000000 5.723036 7.160149 5.118510 5.743853 0.000000 6.493212 8.990291 3.315859 5.176595 6.114689 0.000000 4.524603 5.249709 3.089263 3.635200 7.305108 5.756932 0.000000 3.178243 4.109411 2.855849 3.743766 6.103038 5.592093 1.513681 0.000000 4.586902 5.234261 2.366019 2.379965 6.150428 5.568882 1.533351 1.533616 0.000000 5.128827 6.407855 3.070832 4.101691 7.833644 4.943164 1.516446 2.592067 2.648538 0.000000 5.361658 5.356505 4.540235 4.609279 8.552292 7.221860 1.517205 2.626643 2.581224 2.530463 0.000000 2.730462 2.704560 4.177508 4.782851 6.345802 6.884092 2.616081 1.470321 2.584776 3.872411 3.066692 0.000000 5.283009 6.369363 1.354895 1.217196 5.523254 4.611225 2.653403 2.630771 1.473043 3.127903 3.863465 3.818522 0.000000 1.748605 1.752665 4.948779 5.837875 6.215074 7.272869 3.779696 2.490154 3.784734 4.826307 4.258109 1.331259 4.839671 0.000000 6.024237 7.889481 1.444977 2.666565 4.944376 2.620916 4.477171 4.287304 3.700037 4.239727 5.896001 5.559889 2.382863 6.239593 0.000000 6.223229 7.988769 2.457312 3.103718 3.685543 3.470570 5.456526 4.936735 4.380597 5.513764 6.844049 5.958480 3.088323 6.481547 1.519754 0.000000 6.140748 8.409291 2.308308 4.050187 5.480818 1.153817 5.051375 4.873385 4.644744 4.442883 6.526298 6.185306 3.555856 6.697624 1.467395 2.470611 0.000000 5.321869 7.107378 2.869800 3.768141 2.429600 4.030062 5.556020 4.674171 4.456835 5.823074 6.940233 5.435216 3.494243 5.712351 2.514810 1.394150 3.194313 0.000000 7.564402 9.186071 3.656127 3.646441 4.168454 4.304876 6.586908 6.181807 5.422574 6.638258 7.894943 7.175850 4.036875 7.748437 2.522303 1.394075 3.401301 2.425485 0.000000 6.042056 7.596675 4.209913 4.712727 1.388024 5.205882 6.746659 5.755029 5.532903 7.148898 8.054118 6.284210 4.637049 6.423208 3.789330 2.398293 4.455674 1.391170 2.781913 0.000000 8.078527 9.569214 4.787623 4.641519 3.649380 5.410527 7.627339 7.039870 6.350180 7.833245 8.902095 7.843056 5.074669 8.285551 3.801234 2.406810 4.601668 2.793206 1.394406 2.404142 0.000000 7.415223 8.846612 5.016813 5.101457 2.370539 5.804307 7.701026 6.860840 6.400719 8.060686 8.976036 7.453549 5.329013 7.701292 4.303627 2.783980 5.042166 2.424399 2.419446 1.393236 1.392639 0.000000 4.680077 5.855120 5.093816 5.755738 1.394237 6.554950 6.736625 5.389229 5.654841 7.446203 7.868047 5.357863 5.361787 5.072298 5.310039 4.307341 5.895920 2.954246 5.056716 2.414012 4.753226 3.569821 0.000000 4.510367 5.735341 6.068032 6.982332 2.365364 7.218653 7.462573 6.016152 6.570253 8.144301 8.555747 5.790404 6.447231 5.185507 6.360817 5.465699 6.727474 4.073228 6.283610 3.590886 5.968137 4.728280 1.392609 0.000000 4.380295 5.031829 4.661662 4.962200 2.446529 6.799080 5.869935 4.552888 4.695108 6.793430 6.853372 4.388079 4.601164 4.290522 5.145442 4.320765 5.983299 3.154426 5.121267 2.937261 4.991928 4.015677 1.394675 2.427263 0.000000 3.992653 4.720685 6.597971 7.477069 3.648039 8.043532 7.416983 5.911841 6.661528 8.241162 8.333338 5.361925 6.842683 4.534052 7.149910 6.436202 7.546562 5.074096 7.362713 4.777580 7.149897 5.954516 2.404225 1.393628 2.795057 0.000000 3.831646 3.831710 5.332100 5.644279 3.699367 7.661721 5.811957 4.412491 4.825772 6.906566 6.575799 3.804009 5.144378 3.469249 6.092921 5.497592 6.886310 4.369442 6.402298 4.308317 6.361870 5.409335 2.402312 2.788991 1.394374 2.411049 0.000000 3.621837 3.629460 6.276624 6.894038 4.171332 8.249952 6.640446 5.159452 5.872127 7.658170 7.382353 4.386423 6.271344 3.624839 7.037224 6.455195 7.622309 5.201409 7.419237 5.071213 7.323352 6.243344 2.780386 2.419430 2.423385 1.394651 1.394745 0.000000 2.741123 4.460335 2.463262 3.971294 5.608492 4.743879 2.191522 1.082083 2.208295 2.686132 3.513829 2.169717 2.773632 2.713527 3.798472 4.455748 4.137695 4.116706 5.794923 5.271606 6.665018 6.450021 4.987322 5.534824 4.411397 5.562088 4.439939 5.050631 0.000000 5.123379 5.186520 3.277965 2.567955 6.466054 6.560832 2.215955 2.240197 1.082707 3.521243 2.670061 2.751993 2.121849 4.011068 4.484069 4.966255 5.579239 5.005717 5.856083 5.904197 6.658472 6.680937 5.898384 6.858982 4.756728 6.859403 4.765349 5.910039 3.104728 0.000000 4.896865 6.620520 2.400662 3.948108 7.162323 3.874983 2.183415 2.724478 2.854945 1.089070 3.488324 4.128804 2.912926 4.924844 3.436436 4.750709 3.432666 5.074662 5.921492 6.441888 7.130705 7.359887 6.898226 7.587623 6.420835 7.825295 6.695610 7.410333 2.400991 3.884643 0.000000 6.195209 7.332215 3.454144 4.052993 8.464559 5.225108 2.155058 3.462301 3.079063 1.094442 2.807605 4.734969 3.338287 5.796817 4.420163 5.785228 4.694809 6.318026 6.750047 7.645418 8.015965 8.413834 8.183010 8.988233 7.491693 9.154361 7.689331 8.545495 3.658476 3.802991 1.771496 0.000000 5.152574 6.425180 4.021545 5.182853 8.565202 5.491845 2.140731 3.093683 3.528046 1.094046 2.735160 4.141130 4.173496 4.933528 5.175972 6.447881 5.175781 6.657725 7.623785 7.981924 8.807007 8.970466 8.091027 8.646252 7.476680 8.629465 7.452717 8.055921 3.139299 4.337011 1.768391 1.769482 0.000000 5.294038 5.263441 5.227357 5.600668 9.164726 7.618754 2.151554 3.071748 3.462283 2.810410 1.094332 3.309814 4.748901 4.277092 6.605565 7.602095 7.053963 7.617593 8.731762 8.755793 9.749442 9.763709 8.405804 8.949516 7.454812 8.620453 7.056210 7.693256 3.825518 3.657736 3.787222 3.219154 2.568562 0.000000 6.393751 6.423671 4.873234 4.656114 9.213902 7.468363 2.148065 3.505651 3.074749 2.738290 1.093803 4.105602 4.111646 5.332309 6.102789 7.150924 6.761408 7.441417 8.084629 8.584599 9.162915 9.390280 8.638967 9.422359 7.615770 9.284756 7.448229 8.342489 4.325261 3.090428 3.766630 2.568817 3.009922 1.770025 0.000000 5.410150 4.871142 4.964385 4.722991 8.456011 7.901574 2.186516 2.823435 2.703780 3.490084 1.090783 2.817307 4.099344 4.030381 6.329669 7.083537 7.118780 7.067558 8.088505 8.049264 8.973156 8.957166 7.676758 8.368526 6.538659 8.049810 6.130254 6.971684 3.863311 2.383420 4.344518 3.785639 3.765818 1.771844 1.766252 0.000000 3.698641 2.793207 4.823514 4.967735 6.980180 7.750589 2.904480 2.198525 2.817282 4.339883 2.863120 1.083987 4.181688 2.059168 6.204044 6.580600 6.976868 6.130118 7.697202 6.902442 8.334106 7.979925 5.967584 6.463493 4.832744 5.958249 4.136478 4.815256 3.116466 2.575115 4.790068 5.045410 4.624365 3.187614 3.846888 2.248239 0.000000 6.955973 8.646460 2.087652 2.477276 5.791427 3.131760 4.749993 4.860956 3.993102 4.427376 6.043141 6.183500 2.584450 7.010831 1.092432 2.158091 2.082361 3.398392 2.624303 4.538251 4.006556 4.793254 6.216180 7.342519 5.950713 8.130042 6.899981 7.938835 4.541115 4.669229 3.758060 4.334660 5.422580 6.827265 6.055559 6.503729 6.703605 0.000000 4.266716 6.230025 2.598811 3.946086 2.686075 3.922595 4.950674 3.914467 4.019147 5.243137 6.352362 4.622315 3.343306 4.783323 2.716773 2.156867 3.186189 1.082468 3.407262 2.153169 3.875671 3.405072 2.746390 3.660555 2.889016 4.483029 3.873661 4.576932 3.241630 4.670128 4.499078 5.891626 5.972047 6.921696 6.966563 6.506634 5.426259 3.743535 0.000000 8.328138 9.935258 3.971354 3.721897 5.251974 4.410124 6.821655 6.648574 5.737680 6.734097 8.077550 7.754501 4.278736 8.446352 2.720580 2.152349 3.542918 3.404868 1.083609 3.865316 2.157589 3.403153 6.115723 7.348681 6.095744 8.399426 7.331789 8.397529 6.316181 6.165660 6.052585 6.674802 7.743655 8.943216 8.124315 8.339192 8.226731 2.384949 4.299504 0.000000 9.153416 10.567463 5.729991 5.348042 4.514074 6.209863 8.542950 8.032023 7.243451 8.731192 9.773181 8.837938 5.934246 9.317232 4.671188 3.390435 5.445939 3.876707 2.150785 3.385662 1.083507 2.145509 5.670057 6.868262 5.907850 8.070437 7.275899 8.252739 7.699831 7.484178 8.050331 8.827649 9.730619 10.659594 9.963142 9.827389 9.274319 4.692852 4.959171 2.485983 0.000000 8.075178 9.363151 6.060530 6.044285 2.569953 6.806863 8.648674 7.738286 7.312313 9.081722 9.881784 8.201544 6.311325 8.361290 5.386518 3.866977 6.094701 3.397372 3.408387 2.143153 2.164003 1.083210 3.807801 4.837902 4.373442 6.085924 5.727841 6.466140 7.352957 7.510681 8.399050 9.455160 9.981187 10.670500 10.323642 9.790318 8.688585 5.858609 4.288035 4.309078 2.491297 0.000000 5.174312 6.653169 6.639672 7.699288 2.557412 7.314631 8.262951 6.841517 7.412655 8.809464 9.430395 6.716220 7.171982 6.073366 6.761036 5.805369 6.955237 4.432038 6.543115 3.837191 6.136354 4.863684 2.142780 1.083505 3.400670 2.165400 3.872320 3.409128 6.244144 7.782139 8.157899 9.654040 9.289260 9.797530 10.284513 9.314146 7.452365 7.763537 4.103470 7.613633 6.986860 4.872475 0.000000 4.968643 5.544567 4.185567 4.090515 2.707279 6.580531 5.545849 4.412560 4.199851 6.479883 6.522043 4.452804 3.933006 4.671555 4.599040 3.749577 5.642179 2.834199 4.425089 2.704262 4.352836 3.579245 2.156194 3.407443 1.082570 3.877616 2.156847 3.405907 4.388835 4.172326 6.143127 7.048206 7.279360 7.252627 7.166096 6.203541 4.785746 5.267668 2.829259 5.331013 5.230790 4.043488 4.290736 0.000000 4.345644 5.034730 7.494385 8.498987 4.508355 8.717596 8.196935 6.683673 7.565964 8.974832 9.076551 6.054286 7.807888 5.060869 8.052442 7.376549 8.324684 6.003533 8.319862 5.701129 8.089639 6.864351 3.385100 2.145088 3.879127 1.084084 3.396039 2.154336 6.291377 7.793816 8.554101 9.936008 9.265980 9.262986 10.068154 8.808161 6.666751 9.064222 5.369241 9.362390 9.000625 6.939195 2.490391 4.961682 0.000000 4.078378 3.434299 5.409487 5.421520 4.582637 8.081858 5.418422 4.133998 4.435519 6.672991 5.974653 3.347965 4.969575 3.228488 6.317330 5.870558 7.233725 4.918433 6.758409 4.991181 6.817802 6.007477 3.382814 3.872718 2.143311 3.395307 1.083761 2.153493 4.425203 4.168320 6.629187 7.400016 7.220686 6.489130 6.827595 5.393162 3.417135 7.016314 4.445012 7.598840 7.700651 6.373743 4.955998 2.474022 4.295104 0.000000 3.716531 3.015261 6.981156 7.566846 5.253745 9.050360 6.904947 5.457036 6.290147 7.997204 7.462809 4.435254 6.896544 3.515730 7.869793 7.402977 8.442539 6.191671 8.406351 6.134499 8.359792 7.305944 3.862976 3.400354 3.403152 2.153259 2.152890 1.082619 5.464061 6.253222 7.863258 8.912934 8.289992 7.667165 8.467962 6.976953 4.740320 8.753399 5.505020 9.356726 9.289080 7.526371 4.306548 4.299305 2.484637 2.482848 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7231,-.5575,1.783;4.6897,-.9135,-.3616;-1.2464,1.9465,.2792;-1.6335,2.2701,-1.9179;-2.1162,-3.0936,.0795;-3.0313,2.1635,3.0652;1.4883,3.247,-.3321;1.5818,1.7591,-.0696;.6162,2.2796,-1.1413;.8765,4.1147,.7507;2.5813,3.953,-1.1123;2.7377,.954,-.4909;-.8457,2.173,-.9951;3.2899,-.0304,.215;-2.6679,1.8023,.4949;-3.1729,.4371,.0578;-2.8528,2.0104,1.9356;-2.384,-.6882,.2921;-4.41,.3249,-.5749;-2.8358,-1.9285,-.147;-4.8596,-.9319,-.9782;-4.0722,-2.0625,-.775;-.731,-3.1086,-.0783;-.0281,-3.9793,.7508;-.0779,-2.3632,-1.0596;1.3498,-4.1113,.589;1.3028,-2.4967,-1.2009;2.0198,-3.372,-.3854;1.097,1.4392,.8434;.9191,2.1527,-2.173;.143,3.5824,1.3546;.3901,4.9882,.3055;1.6697,4.4727,1.4136;3.4172,4.1931,-.4481;2.1943,4.8911,-1.5206;2.9625,3.3578,-1.943;3.1897,1.1759,-1.4509;-3.2069,2.5931,-.032;-1.4254,-.596,.7865;-5.0079,1.2094,-.76;-5.8185,-1.0298,-1.4731;-4.3981,-3.0426,-1.1016;-.5645,-4.5434,1.5044;-.6346,-1.6906,-1.6998;1.8989,-4.7887,1.2331;1.8162,-1.9122,-1.9554;3.0922,-3.467,-.4998; 0.1815142 0.1396624 0.0938868 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= 1279 RedAO= T EigKep= 1.05D-06 NBF= 1279 NBsUse= 1275 1.00D-06 EigRej= 8.61D-07 NBFU= 1275 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= 1407 1407 1407 1407 1407 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96564777033 -2051.04835328715 -0.082705516817 -2051.04806479841 0.000288488744 -2051.04887500812 -0.000810209720 -2051.04891959605 -0.000044587930 -2051.04892426083 -0.000004664773 -2051.04892516235 -0.000000901526 -2051.04892523393 -0.000000071577 -2051.04892524898 -0.000000015049 -2051.04892524967 -0.000000000690 -2051.04892524985 -0.000000000180 -2051.04892524971 0.000000000145 -2051.04892525 12 2.043595719175e+03 -1.065971688168e+04 3.644471367969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 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. PT57298.800S 2024-10-12T12:32:56.000 -101.56929 -101.56880 -19.19191 -19.17256 -19.13048 -14.33505 -10.32233 -10.28929 -10.28471 -10.24655 -10.24119 -10.23537 -10.20823 -10.20512 -10.19906 -10.19843 -10.19802 -10.18535 -10.18452 -10.18201 -10.18169 -10.17740 -10.17726 -10.17655 -10.17509 -10.17023 -10.15904 -10.15732 -9.48393 -9.48329 -7.24795 -7.24738 -7.23901 -7.23876 -7.23832 -7.23814 -1.13020 -1.08409 -1.04103 -0.93276 -0.91914 -0.89357 -0.87833 -0.85902 -0.83972 -0.81444 -0.77161 -0.76992 -0.75514 -0.75251 -0.73757 -0.72707 -0.69247 -0.66975 -0.64597 -0.62954 -0.61423 -0.59827 -0.59301 -0.58036 -0.56173 -0.55649 -0.54057 -0.51712 -0.50713 -0.50324 -0.49326 -0.48844 -0.48545 -0.48224 -0.47563 -0.46590 -0.45390 -0.44545 -0.44043 -0.43863 -0.42935 -0.42692 -0.41831 -0.41487 -0.40969 -0.40662 -0.40211 -0.39621 -0.39212 -0.38481 -0.38376 -0.37845 -0.37476 -0.37122 -0.36548 -0.36344 -0.36017 -0.34978 -0.34896 -0.34249 -0.33954 -0.33578 -0.33228 -0.32950 -0.32060 -0.30818 -0.29032 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0.27809 0.28230 0.28400 0.28628 0.28993 0.29281 0.29479 0.29687 0.29977 0.30443 0.30525 0.30870 0.31333 0.31587 0.31861 0.31934 0.32420 0.32542 0.32728 0.32959 0.33301 0.33463 0.33612 0.34044 0.34117 0.34223 0.34802 0.34939 0.35226 0.35232 0.35554 0.36061 0.36236 0.36546 0.36703 0.36859 0.37133 0.37425 0.38060 0.38611 0.38924 0.39086 0.39276 0.39765 0.39996 0.40469 0.40563 0.40676 0.41348 0.41437 0.41662 0.41812 0.42152 0.42542 0.42800 0.43618 0.44292 0.44366 0.44455 0.44643 0.45078 0.45459 0.45767 0.45916 0.46589 0.46804 0.47098 0.47454 0.47860 0.48262 0.48530 0.48822 0.49069 0.49414 0.49874 0.50444 0.50631 0.50727 0.50923 0.51371 0.52062 0.52210 0.52438 0.52939 0.53041 0.53436 0.53938 0.54180 0.54423 0.54791 0.55255 0.55555 0.55633 0.55938 0.56029 0.56387 0.56739 0.56977 0.57214 0.57428 0.57466 0.57701 0.58061 0.58519 0.58868 0.59106 0.59300 0.59349 0.59809 0.60071 0.60233 0.60721 0.60880 0.61129 0.61459 0.61792 0.61881 0.62153 0.62356 0.62545 0.62816 0.63027 0.63555 0.63688 0.64175 0.64508 0.64520 0.64977 0.65427 0.65543 0.66215 0.66556 0.66937 0.67504 0.67701 0.68014 0.68112 0.68331 0.68688 0.68942 0.69099 0.69768 0.70079 0.70571 0.70924 0.71249 0.71638 0.71965 0.72157 0.72441 0.72673 0.73145 0.73265 0.74205 0.74489 0.74683 0.74986 0.75072 0.75630 0.75990 0.76154 0.76864 0.77059 0.78178 0.78378 0.78580 0.78963 0.79419 0.79522 0.79701 0.80170 0.80404 0.80887 0.81520 0.81745 0.82361 0.82482 0.82990 0.83075 0.83634 0.83928 0.84422 0.84611 0.84975 0.85345 0.86237 0.86868 0.87217 0.87871 0.88266 0.88702 0.89340 0.89650 0.90184 0.90628 0.91026 0.91373 0.92040 0.92293 0.93288 0.93456 0.93906 0.94313 0.94561 0.96068 0.96303 0.97128 0.97194 0.97572 0.97902 0.98209 0.98708 0.99166 1.00083 1.00603 1.00993 1.01351 1.01642 1.01980 1.02664 1.03549 1.04168 1.04859 1.05372 1.05686 1.06112 1.06466 1.06766 1.07301 1.08081 1.08485 1.08754 1.09120 1.09564 1.10045 1.10459 1.10913 1.11166 1.11388 1.12518 1.13199 1.13397 1.13841 1.14072 1.14435 1.14860 1.15205 1.15269 1.15808 1.16344 1.16880 1.17583 1.17625 1.18055 1.18567 1.18648 1.19134 1.19321 1.19512 1.19651 1.20208 1.20908 1.21047 1.21462 1.21912 1.22063 1.22482 1.22812 1.22946 1.23120 1.23577 1.23908 1.24189 1.24579 1.25080 1.25383 1.25516 1.25908 1.26570 1.26851 1.27092 1.27553 1.27871 1.28139 1.28707 1.28916 1.29374 1.29750 1.30005 1.30742 1.31373 1.31773 1.31989 1.32365 1.32629 1.32847 1.33070 1.33551 1.33969 1.34503 1.34836 1.35113 1.35290 1.36014 1.36470 1.36827 1.36940 1.37503 1.37612 1.38075 1.38352 1.38507 1.39138 1.39244 1.39470 1.39888 1.40448 1.40681 1.41014 1.41348 1.41530 1.41877 1.42078 1.42444 1.42567 1.43497 1.43939 1.44366 1.44543 1.44726 1.45440 1.45779 1.46119 1.46321 1.46646 1.47062 1.47530 1.48004 1.48451 1.48823 1.49231 1.49985 1.50553 1.51086 1.51696 1.51970 1.52335 1.52724 1.53154 1.53563 1.54085 1.54581 1.55406 1.56201 1.56877 1.57463 1.57695 1.58280 1.58498 1.58533 1.59202 1.60261 1.60781 1.60922 1.61889 1.62123 1.62593 1.63683 1.64150 1.64697 1.64897 1.65349 1.66074 1.66532 1.67234 1.67458 1.68103 1.68847 1.69822 1.70280 1.70681 1.71594 1.72136 1.72713 1.73383 1.74112 1.74672 1.75313 1.75844 1.76562 1.77392 1.78018 1.79038 1.79507 1.80369 1.80844 1.81329 1.82690 1.83058 1.83615 1.83824 1.84551 1.85118 1.85770 1.86719 1.86934 1.87058 1.88264 1.88393 1.88540 1.89802 1.90123 1.91967 1.93108 1.93449 1.93648 1.95190 1.96052 1.96905 1.97031 1.97735 1.97917 1.98936 2.00155 2.00467 2.00855 2.01944 2.03467 2.04126 2.04481 2.04803 2.05267 2.05873 2.06365 2.07202 2.07256 2.08151 2.08468 2.08857 2.09433 2.09720 2.10469 2.11466 2.11575 2.12308 2.13504 2.13754 2.14215 2.14803 2.15092 2.15789 2.17378 2.17391 2.18126 2.18675 2.19878 2.20794 2.21133 2.21600 2.23012 2.23276 2.24415 2.24935 2.26428 2.26644 2.28777 2.29038 2.29903 2.30123 2.30441 2.32245 2.32562 2.34459 2.35408 2.36426 2.36959 2.37742 2.38614 2.39449 2.39677 2.40445 2.42011 2.42126 2.42766 2.43172 2.43891 2.44363 2.44744 2.45884 2.45975 2.46169 2.47145 2.47787 2.48359 2.49731 2.50467 2.51481 2.52454 2.53144 2.54251 2.54631 2.56005 2.56606 2.59492 2.59949 2.62426 2.62835 2.64859 2.64983 2.65739 2.67157 2.67674 2.68623 2.70070 2.71454 2.73284 2.74258 2.75677 2.77103 2.77439 2.79256 2.79677 2.80413 2.81272 2.81602 2.82014 2.82462 2.82758 2.83349 2.83821 2.84582 2.84820 2.85325 2.86387 2.87459 2.87772 2.88080 2.89086 2.89284 2.90001 2.90416 2.90843 2.91363 2.91592 2.92011 2.92735 2.92948 2.93717 2.93998 2.94219 2.94712 2.95590 2.96156 2.96845 2.96938 2.97347 2.98216 2.98527 2.99437 3.00043 3.00526 3.00945 3.01548 3.01741 3.02354 3.03026 3.03614 3.04416 3.04706 3.05413 3.06352 3.06969 3.07197 3.07657 3.09296 3.09936 3.10473 3.10842 3.11121 3.11961 3.12638 3.13323 3.13771 3.14614 3.15059 3.15903 3.16672 3.17442 3.18753 3.19072 3.19253 3.20039 3.21276 3.21837 3.22276 3.22863 3.23029 3.24089 3.24525 3.24744 3.25439 3.25930 3.26696 3.26942 3.28065 3.28386 3.28746 3.28925 3.29940 3.30313 3.30987 3.31782 3.31832 3.31995 3.32981 3.33478 3.34087 3.35398 3.35978 3.36702 3.37494 3.38171 3.38434 3.39731 3.39981 3.40460 3.40647 3.41282 3.42051 3.42181 3.42660 3.43439 3.44469 3.45092 3.46670 3.47009 3.48053 3.48362 3.49210 3.49477 3.51535 3.52188 3.52962 3.53762 3.53824 3.54235 3.54878 3.55652 3.56399 3.57202 3.58012 3.58921 3.59792 3.60127 3.60739 3.61351 3.62264 3.62637 3.63464 3.63575 3.64572 3.65224 3.65609 3.66169 3.66651 3.67313 3.67995 3.68579 3.68838 3.69570 3.70143 3.71307 3.72723 3.73157 3.74347 3.75010 3.75390 3.76043 3.76596 3.77549 3.78475 3.78952 3.79643 3.80609 3.80798 3.81788 3.82230 3.83447 3.84713 3.84989 3.85540 3.86716 3.87845 3.89375 3.89561 3.90360 3.92750 3.93535 3.94175 3.95402 3.97627 3.98817 3.99999 4.00809 4.01467 4.02217 4.03908 4.04970 4.07194 4.07335 4.10586 4.12494 4.13802 4.16993 4.18362 4.18638 4.19172 4.19993 4.21699 4.21823 4.22866 4.23075 4.24115 4.24680 4.26730 4.27192 4.28071 4.28369 4.29629 4.30490 4.31550 4.32110 4.33669 4.33974 4.34227 4.34880 4.35107 4.35418 4.36260 4.36671 4.37238 4.37691 4.38127 4.38750 4.39048 4.40102 4.40205 4.41245 4.41818 4.41949 4.42736 4.43239 4.43998 4.45753 4.46451 4.46846 4.47144 4.47476 4.48811 4.49400 4.50287 4.51448 4.51801 4.52234 4.53266 4.54083 4.54633 4.55472 4.55909 4.57016 4.57115 4.57527 4.58446 4.59182 4.60269 4.61416 4.61758 4.63017 4.64134 4.64673 4.65741 4.66739 4.70293 4.70476 4.71499 4.74130 4.74522 4.75878 4.76385 4.77535 4.78762 4.80130 4.81839 4.83074 4.83615 4.85808 4.87251 4.88023 4.88856 4.91522 4.94503 4.96953 4.98493 4.99239 4.99847 5.02086 5.08622 5.09963 5.13077 5.15725 5.18165 5.19313 5.19873 5.21093 5.21844 5.23204 5.23899 5.25564 5.26004 5.27977 5.30010 5.30642 5.31686 5.32394 5.34811 5.35432 5.37911 5.40888 5.44525 5.46458 5.46536 5.47559 5.47937 5.52497 5.54060 5.56233 5.57065 5.57821 5.60213 5.63084 5.65397 5.65763 5.68187 5.71071 5.71828 5.74130 5.75849 5.78504 5.79200 5.79780 5.80760 5.81038 5.83182 5.85335 5.86927 5.87286 5.88340 5.90794 5.91463 5.94259 5.95209 5.95806 5.97413 5.98513 6.00463 6.01545 6.01952 6.02500 6.10577 6.14699 6.18552 6.21860 6.30145 6.33418 6.46842 6.53769 6.61521 6.64743 6.69530 6.76009 6.84773 6.91937 7.05052 7.06268 7.10094 7.10461 7.11480 7.11717 7.14153 7.14458 7.16142 7.18557 7.18644 7.19784 7.20909 7.22734 7.23763 7.24860 7.25390 7.26134 7.26546 7.28249 7.29708 7.30598 7.31279 7.32070 7.32688 7.33113 7.33714 7.35128 7.35994 7.36907 7.37083 7.38034 7.40431 7.42180 7.44369 7.44585 7.45459 7.46329 7.46569 7.47578 7.47910 7.48814 7.49473 7.51167 7.51695 7.54496 7.56690 7.56960 7.59150 7.60227 7.63121 7.63790 7.64462 7.65143 7.66056 7.69385 7.70090 7.70378 7.71351 7.72422 7.74719 7.77144 7.80962 7.83710 7.87130 7.87186 7.90445 7.91317 7.91735 7.94738 7.95719 7.96233 7.96517 7.97548 7.98423 7.98617 8.01193 8.02510 8.02977 8.05154 8.05974 8.10845 8.10957 8.12525 8.13187 8.17255 8.19712 8.22687 8.25771 8.26823 8.28473 8.29758 8.30594 8.31936 8.34792 8.37401 8.41598 8.46293 8.46744 8.49813 8.51836 8.58983 8.60410 8.61635 8.71214 8.71961 8.73769 8.86303 9.03934 9.38342 9.40174 10.06482 10.08874 10.19648 10.20181 10.88604 10.89551 11.17916 14.41816 14.45434 14.47454 14.48096 14.49002 14.49992 14.58650 14.61363 14.68417 14.80589 14.97692 15.07515 15.10053 15.11075 15.24345 23.99276 24.07996 24.09172 24.33911 24.45558 24.58383 24.62211 24.66182 24.75746 24.96967 24.97240 24.97859 24.99464 25.15399 25.25312 25.38451 25.39528 25.40763 25.41291 25.72437 25.80312 25.81028 26.21059 26.34643 26.64272 26.72868 27.90666 28.42422 37.00894 50.25109 50.28582 50.50135 216.08686 216.12592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.864944 -0.758676 -0.364195 -0.781444 -0.833929 -1.152300 0.314839 0.409915 -0.372396 -0.489651 -0.480696 0.152791 0.701313 0.564496 0.854768 1.054124 0.709038 -0.517759 -0.865645 0.595109 -0.072998 -0.557726 0.542585 -0.306701 -0.524033 -0.176274 0.358403 -0.263133 0.177115 0.154301 0.181743 0.159302 0.153331 0.159867 0.154116 0.167992 0.183336 0.182919 0.184046 0.164054 0.159941 0.165464 0.158956 0.175859 0.157978 0.128976 0.155821 -0.00000 1.9531 2.5058 -4.0550 5.1514 -171.7834 -171.2970 -197.2865 9.7573 6.3444 -8.4653 8.3389 8.8253 -17.1642 9.7573 6.3444 -8.4653 -68.7988 52.6135 -49.2297 47.1754 0.8966 -85.9078 80.3027 -50.4316 8.3652 -0.7868 -7673.1396 -6151.1607 -1750.2107 31.5830 278.9458 9.4327 -196.7577 162.9837 -152.2061 -2273.8760 -1760.8397 -1398.1933 -41.6175 82.8828 170.8775 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-12T00:00:00.000 0 Single Point Cypermethrin CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0489252 RMSD=4.239e-09 Dipole=-0.574622,-1.0469395,-1.6374648 Quadrupole=1.5528828,9.6215135,-11.1743963,6.8677278,-6.7274696,5.8568938 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.6168173209 -0.3689566247 2.0560259698 0 -4.7417933183 -0.4214960752 0.0373556683 0 1.7762175329 -1.5725436506 0.1741148292 0 2.0922952015 -1.6246727733 -2.0572874191 0 1.231393783 3.5134375738 0.3614962169 0 3.7308724332 -1.4809849793 2.8510278161 0 -0.537104953 -3.5307198663 -0.423910069 0 -1.0133486497 -2.1480467027 -0.0332220965 0 -0.0147938179 -2.3071430777 -1.186284961 0 0.3564242284 -4.2688061506 0.5540688052 0 -1.4461038493 -4.4550259029 -1.2121301473 0 -2.3692071709 -1.6654497136 -0.3342082083 0 1.3696881393 -1.8122670735 -1.0959271564 0 -3.1203898707 -0.9223382688 0.4755826217 0 3.1162347594 -1.057525893 0.3386381427 0 3.2023554655 0.4206721282 -0.0036572375 0 3.4442285209 -1.3055287373 1.7472415981 0 2.1548166292 1.266164003 0.3589165871 0 4.3186410245 0.9127413015 -0.6783568279 0 2.2236611607 2.610162293 0.0063777064 0 4.3831919833 2.2694748741 -0.9937517843 0 3.333690329 3.12256386 -0.6617437113 0 -0.1131629521 3.1570090615 0.2665010324 0 -0.9701749311 3.7410513567 1.195901254 0 -0.6021434375 2.3300902406 -0.7445485204 0 -2.3397438812 3.499224251 1.1064554127 0 -1.9735157239 2.0874510713 -0.8134225055 0 -2.8462316543 2.6729246329 0.1035843342 0 -0.5750137344 -1.7706772328 0.8813037172 0 -0.4074177847 -2.1977241834 -2.1893445541 0 0.9558290794 -3.5980051722 1.1679191877 0 1.0313069738 -4.9416991655 0.0159698016 0 -0.2650018717 -4.8763667989 1.2186254263 0 -2.1403825318 -4.9612673282 -0.5344432959 0 -0.8467030761 -5.2196972411 -1.7145260485 0 -2.0278451806 -3.932023599 -1.972296816 0 -2.80570726 -1.9364805557 -1.2886912515 0 3.8139227632 -1.6309495496 -0.2760364834 0 1.2915532443 0.8796203926 0.8853174255 0 5.1206513103 0.2420592301 -0.9632646617 0 5.2451701315 2.6616440082 -1.520234134 0 3.3595030159 4.1745543302 -0.9186339456 0 -0.5589833565 4.3777737152 1.9701685476 0 0.0730256226 1.8826737019 -1.4628266428 0 -3.008802155 3.9529995647 1.8287341967 0 -2.3572381008 1.4375636344 -1.5912022782 0 -3.9092625917 2.4765444672 0.0447294618