Gaussian 16 GINC-BELVIS18 VALENTIN Optimization Permethrin-cis/ CONF245 water EM64L-G16RevC.01 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 102 102 708 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C21H20Cl2O3)] C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 371.1288999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7456,1.7828,3.287;.1211,-.9095,2.7091;.534,2.5007,-.2475;-.2476,2.1456,-2.3205;1.6743,-2.5794,-.258;-2.9208,1.6248,-.7758;-2.262,1.6258,.5838;-1.7709,2.5437,-.5188;-4.2875,2.2588,-.8629;-2.7613,.4262,-1.68;-1.4471,.4859,1.0406;-.4344,2.3572,-1.1463;-.7847,.4585,2.1888;1.9057,2.3423,-.6339;2.4384,1.0189,-.1613;1.7703,-.1644,-.4733;3.6137,.9763,.5757;2.2827,-1.3766,-.0383;4.1269,-.2473,.9899;3.4694,-1.4252,.6879;.5795,-2.6659,-1.088;-.64,-3.0163,-.5296;.7108,-2.4731,-2.4563;-1.7425,-3.1854,-1.3569;-.4011,-2.6325,-3.2706;-1.6282,-2.9903,-2.7262;-2.803,2.1393,1.3714;-2.0015,3.5964,-.3735;-5.0655,1.5381,-.6056;-4.3836,3.1097,-.1875;-4.4851,2.6143,-1.8758;-2.9488,.7057,-2.7173;-1.7755,-.0347,-1.6437;-3.4894,-.3397,-1.4092;-1.3775,-.3976,.4163;2.0182,2.4499,-1.7131;2.4486,3.1585,-.1592;.8562,-.1361,-1.0521;4.1283,1.8949,.8279;5.0448,-.282,1.5618;3.8605,-2.379,1.019;-.7235,-3.1649,.5394;1.6702,-2.2066,-2.882;-2.694,-3.4654,-.9247;-.3036,-2.4836,-4.3379;-2.4896,-3.1189,-3.3677; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5084670/Gau-21034.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5084670/" chk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CONF24 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Permethrin-cis/ CONF245 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7209 1.7213 1.3289 1.4338 1.2076 1.3657 1.3766 1.5108 1.4942 1.5091 1.5099 1.5164 1.4737 1.0848 1.4883 1.0874 1.0913 1.0906 1.0915 1.0905 1.0888 1.0909 1.3259 1.084 1.5029 1.0904 1.0891 1.3942 1.3879 1.3861 1.0823 1.39 1.0827 1.3921 1.3824 1.082 1.0826 1.3862 1.3881 1.3887 1.0825 1.3874 1.0829 1.3878 1.0819 1.3893 1.082 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 120.193 120.4404 116.5252 119.5604 116.6481 120.6555 113.2444 121.3012 115.86 120.9642 113.757 114.6389 122.787 117.0735 121.4352 114.8431 111.6009 110.7702 111.8324 110.7536 107.8386 107.7457 107.7365 110.363 114.3126 109.7624 107.2092 107.5365 107.3922 124.099 119.1686 116.7311 124.3223 110.834 124.8059 114.0013 123.2391 122.7591 110.5873 110.7622 106.063 111.1961 110.2509 107.8186 120.4746 119.6156 119.9041 119.6641 120.1438 120.1921 119.8596 120.0084 120.1319 123.7164 115.6536 120.6204 120.622 119.9256 119.4503 119.3188 119.879 120.7982 118.2051 120.6877 121.0281 119.2865 120.0254 120.6852 119.1268 120.3674 120.5051 120.3524 119.4548 120.192 120.4972 119.3983 120.1025 119.7043 120.1913 120.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -3.0469 179.0978 -104.2412 19.5007 136.2259 8.3812 -172.7397 -114.1003 69.1004 143.1226 -3.695 0.9203 -145.8972 -142.8321 2.3564 1.3341 146.5226 -85.9401 34.3839 154.5669 -154.6419 -34.3179 85.8651 58.5956 178.9196 -60.8974 -158.5733 -37.644 83.0761 -87.2182 33.7111 154.4312 58.0682 178.9975 -60.2824 -2.1043 -141.4328 140.5789 1.2504 176.1134 -4.3205 105.6844 -74.7496 -36.6951 142.8709 -134.5153 47.6419 -61.8727 120.2846 78.6269 -99.2159 -2.0738 178.213 178.3505 -1.3627 53.2529 -127.6113 -70.2387 108.8971 170.2295 -10.6347 179.4597 -0.5529 0.3264 -179.6862 -178.5697 1.5076 0.5711 -179.3516 177.7489 -1.077 -2.2385 178.9356 -0.7339 179.8072 179.1887 -0.2702 -177.9992 1.2797 0.9173 -179.8038 -0.007 -179.2791 179.4544 0.1823 -176.3207 3.0697 0.4673 179.8577 176.8559 -2.8471 0.1476 -179.5554 -0.7514 179.583 179.8624 0.1967 -0.4858 -179.9797 179.2168 -0.2771 0.4204 -179.7581 -179.9164 -0.0949 0.2051 -179.6166 179.6954 -0.1262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 734 A 708 A 1130 734 2769.8973703580 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 708 RedAO= T EigKep= 1.05D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 7.98D-07 NBFU= 705 Berny optimization. local minimum Step number 57 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00259 0.00320 0.00553 0.00641 0.00860 0.01353 0.01678 0.01834 0.01895 0.02064 0.02129 0.02175 0.02198 0.02232 0.02239 0.02241 0.02244 0.02248 0.02256 0.02261 0.02268 0.02280 0.02292 0.02325 0.02446 0.02508 0.02606 0.02914 0.03150 0.03334 0.03696 0.04526 0.05230 0.05404 0.05693 0.05830 0.05860 0.05938 0.06771 0.08055 0.08408 0.09069 0.09657 0.11465 0.12297 0.13159 0.14823 0.15345 0.15599 0.15851 0.15905 0.15957 0.15993 0.15997 0.16001 0.16008 0.16018 0.16039 0.16092 0.16119 0.16192 0.16302 0.16726 0.18556 0.19919 0.20616 0.21256 0.21849 0.21988 0.22685 0.22733 0.22998 0.23427 0.23632 0.24145 0.24678 0.24864 0.25579 0.26789 0.27802 0.27953 0.28793 0.30391 0.31374 0.31798 0.32313 0.32664 0.33593 0.33904 0.34658 0.34683 0.34726 0.34731 0.34790 0.34872 0.34971 0.35133 0.35205 0.35379 0.35544 0.35579 0.35641 0.35680 0.35693 0.35751 0.35762 0.35786 0.35887 0.35971 0.36199 0.37382 0.41690 0.42952 0.43140 0.43420 0.45835 0.46730 0.47334 0.47522 0.47678 0.47726 0.48258 0.48563 0.49158 0.50777 0.54378 0.60014 0.67523 0.79272 0.98930 1.38727 -1.55504875e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.31075 3.31161 2.54360 2.76367 2.29809 2.62031 2.64235 2.89719 2.83750 2.86683 2.86691 2.90328 2.77628 2.04634 2.82316 2.05253 2.06802 2.06539 2.06861 2.06665 2.05678 2.06633 2.51544 2.04711 2.84712 2.05935 2.05616 2.64635 2.63501 2.62606 2.04197 2.64177 2.04857 2.64018 2.62543 2.04852 2.04746 2.62774 2.63083 2.63587 2.04605 2.63470 2.04729 2.63514 2.04807 2.63810 2.04843 2.04801 2.08145 2.09091 2.02112 2.08888 2.03578 2.10873 1.97939 2.12138 2.01561 2.08912 1.99096 2.01530 2.15061 2.05377 2.10532 1.99644 1.94543 1.92562 1.94909 1.92376 1.88988 1.88566 1.88813 1.91727 1.98241 1.91369 1.87718 1.88541 1.88510 2.20013 2.06231 2.02055 2.16341 1.93009 2.18951 1.98282 2.16970 2.13062 1.92138 1.90124 1.83446 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0.00002 -0.00004 -0.00003 -0.00001 -0.00000 -0.00003 -0.00005 0.00002 -0.00000 0.00001 0.00003 0.00000 0.00002 0.00008 0.00002 0.00002 -0.00004 -0.00001 -0.00006 0.00006 -0.00000 -0.00007 0.00003 -0.00001 0.00009 -0.00008 -0.00005 -0.00002 0.00001 0.00005 0.00011 -0.00005 0.00001 0.00003 -0.00003 -0.00000 -0.00006 0.00002 -0.00001 -0.00000 -0.00004 0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00007 0.00003 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00003 -0.00000 0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00003 -0.00000 -0.00003 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00007 0.00004 -0.00007 0.00004 0.00005 -0.00003 -0.00007 -0.00002 0.00004 -0.00001 -0.00000 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00009 0.00008 0.00002 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0.00001 0.00002 0.00008 0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00006 -0.00008 -0.00004 -0.00005 0.00001 0.00002 0.00002 0.00004 0.00004 -0.00006 -0.00001 -0.00011 0.00001 -0.00003 0.00006 0.00002 -0.00005 0.00001 0.00005 0.00011 -0.00005 -0.00004 -0.00002 0.00000 0.00006 0.00009 0.00000 0.00003 -0.00001 -0.00004 -0.00002 -0.00005 3.31077 3.31160 2.54359 2.76363 2.29811 2.62031 2.64237 2.89719 2.83750 2.86682 2.86693 2.90336 2.77631 2.04633 2.82315 2.05253 2.06801 2.06538 2.06862 2.06665 2.05676 2.06632 2.51543 2.04711 2.84716 2.05935 2.05616 2.64632 2.63504 2.62609 2.04198 2.64174 2.04857 2.64015 2.62545 2.04852 2.04746 2.62775 2.63082 2.63586 2.04606 2.63470 2.04729 2.63515 2.04807 2.63809 2.04843 2.04801 2.08146 2.09089 2.02110 2.08887 2.03577 2.10872 1.97941 2.12141 2.01554 2.08916 1.99090 2.01533 2.15067 2.05374 2.10525 1.99642 1.94547 1.92561 1.94909 1.92374 1.88991 1.88566 1.88813 1.91728 1.98237 1.91369 1.87719 1.88543 1.88511 2.20004 2.06238 2.02057 2.16340 1.93010 2.18951 1.98282 2.16971 2.13061 1.92143 1.90125 1.83444 1.95251 1.94077 1.90945 2.08756 2.10213 2.09349 2.08786 2.09589 2.09940 2.09022 2.09328 2.09969 2.15628 2.01815 2.10860 2.10511 2.09292 2.08508 2.08090 2.08271 2.11951 2.06095 2.10087 2.11956 2.07833 2.08591 2.11894 2.07661 2.08918 2.11737 2.09930 2.08571 2.09811 2.10022 2.08560 2.09736 2.09229 2.09579 2.09509 -0.06458 3.09557 -1.74240 0.40454 2.44925 0.05671 -3.10374 -1.94180 1.26331 2.52520 -0.06464 0.05406 -2.53579 -2.52413 0.03922 0.00272 2.56607 -1.49111 0.61169 2.71099 -2.69009 -0.58729 1.51201 1.02162 3.12442 -1.05947 -2.78816 -0.68509 1.42557 -1.53611 0.56697 2.67762 1.00896 3.11204 -1.06049 -0.04318 -2.44003 2.44997 0.05311 -2.73415 0.42984 2.34028 -0.77892 -0.14424 3.01974 -2.41975 0.74074 -1.14750 2.01299 1.26884 -1.85385 0.00582 -3.12451 3.12549 -0.00483 1.01121 -2.12961 -1.10538 2.03699 3.03700 -0.10381 -3.13332 -0.00147 0.00750 3.13935 -3.13304 0.00929 0.00934 -3.13152 3.10324 -0.01856 -0.02858 3.13280 -0.01549 3.13900 3.12537 -0.00332 -3.11080 0.01834 0.01250 -3.14154 0.00463 -3.12424 3.13338 0.00451 -3.07576 0.06734 0.00159 -3.13850 3.08324 -0.06545 0.00734 -3.14135 -0.00839 -3.13741 3.13166 0.00264 -0.00955 3.13580 3.13927 0.00143 0.00620 -3.12981 3.13513 -0.00088 0.00289 3.13891 3.14071 -0.00647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001532 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.150803e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.752 1.7524 1.346 1.4625 1.2161 1.3866 1.3983 1.5331 1.5015 1.5171 1.5171 1.5364 1.4691 1.0829 1.494 1.0862 1.0943 1.093 1.0947 1.0936 1.0884 1.0935 1.3311 1.0833 1.5066 1.0898 1.0881 1.4004 1.3944 1.3897 1.0806 1.398 1.0841 1.3971 1.3893 1.084 1.0835 1.3905 1.3922 1.3948 1.0827 1.3942 1.0834 1.3945 1.0838 1.396 1.084 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 119.2586 119.8005 115.8014 119.6838 116.6419 120.8211 113.4106 121.5459 115.4859 119.6979 114.0739 115.468 123.2211 117.6725 120.6258 114.3877 111.4648 110.33 111.6748 110.2236 108.282 108.0401 108.1817 109.8514 113.5839 109.6462 107.5546 108.0261 108.0084 126.0579 118.1615 115.7692 123.9545 110.5863 125.4498 113.6074 124.3144 122.0754 110.0869 108.9333 105.1066 111.8708 111.1992 109.4035 119.606 120.4452 119.9487 119.6256 120.084 120.2881 119.7599 119.9371 120.303 123.5476 115.63 120.8134 120.6146 119.9152 119.4662 119.2267 119.3304 121.439 118.0854 120.3702 121.4413 119.0799 119.5166 121.4035 118.9814 119.7023 121.315 120.281 119.5021 120.2129 120.3341 119.4959 120.1697 119.879 120.08 120.0402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -3.7077 177.3582 -99.8441 23.1648 140.3192 3.2407 -177.8408 -111.2471 72.3897 144.685 -3.7007 3.0986 -145.2871 -144.6149 2.2466 0.1633 147.0247 -85.4284 35.0518 155.3332 -154.1237 -33.6435 86.6379 58.5409 179.0211 -60.6975 -159.7483 -39.2504 81.6822 -88.0127 32.4852 153.4178 57.8102 178.3081 -60.7593 -2.4703 -139.8029 140.3746 3.042 -156.6402 24.6416 134.1038 -44.6144 -8.2492 173.0326 -138.6389 42.4464 -65.7423 115.343 72.7079 -106.2068 0.3356 -179.015 179.0807 -0.2699 57.9506 -122.0079 -63.319 116.7225 174.0208 -5.9377 -179.5266 -0.0875 0.4321 179.8713 -179.5073 0.5344 0.5343 -179.424 177.7983 -1.0664 -1.6397 179.4956 -0.8877 179.8523 179.0705 -0.1895 -178.2322 1.0554 0.7184 -179.9941 0.265 -179.007 179.5283 0.2563 -176.2308 3.8615 0.0915 -179.8163 176.6564 -3.7485 0.4173 -179.9876 -0.4779 -179.7607 179.4281 0.1453 -0.5441 179.6701 179.8675 0.0817 0.3518 -179.3301 179.6294 -0.0525 0.1661 179.8481 179.9505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0615578540 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7456,1.7828,3.287;.1211,-.9095,2.7091;.534,2.5007,-.2475;-.2476,2.1456,-2.3205;1.6743,-2.5794,-.258;-2.9208,1.6248,-.7758;-2.262,1.6258,.5838;-1.7709,2.5437,-.5188;-4.2875,2.2588,-.8629;-2.7613,.4262,-1.68;-1.4472,.4859,1.0406;-.4344,2.3572,-1.1463;-.7847,.4585,2.1888;1.9057,2.3423,-.6338;2.4384,1.0189,-.1612;1.7703,-.1644,-.4733;3.6137,.9763,.5757;2.2827,-1.3766,-.0383;4.1269,-.2473,.9899;3.4694,-1.4252,.6879;.5795,-2.6659,-1.088;-.6399,-3.0163,-.5296;.7108,-2.4731,-2.4563;-1.7425,-3.1854,-1.3569;-.4011,-2.6325,-3.2706;-1.6282,-2.9903,-2.7262;-2.803,2.1393,1.3714;-2.0015,3.5964,-.3735;-5.0655,1.5382,-.6056;-4.3836,3.1097,-.1875;-4.4851,2.6143,-1.8758;-2.9488,.7057,-2.7173;-1.7755,-.0347,-1.6437;-3.4894,-.3397,-1.4092;-1.3775,-.3976,.4163;2.0182,2.4499,-1.7131;2.4486,3.1585,-.1592;.8562,-.1361,-1.0521;4.1283,1.8949,.8279;5.0448,-.282,1.5618;3.8604,-2.379,1.019;-.7235,-3.1649,.5394;1.6702,-2.2066,-2.882;-2.6939,-3.4654,-.9247;-.3036,-2.4836,-4.3379;-2.4896,-3.1189,-3.3677; 0.000000 2.886844 0.000000 3.826978 4.532238 0.000000 5.641245 5.896254 2.243662 0.000000 6.119810 3.742233 5.206494 5.502095 0.000000 4.611214 5.274539 3.603019 3.130993 6.249683 0.000000 3.103460 4.077206 3.045287 3.572471 5.821185 1.510849 0.000000 4.014308 5.091542 2.321164 2.392655 6.179292 1.494250 1.516425 0.000000 5.476615 6.498695 4.866559 4.296238 7.701730 1.509059 2.568335 2.555922 0.000000 5.529459 5.418167 4.148984 3.112065 5.543461 1.509868 2.610205 2.610203 2.520989 0.000000 2.687136 2.681543 3.105329 3.935701 4.563525 2.601543 1.473708 2.602105 3.851459 3.021929 0.000000 4.481233 5.083690 1.328932 1.207578 5.441082 2.618426 2.620775 1.488252 3.864777 3.070523 3.051188 0.000000 1.720863 1.721280 3.441628 4.844371 4.611127 3.835632 2.474006 3.556915 4.982280 4.344597 1.325894 3.853642 0.000000 4.766105 4.993412 1.433837 2.742260 4.941489 4.881593 4.400604 3.683865 6.197931 5.152318 4.182243 2.395523 4.330601 0.000000 4.755234 4.162616 2.414515 3.625770 3.679838 5.428260 4.797586 4.491210 6.875092 5.449271 4.101930 3.318732 4.028051 1.502850 0.000000 4.925615 3.660938 2.946553 3.580541 2.426488 5.029891 4.536702 4.458285 6.536114 4.726582 3.614804 3.416435 3.742054 2.515510 1.394240 0.000000 5.196715 4.506224 3.533609 4.966398 4.135202 6.704310 5.911508 5.713934 8.132873 6.784683 5.105799 4.610777 4.713453 2.499306 1.387943 2.408278 0.000000 5.496400 3.526831 4.258535 4.900682 1.365708 6.052195 5.482269 5.659634 7.554025 5.602414 4.306346 4.748820 4.211489 3.785152 2.403735 1.386068 2.772192 0.000000 5.756732 4.409141 4.689573 5.985092 3.607154 7.502907 6.670197 6.697053 8.973063 7.418203 5.622328 5.670298 5.104885 3.778479 2.404105 2.775140 1.390044 2.394536 0.000000 5.900348 3.944942 4.990456 5.968020 2.334398 7.230537 6.493737 6.683545 8.726212 6.917844 5.286757 5.736766 4.888693 4.287983 2.785303 2.413481 2.408501 1.392135 1.382403 0.000000 6.378685 4.208629 5.234680 5.035233 1.376573 5.546144 5.411755 5.743546 6.927519 4.590447 4.309505 5.124709 4.728668 5.200715 4.229934 2.837877 5.024000 2.380143 4.769887 3.611763 0.000000 6.132614 3.937839 5.647500 5.477776 2.370695 5.177140 5.041749 5.673865 6.422002 4.204073 3.922035 5.412643 4.414163 5.933433 5.088675 3.734408 5.937713 3.386979 5.718323 4.571724 1.386186 0.000000 7.295210 5.428984 5.445021 4.719026 2.402539 5.727630 5.905975 5.922940 7.064899 4.589558 5.063674 5.134103 5.692816 5.285566 4.521710 3.222579 5.433099 3.085430 5.338583 4.312053 1.388104 2.414954 0.000000 6.873317 5.018426 6.224440 5.619782 3.639899 4.986370 5.213747 5.790120 6.029924 3.766391 4.394696 5.698702 5.173698 6.662350 6.048558 4.716642 7.052914 4.605665 6.970623 5.868824 2.394474 1.388743 2.781139 0.000000 7.913022 6.244824 6.030127 4.874027 3.658675 5.540505 6.037528 6.020090 6.695162 4.178001 5.422601 5.423123 6.285409 6.084596 5.573463 4.316432 6.628476 4.384960 6.659159 5.666402 2.393019 2.778044 1.387408 2.401480 0.000000 7.727885 6.077165 6.400725 5.333647 4.143348 5.174337 5.715379 5.959695 6.172215 3.748408 5.128857 5.702335 6.063237 6.730746 6.260187 4.960989 7.356276 5.012385 7.379384 6.331775 2.768193 2.408835 2.410712 1.387824 1.389312 0.000000 2.833656 4.431187 3.726527 4.490000 6.705795 2.211166 1.084814 2.191302 2.685158 3.499691 2.163706 3.463678 2.750769 5.121920 5.574666 5.442954 6.569681 6.341422 7.339344 7.246881 6.370254 5.905339 6.947890 6.076248 7.077252 6.669587 0.000000 4.273793 5.857495 2.764925 2.995257 7.187806 2.212265 2.206221 1.087358 2.693403 3.512031 3.461427 2.142134 4.229834 4.111701 5.138153 5.327271 6.268662 6.572429 7.361381 7.501577 6.810855 6.753157 6.966569 6.857545 7.053570 7.004174 2.410394 0.000000 5.820122 6.624138 5.692850 5.149913 7.905669 2.153160 3.046654 3.445736 1.091270 2.774925 4.112115 4.733987 5.224870 7.017445 7.534944 7.045906 8.777265 7.925498 9.499178 9.126878 7.054951 6.350916 7.271940 5.823958 6.800923 6.067809 3.064116 3.698428 0.000000 5.202701 6.696041 4.955529 4.752438 8.310782 2.165831 2.701548 2.693793 1.090615 3.472869 4.124951 4.133091 5.062365 6.351643 7.135272 6.976585 8.312151 8.036734 9.224185 9.110580 7.668165 7.187474 7.891045 6.926104 7.637952 7.158690 2.422835 2.438472 1.763375 0.000000 6.428814 7.392919 5.277784 4.286439 8.217630 2.153112 3.459617 3.035326 1.091479 2.792412 4.718478 4.123914 5.904298 6.515986 7.308858 6.987021 8.618808 8.068859 9.516720 9.282486 7.358720 6.949868 7.294925 6.436384 6.793575 6.347907 3.687713 3.064285 1.763030 1.762397 0.000000 6.485828 6.440399 4.631520 3.086563 6.181650 2.148212 3.495055 3.098214 2.764586 1.090519 4.052733 3.393750 5.367857 5.530343 5.971007 5.297421 7.347359 6.235492 8.044708 7.571624 5.145000 4.895927 4.854441 4.294922 4.235581 3.924835 4.335210 3.840149 3.103659 3.773302 2.590565 0.000000 5.355013 4.827977 3.702802 2.746959 4.505206 2.195191 2.820556 2.813083 3.489941 1.088801 2.753937 2.786916 3.989111 4.496746 4.589607 3.736258 5.915385 4.565859 6.466831 5.905868 3.574655 3.379479 3.576039 3.163905 3.359202 3.151053 3.856567 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0.1916563 0.1714215 0.1458563 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= 731 730 731 731 731 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 708 RedAO= T EigKep= 1.24D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.67D-07 NBFU= 704 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= 733 733 733 733 733 MxSgAt= 46 MxSgA2= 46. 1 -9.83818409e-01 3.78151862e-01 2.12787510e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000569514 0.011569934 0.009739665 0.007583102 -0.011782917 0.003601330 -0.000699848 0.002845874 0.009948429 0.003222095 -0.003641384 -0.015562387 0.004203483 -0.010967561 0.005853004 -0.004449116 -0.001790962 -0.004182184 -0.001658388 -0.003303327 0.008432525 0.002039058 0.007777548 -0.003156216 -0.003630265 0.002192717 0.000200956 0.001037323 -0.003862692 -0.002340135 -0.002714942 -0.002262639 -0.003177849 -0.008876373 0.003177389 0.005076770 -0.003650234 -0.000453285 -0.006517268 0.012491664 0.001517490 -0.003011481 -0.000422881 0.001585546 -0.000741000 -0.005095090 0.000910268 -0.003603850 0.002809512 0.004256252 0.001738698 0.004975332 0.006740576 0.000980724 0.004309376 -0.000207652 0.002480324 0.002356034 -0.003935774 0.002179468 -0.007223136 0.000090727 -0.004923733 -0.001100584 -0.001448913 0.004949622 0.004179004 0.000550814 -0.002904622 -0.004370961 -0.001026377 0.001773269 0.000314525 0.000584859 -0.005000183 -0.003849259 -0.000472087 -0.002687684 0.000413125 -0.000147924 0.000269434 0.001114508 -0.000273578 -0.000332878 -0.001214236 -0.001946390 0.000561803 0.000309587 0.001298195 0.001250347 0.000071362 0.000410855 -0.002258262 -0.000234527 0.001203406 -0.001810160 0.001422921 0.000827767 0.000089261 -0.001557686 -0.001416651 0.000906005 0.000531173 0.000096354 0.000166957 -0.002820336 -0.000485643 -0.000833213 -0.000894388 0.000501027 0.000808842 -0.000074985 0.000123129 0.001056151 0.000351992 0.001059496 0.000158196 0.001294934 -0.000026198 0.000823825 -0.000858181 -0.001172452 -0.000304610 0.001312471 0.000620071 0.000653392 0.000945277 0.000534722 0.001275418 -0.001335556 -0.000184698 0.000645216 0.000129064 0.000276654 -0.001471931 -0.001255465 0.000057436 -0.000799985 0.015562387 0.003842723 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1958.69899593055 -1958.69900239069 -0.000006460140 -1958.69900238765 0.000000003038 -1958.69900246531 -0.000000077655 -1958.69900246825 -0.000000002940 -1958.69900246870 -0.000000000451 -1958.69900246879 -0.000000000092 -1958.69900246903 -0.000000000242 -1958.69900246878 0.000000000254 -1958.69900246900 -0.000000000217 -1958.69900247 10 1.952066123909e+03 -1.008961101500e+04 3.436723643397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT814256.100S 2023-05-13T20:31:21.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.436872 0.325596 0.143307 -0.283012 -0.069057 0.148928 -0.286836 0.167541 -0.168951 -0.949036 -0.284008 -0.599736 -0.565145 -0.281595 0.333572 0.115565 -0.317866 -0.330344 -0.178354 -0.200570 -0.133895 -0.053213 0.015379 -0.314699 -0.198502 -0.071374 0.194408 0.222074 0.164941 0.156005 0.164006 0.170488 0.163725 0.170910 0.241320 0.213647 0.197243 0.207599 0.155365 0.165943 0.161757 0.182167 0.173405 0.165423 0.167222 0.161786 -0.00000 -101.57197 -101.56877 -19.17887 -19.17004 -19.12833 -10.32015 -10.28483 -10.24520 -10.23984 -10.23227 -10.19973 -10.19821 -10.19641 -10.19553 -10.19246 -10.18070 -10.18056 -10.17999 -10.17983 -10.17888 -10.17673 -10.17658 -10.17588 -10.17410 -10.15746 -10.15614 -9.48638 -9.48348 -7.25111 -7.24831 -7.24111 -7.24084 -7.23809 -7.23786 -1.11835 -1.08406 -1.03477 -0.92124 -0.88996 -0.87281 -0.85958 -0.84169 -0.79226 -0.77149 -0.76534 -0.75695 -0.74462 -0.73417 -0.71225 -0.69047 -0.65509 -0.64050 -0.62116 -0.61054 -0.59245 -0.58427 -0.56133 -0.55344 -0.54597 -0.51769 -0.51523 -0.50061 -0.49849 -0.49015 -0.48379 -0.47804 -0.47671 -0.46306 -0.45415 -0.44633 -0.44276 -0.43446 -0.43017 -0.42941 -0.42015 -0.41416 -0.40924 -0.40585 -0.40244 -0.38930 -0.38461 -0.37959 -0.37517 -0.37196 -0.37010 -0.36741 -0.35614 -0.35295 -0.35030 -0.34267 -0.33750 -0.33339 -0.32625 -0.31988 -0.31685 -0.29933 -0.29091 -0.26589 -0.26118 -0.25817 -0.24174 -0.23512 -0.03461 -0.02484 -0.02214 -0.01761 -0.01561 -0.01041 -0.00647 0.00596 0.01444 0.01605 0.02106 0.02370 0.02988 0.03314 0.03743 0.03797 0.04041 0.04728 0.05037 0.05366 0.05576 0.05832 0.06318 0.06566 0.07034 0.07330 0.07683 0.07984 0.08410 0.08628 0.09091 0.09219 0.09886 0.10062 0.10488 0.10726 0.11039 0.11240 0.11544 0.11795 0.11990 0.12281 0.12517 0.12908 0.13147 0.13317 0.13383 0.13576 0.14053 0.14090 0.14744 0.14893 0.15131 0.15381 0.15621 0.15696 0.16148 0.16436 0.16874 0.17026 0.17277 0.17554 0.17766 0.17906 0.18179 0.18503 0.18623 0.19010 0.19270 0.19711 0.19928 0.19996 0.20458 0.20545 0.20848 0.20945 0.21205 0.21298 0.21357 0.21862 0.22075 0.22191 0.22507 0.22599 0.22788 0.23180 0.23374 0.23731 0.23763 0.23975 0.24275 0.24464 0.24758 0.25145 0.25514 0.25604 0.25680 0.25869 0.26078 0.26553 0.26705 0.26967 0.27138 0.27434 0.27663 0.27729 0.28393 0.28432 0.28910 0.29040 0.29267 0.29538 0.29764 0.29850 0.30161 0.30652 0.31001 0.31424 0.31436 0.32000 0.32445 0.32586 0.32794 0.33217 0.33442 0.34100 0.34211 0.34389 0.34827 0.35317 0.35582 0.35877 0.36587 0.36740 0.37114 0.37364 0.37912 0.38618 0.38926 0.39642 0.39995 0.40067 0.40408 0.40752 0.41047 0.43007 0.43399 0.43751 0.44856 0.45108 0.45570 0.46632 0.46725 0.47831 0.48242 0.48726 0.49411 0.50570 0.51014 0.51769 0.52631 0.53034 0.53780 0.53860 0.54223 0.54625 0.54804 0.55359 0.56088 0.56284 0.56929 0.57038 0.57715 0.58337 0.58471 0.59407 0.59623 0.59956 0.61188 0.61291 0.61641 0.62408 0.62663 0.62811 0.63302 0.64191 0.64654 0.64791 0.65977 0.66006 0.66491 0.66742 0.67214 0.67505 0.67846 0.68464 0.68945 0.69036 0.69628 0.69889 0.70235 0.70720 0.70823 0.71240 0.71689 0.71782 0.72058 0.72104 0.73191 0.73433 0.73542 0.73922 0.74680 0.74813 0.75690 0.76132 0.76347 0.76916 0.77803 0.77951 0.78536 0.78871 0.79092 0.79874 0.80274 0.80929 0.81247 0.81740 0.82819 0.83149 0.83866 0.84491 0.85020 0.85495 0.85723 0.86035 0.86681 0.86885 0.87352 0.88292 0.88561 0.89291 0.89514 0.90538 0.90889 0.91903 0.93068 0.93660 0.94432 0.94794 0.95386 0.96129 0.96460 0.96680 0.97414 0.98688 0.99495 0.99956 1.00595 1.01080 1.01820 1.02320 1.02613 1.03619 1.04425 1.05058 1.05232 1.05545 1.06783 1.06919 1.07748 1.08403 1.09078 1.09607 1.10427 1.11052 1.12184 1.12645 1.14008 1.14894 1.15237 1.16060 1.16766 1.17305 1.18604 1.20111 1.20853 1.21493 1.23074 1.24252 1.25415 1.26050 1.28529 1.29415 1.29941 1.30839 1.32245 1.33617 1.34264 1.35093 1.35665 1.37456 1.39758 1.40040 1.40836 1.42470 1.43650 1.44534 1.46069 1.46707 1.47701 1.48047 1.49193 1.50188 1.50704 1.51364 1.51946 1.52684 1.52855 1.53239 1.53674 1.54797 1.55558 1.56630 1.57193 1.57637 1.58006 1.59166 1.60079 1.60655 1.61086 1.61718 1.61845 1.62638 1.63758 1.64420 1.65641 1.66200 1.66690 1.67372 1.67938 1.68428 1.69118 1.70243 1.70574 1.70987 1.71734 1.71934 1.73363 1.73412 1.74348 1.75652 1.76292 1.76589 1.77218 1.77986 1.78685 1.79236 1.80170 1.80409 1.81423 1.82200 1.82755 1.83807 1.84336 1.84815 1.85910 1.87747 1.88557 1.89508 1.90745 1.90955 1.91224 1.92296 1.93064 1.93506 1.94046 1.94439 1.95025 1.96550 1.96819 1.97130 1.97500 1.97876 1.99352 1.99552 2.00446 2.00886 2.03030 2.03393 2.03476 2.04147 2.05187 2.05379 2.06612 2.06773 2.07846 2.10124 2.10445 2.11799 2.12924 2.13692 2.15001 2.17338 2.18403 2.19420 2.19935 2.20188 2.20827 2.23439 2.26005 2.26659 2.27331 2.28118 2.28758 2.31482 2.32535 2.33499 2.33804 2.34304 2.35046 2.37331 2.39653 2.40835 2.41365 2.41815 2.43100 2.43948 2.44340 2.45704 2.46392 2.48251 2.49008 2.49722 2.50616 2.51488 2.52536 2.53508 2.54530 2.54581 2.56015 2.56723 2.58412 2.61444 2.63078 2.63262 2.64678 2.65141 2.66651 2.67722 2.68649 2.69533 2.70608 2.71522 2.72758 2.73798 2.74692 2.75177 2.75710 2.76164 2.77189 2.77684 2.77856 2.78666 2.79400 2.80030 2.80424 2.81287 2.82143 2.82348 2.82534 2.83246 2.84346 2.84737 2.85710 2.86071 2.86758 2.87742 2.88867 2.89829 2.90054 2.91171 2.91978 2.92296 2.92913 2.94335 2.94752 2.95338 2.96836 2.98492 2.99531 3.00301 3.01565 3.02571 3.05567 3.07481 3.07974 3.08871 3.11282 3.12089 3.13079 3.13294 3.14135 3.14345 3.16612 3.18850 3.21197 3.21995 3.23012 3.23834 3.25931 3.27324 3.32032 3.33695 3.34931 3.37465 3.38086 3.38870 3.40421 3.42651 3.43906 3.45582 3.53499 3.54356 3.55972 3.56567 3.60964 3.62006 3.62762 3.66718 3.67179 3.69168 3.72030 3.74483 3.80338 3.83096 3.84711 3.85801 3.86879 3.87923 3.99161 3.99579 4.02529 4.04088 4.04840 4.11053 4.12132 4.14622 4.15505 4.15911 4.18863 4.19926 4.26537 4.31865 4.34481 4.54068 4.58030 4.83995 4.86002 5.13334 5.15467 5.16103 5.25327 5.37175 5.44627 5.61877 5.88062 5.90105 9.77790 9.84260 23.54928 23.62916 23.64835 23.81441 23.84056 23.86165 23.90825 23.94940 23.95967 23.96604 23.97990 23.98359 24.00147 24.02612 24.07967 24.08310 24.09791 24.10240 24.19089 24.19663 24.19754 25.84522 26.02301 26.03361 26.24103 26.56914 26.63749 49.93503 49.99045 50.02642 215.77296 215.84694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.554561 0.511310 0.092401 -0.271743 -0.098042 0.173767 -0.356568 0.049312 -0.172156 -0.893119 0.261460 -0.507846 -1.262129 -0.350359 0.414968 -0.012510 -0.357889 -0.219148 -0.191161 -0.135449 -0.227036 0.122012 -0.086888 -0.341301 -0.208002 -0.068255 0.191492 0.225630 0.163901 0.156823 0.169374 0.170592 0.159147 0.172912 0.197193 0.213974 0.199326 0.209415 0.159620 0.168971 0.164337 0.180351 0.174454 0.169778 0.169269 0.163247 -0.00000 -1.00610679e+00 3.11813395e-01 7.59735060e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5573 0.7926 1.9311 3.3010 -156.0637 -160.7011 -170.7151 -9.1636 4.2349 -12.5153 6.4296 1.7922 -8.2218 -9.1636 4.2349 -12.5153 -65.6062 11.9120 7.9561 8.1739 -35.9346 19.4963 1.7571 -27.4747 28.5375 20.6249 -5004.8106 -4110.4658 -2787.8946 -83.7358 -82.8778 -106.4700 10.9972 14.2230 -112.5149 -1515.0197 -1339.5917 -1171.0249 45.5846 96.6184 -17.8335 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1958.6990025 1.664E-9 7.091E-6 12.0417589,-0.7388396,-11.3029193,3.4344857,4.0065078,3.0665392 C01 [X(C21H20Cl2O3)] -0.6946664 0.9000313 -0.6277404 0.000000577 0.000008298 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6127,1.1657,3.6857;.033,-1.0691,2.7387;.5947,2.5795,-.3772;-.2219,1.9367,-2.387;1.6951,-2.5478,-.2555;-2.8951,1.5872,-.7787;-2.1854,1.6388,.5792;-1.7303,2.517,-.5964;-4.2716,2.2229,-.8289;-2.7719,.3473,-1.6442;-1.3278,.5388,1.0407;-.3997,2.298,-1.2395;-1.0252,.2592,2.3064;1.9815,2.3735,-.7936;2.4994,1.0708,-.2415;1.839,-.1241,-.5532;3.6287,1.0491,.5762;2.3105,-1.3247,-.0362;4.103,-.1688,1.0722;3.4488,-1.3574,.7732;.5753,-2.6226,-1.0895;-.6545,-2.9141,-.5096;.7136,-2.4841,-2.4678;-1.7708,-3.0722,-1.3308;-.4111,-2.6337,-3.278;-1.6529,-2.9291,-2.7129;-2.7084,2.1797,1.3581;-1.9436,3.575,-.4748;-5.0334,1.5061,-.5072;-4.3339,3.1024,-.1831;-4.5082,2.5328,-1.8518;-3.0118,.5936,-2.6823;-1.7772,-.0944,-1.6331;-3.4823,-.411,-1.3035;-.8751,-.1038,.2952;2.0319,2.4018,-1.8818;2.5292,3.2198,-.3841;.9624,-.1096,-1.1849;4.1343,1.9752,.825;4.9821,-.1888,1.7062;3.7955,-2.3069,1.1634;-.7271,-3.012,.5663;1.6853,-2.2569,-2.8896;-2.7334,-3.2956,-.8857;-.3139,-2.5223,-4.3519;-2.5246,-3.042,-3.3469; Gaussian 16 GINC-BELVIS18 VALENTIN Optimization Permethrin-cis/ CONF245 water EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6127,1.1657,3.6857;.033,-1.0691,2.7387;.5947,2.5795,-.3772;-.2219,1.9367,-2.387;1.6951,-2.5478,-.2555;-2.8951,1.5872,-.7787;-2.1854,1.6388,.5792;-1.7303,2.517,-.5964;-4.2716,2.2229,-.8289;-2.7719,.3473,-1.6442;-1.3278,.5388,1.0407;-.3997,2.298,-1.2395;-1.0252,.2592,2.3064;1.9815,2.3735,-.7936;2.4994,1.0708,-.2415;1.839,-.1241,-.5532;3.6287,1.0491,.5762;2.3105,-1.3247,-.0362;4.103,-.1688,1.0722;3.4488,-1.3574,.7732;.5753,-2.6226,-1.0895;-.6545,-2.9141,-.5096;.7136,-2.4841,-2.4678;-1.7708,-3.0722,-1.3308;-.4111,-2.6337,-3.278;-1.6529,-2.9291,-2.7129;-2.7084,2.1797,1.3581;-1.9437,3.575,-.4748;-5.0334,1.5061,-.5072;-4.3339,3.1024,-.1831;-4.5082,2.5328,-1.8518;-3.0118,.5936,-2.6823;-1.7772,-.0944,-1.6331;-3.4823,-.411,-1.3035;-.8751,-.1038,.2952;2.0319,2.4018,-1.8818;2.5292,3.2198,-.3841;.9624,-.1096,-1.1849;4.1343,1.9752,.825;4.9821,-.1888,1.7062;3.7955,-2.3069,1.1634;-.7271,-3.012,.5663;1.6853,-2.2569,-2.8896;-2.7334,-3.2956,-.8857;-.3139,-2.5223,-4.3519;-2.5246,-3.042,-3.3469; Optimization Permethrin-cis/ CONF245 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CONF245/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.752 1.7524 1.346 1.4625 1.2161 1.3866 1.3983 1.5331 1.5015 1.5171 1.5171 1.5364 1.4691 1.0829 1.494 1.0862 1.0943 1.093 1.0947 1.0936 1.0884 1.0935 1.3311 1.0833 1.5066 1.0898 1.0881 1.4004 1.3944 1.3897 1.0806 1.398 1.0841 1.3971 1.3893 1.084 1.0835 1.3905 1.3922 1.3948 1.0827 1.3942 1.0834 1.3945 1.0838 1.396 1.084 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 119.2586 119.8005 115.8014 119.6838 116.6419 120.8211 113.4106 121.5459 115.4859 119.6979 114.0739 115.468 123.2211 117.6725 120.6258 114.3877 111.4648 110.33 111.6748 110.2236 108.282 108.0401 108.1817 109.8514 113.5839 109.6462 107.5546 108.0261 108.0084 126.0579 118.1615 115.7692 123.9545 110.5863 125.4498 113.6074 124.3144 122.0754 110.0869 108.9333 105.1066 111.8708 111.1992 109.4035 119.606 120.4452 119.9487 119.6256 120.084 120.2881 119.7599 119.9371 120.303 123.5476 115.63 120.8134 120.6146 119.9152 119.4662 119.2267 119.3304 121.439 118.0854 120.3702 121.4413 119.0799 119.5166 121.4035 118.9814 119.7023 121.315 120.281 119.5021 120.2129 120.3341 119.4959 120.1697 119.879 120.08 120.0402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -3.7077 177.3582 -99.8441 23.1648 140.3192 3.2407 -177.8408 -111.2471 72.3897 144.685 -3.7007 3.0986 -145.2871 -144.6149 2.2466 0.1633 147.0247 -85.4284 35.0518 155.3332 -154.1237 -33.6435 86.6379 58.5409 179.0211 -60.6975 -159.7483 -39.2504 81.6822 -88.0127 32.4852 153.4178 57.8102 178.3081 -60.7593 -2.4703 -139.8029 140.3746 3.042 -156.6402 24.6416 134.1038 -44.6144 -8.2492 173.0326 -138.6389 42.4464 -65.7423 115.343 72.7079 -106.2068 0.3356 -179.015 179.0807 -0.2699 57.9506 -122.0079 -63.319 116.7225 174.0208 -5.9377 -179.5266 -0.0875 0.4321 179.8713 -179.5073 0.5344 0.5343 -179.424 177.7983 -1.0664 -1.6397 179.4956 -0.8877 179.8523 179.0705 -0.1895 -178.2322 1.0554 0.7184 -179.9941 0.265 -179.007 179.5283 0.2563 -176.2308 3.8615 0.0915 -179.8163 176.6564 -3.7485 0.4173 -179.9876 -0.4779 -179.7607 179.4281 0.1453 -0.5441 179.6701 179.8675 0.0817 0.3518 -179.3301 179.6294 -0.0525 0.1661 179.8481 179.9505 -0.3675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00214 0.00253 0.00276 0.00300 0.00670 0.01331 0.01525 0.01725 0.01734 0.01753 0.01773 0.01848 0.01861 0.01896 0.01987 0.02048 0.02139 0.02264 0.02274 0.02359 0.02411 0.02483 0.02576 0.02614 0.02715 0.02846 0.02897 0.02998 0.03016 0.03104 0.03214 0.03648 0.04241 0.04416 0.04532 0.04557 0.04626 0.05140 0.05511 0.05795 0.06594 0.07941 0.08687 0.09216 0.09748 0.10373 0.10673 0.10724 0.10963 0.11225 0.11620 0.11918 0.12013 0.12080 0.12144 0.12296 0.12403 0.12442 0.12574 0.13870 0.14305 0.14668 0.15676 0.15752 0.17114 0.17543 0.17994 0.18087 0.18216 0.18651 0.19145 0.19315 0.19411 0.19773 0.20042 0.20725 0.21303 0.21436 0.21821 0.21999 0.23298 0.25752 0.26343 0.27503 0.28301 0.28916 0.29475 0.30514 0.30837 0.31472 0.31947 0.32901 0.32935 0.33127 0.33265 0.33726 0.34080 0.34155 0.34598 0.34803 0.34906 0.35006 0.35373 0.35581 0.35603 0.35664 0.35734 0.35886 0.35921 0.35971 0.36009 0.36314 0.36360 0.36697 0.38028 0.39247 0.40769 0.41387 0.43203 0.45536 0.46237 0.46316 0.46438 0.46725 0.49614 0.50847 0.54693 0.62026 0.76018 0.79906 1.26148 Angle between quadratic step and forces= 76.86 degrees. 1 2 0.00022978 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.31075 3.31161 2.54360 2.76367 2.29809 2.62031 2.64235 2.89719 2.83750 2.86683 2.86691 2.90328 2.77628 2.04634 2.82316 2.05253 2.06802 2.06539 2.06861 2.06665 2.05678 2.06633 2.51544 2.04711 2.84712 2.05935 2.05616 2.64635 2.63501 2.62606 2.04197 2.64177 2.04857 2.64018 2.62543 2.04852 2.04746 2.62774 2.63083 2.63587 2.04605 2.63470 2.04729 2.63514 2.04807 2.63810 2.04843 2.04801 2.08145 2.09091 2.02112 2.08888 2.03578 2.10873 1.97939 2.12138 2.01561 2.08912 1.99096 2.01530 2.15061 2.05377 2.10532 1.99644 1.94543 1.92562 1.94909 1.92376 1.88988 1.88566 1.88813 1.91727 1.98241 1.91369 1.87718 1.88541 1.88510 2.20013 2.06231 2.02055 2.16341 1.93009 2.18951 1.98282 2.16970 2.13062 1.92138 1.90124 1.83446 1.95251 1.94079 1.90945 2.08752 2.10217 2.09350 2.08786 2.09586 2.09942 2.09020 2.09330 2.09968 2.15631 2.01812 2.10859 2.10512 2.09291 2.08508 2.08090 2.08271 2.11951 2.06098 2.10086 2.11955 2.07834 2.08596 2.11889 2.07662 2.08920 2.11735 2.09930 2.08571 2.09811 2.10023 2.08560 2.09736 2.09228 2.09579 2.09510 -0.06471 3.09548 -1.74261 0.40430 2.44903 0.05656 -3.10391 -1.94163 1.26344 2.52523 -0.06459 0.05408 -2.53574 -2.52401 0.03921 0.00285 2.56606 -1.49101 0.61177 2.71108 -2.68997 -0.58719 1.51212 1.02173 3.12451 -1.05937 -2.78813 -0.68505 1.42562 -1.53611 0.56697 2.67765 1.00898 3.11206 -1.06045 -0.04311 -2.44002 2.45000 0.05309 -2.73389 0.43008 2.34055 -0.77867 -0.14398 3.01999 -2.41971 0.74083 -1.14742 2.01312 1.26899 -1.85366 0.00586 -3.12440 3.12555 -0.00471 1.01143 -2.12944 -1.10512 2.03719 3.03724 -0.10363 -3.13333 -0.00153 0.00754 3.13935 -3.13299 0.00933 0.00933 -3.13154 3.10317 -0.01861 -0.02862 3.13279 -0.01549 3.13901 3.12537 -0.00331 -3.11074 0.01842 0.01254 -3.14149 0.00463 -3.12426 3.13336 0.00447 -3.07581 0.06740 0.00160 -3.13839 3.08324 -0.06542 0.00728 -3.14138 -0.00834 -3.13742 3.13161 0.00254 -0.00950 3.13584 3.13928 0.00143 0.00614 -3.12990 3.13513 -0.00092 0.00290 3.13894 3.14073 -0.00641 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00002 -0.00002 -0.00003 -0.00004 0.00003 -0.00003 0.00005 -0.00032 -0.00028 -0.00035 -0.00032 -0.00032 -0.00029 -0.00008 -0.00015 -0.00014 -0.00021 -0.00025 -0.00033 -0.00003 -0.00008 -0.00006 -0.00012 -0.00021 -0.00017 -0.00026 -0.00021 -0.00021 -0.00016 0.00002 0.00007 -0.00003 0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00007 0.00006 0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00002 -0.00006 -0.00008 -0.00005 -0.00007 0.00001 0.00003 0.00003 0.00005 0.00002 -0.00008 -0.00003 -0.00012 0.00001 -0.00002 0.00006 0.00003 -0.00002 0.00001 0.00007 0.00010 -0.00003 -0.00002 -0.00001 0.00001 0.00004 0.00007 0.00001 0.00004 -0.00002 -0.00004 -0.00003 -0.00006 3.31076 3.31160 2.54358 2.76362 2.29811 2.62031 2.64237 2.89719 2.83749 2.86682 2.86693 2.90339 2.77631 2.04633 2.82314 2.05253 2.06801 2.06538 2.06862 2.06665 2.05676 2.06632 2.51542 2.04711 2.84717 2.05935 2.05616 2.64630 2.63505 2.62610 2.04198 2.64173 2.04857 2.64014 2.62547 2.04852 2.04746 2.62776 2.63082 2.63585 2.04606 2.63470 2.04729 2.63515 2.04807 2.63809 2.04843 2.04801 2.08146 2.09090 2.02110 2.08886 2.03574 2.10873 1.97941 2.12144 2.01552 2.08920 1.99087 2.01533 2.15066 2.05375 2.10522 1.99639 1.94550 1.92561 1.94909 1.92375 1.88991 1.88565 1.88813 1.91728 1.98237 1.91368 1.87720 1.88543 1.88512 2.20002 2.06239 2.02058 2.16339 1.93011 2.18952 1.98281 2.16973 2.13060 1.92144 1.90125 1.83445 1.95250 1.94075 1.90944 2.08758 2.10211 2.09349 2.08786 2.09590 2.09939 2.09022 2.09327 2.09969 2.15627 2.01816 2.10860 2.10511 2.09293 2.08508 2.08090 2.08271 2.11951 2.06095 2.10088 2.11956 2.07833 2.08590 2.11895 2.07661 2.08918 2.11737 2.09929 2.08572 2.09811 2.10022 2.08560 2.09736 2.09229 2.09579 2.09509 -0.06457 3.09555 -1.74238 0.40456 2.44928 0.05673 -3.10372 -1.94185 1.26326 2.52521 -0.06464 0.05405 -2.53580 -2.52414 0.03929 0.00269 2.56612 -1.49122 0.61159 2.71089 -2.69021 -0.58740 1.51190 1.02152 3.12432 -1.05956 -2.78815 -0.68507 1.42559 -1.53608 0.56700 2.67766 1.00896 3.11204 -1.06048 -0.04316 -2.43999 2.44997 0.05314 -2.73420 0.42979 2.34020 -0.77898 -0.14430 3.01970 -2.41979 0.74067 -1.14756 2.01290 1.26874 -1.85398 0.00583 -3.12449 3.12549 -0.00483 1.01122 -2.12961 -1.10538 2.03698 3.03703 -0.10379 -3.13331 -0.00146 0.00751 3.13936 -3.13305 0.00928 0.00932 -3.13153 3.10324 -0.01855 -0.02859 3.13280 -0.01548 3.13901 3.12537 -0.00332 -3.11080 0.01834 0.01249 -3.14155 0.00464 -3.12423 3.13339 0.00452 -3.07579 0.06732 0.00157 -3.13851 3.08324 -0.06544 0.00734 -3.14134 -0.00836 -3.13741 3.13168 0.00264 -0.00953 3.13581 3.13927 0.00143 0.00618 -3.12983 3.13514 -0.00088 0.00288 3.13890 3.14070 -0.00647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001573 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.417893e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.752 1.7524 1.346 1.4625 1.2161 1.3866 1.3983 1.5331 1.5015 1.5171 1.5171 1.5364 1.4691 1.0829 1.494 1.0862 1.0943 1.093 1.0947 1.0936 1.0884 1.0935 1.3311 1.0833 1.5066 1.0898 1.0881 1.4004 1.3944 1.3897 1.0806 1.398 1.0841 1.3971 1.3893 1.084 1.0835 1.3905 1.3922 1.3948 1.0827 1.3942 1.0834 1.3945 1.0838 1.396 1.084 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 119.2586 119.8005 115.8014 119.6838 116.6419 120.8211 113.4106 121.5459 115.4859 119.6979 114.0739 115.468 123.2211 117.6725 120.6258 114.3877 111.4648 110.33 111.6748 110.2236 108.282 108.0401 108.1817 109.8514 113.5839 109.6462 107.5546 108.0261 108.0084 126.0579 118.1615 115.7692 123.9545 110.5863 125.4498 113.6074 124.3144 122.0754 110.0869 108.9333 105.1066 111.8708 111.1992 109.4035 119.606 120.4452 119.9487 119.6256 120.084 120.2881 119.7599 119.9371 120.303 123.5476 115.63 120.8134 120.6146 119.9152 119.4662 119.2267 119.3304 121.439 118.0854 120.3702 121.4413 119.0799 119.5166 121.4035 118.9814 119.7023 121.315 120.281 119.5021 120.2129 120.3341 119.4959 120.1697 119.879 120.08 120.0402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -3.7077 177.3582 -99.8441 23.1648 140.3192 3.2407 -177.8408 -111.2471 72.3897 144.685 -3.7007 3.0986 -145.2871 -144.6149 2.2466 0.1633 147.0247 -85.4284 35.0518 155.3332 -154.1237 -33.6435 86.6379 58.5409 179.0211 -60.6975 -159.7483 -39.2504 81.6822 -88.0127 32.4852 153.4178 57.8102 178.3081 -60.7593 -2.4703 -139.8029 140.3746 3.042 -156.6402 24.6416 134.1038 -44.6144 -8.2492 173.0326 -138.6389 42.4464 -65.7423 115.343 72.7079 -106.2068 0.3356 -179.015 179.0807 -0.2699 57.9506 -122.0079 -63.319 116.7225 174.0208 -5.9377 -179.5266 -0.0875 0.4321 179.8713 -179.5073 0.5344 0.5343 -179.424 177.7983 -1.0664 -1.6397 179.4956 -0.8877 179.8523 179.0705 -0.1895 -178.2322 1.0554 0.7184 -179.9941 0.265 -179.007 179.5283 0.2563 -176.2308 3.8615 0.0915 -179.8163 176.6564 -3.7485 0.4173 -179.9876 -0.4779 -179.7607 179.4281 0.1453 -0.5441 179.6701 179.8675 0.0817 0.3518 -179.3301 179.6294 -0.0525 0.1661 179.8481 179.9505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2742.1706433534 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0615400996 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.932482 0.000000 4.835187 4.830779 0.000000 6.277445 5.947433 2.262553 0.000000 6.345474 3.730219 5.245390 5.322429 0.000000 4.664069 5.291668 3.650350 3.139236 6.200160 0.000000 3.194060 4.113036 3.086857 3.569646 5.769111 1.533129 0.000000 4.491800 5.204982 2.336187 2.412099 6.123844 1.501538 1.536351 0.000000 5.345064 6.488058 4.900295 4.348552 7.660975 1.517059 2.583915 2.568848 0.000000 5.515561 5.392852 4.233462 3.095244 5.501261 1.517102 2.637371 2.624978 2.536127 0.000000 2.733241 2.705614 3.141839 3.863400 4.510552 2.620247 1.469145 2.599085 3.872680 3.054550 0.000000 5.197225 5.229780 1.346013 1.216095 5.370129 2.635245 2.632640 1.493954 3.894325 3.097791 3.025786 0.000000 1.751971 1.752430 3.899962 5.048463 4.673632 3.844230 2.496477 3.744452 4.921965 4.320387 1.331114 4.137795 0.000000 5.868631 5.303262 1.462471 2.754002 4.958810 4.939610 4.448252 3.719783 6.255034 5.236753 4.205000 2.423797 4.808332 0.000000 5.686961 4.420851 2.433570 3.571876 3.706889 5.445764 4.789935 4.484182 6.893449 5.502522 4.071219 3.302607 4.424190 1.506633 0.000000 5.616587 3.871848 2.981306 3.443327 2.446128 5.038934 4.537126 4.440350 6.551629 4.761552 3.606712 3.368879 4.065437 2.513112 1.400390 0.000000 6.095505 4.700275 3.529267 4.939122 4.167497 6.684723 5.843899 5.678761 8.109711 6.811033 5.004346 4.591809 5.027583 2.518593 1.394389 2.419726 0.000000 5.953680 3.598950 4.278151 4.751390 1.386607 6.010737 5.419787 5.603608 7.519214 5.586755 4.227247 4.681605 4.373045 3.789213 2.411682 1.389652 2.783465 0.000000 6.424983 4.489176 4.686297 5.924803 3.635949 7.448680 6.561542 6.635110 8.914527 7.410057 5.476809 5.630593 5.291959 3.800628 2.415319 2.787424 1.397964 2.403674 0.000000 6.361462 3.951508 4.996832 5.857633 2.355967 7.164141 6.384305 6.611368 8.659750 6.888180 5.146227 5.676678 4.998134 4.304329 2.797718 2.423249 2.421301 1.397121 1.389319 0.000000 6.476192 4.166813 5.250639 4.806872 1.398273 5.464663 5.344673 5.654574 6.858536 4.509028 4.260697 5.018532 4.732695 5.198608 4.250011 2.850810 5.057610 2.409356 4.810282 3.650684 0.000000 5.929861 3.798391 5.635348 5.219352 2.391554 5.035291 4.925236 5.537268 6.290814 4.050556 3.844305 5.269118 4.258740 5.914982 5.089036 3.742107 5.935629 3.397279 5.715971 4.572305 1.390542 0.000000 7.523230 5.438131 5.479464 4.519412 2.421095 5.696617 5.889588 5.872472 7.049452 4.565502 5.061093 5.061331 5.774298 5.292116 4.558836 3.240664 5.499764 3.131633 5.420362 4.388045 1.392174 2.427212 0.000000 6.568860 4.881255 6.200502 5.348208 3.666626 4.824762 5.100338 5.637344 5.877395 3.576705 4.342670 5.543202 4.988301 6.635001 6.048616 4.725092 7.055251 4.624605 6.978949 5.883191 2.400953 1.394842 2.794843 0.000000 8.023294 6.232677 6.050079 4.660262 3.685015 5.498417 6.023365 5.954907 6.669958 4.138698 5.436538 5.336427 6.319178 6.080175 5.604910 4.334249 6.688663 4.430608 6.736280 5.739380 2.400611 2.793265 1.394221 2.415149 0.000000 7.596790 6.001793 6.391556 5.082348 4.170570 5.067638 5.655758 5.843428 6.078675 3.623376 5.120632 5.573543 5.979349 6.708960 6.272897 4.972513 7.385130 5.044578 7.421389 6.375811 2.773868 2.419016 2.420477 1.394456 1.396020 0.000000 2.765247 4.469403 3.752535 4.501871 6.659066 2.225269 1.082874 2.211395 2.688620 3.517853 2.167764 3.477211 2.724068 5.163491 5.559594 5.444115 6.484424 6.278025 7.210501 7.124899 6.311472 5.801103 6.935291 5.974180 7.066779 6.617126 0.000000 4.819108 5.983387 2.728384 3.050436 7.125809 2.224675 2.217692 1.086153 2.715355 3.531562 3.448834 2.144572 4.424127 4.117287 5.105519 5.291273 6.207701 6.503635 7.278103 7.413847 6.718132 6.615994 6.909870 6.704301 6.982477 6.884584 2.427122 0.000000 5.421988 6.544934 5.731085 5.183613 7.859461 2.157000 3.051135 3.455500 1.094347 2.783930 4.130752 4.757559 5.053423 7.074127 7.550096 7.063254 8.741573 7.884728 9.421995 9.043685 6.988791 6.222008 7.265993 5.681879 6.795699 5.997019 3.055961 3.718607 0.000000 5.111090 6.708777 4.960101 4.808813 8.263110 2.172744 2.709126 2.700417 1.092960 3.487924 4.135960 4.152177 5.022815 6.386548 7.129161 6.975055 8.258038 7.985544 9.135493 9.020831 7.595883 7.059943 7.868084 6.783223 7.607233 7.068733 2.422579 2.453904 1.772728 0.000000 6.396663 7.393854 5.311972 4.360579 8.175724 2.155897 3.479213 3.048487 1.094664 2.799064 4.738938 4.160504 5.881454 6.577368 7.337431 7.002323 8.620104 8.041907 9.486921 9.237948 7.280238 6.806009 7.267531 6.259468 6.746374 6.223119 3.696961 3.091846 1.771397 1.771861 0.000000 6.544985 6.436062 4.718531 3.110447 6.157381 2.150451 3.523245 3.113322 2.770687 1.093624 4.086489 3.436529 5.380140 5.627473 6.046429 5.345891 7.410941 6.245747 8.080745 7.582048 5.074322 4.752043 4.837098 4.099369 4.187388 3.775892 4.351138 3.860445 3.106545 3.779965 2.586408 0.000000 5.468519 4.831056 3.788547 2.666980 4.469190 2.192599 2.839918 2.810062 3.498421 1.088402 2.784191 2.788569 4.026178 4.574164 4.645835 3.774082 5.950829 4.557740 6.473076 5.890395 3.495903 3.236224 3.551272 2.993048 3.319624 3.035931 3.871127 3.851526 3.799006 4.342703 3.795910 1.760300 0.000000 5.556373 5.397150 5.140311 4.161200 5.698224 2.147720 3.070539 3.484586 2.790268 1.093452 3.322428 4.104231 4.417864 6.153511 6.253330 5.381529 7.498733 5.999774 7.952278 7.297166 4.626113 3.859039 4.822776 3.164142 4.274515 3.416722 3.793973 4.352262 2.591412 3.784769 3.165317 1.769675 1.765253 0.000000 3.694746 2.779742 3.132457 3.432811 3.589214 2.844859 2.198665 2.897360 4.267756 2.750014 1.083282 2.889608 2.049183 3.934717 3.613154 2.843637 4.657483 3.427604 5.038755 4.527289 3.219546 2.931587 3.977988 3.501098 4.402724 4.199565 3.115233 3.907438 4.530736 4.740437 4.976061 3.730663 2.128912 3.073708 0.000000 6.768169 6.114865 2.088214 2.356051 5.220763 5.114265 4.942063 3.977368 6.393341 5.230087 4.826932 2.517160 5.610482 1.089762 2.163508 2.860498 3.228182 4.167815 4.429840 4.815444 5.290948 6.112138 5.094449 6.687944 5.768349 6.533565 5.745937 4.377324 7.253294 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7.246278 6.530810 4.873566 4.562608 6.026411 6.718113 6.442360 7.112763 4.648383 6.283113 5.738427 7.250899 6.472925 6.141707 4.981606 7.251567 5.191076 7.380314 6.463888 3.382929 3.877244 2.146415 3.398835 1.083984 2.155206 7.774656 7.407092 7.299542 8.073184 7.028280 4.446905 3.927784 4.877384 5.268753 5.987552 7.536423 4.180879 8.174005 8.378124 6.881286 4.959732 2.491075 4.297237 0.000000 8.245864 6.889717 7.081653 5.568729 5.254254 5.306776 6.118790 6.252857 6.091909 3.800961 5.788324 6.121398 6.716107 7.493393 7.197161 5.946386 8.366046 6.106404 8.468095 7.449484 3.857612 3.400627 3.401469 2.152663 2.153648 1.083761 7.031099 7.236790 5.919758 7.144021 6.103162 3.727811 3.490523 3.466269 4.961769 7.248619 8.574861 5.043036 9.322974 9.488122 7.799142 4.306379 4.306784 2.483027 2.483337 0.000000 C21H20Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2267,-2.8212,-2.0942;.4386,-1.642,-2.4184;-.7495,-1.3012,2.2516;-.9044,.8902,2.7928;2.9044,.7229,-.9211;-3.1129,.9088,.5619;-2.671,-.4444,-.0073;-2.6486,-.1649,1.5033;-4.6043,1.1845,.527;-2.2659,2.1421,.3109;-1.4056,-.5944,-.7386;-1.3539,-.0986,2.2459;-1.12,-1.5474,-1.6229;.5643,-1.4379,2.8795;1.6442,-1.4193,1.8291;1.7573,-.3173,.9724;2.5281,-2.4907,1.7055;2.747,-.3042,-.003;3.5313,-2.4539,.7326;3.6452,-1.3673,-.1256;2.0815,1.8512,-.8496;1.1503,2.0477,-1.8634;2.2522,2.7833,.1703;.3737,3.2063,-1.8554;1.463,3.9326,.1741;.5251,4.1472,-.8374;-3.472,-1.1011,-.3231;-3.4047,-.7006,2.0698;-4.891,1.6028,-.4428;-5.187,.275,.6938;-4.8733,1.9095,1.3018;-2.5023,2.9119,1.0509;-1.1953,1.9534,.3642;-2.489,2.5459,-.6805;-.6123,.1157,-.5387;.6929,-.6378,3.6081;.5337,-2.3953,3.3955;1.0722,.5132,1.0649;2.4346,-3.3478,2.3626;4.2214,-3.2843,.6359;4.4076,-1.332,-.8947;1.0414,1.3008,-2.6397;2.9863,2.6017,.9462;-.3569,3.3645,-2.6401;1.5852,4.6613,.9673;-.0876,5.0411,-.8285; 0.1916563 0.1714215 0.1458563 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 708 RedAO= T EigKep= 1.24D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.67D-07 NBFU= 704 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= 733 733 733 733 733 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.69900246880 -1958.69900246876 0.000000000045 -1958.69900247 2 1.952066123716e+03 -1.008961101409e+04 3.436723642681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14192 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.14D-14 1.00D-09 XBig12= 2.94D+02 4.68D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.14D-14 1.00D-09 XBig12= 4.71D+01 8.07D-01. 138 vectors produced by pass 2 Test12= 6.14D-14 1.00D-09 XBig12= 4.61D-01 4.26D-02. 138 vectors produced by pass 3 Test12= 6.14D-14 1.00D-09 XBig12= 1.84D-03 3.35D-03. 138 vectors produced by pass 4 Test12= 6.14D-14 1.00D-09 XBig12= 4.47D-06 1.75D-04. 130 vectors produced by pass 5 Test12= 6.14D-14 1.00D-09 XBig12= 8.16D-09 7.11D-06. 54 vectors produced by pass 6 Test12= 6.14D-14 1.00D-09 XBig12= 1.22D-11 3.16D-07. 3 vectors produced by pass 7 Test12= 6.14D-14 1.00D-09 XBig12= 1.78D-14 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 877 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 403.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.561 -54.446 436.075 -12.549 18.750 384.804 403.201 -49.456 454.060 -16.477 25.773 409.758 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT175954.600S 2023-05-14T02:42:49.000 -101.57197 -101.56877 -19.17887 -19.17004 -19.12833 -10.32015 -10.28483 -10.24520 -10.23984 -10.23227 -10.19973 -10.19821 -10.19641 -10.19553 -10.19246 -10.18070 -10.18056 -10.17999 -10.17983 -10.17888 -10.17673 -10.17658 -10.17588 -10.17410 -10.15746 -10.15614 -9.48638 -9.48348 -7.25111 -7.24831 -7.24111 -7.24084 -7.23809 -7.23786 -1.11835 -1.08406 -1.03477 -0.92124 -0.88996 -0.87281 -0.85958 -0.84169 -0.79226 -0.77149 -0.76534 -0.75695 -0.74462 -0.73417 -0.71225 -0.69047 -0.65509 -0.64050 -0.62116 -0.61054 -0.59245 -0.58427 -0.56133 -0.55344 -0.54597 -0.51769 -0.51523 -0.50061 -0.49849 -0.49015 -0.48379 -0.47804 -0.47671 -0.46306 -0.45415 -0.44633 -0.44276 -0.43446 -0.43017 -0.42941 -0.42015 -0.41416 -0.40924 -0.40585 -0.40244 -0.38930 -0.38461 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1.74348 1.75652 1.76292 1.76589 1.77218 1.77986 1.78685 1.79236 1.80170 1.80409 1.81423 1.82200 1.82755 1.83807 1.84336 1.84815 1.85910 1.87747 1.88557 1.89508 1.90745 1.90955 1.91224 1.92296 1.93064 1.93506 1.94046 1.94439 1.95025 1.96550 1.96819 1.97130 1.97500 1.97876 1.99352 1.99552 2.00446 2.00886 2.03030 2.03393 2.03476 2.04147 2.05187 2.05379 2.06612 2.06773 2.07846 2.10124 2.10445 2.11799 2.12924 2.13692 2.15001 2.17338 2.18403 2.19420 2.19935 2.20188 2.20827 2.23439 2.26005 2.26659 2.27331 2.28118 2.28758 2.31482 2.32535 2.33499 2.33804 2.34304 2.35046 2.37331 2.39653 2.40835 2.41365 2.41815 2.43100 2.43948 2.44340 2.45704 2.46392 2.48251 2.49008 2.49722 2.50616 2.51488 2.52536 2.53508 2.54530 2.54581 2.56015 2.56723 2.58412 2.61444 2.63078 2.63262 2.64678 2.65141 2.66651 2.67722 2.68649 2.69533 2.70608 2.71522 2.72758 2.73798 2.74692 2.75177 2.75710 2.76164 2.77189 2.77684 2.77856 2.78666 2.79400 2.80030 2.80424 2.81287 2.82143 2.82348 2.82534 2.83246 2.84346 2.84737 2.85710 2.86071 2.86758 2.87742 2.88867 2.89829 2.90054 2.91171 2.91978 2.92296 2.92913 2.94335 2.94752 2.95338 2.96836 2.98492 2.99531 3.00301 3.01565 3.02571 3.05567 3.07481 3.07974 3.08871 3.11282 3.12089 3.13079 3.13294 3.14135 3.14345 3.16612 3.18850 3.21197 3.21995 3.23012 3.23834 3.25931 3.27324 3.32032 3.33695 3.34931 3.37465 3.38086 3.38870 3.40421 3.42651 3.43906 3.45582 3.53499 3.54356 3.55972 3.56567 3.60964 3.62006 3.62762 3.66718 3.67179 3.69168 3.72030 3.74483 3.80338 3.83096 3.84711 3.85801 3.86879 3.87923 3.99161 3.99579 4.02529 4.04088 4.04840 4.11053 4.12132 4.14622 4.15505 4.15911 4.18863 4.19926 4.26537 4.31865 4.34481 4.54068 4.58030 4.83995 4.86002 5.13334 5.15467 5.16103 5.25327 5.37175 5.44627 5.61877 5.88062 5.90105 9.77790 9.84260 23.54928 23.62916 23.64835 23.81441 23.84056 23.86165 23.90825 23.94940 23.95967 23.96604 23.97990 23.98359 24.00147 24.02612 24.07967 24.08310 24.09791 24.10240 24.19089 24.19663 24.19754 25.84522 26.02301 26.03361 26.24103 26.56914 26.63749 49.93503 49.99045 50.02642 215.77296 215.84694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.554561 0.511310 0.092401 -0.271743 -0.098042 0.173767 -0.356568 0.049312 -0.172156 -0.893119 0.261460 -0.507846 -1.262129 -0.350359 0.414968 -0.012510 -0.357889 -0.219148 -0.191161 -0.135449 -0.227036 0.122012 -0.086888 -0.341301 -0.208002 -0.068255 0.191492 0.225630 0.163901 0.156823 0.169374 0.170592 0.159147 0.172912 0.197193 0.213974 0.199326 0.209415 0.159620 0.168971 0.164337 0.180351 0.174454 0.169778 0.169269 0.163247 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C 0.554561 0.511310 0.092401 -0.271743 -0.098042 0.173767 -0.165076 0.274942 0.317943 -0.390468 0.458653 -0.507846 -1.262129 0.062941 0.414968 0.196905 -0.198269 -0.219148 -0.022190 0.028889 -0.227036 0.302364 0.087566 -0.171523 -0.038733 0.094992 -0.00000 -1.00610678e+00 3.11813341e-01 7.59735004e-01 3.88561309e+02 -5.44464185e+01 4.36075105e+02 -1.25491070e+01 1.87495313e+01 3.84804391e+02 0.0020 0.0022 0.0023 3.2804 6.6228 12.0311 19.3895 23.6103 33.9734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7438 23.3486 33.5679 40.6685 48.0334 55.0886 62.3145 71.5927 78.1641 108.4634 128.4744 149.3869 179.9132 185.4355 204.6334 218.8105 228.9136 244.1876 265.8775 278.2115 287.9423 307.8653 324.3230 344.4460 352.9516 394.8712 413.6692 422.8174 425.8089 447.4146 458.8210 469.8243 488.5361 507.2789 546.2125 567.6814 581.2061 603.4535 622.7259 630.1320 640.4216 653.1070 704.5680 709.7640 727.1724 737.7409 775.5360 792.6525 799.1311 807.5758 845.7840 848.3981 859.0084 888.5330 894.2019 901.9324 908.1831 921.7584 931.7342 965.7010 972.4032 987.7245 991.4023 994.0065 996.4011 1010.7901 1013.6399 1016.2845 1022.5924 1032.6257 1039.9873 1075.7586 1087.3424 1093.0525 1108.0003 1142.2358 1159.1993 1173.6166 1176.7975 1180.8229 1182.3002 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6127,1.1657,3.6857;.033,-1.0691,2.7387;.5947,2.5795,-.3772;-.2219,1.9367,-2.387;1.6951,-2.5478,-.2555;-2.8951,1.5872,-.7787;-2.1854,1.6388,.5792;-1.7303,2.517,-.5964;-4.2716,2.2229,-.8289;-2.7719,.3473,-1.6442;-1.3278,.5388,1.0407;-.3997,2.298,-1.2395;-1.0252,.2592,2.3064;1.9815,2.3735,-.7936;2.4994,1.0708,-.2415;1.839,-.1241,-.5532;3.6287,1.0491,.5762;2.3105,-1.3247,-.0362;4.103,-.1688,1.0722;3.4488,-1.3574,.7732;.5753,-2.6226,-1.0895;-.6545,-2.9141,-.5096;.7136,-2.4841,-2.4678;-1.7708,-3.0722,-1.3308;-.4111,-2.6337,-3.278;-1.6529,-2.9291,-2.7129;-2.7084,2.1797,1.3581;-1.9436,3.575,-.4748;-5.0334,1.5061,-.5072;-4.3339,3.1024,-.1831;-4.5082,2.5328,-1.8518;-3.0118,.5936,-2.6823;-1.7772,-.0944,-1.6331;-3.4823,-.411,-1.3035;-.8751,-.1038,.2952;2.0319,2.4018,-1.8818;2.5292,3.2198,-.3841;.9624,-.1096,-1.1849;4.1343,1.9752,.825;4.9821,-.1888,1.7062;3.7955,-2.3069,1.1634;-.7271,-3.012,.5663;1.6853,-2.2569,-2.8896;-2.7334,-3.2956,-.8857;-.3139,-2.5223,-4.3519;-2.5246,-3.042,-3.3469; Gaussian 16 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6127,1.1657,3.6857;.033,-1.0691,2.7387;.5947,2.5795,-.3772;-.2219,1.9367,-2.387;1.6951,-2.5478,-.2555;-2.8951,1.5872,-.7787;-2.1854,1.6388,.5792;-1.7303,2.517,-.5964;-4.2716,2.2229,-.8289;-2.7719,.3473,-1.6442;-1.3278,.5388,1.0407;-.3997,2.298,-1.2395;-1.0252,.2592,2.3064;1.9815,2.3735,-.7936;2.4994,1.0708,-.2415;1.839,-.1241,-.5532;3.6287,1.0491,.5762;2.3105,-1.3247,-.0362;4.103,-.1688,1.0722;3.4488,-1.3574,.7732;.5753,-2.6226,-1.0895;-.6545,-2.9141,-.5096;.7136,-2.4841,-2.4678;-1.7708,-3.0722,-1.3308;-.4111,-2.6337,-3.278;-1.6529,-2.9291,-2.7129;-2.7084,2.1797,1.3581;-1.9437,3.575,-.4748;-5.0334,1.5061,-.5072;-4.3339,3.1024,-.1831;-4.5082,2.5328,-1.8518;-3.0118,.5936,-2.6823;-1.7772,-.0944,-1.6331;-3.4823,-.411,-1.3035;-.8751,-.1038,.2952;2.0319,2.4018,-1.8818;2.5292,3.2198,-.3841;.9624,-.1096,-1.1849;4.1343,1.9752,.825;4.9821,-.1888,1.7062;3.7955,-2.3069,1.1634;-.7271,-3.012,.5663;1.6853,-2.2569,-2.8896;-2.7334,-3.2956,-.8857;-.3139,-2.5223,-4.3519;-2.5246,-3.042,-3.3469; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Permethrin-cis/ CONF245 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2742.1706433534 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0615400996 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.932482 0.000000 4.835187 4.830779 0.000000 6.277445 5.947433 2.262553 0.000000 6.345474 3.730219 5.245390 5.322429 0.000000 4.664069 5.291668 3.650350 3.139236 6.200160 0.000000 3.194060 4.113036 3.086857 3.569646 5.769111 1.533129 0.000000 4.491800 5.204982 2.336187 2.412099 6.123844 1.501538 1.536351 0.000000 5.345064 6.488058 4.900295 4.348552 7.660975 1.517059 2.583915 2.568848 0.000000 5.515561 5.392852 4.233462 3.095244 5.501261 1.517102 2.637371 2.624978 2.536127 0.000000 2.733241 2.705614 3.141839 3.863400 4.510552 2.620247 1.469145 2.599085 3.872680 3.054550 0.000000 5.197225 5.229780 1.346013 1.216095 5.370129 2.635245 2.632640 1.493954 3.894325 3.097791 3.025786 0.000000 1.751971 1.752430 3.899962 5.048463 4.673632 3.844230 2.496477 3.744452 4.921965 4.320387 1.331114 4.137795 0.000000 5.868631 5.303262 1.462471 2.754002 4.958810 4.939610 4.448252 3.719783 6.255034 5.236753 4.205000 2.423797 4.808332 0.000000 5.686961 4.420851 2.433570 3.571876 3.706889 5.445764 4.789935 4.484182 6.893449 5.502522 4.071219 3.302607 4.424190 1.506633 0.000000 5.616587 3.871848 2.981306 3.443327 2.446128 5.038934 4.537126 4.440350 6.551629 4.761552 3.606712 3.368879 4.065437 2.513112 1.400390 0.000000 6.095505 4.700275 3.529267 4.939122 4.167497 6.684723 5.843899 5.678761 8.109711 6.811033 5.004346 4.591809 5.027583 2.518593 1.394389 2.419726 0.000000 5.953680 3.598950 4.278151 4.751390 1.386607 6.010737 5.419787 5.603608 7.519214 5.586755 4.227247 4.681605 4.373045 3.789213 2.411682 1.389652 2.783465 0.000000 6.424983 4.489176 4.686297 5.924803 3.635949 7.448680 6.561542 6.635110 8.914527 7.410057 5.476809 5.630593 5.291959 3.800628 2.415319 2.787424 1.397964 2.403674 0.000000 6.361462 3.951508 4.996832 5.857633 2.355967 7.164141 6.384305 6.611368 8.659750 6.888180 5.146227 5.676678 4.998134 4.304329 2.797718 2.423249 2.421301 1.397121 1.389319 0.000000 6.476192 4.166813 5.250639 4.806872 1.398273 5.464663 5.344673 5.654574 6.858536 4.509028 4.260697 5.018532 4.732695 5.198608 4.250011 2.850810 5.057610 2.409356 4.810282 3.650684 0.000000 5.929861 3.798391 5.635348 5.219352 2.391554 5.035291 4.925236 5.537268 6.290814 4.050556 3.844305 5.269118 4.258740 5.914982 5.089036 3.742107 5.935629 3.397279 5.715971 4.572305 1.390542 0.000000 7.523230 5.438131 5.479464 4.519412 2.421095 5.696617 5.889588 5.872472 7.049452 4.565502 5.061093 5.061331 5.774298 5.292116 4.558836 3.240664 5.499764 3.131633 5.420362 4.388045 1.392174 2.427212 0.000000 6.568860 4.881255 6.200502 5.348208 3.666626 4.824762 5.100338 5.637344 5.877395 3.576705 4.342670 5.543202 4.988301 6.635001 6.048616 4.725092 7.055251 4.624605 6.978949 5.883191 2.400953 1.394842 2.794843 0.000000 8.023294 6.232677 6.050079 4.660262 3.685015 5.498417 6.023365 5.954907 6.669958 4.138698 5.436538 5.336427 6.319178 6.080175 5.604910 4.334249 6.688663 4.430608 6.736280 5.739380 2.400611 2.793265 1.394221 2.415149 0.000000 7.596790 6.001793 6.391556 5.082348 4.170570 5.067638 5.655758 5.843428 6.078675 3.623376 5.120632 5.573543 5.979349 6.708960 6.272897 4.972513 7.385130 5.044578 7.421389 6.375811 2.773868 2.419016 2.420477 1.394456 1.396020 0.000000 2.765247 4.469403 3.752535 4.501871 6.659066 2.225269 1.082874 2.211395 2.688620 3.517853 2.167764 3.477211 2.724068 5.163491 5.559594 5.444115 6.484424 6.278025 7.210501 7.124899 6.311472 5.801103 6.935291 5.974180 7.066779 6.617126 0.000000 4.819108 5.983387 2.728384 3.050436 7.125809 2.224675 2.217692 1.086153 2.715355 3.531562 3.448834 2.144572 4.424127 4.117287 5.105519 5.291273 6.207701 6.503635 7.278103 7.413847 6.718132 6.615994 6.909870 6.704301 6.982477 6.884584 2.427122 0.000000 5.421988 6.544934 5.731085 5.183613 7.859461 2.157000 3.051135 3.455500 1.094347 2.783930 4.130752 4.757559 5.053423 7.074127 7.550096 7.063254 8.741573 7.884728 9.421995 9.043685 6.988791 6.222008 7.265993 5.681879 6.795699 5.997019 3.055961 3.718607 0.000000 5.111090 6.708777 4.960101 4.808813 8.263110 2.172744 2.709126 2.700417 1.092960 3.487924 4.135960 4.152177 5.022815 6.386548 7.129161 6.975055 8.258038 7.985544 9.135493 9.020831 7.595883 7.059943 7.868084 6.783223 7.607233 7.068733 2.422579 2.453904 1.772728 0.000000 6.396663 7.393854 5.311972 4.360579 8.175724 2.155897 3.479213 3.048487 1.094664 2.799064 4.738938 4.160504 5.881454 6.577368 7.337431 7.002323 8.620104 8.041907 9.486921 9.237948 7.280238 6.806009 7.267531 6.259468 6.746374 6.223119 3.696961 3.091846 1.771397 1.771861 0.000000 6.544985 6.436062 4.718531 3.110447 6.157381 2.150451 3.523245 3.113322 2.770687 1.093624 4.086489 3.436529 5.380140 5.627473 6.046429 5.345891 7.410941 6.245747 8.080745 7.582048 5.074322 4.752043 4.837098 4.099369 4.187388 3.775892 4.351138 3.860445 3.106545 3.779965 2.586408 0.000000 5.468519 4.831056 3.788547 2.666980 4.469190 2.192599 2.839918 2.810062 3.498421 1.088402 2.784191 2.788569 4.026178 4.574164 4.645835 3.774082 5.950829 4.557740 6.473076 5.890395 3.495903 3.236224 3.551272 2.993048 3.319624 3.035931 3.871127 3.851526 3.799006 4.342703 3.795910 1.760300 0.000000 5.556373 5.397150 5.140311 4.161200 5.698224 2.147720 3.070539 3.484586 2.790268 1.093452 3.322428 4.104231 4.417864 6.153511 6.253330 5.381529 7.498733 5.999774 7.952278 7.297166 4.626113 3.859039 4.822776 3.164142 4.274515 3.416722 3.793973 4.352262 2.591412 3.784769 3.165317 1.769675 1.765253 0.000000 3.694746 2.779742 3.132457 3.432811 3.589214 2.844859 2.198665 2.897360 4.267756 2.750014 1.083282 2.889608 2.049183 3.934717 3.613154 2.843637 4.657483 3.427604 5.038755 4.527289 3.219546 2.931587 3.977988 3.501098 4.402724 4.199565 3.115233 3.907438 4.530736 4.740437 4.976061 3.730663 2.128912 3.073708 0.000000 6.768169 6.114865 2.088214 2.356051 5.220763 5.114265 4.942063 3.977368 6.393341 5.230087 4.826932 2.517160 5.610482 1.089762 2.163508 2.860498 3.228182 4.167815 4.429840 4.815444 5.290948 6.112138 5.094449 6.687944 5.768349 6.533565 5.745937 4.377324 7.253294 6.625665 6.541497 5.417511 4.560939 6.217078 4.412216 0.000000 6.159427 5.863264 2.037682 3.636763 5.828974 5.678410 5.065051 4.322294 6.887881 6.159597 4.908637 3.187468 5.351452 1.088073 2.153937 3.418552 2.615901 4.563037 4.010021 4.810007 6.200718 6.912023 6.338179 7.679528 7.161228 7.792462 5.616857 4.487838 7.755324 6.867026 7.221588 6.548386 5.575751 7.082754 4.805902 1.777452 0.000000 5.655176 4.144801 2.831718 2.652298 2.710232 4.233761 4.009725 3.807368 5.741318 3.790084 3.258669 2.766777 4.034377 2.712407 2.155403 1.080565 3.398998 2.147888 3.867985 3.401995 2.544449 3.306919 2.710353 4.033463 3.555098 4.138177 5.018196 4.746148 6.246616 6.274688 6.111898 4.304818 2.776082 4.456487 2.359519 2.817171 3.765747 0.000000 6.470511 5.454464 3.786682 5.412444 5.251132 7.220494 6.333409 6.058673 8.570701 7.512838 5.652000 4.992391 5.635614 2.722675 2.151331 3.402215 1.084057 3.867466 2.158429 3.402803 6.121423 6.972733 6.513775 8.061898 7.664048 8.370266 6.866457 6.417971 9.275907 8.602167 9.064762 8.079450 6.728419 8.260555 5.449487 3.453812 2.363773 4.295008 0.000000 7.017473 5.131763 5.590390 6.953600 4.496328 8.448628 7.482162 7.594678 9.893159 8.463828 6.386515 6.620060 6.053833 4.670896 3.397576 3.871448 2.154290 3.385763 1.084028 2.141732 5.758383 6.641373 6.396119 7.945997 7.739915 8.429762 8.054439 8.178538 10.396280 10.059265 10.494414 9.152805 7.539729 8.986261 6.025323 5.318667 4.690902 4.952008 2.485577 0.000000 6.904321 4.262656 6.041077 6.837550 2.546126 7.981216 7.188915 7.543264 9.463979 7.619537 5.861847 6.676743 5.579471 5.387560 3.881007 3.396955 3.411088 2.146820 2.162033 1.083467 3.942685 4.792683 4.766018 6.147390 6.126052 6.715495 7.903619 8.379611 9.761140 9.856991 10.073038 8.339192 6.615893 7.914908 5.236569 5.878367 5.877300 4.285901 4.308799 2.487768 0.000000 5.288566 3.012025 5.822591 5.785047 2.599669 5.259477 4.874140 5.738324 6.474174 4.511325 3.632380 5.618250 3.717268 6.179752 5.266187 4.022243 5.955383 3.526666 5.627627 4.496585 2.142289 1.082720 3.400017 2.166034 3.875788 3.408325 5.613050 6.778864 6.333295 7.138417 7.133692 5.364151 3.801613 4.225209 2.924635 6.550949 7.095272 3.787554 6.969468 6.470354 4.616045 0.000000 8.113385 5.984941 5.558105 4.634276 2.650168 6.341417 6.495561 6.302045 7.733094 5.310330 5.687031 5.274287 6.377852 5.091357 4.330069 3.167299 5.169046 3.066318 5.089409 4.163616 2.146280 3.401662 1.083379 3.878078 2.165103 3.409827 7.551889 7.280983 8.060903 8.501707 7.898038 5.498346 4.271339 5.712043 4.619002 4.779110 6.081483 2.835445 6.140639 6.022257 4.569747 4.281751 0.000000 6.485183 5.074147 6.771393 5.994852 4.535286 4.886617 5.176387 5.905599 5.729146 3.721160 4.515422 6.071221 5.073904 7.374082 6.845677 5.574588 7.841606 5.481576 7.768355 6.687986 3.382616 2.146879 3.878620 1.083790 3.399184 2.154095 5.917261 6.928048 5.337587 6.632479 6.168766 4.293155 3.423493 3.009366 3.877625 7.494046 8.390308 4.888719 8.824638 8.712050 6.914004 2.492798 4.961826 0.000000 8.938194 7.246278 6.530810 4.873566 4.562608 6.026411 6.718113 6.442360 7.112763 4.648383 6.283113 5.738427 7.250899 6.472925 6.141707 4.981606 7.251567 5.191076 7.380314 6.463888 3.382929 3.877244 2.146415 3.398835 1.083984 2.155206 7.774656 7.407092 7.299542 8.073184 7.028280 4.446905 3.927784 4.877384 5.268753 5.987552 7.536423 4.180879 8.174005 8.378124 6.881286 4.959732 2.491075 4.297237 0.000000 8.245864 6.889717 7.081653 5.568729 5.254254 5.306776 6.118790 6.252857 6.091909 3.800961 5.788324 6.121398 6.716107 7.493393 7.197161 5.946386 8.366046 6.106404 8.468095 7.449484 3.857612 3.400627 3.401469 2.152663 2.153648 1.083761 7.031099 7.236790 5.919758 7.144021 6.103162 3.727811 3.490523 3.466269 4.961769 7.248619 8.574861 5.043036 9.322974 9.488122 7.799142 4.306379 4.306784 2.483027 2.483337 0.000000 C21H20Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2267,-2.8212,-2.0942;.4386,-1.642,-2.4184;-.7495,-1.3012,2.2516;-.9044,.8902,2.7928;2.9044,.7229,-.9211;-3.1129,.9088,.5619;-2.671,-.4444,-.0073;-2.6486,-.1649,1.5033;-4.6043,1.1845,.527;-2.2659,2.1421,.3109;-1.4056,-.5944,-.7386;-1.3539,-.0986,2.2459;-1.12,-1.5474,-1.6229;.5643,-1.4379,2.8795;1.6442,-1.4193,1.8291;1.7573,-.3173,.9724;2.5281,-2.4907,1.7055;2.747,-.3042,-.003;3.5313,-2.4539,.7326;3.6452,-1.3673,-.1256;2.0815,1.8512,-.8496;1.1503,2.0477,-1.8634;2.2522,2.7833,.1703;.3737,3.2063,-1.8554;1.463,3.9326,.1741;.5251,4.1472,-.8374;-3.472,-1.1011,-.3231;-3.4047,-.7006,2.0698;-4.891,1.6028,-.4428;-5.187,.275,.6938;-4.8733,1.9095,1.3018;-2.5023,2.9119,1.0509;-1.1953,1.9534,.3642;-2.489,2.5459,-.6805;-.6123,.1157,-.5387;.6929,-.6378,3.6081;.5337,-2.3953,3.3955;1.0722,.5132,1.0649;2.4346,-3.3478,2.3626;4.2214,-3.2843,.6359;4.4076,-1.332,-.8947;1.0414,1.3008,-2.6397;2.9863,2.6017,.9462;-.3569,3.3645,-2.6401;1.5852,4.6613,.9673;-.0876,5.0411,-.8285; 0.1916563 0.1714215 0.1458563 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 708 RedAO= T EigKep= 1.24D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.67D-07 NBFU= 704 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= 733 733 733 733 733 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.69900246885 -1958.69900246882 0.000000000037 -1958.69900247 2 1.952066123754e+03 -1.008961101467e+04 3.436723643220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2149.100S 2023-05-14T02:47:50.000 -101.57197 -101.56877 -19.17887 -19.17004 -19.12833 -10.32015 -10.28483 -10.24520 -10.23984 -10.23227 -10.19973 -10.19821 -10.19641 -10.19553 -10.19246 -10.18070 -10.18056 -10.17999 -10.17983 -10.17888 -10.17673 -10.17658 -10.17588 -10.17410 -10.15746 -10.15614 -9.48638 -9.48348 -7.25111 -7.24831 -7.24111 -7.24084 -7.23809 -7.23786 -1.11835 -1.08406 -1.03477 -0.92124 -0.88996 -0.87281 -0.85958 -0.84169 -0.79226 -0.77149 -0.76534 -0.75695 -0.74462 -0.73417 -0.71225 -0.69047 -0.65509 -0.64050 -0.62116 -0.61054 -0.59245 -0.58427 -0.56133 -0.55344 -0.54597 -0.51769 -0.51523 -0.50061 -0.49849 -0.49015 -0.48379 -0.47804 -0.47671 -0.46306 -0.45415 -0.44633 -0.44276 -0.43446 -0.43017 -0.42941 -0.42015 -0.41416 -0.40924 -0.40585 -0.40244 -0.38930 -0.38461 -0.37959 -0.37517 -0.37196 -0.37010 -0.36741 -0.35614 -0.35295 -0.35030 -0.34267 -0.33750 -0.33339 -0.32625 -0.31988 -0.31685 -0.29933 -0.29091 -0.26589 -0.26118 -0.25817 -0.24174 -0.23512 -0.03461 -0.02484 -0.02214 -0.01761 -0.01561 -0.01041 -0.00647 0.00596 0.01444 0.01605 0.02106 0.02370 0.02988 0.03314 0.03743 0.03797 0.04041 0.04728 0.05037 0.05366 0.05576 0.05832 0.06318 0.06566 0.07034 0.07330 0.07683 0.07984 0.08410 0.08628 0.09091 0.09219 0.09886 0.10062 0.10488 0.10726 0.11039 0.11240 0.11544 0.11795 0.11990 0.12281 0.12517 0.12908 0.13147 0.13317 0.13383 0.13576 0.14053 0.14090 0.14744 0.14893 0.15131 0.15381 0.15621 0.15696 0.16148 0.16436 0.16874 0.17026 0.17277 0.17554 0.17766 0.17906 0.18179 0.18503 0.18623 0.19010 0.19270 0.19711 0.19928 0.19996 0.20458 0.20545 0.20848 0.20945 0.21205 0.21298 0.21357 0.21862 0.22075 0.22191 0.22507 0.22599 0.22788 0.23180 0.23374 0.23731 0.23763 0.23975 0.24275 0.24464 0.24758 0.25145 0.25514 0.25604 0.25680 0.25869 0.26078 0.26553 0.26705 0.26967 0.27138 0.27434 0.27663 0.27729 0.28393 0.28432 0.28910 0.29040 0.29267 0.29538 0.29764 0.29850 0.30161 0.30652 0.31001 0.31424 0.31436 0.32000 0.32445 0.32586 0.32794 0.33217 0.33442 0.34100 0.34211 0.34389 0.34827 0.35317 0.35582 0.35877 0.36587 0.36740 0.37114 0.37364 0.37912 0.38618 0.38926 0.39642 0.39995 0.40067 0.40408 0.40752 0.41047 0.43007 0.43399 0.43751 0.44856 0.45108 0.45570 0.46632 0.46725 0.47831 0.48242 0.48726 0.49411 0.50570 0.51014 0.51769 0.52631 0.53034 0.53780 0.53860 0.54223 0.54625 0.54804 0.55359 0.56088 0.56284 0.56929 0.57038 0.57715 0.58337 0.58471 0.59407 0.59623 0.59956 0.61188 0.61291 0.61641 0.62408 0.62663 0.62811 0.63302 0.64191 0.64654 0.64791 0.65977 0.66006 0.66491 0.66742 0.67214 0.67505 0.67846 0.68464 0.68945 0.69036 0.69628 0.69889 0.70235 0.70720 0.70823 0.71240 0.71689 0.71782 0.72058 0.72104 0.73191 0.73433 0.73542 0.73922 0.74680 0.74813 0.75690 0.76132 0.76347 0.76916 0.77803 0.77951 0.78536 0.78871 0.79092 0.79874 0.80274 0.80929 0.81247 0.81740 0.82819 0.83149 0.83866 0.84491 0.85020 0.85495 0.85723 0.86035 0.86681 0.86885 0.87352 0.88292 0.88561 0.89291 0.89514 0.90538 0.90889 0.91903 0.93068 0.93660 0.94432 0.94794 0.95386 0.96129 0.96460 0.96680 0.97414 0.98688 0.99495 0.99956 1.00595 1.01080 1.01820 1.02320 1.02613 1.03619 1.04425 1.05058 1.05232 1.05545 1.06783 1.06919 1.07748 1.08403 1.09078 1.09607 1.10427 1.11052 1.12184 1.12645 1.14008 1.14894 1.15237 1.16060 1.16766 1.17305 1.18604 1.20111 1.20853 1.21493 1.23074 1.24252 1.25415 1.26050 1.28529 1.29415 1.29941 1.30839 1.32245 1.33617 1.34264 1.35093 1.35665 1.37456 1.39758 1.40040 1.40836 1.42470 1.43650 1.44534 1.46069 1.46707 1.47701 1.48047 1.49193 1.50188 1.50704 1.51364 1.51946 1.52684 1.52855 1.53239 1.53674 1.54797 1.55558 1.56630 1.57193 1.57637 1.58006 1.59166 1.60079 1.60655 1.61086 1.61718 1.61845 1.62638 1.63758 1.64420 1.65641 1.66200 1.66690 1.67372 1.67938 1.68428 1.69118 1.70243 1.70574 1.70987 1.71734 1.71934 1.73363 1.73412 1.74348 1.75652 1.76292 1.76589 1.77218 1.77986 1.78685 1.79236 1.80170 1.80409 1.81423 1.82200 1.82755 1.83807 1.84336 1.84815 1.85910 1.87747 1.88557 1.89508 1.90745 1.90955 1.91224 1.92296 1.93064 1.93506 1.94046 1.94439 1.95025 1.96550 1.96819 1.97130 1.97500 1.97876 1.99352 1.99552 2.00446 2.00886 2.03030 2.03393 2.03476 2.04147 2.05187 2.05379 2.06612 2.06773 2.07846 2.10124 2.10445 2.11799 2.12924 2.13692 2.15001 2.17338 2.18403 2.19420 2.19935 2.20188 2.20827 2.23439 2.26005 2.26659 2.27331 2.28118 2.28758 2.31482 2.32535 2.33499 2.33804 2.34304 2.35046 2.37331 2.39653 2.40835 2.41365 2.41815 2.43100 2.43948 2.44340 2.45704 2.46392 2.48251 2.49008 2.49722 2.50616 2.51488 2.52536 2.53508 2.54530 2.54581 2.56015 2.56723 2.58412 2.61444 2.63078 2.63262 2.64678 2.65141 2.66651 2.67722 2.68649 2.69533 2.70608 2.71522 2.72758 2.73798 2.74692 2.75177 2.75710 2.76164 2.77189 2.77684 2.77856 2.78666 2.79400 2.80030 2.80424 2.81287 2.82143 2.82348 2.82534 2.83246 2.84346 2.84737 2.85710 2.86071 2.86758 2.87742 2.88867 2.89829 2.90054 2.91171 2.91978 2.92296 2.92913 2.94335 2.94752 2.95338 2.96836 2.98492 2.99531 3.00301 3.01565 3.02571 3.05567 3.07481 3.07974 3.08871 3.11282 3.12089 3.13079 3.13294 3.14135 3.14345 3.16612 3.18850 3.21197 3.21995 3.23012 3.23834 3.25931 3.27324 3.32032 3.33695 3.34931 3.37465 3.38086 3.38870 3.40421 3.42651 3.43906 3.45582 3.53499 3.54356 3.55972 3.56567 3.60964 3.62006 3.62762 3.66718 3.67179 3.69168 3.72030 3.74483 3.80338 3.83096 3.84711 3.85801 3.86879 3.87923 3.99161 3.99579 4.02529 4.04088 4.04840 4.11053 4.12132 4.14622 4.15505 4.15911 4.18863 4.19926 4.26537 4.31865 4.34481 4.54068 4.58030 4.83995 4.86002 5.13334 5.15467 5.16103 5.25327 5.37175 5.44627 5.61877 5.88062 5.90105 9.77790 9.84260 23.54928 23.62916 23.64835 23.81441 23.84056 23.86165 23.90825 23.94940 23.95967 23.96604 23.97990 23.98359 24.00147 24.02612 24.07967 24.08310 24.09791 24.10240 24.19089 24.19663 24.19754 25.84522 26.02301 26.03361 26.24103 26.56914 26.63749 49.93503 49.99045 50.02642 215.77296 215.84694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.554561 0.511310 0.092401 -0.271743 -0.098042 0.173767 -0.356568 0.049312 -0.172156 -0.893119 0.261460 -0.507846 -1.262129 -0.350359 0.414968 -0.012510 -0.357889 -0.219148 -0.191161 -0.135449 -0.227036 0.122012 -0.086888 -0.341301 -0.208002 -0.068255 0.191492 0.225630 0.163901 0.156823 0.169374 0.170592 0.159147 0.172912 0.197193 0.213974 0.199326 0.209415 0.159620 0.168971 0.164337 0.180351 0.174454 0.169778 0.169269 0.163247 -0.00000 -2.5573 0.7926 1.9311 3.3010 -156.0637 -160.7011 -170.7151 -9.1636 4.2349 -12.5153 6.4296 1.7922 -8.2218 -9.1636 4.2349 -12.5153 -65.6062 11.9120 7.9561 8.1739 -35.9346 19.4963 1.7571 -27.4747 28.5375 20.6249 -5004.8107 -4110.4658 -2787.8946 -83.7358 -82.8778 -106.4700 10.9972 14.2230 -112.5149 -1515.0197 -1339.5917 -1171.0250 45.5846 96.6184 -17.8335 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 VALENTIN 2023-05-14T00:00:00.000 0 Wavefunction Permethrin-cis/CONF245 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.6990025 RMSD=2.027e-10 Dipole=-0.6946664,0.9000313,-0.6277403 Quadrupole=12.0417587,-0.7388394,-11.3029193,3.4344856,4.0065077,3.0665392 PG=C01 [X(C21H20Cl2O3)] 0 -1.6127193199 1.1657143486 3.6857204902 0 0.032965025 -1.0690836626 2.7386984732 0 0.59474773 2.5794672646 -0.3772130568 0 -0.2218762564 1.9366783524 -2.386962894 0 1.6951413619 -2.5477573017 -0.2555009714 0 -2.8951227595 1.5871778315 -0.7787330293 0 -2.1853747617 1.6388221428 0.5792348179 0 -1.730295168 2.5169874852 -0.596394071 0 -4.2716368599 2.2229092245 -0.8289451098 0 -2.7718860984 0.34725581 -1.6441827761 0 -1.3278427337 0.5387676682 1.0406518295 0 -0.3997413437 2.2980151408 -1.2394927247 0 -1.0252231889 0.2592132171 2.3064067992 0 1.981484778 2.3734524932 -0.7935536564 0 2.4994167056 1.0708017508 -0.2414743049 0 1.8389663797 -0.1240748807 -0.5531891614 0 3.6286961547 1.0491414723 0.5761932681 0 2.3105086571 -1.3246887239 -0.0361710196 0 4.102979205 -0.1687699407 1.0722280774 0 3.4488308038 -1.3574182222 0.7732105188 0 0.5752857655 -2.6226024888 -1.0894604339 0 -0.6544958918 -2.9140766482 -0.5095586207 0 0.7136288711 -2.4841109485 -2.4678038789 0 -1.7708239969 -3.0721701385 -1.3307777286 0 -0.4110953031 -2.6336855503 -3.2780357269 0 -1.6529323207 -2.9291336269 -2.7128596091 0 -2.7083619699 2.1796884893 1.3580573703 0 -1.943649541 3.5750102863 -0.4747583167 0 -5.0334314623 1.5061381697 -0.5072249491 0 -4.3338864234 3.1024253156 -0.1830830849 0 -4.5082345115 2.5328314925 -1.8518127224 0 -3.0118304886 0.5936239538 -2.6823271064 0 -1.7771981819 -0.0944351353 -1.633082508 0 -3.4822746637 -0.4109704321 -1.3034791784 0 -0.8750816713 -0.1037612852 0.2952232874 0 2.0318812417 2.4018069636 -1.8817805572 0 2.5291913412 3.2198023706 -0.3841489656 0 0.9624294719 -0.1095912294 -1.1849281056 0 4.1343175404 1.9752228404 0.8249897392 0 4.982097604 -0.1887791887 1.7061586472 0 3.7954834601 -2.3068808298 1.1634061786 0 -0.7271309249 -3.0120479859 0.5662709909 0 1.6853048425 -2.2569462541 -2.8896466439 0 -2.7334422452 -3.2955908018 -0.8857491856 0 -0.3139204051 -2.5222709291 -4.3518908337 0 -2.5245685003 -3.0419554886 -3.3469407737 Gaussian 16 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6127,1.1657,3.6857;.033,-1.0691,2.7387;.5947,2.5795,-.3772;-.2219,1.9367,-2.387;1.6951,-2.5478,-.2555;-2.8951,1.5872,-.7787;-2.1854,1.6388,.5792;-1.7303,2.517,-.5964;-4.2716,2.2229,-.8289;-2.7719,.3473,-1.6442;-1.3278,.5388,1.0407;-.3997,2.298,-1.2395;-1.0252,.2592,2.3064;1.9815,2.3735,-.7936;2.4994,1.0708,-.2415;1.839,-.1241,-.5532;3.6287,1.0491,.5762;2.3105,-1.3247,-.0362;4.103,-.1688,1.0722;3.4488,-1.3574,.7732;.5753,-2.6226,-1.0895;-.6545,-2.9141,-.5096;.7136,-2.4841,-2.4678;-1.7708,-3.0722,-1.3308;-.4111,-2.6337,-3.278;-1.6529,-2.9291,-2.7129;-2.7084,2.1797,1.3581;-1.9437,3.575,-.4748;-5.0334,1.5061,-.5072;-4.3339,3.1024,-.1831;-4.5082,2.5328,-1.8518;-3.0118,.5936,-2.6823;-1.7772,-.0944,-1.6331;-3.4823,-.411,-1.3035;-.8751,-.1038,.2952;2.0319,2.4018,-1.8818;2.5292,3.2198,-.3841;.9624,-.1096,-1.1849;4.1343,1.9752,.825;4.9821,-.1888,1.7062;3.7955,-2.3069,1.1634;-.7271,-3.012,.5663;1.6853,-2.2569,-2.8896;-2.7334,-3.2956,-.8857;-.3139,-2.5223,-4.3519;-2.5246,-3.042,-3.3469; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Permethrin-cis/ CONF245 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2742.1706433534 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0615400996 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.932482 0.000000 4.835187 4.830779 0.000000 6.277445 5.947433 2.262553 0.000000 6.345474 3.730219 5.245390 5.322429 0.000000 4.664069 5.291668 3.650350 3.139236 6.200160 0.000000 3.194060 4.113036 3.086857 3.569646 5.769111 1.533129 0.000000 4.491800 5.204982 2.336187 2.412099 6.123844 1.501538 1.536351 0.000000 5.345064 6.488058 4.900295 4.348552 7.660975 1.517059 2.583915 2.568848 0.000000 5.515561 5.392852 4.233462 3.095244 5.501261 1.517102 2.637371 2.624978 2.536127 0.000000 2.733241 2.705614 3.141839 3.863400 4.510552 2.620247 1.469145 2.599085 3.872680 3.054550 0.000000 5.197225 5.229780 1.346013 1.216095 5.370129 2.635245 2.632640 1.493954 3.894325 3.097791 3.025786 0.000000 1.751971 1.752430 3.899962 5.048463 4.673632 3.844230 2.496477 3.744452 4.921965 4.320387 1.331114 4.137795 0.000000 5.868631 5.303262 1.462471 2.754002 4.958810 4.939610 4.448252 3.719783 6.255034 5.236753 4.205000 2.423797 4.808332 0.000000 5.686961 4.420851 2.433570 3.571876 3.706889 5.445764 4.789935 4.484182 6.893449 5.502522 4.071219 3.302607 4.424190 1.506633 0.000000 5.616587 3.871848 2.981306 3.443327 2.446128 5.038934 4.537126 4.440350 6.551629 4.761552 3.606712 3.368879 4.065437 2.513112 1.400390 0.000000 6.095505 4.700275 3.529267 4.939122 4.167497 6.684723 5.843899 5.678761 8.109711 6.811033 5.004346 4.591809 5.027583 2.518593 1.394389 2.419726 0.000000 5.953680 3.598950 4.278151 4.751390 1.386607 6.010737 5.419787 5.603608 7.519214 5.586755 4.227247 4.681605 4.373045 3.789213 2.411682 1.389652 2.783465 0.000000 6.424983 4.489176 4.686297 5.924803 3.635949 7.448680 6.561542 6.635110 8.914527 7.410057 5.476809 5.630593 5.291959 3.800628 2.415319 2.787424 1.397964 2.403674 0.000000 6.361462 3.951508 4.996832 5.857633 2.355967 7.164141 6.384305 6.611368 8.659750 6.888180 5.146227 5.676678 4.998134 4.304329 2.797718 2.423249 2.421301 1.397121 1.389319 0.000000 6.476192 4.166813 5.250639 4.806872 1.398273 5.464663 5.344673 5.654574 6.858536 4.509028 4.260697 5.018532 4.732695 5.198608 4.250011 2.850810 5.057610 2.409356 4.810282 3.650684 0.000000 5.929861 3.798391 5.635348 5.219352 2.391554 5.035291 4.925236 5.537268 6.290814 4.050556 3.844305 5.269118 4.258740 5.914982 5.089036 3.742107 5.935629 3.397279 5.715971 4.572305 1.390542 0.000000 7.523230 5.438131 5.479464 4.519412 2.421095 5.696617 5.889588 5.872472 7.049452 4.565502 5.061093 5.061331 5.774298 5.292116 4.558836 3.240664 5.499764 3.131633 5.420362 4.388045 1.392174 2.427212 0.000000 6.568860 4.881255 6.200502 5.348208 3.666626 4.824762 5.100338 5.637344 5.877395 3.576705 4.342670 5.543202 4.988301 6.635001 6.048616 4.725092 7.055251 4.624605 6.978949 5.883191 2.400953 1.394842 2.794843 0.000000 8.023294 6.232677 6.050079 4.660262 3.685015 5.498417 6.023365 5.954907 6.669958 4.138698 5.436538 5.336427 6.319178 6.080175 5.604910 4.334249 6.688663 4.430608 6.736280 5.739380 2.400611 2.793265 1.394221 2.415149 0.000000 7.596790 6.001793 6.391556 5.082348 4.170570 5.067638 5.655758 5.843428 6.078675 3.623376 5.120632 5.573543 5.979349 6.708960 6.272897 4.972513 7.385130 5.044578 7.421389 6.375811 2.773868 2.419016 2.420477 1.394456 1.396020 0.000000 2.765247 4.469403 3.752535 4.501871 6.659066 2.225269 1.082874 2.211395 2.688620 3.517853 2.167764 3.477211 2.724068 5.163491 5.559594 5.444115 6.484424 6.278025 7.210501 7.124899 6.311472 5.801103 6.935291 5.974180 7.066779 6.617126 0.000000 4.819108 5.983387 2.728384 3.050436 7.125809 2.224675 2.217692 1.086153 2.715355 3.531562 3.448834 2.144572 4.424127 4.117287 5.105519 5.291273 6.207701 6.503635 7.278103 7.413847 6.718132 6.615994 6.909870 6.704301 6.982477 6.884584 2.427122 0.000000 5.421988 6.544934 5.731085 5.183613 7.859461 2.157000 3.051135 3.455500 1.094347 2.783930 4.130752 4.757559 5.053423 7.074127 7.550096 7.063254 8.741573 7.884728 9.421995 9.043685 6.988791 6.222008 7.265993 5.681879 6.795699 5.997019 3.055961 3.718607 0.000000 5.111090 6.708777 4.960101 4.808813 8.263110 2.172744 2.709126 2.700417 1.092960 3.487924 4.135960 4.152177 5.022815 6.386548 7.129161 6.975055 8.258038 7.985544 9.135493 9.020831 7.595883 7.059943 7.868084 6.783223 7.607233 7.068733 2.422579 2.453904 1.772728 0.000000 6.396663 7.393854 5.311972 4.360579 8.175724 2.155897 3.479213 3.048487 1.094664 2.799064 4.738938 4.160504 5.881454 6.577368 7.337431 7.002323 8.620104 8.041907 9.486921 9.237948 7.280238 6.806009 7.267531 6.259468 6.746374 6.223119 3.696961 3.091846 1.771397 1.771861 0.000000 6.544985 6.436062 4.718531 3.110447 6.157381 2.150451 3.523245 3.113322 2.770687 1.093624 4.086489 3.436529 5.380140 5.627473 6.046429 5.345891 7.410941 6.245747 8.080745 7.582048 5.074322 4.752043 4.837098 4.099369 4.187388 3.775892 4.351138 3.860445 3.106545 3.779965 2.586408 0.000000 5.468519 4.831056 3.788547 2.666980 4.469190 2.192599 2.839918 2.810062 3.498421 1.088402 2.784191 2.788569 4.026178 4.574164 4.645835 3.774082 5.950829 4.557740 6.473076 5.890395 3.495903 3.236224 3.551272 2.993048 3.319624 3.035931 3.871127 3.851526 3.799006 4.342703 3.795910 1.760300 0.000000 5.556373 5.397150 5.140311 4.161200 5.698224 2.147720 3.070539 3.484586 2.790268 1.093452 3.322428 4.104231 4.417864 6.153511 6.253330 5.381529 7.498733 5.999774 7.952278 7.297166 4.626113 3.859039 4.822776 3.164142 4.274515 3.416722 3.793973 4.352262 2.591412 3.784769 3.165317 1.769675 1.765253 0.000000 3.694746 2.779742 3.132457 3.432811 3.589214 2.844859 2.198665 2.897360 4.267756 2.750014 1.083282 2.889608 2.049183 3.934717 3.613154 2.843637 4.657483 3.427604 5.038755 4.527289 3.219546 2.931587 3.977988 3.501098 4.402724 4.199565 3.115233 3.907438 4.530736 4.740437 4.976061 3.730663 2.128912 3.073708 0.000000 6.768169 6.114865 2.088214 2.356051 5.220763 5.114265 4.942063 3.977368 6.393341 5.230087 4.826932 2.517160 5.610482 1.089762 2.163508 2.860498 3.228182 4.167815 4.429840 4.815444 5.290948 6.112138 5.094449 6.687944 5.768349 6.533565 5.745937 4.377324 7.253294 6.625665 6.541497 5.417511 4.560939 6.217078 4.412216 0.000000 6.159427 5.863264 2.037682 3.636763 5.828974 5.678410 5.065051 4.322294 6.887881 6.159597 4.908637 3.187468 5.351452 1.088073 2.153937 3.418552 2.615901 4.563037 4.010021 4.810007 6.200718 6.912023 6.338179 7.679528 7.161228 7.792462 5.616857 4.487838 7.755324 6.867026 7.221588 6.548386 5.575751 7.082754 4.805902 1.777452 0.000000 5.655176 4.144801 2.831718 2.652298 2.710232 4.233761 4.009725 3.807368 5.741318 3.790084 3.258669 2.766777 4.034377 2.712407 2.155403 1.080565 3.398998 2.147888 3.867985 3.401995 2.544449 3.306919 2.710353 4.033463 3.555098 4.138177 5.018196 4.746148 6.246616 6.274688 6.111898 4.304818 2.776082 4.456487 2.359519 2.817171 3.765747 0.000000 6.470511 5.454464 3.786682 5.412444 5.251132 7.220494 6.333409 6.058673 8.570701 7.512838 5.652000 4.992391 5.635614 2.722675 2.151331 3.402215 1.084057 3.867466 2.158429 3.402803 6.121423 6.972733 6.513775 8.061898 7.664048 8.370266 6.866457 6.417971 9.275907 8.602167 9.064762 8.079450 6.728419 8.260555 5.449487 3.453812 2.363773 4.295008 0.000000 7.017473 5.131763 5.590390 6.953600 4.496328 8.448628 7.482162 7.594678 9.893159 8.463828 6.386515 6.620060 6.053833 4.670896 3.397576 3.871448 2.154290 3.385763 1.084028 2.141732 5.758383 6.641373 6.396119 7.945997 7.739915 8.429762 8.054439 8.178538 10.396280 10.059265 10.494414 9.152805 7.539729 8.986261 6.025323 5.318667 4.690902 4.952008 2.485577 0.000000 6.904321 4.262656 6.041077 6.837550 2.546126 7.981216 7.188915 7.543264 9.463979 7.619537 5.861847 6.676743 5.579471 5.387560 3.881007 3.396955 3.411088 2.146820 2.162033 1.083467 3.942685 4.792683 4.766018 6.147390 6.126052 6.715495 7.903619 8.379611 9.761140 9.856991 10.073038 8.339192 6.615893 7.914908 5.236569 5.878367 5.877300 4.285901 4.308799 2.487768 0.000000 5.288566 3.012025 5.822591 5.785047 2.599669 5.259477 4.874140 5.738324 6.474174 4.511325 3.632380 5.618250 3.717268 6.179752 5.266187 4.022243 5.955383 3.526666 5.627627 4.496585 2.142289 1.082720 3.400017 2.166034 3.875788 3.408325 5.613050 6.778864 6.333295 7.138417 7.133692 5.364151 3.801613 4.225209 2.924635 6.550949 7.095272 3.787554 6.969468 6.470354 4.616045 0.000000 8.113385 5.984941 5.558105 4.634276 2.650168 6.341417 6.495561 6.302045 7.733094 5.310330 5.687031 5.274287 6.377852 5.091357 4.330069 3.167299 5.169046 3.066318 5.089409 4.163616 2.146280 3.401662 1.083379 3.878078 2.165103 3.409827 7.551889 7.280983 8.060903 8.501707 7.898038 5.498346 4.271339 5.712043 4.619002 4.779110 6.081483 2.835445 6.140639 6.022257 4.569747 4.281751 0.000000 6.485183 5.074147 6.771393 5.994852 4.535286 4.886617 5.176387 5.905599 5.729146 3.721160 4.515422 6.071221 5.073904 7.374082 6.845677 5.574588 7.841606 5.481576 7.768355 6.687986 3.382616 2.146879 3.878620 1.083790 3.399184 2.154095 5.917261 6.928048 5.337587 6.632479 6.168766 4.293155 3.423493 3.009366 3.877625 7.494046 8.390308 4.888719 8.824638 8.712050 6.914004 2.492798 4.961826 0.000000 8.938194 7.246278 6.530810 4.873566 4.562608 6.026411 6.718113 6.442360 7.112763 4.648383 6.283113 5.738427 7.250899 6.472925 6.141707 4.981606 7.251567 5.191076 7.380314 6.463888 3.382929 3.877244 2.146415 3.398835 1.083984 2.155206 7.774656 7.407092 7.299542 8.073184 7.028280 4.446905 3.927784 4.877384 5.268753 5.987552 7.536423 4.180879 8.174005 8.378124 6.881286 4.959732 2.491075 4.297237 0.000000 8.245864 6.889717 7.081653 5.568729 5.254254 5.306776 6.118790 6.252857 6.091909 3.800961 5.788324 6.121398 6.716107 7.493393 7.197161 5.946386 8.366046 6.106404 8.468095 7.449484 3.857612 3.400627 3.401469 2.152663 2.153648 1.083761 7.031099 7.236790 5.919758 7.144021 6.103162 3.727811 3.490523 3.466269 4.961769 7.248619 8.574861 5.043036 9.322974 9.488122 7.799142 4.306379 4.306784 2.483027 2.483337 0.000000 C21H20Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2267,-2.8212,-2.0942;.4386,-1.642,-2.4184;-.7495,-1.3012,2.2516;-.9044,.8902,2.7928;2.9044,.7229,-.9211;-3.1129,.9088,.5619;-2.671,-.4444,-.0073;-2.6486,-.1649,1.5033;-4.6043,1.1845,.527;-2.2659,2.1421,.3109;-1.4056,-.5944,-.7386;-1.3539,-.0986,2.2459;-1.12,-1.5474,-1.6229;.5643,-1.4379,2.8795;1.6442,-1.4193,1.8291;1.7573,-.3173,.9724;2.5281,-2.4907,1.7055;2.747,-.3042,-.003;3.5313,-2.4539,.7326;3.6452,-1.3673,-.1256;2.0815,1.8512,-.8496;1.1503,2.0477,-1.8634;2.2522,2.7833,.1703;.3737,3.2063,-1.8554;1.463,3.9326,.1741;.5251,4.1472,-.8374;-3.472,-1.1011,-.3231;-3.4047,-.7006,2.0698;-4.891,1.6028,-.4428;-5.187,.275,.6938;-4.8733,1.9095,1.3018;-2.5023,2.9119,1.0509;-1.1953,1.9534,.3642;-2.489,2.5459,-.6805;-.6123,.1157,-.5387;.6929,-.6378,3.6081;.5337,-2.3953,3.3955;1.0722,.5132,1.0649;2.4346,-3.3478,2.3626;4.2214,-3.2843,.6359;4.4076,-1.332,-.8947;1.0414,1.3008,-2.6397;2.9863,2.6017,.9462;-.3569,3.3645,-2.6401;1.5852,4.6613,.9673;-.0876,5.0411,-.8285; 0.1916563 0.1714215 0.1458563 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 708 RedAO= T EigKep= 1.24D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.67D-07 NBFU= 704 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= 733 733 733 733 733 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.69900246885 -1958.69900247 1 1.952066123760e+03 -1.008961101455e+04 3.436723643097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7233 262.49 0.0405 0.000 99 109 -0.13462 102 103 0.66756 -1958.52542406 2 Singlet-A 4.9689 249.52 0.0040 0.000 101 103 0.64992 101 106 0.12608 101 108 0.12681 102 104 -0.13685 3 Singlet-A 5.0469 245.66 0.0529 0.000 99 103 -0.10080 100 103 -0.10787 101 103 -0.11062 102 104 -0.44085 102 105 0.45113 4 Singlet-A 5.0868 243.74 0.0081 0.000 101 104 0.12345 101 105 0.39840 101 106 0.32511 101 107 0.22031 102 104 0.27650 102 105 0.24079 5 Singlet-A 5.1285 241.75 0.0056 0.000 100 103 -0.11210 101 103 0.12276 101 105 -0.22237 101 106 -0.14520 101 107 -0.10821 102 104 0.41075 102 105 0.28187 102 106 -0.30109 6 Singlet-A 5.2257 237.26 0.0282 0.000 99 109 -0.10694 100 103 0.11213 101 105 -0.10530 101 106 -0.13027 102 104 0.14813 102 105 0.27928 102 106 0.44790 102 107 -0.30076 102 108 -0.11858 7 Singlet-A 5.3108 233.46 0.0634 0.000 100 103 -0.12788 101 103 0.17608 101 104 0.48285 101 105 0.16482 101 106 -0.18221 101 108 -0.25756 102 105 -0.15265 102 107 -0.15363 102 108 -0.12111 8 Singlet-A 5.3375 232.29 0.0077 0.000 98 104 -0.10475 100 103 0.37001 100 105 0.12331 100 106 -0.11260 101 105 0.11079 101 106 -0.15319 101 107 -0.11917 101 108 -0.14456 102 105 0.20316 102 107 0.36341 9 Singlet-A 5.3779 230.54 0.0231 0.000 100 103 -0.26290 101 104 0.13674 101 105 -0.15859 102 106 0.37822 102 107 0.44934 10 Singlet-A 5.4202 228.74 0.0278 0.000 100 103 -0.22147 101 104 -0.33041 101 105 0.43248 101 106 -0.26086 101 107 -0.20944 101 108 -0.10452 PT62331S 2023-05-14T04:58:57.000 -101.57197 -101.56877 -19.17887 -19.17004 -19.12833 -10.32015 -10.28483 -10.24520 -10.23984 -10.23227 -10.19973 -10.19821 -10.19641 -10.19553 -10.19246 -10.18070 -10.18056 -10.17999 -10.17983 -10.17888 -10.17673 -10.17658 -10.17588 -10.17410 -10.15746 -10.15614 -9.48638 -9.48348 -7.25111 -7.24831 -7.24111 -7.24084 -7.23809 -7.23786 -1.11835 -1.08406 -1.03477 -0.92124 -0.88996 -0.87281 -0.85958 -0.84169 -0.79226 -0.77149 -0.76534 -0.75695 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0.17554 0.17766 0.17906 0.18179 0.18503 0.18623 0.19010 0.19270 0.19711 0.19928 0.19996 0.20458 0.20545 0.20848 0.20945 0.21205 0.21298 0.21357 0.21862 0.22075 0.22191 0.22507 0.22599 0.22788 0.23180 0.23374 0.23731 0.23763 0.23975 0.24275 0.24464 0.24758 0.25145 0.25514 0.25604 0.25680 0.25869 0.26078 0.26553 0.26705 0.26967 0.27138 0.27434 0.27663 0.27729 0.28393 0.28432 0.28910 0.29040 0.29267 0.29538 0.29764 0.29850 0.30161 0.30652 0.31001 0.31424 0.31436 0.32000 0.32445 0.32586 0.32794 0.33217 0.33442 0.34100 0.34211 0.34389 0.34827 0.35317 0.35582 0.35877 0.36587 0.36740 0.37114 0.37364 0.37912 0.38618 0.38926 0.39642 0.39995 0.40067 0.40408 0.40752 0.41047 0.43007 0.43399 0.43751 0.44856 0.45108 0.45570 0.46632 0.46725 0.47831 0.48242 0.48726 0.49411 0.50570 0.51014 0.51769 0.52631 0.53034 0.53780 0.53860 0.54223 0.54625 0.54804 0.55359 0.56088 0.56284 0.56929 0.57038 0.57715 0.58337 0.58471 0.59407 0.59623 0.59956 0.61188 0.61291 0.61641 0.62408 0.62663 0.62811 0.63302 0.64191 0.64654 0.64791 0.65977 0.66006 0.66491 0.66742 0.67214 0.67505 0.67846 0.68464 0.68945 0.69036 0.69628 0.69889 0.70235 0.70720 0.70823 0.71240 0.71689 0.71782 0.72058 0.72104 0.73191 0.73433 0.73542 0.73922 0.74680 0.74813 0.75690 0.76132 0.76347 0.76916 0.77803 0.77951 0.78536 0.78871 0.79092 0.79874 0.80274 0.80929 0.81247 0.81740 0.82819 0.83149 0.83866 0.84491 0.85020 0.85495 0.85723 0.86035 0.86681 0.86885 0.87352 0.88292 0.88561 0.89291 0.89514 0.90538 0.90889 0.91903 0.93068 0.93660 0.94432 0.94794 0.95386 0.96129 0.96460 0.96680 0.97414 0.98688 0.99495 0.99956 1.00595 1.01080 1.01820 1.02320 1.02613 1.03619 1.04425 1.05058 1.05232 1.05545 1.06783 1.06919 1.07748 1.08403 1.09078 1.09607 1.10427 1.11052 1.12184 1.12645 1.14008 1.14894 1.15237 1.16060 1.16766 1.17305 1.18604 1.20111 1.20853 1.21493 1.23074 1.24252 1.25415 1.26050 1.28529 1.29415 1.29941 1.30839 1.32245 1.33617 1.34264 1.35093 1.35665 1.37456 1.39758 1.40040 1.40836 1.42470 1.43650 1.44534 1.46069 1.46707 1.47701 1.48047 1.49193 1.50188 1.50704 1.51364 1.51946 1.52684 1.52855 1.53239 1.53674 1.54797 1.55558 1.56630 1.57193 1.57637 1.58006 1.59166 1.60079 1.60655 1.61086 1.61718 1.61845 1.62638 1.63758 1.64420 1.65641 1.66200 1.66690 1.67372 1.67938 1.68428 1.69118 1.70243 1.70574 1.70987 1.71734 1.71934 1.73363 1.73412 1.74348 1.75652 1.76292 1.76589 1.77218 1.77986 1.78685 1.79236 1.80170 1.80409 1.81423 1.82200 1.82755 1.83807 1.84336 1.84815 1.85910 1.87747 1.88557 1.89508 1.90745 1.90955 1.91224 1.92296 1.93064 1.93506 1.94046 1.94439 1.95025 1.96550 1.96819 1.97130 1.97500 1.97876 1.99352 1.99552 2.00446 2.00886 2.03030 2.03393 2.03476 2.04147 2.05187 2.05379 2.06612 2.06773 2.07846 2.10124 2.10445 2.11799 2.12924 2.13692 2.15001 2.17338 2.18403 2.19420 2.19935 2.20188 2.20827 2.23439 2.26005 2.26659 2.27331 2.28118 2.28758 2.31482 2.32535 2.33499 2.33804 2.34304 2.35046 2.37331 2.39653 2.40835 2.41365 2.41815 2.43100 2.43948 2.44340 2.45704 2.46392 2.48251 2.49008 2.49722 2.50616 2.51488 2.52536 2.53508 2.54530 2.54581 2.56015 2.56723 2.58412 2.61444 2.63078 2.63262 2.64678 2.65141 2.66651 2.67722 2.68649 2.69533 2.70608 2.71522 2.72758 2.73798 2.74692 2.75177 2.75710 2.76164 2.77189 2.77684 2.77856 2.78666 2.79400 2.80030 2.80424 2.81287 2.82143 2.82348 2.82534 2.83246 2.84346 2.84737 2.85710 2.86071 2.86758 2.87742 2.88867 2.89829 2.90054 2.91171 2.91978 2.92296 2.92913 2.94335 2.94752 2.95338 2.96836 2.98492 2.99531 3.00301 3.01565 3.02571 3.05567 3.07481 3.07974 3.08871 3.11282 3.12089 3.13079 3.13294 3.14135 3.14345 3.16612 3.18850 3.21197 3.21995 3.23012 3.23834 3.25931 3.27324 3.32032 3.33695 3.34931 3.37465 3.38086 3.38870 3.40421 3.42651 3.43906 3.45582 3.53499 3.54356 3.55972 3.56567 3.60964 3.62006 3.62762 3.66718 3.67179 3.69168 3.72030 3.74483 3.80338 3.83096 3.84711 3.85801 3.86879 3.87923 3.99161 3.99579 4.02529 4.04088 4.04840 4.11053 4.12132 4.14622 4.15505 4.15911 4.18863 4.19926 4.26537 4.31865 4.34481 4.54068 4.58030 4.83995 4.86002 5.13334 5.15467 5.16103 5.25327 5.37175 5.44627 5.61877 5.88062 5.90105 9.77790 9.84260 23.54928 23.62916 23.64835 23.81441 23.84056 23.86165 23.90825 23.94940 23.95967 23.96604 23.97990 23.98359 24.00147 24.02612 24.07967 24.08310 24.09791 24.10240 24.19089 24.19663 24.19754 25.84522 26.02301 26.03361 26.24103 26.56914 26.63749 49.93503 49.99045 50.02642 215.77296 215.84695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.554561 0.511310 0.092401 -0.271743 -0.098042 0.173767 -0.356568 0.049312 -0.172156 -0.893119 0.261460 -0.507846 -1.262129 -0.350359 0.414968 -0.012510 -0.357889 -0.219148 -0.191161 -0.135449 -0.227036 0.122012 -0.086888 -0.341301 -0.208002 -0.068255 0.191492 0.225630 0.163901 0.156823 0.169374 0.170592 0.159147 0.172912 0.197193 0.213974 0.199326 0.209415 0.159620 0.168971 0.164337 0.180351 0.174454 0.169778 0.169269 0.163247 -0.00000 -2.5573 0.7926 1.9311 3.3010 -156.0637 -160.7011 -170.7151 -9.1636 4.2349 -12.5153 6.4296 1.7922 -8.2218 -9.1636 4.2349 -12.5153 -65.6062 11.9120 7.9561 8.1739 -35.9346 19.4963 1.7571 -27.4747 28.5375 20.6249 -5004.8107 -4110.4658 -2787.8946 -83.7358 -82.8778 -106.4701 10.9972 14.2230 -112.5149 -1515.0197 -1339.5917 -1171.0250 45.5846 96.6184 -17.8335 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 VALENTIN 2023-05-14T00:00:00.000 0 Electronic spectrum Permethrin-cis/ CONF245 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.6990025 RMSD=4.829e-09 PG=C01[X(C21H20Cl2O3)] 0 -1.6127193199 1.1657143486 3.6857204902 0 0.032965025 -1.0690836626 2.7386984732 0 0.59474773 2.5794672646 -0.3772130568 0 -0.2218762564 1.9366783524 -2.386962894 0 1.6951413619 -2.5477573017 -0.2555009714 0 -2.8951227595 1.5871778315 -0.7787330293 0 -2.1853747617 1.6388221428 0.5792348179 0 -1.730295168 2.5169874852 -0.596394071 0 -4.2716368599 2.2229092245 -0.8289451098 0 -2.7718860984 0.34725581 -1.6441827761 0 -1.3278427337 0.5387676682 1.0406518295 0 -0.3997413437 2.2980151408 -1.2394927247 0 -1.0252231889 0.2592132171 2.3064067992 0 1.981484778 2.3734524932 -0.7935536564 0 2.4994167056 1.0708017508 -0.2414743049 0 1.8389663797 -0.1240748807 -0.5531891614 0 3.6286961547 1.0491414723 0.5761932681 0 2.3105086571 -1.3246887239 -0.0361710196 0 4.102979205 -0.1687699407 1.0722280774 0 3.4488308038 -1.3574182222 0.7732105188 0 0.5752857655 -2.6226024888 -1.0894604339 0 -0.6544958918 -2.9140766482 -0.5095586207 0 0.7136288711 -2.4841109485 -2.4678038789 0 -1.7708239969 -3.0721701385 -1.3307777286 0 -0.4110953031 -2.6336855503 -3.2780357269 0 -1.6529323207 -2.9291336269 -2.7128596091 0 -2.7083619699 2.1796884893 1.3580573703 0 -1.943649541 3.5750102863 -0.4747583167 0 -5.0334314623 1.5061381697 -0.5072249491 0 -4.3338864234 3.1024253156 -0.1830830849 0 -4.5082345115 2.5328314925 -1.8518127224 0 -3.0118304886 0.5936239538 -2.6823271064 0 -1.7771981819 -0.0944351353 -1.633082508 0 -3.4822746637 -0.4109704321 -1.3034791784 0 -0.8750816713 -0.1037612852 0.2952232874 0 2.0318812417 2.4018069636 -1.8817805572 0 2.5291913412 3.2198023706 -0.3841489656 0 0.9624294719 -0.1095912294 -1.1849281056 0 4.1343175404 1.9752228404 0.8249897392 0 4.982097604 -0.1887791887 1.7061586472 0 3.7954834601 -2.3068808298 1.1634061786 0 -0.7271309249 -3.0120479859 0.5662709909 0 1.6853048425 -2.2569462541 -2.8896466439 0 -2.7334422452 -3.2955908018 -0.8857491856 0 -0.3139204051 -2.5222709291 -4.3518908337 0 -2.5245685003 -3.0419554886 -3.3469407737 Gaussian 16 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6127,1.1657,3.6857;.033,-1.0691,2.7387;.5947,2.5795,-.3772;-.2219,1.9367,-2.387;1.6951,-2.5478,-.2555;-2.8951,1.5872,-.7787;-2.1854,1.6388,.5792;-1.7303,2.517,-.5964;-4.2716,2.2229,-.8289;-2.7719,.3473,-1.6442;-1.3278,.5388,1.0407;-.3997,2.298,-1.2395;-1.0252,.2592,2.3064;1.9815,2.3735,-.7936;2.4994,1.0708,-.2415;1.839,-.1241,-.5532;3.6287,1.0491,.5762;2.3105,-1.3247,-.0362;4.103,-.1688,1.0722;3.4488,-1.3574,.7732;.5753,-2.6226,-1.0895;-.6545,-2.9141,-.5096;.7136,-2.4841,-2.4678;-1.7708,-3.0722,-1.3308;-.4111,-2.6337,-3.278;-1.6529,-2.9291,-2.7129;-2.7084,2.1797,1.3581;-1.9437,3.575,-.4748;-5.0334,1.5061,-.5072;-4.3339,3.1024,-.1831;-4.5082,2.5328,-1.8518;-3.0118,.5936,-2.6823;-1.7772,-.0944,-1.6331;-3.4823,-.411,-1.3035;-.8751,-.1038,.2952;2.0319,2.4018,-1.8818;2.5292,3.2198,-.3841;.9624,-.1096,-1.1849;4.1343,1.9752,.825;4.9821,-.1888,1.7062;3.7955,-2.3069,1.1634;-.7271,-3.012,.5663;1.6853,-2.2569,-2.8896;-2.7334,-3.2956,-.8857;-.3139,-2.5223,-4.3519;-2.5246,-3.042,-3.3469; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Permethrin-cis/ CONF245 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1366 A 1210 A 1210 1762 1366 102 102 2742.1706433534 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0615400996 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.932482 0.000000 4.835187 4.830779 0.000000 6.277445 5.947433 2.262553 0.000000 6.345474 3.730219 5.245390 5.322429 0.000000 4.664069 5.291668 3.650350 3.139236 6.200160 0.000000 3.194060 4.113036 3.086857 3.569646 5.769111 1.533129 0.000000 4.491800 5.204982 2.336187 2.412099 6.123844 1.501538 1.536351 0.000000 5.345064 6.488058 4.900295 4.348552 7.660975 1.517059 2.583915 2.568848 0.000000 5.515561 5.392852 4.233462 3.095244 5.501261 1.517102 2.637371 2.624978 2.536127 0.000000 2.733241 2.705614 3.141839 3.863400 4.510552 2.620247 1.469145 2.599085 3.872680 3.054550 0.000000 5.197225 5.229780 1.346013 1.216095 5.370129 2.635245 2.632640 1.493954 3.894325 3.097791 3.025786 0.000000 1.751971 1.752430 3.899962 5.048463 4.673632 3.844230 2.496477 3.744452 4.921965 4.320387 1.331114 4.137795 0.000000 5.868631 5.303262 1.462471 2.754002 4.958810 4.939610 4.448252 3.719783 6.255034 5.236753 4.205000 2.423797 4.808332 0.000000 5.686961 4.420851 2.433570 3.571876 3.706889 5.445764 4.789935 4.484182 6.893449 5.502522 4.071219 3.302607 4.424190 1.506633 0.000000 5.616587 3.871848 2.981306 3.443327 2.446128 5.038934 4.537126 4.440350 6.551629 4.761552 3.606712 3.368879 4.065437 2.513112 1.400390 0.000000 6.095505 4.700275 3.529267 4.939122 4.167497 6.684723 5.843899 5.678761 8.109711 6.811033 5.004346 4.591809 5.027583 2.518593 1.394389 2.419726 0.000000 5.953680 3.598950 4.278151 4.751390 1.386607 6.010737 5.419787 5.603608 7.519214 5.586755 4.227247 4.681605 4.373045 3.789213 2.411682 1.389652 2.783465 0.000000 6.424983 4.489176 4.686297 5.924803 3.635949 7.448680 6.561542 6.635110 8.914527 7.410057 5.476809 5.630593 5.291959 3.800628 2.415319 2.787424 1.397964 2.403674 0.000000 6.361462 3.951508 4.996832 5.857633 2.355967 7.164141 6.384305 6.611368 8.659750 6.888180 5.146227 5.676678 4.998134 4.304329 2.797718 2.423249 2.421301 1.397121 1.389319 0.000000 6.476192 4.166813 5.250639 4.806872 1.398273 5.464663 5.344673 5.654574 6.858536 4.509028 4.260697 5.018532 4.732695 5.198608 4.250011 2.850810 5.057610 2.409356 4.810282 3.650684 0.000000 5.929861 3.798391 5.635348 5.219352 2.391554 5.035291 4.925236 5.537268 6.290814 4.050556 3.844305 5.269118 4.258740 5.914982 5.089036 3.742107 5.935629 3.397279 5.715971 4.572305 1.390542 0.000000 7.523230 5.438131 5.479464 4.519412 2.421095 5.696617 5.889588 5.872472 7.049452 4.565502 5.061093 5.061331 5.774298 5.292116 4.558836 3.240664 5.499764 3.131633 5.420362 4.388045 1.392174 2.427212 0.000000 6.568860 4.881255 6.200502 5.348208 3.666626 4.824762 5.100338 5.637344 5.877395 3.576705 4.342670 5.543202 4.988301 6.635001 6.048616 4.725092 7.055251 4.624605 6.978949 5.883191 2.400953 1.394842 2.794843 0.000000 8.023294 6.232677 6.050079 4.660262 3.685015 5.498417 6.023365 5.954907 6.669958 4.138698 5.436538 5.336427 6.319178 6.080175 5.604910 4.334249 6.688663 4.430608 6.736280 5.739380 2.400611 2.793265 1.394221 2.415149 0.000000 7.596790 6.001793 6.391556 5.082348 4.170570 5.067638 5.655758 5.843428 6.078675 3.623376 5.120632 5.573543 5.979349 6.708960 6.272897 4.972513 7.385130 5.044578 7.421389 6.375811 2.773868 2.419016 2.420477 1.394456 1.396020 0.000000 2.765247 4.469403 3.752535 4.501871 6.659066 2.225269 1.082874 2.211395 2.688620 3.517853 2.167764 3.477211 2.724068 5.163491 5.559594 5.444115 6.484424 6.278025 7.210501 7.124899 6.311472 5.801103 6.935291 5.974180 7.066779 6.617126 0.000000 4.819108 5.983387 2.728384 3.050436 7.125809 2.224675 2.217692 1.086153 2.715355 3.531562 3.448834 2.144572 4.424127 4.117287 5.105519 5.291273 6.207701 6.503635 7.278103 7.413847 6.718132 6.615994 6.909870 6.704301 6.982477 6.884584 2.427122 0.000000 5.421988 6.544934 5.731085 5.183613 7.859461 2.157000 3.051135 3.455500 1.094347 2.783930 4.130752 4.757559 5.053423 7.074127 7.550096 7.063254 8.741573 7.884728 9.421995 9.043685 6.988791 6.222008 7.265993 5.681879 6.795699 5.997019 3.055961 3.718607 0.000000 5.111090 6.708777 4.960101 4.808813 8.263110 2.172744 2.709126 2.700417 1.092960 3.487924 4.135960 4.152177 5.022815 6.386548 7.129161 6.975055 8.258038 7.985544 9.135493 9.020831 7.595883 7.059943 7.868084 6.783223 7.607233 7.068733 2.422579 2.453904 1.772728 0.000000 6.396663 7.393854 5.311972 4.360579 8.175724 2.155897 3.479213 3.048487 1.094664 2.799064 4.738938 4.160504 5.881454 6.577368 7.337431 7.002323 8.620104 8.041907 9.486921 9.237948 7.280238 6.806009 7.267531 6.259468 6.746374 6.223119 3.696961 3.091846 1.771397 1.771861 0.000000 6.544985 6.436062 4.718531 3.110447 6.157381 2.150451 3.523245 3.113322 2.770687 1.093624 4.086489 3.436529 5.380140 5.627473 6.046429 5.345891 7.410941 6.245747 8.080745 7.582048 5.074322 4.752043 4.837098 4.099369 4.187388 3.775892 4.351138 3.860445 3.106545 3.779965 2.586408 0.000000 5.468519 4.831056 3.788547 2.666980 4.469190 2.192599 2.839918 2.810062 3.498421 1.088402 2.784191 2.788569 4.026178 4.574164 4.645835 3.774082 5.950829 4.557740 6.473076 5.890395 3.495903 3.236224 3.551272 2.993048 3.319624 3.035931 3.871127 3.851526 3.799006 4.342703 3.795910 1.760300 0.000000 5.556373 5.397150 5.140311 4.161200 5.698224 2.147720 3.070539 3.484586 2.790268 1.093452 3.322428 4.104231 4.417864 6.153511 6.253330 5.381529 7.498733 5.999774 7.952278 7.297166 4.626113 3.859039 4.822776 3.164142 4.274515 3.416722 3.793973 4.352262 2.591412 3.784769 3.165317 1.769675 1.765253 0.000000 3.694746 2.779742 3.132457 3.432811 3.589214 2.844859 2.198665 2.897360 4.267756 2.750014 1.083282 2.889608 2.049183 3.934717 3.613154 2.843637 4.657483 3.427604 5.038755 4.527289 3.219546 2.931587 3.977988 3.501098 4.402724 4.199565 3.115233 3.907438 4.530736 4.740437 4.976061 3.730663 2.128912 3.073708 0.000000 6.768169 6.114865 2.088214 2.356051 5.220763 5.114265 4.942063 3.977368 6.393341 5.230087 4.826932 2.517160 5.610482 1.089762 2.163508 2.860498 3.228182 4.167815 4.429840 4.815444 5.290948 6.112138 5.094449 6.687944 5.768349 6.533565 5.745937 4.377324 7.253294 6.625665 6.541497 5.417511 4.560939 6.217078 4.412216 0.000000 6.159427 5.863264 2.037682 3.636763 5.828974 5.678410 5.065051 4.322294 6.887881 6.159597 4.908637 3.187468 5.351452 1.088073 2.153937 3.418552 2.615901 4.563037 4.010021 4.810007 6.200718 6.912023 6.338179 7.679528 7.161228 7.792462 5.616857 4.487838 7.755324 6.867026 7.221588 6.548386 5.575751 7.082754 4.805902 1.777452 0.000000 5.655176 4.144801 2.831718 2.652298 2.710232 4.233761 4.009725 3.807368 5.741318 3.790084 3.258669 2.766777 4.034377 2.712407 2.155403 1.080565 3.398998 2.147888 3.867985 3.401995 2.544449 3.306919 2.710353 4.033463 3.555098 4.138177 5.018196 4.746148 6.246616 6.274688 6.111898 4.304818 2.776082 4.456487 2.359519 2.817171 3.765747 0.000000 6.470511 5.454464 3.786682 5.412444 5.251132 7.220494 6.333409 6.058673 8.570701 7.512838 5.652000 4.992391 5.635614 2.722675 2.151331 3.402215 1.084057 3.867466 2.158429 3.402803 6.121423 6.972733 6.513775 8.061898 7.664048 8.370266 6.866457 6.417971 9.275907 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7.246278 6.530810 4.873566 4.562608 6.026411 6.718113 6.442360 7.112763 4.648383 6.283113 5.738427 7.250899 6.472925 6.141707 4.981606 7.251567 5.191076 7.380314 6.463888 3.382929 3.877244 2.146415 3.398835 1.083984 2.155206 7.774656 7.407092 7.299542 8.073184 7.028280 4.446905 3.927784 4.877384 5.268753 5.987552 7.536423 4.180879 8.174005 8.378124 6.881286 4.959732 2.491075 4.297237 0.000000 8.245864 6.889717 7.081653 5.568729 5.254254 5.306776 6.118790 6.252857 6.091909 3.800961 5.788324 6.121398 6.716107 7.493393 7.197161 5.946386 8.366046 6.106404 8.468095 7.449484 3.857612 3.400627 3.401469 2.152663 2.153648 1.083761 7.031099 7.236790 5.919758 7.144021 6.103162 3.727811 3.490523 3.466269 4.961769 7.248619 8.574861 5.043036 9.322974 9.488122 7.799142 4.306379 4.306784 2.483027 2.483337 0.000000 C21H20Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2267,-2.8212,-2.0942;.4386,-1.642,-2.4184;-.7495,-1.3012,2.2516;-.9044,.8902,2.7928;2.9044,.7229,-.9211;-3.1129,.9088,.5619;-2.671,-.4444,-.0073;-2.6486,-.1649,1.5033;-4.6043,1.1845,.527;-2.2659,2.1421,.3109;-1.4056,-.5944,-.7386;-1.3539,-.0986,2.2459;-1.12,-1.5474,-1.6229;.5643,-1.4379,2.8795;1.6442,-1.4193,1.8291;1.7573,-.3173,.9724;2.5281,-2.4907,1.7055;2.747,-.3042,-.003;3.5313,-2.4539,.7326;3.6452,-1.3673,-.1256;2.0815,1.8512,-.8496;1.1503,2.0477,-1.8634;2.2522,2.7833,.1703;.3737,3.2063,-1.8554;1.463,3.9326,.1741;.5251,4.1472,-.8374;-3.472,-1.1011,-.3231;-3.4047,-.7006,2.0698;-4.891,1.6028,-.4428;-5.187,.275,.6938;-4.8733,1.9095,1.3018;-2.5023,2.9119,1.0509;-1.1953,1.9534,.3642;-2.489,2.5459,-.6805;-.6123,.1157,-.5387;.6929,-.6378,3.6081;.5337,-2.3953,3.3955;1.0722,.5132,1.0649;2.4346,-3.3478,2.3626;4.2214,-3.2843,.6359;4.4076,-1.332,-.8947;1.0414,1.3008,-2.6397;2.9863,2.6017,.9462;-.3569,3.3645,-2.6401;1.5852,4.6613,.9673;-.0876,5.0411,-.8285; 0.1916563 0.1714215 0.1458563 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1210 RedAO= T EigKep= 1.35D-06 NBF= 1210 NBsUse= 1203 1.00D-06 EigRej= 9.53D-07 NBFU= 1203 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= 1362 1362 1362 1362 1362 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70451671843 -1958.78074705367 -0.076230335239 -1958.78048213803 0.000264915644 -1958.78122980891 -0.000747670879 -1958.78126543686 -0.000035627954 -1958.78126982913 -0.000004392266 -1958.78127039643 -0.000000567306 -1958.78127042053 -0.000000024097 -1958.78127042275 -0.000000002219 -1958.78127042351 -0.000000000764 -1958.78127042370 -0.000000000187 -1958.78127042 11 1.951725868629e+03 -1.008975711343e+04 3.437127729147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1883681556 LenY= 1881814234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.481257 -0.476101 -0.545773 -0.773300 -0.920120 0.315574 -0.285013 0.054695 -0.233147 -0.526388 0.439390 0.428999 -0.201567 0.088996 0.285704 -0.319159 -0.257123 0.462006 -0.196046 -0.215440 0.631770 -0.263976 -0.033720 -0.237593 -0.082676 -0.313361 0.156568 0.154794 0.156789 0.157815 0.158797 0.155269 0.268656 0.161307 0.380228 0.200038 0.147657 0.276291 0.158424 0.154707 0.157779 0.193730 0.162732 0.148124 0.155624 0.149294 -0.00000 -2.4941 0.7325 1.7864 3.1541 -155.5823 -160.6360 -170.2997 -8.6917 3.8639 -12.4113 6.5904 1.5366 -8.1270 -8.6917 3.8639 -12.4113 -62.9672 10.2921 6.1582 7.8511 -34.6944 18.3623 1.6601 -27.4334 27.8158 20.4765 -5001.8238 -4114.3342 -2782.3126 -76.4493 -84.0790 -101.4074 12.3836 12.8697 -108.4648 -1516.1876 -1335.3899 -1169.4685 43.8180 92.6361 -15.9807 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 VALENTIN 2023-05-14T00:00:00.000 0 Single Point Permethrin-cis/ CONF245 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7812704 RMSD=5.407e-09 Dipole=-0.6849613,0.8597414,-0.5758058 Quadrupole=11.6759964,-0.3835636,-11.2924328,3.1487941,3.8640946,3.0373778 PG=C01 [X(C21H20Cl2O3)] 0 -1.6127193199 1.1657143486 3.6857204902 0 0.032965025 -1.0690836626 2.7386984732 0 0.59474773 2.5794672646 -0.3772130568 0 -0.2218762564 1.9366783524 -2.386962894 0 1.6951413619 -2.5477573017 -0.2555009714 0 -2.8951227595 1.5871778315 -0.7787330293 0 -2.1853747617 1.6388221428 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