Gaussian 16 GINC-VELLON ALCAMI Optimization Alphacypermethrin CONF271 octanol EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5981,-5.234,-1.9871;-.0918,-6.2298,-1.7134;-.3287,.214,-1.129;-1.2894,-1.6059,-.2601;-1.5403,4.4249,1.8606;-1.297,2.3369,-3.4616;1.4897,-2.0897,1.0501;1.5747,-2.8091,-.2624;1.1008,-1.3557,-.2181;.4638,-2.4703,2.0886;2.8005,-1.6506,1.6592;.6736,-3.9098,-.6229;-.2911,-.9803,-.5122;1.0233,-4.9698,-1.3418;-1.6197,.7498,-1.4128;-2.1843,1.4734,-.2152;-1.4231,1.645,-2.5539;-1.5634,2.6316,.2421;-3.286,.9513,.446;-2.0561,3.2631,1.3747;-3.7722,1.5996,1.5735;-3.1601,2.747,2.0457;-.2229,4.7456,1.656;.059,6.0102,1.1623;.7991,3.8676,1.9948;1.382,6.4036,1.0137;2.1164,4.2696,1.8294;2.4137,5.5358,1.3415;2.5756,-2.893,-.669;1.8302,-.6424,-.5826;.1986,-1.601,2.6926;.8944,-3.2152,2.7597;-.4567,-2.8876,1.6902;3.2316,-2.4563,2.2563;2.6529,-.7906,2.3157;3.5324,-1.3695,.9005;-.3527,-3.8813,-.2826;-2.3091,-.0348,-1.7398;-.7113,3.04,-.2892;-3.7637,.0493,.0868;-4.6312,1.2006,2.0968;-3.5356,3.2507,2.9278;-.7498,6.6822,.9047;.5749,2.8836,2.3888;1.6026,7.3927,.6331;2.9151,3.5885,2.0932;3.4437,5.8444,1.2203; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476494/Gau-367645.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476494/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Alphacypermethrin CONF271 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7223 1.7231 1.3448 1.4263 1.2048 1.3609 1.3713 1.1483 1.4991 1.5161 1.5086 1.5106 1.5294 1.4675 1.0836 1.4713 1.0834 1.0912 1.0912 1.0864 1.0917 1.092 1.091 1.3277 1.0817 1.5088 1.4636 1.0945 1.3914 1.3869 1.3873 1.084 1.3885 1.0821 1.3912 1.3835 1.082 1.083 1.3866 1.3893 1.3882 1.0827 1.3872 1.0834 1.3874 1.0825 1.3892 1.0823 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.7615 120.698 121.3446 116.3164 121.567 114.779 112.6995 122.6957 114.7097 121.9855 111.7579 114.6406 122.2362 115.3128 121.9893 114.0351 113.6869 110.2003 109.099 114.8833 107.4132 107.6465 107.3131 110.4086 110.7384 112.1265 107.8047 107.7953 107.8057 124.7613 119.0479 116.189 122.271 110.1657 127.5632 113.502 124.4819 122.0161 111.1577 105.265 111.1127 112.0731 110.1999 106.869 119.5414 119.6786 120.7389 119.2575 120.2189 120.5199 119.3108 120.4122 120.2769 123.0604 116.4417 120.4502 120.6254 119.8989 119.4723 119.6134 119.7011 120.6841 117.5023 121.5014 120.9107 119.3632 119.9281 120.7069 119.0966 120.6985 120.2038 120.4083 119.3909 120.1996 120.6168 119.2958 120.0852 119.6 120.1989 120.2009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 5 5 -1 -2 180.8217 estimate D2E/DX2|estimate D2E/DX2 178.5091 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 3.2722 -176.5837 83.781 -154.6642 -39.335 -28.1942 154.3127 130.2571 -53.0784 0.377 -146.8396 144.0189 -3.1977 -0.3411 145.1112 -141.8282 3.6241 -150.9976 91.3019 -29.2131 -78.0332 164.2663 43.7513 64.1725 -53.528 -174.043 -86.4369 154.24 33.781 -154.8294 85.8475 -34.6115 60.277 -59.0461 -179.5051 1.0517 -141.8105 142.1763 -0.6859 -144.6821 34.7937 142.6651 -37.859 2.5549 -177.9692 143.3525 -36.4939 -145.5839 34.5698 -2.6052 177.5485 -0.398 179.4948 -179.8874 0.0055 65.6486 -112.036 -51.8409 130.4745 -170.713 11.6024 -177.4985 3.194 0.161 -179.1465 177.8867 -2.2301 0.2304 -179.8865 -177.5138 -0.1177 1.7916 179.1877 -0.6737 -179.997 179.443 0.1197 177.2449 -2.3423 -0.3179 -179.9051 0.718 -179.699 -179.9558 -0.3727 176.29 -3.2243 -0.3953 -179.9097 -176.7501 2.8781 -0.1986 179.4297 0.7115 -179.6889 -179.7781 -0.1784 0.4849 179.944 -179.1453 0.3138 -0.4309 179.7328 179.9727 0.1364 -0.1739 179.6624 -179.6287 0.2076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 774 A 746 A 1194 774 2738.4212910166 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.16D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.74D-07 NBFU= 745 Berny optimization. local minimum Step number 38 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00103 0.00168 0.00229 0.00426 0.00653 0.01365 0.01696 0.01906 0.01931 0.02001 0.02198 0.02220 0.02232 0.02241 0.02244 0.02248 0.02250 0.02252 0.02253 0.02258 0.02263 0.02270 0.02286 0.02307 0.02376 0.02452 0.02490 0.02863 0.03040 0.03095 0.03338 0.04245 0.04346 0.04735 0.05465 0.05664 0.05849 0.05875 0.06030 0.06736 0.07113 0.07971 0.09574 0.09688 0.09797 0.10885 0.12850 0.13645 0.15474 0.15919 0.15976 0.15989 0.15997 0.15998 0.16001 0.16009 0.16025 0.16035 0.16047 0.16091 0.16171 0.16244 0.16258 0.16340 0.18296 0.18975 0.20440 0.21568 0.21918 0.22005 0.22153 0.22475 0.22806 0.23430 0.23582 0.23772 0.24533 0.24887 0.25020 0.25239 0.25933 0.26330 0.27794 0.28487 0.29254 0.30770 0.31563 0.31674 0.32817 0.33022 0.33367 0.34423 0.34599 0.34650 0.34690 0.34824 0.34882 0.35455 0.35499 0.35581 0.35614 0.35642 0.35653 0.35676 0.35696 0.35721 0.35754 0.35800 0.35818 0.35996 0.36173 0.36385 0.37056 0.39468 0.40217 0.42963 0.43215 0.43279 0.43716 0.47253 0.47520 0.47634 0.47762 0.47767 0.48020 0.48159 0.50072 0.51278 0.52314 0.57265 0.61587 0.98034 1.03594 1.36160 -2.30532209e-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 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30961 3.31359 2.58384 2.72613 2.28905 2.61032 2.63040 2.17692 2.85623 2.89415 2.86426 2.86791 2.91991 2.77898 2.04672 2.78205 2.04499 2.06540 2.06791 2.05632 2.06876 2.06673 2.06501 2.51638 2.04434 2.87591 2.77572 2.06574 2.63518 2.63433 2.63264 2.04550 2.63531 2.04857 2.63511 2.62960 2.04841 2.04762 2.62744 2.63372 2.63693 2.04785 2.63233 2.04783 2.63563 2.04916 2.63872 2.04812 2.04875 2.02438 2.08322 2.11167 2.03195 2.10545 2.00405 1.97860 2.13770 2.00309 2.12331 1.95140 2.00511 2.12713 2.01783 2.12678 2.00645 1.97783 1.91303 1.90805 1.98500 1.88478 1.88030 1.89001 1.91967 1.92638 1.95273 1.88740 1.88726 1.88867 2.18688 2.06519 2.03112 2.13101 1.91305 2.23910 1.97889 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0.00008 0.00004 0.00009 0.00001 0.00007 0.00004 -0.00003 -0.00001 -0.00008 -0.00003 -0.00007 0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00006 -0.00002 0.00001 0.00002 0.00005 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00003 0.00002 -0.00007 -0.00005 -0.00003 -0.00001 0.00009 0.00006 0.00004 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00004 0.00002 0.00000 -0.00003 -0.00000 0.00001 0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 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 -0.00003 0.00001 0.00000 0.00006 -0.00003 -0.00004 -0.00002 0.00004 -0.00004 0.00001 0.00001 0.00005 -0.00002 -0.00006 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00003 -0.00000 0.00001 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00011 0.00004 0.00012 -0.00026 -0.00025 -0.00024 -0.00035 -0.00032 0.00032 0.00029 0.00012 0.00006 0.00007 0.00002 -0.00011 -0.00001 -0.00008 0.00002 -0.00039 -0.00040 -0.00040 -0.00033 -0.00033 -0.00034 -0.00036 -0.00036 -0.00037 -0.00010 -0.00010 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 -0.00013 -0.00013 -0.00009 -0.00005 -0.00012 -0.00007 -0.00050 -0.00052 -0.00047 -0.00049 -0.00044 -0.00046 0.00022 0.00031 0.00019 0.00028 0.00014 0.00022 -0.00001 -0.00006 0.00002 -0.00003 0.00017 0.00022 0.00018 0.00022 0.00016 0.00021 0.00004 0.00001 -0.00000 -0.00004 -0.00005 -0.00007 -0.00001 -0.00003 0.00005 0.00002 0.00008 0.00005 0.00000 0.00003 0.00002 0.00005 -0.00005 -0.00007 -0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 3.30960 3.31357 2.58383 2.72615 2.28905 2.61036 2.63043 2.17693 2.85620 2.89415 2.86427 2.86792 2.91996 2.77898 2.04672 2.78203 2.04499 2.06539 2.06791 2.05632 2.06877 2.06673 2.06501 2.51638 2.04434 2.87590 2.77572 2.06575 2.63517 2.63434 2.63264 2.04550 2.63530 2.04857 2.63509 2.62962 2.04841 2.04762 2.62744 2.63372 2.63693 2.04785 2.63234 2.04783 2.63563 2.04916 2.63873 2.04813 2.04875 2.02437 2.08319 2.11168 2.03195 2.10551 2.00401 1.97857 2.13768 2.00312 2.12327 1.95141 2.00512 2.12718 2.01781 2.12672 2.00645 1.97786 1.91302 1.90805 1.98501 1.88479 1.88030 1.89002 1.91967 1.92638 1.95274 1.88739 1.88725 1.88867 2.18688 2.06518 2.03112 2.13101 1.91306 2.23910 1.97891 2.17577 2.12851 1.96788 1.83663 1.91516 1.94029 1.91878 1.88181 2.08895 2.08379 2.11005 2.07542 2.10468 2.10308 2.08273 2.09778 2.10266 2.13435 2.03669 2.11089 2.10376 2.09207 2.08724 2.08336 2.08026 2.11954 2.05627 2.10699 2.11812 2.07897 2.08323 2.12099 2.07674 2.09152 2.11492 2.09993 2.08548 2.09777 2.10216 2.08482 2.09619 2.09046 2.09703 2.09569 3.13503 3.10461 0.03344 -3.10125 1.37867 -2.78680 -0.76641 -0.57073 2.62438 2.20823 -0.99706 -0.00516 -2.57902 2.51837 -0.05549 -0.00630 2.51753 -2.47456 0.04927 -2.74377 1.47666 -0.63800 -1.47866 2.74177 0.62711 0.99859 -1.06416 3.10436 -1.55469 2.64735 0.54315 -2.75067 1.45136 -0.65284 1.01515 -1.06600 3.11298 0.02412 -2.47953 2.48818 -0.01547 -2.56127 0.57884 2.45704 -0.68604 0.01199 -3.13108 2.38021 -0.75393 -2.66942 0.47962 -0.15637 2.99268 -0.01525 3.12538 3.12780 -0.01476 0.58037 -2.59070 -1.47735 1.63476 2.72343 -0.44764 3.12033 -0.02579 0.00867 -3.13745 -3.10502 0.04063 0.00673 -3.13081 -3.10327 -0.01743 0.04285 3.12869 -0.01374 -3.13895 3.12378 -0.00143 3.09944 -0.04967 0.01060 -3.13851 0.00520 -3.12870 3.13045 -0.00344 3.07672 -0.06396 -0.00075 -3.14143 -3.07723 0.06270 -0.00161 3.13831 0.00315 3.14155 -3.13937 -0.00098 0.00161 3.13607 -3.13830 -0.00384 -0.00316 3.14017 -3.14154 0.00179 0.00075 3.14061 -3.13366 0.00620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001716 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.092711e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7514 1.7535 1.3673 1.4426 1.2113 1.3813 1.3919 1.152 1.5115 1.5315 1.5157 1.5176 1.5452 1.4706 1.0831 1.4722 1.0822 1.093 1.0943 1.0882 1.0947 1.0937 1.0928 1.3316 1.0818 1.5219 1.4688 1.0931 1.3945 1.394 1.3931 1.0824 1.3945 1.0841 1.3944 1.3915 1.084 1.0836 1.3904 1.3937 1.3954 1.0837 1.393 1.0837 1.3947 1.0844 1.3964 1.0838 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 115.9885 119.3594 120.9895 116.4221 120.6335 114.8234 113.3656 122.4814 114.7684 121.6565 111.807 114.8845 121.8755 115.6133 121.8557 114.961 113.3214 109.6084 109.3235 113.732 107.9899 107.7335 108.2896 109.9891 110.3737 111.8833 108.1398 108.1321 108.2128 125.299 118.3266 116.3744 122.0976 109.61 128.2911 113.382 124.6633 121.9547 112.7531 105.2314 109.7299 111.1687 109.9379 107.8198 119.6875 119.3927 120.8978 118.9128 120.5886 120.4981 119.3311 120.1938 120.4747 122.2906 116.6932 120.944 120.5367 119.867 119.5897 119.3683 119.1888 121.4414 117.8167 120.7211 121.3588 119.1161 119.3597 121.5242 118.9888 119.8345 121.1766 120.3172 119.4895 120.1931 120.4445 119.4507 120.1035 119.7744 120.151 120.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 5 -1 179.623 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 1.9133 -177.6957 79.0071 -159.658 -43.8982 -32.6806 150.3842 126.504 -57.1439 -0.3025 -147.7704 144.288 -3.18 -0.3546 144.2442 -141.7772 2.8216 -157.1837 84.6291 -36.5312 -84.7021 157.1106 35.9503 57.2357 -60.9516 177.8881 -89.0712 151.6873 31.1261 -157.595 83.1635 -37.3977 58.1713 -61.0702 178.3686 1.3869 -142.0642 142.569 -0.8822 -146.7213 33.1951 140.8045 -39.279 0.7123 -179.3712 136.363 -43.215 -152.9576 27.4644 -8.9671 171.455 -0.8732 179.0741 179.2089 -0.8438 33.2427 -148.4489 -84.6563 93.6521 156.0317 -25.6598 178.7795 -1.4782 0.4971 -179.7606 -177.9017 2.3321 0.3857 -179.3805 -177.8067 -0.9994 2.4507 179.258 -0.7872 -179.85 178.9783 -0.0845 177.588 -2.8419 0.6088 -179.8212 0.2971 -179.263 179.3625 -0.1976 176.285 -3.6634 -0.0426 -179.991 -176.3147 3.5909 -0.0931 179.8125 0.1803 179.997 -179.8725 -0.0558 0.0926 179.6838 -179.8117 -0.2205 -0.1812 179.9182 -179.9966 0.1028 0.043 179.9437 -179.5456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0508202943 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5981,-5.234,-1.9871;-.0918,-6.2298,-1.7134;-.3288,.214,-1.129;-1.2894,-1.6059,-.2601;-1.5403,4.4249,1.8606;-1.297,2.3369,-3.4616;1.4897,-2.0897,1.0501;1.5747,-2.8091,-.2624;1.1008,-1.3557,-.2181;.4638,-2.4703,2.0886;2.8004,-1.6506,1.6592;.6736,-3.9098,-.6229;-.2911,-.9803,-.5122;1.0233,-4.9698,-1.3418;-1.6197,.7498,-1.4128;-2.1843,1.4734,-.2152;-1.4231,1.645,-2.5539;-1.5634,2.6316,.2421;-3.286,.9513,.446;-2.0561,3.2631,1.3747;-3.7722,1.5996,1.5735;-3.1601,2.747,2.0457;-.2229,4.7456,1.656;.059,6.0102,1.1623;.799,3.8675,1.9948;1.382,6.4036,1.0137;2.1164,4.2696,1.8294;2.4137,5.5358,1.3415;2.5756,-2.893,-.669;1.8302,-.6424,-.5826;.1986,-1.601,2.6926;.8944,-3.2152,2.7597;-.4567,-2.8876,1.6902;3.2316,-2.4563,2.2563;2.6529,-.7906,2.3157;3.5323,-1.3695,.9005;-.3527,-3.8812,-.2826;-2.3091,-.0348,-1.7398;-.7113,3.04,-.2892;-3.7637,.0493,.0868;-4.6312,1.2006,2.0968;-3.5356,3.2507,2.9278;-.7498,6.6822,.9047;.5749,2.8836,2.3888;1.6026,7.3927,.6331;2.9151,3.5885,2.0932;3.4437,5.8444,1.2203; 0.000000 2.881388 0.000000 6.243679 6.474594 0.000000 5.590901 4.992658 2.233813 0.000000 11.190422 11.331138 5.304470 6.397755 0.000000 8.640812 8.825882 3.299203 5.078852 5.722295 0.000000 4.509921 5.222899 3.655490 3.110366 7.230384 6.907638 0.000000 3.146757 4.072357 3.676014 3.106545 8.157261 6.705338 1.499131 0.000000 4.518053 5.236009 2.310252 2.403643 6.686649 5.468469 1.516050 1.529367 0.000000 5.366974 5.375680 4.264517 3.055658 7.184120 7.550656 1.508562 2.622210 2.639828 0.000000 5.116309 6.380341 4.587224 4.518036 7.469578 7.675317 1.510559 2.556763 2.549477 2.513224 0.000000 2.705228 2.675368 4.273968 3.048438 8.974219 7.138792 2.603378 1.467471 2.621081 3.077033 3.851638 0.000000 5.349442 5.388845 1.344758 1.204778 6.033841 4.551323 2.615868 2.624462 1.471305 3.090862 3.836875 3.086219 0.000000 1.722305 1.723113 5.361474 4.223081 10.251260 7.953916 3.772756 2.477486 3.785630 4.281132 4.814695 1.327684 4.281577 0.000000 7.343443 7.151238 1.426266 2.643348 4.922156 2.611571 4.878280 4.918680 3.641657 5.193203 5.893804 5.253159 2.360055 6.301194 0.000000 8.426160 8.121731 2.421601 3.207032 3.665399 3.474432 5.272135 5.698404 4.335374 5.279407 6.174179 6.108426 3.113396 7.285119 1.508802 0.000000 7.988223 8.030636 2.296841 3.980899 5.218167 1.148252 5.951568 5.837468 4.563962 6.484412 6.815330 6.243460 3.513162 7.156098 1.463577 2.465403 0.000000 9.173595 9.193158 3.041214 4.275968 2.415806 3.724877 5.680265 6.301033 4.817455 5.792059 6.276029 6.967243 3.903042 8.184210 2.506556 1.391439 2.968223 0.000000 8.876985 8.150732 3.430694 3.320309 4.136944 4.598398 5.693890 6.186166 5.000715 5.335340 6.729530 6.360158 3.690369 7.538306 2.504452 1.386926 3.598763 2.415042 0.000000 10.254966 10.174013 4.306912 5.193071 1.360851 4.982350 6.428940 7.261844 5.816883 6.303250 6.914607 7.930486 4.968145 9.200183 3.778518 2.397367 4.295674 1.387255 2.778395 0.000000 9.997888 9.254706 4.591437 4.449975 3.611931 5.658866 6.447753 7.169165 5.974115 5.896860 7.332907 7.412401 4.808813 8.640244 3.778049 2.395231 4.749335 2.777923 1.388536 2.398280 0.000000 10.635651 10.204346 4.950927 5.269193 2.339537 5.828361 6.782793 7.656102 6.333408 6.352500 7.417333 8.132161 5.354170 9.408799 4.280519 2.772389 5.038655 2.411660 2.408186 1.391208 1.383503 0.000000 10.991882 11.481680 5.320001 6.719401 1.371260 5.757126 7.072586 7.999011 6.518371 7.261333 7.074721 8.995138 6.123031 10.243461 5.228226 4.249187 5.364386 2.874869 5.024250 2.374359 4.743597 3.574029 0.000000 11.949817 12.574233 6.244748 7.864319 2.357738 6.059086 8.226111 9.061308 7.566181 8.540530 8.151728 10.098117 7.196849 11.303191 6.092722 5.245293 5.921309 3.859308 6.106980 3.473589 5.856740 4.668228 1.386563 0.000000 10.096026 10.793563 4.937447 6.277348 2.408588 6.042172 6.071126 7.090404 5.680635 6.347365 5.879475 8.207017 5.565536 9.448923 5.213648 4.417739 5.528804 3.190708 5.252690 2.983598 5.120312 4.115019 1.389275 2.414901 0.000000 12.079634 13.008190 6.769743 8.538846 3.629407 6.613896 8.494105 9.302654 7.861471 8.985774 8.203595 10.466476 7.723373 11.620346 6.845710 6.207737 6.575766 4.847565 7.200025 4.670539 7.068103 5.921743 2.395258 1.388188 2.780995 0.000000 10.252590 11.298912 5.583796 7.105447 3.660153 6.586390 6.437478 7.401134 6.071826 6.944364 5.962027 8.660140 6.232240 9.829463 6.071169 5.522247 6.215241 4.329365 6.489279 4.316220 6.470729 5.496089 2.393510 2.776239 1.387236 2.399707 0.000000 11.273952 12.411292 6.476587 8.202604 4.139815 6.860864 7.686853 8.538956 7.186682 8.273927 7.203836 9.803398 7.294680 10.931693 6.838146 6.329953 6.710662 5.045833 7.369286 5.014561 7.335771 6.272269 2.770389 2.408655 2.411867 1.387395 1.389160 0.000000 2.686654 4.397755 4.277871 4.094125 8.768753 7.081408 2.186235 1.083578 2.177544 3.498932 2.648475 2.157205 3.449736 2.678722 5.605704 6.475164 6.335237 6.962917 7.097890 7.970380 8.093658 8.489846 8.460761 9.431545 7.480413 9.522763 7.599701 8.666777 0.000000 4.862587 6.015976 2.386017 3.280914 6.558014 5.190700 2.208295 2.205065 1.083365 3.513337 2.642641 3.466310 2.149215 4.466996 3.811756 4.552794 4.438661 4.787042 5.456529 5.847040 6.408060 6.580262 6.185213 7.102078 5.295852 7.238487 5.479744 6.497166 2.372376 0.000000 6.391833 6.397148 4.263419 3.306480 6.326695 7.457656 2.145570 3.476348 3.057110 1.091249 2.799959 4.067991 3.300812 5.320279 5.068204 4.856478 6.378975 5.198493 4.868659 5.520857 5.221481 5.532131 6.444433 7.764760 5.545442 8.263898 6.235894 7.593790 4.315009 3.782576 0.000000 5.432319 5.483547 5.327057 4.059318 8.068904 8.621566 2.131623 3.124246 3.516764 1.091232 2.700417 3.460192 4.135822 4.462897 6.281068 6.349123 7.564789 6.823797 6.339436 7.252041 6.809315 7.245450 8.114214 9.399904 7.124571 9.788146 7.640757 8.994455 3.832257 4.320454 1.759071 0.000000 5.325423 4.784156 4.193407 2.477911 7.394346 7.385276 2.198893 2.818806 2.900778 1.086371 3.484322 2.770007 2.918175 3.964728 4.920613 5.062989 6.284181 5.812392 4.928517 6.363115 5.580470 6.259693 7.636871 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0.2148623 0.0867502 0.0722074 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= 744 741 741 741 744 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.16D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 5.92D-07 NBFU= 745 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 751 753 754 754 MxSgAt= 47 MxSgA2= 47. 1 4.81082560e-01 1.31221073e+00 -1.82780496e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013618113 -0.002134468 -0.005716778 -0.010285252 -0.010879636 -0.002829346 0.011408307 0.006532807 -0.004406787 -0.011133885 -0.008573624 0.003160093 -0.007254530 0.007991207 0.006615085 0.000942128 0.005569865 -0.006352864 0.001272160 -0.000049111 0.006313383 0.003359080 -0.007769920 -0.004337390 -0.000263963 0.008891072 -0.003711462 -0.003565821 -0.001763724 0.002813027 0.003935126 0.001626458 0.000913024 -0.002158311 0.002943713 0.002646260 0.008889200 -0.006342610 0.002930085 -0.001616702 0.006063868 0.003877372 -0.010084035 0.004626493 -0.004963621 -0.000670191 -0.000418179 -0.000295741 -0.001008566 -0.003308915 0.002072990 0.003963964 0.002258210 -0.003420756 -0.003622101 -0.003981977 -0.001628757 -0.002674885 -0.007148441 -0.001430969 -0.003798312 -0.001973873 0.002323827 -0.002845344 0.001867807 0.003834128 0.007165885 0.002248501 -0.002176884 -0.002933678 0.003804039 -0.000783483 0.000151945 -0.004753033 0.002711516 0.000921495 0.004661141 -0.002078388 0.003519487 -0.003220296 0.001194287 0.004926625 0.001241331 -0.000588723 -0.000464901 -0.000242977 0.000057875 -0.001572076 0.000482764 -0.000143328 -0.000315725 0.001982268 0.000863567 0.001424136 -0.001508951 0.001200138 -0.000732377 0.000903921 -0.002134869 0.000367926 -0.001752645 0.001075294 -0.000832695 0.001482185 0.001151813 0.000797090 0.000338846 -0.001310748 -0.000173274 0.001518261 0.000177663 0.001830165 -0.001014326 0.001371036 -0.000139368 0.000237099 0.000914541 0.000247894 -0.001041571 -0.000454017 -0.001230794 -0.000605255 0.000624262 0.000838663 0.001228004 0.000365732 -0.001597047 -0.000612586 0.000116706 -0.001609973 -0.000035490 -0.000324165 0.000337782 0.001283451 -0.000505329 0.001191308 -0.000986686 0.000444054 0.001475327 0.000334983 -0.000173354 0.013618113 0.003902121 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.96770453935 -2050.96770562762 -0.000001088268 -2050.96770560830 0.000000019318 -2050.96770564603 -0.000000037724 -2050.96770564645 -0.000000000423 -2050.96770564657 -0.000000000122 -2050.96770564681 -0.000000000235 -2050.96770564637 0.000000000437 -2050.96770564693 -0.000000000562 -2050.96770565 9 2.043969543384e+03 -1.040375101035e+04 3.515982585057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323408104 LenY= 11322808254 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) PT236873.200S Sun Sep 8 14:32:42 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.376873 0.563025 0.195531 -0.296003 0.000193 -0.352981 0.165328 0.353032 -0.381544 -0.696533 -0.357723 -0.628741 -0.439750 -0.686825 0.039087 1.248968 -0.251784 0.769035 -0.258377 -1.375891 -0.321753 -0.242994 -0.450559 -0.114132 0.354018 -0.173625 -0.098089 -0.236739 0.177133 0.205788 0.166630 0.164587 0.158144 0.161256 0.163596 0.153327 0.203294 0.248858 0.195303 0.156879 0.166511 0.163698 0.159103 0.170396 0.162868 0.163583 0.158003 -0.00000 -101.57419 -101.57205 -19.19213 -19.17141 -19.13229 -14.33497 -10.32499 -10.29095 -10.28915 -10.24940 -10.24220 -10.23432 -10.21127 -10.20704 -10.20568 -10.20279 -10.20114 -10.18667 -10.18631 -10.18302 -10.18241 -10.18218 -10.18195 -10.18101 -10.17982 -10.17711 -10.16262 -10.16093 -9.48856 -9.48636 -7.25335 -7.25125 -7.24327 -7.24300 -7.24099 -7.24079 -1.13204 -1.08914 -1.04668 -0.93521 -0.92413 -0.89599 -0.88051 -0.86328 -0.84384 -0.81716 -0.77570 -0.77237 -0.75821 -0.75685 -0.74018 -0.72974 -0.69676 -0.67547 -0.64776 -0.62754 -0.61946 -0.60287 -0.59511 -0.57648 -0.56121 -0.55325 -0.54077 -0.52553 -0.51868 -0.50355 -0.49669 -0.49225 -0.48741 -0.48306 -0.48034 -0.46375 -0.45367 -0.45017 -0.44755 -0.44056 -0.43571 -0.43021 -0.42206 -0.41725 -0.41382 -0.40692 -0.40028 -0.39764 -0.39352 -0.38706 -0.38537 -0.38314 -0.37515 -0.37269 -0.36600 -0.36492 -0.36023 -0.35589 -0.35246 -0.34739 -0.33877 -0.33698 -0.33146 -0.32963 -0.32281 -0.30363 -0.29547 -0.27214 -0.26525 -0.26221 -0.24819 -0.23697 -0.04264 -0.03674 -0.02636 -0.02150 -0.01848 -0.01321 -0.00974 -0.00065 0.00241 0.01020 0.01205 0.01638 0.01936 0.01982 0.02534 0.02641 0.02988 0.03571 0.03934 0.04239 0.04444 0.04744 0.04943 0.05396 0.05759 0.06085 0.06548 0.06909 0.07266 0.07529 0.07699 0.07960 0.08366 0.08821 0.09025 0.09172 0.09457 0.09901 0.10170 0.10359 0.10629 0.10772 0.11155 0.11385 0.11466 0.11786 0.12070 0.12418 0.12632 0.12772 0.12911 0.13216 0.13520 0.13653 0.13881 0.14091 0.14237 0.14373 0.14901 0.15140 0.15305 0.15567 0.15721 0.16062 0.16385 0.16441 0.16750 0.17181 0.17312 0.17335 0.17792 0.18066 0.18410 0.18557 0.18828 0.19124 0.19416 0.19734 0.19975 0.20221 0.20288 0.20487 0.20754 0.20902 0.21137 0.21344 0.21431 0.21602 0.22114 0.22292 0.22401 0.22468 0.22848 0.22989 0.23202 0.23310 0.23517 0.23649 0.23895 0.24044 0.24338 0.24463 0.24522 0.25066 0.25117 0.25310 0.25610 0.25813 0.25916 0.26136 0.26467 0.26572 0.27091 0.27244 0.27515 0.27862 0.27968 0.28253 0.28463 0.28535 0.28954 0.29002 0.29379 0.29828 0.30144 0.30410 0.30921 0.30990 0.31515 0.31715 0.32059 0.32526 0.32787 0.33199 0.33406 0.33553 0.33711 0.34287 0.34445 0.34669 0.35073 0.35334 0.35808 0.36089 0.36513 0.36683 0.37283 0.37488 0.37905 0.38375 0.38548 0.39423 0.40041 0.40370 0.40925 0.41198 0.41496 0.42210 0.43045 0.43732 0.44396 0.44932 0.45348 0.45720 0.46218 0.47158 0.47339 0.48021 0.48489 0.49050 0.49284 0.49754 0.50428 0.51203 0.51842 0.52730 0.53297 0.54670 0.54809 0.55213 0.55722 0.56026 0.56236 0.56619 0.56702 0.56851 0.57397 0.58008 0.58553 0.59366 0.59830 0.60071 0.60451 0.60744 0.61308 0.61620 0.62389 0.63467 0.63681 0.64140 0.64546 0.65149 0.65519 0.65738 0.66372 0.66953 0.67205 0.67469 0.67584 0.68010 0.68346 0.68922 0.69576 0.69785 0.70233 0.70382 0.70639 0.70798 0.71473 0.71894 0.72313 0.72639 0.72814 0.73494 0.73824 0.74035 0.74251 0.74602 0.75156 0.75522 0.75813 0.76058 0.76393 0.76750 0.77391 0.77775 0.78367 0.78715 0.79100 0.79474 0.80202 0.80657 0.81245 0.81923 0.82153 0.83207 0.83478 0.83706 0.84393 0.84817 0.85223 0.85594 0.86233 0.86528 0.86881 0.87642 0.87952 0.88453 0.88802 0.89441 0.90061 0.90498 0.91377 0.91616 0.92561 0.93197 0.93355 0.94017 0.94348 0.94802 0.94848 0.95344 0.95904 0.96106 0.97023 0.97749 0.98328 0.98979 0.99633 1.00132 1.00456 1.01368 1.01948 1.02519 1.03884 1.04357 1.05063 1.05861 1.06476 1.06828 1.07168 1.07872 1.08963 1.09176 1.09597 1.10086 1.11222 1.11791 1.12011 1.13738 1.14081 1.14321 1.15285 1.16121 1.18026 1.19395 1.19730 1.20508 1.21451 1.23080 1.23661 1.23923 1.26254 1.27494 1.29592 1.30391 1.30879 1.31221 1.31975 1.33358 1.33879 1.34490 1.36023 1.36304 1.38894 1.39955 1.40531 1.40758 1.42436 1.45025 1.45572 1.46571 1.46920 1.47504 1.47911 1.48867 1.49192 1.50141 1.51149 1.51804 1.52065 1.52884 1.53870 1.54008 1.54369 1.56055 1.56280 1.57520 1.57621 1.57658 1.58164 1.58935 1.59715 1.60135 1.60438 1.61252 1.61881 1.63243 1.63868 1.64711 1.65853 1.66549 1.66895 1.67570 1.68289 1.68753 1.68950 1.69614 1.70403 1.70728 1.71850 1.72757 1.72845 1.73681 1.74016 1.74663 1.75208 1.75771 1.76322 1.76808 1.78548 1.78930 1.79717 1.80753 1.81994 1.82330 1.83353 1.83473 1.84004 1.84172 1.86031 1.86360 1.87954 1.90190 1.90576 1.91230 1.91894 1.92359 1.92566 1.93417 1.93955 1.94481 1.95111 1.95908 1.96442 1.96758 1.97963 1.98717 1.99224 2.00467 2.00611 2.01188 2.02354 2.02821 2.03149 2.03753 2.04774 2.05248 2.05844 2.06967 2.07696 2.08742 2.09370 2.09518 2.09711 2.10567 2.11260 2.12326 2.14695 2.16812 2.18305 2.18742 2.20205 2.21431 2.22767 2.24133 2.25055 2.25210 2.26590 2.26889 2.28598 2.29332 2.31725 2.33377 2.33759 2.34222 2.35320 2.36191 2.38535 2.40346 2.40752 2.41662 2.42275 2.43141 2.44724 2.45085 2.45893 2.47132 2.48905 2.49639 2.50863 2.51858 2.52673 2.53137 2.54745 2.56256 2.58020 2.58954 2.59463 2.61353 2.62294 2.63853 2.64572 2.65234 2.66343 2.66984 2.67719 2.68605 2.69500 2.71108 2.71360 2.72342 2.73239 2.73981 2.74371 2.75095 2.75517 2.75529 2.76084 2.76838 2.77141 2.78259 2.78496 2.79247 2.79908 2.80195 2.80780 2.81699 2.82894 2.83111 2.83925 2.85897 2.86238 2.87088 2.87684 2.88548 2.89211 2.89533 2.89826 2.91056 2.92817 2.93615 2.93786 2.94750 2.95692 2.96794 2.97261 2.97731 2.98761 2.99273 3.00911 3.03872 3.04418 3.05364 3.07063 3.08245 3.09158 3.10422 3.11413 3.11492 3.13481 3.14988 3.15640 3.16420 3.17499 3.18080 3.19108 3.21529 3.22674 3.23394 3.26431 3.29215 3.32829 3.34168 3.35701 3.36202 3.37737 3.38464 3.39321 3.41022 3.43728 3.45231 3.52908 3.54702 3.54927 3.57372 3.60730 3.61868 3.62236 3.65729 3.67594 3.69030 3.70764 3.72634 3.80001 3.82068 3.83972 3.84575 3.87163 3.89787 3.96724 3.99240 4.01164 4.01515 4.02407 4.03582 4.06914 4.09761 4.13669 4.14486 4.15662 4.17155 4.18312 4.18690 4.24758 4.31659 4.33182 4.54754 4.56179 4.61620 4.84104 4.85147 5.11559 5.14198 5.16673 5.30691 5.42204 5.44172 5.65243 5.88150 5.90688 9.75171 9.77932 23.49803 23.59889 23.62000 23.76468 23.80142 23.86461 23.88067 23.94532 23.95201 23.95841 23.97785 23.98741 24.00140 24.01451 24.07190 24.07582 24.08802 24.09841 24.18112 24.18244 24.19392 24.35452 25.80206 25.84926 25.91484 26.04504 26.44084 26.53511 35.87891 49.92815 49.98474 50.02697 215.74297 215.77124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.370104 0.552121 0.186546 -0.243667 0.002324 -0.334449 0.105941 0.743731 -0.469299 -0.769462 -0.434921 -0.702221 -0.627343 -0.686120 0.799410 1.021814 -0.482818 0.775019 -0.214640 -1.535498 -0.337028 -0.263008 -0.613271 -0.103439 0.477291 -0.193287 -0.108193 -0.247382 0.179607 0.208361 0.157888 0.171107 0.157422 0.164963 0.174754 0.156080 0.207346 0.245100 0.186258 0.156705 0.169320 0.164843 0.162320 0.171703 0.165234 0.173602 0.159134 -0.00000 4.04551018e-01 1.93733059e+00 -9.93991244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0283 4.9242 -2.5265 5.6292 -205.0249 -170.1650 -189.5808 0.4841 -9.9614 22.0134 -16.7680 18.0919 -1.3239 0.4841 -9.9614 22.0134 68.3042 42.6476 -71.0140 -23.4396 15.6312 13.4930 -31.0978 64.0002 -62.2262 66.0111 -14002.4445 -4817.7167 -1959.6252 -18.2694 13.3723 100.5576 396.6248 -151.2290 309.8006 -3018.4937 -2390.9261 -1303.5962 281.4157 -113.4381 83.7068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2050.9677056 3.221E-9 5.834E-6 21.3850991,-12.732917,-8.6521821,9.3409144,-6.1565887,4.3799593 C01 [X(C22H19Cl2N1O3)] 1.2118404 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6952,-5.0861,-1.4279;.3105,-6.0793,-.0473;-.7301,.2569,-1.5191;-1.2053,-1.3893,-.049;-1.5127,4.0893,1.8037;-2.4758,1.8343,-3.8647;1.8605,-1.0971,.6573;1.7672,-2.2457,-.3207;1.0849,-.8987,-.6482;1.1349,-1.1437,1.9873;3.1926,-.373,.7235;.9851,-3.4593,-.0413;-.3801,-.7543,-.6679;1.2965,-4.6871,-.4522;-2.1397,.552,-1.6043;-2.6378,1.3879,-.4342;-2.3081,1.2666,-2.8765;-1.7928,2.3309,.1501;-3.9471,1.2238,.0155;-2.2739,3.1052,1.2036;-4.416,2.0214,1.0589;-3.584,2.9615,1.6591;-.1335,3.9247,1.8951;.6755,4.9417,1.4009;.4098,2.8106,2.5323;2.0594,4.841,1.5489;1.7928,2.7201,2.6715;2.6209,3.732,2.1813;2.6547,-2.4037,-.9211;1.584,-.3056,-1.4034;.9807,-.1267,2.3568;1.7504,-1.6787,2.717;.1626,-1.6298,1.9389;3.8438,-.8539,1.4604;3.0456,.6676,1.0265;3.7075,-.3785,-.2404;.0813,-3.3638,.5455;-2.7086,-.3794,-1.666;-.7783,2.4568,-.2056;-4.591,.4804,-.4404;-5.4318,1.8995,1.4171;-3.9294,3.5806,2.4786;.2185,5.7935,.9111;-.2441,2.0338,2.9109;2.6961,5.6307,1.1657;2.2231,1.8595,3.1703;3.6965,3.6559,2.2937; Gaussian 16 GINC-VELLON ALCAMI Optimization Alphacypermethrin CONF271 octanol EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6952,-5.0861,-1.4279;.3105,-6.0793,-.0473;-.7301,.2569,-1.5191;-1.2053,-1.3893,-.049;-1.5127,4.0893,1.8037;-2.4758,1.8343,-3.8647;1.8605,-1.0971,.6573;1.7672,-2.2457,-.3207;1.0849,-.8987,-.6482;1.1349,-1.1437,1.9873;3.1926,-.373,.7235;.9851,-3.4593,-.0413;-.3801,-.7543,-.6679;1.2965,-4.6871,-.4522;-2.1397,.552,-1.6043;-2.6378,1.3879,-.4342;-2.3081,1.2666,-2.8765;-1.7928,2.3309,.1501;-3.9471,1.2238,.0155;-2.2739,3.1052,1.2036;-4.416,2.0214,1.0589;-3.584,2.9615,1.6591;-.1335,3.9247,1.8951;.6755,4.9417,1.4009;.4098,2.8106,2.5323;2.0594,4.841,1.5489;1.7928,2.7201,2.6715;2.6209,3.732,2.1813;2.6547,-2.4037,-.9211;1.584,-.3056,-1.4034;.9807,-.1267,2.3568;1.7504,-1.6787,2.717;.1626,-1.6298,1.9389;3.8438,-.8539,1.4604;3.0456,.6676,1.0265;3.7075,-.3785,-.2404;.0813,-3.3638,.5455;-2.7086,-.3794,-1.666;-.7783,2.4568,-.2056;-4.591,.4804,-.4404;-5.4318,1.8995,1.4171;-3.9294,3.5806,2.4786;.2185,5.7935,.9111;-.2441,2.0338,2.9109;2.6961,5.6307,1.1657;2.2231,1.8595,3.1703;3.6965,3.6559,2.2937; Optimization Alphacypermethrin CONF271 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7514 1.7535 1.3673 1.4426 1.2113 1.3813 1.3919 1.152 1.5115 1.5315 1.5157 1.5176 1.5452 1.4706 1.0831 1.4722 1.0822 1.093 1.0943 1.0882 1.0947 1.0937 1.0928 1.3316 1.0818 1.5219 1.4688 1.0931 1.3945 1.394 1.3931 1.0824 1.3945 1.0841 1.3944 1.3915 1.084 1.0836 1.3904 1.3937 1.3954 1.0837 1.393 1.0837 1.3947 1.0844 1.3964 1.0838 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 115.9885 119.3594 120.9895 116.4221 120.6335 114.8234 113.3656 122.4814 114.7684 121.6565 111.807 114.8845 121.8755 115.6133 121.8557 114.961 113.3214 109.6084 109.3235 113.732 107.9899 107.7335 108.2896 109.9891 110.3737 111.8833 108.1398 108.1321 108.2128 125.299 118.3266 116.3744 122.0976 109.61 128.2911 113.382 124.6633 121.9547 112.7531 105.2314 109.7299 111.1687 109.9379 107.8198 119.6875 119.3927 120.8978 118.9128 120.5886 120.4981 119.3311 120.1938 120.4747 122.2906 116.6932 120.944 120.5367 119.867 119.5897 119.3683 119.1888 121.4414 117.8167 120.7211 121.3588 119.1161 119.3597 121.5242 118.9888 119.8345 121.1766 120.3172 119.4895 120.1931 120.4445 119.4507 120.1035 119.7744 120.151 120.0745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 5 5 -1 -2 179.623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8874 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 1.9133 -177.6957 79.0071 -159.658 -43.8982 -32.6806 150.3842 126.504 -57.1439 -0.3025 -147.7704 144.288 -3.18 -0.3546 144.2442 -141.7772 2.8216 -157.1837 84.6291 -36.5312 -84.7021 157.1106 35.9503 57.2357 -60.9516 177.8881 -89.0712 151.6873 31.1261 -157.595 83.1635 -37.3977 58.1713 -61.0702 178.3686 1.3869 -142.0642 142.569 -0.8822 -146.7213 33.1951 140.8045 -39.279 0.7123 -179.3712 136.363 -43.215 -152.9576 27.4644 -8.9671 171.455 -0.8732 179.0741 179.2089 -0.8438 33.2427 -148.4489 -84.6563 93.6521 156.0317 -25.6598 178.7795 -1.4782 0.4971 -179.7606 -177.9017 2.3321 0.3857 -179.3805 -177.8067 -0.9994 2.4507 179.258 -0.7872 -179.85 178.9783 -0.0845 177.588 -2.8419 0.6088 -179.8212 0.2971 -179.263 179.3625 -0.1976 176.285 -3.6634 -0.0426 -179.991 -176.3147 3.5909 -0.0931 179.8125 0.1803 179.997 -179.8725 -0.0558 0.0926 179.6838 -179.8117 -0.2205 -0.1812 179.9182 -179.9966 0.1028 0.043 179.9437 -179.5456 0.3552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00112 0.00166 0.00249 0.00295 0.00370 0.01246 0.01528 0.01713 0.01723 0.01738 0.01750 0.01793 0.01849 0.01896 0.01962 0.01983 0.02125 0.02173 0.02269 0.02327 0.02412 0.02431 0.02578 0.02622 0.02722 0.02787 0.02883 0.02977 0.02997 0.03081 0.03359 0.03537 0.04281 0.04461 0.04495 0.04569 0.04725 0.05267 0.05393 0.06222 0.06277 0.06461 0.07108 0.07541 0.08840 0.09129 0.09818 0.10647 0.10727 0.11063 0.11327 0.11381 0.11640 0.11817 0.12028 0.12136 0.12191 0.12352 0.12377 0.12471 0.12533 0.13855 0.14254 0.14798 0.15130 0.15637 0.17146 0.17302 0.17858 0.18027 0.18133 0.18653 0.19023 0.19159 0.19343 0.19560 0.20247 0.20405 0.21222 0.21375 0.21881 0.21970 0.22626 0.24763 0.25135 0.25935 0.26888 0.28519 0.29323 0.29772 0.30053 0.30552 0.31385 0.31937 0.32463 0.32767 0.33030 0.33074 0.33320 0.33554 0.34070 0.34625 0.34998 0.35475 0.35528 0.35585 0.35690 0.35702 0.35794 0.35813 0.35887 0.35924 0.35930 0.36016 0.36241 0.36422 0.37199 0.38933 0.39461 0.40291 0.41252 0.43161 0.44698 0.46161 0.46446 0.46501 0.46966 0.49242 0.50641 0.51822 0.61967 0.82394 1.09196 1.25216 Angle between quadratic step and forces= 79.12 degrees. 1 2 0.00041336 0.00000012 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30961 3.31359 2.58384 2.72613 2.28905 2.61032 2.63040 2.17692 2.85623 2.89415 2.86426 2.86791 2.91991 2.77898 2.04672 2.78205 2.04499 2.06540 2.06791 2.05632 2.06876 2.06673 2.06501 2.51638 2.04434 2.87591 2.77572 2.06574 2.63518 2.63433 2.63264 2.04550 2.63531 2.04857 2.63511 2.62960 2.04841 2.04762 2.62744 2.63372 2.63693 2.04785 2.63233 2.04783 2.63563 2.04916 2.63872 2.04812 2.04875 2.02438 2.08322 2.11167 2.03195 2.10545 2.00405 1.97860 2.13770 2.00309 2.12331 1.95140 2.00511 2.12713 2.01783 2.12678 2.00645 1.97783 1.91303 1.90805 1.98500 1.88478 1.88030 1.89001 1.91967 1.92638 1.95273 1.88740 1.88726 1.88867 2.18688 2.06519 2.03112 2.13101 1.91305 2.23910 1.97889 2.17578 2.12851 1.96791 1.83664 1.91515 1.94026 1.91878 1.88181 2.08894 2.08380 2.11006 2.07542 2.10467 2.10309 2.08272 2.09778 2.10268 2.13437 2.03668 2.11087 2.10376 2.09207 2.08723 2.08337 2.08024 2.11955 2.05629 2.10698 2.11811 2.07897 2.08322 2.12100 2.07675 2.09151 2.11493 2.09993 2.08549 2.09776 2.10215 2.08481 2.09620 2.09046 2.09703 2.09570 3.13501 3.10472 0.03339 -3.10137 1.37893 -2.78656 -0.76617 -0.57038 2.62470 2.20791 -0.99735 -0.00528 -2.57908 2.51830 -0.05550 -0.00619 2.51754 -2.47448 0.04925 -2.74337 1.47706 -0.63759 -1.47833 2.74210 0.62745 0.99895 -1.06381 3.10473 -1.55459 2.64744 0.54325 -2.75055 1.45148 -0.65271 1.01528 -1.06588 3.11312 0.02421 -2.47949 2.48830 -0.01540 -2.56077 0.57936 2.45750 -0.68555 0.01243 -3.13062 2.37998 -0.75424 -2.66961 0.47934 -0.15650 2.99245 -0.01524 3.12543 3.12778 -0.01473 0.58019 -2.59092 -1.47753 1.63454 2.72327 -0.44785 3.12029 -0.02580 0.00868 -3.13741 -3.10497 0.04070 0.00673 -3.13078 -3.10331 -0.01744 0.04277 3.12864 -0.01374 -3.13897 3.12376 -0.00147 3.09950 -0.04960 0.01063 -3.13847 0.00519 -3.12873 3.13047 -0.00345 3.07675 -0.06394 -0.00074 -3.14144 -3.07727 0.06267 -0.00163 3.13832 0.00315 3.14154 -3.13937 -0.00097 0.00162 3.13607 -3.13831 -0.00385 -0.00316 3.14016 -3.14153 0.00179 0.00075 3.14061 -3.13366 0.00620 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.000025 0.000004 0.002632 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.642694e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2792.8851989863 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550324089 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.929075 0.000000 6.347286 6.587594 0.000000 5.548074 4.928865 2.257638 0.000000 10.598903 10.495260 5.132328 5.791539 0.000000 8.976022 9.217488 3.322314 5.154219 6.176049 0.000000 4.577821 5.265057 3.644422 3.159646 6.292211 6.917131 0.000000 3.186604 4.110115 3.733137 3.105367 7.443371 6.871034 1.511454 0.000000 4.553574 5.272532 2.321215 2.417578 6.135094 5.522130 1.531518 1.545150 0.000000 5.444266 5.401757 4.211293 3.111808 5.867561 7.493506 1.515702 2.634567 2.647365 0.000000 5.204742 6.439160 4.562177 4.579383 6.574044 7.619354 1.517633 2.574708 2.569110 2.534785 0.000000 2.737392 2.705439 4.351546 3.013769 8.162398 7.390469 2.614262 1.470570 2.633465 3.082164 3.870861 0.000000 5.366449 5.405329 1.367308 1.211311 5.554494 4.616568 2.625681 2.637424 1.472195 3.081750 3.852962 3.094089 0.000000 1.751372 1.753476 5.448682 4.158969 9.487125 8.270689 3.799559 2.489751 3.799334 4.304952 4.856817 1.331611 4.280661 0.000000 7.429270 7.238876 1.442607 2.657183 4.951803 2.620485 4.882227 4.973824 3.662813 5.147624 5.891248 5.319531 2.383127 6.370412 0.000000 8.446325 8.037498 2.468892 3.148554 3.683971 3.463232 5.253755 5.711471 4.374102 5.148447 6.199531 6.064270 3.121071 7.237726 1.521868 0.000000 8.215084 8.296031 2.313443 4.032974 5.523053 1.151979 5.954217 5.956289 4.600648 6.428106 6.775338 6.420103 3.560771 7.369988 1.468850 2.467403 0.000000 8.811530 8.671423 2.866532 3.771518 2.430005 4.102692 5.035423 5.817315 4.398704 4.900999 5.700317 6.424924 3.490468 7.691436 2.522454 1.394475 3.249363 0.000000 9.274544 8.453758 3.693045 3.788113 4.163515 4.194456 6.287030 6.693594 5.501456 5.943056 7.350183 6.801546 4.135627 7.915336 2.518306 1.394030 3.324396 2.425765 0.000000 9.935472 9.622837 4.231926 4.786591 1.381324 5.229110 5.920453 6.876565 5.544544 5.503459 6.496972 7.433977 4.688830 8.729800 3.797538 2.400807 4.475301 1.393133 2.783987 0.000000 10.357081 9.443765 4.831692 4.813415 3.641436 5.295416 7.020056 7.638348 6.457627 6.457000 7.983463 7.773070 5.193768 8.939811 3.799168 2.406797 4.527713 2.793307 1.394546 2.405000 0.000000 10.664016 9.990746 5.055766 5.244562 2.362845 5.745595 6.864317 7.724696 6.482552 6.263296 7.610239 8.061956 5.430258 9.315479 4.306065 2.784540 5.007242 2.425506 2.419307 1.394438 1.391525 0.000000 10.011852 10.200438 5.046329 5.759007 1.391950 6.559870 5.543176 6.826165 5.587292 5.225507 5.559239 7.715192 5.340675 9.039730 5.257914 4.258199 5.878948 2.887651 5.036912 2.393943 4.760354 3.590100 0.000000 10.613045 11.121697 5.696438 6.761700 2.382630 6.878466 6.198751 7.470922 6.202928 6.130826 5.919442 8.529509 6.151306 9.825079 6.018797 5.193729 6.379938 3.804404 6.091785 3.480025 5.879466 4.704342 1.390383 0.000000 9.124867 9.257088 4.922884 5.187521 2.421165 7.085357 4.570595 5.962258 4.932570 4.057003 4.598972 6.801917 4.855301 8.118387 5.358431 4.484659 6.247064 3.279728 5.275827 3.009109 5.107044 4.090892 1.393705 2.427428 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8.276171 6.040202 8.338461 6.094108 8.367169 7.341039 3.860142 3.402527 3.402099 2.153970 2.154633 1.084150 6.938171 5.815911 4.657020 5.694277 6.368129 4.588427 3.310500 4.764217 8.087132 8.543334 5.263916 9.286664 9.337021 7.628550 4.310192 4.305924 2.484608 2.483260 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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0.2148623 0.0867502 0.0722074 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.16D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 5.92D-07 NBFU= 745 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 752 751 752 752 752 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96770564663 -2050.96770564658 0.000000000053 -2050.96770565 2 2.043969543872e+03 -1.040375101048e+04 3.515982584696e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323408104 LenY= 11322808254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14546 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 750000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.88D-14 1.00D-09 XBig12= 3.16D+02 7.08D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.88D-14 1.00D-09 XBig12= 5.72D+01 1.04D+00. 141 vectors produced by pass 2 Test12= 6.88D-14 1.00D-09 XBig12= 9.96D-01 8.18D-02. 141 vectors produced by pass 3 Test12= 6.88D-14 1.00D-09 XBig12= 4.63D-03 5.63D-03. 141 vectors produced by pass 4 Test12= 6.88D-14 1.00D-09 XBig12= 1.56D-05 3.05D-04. 131 vectors produced by pass 5 Test12= 6.88D-14 1.00D-09 XBig12= 2.90D-08 1.09D-05. 56 vectors produced by pass 6 Test12= 6.88D-14 1.00D-09 XBig12= 3.81D-11 4.74D-07. 3 vectors produced by pass 7 Test12= 6.88D-14 1.00D-09 XBig12= 6.15D-14 3.39D-08. 1 vectors produced by pass 8 Test12= 6.88D-14 1.00D-09 XBig12= 1.28D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 896 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 400.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.635 1.344 420.831 7.075 37.812 357.400 458.209 1.624 455.281 12.393 46.387 423.714 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78182.800S Sun Sep 8 17:16:18 2024 -101.57419 -101.57205 -19.19213 -19.17141 -19.13229 -14.33497 -10.32499 -10.29095 -10.28915 -10.24940 -10.24220 -10.23432 -10.21127 -10.20704 -10.20568 -10.20279 -10.20114 -10.18667 -10.18631 -10.18302 -10.18241 -10.18218 -10.18195 -10.18101 -10.17982 -10.17711 -10.16262 -10.16093 -9.48856 -9.48636 -7.25335 -7.25125 -7.24327 -7.24300 -7.24099 -7.24079 -1.13204 -1.08914 -1.04668 -0.93521 -0.92413 -0.89599 -0.88051 -0.86328 -0.84384 -0.81716 -0.77570 -0.77237 -0.75821 -0.75685 -0.74018 -0.72974 -0.69676 -0.67547 -0.64776 -0.62754 -0.61946 -0.60287 -0.59511 -0.57648 -0.56121 -0.55325 -0.54077 -0.52553 -0.51868 -0.50355 -0.49669 -0.49225 -0.48741 -0.48306 -0.48034 -0.46375 -0.45367 -0.45017 -0.44755 -0.44056 -0.43571 -0.43021 -0.42206 -0.41725 -0.41382 -0.40692 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0.23202 0.23310 0.23517 0.23649 0.23895 0.24044 0.24338 0.24463 0.24522 0.25066 0.25117 0.25310 0.25610 0.25813 0.25916 0.26136 0.26467 0.26572 0.27091 0.27244 0.27515 0.27862 0.27968 0.28253 0.28463 0.28535 0.28954 0.29002 0.29379 0.29828 0.30144 0.30410 0.30921 0.30990 0.31515 0.31715 0.32059 0.32526 0.32787 0.33199 0.33406 0.33553 0.33711 0.34287 0.34445 0.34669 0.35073 0.35334 0.35808 0.36089 0.36513 0.36683 0.37283 0.37488 0.37905 0.38375 0.38548 0.39423 0.40041 0.40370 0.40925 0.41198 0.41496 0.42210 0.43045 0.43732 0.44396 0.44932 0.45348 0.45720 0.46218 0.47158 0.47339 0.48021 0.48489 0.49050 0.49284 0.49754 0.50428 0.51203 0.51842 0.52730 0.53297 0.54670 0.54809 0.55213 0.55722 0.56026 0.56236 0.56619 0.56702 0.56851 0.57397 0.58008 0.58553 0.59366 0.59830 0.60071 0.60451 0.60744 0.61308 0.61620 0.62389 0.63467 0.63681 0.64140 0.64546 0.65149 0.65519 0.65738 0.66372 0.66953 0.67205 0.67469 0.67584 0.68010 0.68346 0.68922 0.69576 0.69785 0.70233 0.70382 0.70639 0.70798 0.71473 0.71894 0.72313 0.72639 0.72814 0.73494 0.73824 0.74035 0.74251 0.74602 0.75156 0.75522 0.75813 0.76058 0.76393 0.76750 0.77391 0.77775 0.78367 0.78715 0.79100 0.79474 0.80202 0.80657 0.81245 0.81923 0.82153 0.83207 0.83478 0.83706 0.84393 0.84817 0.85223 0.85594 0.86233 0.86528 0.86881 0.87642 0.87952 0.88453 0.88802 0.89441 0.90061 0.90498 0.91377 0.91616 0.92561 0.93197 0.93355 0.94017 0.94348 0.94802 0.94848 0.95344 0.95904 0.96106 0.97023 0.97749 0.98328 0.98979 0.99633 1.00132 1.00456 1.01368 1.01948 1.02519 1.03884 1.04357 1.05063 1.05861 1.06476 1.06828 1.07168 1.07872 1.08963 1.09176 1.09597 1.10086 1.11222 1.11791 1.12011 1.13738 1.14081 1.14321 1.15285 1.16121 1.18026 1.19395 1.19730 1.20508 1.21451 1.23080 1.23661 1.23923 1.26254 1.27494 1.29592 1.30391 1.30879 1.31221 1.31975 1.33358 1.33879 1.34490 1.36023 1.36304 1.38894 1.39955 1.40531 1.40758 1.42436 1.45025 1.45572 1.46571 1.46920 1.47504 1.47911 1.48867 1.49192 1.50141 1.51149 1.51804 1.52065 1.52884 1.53870 1.54008 1.54369 1.56055 1.56280 1.57520 1.57621 1.57658 1.58164 1.58935 1.59715 1.60135 1.60438 1.61252 1.61881 1.63243 1.63868 1.64711 1.65853 1.66549 1.66895 1.67570 1.68289 1.68753 1.68950 1.69614 1.70403 1.70728 1.71850 1.72757 1.72845 1.73681 1.74016 1.74663 1.75208 1.75771 1.76322 1.76808 1.78548 1.78930 1.79717 1.80753 1.81994 1.82330 1.83353 1.83473 1.84004 1.84172 1.86031 1.86360 1.87954 1.90190 1.90576 1.91230 1.91894 1.92359 1.92566 1.93417 1.93955 1.94481 1.95111 1.95908 1.96442 1.96758 1.97963 1.98717 1.99224 2.00467 2.00611 2.01188 2.02354 2.02821 2.03149 2.03753 2.04774 2.05248 2.05844 2.06967 2.07696 2.08742 2.09370 2.09518 2.09711 2.10567 2.11260 2.12326 2.14695 2.16812 2.18305 2.18742 2.20205 2.21431 2.22767 2.24133 2.25055 2.25210 2.26590 2.26889 2.28598 2.29332 2.31725 2.33377 2.33759 2.34222 2.35320 2.36191 2.38535 2.40346 2.40752 2.41662 2.42275 2.43141 2.44724 2.45085 2.45893 2.47132 2.48905 2.49639 2.50863 2.51858 2.52673 2.53137 2.54745 2.56256 2.58020 2.58954 2.59463 2.61353 2.62294 2.63853 2.64572 2.65234 2.66343 2.66984 2.67719 2.68605 2.69500 2.71108 2.71360 2.72342 2.73239 2.73981 2.74371 2.75095 2.75517 2.75529 2.76084 2.76838 2.77141 2.78259 2.78496 2.79247 2.79908 2.80195 2.80780 2.81699 2.82894 2.83111 2.83925 2.85897 2.86238 2.87088 2.87684 2.88548 2.89211 2.89533 2.89826 2.91056 2.92817 2.93615 2.93786 2.94750 2.95692 2.96794 2.97261 2.97731 2.98761 2.99273 3.00911 3.03872 3.04418 3.05364 3.07063 3.08245 3.09158 3.10422 3.11413 3.11492 3.13481 3.14988 3.15640 3.16420 3.17499 3.18080 3.19108 3.21529 3.22674 3.23394 3.26431 3.29215 3.32829 3.34168 3.35701 3.36202 3.37737 3.38464 3.39321 3.41022 3.43728 3.45231 3.52908 3.54702 3.54927 3.57372 3.60730 3.61868 3.62236 3.65729 3.67594 3.69030 3.70764 3.72634 3.80001 3.82068 3.83972 3.84575 3.87163 3.89787 3.96724 3.99240 4.01164 4.01515 4.02407 4.03582 4.06914 4.09761 4.13669 4.14486 4.15662 4.17155 4.18312 4.18690 4.24758 4.31659 4.33182 4.54754 4.56179 4.61620 4.84104 4.85147 5.11559 5.14198 5.16673 5.30691 5.42204 5.44172 5.65243 5.88150 5.90688 9.75171 9.77932 23.49803 23.59889 23.62000 23.76468 23.80142 23.86461 23.88067 23.94532 23.95201 23.95841 23.97785 23.98741 24.00140 24.01451 24.07190 24.07582 24.08802 24.09841 24.18112 24.18244 24.19392 24.35452 25.80206 25.84926 25.91484 26.04504 26.44084 26.53511 35.87891 49.92815 49.98474 50.02697 215.74297 215.77124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.370104 0.552121 0.186546 -0.243667 0.002324 -0.334449 0.105941 0.743731 -0.469299 -0.769462 -0.434921 -0.702221 -0.627343 -0.686120 0.799410 1.021814 -0.482818 0.775019 -0.214640 -1.535498 -0.337028 -0.263007 -0.613271 -0.103439 0.477291 -0.193287 -0.108193 -0.247382 0.179607 0.208361 0.157888 0.171107 0.157422 0.164963 0.174754 0.156080 0.207346 0.245100 0.186258 0.156705 0.169320 0.164843 0.162320 0.171703 0.165234 0.173602 0.159134 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C 0.370104 0.552121 0.186546 -0.243667 0.002324 -0.334449 0.105941 0.923338 -0.260937 -0.283045 0.060876 -0.494875 -0.627343 -0.686120 1.044510 1.021814 -0.482818 0.961277 -0.057935 -1.535498 -0.167708 -0.098165 -0.613271 0.058880 0.648993 -0.028053 0.065409 -0.088249 -0.00000 4.04550952e-01 1.93733058e+00 -9.93991211e-01 4.22634920e+02 1.34429503e+00 4.20830958e+02 7.07543592e+00 3.78115833e+01 3.57400235e+02 -5.8128 -0.0012 0.0010 0.0013 1.7498 6.7568 14.7861 16.1819 18.1450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6830 15.9146 18.1123 32.8374 34.6645 42.5905 55.0504 62.1364 82.3083 87.5854 94.6536 118.6888 141.6432 162.0463 176.4844 197.0820 218.0457 223.3376 238.2695 246.7798 258.4013 266.4220 277.5183 319.1564 330.0682 335.4312 357.2676 378.6554 406.2239 410.7302 425.0037 426.6838 446.8460 470.0446 474.2888 485.9665 489.8243 511.7318 571.6681 582.2361 600.6511 628.5592 642.8605 648.0711 658.4151 664.7358 704.5620 708.3137 747.4570 763.2124 788.2268 792.7760 800.5965 808.1334 841.0015 844.1410 852.2912 891.6875 896.9895 908.0894 914.2947 927.0837 961.9175 967.3302 977.1693 985.1937 989.6184 994.7055 1005.5347 1007.1523 1013.9456 1015.6734 1022.2657 1030.6247 1042.3491 1076.8580 1089.8905 1096.2354 1108.8403 1141.2321 1148.2483 1161.1234 1178.1348 1184.6118 1186.5606 1188.8350 1219.6319 1251.7513 1253.1632 1286.0159 1317.5697 1319.4659 1327.7621 1333.0196 1345.2875 1349.3859 1369.7824 1409.3521 1418.0210 1426.9569 1440.1657 1470.7636 1477.0427 1479.8241 1486.7998 1496.8759 1510.3807 1514.9263 1516.3085 1622.0884 1626.9045 1637.0500 1638.7452 1671.8859 1741.4789 2356.8809 3022.2071 3039.3713 3074.3595 3086.1531 3097.7338 3100.4306 3142.5100 3165.8988 3169.1544 3175.4474 3178.6390 3184.7785 3185.9502 3187.3880 3193.5751 3197.4642 3197.6206 3201.2172 3209.5620 5.0490 6.9091 10.8490 5.7607 7.8703 7.4749 5.9632 6.7043 6.6283 6.2970 6.4832 4.7306 5.2326 3.0550 6.3942 2.2753 3.9895 2.1340 3.0561 3.3322 2.7211 3.6990 3.0262 6.4716 5.1958 5.2917 4.9307 7.2052 4.8983 3.6378 3.9020 3.4783 6.1682 3.3516 3.8503 4.4912 3.6049 3.0258 5.4379 7.6825 5.8869 6.4897 7.1114 5.1596 5.0876 4.6353 2.0903 1.9064 3.9741 4.5140 4.0123 2.4443 1.9975 3.9622 4.0721 1.3150 4.5014 1.6774 1.5775 2.9518 1.4963 1.5364 3.1873 3.9122 1.8740 1.3650 1.3615 1.3336 2.7519 1.4421 6.0734 5.9476 1.4758 3.0433 2.0743 1.4397 2.7920 1.5012 1.6180 1.6854 2.1272 1.8305 1.1115 1.1704 1.1752 3.0864 3.4028 3.5157 2.0253 2.0403 1.2574 2.0634 1.6699 2.1959 1.9138 2.3567 1.4939 1.5073 1.2814 1.3071 1.8125 2.6049 1.0481 2.2828 1.0525 1.0975 2.3268 1.1054 2.3242 5.8544 6.0769 5.9363 6.4189 7.1567 11.6620 12.6730 1.0356 1.0427 1.0837 1.1014 1.1026 1.0969 1.0982 1.0889 1.0866 1.0879 1.0892 1.0894 1.0924 1.0925 1.0952 1.0980 1.0972 1.0915 1.0882 0.0004 0.0010 0.0021 0.0037 0.0056 0.0080 0.0106 0.0153 0.0265 0.0285 0.0342 0.0393 0.0619 0.0473 0.1173 0.0521 0.1118 0.0627 0.1022 0.1196 0.1070 0.1547 0.1373 0.3884 0.3335 0.3508 0.3708 0.6087 0.4762 0.3616 0.4153 0.3731 0.7256 0.4363 0.5103 0.6249 0.5096 0.4668 1.0471 1.5344 1.2514 1.5107 1.7316 1.2768 1.2995 1.2068 0.6113 0.5635 1.3082 1.5492 1.4687 0.9051 0.7543 1.5246 1.6969 0.5521 1.9265 0.7858 0.7478 1.4342 0.7369 0.7780 1.7376 2.1569 1.0543 0.7806 0.7856 0.7774 1.6394 0.8618 3.6789 3.6150 0.9086 1.9046 1.3278 0.9837 1.9541 1.0629 1.1721 1.2933 1.6524 1.4540 0.9089 0.9677 0.9749 2.5700 2.9822 3.2456 1.8739 1.9881 1.2861 2.1166 1.7345 2.2989 2.0407 2.5283 1.6515 1.7640 1.5181 1.5681 2.2150 3.3199 1.3473 2.9453 1.3709 1.4489 3.1274 1.4947 3.1485 9.0758 9.4767 9.3733 10.1562 11.7862 20.8381 41.4769 5.5731 5.6750 6.0351 6.1808 6.2340 6.2124 6.3900 6.4302 6.4299 6.4632 6.4837 6.5105 6.5331 6.5392 6.5810 6.6140 6.6098 6.5906 6.6044 0.6228 0.1676 0.9011 1.4564 0.5646 0.5311 1.1420 3.6430 3.7545 0.8117 6.5418 3.6227 1.3864 3.2158 0.9683 0.9064 2.1135 1.4318 3.6482 0.6748 2.4039 8.4214 4.1329 10.6664 5.7908 6.4754 2.8627 9.9524 10.0754 4.4503 12.6018 6.9888 5.9313 6.4424 9.8121 2.0359 29.9703 8.5882 0.5216 1.4438 1.4642 0.6697 39.1586 2.5444 1.1088 7.4942 74.3320 52.5354 10.8479 4.0869 107.3967 170.5352 35.9500 80.2072 83.8684 8.5770 59.1843 8.8567 83.5790 47.0488 12.9539 11.2033 55.7881 33.2761 11.0699 10.5142 0.0039 0.6237 35.3128 7.4112 9.2998 0.4340 64.9895 99.7211 19.6004 46.1406 521.5707 23.1549 11.2627 187.5286 153.9818 43.2964 2.8311 46.3752 4.8204 137.4867 215.0554 493.5765 23.0050 54.3601 29.9957 8.7171 2.0759 25.1781 2.1460 17.3718 25.2514 118.9812 18.7517 25.0795 114.0571 59.3341 1.8599 17.0807 13.2495 14.4599 212.5757 5.4437 31.4371 183.1463 21.7019 45.4098 1.7525 27.7566 396.1195 27.3316 36.7897 41.0434 9.7327 28.5138 24.8360 43.3140 12.0703 1.5165 0.4998 3.8496 8.0037 1.1059 21.0715 8.6457 10.6801 5.5989 3.3600 1.8301 25.6278 -0.03 0.02 -0.02 -0.03 0.02 -0.01 -0.03 -0.05 -0.00 -0.02 -0.03 -0.01 0.06 -0.02 0.18 -0.04 -0.09 -0.04 -0.02 -0.04 0.03 -0.02 -0.04 0.02 -0.02 -0.05 0.02 -0.02 -0.02 0.03 -0.01 -0.05 0.05 -0.03 -0.02 0.01 -0.02 -0.04 0.00 -0.03 0.00 -0.00 -0.01 -0.04 -0.02 -0.00 -0.01 -0.00 -0.03 -0.07 -0.03 0.02 -0.03 0.08 -0.02 0.05 -0.06 0.03 0.00 0.09 -0.02 0.08 -0.05 0.01 0.06 0.03 0.05 0.01 0.07 0.14 0.16 -0.08 -0.02 -0.09 0.10 0.16 0.19 -0.19 -0.01 -0.05 -0.01 0.08 0.09 -0.16 -0.02 -0.04 0.03 -0.02 -0.06 0.02 -0.02 -0.04 0.03 -0.01 -0.00 0.04 -0.04 -0.01 0.02 -0.01 -0.04 0.06 -0.01 -0.05 0.05 -0.01 -0.06 0.05 -0.03 -0.03 0.02 -0.00 -0.04 -0.05 0.04 -0.07 0.12 -0.04 0.06 -0.12 -0.03 0.12 -0.10 0.01 0.08 0.04 0.20 0.24 -0.10 -0.09 -0.19 0.21 0.23 0.30 -0.31 -0.06 -0.13 0.01 0.10 0.12 -0.25 0.02 0.17 0.01 -0.06 0.04 0.10 0.02 -0.06 -0.06 0.03 -0.01 -0.07 0.02 0.04 0.07 -0.09 -0.15 -0.08 0.02 -0.03 -0.02 0.03 -0.03 0.02 0.05 -0.03 -0.04 -0.04 -0.02 -0.04 0.04 -0.03 -0.03 -0.00 -0.03 0.05 0.04 -0.03 -0.06 -0.01 0.05 0.05 0.02 -0.05 -0.08 0.07 -0.03 -0.02 -0.04 -0.11 -0.08 0.02 -0.01 -0.01 0.15 -0.05 0.02 0.07 0.01 0.05 0.20 -0.03 0.08 0.16 -0.00 0.10 -0.04 0.02 0.02 -0.15 0.05 0.07 -0.00 -0.01 -0.07 -0.22 0.04 0.02 -0.07 -0.02 -0.12 -0.18 0.00 -0.07 0.07 -0.03 0.04 0.09 -0.04 -0.04 -0.04 -0.05 -0.08 -0.04 -0.00 -0.01 -0.09 -0.01 -0.05 0.02 -0.03 -0.01 0.04 -0.03 -0.07 0.08 -0.04 -0.02 -0.03 -0.09 0.08 0.03 -0.03 -0.14 -0.05 0.00 -0.04 0.19 -0.07 0.01 0.27 -0.04 0.12 0.19 0.01 0.15 -0.18 0.08 0.15 0.08 -0.03 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6952,-5.0861,-1.4279;.3105,-6.0793,-.0473;-.7301,.2569,-1.5191;-1.2053,-1.3893,-.049;-1.5127,4.0893,1.8037;-2.4758,1.8343,-3.8647;1.8605,-1.0971,.6573;1.7672,-2.2457,-.3207;1.0849,-.8987,-.6482;1.1349,-1.1437,1.9873;3.1926,-.373,.7235;.9851,-3.4593,-.0413;-.3801,-.7543,-.6679;1.2965,-4.6871,-.4522;-2.1397,.552,-1.6043;-2.6378,1.3879,-.4342;-2.3081,1.2666,-2.8765;-1.7928,2.3309,.1501;-3.9471,1.2238,.0155;-2.2739,3.1052,1.2036;-4.416,2.0214,1.0589;-3.584,2.9615,1.6591;-.1335,3.9247,1.8951;.6755,4.9417,1.4009;.4098,2.8106,2.5323;2.0594,4.841,1.5489;1.7928,2.7201,2.6715;2.6209,3.732,2.1813;2.6547,-2.4037,-.9211;1.584,-.3056,-1.4034;.9807,-.1267,2.3568;1.7504,-1.6787,2.717;.1626,-1.6298,1.9389;3.8438,-.8539,1.4604;3.0456,.6676,1.0265;3.7075,-.3785,-.2404;.0813,-3.3638,.5455;-2.7086,-.3794,-1.666;-.7783,2.4568,-.2056;-4.591,.4804,-.4404;-5.4318,1.8995,1.4171;-3.9294,3.5806,2.4786;.2185,5.7935,.9111;-.2441,2.0338,2.9109;2.6961,5.6307,1.1657;2.2231,1.8595,3.1703;3.6965,3.6559,2.2937; Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6952,-5.0861,-1.4279;.3105,-6.0793,-.0473;-.7301,.2569,-1.5191;-1.2053,-1.3893,-.049;-1.5127,4.0893,1.8037;-2.4758,1.8343,-3.8647;1.8605,-1.0971,.6573;1.7672,-2.2457,-.3207;1.0849,-.8987,-.6482;1.1349,-1.1437,1.9873;3.1926,-.373,.7235;.9851,-3.4593,-.0413;-.3801,-.7543,-.6679;1.2965,-4.6871,-.4522;-2.1397,.552,-1.6043;-2.6378,1.3879,-.4342;-2.3081,1.2666,-2.8765;-1.7928,2.3309,.1501;-3.9471,1.2238,.0155;-2.2739,3.1052,1.2036;-4.416,2.0214,1.0589;-3.584,2.9615,1.6591;-.1335,3.9247,1.8951;.6755,4.9417,1.4009;.4098,2.8106,2.5323;2.0594,4.841,1.5489;1.7928,2.7201,2.6715;2.6209,3.732,2.1813;2.6547,-2.4037,-.9211;1.584,-.3056,-1.4034;.9807,-.1267,2.3568;1.7504,-1.6787,2.717;.1626,-1.6298,1.9389;3.8438,-.8539,1.4604;3.0456,.6676,1.0265;3.7075,-.3785,-.2404;.0813,-3.3638,.5455;-2.7086,-.3794,-1.666;-.7783,2.4568,-.2056;-4.591,.4804,-.4404;-5.4318,1.8995,1.4171;-3.9294,3.5806,2.4786;.2185,5.7935,.9111;-.2441,2.0338,2.9109;2.6961,5.6307,1.1657;2.2231,1.8595,3.1703;3.6965,3.6559,2.2937; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Alphacypermethrin CONF271 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2792.8851989863 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550324089 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929075 0.000000 6.347286 6.587594 0.000000 5.548074 4.928865 2.257638 0.000000 10.598903 10.495260 5.132328 5.791539 0.000000 8.976022 9.217488 3.322314 5.154219 6.176049 0.000000 4.577821 5.265057 3.644422 3.159646 6.292211 6.917131 0.000000 3.186604 4.110115 3.733137 3.105367 7.443371 6.871034 1.511454 0.000000 4.553574 5.272532 2.321215 2.417578 6.135094 5.522130 1.531518 1.545150 0.000000 5.444266 5.401757 4.211293 3.111808 5.867561 7.493506 1.515702 2.634567 2.647365 0.000000 5.204742 6.439160 4.562177 4.579383 6.574044 7.619354 1.517633 2.574708 2.569110 2.534785 0.000000 2.737392 2.705439 4.351546 3.013769 8.162398 7.390469 2.614262 1.470570 2.633465 3.082164 3.870861 0.000000 5.366449 5.405329 1.367308 1.211311 5.554494 4.616568 2.625681 2.637424 1.472195 3.081750 3.852962 3.094089 0.000000 1.751372 1.753476 5.448682 4.158969 9.487125 8.270689 3.799559 2.489751 3.799334 4.304952 4.856817 1.331611 4.280661 0.000000 7.429270 7.238876 1.442607 2.657183 4.951803 2.620485 4.882227 4.973824 3.662813 5.147624 5.891248 5.319531 2.383127 6.370412 0.000000 8.446325 8.037498 2.468892 3.148554 3.683971 3.463232 5.253755 5.711471 4.374102 5.148447 6.199531 6.064270 3.121071 7.237726 1.521868 0.000000 8.215084 8.296031 2.313443 4.032974 5.523053 1.151979 5.954217 5.956289 4.600648 6.428106 6.775338 6.420103 3.560771 7.369988 1.468850 2.467403 0.000000 8.811530 8.671423 2.866532 3.771518 2.430005 4.102692 5.035423 5.817315 4.398704 4.900999 5.700317 6.424924 3.490468 7.691436 2.522454 1.394475 3.249363 0.000000 9.274544 8.453758 3.693045 3.788113 4.163515 4.194456 6.287030 6.693594 5.501456 5.943056 7.350183 6.801546 4.135627 7.915336 2.518306 1.394030 3.324396 2.425765 0.000000 9.935472 9.622837 4.231926 4.786591 1.381324 5.229110 5.920453 6.876565 5.544544 5.503459 6.496972 7.433977 4.688830 8.729800 3.797538 2.400807 4.475301 1.393133 2.783987 0.000000 10.357081 9.443765 4.831692 4.813415 3.641436 5.295416 7.020056 7.638348 6.457627 6.457000 7.983463 7.773070 5.193768 8.939811 3.799168 2.406797 4.527713 2.793307 1.394546 2.405000 0.000000 10.664016 9.990746 5.055766 5.244562 2.362845 5.745595 6.864317 7.724696 6.482552 6.263296 7.610239 8.061956 5.430258 9.315479 4.306065 2.784540 5.007242 2.425506 2.419307 1.394438 1.391525 0.000000 10.011852 10.200438 5.046329 5.759007 1.391950 6.559870 5.543176 6.826165 5.587292 5.225507 5.559239 7.715192 5.340675 9.039730 5.257914 4.258199 5.878948 2.887651 5.036912 2.393943 4.760354 3.590100 0.000000 10.613045 11.121697 5.696438 6.761700 2.382630 6.878466 6.198751 7.470922 6.202928 6.130826 5.919442 8.529509 6.151306 9.825079 6.018797 5.193729 6.379938 3.804404 6.091785 3.480025 5.879466 4.704342 1.390383 0.000000 9.124867 9.257088 4.922884 5.187521 2.421165 7.085357 4.570595 5.962258 4.932570 4.057003 4.598972 6.801917 4.855301 8.118387 5.358431 4.484659 6.247064 3.279728 5.275827 3.009109 5.107044 4.090892 1.393705 2.427428 0.000000 10.383269 11.174037 6.181277 7.213023 3.659167 7.675667 6.007994 7.335023 6.222624 6.071536 5.399142 8.519282 6.494064 9.765768 6.780159 6.157928 7.171819 4.805929 7.177227 4.680766 7.079577 5.949109 2.401747 1.395403 2.794787 0.000000 8.863192 9.328396 5.476689 5.768633 3.681608 7.856752 4.316600 5.797731 4.961622 3.978740 3.914232 6.796878 5.286324 8.054222 6.200654 5.572334 7.050557 4.400679 6.499211 4.340696 6.452769 5.476609 2.400942 2.792515 1.392970 2.414381 0.000000 9.528362 10.323055 6.082674 6.770626 4.166184 8.132209 5.120648 6.536182 5.639921 5.100795 4.393448 7.702640 6.103361 8.920169 6.863429 6.323758 7.480271 5.056702 7.356636 5.030742 7.328304 6.274320 2.775992 2.420164 2.421016 1.394713 1.396352 0.000000 2.730148 4.446261 4.346685 4.085261 8.182338 7.276589 2.197548 1.083079 2.191783 3.515081 2.667886 2.162420 3.463332 2.697828 5.673541 6.528731 6.474924 6.583637 7.590765 7.691147 8.573043 8.623487 7.466809 7.953811 6.644850 7.677279 6.316870 6.875464 0.000000 4.907916 6.065972 2.384349 3.284646 6.260227 5.207698 2.224758 2.229309 1.082161 3.521460 2.667488 3.487056 2.144727 4.492665 3.826444 4.650936 4.448661 4.557153 5.911453 5.771810 6.890438 6.838245 5.632544 6.018610 5.155514 5.952305 5.079721 5.497955 2.404341 0.000000 6.469793 6.454575 4.254021 3.487170 4.929309 7.382469 2.145645 3.503936 3.104335 1.092961 2.760538 4.105734 3.375588 5.365335 5.088002 4.814314 6.335996 4.312979 5.620378 4.729499 5.951771 5.555224 4.227109 5.166792 2.997419 5.147279 2.977126 4.196504 4.327942 3.812453 0.000000 5.448199 5.392521 5.276751 4.058366 6.689700 8.574476 2.143013 3.090178 3.517975 1.094291 2.785516 3.371128 4.105023 4.393176 6.227535 6.212137 7.512214 5.934650 6.941446 6.432081 7.380007 7.148870 5.968461 6.835011 4.688825 6.630742 4.399313 5.506402 3.818230 4.346327 1.769411 0.000000 5.449332 4.874906 4.039086 2.424980 5.960953 7.255578 2.192946 2.839009 2.842249 1.088158 3.498241 2.818677 2.802949 4.043540 4.755495 4.751882 6.138511 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8.276171 6.040202 8.338461 6.094108 8.367169 7.341039 3.860142 3.402527 3.402099 2.153970 2.154633 1.084150 6.938171 5.815911 4.657020 5.694277 6.368129 4.588427 3.310500 4.764217 8.087132 8.543334 5.263916 9.286664 9.337021 7.628550 4.310192 4.305924 2.484608 2.483260 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9009,.7549,.9365;-5.8576,-.9211,-1.4653;.091,-1.3002,1.3395;-1.0231,-1.38,-.6225;4.5525,.1838,-.718;1.6265,-3.5696,3.2183;-1.5179,1.6795,-.0076;-2.7548,.9544,.4707;-1.3568,.462,.9074;-1.0889,1.6163,-1.46;-1.221,3.0146,.6501;-3.6048,.163,-.4314;-.793,-.8076,.42;-4.9251,.0277,-.323;.7667,-2.5217,.9756;1.923,-2.2905,.0136;1.2379,-3.0945,2.2434;2.6691,-1.1156,.1001;2.2435,-3.2749,-.9201;3.7402,-.9321,-.7717;3.3308,-3.0807,-1.7715;4.0811,-1.9107,-1.7046;4.009,1.4057,-.3317;4.6255,2.0898,.71;2.9301,1.9551,-1.0221;4.1514,3.3525,1.0676;2.4642,3.2152,-.654;3.0709,3.9168,.3897;-3.2812,1.4418,1.2821;-1.0961,.6801,1.9348;-.0203,1.8324,-1.5365;-1.6294,2.3776,-2.0307;-1.2659,.6496,-1.9272;-1.72,3.8207,.1027;-.1454,3.2123,.6417;-1.5654,3.0434,1.6868;-3.1346,-.3563,-1.2557;.0515,-3.2225,.5372;2.4182,-.3563,.8296;1.6496,-4.1795,-.9842;3.5862,-3.8394,-2.5024;4.9214,-1.7396,-2.367;5.4621,1.632,1.2246;2.4701,1.4015,-1.8322;4.6276,3.8914,1.8791;1.6289,3.6517,-1.1892;2.7039,4.8975,.6707; 0.2148623 0.0867502 0.0722074 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.16D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 5.92D-07 NBFU= 745 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 752 751 752 752 752 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96770564667 -2050.96770564677 -0.000000000103 -2050.96770565 2 2.043969543779e+03 -1.040375100948e+04 3.515982583791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323408104 LenY= 11322808254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.70728 1.71850 1.72757 1.72845 1.73681 1.74016 1.74663 1.75208 1.75771 1.76322 1.76808 1.78548 1.78930 1.79717 1.80753 1.81994 1.82330 1.83353 1.83473 1.84004 1.84172 1.86031 1.86360 1.87954 1.90190 1.90576 1.91230 1.91894 1.92359 1.92566 1.93417 1.93955 1.94481 1.95111 1.95908 1.96442 1.96758 1.97963 1.98717 1.99224 2.00467 2.00611 2.01188 2.02354 2.02821 2.03149 2.03753 2.04774 2.05248 2.05844 2.06967 2.07696 2.08742 2.09370 2.09518 2.09711 2.10567 2.11260 2.12326 2.14695 2.16812 2.18305 2.18742 2.20205 2.21431 2.22767 2.24133 2.25055 2.25210 2.26590 2.26889 2.28598 2.29332 2.31725 2.33377 2.33759 2.34222 2.35320 2.36191 2.38535 2.40346 2.40752 2.41662 2.42275 2.43141 2.44724 2.45085 2.45893 2.47132 2.48905 2.49639 2.50863 2.51858 2.52673 2.53137 2.54745 2.56256 2.58020 2.58954 2.59463 2.61353 2.62294 2.63853 2.64572 2.65234 2.66343 2.66984 2.67719 2.68605 2.69500 2.71108 2.71360 2.72342 2.73239 2.73981 2.74371 2.75095 2.75517 2.75529 2.76084 2.76838 2.77141 2.78259 2.78496 2.79247 2.79908 2.80195 2.80780 2.81699 2.82894 2.83111 2.83925 2.85897 2.86238 2.87088 2.87684 2.88548 2.89211 2.89533 2.89826 2.91056 2.92817 2.93615 2.93786 2.94750 2.95692 2.96794 2.97261 2.97731 2.98761 2.99273 3.00911 3.03872 3.04418 3.05364 3.07063 3.08245 3.09158 3.10422 3.11413 3.11492 3.13481 3.14988 3.15640 3.16420 3.17499 3.18080 3.19108 3.21529 3.22674 3.23394 3.26431 3.29215 3.32829 3.34168 3.35701 3.36202 3.37737 3.38464 3.39321 3.41022 3.43728 3.45231 3.52908 3.54702 3.54927 3.57372 3.60730 3.61868 3.62236 3.65729 3.67594 3.69030 3.70764 3.72634 3.80001 3.82068 3.83972 3.84575 3.87163 3.89787 3.96724 3.99240 4.01164 4.01515 4.02407 4.03582 4.06914 4.09761 4.13669 4.14486 4.15662 4.17155 4.18312 4.18690 4.24758 4.31659 4.33182 4.54754 4.56179 4.61620 4.84104 4.85147 5.11559 5.14198 5.16673 5.30691 5.42204 5.44172 5.65243 5.88150 5.90688 9.75171 9.77932 23.49803 23.59889 23.62000 23.76468 23.80142 23.86461 23.88067 23.94532 23.95201 23.95841 23.97785 23.98741 24.00140 24.01451 24.07190 24.07582 24.08802 24.09841 24.18112 24.18244 24.19392 24.35452 25.80206 25.84926 25.91484 26.04504 26.44084 26.53511 35.87891 49.92815 49.98474 50.02697 215.74297 215.77124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.370104 0.552121 0.186546 -0.243667 0.002324 -0.334449 0.105941 0.743731 -0.469299 -0.769462 -0.434921 -0.702221 -0.627343 -0.686120 0.799410 1.021814 -0.482818 0.775019 -0.214640 -1.535498 -0.337028 -0.263007 -0.613271 -0.103439 0.477291 -0.193287 -0.108193 -0.247382 0.179607 0.208361 0.157888 0.171107 0.157422 0.164963 0.174754 0.156080 0.207346 0.245100 0.186258 0.156705 0.169320 0.164843 0.162320 0.171703 0.165234 0.173602 0.159134 -0.00000 1.0283 4.9242 -2.5265 5.6292 -205.0249 -170.1650 -189.5808 0.4841 -9.9614 22.0134 -16.7680 18.0919 -1.3239 0.4841 -9.9614 22.0134 68.3042 42.6476 -71.0140 -23.4396 15.6312 13.4930 -31.0978 64.0002 -62.2262 66.0111 -14002.4446 -4817.7166 -1959.6252 -18.2694 13.3723 100.5576 396.6248 -151.2290 309.8006 -3018.4937 -2390.9261 -1303.5962 281.4157 -113.4381 83.7068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Alphacypermethrin CONF271 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9677056 RMSD=1.813e-10 Dipole=1.2118405,0.4411686,1.800484 Quadrupole=21.3851002,-12.7329182,-8.6521821,9.3409159,-6.1565879,4.3799589 PG=C01 [X(C22H19Cl2N1O3)] 0 2.695157759 -5.086060984 -1.4279295947 0 0.3104752142 -6.0792944542 -0.0472570471 0 -0.7301397958 0.2568842933 -1.5191112059 0 -1.2052935204 -1.3892891778 -0.0489851313 0 -1.5126925241 4.0893138576 1.8036717696 0 -2.4758389119 1.8343219789 -3.8647448236 0 1.8605038069 -1.097149295 0.6573466614 0 1.7672431137 -2.2457431916 -0.3206754323 0 1.0848768399 -0.8986851779 -0.6482419277 0 1.1349324424 -1.1437202284 1.9872831838 0 3.1925605362 -0.3729519353 0.7234728977 0 0.9850777064 -3.4593177031 -0.04133376 0 -0.3800893839 -0.7543113346 -0.6679480195 0 1.2965387549 -4.6870516407 -0.4522456671 0 -2.1396708415 0.5519682543 -1.6043242742 0 -2.6378142072 1.3879151134 -0.4342262434 0 -2.3080972741 1.2666328318 -2.876490192 0 -1.7928458599 2.3308579157 0.1501092069 0 -3.9470676927 1.2238157809 0.0154907125 0 -2.2739257024 3.1052217186 1.2035518778 0 -4.41599778 2.0214211087 1.0588925873 0 -3.5839820926 2.9615252798 1.65913894 0 -0.1335451123 3.9246516048 1.8951226355 0 0.6754926979 4.9416777646 1.4008741728 0 0.4097837908 2.8105650551 2.5323176521 0 2.0593624178 4.840994959 1.5489159292 0 1.7928315011 2.720138841 2.6714878733 0 2.620923618 3.7319631533 2.1813105634 0 2.6547383909 -2.4036815468 -0.9210642231 0 1.5840096187 -0.3056441186 -1.4033857356 0 0.9807138765 -0.1267369551 2.3567770266 0 1.7503677305 -1.6787341692 2.7169908271 0 0.1625741056 -1.6297914033 1.9388844353 0 3.8437939321 -0.8538551888 1.4604177864 0 3.0456144864 0.6675670968 1.0265161707 0 3.7074592131 -0.3785114373 -0.2403537256 0 0.0812671327 -3.3637558874 0.5454611018 0 -2.7086174673 -0.3794097978 -1.6659698523 0 -0.7783167818 2.4567586122 -0.2056138071 0 -4.5909769636 0.480356392 -0.4403869451 0 -5.4317922918 1.8994721197 1.4170602298 0 -3.9293932814 3.5806314411 2.4785847612 0 0.2185348357 5.7935125148 0.9110596499 0 -0.2441160128 2.033768523 2.9109130145 0 2.6960576385 5.6306761865 1.1656709779 0 2.2230743577 1.8594975146 3.1703418851 0 3.6965450283 3.655870228 2.2936963077 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6952,-5.0861,-1.4279;.3105,-6.0793,-.0473;-.7301,.2569,-1.5191;-1.2053,-1.3893,-.049;-1.5127,4.0893,1.8037;-2.4758,1.8343,-3.8647;1.8605,-1.0971,.6573;1.7672,-2.2457,-.3207;1.0849,-.8987,-.6482;1.1349,-1.1437,1.9873;3.1926,-.373,.7235;.9851,-3.4593,-.0413;-.3801,-.7543,-.6679;1.2965,-4.6871,-.4522;-2.1397,.552,-1.6043;-2.6378,1.3879,-.4342;-2.3081,1.2666,-2.8765;-1.7928,2.3309,.1501;-3.9471,1.2238,.0155;-2.2739,3.1052,1.2036;-4.416,2.0214,1.0589;-3.584,2.9615,1.6591;-.1335,3.9247,1.8951;.6755,4.9417,1.4009;.4098,2.8106,2.5323;2.0594,4.841,1.5489;1.7928,2.7201,2.6715;2.6209,3.732,2.1813;2.6547,-2.4037,-.9211;1.584,-.3056,-1.4034;.9807,-.1267,2.3568;1.7504,-1.6787,2.717;.1626,-1.6298,1.9389;3.8438,-.8539,1.4604;3.0456,.6676,1.0265;3.7075,-.3785,-.2404;.0813,-3.3638,.5455;-2.7086,-.3794,-1.666;-.7783,2.4568,-.2056;-4.591,.4804,-.4404;-5.4318,1.8995,1.4171;-3.9294,3.5806,2.4786;.2185,5.7935,.9111;-.2441,2.0338,2.9109;2.6961,5.6307,1.1657;2.2231,1.8595,3.1703;3.6965,3.6559,2.2937; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Alphacypermethrin CONF271 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2792.8851989863 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550324089 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929075 0.000000 6.347286 6.587594 0.000000 5.548074 4.928865 2.257638 0.000000 10.598903 10.495260 5.132328 5.791539 0.000000 8.976022 9.217488 3.322314 5.154219 6.176049 0.000000 4.577821 5.265057 3.644422 3.159646 6.292211 6.917131 0.000000 3.186604 4.110115 3.733137 3.105367 7.443371 6.871034 1.511454 0.000000 4.553574 5.272532 2.321215 2.417578 6.135094 5.522130 1.531518 1.545150 0.000000 5.444266 5.401757 4.211293 3.111808 5.867561 7.493506 1.515702 2.634567 2.647365 0.000000 5.204742 6.439160 4.562177 4.579383 6.574044 7.619354 1.517633 2.574708 2.569110 2.534785 0.000000 2.737392 2.705439 4.351546 3.013769 8.162398 7.390469 2.614262 1.470570 2.633465 3.082164 3.870861 0.000000 5.366449 5.405329 1.367308 1.211311 5.554494 4.616568 2.625681 2.637424 1.472195 3.081750 3.852962 3.094089 0.000000 1.751372 1.753476 5.448682 4.158969 9.487125 8.270689 3.799559 2.489751 3.799334 4.304952 4.856817 1.331611 4.280661 0.000000 7.429270 7.238876 1.442607 2.657183 4.951803 2.620485 4.882227 4.973824 3.662813 5.147624 5.891248 5.319531 2.383127 6.370412 0.000000 8.446325 8.037498 2.468892 3.148554 3.683971 3.463232 5.253755 5.711471 4.374102 5.148447 6.199531 6.064270 3.121071 7.237726 1.521868 0.000000 8.215084 8.296031 2.313443 4.032974 5.523053 1.151979 5.954217 5.956289 4.600648 6.428106 6.775338 6.420103 3.560771 7.369988 1.468850 2.467403 0.000000 8.811530 8.671423 2.866532 3.771518 2.430005 4.102692 5.035423 5.817315 4.398704 4.900999 5.700317 6.424924 3.490468 7.691436 2.522454 1.394475 3.249363 0.000000 9.274544 8.453758 3.693045 3.788113 4.163515 4.194456 6.287030 6.693594 5.501456 5.943056 7.350183 6.801546 4.135627 7.915336 2.518306 1.394030 3.324396 2.425765 0.000000 9.935472 9.622837 4.231926 4.786591 1.381324 5.229110 5.920453 6.876565 5.544544 5.503459 6.496972 7.433977 4.688830 8.729800 3.797538 2.400807 4.475301 1.393133 2.783987 0.000000 10.357081 9.443765 4.831692 4.813415 3.641436 5.295416 7.020056 7.638348 6.457627 6.457000 7.983463 7.773070 5.193768 8.939811 3.799168 2.406797 4.527713 2.793307 1.394546 2.405000 0.000000 10.664016 9.990746 5.055766 5.244562 2.362845 5.745595 6.864317 7.724696 6.482552 6.263296 7.610239 8.061956 5.430258 9.315479 4.306065 2.784540 5.007242 2.425506 2.419307 1.394438 1.391525 0.000000 10.011852 10.200438 5.046329 5.759007 1.391950 6.559870 5.543176 6.826165 5.587292 5.225507 5.559239 7.715192 5.340675 9.039730 5.257914 4.258199 5.878948 2.887651 5.036912 2.393943 4.760354 3.590100 0.000000 10.613045 11.121697 5.696438 6.761700 2.382630 6.878466 6.198751 7.470922 6.202928 6.130826 5.919442 8.529509 6.151306 9.825079 6.018797 5.193729 6.379938 3.804404 6.091785 3.480025 5.879466 4.704342 1.390383 0.000000 9.124867 9.257088 4.922884 5.187521 2.421165 7.085357 4.570595 5.962258 4.932570 4.057003 4.598972 6.801917 4.855301 8.118387 5.358431 4.484659 6.247064 3.279728 5.275827 3.009109 5.107044 4.090892 1.393705 2.427428 0.000000 10.383269 11.174037 6.181277 7.213023 3.659167 7.675667 6.007994 7.335023 6.222624 6.071536 5.399142 8.519282 6.494064 9.765768 6.780159 6.157928 7.171819 4.805929 7.177227 4.680766 7.079577 5.949109 2.401747 1.395403 2.794787 0.000000 8.863192 9.328396 5.476689 5.768633 3.681608 7.856752 4.316600 5.797731 4.961622 3.978740 3.914232 6.796878 5.286324 8.054222 6.200654 5.572334 7.050557 4.400679 6.499211 4.340696 6.452769 5.476609 2.400942 2.792515 1.392970 2.414381 0.000000 9.528362 10.323055 6.082674 6.770626 4.166184 8.132209 5.120648 6.536182 5.639921 5.100795 4.393448 7.702640 6.103361 8.920169 6.863429 6.323758 7.480271 5.056702 7.356636 5.030742 7.328304 6.274320 2.775992 2.420164 2.421016 1.394713 1.396352 0.000000 2.730148 4.446261 4.346685 4.085261 8.182338 7.276589 2.197548 1.083079 2.191783 3.515081 2.667886 2.162420 3.463332 2.697828 5.673541 6.528731 6.474924 6.583637 7.590765 7.691147 8.573043 8.623487 7.466809 7.953811 6.644850 7.677279 6.316870 6.875464 0.000000 4.907916 6.065972 2.384349 3.284646 6.260227 5.207698 2.224758 2.229309 1.082161 3.521460 2.667488 3.487056 2.144727 4.492665 3.826444 4.650936 4.448661 4.557153 5.911453 5.771810 6.890438 6.838245 5.632544 6.018610 5.155514 5.952305 5.079721 5.497955 2.404341 0.000000 6.469793 6.454575 4.254021 3.487170 4.929309 7.382469 2.145645 3.503936 3.104335 1.092961 2.760538 4.105734 3.375588 5.365335 5.088002 4.814314 6.335996 4.312979 5.620378 4.729499 5.951771 5.555224 4.227109 5.166792 2.997419 5.147279 2.977126 4.196504 4.327942 3.812453 0.000000 5.448199 5.392521 5.276751 4.058366 6.689700 8.574476 2.143013 3.090178 3.517975 1.094291 2.785516 3.371128 4.105023 4.393176 6.227535 6.212137 7.512214 5.934650 6.941446 6.432081 7.380007 7.148870 5.968461 6.835011 4.688825 6.630742 4.399313 5.506402 3.818230 4.346327 1.769411 0.000000 5.449332 4.874906 4.039086 2.424980 5.960953 7.255578 2.192946 2.839009 2.842249 1.088158 3.498241 2.818677 2.802949 4.043540 4.755495 4.751882 6.138511 4.765514 5.360193 5.375648 5.921913 5.932548 5.562503 6.613376 4.486651 6.754329 4.702801 5.903445 3.871575 3.865827 1.761579 1.768879 0.000000 5.251046 6.485572 5.570656 5.297006 7.296896 8.690306 2.153498 3.069480 3.472762 2.774804 1.094742 4.149211 4.730860 4.983993 6.868103 7.115227 7.819911 6.605378 8.191584 7.291554 8.755147 8.352753 6.232361 6.605292 5.135112 5.968530 4.294947 4.800503 3.080141 3.688974 3.086971 2.577176 3.792412 0.000000 6.265091 7.358948 4.572220 4.843303 5.752433 7.468079 2.157544 3.454929 3.017027 2.802595 1.093667 4.734690 4.077793 5.823911 5.815657 5.912193 6.652411 5.190889 7.087255 5.854145 7.583510 7.043721 4.633587 4.901596 3.715842 4.320080 2.913494 3.302186 3.657652 2.997975 2.581536 3.168675 3.797656 1.772029 0.000000 4.959447 6.638954 4.661677 5.019306 7.168646 7.501068 2.175672 2.693964 2.704606 3.487951 1.092755 4.116107 4.126998 4.941756 6.075783 6.589412 6.770719 6.143818 7.824621 7.070942 8.569613 8.241907 6.150674 6.339626 5.360278 5.758555 4.663288 4.892956 2.381785 2.422187 3.774072 3.777125 4.345226 1.771204 1.771236 0.000000 3.700409 2.788907 4.246160 2.430457 7.724769 7.280709 2.883697 2.200604 2.916973 2.849144 4.319345 1.081820 2.914518 2.055095 4.988691 5.561616 6.233724 6.008097 6.128145 6.915757 7.034851 7.394830 7.415431 8.370488 6.494441 8.499278 6.668074 7.712009 3.113711 3.925339 3.816826 3.215702 2.225954 4.614472 5.026961 4.762191 0.000000 7.170078 6.650101 2.083461 2.427855 5.782572 3.128803 5.175888 5.032529 3.961820 5.357546 6.366583 5.076284 2.560985 6.005846 1.093145 2.155375 2.082122 3.388559 2.632755 4.534950 4.012980 4.794211 6.151205 7.012254 6.125846 7.766708 6.977377 7.752997 5.780843 4.301283 5.464202 6.386011 4.775162 7.275541 6.438698 6.572551 4.645450 0.000000 8.393641 8.606669 2.562624 3.872845 2.691054 4.081452 4.509804 5.348517 3.863472 4.629554 4.963701 6.175476 3.268533 7.443109 2.727252 2.156947 3.300032 1.082432 3.407348 2.154785 3.875722 3.406442 2.642638 3.296845 3.005500 4.100656 3.867543 4.344927 5.993464 3.827024 4.041594 5.660226 4.709994 5.924503 4.397931 5.306802 5.931390 3.728613 0.000000 9.222147 8.198037 4.014928 3.887367 5.247495 4.246558 6.731653 6.919025 5.844679 6.427849 7.916196 6.839054 4.394060 7.833587 2.714550 2.153728 3.429923 3.406256 1.084055 3.867968 2.157160 3.402682 6.098071 7.143482 6.266933 8.197531 7.446704 8.334132 7.813393 6.298859 6.263899 7.405630 5.719257 8.748631 7.778456 8.345161 6.130168 2.405105 4.300891 0.000000 11.087784 9.938741 5.781413 5.552345 4.506020 6.053046 7.920511 8.486969 7.386619 7.260031 8.945638 8.486446 6.075321 9.599325 4.667183 3.390467 5.347198 3.877266 2.150655 3.386966 1.083971 2.144985 5.692216 6.823064 6.016469 8.049058 7.378501 8.293873 9.453885 7.876480 6.790348 8.128764 6.635129 9.675701 8.575345 9.563584 7.671706 4.702559 4.959685 2.484144 0.000000 11.586936 10.847605 6.104432 6.205597 2.560216 6.737971 7.662992 8.615925 7.415135 6.943218 8.332675 8.947787 6.425726 10.210520 5.389439 3.867900 6.054752 3.398318 3.409065 2.142964 2.164127 1.083556 3.855806 4.921268 4.407306 6.190153 5.789777 6.558805 9.524726 7.782702 6.153744 7.744511 6.647103 9.006874 7.697089 9.021583 8.249053 5.860849 4.289207 4.309268 2.492054 0.000000 11.400423 11.911774 6.120455 7.385229 2.588088 6.763368 7.088135 8.279209 6.925856 7.079777 6.848745 9.333247 6.762072 10.623696 6.273920 5.420130 6.420439 4.076110 6.247913 3.677610 5.977409 4.799886 2.141257 1.083675 3.400445 2.168593 3.875970 3.411011 8.745614 6.664900 6.141691 7.838518 7.494331 7.591561 5.855000 7.182773 9.165592 7.301662 3.657130 7.292972 6.880827 4.955733 0.000000 8.840637 8.653331 4.797776 4.626249 2.657167 7.136519 4.394386 5.727386 4.799280 3.584871 4.731590 6.356152 4.538736 7.671628 5.116271 4.163757 6.192136 3.179444 4.769837 2.860633 4.564508 3.685428 2.149301 3.403209 1.083666 3.878346 2.162772 3.409492 6.540518 5.237181 2.544614 4.218797 3.812074 5.210884 4.029862 5.600404 5.902076 5.731060 3.190146 5.704341 5.400150 4.020070 4.283589 0.000000 11.026115 12.011895 6.915528 8.122552 4.527297 8.152662 6.798542 8.069071 6.965540 7.000329 6.040332 9.328038 7.320718 10.537164 7.539922 7.000777 7.773385 5.663075 8.054468 5.574952 7.976181 6.841548 3.383677 2.147725 3.879149 1.084368 3.399195 2.154595 8.301029 6.563277 6.124455 7.531826 7.728570 6.591913 4.977349 6.253813 9.387310 8.564452 4.901577 9.066757 8.946900 7.058543 2.495889 4.962684 0.000000 8.343126 8.776981 5.768953 5.715977 4.560244 8.460075 3.897225 5.408141 4.846096 3.406317 3.451217 6.335400 5.323620 7.539159 6.598531 6.069888 7.579392 5.046940 6.959011 5.063902 6.968624 6.100828 3.383002 3.876320 2.144674 3.397816 1.083821 2.154668 5.924579 5.100512 2.480015 3.598342 4.235243 3.593446 2.587133 4.341074 6.225730 7.261143 4.556550 7.833945 7.853189 6.426016 4.959739 2.486906 4.297000 0.000000 9.553776 10.569719 6.759153 7.414163 5.250157 8.907455 5.351624 6.736927 6.018288 5.449020 4.353276 7.964315 6.696267 9.105195 7.673994 7.260116 8.276171 6.040202 8.338461 6.094108 8.367169 7.341039 3.860142 3.402527 3.402099 2.153970 2.154633 1.084150 6.938171 5.815911 4.657020 5.694277 6.368129 4.588427 3.310500 4.764217 8.087132 8.543334 5.263916 9.286664 9.337021 7.628550 4.310192 4.305924 2.484608 2.483260 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9009,.7549,.9365;-5.8576,-.9211,-1.4653;.091,-1.3002,1.3395;-1.0231,-1.38,-.6225;4.5525,.1838,-.718;1.6265,-3.5696,3.2183;-1.5179,1.6795,-.0076;-2.7548,.9544,.4707;-1.3568,.462,.9074;-1.0889,1.6163,-1.46;-1.221,3.0146,.6501;-3.6048,.163,-.4314;-.793,-.8076,.42;-4.9251,.0277,-.323;.7667,-2.5217,.9756;1.923,-2.2905,.0136;1.2379,-3.0945,2.2434;2.6691,-1.1156,.1001;2.2435,-3.2749,-.9201;3.7402,-.9321,-.7717;3.3308,-3.0807,-1.7715;4.0811,-1.9107,-1.7046;4.009,1.4057,-.3317;4.6255,2.0898,.71;2.9301,1.9551,-1.0221;4.1514,3.3525,1.0676;2.4642,3.2152,-.654;3.0709,3.9168,.3897;-3.2812,1.4418,1.2821;-1.0961,.6801,1.9348;-.0203,1.8324,-1.5365;-1.6294,2.3776,-2.0307;-1.2659,.6496,-1.9272;-1.72,3.8207,.1027;-.1454,3.2123,.6417;-1.5654,3.0434,1.6868;-3.1346,-.3563,-1.2557;.0515,-3.2225,.5372;2.4182,-.3563,.8296;1.6496,-4.1795,-.9842;3.5862,-3.8394,-2.5024;4.9214,-1.7396,-2.367;5.4621,1.632,1.2246;2.4701,1.4015,-1.8322;4.6276,3.8914,1.8791;1.6289,3.6517,-1.1892;2.7039,4.8975,.6707; 0.2148623 0.0867502 0.0722074 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.16D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 5.92D-07 NBFU= 745 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 752 751 752 752 752 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96770564667 -2050.96770564701 -0.000000000347 -2050.96770565 2 2.043969543779e+03 -1.040375100948e+04 3.515982583791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323408104 LenY= 11322808254 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 4.5866 270.32 0.0659 0.000 105 111 -0.12206 108 109 0.67101 -2050.79914973 2 Singlet-A 4.9253 251.73 0.0249 0.000 108 110 0.66886 108 111 -0.17415 3 Singlet-A 5.0679 244.65 0.0874 0.000 104 111 -0.13615 105 114 -0.16060 106 109 0.15528 106 111 0.10930 106 112 -0.10118 108 111 0.24619 108 112 0.54159 108 114 -0.12184 4 Singlet-A 5.0930 243.44 0.1395 0.000 108 110 0.18122 108 111 0.60830 108 112 -0.24139 5 Singlet-A 5.1062 242.81 0.2322 0.000 107 110 0.63769 107 113 -0.24046 107 115 0.14364 6 Singlet-A 5.1772 239.48 0.0276 0.000 107 109 0.69240 7 Singlet-A 5.2403 236.60 0.0613 0.000 107 110 0.22354 107 113 0.64439 107 115 0.10023 8 Singlet-A 5.3083 233.57 0.0053 0.000 104 109 0.12553 104 111 -0.11359 106 109 0.58152 107 109 0.11175 108 112 -0.23910 9 Singlet-A 5.4453 227.69 0.0017 0.000 104 109 0.18904 105 109 0.10932 106 109 0.12890 106 111 -0.17027 106 112 0.14393 108 112 0.11218 108 114 0.56905 108 115 0.10265 10 Singlet-A 5.5372 223.91 0.0808 0.000 104 109 -0.14936 105 109 0.64069 106 109 0.13607 108 114 -0.11445 PT32562.500S Sun Sep 8 18:26:23 2024 -101.57419 -101.57205 -19.19213 -19.17141 -19.13229 -14.33497 -10.32499 -10.29095 -10.28915 -10.24940 -10.24220 -10.23432 -10.21127 -10.20704 -10.20568 -10.20279 -10.20114 -10.18667 -10.18631 -10.18302 -10.18241 -10.18218 -10.18195 -10.18101 -10.17982 -10.17711 -10.16262 -10.16093 -9.48856 -9.48636 -7.25335 -7.25125 -7.24327 -7.24300 -7.24099 -7.24079 -1.13204 -1.08914 -1.04668 -0.93521 -0.92413 -0.89599 -0.88051 -0.86328 -0.84384 -0.81716 -0.77570 -0.77237 -0.75821 -0.75685 -0.74018 -0.72974 -0.69676 -0.67547 -0.64776 -0.62754 -0.61946 -0.60287 -0.59511 -0.57648 -0.56121 -0.55325 -0.54077 -0.52553 -0.51868 -0.50355 -0.49669 -0.49225 -0.48741 -0.48306 -0.48034 -0.46375 -0.45367 -0.45017 -0.44755 -0.44056 -0.43571 -0.43021 -0.42206 -0.41725 -0.41382 -0.40692 -0.40028 -0.39764 -0.39352 -0.38706 -0.38537 -0.38314 -0.37515 -0.37269 -0.36600 -0.36492 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23.62000 23.76468 23.80142 23.86461 23.88067 23.94532 23.95201 23.95841 23.97785 23.98741 24.00140 24.01451 24.07190 24.07582 24.08802 24.09841 24.18112 24.18244 24.19392 24.35452 25.80206 25.84926 25.91484 26.04504 26.44084 26.53511 35.87891 49.92815 49.98474 50.02697 215.74297 215.77124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.370104 0.552121 0.186546 -0.243667 0.002324 -0.334449 0.105941 0.743731 -0.469299 -0.769462 -0.434921 -0.702221 -0.627343 -0.686120 0.799410 1.021814 -0.482818 0.775019 -0.214640 -1.535498 -0.337028 -0.263007 -0.613271 -0.103439 0.477291 -0.193287 -0.108193 -0.247382 0.179607 0.208361 0.157888 0.171107 0.157422 0.164963 0.174754 0.156080 0.207346 0.245100 0.186258 0.156705 0.169320 0.164843 0.162320 0.171703 0.165234 0.173602 0.159134 -0.00000 1.0283 4.9242 -2.5265 5.6292 -205.0249 -170.1650 -189.5808 0.4841 -9.9614 22.0134 -16.7680 18.0919 -1.3239 0.4841 -9.9614 22.0134 68.3042 42.6476 -71.0140 -23.4396 15.6312 13.4930 -31.0978 64.0002 -62.2262 66.0111 -14002.4446 -4817.7166 -1959.6252 -18.2694 13.3723 100.5576 396.6248 -151.2290 309.8006 -3018.4937 -2390.9261 -1303.5962 281.4157 -113.4381 83.7068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Alphacypermethrin CONF271 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9677056 RMSD=1.764e-10 PG=C01 [X(C22H19Cl2N1O3)] 0 2.695157759 -5.086060984 -1.4279295947 0 0.3104752142 -6.0792944542 -0.0472570471 0 -0.7301397958 0.2568842933 -1.5191112059 0 -1.2052935204 -1.3892891778 -0.0489851313 0 -1.5126925241 4.0893138576 1.8036717696 0 -2.4758389119 1.8343219789 -3.8647448236 0 1.8605038069 -1.097149295 0.6573466614 0 1.7672431137 -2.2457431916 -0.3206754323 0 1.0848768399 -0.8986851779 -0.6482419277 0 1.1349324424 -1.1437202284 1.9872831838 0 3.1925605362 -0.3729519353 0.7234728977 0 0.9850777064 -3.4593177031 -0.04133376 0 -0.3800893839 -0.7543113346 -0.6679480195 0 1.2965387549 -4.6870516407 -0.4522456671 0 -2.1396708415 0.5519682543 -1.6043242742 0 -2.6378142072 1.3879151134 -0.4342262434 0 -2.3080972741 1.2666328318 -2.876490192 0 -1.7928458599 2.3308579157 0.1501092069 0 -3.9470676927 1.2238157809 0.0154907125 0 -2.2739257024 3.1052217186 1.2035518778 0 -4.41599778 2.0214211087 1.0588925873 0 -3.5839820926 2.9615252798 1.65913894 0 -0.1335451123 3.9246516048 1.8951226355 0 0.6754926979 4.9416777646 1.4008741728 0 0.4097837908 2.8105650551 2.5323176521 0 2.0593624178 4.840994959 1.5489159292 0 1.7928315011 2.720138841 2.6714878733 0 2.620923618 3.7319631533 2.1813105634 0 2.6547383909 -2.4036815468 -0.9210642231 0 1.5840096187 -0.3056441186 -1.4033857356 0 0.9807138765 -0.1267369551 2.3567770266 0 1.7503677305 -1.6787341692 2.7169908271 0 0.1625741056 -1.6297914033 1.9388844353 0 3.8437939321 -0.8538551888 1.4604177864 0 3.0456144864 0.6675670968 1.0265161707 0 3.7074592131 -0.3785114373 -0.2403537256 0 0.0812671327 -3.3637558874 0.5454611018 0 -2.7086174673 -0.3794097978 -1.6659698523 0 -0.7783167818 2.4567586122 -0.2056138071 0 -4.5909769636 0.480356392 -0.4403869451 0 -5.4317922918 1.8994721197 1.4170602298 0 -3.9293932814 3.5806314411 2.4785847612 0 0.2185348357 5.7935125148 0.9110596499 0 -0.2441160128 2.033768523 2.9109130145 0 2.6960576385 5.6306761865 1.1656709779 0 2.2230743577 1.8594975146 3.1703418851 0 3.6965450283 3.655870228 2.2936963077 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6952,-5.0861,-1.4279;.3105,-6.0793,-.0473;-.7301,.2569,-1.5191;-1.2053,-1.3893,-.049;-1.5127,4.0893,1.8037;-2.4758,1.8343,-3.8647;1.8605,-1.0971,.6573;1.7672,-2.2457,-.3207;1.0849,-.8987,-.6482;1.1349,-1.1437,1.9873;3.1926,-.373,.7235;.9851,-3.4593,-.0413;-.3801,-.7543,-.6679;1.2965,-4.6871,-.4522;-2.1397,.552,-1.6043;-2.6378,1.3879,-.4342;-2.3081,1.2666,-2.8765;-1.7928,2.3309,.1501;-3.9471,1.2238,.0155;-2.2739,3.1052,1.2036;-4.416,2.0214,1.0589;-3.584,2.9615,1.6591;-.1335,3.9247,1.8951;.6755,4.9417,1.4009;.4098,2.8106,2.5323;2.0594,4.841,1.5489;1.7928,2.7201,2.6715;2.6209,3.732,2.1813;2.6547,-2.4037,-.9211;1.584,-.3056,-1.4034;.9807,-.1267,2.3568;1.7504,-1.6787,2.717;.1626,-1.6298,1.9389;3.8438,-.8539,1.4604;3.0456,.6676,1.0265;3.7075,-.3785,-.2404;.0813,-3.3638,.5455;-2.7086,-.3794,-1.666;-.7783,2.4568,-.2056;-4.591,.4804,-.4404;-5.4318,1.8995,1.4171;-3.9294,3.5806,2.4786;.2185,5.7935,.9111;-.2441,2.0338,2.9109;2.6961,5.6307,1.1657;2.2231,1.8595,3.1703;3.6965,3.6559,2.2937; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Alphacypermethrin CONF271 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2792.8851989863 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550324089 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929075 0.000000 6.347286 6.587594 0.000000 5.548074 4.928865 2.257638 0.000000 10.598903 10.495260 5.132328 5.791539 0.000000 8.976022 9.217488 3.322314 5.154219 6.176049 0.000000 4.577821 5.265057 3.644422 3.159646 6.292211 6.917131 0.000000 3.186604 4.110115 3.733137 3.105367 7.443371 6.871034 1.511454 0.000000 4.553574 5.272532 2.321215 2.417578 6.135094 5.522130 1.531518 1.545150 0.000000 5.444266 5.401757 4.211293 3.111808 5.867561 7.493506 1.515702 2.634567 2.647365 0.000000 5.204742 6.439160 4.562177 4.579383 6.574044 7.619354 1.517633 2.574708 2.569110 2.534785 0.000000 2.737392 2.705439 4.351546 3.013769 8.162398 7.390469 2.614262 1.470570 2.633465 3.082164 3.870861 0.000000 5.366449 5.405329 1.367308 1.211311 5.554494 4.616568 2.625681 2.637424 1.472195 3.081750 3.852962 3.094089 0.000000 1.751372 1.753476 5.448682 4.158969 9.487125 8.270689 3.799559 2.489751 3.799334 4.304952 4.856817 1.331611 4.280661 0.000000 7.429270 7.238876 1.442607 2.657183 4.951803 2.620485 4.882227 4.973824 3.662813 5.147624 5.891248 5.319531 2.383127 6.370412 0.000000 8.446325 8.037498 2.468892 3.148554 3.683971 3.463232 5.253755 5.711471 4.374102 5.148447 6.199531 6.064270 3.121071 7.237726 1.521868 0.000000 8.215084 8.296031 2.313443 4.032974 5.523053 1.151979 5.954217 5.956289 4.600648 6.428106 6.775338 6.420103 3.560771 7.369988 1.468850 2.467403 0.000000 8.811530 8.671423 2.866532 3.771518 2.430005 4.102692 5.035423 5.817315 4.398704 4.900999 5.700317 6.424924 3.490468 7.691436 2.522454 1.394475 3.249363 0.000000 9.274544 8.453758 3.693045 3.788113 4.163515 4.194456 6.287030 6.693594 5.501456 5.943056 7.350183 6.801546 4.135627 7.915336 2.518306 1.394030 3.324396 2.425765 0.000000 9.935472 9.622837 4.231926 4.786591 1.381324 5.229110 5.920453 6.876565 5.544544 5.503459 6.496972 7.433977 4.688830 8.729800 3.797538 2.400807 4.475301 1.393133 2.783987 0.000000 10.357081 9.443765 4.831692 4.813415 3.641436 5.295416 7.020056 7.638348 6.457627 6.457000 7.983463 7.773070 5.193768 8.939811 3.799168 2.406797 4.527713 2.793307 1.394546 2.405000 0.000000 10.664016 9.990746 5.055766 5.244562 2.362845 5.745595 6.864317 7.724696 6.482552 6.263296 7.610239 8.061956 5.430258 9.315479 4.306065 2.784540 5.007242 2.425506 2.419307 1.394438 1.391525 0.000000 10.011852 10.200438 5.046329 5.759007 1.391950 6.559870 5.543176 6.826165 5.587292 5.225507 5.559239 7.715192 5.340675 9.039730 5.257914 4.258199 5.878948 2.887651 5.036912 2.393943 4.760354 3.590100 0.000000 10.613045 11.121697 5.696438 6.761700 2.382630 6.878466 6.198751 7.470922 6.202928 6.130826 5.919442 8.529509 6.151306 9.825079 6.018797 5.193729 6.379938 3.804404 6.091785 3.480025 5.879466 4.704342 1.390383 0.000000 9.124867 9.257088 4.922884 5.187521 2.421165 7.085357 4.570595 5.962258 4.932570 4.057003 4.598972 6.801917 4.855301 8.118387 5.358431 4.484659 6.247064 3.279728 5.275827 3.009109 5.107044 4.090892 1.393705 2.427428 0.000000 10.383269 11.174037 6.181277 7.213023 3.659167 7.675667 6.007994 7.335023 6.222624 6.071536 5.399142 8.519282 6.494064 9.765768 6.780159 6.157928 7.171819 4.805929 7.177227 4.680766 7.079577 5.949109 2.401747 1.395403 2.794787 0.000000 8.863192 9.328396 5.476689 5.768633 3.681608 7.856752 4.316600 5.797731 4.961622 3.978740 3.914232 6.796878 5.286324 8.054222 6.200654 5.572334 7.050557 4.400679 6.499211 4.340696 6.452769 5.476609 2.400942 2.792515 1.392970 2.414381 0.000000 9.528362 10.323055 6.082674 6.770626 4.166184 8.132209 5.120648 6.536182 5.639921 5.100795 4.393448 7.702640 6.103361 8.920169 6.863429 6.323758 7.480271 5.056702 7.356636 5.030742 7.328304 6.274320 2.775992 2.420164 2.421016 1.394713 1.396352 0.000000 2.730148 4.446261 4.346685 4.085261 8.182338 7.276589 2.197548 1.083079 2.191783 3.515081 2.667886 2.162420 3.463332 2.697828 5.673541 6.528731 6.474924 6.583637 7.590765 7.691147 8.573043 8.623487 7.466809 7.953811 6.644850 7.677279 6.316870 6.875464 0.000000 4.907916 6.065972 2.384349 3.284646 6.260227 5.207698 2.224758 2.229309 1.082161 3.521460 2.667488 3.487056 2.144727 4.492665 3.826444 4.650936 4.448661 4.557153 5.911453 5.771810 6.890438 6.838245 5.632544 6.018610 5.155514 5.952305 5.079721 5.497955 2.404341 0.000000 6.469793 6.454575 4.254021 3.487170 4.929309 7.382469 2.145645 3.503936 3.104335 1.092961 2.760538 4.105734 3.375588 5.365335 5.088002 4.814314 6.335996 4.312979 5.620378 4.729499 5.951771 5.555224 4.227109 5.166792 2.997419 5.147279 2.977126 4.196504 4.327942 3.812453 0.000000 5.448199 5.392521 5.276751 4.058366 6.689700 8.574476 2.143013 3.090178 3.517975 1.094291 2.785516 3.371128 4.105023 4.393176 6.227535 6.212137 7.512214 5.934650 6.941446 6.432081 7.380007 7.148870 5.968461 6.835011 4.688825 6.630742 4.399313 5.506402 3.818230 4.346327 1.769411 0.000000 5.449332 4.874906 4.039086 2.424980 5.960953 7.255578 2.192946 2.839009 2.842249 1.088158 3.498241 2.818677 2.802949 4.043540 4.755495 4.751882 6.138511 4.765514 5.360193 5.375648 5.921913 5.932548 5.562503 6.613376 4.486651 6.754329 4.702801 5.903445 3.871575 3.865827 1.761579 1.768879 0.000000 5.251046 6.485572 5.570656 5.297006 7.296896 8.690306 2.153498 3.069480 3.472762 2.774804 1.094742 4.149211 4.730860 4.983993 6.868103 7.115227 7.819911 6.605378 8.191584 7.291554 8.755147 8.352753 6.232361 6.605292 5.135112 5.968530 4.294947 4.800503 3.080141 3.688974 3.086971 2.577176 3.792412 0.000000 6.265091 7.358948 4.572220 4.843303 5.752433 7.468079 2.157544 3.454929 3.017027 2.802595 1.093667 4.734690 4.077793 5.823911 5.815657 5.912193 6.652411 5.190889 7.087255 5.854145 7.583510 7.043721 4.633587 4.901596 3.715842 4.320080 2.913494 3.302186 3.657652 2.997975 2.581536 3.168675 3.797656 1.772029 0.000000 4.959447 6.638954 4.661677 5.019306 7.168646 7.501068 2.175672 2.693964 2.704606 3.487951 1.092755 4.116107 4.126998 4.941756 6.075783 6.589412 6.770719 6.143818 7.824621 7.070942 8.569613 8.241907 6.150674 6.339626 5.360278 5.758555 4.663288 4.892956 2.381785 2.422187 3.774072 3.777125 4.345226 1.771204 1.771236 0.000000 3.700409 2.788907 4.246160 2.430457 7.724769 7.280709 2.883697 2.200604 2.916973 2.849144 4.319345 1.081820 2.914518 2.055095 4.988691 5.561616 6.233724 6.008097 6.128145 6.915757 7.034851 7.394830 7.415431 8.370488 6.494441 8.499278 6.668074 7.712009 3.113711 3.925339 3.816826 3.215702 2.225954 4.614472 5.026961 4.762191 0.000000 7.170078 6.650101 2.083461 2.427855 5.782572 3.128803 5.175888 5.032529 3.961820 5.357546 6.366583 5.076284 2.560985 6.005846 1.093145 2.155375 2.082122 3.388559 2.632755 4.534950 4.012980 4.794211 6.151205 7.012254 6.125846 7.766708 6.977377 7.752997 5.780843 4.301283 5.464202 6.386011 4.775162 7.275541 6.438698 6.572551 4.645450 0.000000 8.393641 8.606669 2.562624 3.872845 2.691054 4.081452 4.509804 5.348517 3.863472 4.629554 4.963701 6.175476 3.268533 7.443109 2.727252 2.156947 3.300032 1.082432 3.407348 2.154785 3.875722 3.406442 2.642638 3.296845 3.005500 4.100656 3.867543 4.344927 5.993464 3.827024 4.041594 5.660226 4.709994 5.924503 4.397931 5.306802 5.931390 3.728613 0.000000 9.222147 8.198037 4.014928 3.887367 5.247495 4.246558 6.731653 6.919025 5.844679 6.427849 7.916196 6.839054 4.394060 7.833587 2.714550 2.153728 3.429923 3.406256 1.084055 3.867968 2.157160 3.402682 6.098071 7.143482 6.266933 8.197531 7.446704 8.334132 7.813393 6.298859 6.263899 7.405630 5.719257 8.748631 7.778456 8.345161 6.130168 2.405105 4.300891 0.000000 11.087784 9.938741 5.781413 5.552345 4.506020 6.053046 7.920511 8.486969 7.386619 7.260031 8.945638 8.486446 6.075321 9.599325 4.667183 3.390467 5.347198 3.877266 2.150655 3.386966 1.083971 2.144985 5.692216 6.823064 6.016469 8.049058 7.378501 8.293873 9.453885 7.876480 6.790348 8.128764 6.635129 9.675701 8.575345 9.563584 7.671706 4.702559 4.959685 2.484144 0.000000 11.586936 10.847605 6.104432 6.205597 2.560216 6.737971 7.662992 8.615925 7.415135 6.943218 8.332675 8.947787 6.425726 10.210520 5.389439 3.867900 6.054752 3.398318 3.409065 2.142964 2.164127 1.083556 3.855806 4.921268 4.407306 6.190153 5.789777 6.558805 9.524726 7.782702 6.153744 7.744511 6.647103 9.006874 7.697089 9.021583 8.249053 5.860849 4.289207 4.309268 2.492054 0.000000 11.400423 11.911774 6.120455 7.385229 2.588088 6.763368 7.088135 8.279209 6.925856 7.079777 6.848745 9.333247 6.762072 10.623696 6.273920 5.420130 6.420439 4.076110 6.247913 3.677610 5.977409 4.799886 2.141257 1.083675 3.400445 2.168593 3.875970 3.411011 8.745614 6.664900 6.141691 7.838518 7.494331 7.591561 5.855000 7.182773 9.165592 7.301662 3.657130 7.292972 6.880827 4.955733 0.000000 8.840637 8.653331 4.797776 4.626249 2.657167 7.136519 4.394386 5.727386 4.799280 3.584871 4.731590 6.356152 4.538736 7.671628 5.116271 4.163757 6.192136 3.179444 4.769837 2.860633 4.564508 3.685428 2.149301 3.403209 1.083666 3.878346 2.162772 3.409492 6.540518 5.237181 2.544614 4.218797 3.812074 5.210884 4.029862 5.600404 5.902076 5.731060 3.190146 5.704341 5.400150 4.020070 4.283589 0.000000 11.026115 12.011895 6.915528 8.122552 4.527297 8.152662 6.798542 8.069071 6.965540 7.000329 6.040332 9.328038 7.320718 10.537164 7.539922 7.000777 7.773385 5.663075 8.054468 5.574952 7.976181 6.841548 3.383677 2.147725 3.879149 1.084368 3.399195 2.154595 8.301029 6.563277 6.124455 7.531826 7.728570 6.591913 4.977349 6.253813 9.387310 8.564452 4.901577 9.066757 8.946900 7.058543 2.495889 4.962684 0.000000 8.343126 8.776981 5.768953 5.715977 4.560244 8.460075 3.897225 5.408141 4.846096 3.406317 3.451217 6.335400 5.323620 7.539159 6.598531 6.069888 7.579392 5.046940 6.959011 5.063902 6.968624 6.100828 3.383002 3.876320 2.144674 3.397816 1.083821 2.154668 5.924579 5.100512 2.480015 3.598342 4.235243 3.593446 2.587133 4.341074 6.225730 7.261143 4.556550 7.833945 7.853189 6.426016 4.959739 2.486906 4.297000 0.000000 9.553776 10.569719 6.759153 7.414163 5.250157 8.907455 5.351624 6.736927 6.018288 5.449020 4.353276 7.964315 6.696267 9.105195 7.673994 7.260116 8.276171 6.040202 8.338461 6.094108 8.367169 7.341039 3.860142 3.402527 3.402099 2.153970 2.154633 1.084150 6.938171 5.815911 4.657020 5.694277 6.368129 4.588427 3.310500 4.764217 8.087132 8.543334 5.263916 9.286664 9.337021 7.628550 4.310192 4.305924 2.484608 2.483260 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9009,.7549,.9365;-5.8576,-.9211,-1.4653;.091,-1.3002,1.3395;-1.0231,-1.38,-.6225;4.5525,.1838,-.718;1.6265,-3.5696,3.2183;-1.5179,1.6795,-.0076;-2.7548,.9544,.4707;-1.3568,.462,.9074;-1.0889,1.6163,-1.46;-1.221,3.0146,.6501;-3.6048,.163,-.4314;-.793,-.8076,.42;-4.9251,.0277,-.323;.7667,-2.5217,.9756;1.923,-2.2905,.0136;1.2379,-3.0945,2.2434;2.6691,-1.1156,.1001;2.2435,-3.2749,-.9201;3.7402,-.9321,-.7717;3.3308,-3.0807,-1.7715;4.0811,-1.9107,-1.7046;4.009,1.4057,-.3317;4.6255,2.0898,.71;2.9301,1.9551,-1.0221;4.1514,3.3525,1.0676;2.4642,3.2152,-.654;3.0709,3.9168,.3897;-3.2812,1.4418,1.2821;-1.0961,.6801,1.9348;-.0203,1.8324,-1.5365;-1.6294,2.3776,-2.0307;-1.2659,.6496,-1.9272;-1.72,3.8207,.1027;-.1454,3.2123,.6417;-1.5654,3.0434,1.6868;-3.1346,-.3563,-1.2557;.0515,-3.2225,.5372;2.4182,-.3563,.8296;1.6496,-4.1795,-.9842;3.5862,-3.8394,-2.5024;4.9214,-1.7396,-2.367;5.4621,1.632,1.2246;2.4701,1.4015,-1.8322;4.6276,3.8914,1.8791;1.6289,3.6517,-1.1892;2.7039,4.8975,.6707; 0.2148623 0.0867502 0.0722074 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1279 RedAO= T EigKep= 1.06D-06 NBF= 1279 NBsUse= 1275 1.00D-06 EigRej= 8.98D-07 NBFU= 1275 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1391 1391 1391 1391 1391 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97304289624 -2051.05618550767 -0.083142611424 -2051.05590520716 0.000280300503 -2051.05671538594 -0.000810178781 -2051.05675964654 -0.000044260601 -2051.05676486296 -0.000005216417 -2051.05676589778 -0.000001034823 -2051.05676597860 -0.000000080817 -2051.05676599495 -0.000000016351 -2051.05676599549 -0.000000000533 -2051.05676599528 0.000000000203 -2051.05676599551 -0.000000000226 -2051.05676600 12 2.043586158035e+03 -1.040390633564e+04 3.516432235348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320408580 LenY= 11318313324 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. PT27270.400S Sun Sep 8 19:23:27 2024 -101.57204 -101.56996 -19.19101 -19.17083 -19.13016 -14.33275 -10.32141 -10.28854 -10.28694 -10.24727 -10.24018 -10.23254 -10.21003 -10.20523 -10.20401 -10.20107 -10.19932 -10.18478 -10.18473 -10.18122 -10.18061 -10.18059 -10.18052 -10.17925 -10.17811 -10.17553 -10.16134 -10.15950 -9.48636 -9.48420 -7.25039 -7.24834 -7.24150 -7.24120 -7.23926 -7.23906 -1.12777 -1.08590 -1.04253 -0.93128 -0.92015 -0.89381 -0.87816 -0.86122 -0.84079 -0.81459 -0.77355 -0.77020 -0.75651 -0.75490 -0.73858 -0.72796 -0.69591 -0.67353 -0.64565 -0.62570 -0.61785 -0.60094 -0.59344 -0.57441 -0.55937 -0.55168 -0.53908 -0.52373 -0.51724 -0.50163 -0.49514 -0.49060 -0.48581 -0.48135 -0.47874 -0.46227 -0.45229 -0.44864 -0.44607 -0.43916 -0.43441 -0.42899 -0.42112 -0.41638 -0.41278 -0.40608 -0.39925 -0.39650 -0.39243 -0.38633 -0.38407 -0.38243 -0.37384 -0.37176 -0.36504 -0.36384 -0.35904 -0.35489 -0.35132 -0.34615 -0.33817 -0.33612 -0.33042 -0.32887 -0.32177 -0.30242 -0.29485 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0.63816 0.63920 0.64617 0.64768 0.65013 0.65465 0.65799 0.66113 0.66300 0.66517 0.66870 0.67127 0.67668 0.68011 0.68334 0.68544 0.69032 0.69455 0.69815 0.70116 0.70371 0.70750 0.71417 0.71828 0.72145 0.72482 0.72916 0.73222 0.73549 0.73755 0.74064 0.74304 0.75056 0.75280 0.75489 0.75992 0.76330 0.76568 0.77020 0.77064 0.77610 0.78317 0.78619 0.78922 0.79311 0.79576 0.79760 0.80084 0.80779 0.80968 0.81133 0.82073 0.82450 0.82711 0.82849 0.83388 0.83855 0.84513 0.84889 0.85081 0.85329 0.86384 0.86588 0.87200 0.87755 0.88093 0.88268 0.88653 0.89398 0.89810 0.90080 0.90730 0.91021 0.91618 0.92103 0.92386 0.92987 0.93274 0.93710 0.94337 0.94817 0.95371 0.95828 0.96157 0.96655 0.96973 0.97657 0.98065 0.98612 0.99461 0.99738 1.00246 1.00560 1.01214 1.01949 1.02452 1.02985 1.03375 1.03579 1.04697 1.05542 1.05888 1.06200 1.06417 1.06917 1.07517 1.07932 1.08351 1.09148 1.09632 1.10058 1.10201 1.10459 1.10867 1.11935 1.11974 1.12610 1.12947 1.13263 1.13512 1.13996 1.14097 1.14460 1.14775 1.15385 1.15808 1.15978 1.16466 1.17136 1.17311 1.17698 1.18169 1.18378 1.18698 1.19084 1.19278 1.19644 1.20017 1.20422 1.20743 1.20959 1.21129 1.21268 1.21708 1.22268 1.22592 1.22805 1.23589 1.23915 1.23987 1.24532 1.24761 1.24962 1.25419 1.26190 1.26394 1.26716 1.27156 1.27409 1.28062 1.28378 1.29061 1.29145 1.29514 1.30149 1.30433 1.30691 1.31116 1.31621 1.31914 1.32085 1.32378 1.33005 1.33110 1.33336 1.33851 1.34333 1.34751 1.35212 1.35299 1.35778 1.35861 1.36459 1.36666 1.36995 1.37377 1.37662 1.38028 1.38265 1.38443 1.38712 1.39163 1.39361 1.39712 1.40134 1.40685 1.41114 1.41357 1.41524 1.41889 1.42018 1.43206 1.43383 1.43666 1.44355 1.44517 1.44912 1.45466 1.45701 1.46168 1.46404 1.46710 1.47241 1.47757 1.48275 1.48555 1.49034 1.49428 1.49697 1.50410 1.50853 1.51295 1.51728 1.52103 1.53151 1.53241 1.53951 1.54302 1.55017 1.55482 1.55648 1.56506 1.57188 1.57687 1.57791 1.58604 1.59453 1.59676 1.60752 1.61041 1.61490 1.62207 1.62421 1.63202 1.63554 1.64177 1.64470 1.64927 1.65923 1.66493 1.67512 1.67833 1.68074 1.68783 1.69398 1.69630 1.69938 1.70515 1.71901 1.72229 1.73099 1.73608 1.73964 1.75418 1.76402 1.76639 1.77469 1.77692 1.78454 1.79083 1.79763 1.80552 1.81370 1.81921 1.82079 1.83184 1.83716 1.83856 1.84184 1.84850 1.85853 1.86383 1.87213 1.87684 1.89511 1.89671 1.91021 1.91448 1.92255 1.92960 1.93725 1.94726 1.95627 1.95741 1.96706 1.96861 1.97338 1.98152 1.98911 2.00334 2.00995 2.01781 2.02743 2.03672 2.03978 2.04148 2.05576 2.05954 2.06231 2.06843 2.07068 2.07170 2.08032 2.08490 2.08725 2.09073 2.09759 2.09970 2.10824 2.11700 2.12343 2.12959 2.13325 2.14182 2.14270 2.15079 2.15777 2.16721 2.18104 2.18289 2.18712 2.20590 2.20986 2.21480 2.21734 2.22942 2.23541 2.24230 2.24911 2.25344 2.26530 2.27050 2.28337 2.28815 2.29532 2.30483 2.31907 2.32554 2.33906 2.34901 2.36371 2.37009 2.37110 2.38364 2.38851 2.39275 2.39448 2.40094 2.40668 2.41332 2.42118 2.42718 2.43528 2.43753 2.44871 2.45290 2.46186 2.46657 2.47210 2.48442 2.48787 2.50114 2.50950 2.53979 2.54421 2.55405 2.55740 2.56831 2.58179 2.60217 2.61017 2.62129 2.62273 2.63406 2.65235 2.66764 2.66903 2.68082 2.70153 2.70673 2.72902 2.74343 2.75445 2.76238 2.76897 2.77493 2.78618 2.79280 2.80094 2.80562 2.81019 2.81550 2.82202 2.82859 2.83558 2.83980 2.84053 2.84353 2.85448 2.85737 2.86225 2.86559 2.87227 2.88178 2.88229 2.88889 2.89578 2.90056 2.90461 2.91179 2.91676 2.92217 2.92236 2.93024 2.93159 2.94093 2.94477 2.94925 2.95513 2.95712 2.96813 2.97409 2.98111 2.98270 2.99331 2.99698 2.99887 3.00478 3.01122 3.02352 3.02660 3.03660 3.04298 3.04648 3.04732 3.05255 3.05917 3.06515 3.07322 3.07420 3.08732 3.09048 3.09539 3.09736 3.10122 3.10421 3.11386 3.11825 3.12466 3.13314 3.13631 3.14796 3.16584 3.17342 3.17926 3.19105 3.19503 3.19865 3.20610 3.21111 3.22056 3.22598 3.23523 3.23935 3.24657 3.25433 3.26198 3.26281 3.26878 3.27133 3.27828 3.28326 3.28860 3.29654 3.30069 3.30878 3.31390 3.31717 3.32593 3.33248 3.33546 3.34395 3.34908 3.35330 3.35980 3.36702 3.37597 3.38248 3.38801 3.39577 3.40287 3.41254 3.41515 3.41716 3.42441 3.42691 3.43028 3.43610 3.44133 3.44717 3.45454 3.46617 3.46883 3.48385 3.48925 3.50001 3.50156 3.52132 3.52916 3.53369 3.54619 3.54915 3.55450 3.56092 3.57330 3.57537 3.58030 3.58328 3.58899 3.60251 3.60779 3.61404 3.62386 3.63314 3.64015 3.64577 3.64768 3.65936 3.66431 3.67031 3.67187 3.68025 3.68416 3.68738 3.69357 3.69677 3.70727 3.71156 3.71776 3.72241 3.73688 3.74101 3.75275 3.76481 3.77086 3.78559 3.79046 3.79697 3.80417 3.80661 3.81967 3.82326 3.83009 3.83790 3.84518 3.85510 3.86217 3.87133 3.88683 3.89791 3.91103 3.92504 3.92870 3.94520 3.97220 3.97747 3.99366 4.00128 4.00417 4.00885 4.01608 4.04232 4.05186 4.06693 4.07406 4.09807 4.11541 4.15675 4.17221 4.18072 4.18132 4.18944 4.19116 4.19870 4.20405 4.21149 4.21705 4.22651 4.23857 4.24762 4.26069 4.26955 4.28142 4.29700 4.29896 4.30786 4.31895 4.32515 4.33297 4.33845 4.34443 4.34800 4.35534 4.35845 4.36385 4.37040 4.37169 4.38258 4.38834 4.39381 4.39545 4.40105 4.40481 4.41162 4.41824 4.43321 4.44039 4.45072 4.46229 4.46435 4.46716 4.47430 4.47944 4.48379 4.48702 4.49928 4.50682 4.51952 4.52742 4.53608 4.53859 4.54586 4.55544 4.55927 4.56878 4.57808 4.57998 4.58369 4.59162 4.59946 4.60506 4.61761 4.62773 4.63469 4.64522 4.65712 4.68203 4.69355 4.70405 4.71212 4.73524 4.74665 4.75835 4.76167 4.76852 4.77266 4.78696 4.80004 4.81366 4.82701 4.84696 4.85264 4.87580 4.88573 4.90428 4.91596 4.95187 4.98478 4.99045 5.01618 5.02149 5.06683 5.10718 5.11250 5.15455 5.16532 5.16844 5.17882 5.17934 5.20280 5.20843 5.22437 5.23965 5.24687 5.25834 5.26658 5.30219 5.31740 5.33012 5.33884 5.34860 5.36280 5.41493 5.43004 5.45916 5.46552 5.50119 5.51012 5.52254 5.53737 5.55886 5.56439 5.58091 5.60389 5.62545 5.63946 5.64494 5.68475 5.71604 5.72866 5.74420 5.77930 5.78619 5.79885 5.80382 5.81933 5.83944 5.84358 5.85503 5.87830 5.88323 5.91663 5.92533 5.93754 5.94058 5.94577 5.95937 5.97367 5.98603 5.99670 6.00718 6.01287 6.02686 6.11021 6.14404 6.20839 6.23715 6.29361 6.36075 6.46772 6.50542 6.60687 6.65266 6.68871 6.76764 6.82668 6.93523 7.03532 7.05349 7.07342 7.08671 7.09854 7.10248 7.12935 7.14490 7.15832 7.17114 7.18069 7.18616 7.19471 7.21169 7.22062 7.23421 7.23549 7.24711 7.25990 7.28282 7.28874 7.29451 7.30900 7.31309 7.32413 7.32559 7.33428 7.33607 7.34742 7.35725 7.36180 7.36564 7.38508 7.41432 7.43018 7.43611 7.45128 7.45485 7.45864 7.46245 7.47157 7.47468 7.49132 7.49315 7.50581 7.53352 7.55199 7.55800 7.59479 7.60103 7.63476 7.64100 7.64616 7.65054 7.65858 7.67876 7.68632 7.69685 7.70079 7.71783 7.75161 7.76442 7.80169 7.82407 7.86557 7.87046 7.91132 7.91314 7.92300 7.94111 7.94189 7.95011 7.96566 7.97228 7.97417 7.98409 8.00452 8.02026 8.02861 8.05307 8.06115 8.10289 8.11132 8.13476 8.15795 8.17734 8.19930 8.20963 8.24433 8.26327 8.28053 8.28774 8.29553 8.31154 8.36672 8.38814 8.41324 8.46097 8.46762 8.49486 8.56762 8.58336 8.59169 8.62451 8.69950 8.72045 8.73271 8.86749 9.02437 9.38241 9.39802 9.99772 10.04405 10.19879 10.20042 10.88922 10.90171 11.17377 14.44358 14.45559 14.47044 14.47734 14.49623 14.50142 14.58473 14.63894 14.69693 14.81933 14.97248 15.06422 15.09266 15.11088 15.23167 23.96882 24.06946 24.09690 24.33772 24.46128 24.58235 24.61610 24.65824 24.74911 24.96626 24.96893 24.97767 24.99240 25.17083 25.24841 25.38476 25.39378 25.40316 25.41013 25.70964 25.80070 25.80757 25.87375 26.02948 26.58379 26.62043 27.66866 28.27037 37.01483 50.24047 50.29565 50.51332 216.01702 216.06250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.349232 -0.299573 -0.451410 -0.722206 -0.801138 -1.152919 0.607251 0.116455 -0.118346 -0.738864 -0.467499 0.527167 0.119086 -0.525010 1.008482 1.057629 0.757102 -0.626888 -0.825071 0.414429 0.009298 -0.498483 0.526239 -0.410764 0.031453 -0.083172 0.145222 -0.523072 0.165968 0.148080 0.241270 0.154976 0.172987 0.159700 0.239864 0.157582 0.201780 0.184580 0.177853 0.159451 0.155914 0.161065 0.161374 0.165950 0.153467 0.160113 0.151860 -0.00000 1.0961 4.9364 -2.5092 5.6449 -203.2917 -170.5353 -189.1825 0.5833 -10.2084 21.6972 -15.6219 17.1345 -1.5127 0.5833 -10.2084 21.6972 69.3138 42.5727 -70.6921 -24.8824 15.9472 12.2797 -31.6396 63.8470 -62.5237 65.1545 -13909.5301 -4827.6216 -1957.0300 -16.5297 5.1865 100.7603 391.6444 -150.9460 307.1701 -3012.0205 -2387.6413 -1304.4323 272.6065 -114.0244 84.5626 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON ALCAMI 2024-09-08T00:00:00.000 0 Single Point AlphacypermethrinCONF271 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.056766 RMSD=4.027e-09 Dipole=1.2107043,0.4690509,1.8018166 Quadrupole=20.737318,-12.1284371,-8.6088809,8.9032151,-6.3489976,4.6940258 PG=C01 [X(C22H19Cl2N1O3)] 0 2.695157759 -5.086060984 -1.4279295947 0 0.3104752142 -6.0792944542 -0.0472570471 0 -0.7301397958 0.2568842933 -1.5191112059 0 -1.2052935204 -1.3892891778 -0.0489851313 0 -1.5126925241 4.0893138576 1.8036717696 0 -2.4758389119 1.8343219789 -3.8647448236 0 1.8605038069 -1.097149295 0.6573466614 0 1.7672431137 -2.2457431916 -0.3206754323 0 1.0848768399 -0.8986851779 -0.6482419277 0 1.1349324424 -1.1437202284 1.9872831838 0 3.1925605362 -0.3729519353 0.7234728977 0 0.9850777064 -3.4593177031 -0.04133376 0 -0.3800893839 -0.7543113346 -0.6679480195 0 1.2965387549 -4.6870516407 -0.4522456671 0 -2.1396708415 0.5519682543 -1.6043242742 0 -2.6378142072 1.3879151134 -0.4342262434 0 -2.3080972741 1.2666328318 -2.876490192 0 -1.7928458599 2.3308579157 0.1501092069 0 -3.9470676927 1.2238157809 0.0154907125 0 -2.2739257024 3.1052217186 1.2035518778 0 -4.41599778 2.0214211087 1.0588925873 0 -3.5839820926 2.9615252798 1.65913894 0 -0.1335451123 3.9246516048 1.8951226355 0 0.6754926979 4.9416777646 1.4008741728 0 0.4097837908 2.8105650551 2.5323176521 0 2.0593624178 4.840994959 1.5489159292 0 1.7928315011 2.720138841 2.6714878733 0 2.620923618 3.7319631533 2.1813105634 0 2.6547383909 -2.4036815468 -0.9210642231 0 1.5840096187 -0.3056441186 -1.4033857356 0 0.9807138765 -0.1267369551 2.3567770266 0 1.7503677305 -1.6787341692 2.7169908271 0 0.1625741056 -1.6297914033 1.9388844353 0 3.8437939321 -0.8538551888 1.4604177864 0 3.0456144864 0.6675670968 1.0265161707 0 3.7074592131 -0.3785114373 -0.2403537256 0 0.0812671327 -3.3637558874 0.5454611018 0 -2.7086174673 -0.3794097978 -1.6659698523 0 -0.7783167818 2.4567586122 -0.2056138071 0 -4.5909769636 0.480356392 -0.4403869451 0 -5.4317922918 1.8994721197 1.4170602298 0 -3.9293932814 3.5806314411 2.4785847612 0 0.2185348357 5.7935125148 0.9110596499 0 -0.2441160128 2.033768523 2.9109130145 0 2.6960576385 5.6306761865 1.1656709779 0 2.2230743577 1.8594975146 3.1703418851 0 3.6965450283 3.655870228 2.2936963077