Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Alphacypermethrin CONF134 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:3.5604,-5.0695,-.5107;4.8516,-2.511,-.2177;-1.8024,-1.5125,.7021;.1957,-.6381,.2233;-1.7992,4.4059,-.0544;-4.3427,-.8394,2.6872;.0081,-2.8837,-2.0309;.9498,-3.3915,-.978;-.405,-2.8316,-.5701;.3227,-1.6236,-2.7965;-.6995,-3.9244,-2.8634;2.2257,-2.7235,-.6916;-.5806,-1.5539,.1385;3.3767,-3.3571,-.5003;-2.1701,-.2986,1.3411;-2.4347,.8182,.3549;-3.3867,-.6187,2.0905;-1.9627,2.0912,.6411;-3.1442,.5648,-.8117;-2.1861,3.1191,-.2671;-3.3621,1.6023,-1.7054;-2.8807,2.8748,-1.4451;-.7217,4.7247,.727;.4823,4.0338,.6621;-.8576,5.8359,1.5476;1.5485,4.4609,1.4415;.2214,6.2593,2.3097;1.4262,5.5715,2.2656;.9791,-4.4709,-.887;-1.1274,-3.5852,-.2793;-.591,-1.2016,-3.2185;.9902,-1.8593,-3.6273;.7995,-.8442,-2.2079;-.0874,-4.2071,-3.7221;-1.6479,-3.5392,-3.2424;-.9099,-4.8294,-2.2925;2.2618,-1.6435,-.6572;-1.4112,.0111,2.0673;-1.4259,2.2676,1.5652;-3.5235,-.4253,-1.0301;-3.9085,1.4187,-2.6211;-3.0449,3.681,-2.1489;.5984,3.1736,.0146;-1.8,6.3684,1.5811;2.4851,3.9205,1.3948;.1134,7.1297,2.9441;2.2643,5.9002,2.8659; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476492/Gau-3308206.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476492/" 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 CONF134 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 1.7222 1.7237 1.3461 1.4203 1.2036 1.3604 1.3687 1.1483 1.501 1.5189 1.5077 1.509 1.5216 1.4684 1.0836 1.4716 1.0836 1.0914 1.0915 1.0868 1.0917 1.0916 1.0905 1.3277 1.0811 1.5132 1.4644 1.0951 1.3876 1.3887 1.3897 1.0831 1.3865 1.0825 1.3893 1.3852 1.082 1.0827 1.3896 1.388 1.388 1.0829 1.3872 1.0829 1.3884 1.0824 1.388 1.0824 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 116.7207 122.235 120.534 116.6069 121.0959 115.2588 113.2109 121.8712 114.3866 123.6421 111.5993 114.4065 121.6864 114.5569 123.6961 114.1807 113.2677 110.1701 109.4868 114.5743 107.5239 107.4318 107.3885 110.4672 110.8298 111.9621 107.7834 107.7617 107.8766 124.351 119.3206 116.3041 122.1755 109.6707 128.1444 113.4364 124.4799 122.0835 112.5095 104.9798 111.1418 110.4622 110.1658 107.3471 118.8901 120.1481 120.9613 119.2806 119.6014 121.1179 119.0285 121.018 119.9533 123.4891 116.171 120.2963 120.7733 119.86 119.3655 119.6479 119.7426 120.6089 122.6569 116.5436 120.697 119.0967 121.0471 119.8561 119.5354 119.8127 120.6498 120.783 119.1365 120.0789 120.4291 119.3276 120.2425 119.4517 120.2666 120.2813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 -1 -2 178.4308 estimate D2E/DX2|estimate D2E/DX2 179.7401 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 3.6231 -175.3477 71.3712 -168.4556 -52.7089 28.1938 -154.2061 43.2186 -140.4432 -2.5551 -147.2504 141.2707 -3.4247 3.0994 145.5141 -139.4129 3.0018 -158.473 83.4763 -37.2141 -86.6391 155.3103 34.6199 56.5715 -61.4792 177.8305 -86.9759 153.6312 33.1301 -155.104 85.5031 -34.998 59.4397 -59.9532 179.5457 0.8303 -144.2419 143.702 -1.3702 -136.4791 41.6594 150.1641 -31.6974 8.2099 -173.6516 126.2453 -52.6471 -161.9569 19.1508 -16.6059 164.5017 -1.8383 177.9801 179.9723 -0.2094 -138.3039 41.9778 104.7427 -74.9756 -13.6855 166.5962 179.171 -0.7149 -1.1131 179.001 -179.3747 0.481 0.9129 -179.2313 177.8436 0.3381 -2.2723 -179.7778 0.065 179.6609 -179.7923 -0.1965 -177.0638 2.6558 0.6182 -179.6622 -0.8236 179.4593 179.5786 -0.1386 176.8724 -3.0459 0.6823 -179.2361 -176.4037 3.0874 0.0111 179.5022 -0.7372 179.7216 179.1822 -0.3591 -0.6638 179.6481 179.8494 0.1614 0.0977 -179.682 179.6347 -0.1451 0.61 -179.6102 -179.7048 0.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2735.5118776519 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= 1.21D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.07D-07 NBFU= 745 Berny optimization. local minimum Step number 34 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00333 0.00477 0.00648 0.00930 0.01518 0.01664 0.01903 0.01986 0.02037 0.02164 0.02183 0.02205 0.02224 0.02243 0.02244 0.02245 0.02248 0.02251 0.02254 0.02255 0.02262 0.02275 0.02278 0.02313 0.02345 0.02402 0.02505 0.02784 0.02915 0.03042 0.03046 0.03240 0.03734 0.04347 0.04472 0.04779 0.05601 0.05622 0.05787 0.05868 0.06026 0.07259 0.07953 0.09746 0.10109 0.10202 0.12359 0.12825 0.15030 0.15789 0.15904 0.15962 0.15983 0.15994 0.15999 0.16003 0.16005 0.16011 0.16027 0.16038 0.16056 0.16071 0.16133 0.16414 0.18329 0.18638 0.19477 0.19809 0.21875 0.22027 0.22110 0.22405 0.22918 0.23117 0.23397 0.23559 0.23642 0.24499 0.24932 0.25183 0.25324 0.25852 0.26244 0.27222 0.29369 0.30832 0.31376 0.31548 0.32004 0.32825 0.33317 0.34099 0.34575 0.34623 0.34650 0.34672 0.34770 0.34914 0.35470 0.35564 0.35614 0.35648 0.35672 0.35683 0.35709 0.35724 0.35751 0.35755 0.35798 0.35910 0.35968 0.36321 0.37185 0.38665 0.40054 0.43208 0.43436 0.43641 0.44147 0.46376 0.47454 0.47641 0.47676 0.47832 0.47859 0.48202 0.49912 0.51261 0.51973 0.55432 0.62129 0.96790 1.02641 1.35626 -3.36401349e-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 3.31417 2.58287 2.75172 2.28935 2.61205 2.62891 2.17634 2.85924 2.89834 2.86437 2.86593 2.91156 2.78016 2.04692 2.78413 2.04534 2.06727 2.06795 2.05453 2.06890 2.06857 2.06500 2.51602 2.04390 2.86411 2.76931 2.06381 2.63492 2.64065 2.63295 2.04420 2.63224 2.04864 2.63176 2.63339 2.04838 2.04778 2.63466 2.62938 2.63264 2.04549 2.63566 2.04798 2.63786 2.04896 2.63644 2.04926 2.04868 2.02818 2.08600 2.10702 2.03540 2.10030 2.01144 1.98006 2.13184 1.99946 2.13089 1.95257 2.00529 2.10864 2.01501 2.13819 2.01195 1.97965 1.91370 1.90985 1.98080 1.88330 1.88376 1.88983 1.91967 1.92668 1.95355 1.88524 1.88815 1.88873 2.18819 2.06540 2.02958 2.13613 1.91394 2.23282 1.97925 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0.00003 -0.00002 -0.00006 -0.00005 -0.00001 -0.00001 0.00005 0.00010 -0.00000 0.00005 0.00004 0.00000 0.00003 -0.00000 0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00004 -0.00004 -0.00005 -0.00002 -0.00004 0.00006 0.00006 0.00005 0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00007 -0.00002 -0.00006 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00005 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00001 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-0.00002 -0.00001 0.00011 0.00004 0.00013 0.00006 0.00011 0.00004 -0.00008 -0.00007 -0.00001 0.00000 0.00006 0.00007 -0.00001 -0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00005 -0.00001 0.00001 0.00005 0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 3.30961 3.31416 2.58287 2.75170 2.28935 2.61204 2.62891 2.17634 2.85920 2.89834 2.86437 2.86593 2.91160 2.78016 2.04692 2.78413 2.04534 2.06727 2.06795 2.05453 2.06890 2.06857 2.06501 2.51602 2.04390 2.86412 2.76931 2.06381 2.63494 2.64064 2.63294 2.04419 2.63225 2.04864 2.63178 2.63337 2.04837 2.04778 2.63466 2.62938 2.63265 2.04549 2.63566 2.04798 2.63786 2.04896 2.63644 2.04926 2.04868 2.02818 2.08606 2.10705 2.03539 2.10028 2.01143 1.98005 2.13185 1.99947 2.13089 1.95256 2.00529 2.10863 2.01503 2.13816 2.01195 1.97966 1.91369 1.90986 1.98081 1.88330 1.88376 1.88983 1.91967 1.92668 1.95355 1.88524 1.88815 1.88872 2.18820 2.06539 2.02957 2.13612 1.91393 2.23284 1.97924 2.17643 2.12751 1.92842 1.84033 1.90612 1.97754 1.92841 1.87976 2.06211 2.11473 2.10416 2.08094 2.10030 2.10166 2.08399 2.10138 2.09781 2.12875 2.04456 2.10892 2.10465 2.09230 2.08618 2.08332 2.08152 2.11835 2.12283 2.04405 2.11493 2.07805 2.09711 2.10797 2.08034 2.08299 2.11986 2.10336 2.08195 2.09787 2.10121 2.08438 2.09757 2.08840 2.09708 2.09771 3.12182 3.12755 0.09047 -3.02688 1.46629 -2.67400 -0.65834 0.64100 -2.54716 0.78440 -2.41291 -0.02483 -2.58163 2.49983 -0.05696 0.02210 2.51452 -2.45256 0.03987 -2.75633 1.46443 -0.64846 -1.50150 2.71926 0.60637 0.98420 -1.07822 3.09208 -1.52706 2.67745 0.57244 -2.72109 1.48342 -0.62159 1.04161 -1.03707 3.14111 0.04241 -2.49374 2.51940 -0.01675 -2.53549 0.59965 2.47831 -0.66974 0.01953 -3.12851 2.25095 -0.86469 -2.79969 0.36786 -0.25352 2.91402 -0.02046 3.11978 3.12746 -0.01548 -1.74146 1.32951 2.48108 -0.73113 0.36996 -2.84225 3.04953 -0.06663 -0.02189 -3.13804 -3.07011 0.07185 -0.00083 3.14113 3.12109 0.02776 -0.04596 -3.13930 0.01822 -3.13482 -3.12374 0.00640 -3.10630 0.03779 -0.01071 3.13338 -0.01253 3.12651 3.14047 -0.00368 3.09533 -0.05652 0.01171 -3.14014 -3.08918 0.05425 -0.00304 3.14039 -0.01080 3.13571 3.14111 0.00444 -0.00665 -3.14061 3.13307 -0.00089 0.00135 -3.14041 3.13797 -0.00379 0.00749 -3.13393 3.14139 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.001487 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.525163e-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 1.7538 1.3668 1.4561 1.2115 1.3822 1.3912 1.1517 1.513 1.5337 1.5158 1.5166 1.5407 1.4712 1.0832 1.4733 1.0823 1.094 1.0943 1.0872 1.0948 1.0946 1.0928 1.3314 1.0816 1.5156 1.4655 1.0921 1.3943 1.3974 1.3933 1.0817 1.3929 1.0841 1.3927 1.3935 1.084 1.0836 1.3942 1.3914 1.3931 1.0824 1.3947 1.0837 1.3959 1.0843 1.3951 1.0844 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.2061 119.5191 120.7231 116.6196 120.3385 115.247 113.4488 122.1454 114.5609 122.0911 111.8742 114.8946 120.8159 115.4515 122.509 115.2762 113.4254 109.647 109.4266 113.4917 107.905 107.9317 108.2793 109.9892 110.3907 111.9299 108.0161 108.1831 108.2162 125.3743 118.3386 116.2861 122.3912 109.6605 127.9314 113.4026 124.7001 121.8973 110.4922 105.4429 109.2122 113.3048 110.4893 107.7015 118.1507 121.165 120.5593 119.2294 120.3392 120.4152 119.4042 120.4006 120.1952 121.9672 117.1457 120.8326 120.5875 119.8799 119.5294 119.3646 119.2627 121.3726 121.6274 117.1167 121.1772 119.0636 120.1549 120.7789 119.1943 119.3466 121.459 120.5137 119.2872 120.1985 120.3904 119.4259 120.1823 119.6564 120.1534 120.1902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 -1 178.8674 -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 5.1781 -173.4347 84.0075 -153.2128 -37.725 36.7295 -145.9363 44.947 -138.2423 -1.421 -147.9134 143.23 -3.2624 1.2712 144.0739 -140.519 2.2837 -157.9368 83.8951 -37.1643 -86.0422 155.7897 34.7303 56.3814 -61.7867 177.1539 -87.4982 153.4025 32.794 -155.9102 84.9905 -35.618 59.6735 -59.4258 179.9657 2.4289 -142.8826 144.3514 -0.9602 -145.25 34.3816 142.0201 -38.3483 1.1404 -179.2279 128.9647 -49.5501 -160.4133 21.0719 -14.5281 166.9571 -1.17 178.752 179.1916 -0.8864 -99.7847 76.173 142.148 -41.8944 21.191 -162.8513 174.7296 -3.8136 -1.2535 -179.7968 -175.908 4.113 -0.0472 179.9737 178.8265 1.5892 -2.6313 -179.8686 1.0429 -179.6125 -178.9781 0.3666 -177.9796 2.1637 -0.6134 179.5299 -0.7173 179.1363 179.9358 -0.2107 177.3535 -3.2354 0.6716 -179.9173 -176.9997 3.1059 -0.1736 179.932 -0.6205 179.6625 179.9721 0.2552 -0.3819 -179.9436 179.5102 -0.0515 0.0784 -179.9317 179.7927 -0.2174 0.4294 -179.5605 179.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0514122950 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 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2.200040 1.083625 3.505273 2.641205 3.486475 2.144683 4.515225 3.809853 4.636919 4.418222 5.810939 4.644785 6.787394 5.825657 6.794486 8.380430 7.843923 9.600407 8.652252 10.268253 9.840905 2.364530 0.000000 6.287092 6.351530 4.115228 3.575293 6.551006 7.006017 2.144497 3.491358 3.115388 1.091384 2.747957 4.078665 3.375451 5.270468 4.909071 4.499779 6.028390 5.255616 3.928339 5.470288 4.222623 5.000502 7.120803 6.604656 8.503776 7.639242 9.321336 8.945462 4.311554 3.822074 0.000000 5.159911 5.192362 5.163552 4.117009 7.733002 8.327889 2.135989 3.060729 3.498345 1.091541 2.775413 3.300265 4.091680 4.209161 6.091658 5.895499 7.306845 6.522748 5.558552 6.794464 5.883823 6.492930 8.077132 7.306595 9.455736 8.120971 10.087211 9.493941 3.785458 4.321112 1.760677 0.000000 5.325006 4.812299 3.960318 2.513466 6.241357 7.099621 2.194767 2.832599 2.843043 1.086802 3.487711 2.804390 2.813123 3.983976 4.659537 4.448772 6.004290 4.935954 4.414501 5.328085 4.853595 5.287473 6.476144 5.668576 7.840531 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0.1842695 0.1002509 0.0775410 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= 747 747 747 747 747 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= 1.30D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.67D-07 NBFU= 744 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= 757 757 757 757 757 MxSgAt= 47 MxSgA2= 47. 1 3.95929175e-01 -2.52444579e-02 -1.48768745e+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 0.001602190 -0.015080564 -0.000085831 0.012500482 0.008174445 0.002598986 -0.008242990 -0.011121673 0.000376552 0.010786860 0.010663677 0.000374266 -0.006275416 0.009135625 -0.005354304 -0.007214142 -0.001456708 0.004337087 -0.001458657 0.000847123 -0.006558091 0.007340771 -0.004987713 0.002117778 -0.006687962 -0.000934197 0.006224717 0.000842438 0.004308106 -0.002048587 -0.002049434 -0.003261003 -0.001878499 -0.003176236 0.003029476 -0.000207106 0.003978070 -0.008941812 -0.005441509 -0.006432646 0.003605732 -0.000627190 -0.003663801 0.008643189 0.007645719 0.000515619 0.000501875 0.000383007 0.003882592 0.000480506 -0.000754838 0.001855318 0.000362348 0.005277587 -0.002399499 -0.004174594 -0.001987858 -0.001653747 -0.007263134 -0.002029819 -0.002226875 -0.000864515 -0.004355235 -0.001723992 0.002883430 -0.003893174 0.005467765 0.001763161 0.005296803 0.002101648 -0.004077677 -0.003317775 -0.003748383 0.003259804 0.000668390 0.004169428 -0.002557618 -0.000444031 -0.000592698 0.003994561 0.003101190 0.003928782 0.001516538 0.002840632 0.000297924 0.000341383 -0.000209021 -0.000433656 0.001562188 0.000564985 -0.002027083 0.000405754 -0.000430724 0.001111746 -0.001045214 -0.001591285 0.000170104 0.000392933 0.002510898 0.001581529 0.000027263 -0.001620975 -0.001808282 0.001294590 -0.000613839 -0.000272104 -0.001276746 0.001053571 -0.001606718 0.000425666 0.000162635 0.000903372 -0.001434632 -0.001615540 0.000527248 0.001073790 -0.000713146 0.000670596 -0.001342837 0.000901761 -0.000819690 -0.000349385 -0.001283236 0.000572737 0.001458909 0.000450530 -0.001584233 -0.000046847 -0.000534145 -0.001217216 -0.000700545 -0.000852809 0.001406615 -0.000755195 -0.000211679 -0.000073632 0.001138249 0.000963490 0.001175261 0.000382287 0.000809663 0.015080564 0.003905553 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.96730903002 -2050.96748031765 -0.000171287633 -2050.96747930757 0.000001010084 -2050.96748246074 -0.000003153177 -2050.96748251905 -0.000000058310 -2050.96748254063 -0.000000021571 -2050.96748254415 -0.000000003526 -2050.96748254438 -0.000000000224 -2050.96748254417 0.000000000207 -2050.96748254417 -0.000000000006 -2050.96748254413 0.000000000046 -2050.96748254 11 2.043976523468e+03 -1.043583845527e+04 3.532090101172e+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) PT228821.800S Sun Sep 8 13:21:15 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 0.385716 0.551965 0.143555 -0.244577 -0.002095 -0.342935 0.027677 0.656639 -0.503083 -0.680834 -0.285948 -0.635789 -0.508966 -0.790390 0.406418 1.172549 -0.454425 0.605622 -0.359002 -1.034235 -0.505391 -0.138710 -0.460885 0.319307 -0.127736 -0.156689 -0.146007 -0.193214 0.173502 0.204914 0.164022 0.167873 0.154597 0.162012 0.162204 0.154501 0.212836 0.245606 0.186458 0.161435 0.164621 0.163286 0.182723 0.158188 0.162608 0.162311 0.157763 -0.00000 -101.57398 -101.57176 -19.19062 -19.17272 -19.13111 -14.33585 -10.32424 -10.28971 -10.28872 -10.24913 -10.24252 -10.23475 -10.21145 -10.20706 -10.20498 -10.20254 -10.20090 -10.18808 -10.18735 -10.18504 -10.18484 -10.18083 -10.18071 -10.17924 -10.17845 -10.17516 -10.16345 -10.16172 -9.48834 -9.48609 -7.25313 -7.25098 -7.24305 -7.24279 -7.24072 -7.24053 -1.12882 -1.08984 -1.04478 -0.93614 -0.92381 -0.89584 -0.88136 -0.86234 -0.84360 -0.81756 -0.77542 -0.77259 -0.75816 -0.75633 -0.73978 -0.72966 -0.69751 -0.67420 -0.64858 -0.62850 -0.61774 -0.60472 -0.59945 -0.57470 -0.56144 -0.55042 -0.53283 -0.52598 -0.52337 -0.50419 -0.49559 -0.49461 -0.48913 -0.48202 -0.47568 -0.46583 -0.45181 -0.45077 -0.44669 -0.43766 -0.43393 -0.43093 -0.42078 -0.41656 -0.41352 -0.40734 -0.40065 -0.39888 -0.39366 -0.38836 -0.38560 -0.38291 -0.37682 -0.37468 -0.36781 -0.36541 -0.35939 -0.35516 -0.35251 -0.34726 -0.33859 -0.33822 -0.33083 -0.32890 -0.32262 -0.30330 -0.29485 -0.27315 -0.26583 -0.26297 -0.24809 -0.23460 -0.04618 -0.03475 -0.02753 -0.01944 -0.01828 -0.01038 -0.00973 0.00072 0.00222 0.01005 0.01169 0.01405 0.01606 0.01965 0.02440 0.02782 0.03144 0.03636 0.03880 0.04236 0.04696 0.04812 0.04929 0.05132 0.05771 0.06161 0.06436 0.06723 0.06995 0.07718 0.07731 0.07795 0.08115 0.08767 0.08858 0.09114 0.09492 0.09598 0.10103 0.10444 0.10762 0.11189 0.11312 0.11399 0.11640 0.11990 0.12124 0.12322 0.12455 0.12706 0.12948 0.13111 0.13255 0.13697 0.13715 0.14071 0.14332 0.14601 0.14852 0.15018 0.15275 0.15327 0.15840 0.15923 0.16266 0.16586 0.16760 0.17458 0.17668 0.17915 0.18059 0.18288 0.18534 0.18745 0.19022 0.19154 0.19264 0.19553 0.19711 0.20149 0.20280 0.20471 0.20645 0.20729 0.21212 0.21462 0.21558 0.21976 0.22252 0.22352 0.22609 0.22683 0.22907 0.22981 0.23254 0.23682 0.23919 0.24039 0.24275 0.24324 0.24515 0.24852 0.24941 0.25201 0.25456 0.25558 0.25831 0.26052 0.26253 0.26303 0.26589 0.26811 0.27435 0.27714 0.28053 0.28091 0.28543 0.28678 0.28742 0.28804 0.29200 0.29329 0.29735 0.29819 0.30095 0.30291 0.30552 0.31323 0.31464 0.31705 0.31920 0.32218 0.32546 0.32824 0.32967 0.33510 0.33905 0.34357 0.34448 0.34625 0.35039 0.35368 0.35976 0.36256 0.36775 0.37212 0.37597 0.38096 0.38408 0.39014 0.39126 0.39365 0.40024 0.40575 0.40903 0.41877 0.42270 0.42862 0.43175 0.44450 0.44537 0.45031 0.45403 0.46057 0.46440 0.47100 0.47380 0.47969 0.48605 0.49163 0.49518 0.49941 0.50543 0.51741 0.52604 0.53182 0.53481 0.54232 0.54478 0.55085 0.55193 0.55889 0.56443 0.56744 0.57469 0.57610 0.57835 0.58623 0.58761 0.59334 0.59666 0.60246 0.60365 0.60785 0.62301 0.62557 0.62737 0.63722 0.63969 0.64201 0.64844 0.64949 0.65291 0.65689 0.66109 0.67155 0.67657 0.67786 0.68096 0.68514 0.68854 0.69053 0.69478 0.69951 0.70074 0.70423 0.70774 0.70871 0.71625 0.71927 0.72248 0.72304 0.73128 0.73494 0.73775 0.73892 0.74207 0.74854 0.75004 0.75800 0.76081 0.76537 0.76567 0.77773 0.77896 0.78106 0.78337 0.79127 0.79759 0.80061 0.80352 0.81111 0.81381 0.82119 0.82695 0.83151 0.83655 0.83993 0.84591 0.84641 0.85430 0.85774 0.86266 0.86657 0.87599 0.87920 0.88608 0.88982 0.89523 0.90391 0.90565 0.91313 0.91833 0.92603 0.92847 0.93542 0.93786 0.94291 0.94436 0.94950 0.95166 0.95699 0.96328 0.96966 0.97626 0.98532 0.98931 0.99626 0.99938 1.00634 1.01359 1.01938 1.02805 1.03700 1.03918 1.04457 1.05364 1.05974 1.06350 1.06523 1.07094 1.08023 1.08671 1.09174 1.10164 1.10596 1.11190 1.11943 1.12495 1.13075 1.14023 1.14660 1.16256 1.17251 1.19093 1.19906 1.20482 1.21923 1.22012 1.23798 1.24644 1.25536 1.26163 1.27514 1.29238 1.29826 1.30809 1.31331 1.33106 1.34551 1.35199 1.35948 1.37338 1.38822 1.39939 1.41133 1.41933 1.44040 1.44760 1.45441 1.45917 1.47063 1.47342 1.48124 1.48623 1.49257 1.51252 1.51358 1.51898 1.52559 1.52925 1.53271 1.54077 1.54594 1.55467 1.56475 1.57251 1.57324 1.57551 1.57803 1.58630 1.59337 1.59765 1.60569 1.60958 1.61275 1.63284 1.64310 1.64904 1.65640 1.65974 1.66700 1.66925 1.67975 1.68224 1.69013 1.69335 1.70627 1.70767 1.71725 1.72274 1.72816 1.73122 1.73409 1.74784 1.75308 1.75713 1.76597 1.77154 1.77862 1.78942 1.79797 1.80594 1.81423 1.82313 1.82759 1.83290 1.83723 1.85000 1.85750 1.88017 1.89043 1.89629 1.89674 1.90731 1.91876 1.92633 1.92729 1.93177 1.93432 1.93895 1.95257 1.95926 1.96679 1.97547 1.97962 1.98595 1.98996 2.00013 2.01041 2.01377 2.01659 2.02534 2.03045 2.03400 2.04756 2.05677 2.05949 2.06741 2.08432 2.08589 2.09430 2.09985 2.10566 2.10935 2.12914 2.13676 2.15234 2.17373 2.18380 2.18866 2.19522 2.21711 2.21820 2.24267 2.24923 2.25044 2.26963 2.27762 2.28683 2.29314 2.32131 2.34054 2.34136 2.35126 2.35334 2.35640 2.38828 2.39277 2.40562 2.41052 2.41840 2.42256 2.44625 2.45315 2.45789 2.48062 2.49526 2.50087 2.51174 2.51814 2.52786 2.53203 2.54294 2.56089 2.57508 2.57611 2.58683 2.61339 2.62700 2.63462 2.64709 2.65342 2.65640 2.66495 2.67612 2.68862 2.69326 2.70385 2.70761 2.72166 2.72664 2.72994 2.73778 2.74088 2.74935 2.75594 2.75959 2.76590 2.77327 2.77699 2.77983 2.78538 2.79432 2.80043 2.81003 2.82081 2.82603 2.83716 2.84297 2.85364 2.86088 2.86634 2.87724 2.88465 2.88633 2.89372 2.90356 2.90823 2.92308 2.93149 2.93524 2.94182 2.95173 2.95956 2.97099 2.97621 2.97863 2.98808 2.99951 3.03113 3.04401 3.04704 3.06858 3.07692 3.09576 3.10107 3.10843 3.12070 3.13010 3.14716 3.15737 3.17557 3.17758 3.18563 3.20570 3.21189 3.22566 3.23150 3.26321 3.28237 3.32214 3.34149 3.34829 3.36298 3.37037 3.37950 3.39215 3.40416 3.43733 3.45266 3.52525 3.53522 3.54783 3.57013 3.60950 3.61861 3.62254 3.64764 3.68271 3.68668 3.70119 3.72676 3.79680 3.82332 3.83275 3.84872 3.86241 3.88935 3.98669 3.99527 4.00586 4.01703 4.02727 4.03654 4.07636 4.10543 4.13675 4.13743 4.15768 4.16261 4.17463 4.18824 4.24788 4.31810 4.34499 4.54988 4.56098 4.60654 4.84298 4.84889 5.10480 5.14944 5.16967 5.31314 5.39468 5.44031 5.64716 5.87736 5.92797 9.75444 9.77919 23.50971 23.59969 23.62355 23.76763 23.79937 23.86230 23.88450 23.94395 23.94953 23.95823 23.96853 23.98928 24.00103 24.01661 24.06955 24.07529 24.08917 24.10012 24.18066 24.18423 24.19478 24.34302 25.80152 25.85226 25.94437 26.05497 26.43661 26.54006 35.87159 49.91857 49.98336 50.02767 215.74606 215.77102 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 0.440896 0.521459 0.168807 -0.265951 -0.002708 -0.333860 0.200158 -0.102939 -0.332435 -0.713693 -0.223492 0.002118 -0.382950 -1.120272 0.020186 1.301080 -0.314854 0.858415 -0.573497 -1.085068 -0.458145 -0.184140 -0.804570 0.777450 -0.132692 -0.088991 -0.198124 -0.355124 0.189885 0.206999 0.169738 0.174621 0.140351 0.165465 0.173070 0.156975 0.218921 0.262088 0.183293 0.169688 0.169303 0.166681 0.178276 0.161549 0.171642 0.164507 0.159884 -0.00000 -1.19249196e-01 6.74637840e-01 -2.14264753e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3031 1.7148 -5.4461 5.7177 -192.0631 -192.9661 -177.9228 -10.4266 -2.1812 22.2100 -4.4124 -5.3155 9.7279 -10.4266 -2.1812 22.2100 -52.6562 169.1911 -27.7363 65.4539 -35.4952 -56.4318 21.7466 34.4170 -64.2498 -56.3393 -11480.1099 -6256.5673 -1969.9519 -89.6325 79.5366 -302.0980 658.6311 59.5976 160.5228 -2833.9120 -2141.8187 -1497.8485 228.0605 110.7554 -96.9079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2050.9674825 3.82E-9 4.645E-6 -12.6072375,3.7163152,8.8909223,-1.3229047,9.237321,12.7182273 C01 [X(C22H19Cl2N1O3)] 0.5250399 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Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Alphacypermethrin CONF134 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 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Optimization Alphacypermethrin CONF134 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 1.7538 1.3668 1.4561 1.2115 1.3822 1.3912 1.1517 1.513 1.5337 1.5158 1.5166 1.5407 1.4712 1.0832 1.4733 1.0823 1.094 1.0943 1.0872 1.0948 1.0946 1.0928 1.3314 1.0816 1.5156 1.4655 1.0921 1.3943 1.3974 1.3933 1.0817 1.3929 1.0841 1.3927 1.3935 1.084 1.0836 1.3942 1.3914 1.3931 1.0824 1.3947 1.0837 1.3959 1.0843 1.3951 1.0844 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.2061 119.5191 120.7231 116.6196 120.3385 115.247 113.4488 122.1454 114.5609 122.0911 111.8742 114.8946 120.8159 115.4515 122.509 115.2762 113.4254 109.647 109.4266 113.4917 107.905 107.9317 108.2793 109.9892 110.3907 111.9299 108.0161 108.1831 108.2162 125.3743 118.3386 116.2861 122.3912 109.6605 127.9314 113.4026 124.7001 121.8973 110.4922 105.4429 109.2122 113.3048 110.4893 107.7015 118.1507 121.165 120.5593 119.2294 120.3392 120.4152 119.4042 120.4006 120.1952 121.9672 117.1457 120.8326 120.5875 119.8799 119.5294 119.3646 119.2627 121.3726 121.6274 117.1167 121.1772 119.0636 120.1549 120.7789 119.1943 119.3466 121.459 120.5137 119.2872 120.1985 120.3904 119.4259 120.1823 119.6564 120.1534 120.1902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 44 44 -1 -2 178.8674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1984 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 5.1781 -173.4347 84.0075 -153.2128 -37.725 36.7295 -145.9363 44.947 -138.2423 -1.421 -147.9134 143.23 -3.2624 1.2712 144.0739 -140.519 2.2837 -157.9368 83.8951 -37.1643 -86.0422 155.7897 34.7303 56.3814 -61.7867 177.1539 -87.4982 153.4025 32.794 -155.9102 84.9905 -35.618 59.6735 -59.4258 179.9657 2.4289 -142.8826 144.3514 -0.9602 -145.25 34.3816 142.0201 -38.3483 1.1404 -179.2279 128.9647 -49.5501 -160.4133 21.0719 -14.5281 166.9571 -1.17 178.752 179.1916 -0.8864 -99.7847 76.173 142.148 -41.8944 21.191 -162.8513 174.7296 -3.8136 -1.2535 -179.7968 -175.908 4.113 -0.0472 179.9737 178.8265 1.5892 -2.6313 -179.8686 1.0429 -179.6125 -178.9781 0.3666 -177.9796 2.1637 -0.6134 179.5299 -0.7173 179.1363 179.9358 -0.2107 177.3535 -3.2354 0.6716 -179.9173 -176.9997 3.1059 -0.1736 179.932 -0.6205 179.6625 179.9721 0.2552 -0.3819 -179.9436 179.5102 -0.0515 0.0784 -179.9317 179.7927 -0.2174 0.4294 -179.5605 179.9877 -0.0022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00045 0.00070 0.00168 0.00187 0.00257 0.00609 0.00977 0.01491 0.01627 0.01666 0.01711 0.01763 0.01773 0.01839 0.01935 0.01990 0.01996 0.02064 0.02135 0.02225 0.02257 0.02336 0.02390 0.02533 0.02583 0.02622 0.02714 0.02846 0.02882 0.02939 0.03017 0.03066 0.03079 0.03235 0.03604 0.04429 0.04440 0.04558 0.04681 0.04862 0.05168 0.05844 0.06243 0.06343 0.06969 0.08288 0.09041 0.09381 0.10656 0.10760 0.10804 0.11088 0.11465 0.11799 0.11844 0.12005 0.12116 0.12134 0.12292 0.12374 0.12463 0.12574 0.13352 0.13918 0.14575 0.15042 0.15401 0.16093 0.16738 0.17329 0.17904 0.18161 0.18296 0.18371 0.19056 0.19307 0.19468 0.19797 0.20338 0.21039 0.21401 0.21775 0.22128 0.22379 0.23277 0.24377 0.25397 0.26842 0.27568 0.28957 0.29731 0.30198 0.30468 0.30770 0.31903 0.32470 0.32777 0.32925 0.33043 0.33212 0.33294 0.33704 0.34077 0.34502 0.34869 0.35485 0.35601 0.35606 0.35688 0.35703 0.35786 0.35808 0.35939 0.35988 0.36026 0.36220 0.36503 0.36576 0.38709 0.39332 0.40473 0.41037 0.42562 0.43276 0.46179 0.46358 0.46536 0.46721 0.49584 0.50719 0.53153 0.62031 0.82242 0.99820 1.25530 Angle between quadratic step and forces= 81.29 degrees. 1 2 3 0.00373577 0.00001473 0.00000000 0.00001032 0.00000001 0.00000001 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 3.31417 2.58287 2.75172 2.28935 2.61205 2.62891 2.17634 2.85924 2.89834 2.86437 2.86593 2.91156 2.78016 2.04692 2.78413 2.04534 2.06727 2.06795 2.05453 2.06890 2.06857 2.06500 2.51602 2.04390 2.86411 2.76931 2.06381 2.63492 2.64065 2.63295 2.04420 2.63224 2.04864 2.63176 2.63339 2.04838 2.04778 2.63466 2.62938 2.63264 2.04549 2.63566 2.04798 2.63786 2.04896 2.63644 2.04926 2.04868 2.02818 2.08600 2.10702 2.03540 2.10030 2.01144 1.98006 2.13184 1.99946 2.13089 1.95257 2.00529 2.10864 2.01501 2.13819 2.01195 1.97965 1.91370 1.90985 1.98080 1.88330 1.88376 1.88983 1.91967 1.92668 1.95355 1.88524 1.88815 1.88873 2.18819 2.06540 2.02958 2.13613 1.91394 2.23282 1.97925 2.17643 2.12751 1.92845 1.84033 1.90611 1.97754 1.92840 1.87975 2.06212 2.11473 2.10416 2.08095 2.10032 2.10164 2.08400 2.10139 2.09780 2.12873 2.04458 2.10893 2.10465 2.09230 2.08618 2.08331 2.08153 2.11835 2.12280 2.04407 2.11494 2.07805 2.09710 2.10799 2.08033 2.08299 2.11986 2.10336 2.08195 2.09786 2.10121 2.08437 2.09758 2.08840 2.09707 2.09772 3.12183 3.12760 0.09037 -3.02701 1.46621 -2.67407 -0.65842 0.64105 -2.54707 0.78447 -2.41278 -0.02480 -2.58158 2.49983 -0.05694 0.02219 2.51456 -2.45252 0.03986 -2.75652 1.46425 -0.64864 -1.50172 2.71904 0.60616 0.98404 -1.07838 3.09192 -1.52713 2.67738 0.57236 -2.72115 1.48336 -0.62165 1.04150 -1.03718 3.14099 0.04239 -2.49377 2.51941 -0.01676 -2.53509 0.60007 2.47872 -0.66930 0.01990 -3.12812 2.25086 -0.86481 -2.79974 0.36777 -0.25356 2.91395 -0.02042 3.11981 3.12748 -0.01547 -1.74157 1.32947 2.48095 -0.73119 0.36985 -2.84229 3.04961 -0.06656 -0.02188 -3.13805 -3.07017 0.07178 -0.00082 3.14113 3.12111 0.02774 -0.04593 -3.13930 0.01820 -3.13483 -3.12376 0.00640 -3.10633 0.03776 -0.01071 3.13339 -0.01252 3.12652 3.14047 -0.00368 3.09540 -0.05647 0.01172 -3.14015 -3.08923 0.05421 -0.00303 3.14041 -0.01083 3.13570 3.14111 0.00445 -0.00667 -3.14061 3.13304 -0.00090 0.00137 -3.14040 3.13798 -0.00379 0.00749 -3.13392 3.14138 -0.00004 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 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0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.031567 0.003738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.664663e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2808.8588710946 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 -0.0550780045 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.929677 0.000000 6.463597 6.692134 0.000000 5.537399 4.920837 2.260500 0.000000 10.145253 8.944094 5.621026 4.949379 0.000000 9.146498 9.340660 3.326306 5.097969 7.027174 0.000000 4.572148 5.256442 3.593901 3.168158 6.603700 6.882922 0.000000 3.189316 4.110765 3.757692 3.092355 7.426385 6.905734 1.513044 0.000000 4.562205 5.279724 2.322444 2.415089 6.577308 5.526735 1.533736 1.540734 0.000000 5.428749 5.377121 4.116184 3.122875 5.557812 7.395521 1.515759 2.632525 2.645448 0.000000 5.193928 6.423577 4.502516 4.590973 7.567178 7.591599 1.516584 2.577914 2.576156 2.535164 0.000000 2.737678 2.704824 4.408296 3.001298 7.410320 7.446232 2.611987 1.471196 2.635668 3.070907 3.866321 0.000000 5.404486 5.442033 1.366797 1.211474 5.521345 4.589015 2.614978 2.642796 1.473299 3.054536 3.844217 3.114579 0.000000 1.751371 1.753783 5.543573 4.148338 8.585522 8.385266 3.793359 2.490989 3.805672 4.287036 4.845777 1.331418 4.314084 0.000000 7.602191 7.401892 1.456147 2.675927 4.923256 2.616975 4.823653 5.016308 3.675711 5.017759 5.813822 5.406283 2.397144 6.513073 0.000000 8.535007 8.168230 2.441866 3.250968 3.685403 3.502662 5.107948 5.680750 4.333060 4.940601 5.999479 6.100718 3.140962 7.322591 1.515624 0.000000 8.395216 8.440411 2.324727 4.000512 6.057117 1.151669 5.914760 5.999873 4.613356 6.320444 6.732336 6.492881 3.548802 7.502116 1.465456 2.490400 0.000000 8.675856 7.877513 3.337906 3.178854 2.427158 4.711280 5.291202 5.898645 4.785072 4.740636 6.339748 6.056012 3.530525 7.264799 2.497071 1.394338 3.676430 0.000000 9.432180 9.335796 3.172557 4.436917 4.166359 3.695926 5.646490 6.429929 4.981493 5.543640 6.229978 7.079296 4.072286 8.343875 2.538072 1.397374 2.964702 2.424478 0.000000 9.673622 8.814374 4.507530 4.320262 1.382237 5.791955 5.951209 6.793579 5.731689 5.156507 6.844965 6.988359 4.653066 8.230780 3.779271 2.404737 4.839326 1.393299 2.785318 0.000000 10.368808 10.142115 4.398084 5.318665 3.646856 5.001450 6.289075 7.275011 5.913601 5.920333 6.769234 7.901343 5.086929 9.205551 3.808621 2.409182 4.324667 2.790206 1.392923 2.405156 0.000000 10.481902 9.909809 4.952516 5.276203 2.367845 5.921114 6.428422 7.440355 6.246732 5.742551 7.058524 7.863623 5.335010 9.157516 4.301207 2.788232 5.109498 2.422777 2.420248 1.392670 1.393528 0.000000 9.383385 7.919421 5.738681 4.524656 1.391161 7.574219 6.209564 6.905373 6.316832 5.022548 7.312330 6.661254 5.315469 7.743924 5.219262 4.266621 6.517849 2.904980 5.034307 2.395996 4.749891 3.576815 0.000000 8.252197 6.921686 5.273425 3.840708 2.431733 7.655368 5.041061 5.781415 5.369278 3.746158 6.140885 5.548318 4.595152 6.644996 5.112714 4.345384 6.531232 3.168629 5.149003 2.948461 5.015538 4.033225 1.394205 0.000000 10.025234 8.204034 6.789316 5.364692 2.374009 8.417373 7.307674 7.837894 7.380035 6.104090 8.499257 7.372661 6.314409 8.315196 6.155802 5.333276 7.399621 3.940000 6.195731 3.539447 5.934926 4.726819 1.391408 2.426592 0.000000 7.768249 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0.1842695 0.1002509 0.0775410 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= 1.30D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.67D-07 NBFU= 744 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= 757 757 757 757 757 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96748254413 -2050.96748254 1 2.043976523477e+03 -1.043583845512e+04 3.532090101015e+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. 14511 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= 6.87D-14 1.00D-09 XBig12= 3.37D+02 6.15D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 7.44D+01 1.24D+00. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.66D+00 6.97D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 1.04D-02 6.09D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 2.65D-05 2.65D-04. 134 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 4.88D-08 1.30D-05. 59 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 7.15D-11 5.36D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 9.49D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 901 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 401.21 Bohr**3. 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1.54594 1.55467 1.56475 1.57251 1.57324 1.57551 1.57803 1.58630 1.59337 1.59765 1.60569 1.60958 1.61275 1.63284 1.64310 1.64904 1.65640 1.65974 1.66700 1.66925 1.67975 1.68224 1.69013 1.69335 1.70627 1.70767 1.71725 1.72274 1.72816 1.73122 1.73409 1.74784 1.75308 1.75713 1.76597 1.77154 1.77862 1.78942 1.79797 1.80594 1.81423 1.82313 1.82759 1.83290 1.83723 1.85000 1.85750 1.88017 1.89043 1.89629 1.89674 1.90731 1.91876 1.92633 1.92729 1.93177 1.93432 1.93895 1.95257 1.95926 1.96679 1.97547 1.97962 1.98595 1.98996 2.00013 2.01041 2.01377 2.01659 2.02534 2.03045 2.03400 2.04756 2.05677 2.05949 2.06741 2.08432 2.08589 2.09430 2.09985 2.10566 2.10935 2.12914 2.13676 2.15234 2.17373 2.18380 2.18866 2.19522 2.21711 2.21820 2.24267 2.24923 2.25044 2.26963 2.27762 2.28683 2.29314 2.32131 2.34054 2.34136 2.35126 2.35334 2.35640 2.38828 2.39277 2.40562 2.41052 2.41840 2.42256 2.44625 2.45315 2.45789 2.48062 2.49526 2.50087 2.51174 2.51814 2.52786 2.53203 2.54294 2.56089 2.57508 2.57611 2.58683 2.61339 2.62700 2.63462 2.64709 2.65342 2.65640 2.66495 2.67612 2.68862 2.69326 2.70385 2.70761 2.72166 2.72664 2.72994 2.73778 2.74088 2.74935 2.75594 2.75959 2.76590 2.77327 2.77699 2.77983 2.78538 2.79432 2.80043 2.81003 2.82081 2.82603 2.83716 2.84297 2.85364 2.86088 2.86634 2.87724 2.88465 2.88633 2.89372 2.90356 2.90823 2.92308 2.93149 2.93524 2.94182 2.95173 2.95956 2.97099 2.97621 2.97863 2.98808 2.99951 3.03113 3.04401 3.04704 3.06858 3.07692 3.09576 3.10107 3.10843 3.12070 3.13010 3.14716 3.15737 3.17557 3.17758 3.18563 3.20570 3.21189 3.22566 3.23150 3.26321 3.28237 3.32214 3.34149 3.34829 3.36298 3.37037 3.37950 3.39215 3.40416 3.43733 3.45266 3.52525 3.53522 3.54783 3.57013 3.60950 3.61861 3.62254 3.64764 3.68271 3.68668 3.70119 3.72676 3.79680 3.82332 3.83275 3.84872 3.86241 3.88935 3.98669 3.99527 4.00586 4.01703 4.02727 4.03654 4.07636 4.10543 4.13675 4.13743 4.15768 4.16261 4.17463 4.18824 4.24788 4.31810 4.34499 4.54988 4.56098 4.60654 4.84298 4.84889 5.10480 5.14944 5.16967 5.31314 5.39468 5.44031 5.64716 5.87736 5.92797 9.75444 9.77919 23.50971 23.59969 23.62355 23.76763 23.79937 23.86230 23.88450 23.94395 23.94953 23.95823 23.96853 23.98928 24.00103 24.01661 24.06955 24.07529 24.08917 24.10012 24.18066 24.18423 24.19478 24.34302 25.80152 25.85226 25.94437 26.05497 26.43661 26.54006 35.87159 49.91857 49.98336 50.02767 215.74606 215.77102 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 0.440896 0.521459 0.168807 -0.265951 -0.002708 -0.333860 0.200158 -0.102939 -0.332435 -0.713693 -0.223492 0.002118 -0.382950 -1.120272 0.020186 1.301080 -0.314854 0.858415 -0.573497 -1.085068 -0.458145 -0.184140 -0.804570 0.777450 -0.132691 -0.088991 -0.198124 -0.355124 0.189884 0.206999 0.169738 0.174621 0.140351 0.165465 0.173070 0.156975 0.218921 0.262088 0.183293 0.169688 0.169303 0.166681 0.178276 0.161549 0.171642 0.164507 0.159884 -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 0.440896 0.521459 0.168807 -0.265951 -0.002708 -0.333860 0.200158 0.086945 -0.125436 -0.228983 0.272018 0.221039 -0.382950 -1.120272 0.282274 1.301080 -0.314854 1.041708 -0.403810 -1.085068 -0.288842 -0.017459 -0.804570 0.955727 0.028858 0.082650 -0.033617 -0.195240 -0.00000 -1.19249760e-01 6.74637355e-01 -2.14264789e+00 4.25287703e+02 3.34249049e+01 4.44743719e+02 1.81082388e+01 3.12049028e+01 3.33593452e+02 -16.0491 -5.3434 -0.0024 -0.0023 -0.0021 5.7010 8.0280 12.6700 17.4177 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 -14.4293 10.0177 16.8199 23.7732 34.7973 43.6710 53.3885 62.2319 79.2796 86.1666 105.3165 112.3052 139.4090 153.3920 172.3983 191.2168 210.4049 223.5675 230.2995 242.2257 253.3199 267.5049 285.1370 312.9102 321.2663 340.5272 347.9895 367.2758 402.1394 412.2113 423.6766 429.0312 444.6887 465.1090 472.8274 484.1416 496.6683 511.0120 558.1980 582.0652 604.0878 628.9324 640.8143 658.4021 662.1233 674.0432 704.6254 709.1726 752.8321 765.9046 784.0101 788.1911 803.3125 817.4674 835.3951 838.9422 848.8294 883.1268 903.3841 908.0298 919.4353 923.4694 933.7506 957.6194 975.1135 983.4368 985.1018 994.9759 999.7836 1003.1237 1014.9916 1015.7283 1020.2977 1040.2748 1043.3181 1073.7639 1084.0978 1099.5487 1111.2047 1139.4066 1145.2413 1171.6915 1177.5989 1187.4006 1189.5194 1193.3014 1218.4858 1253.0242 1255.9478 1294.1885 1301.2557 1322.1951 1328.7939 1334.5812 1347.1034 1348.2780 1356.3142 1408.2045 1411.6221 1422.2718 1438.1688 1472.1581 1476.5966 1479.7894 1481.9627 1497.1631 1499.7310 1511.9696 1519.0138 1622.3717 1626.0326 1638.5471 1639.1459 1670.7590 1740.6354 2361.6259 3018.0015 3030.5338 3078.7690 3083.5217 3092.2908 3094.6671 3148.6582 3167.1236 3168.1222 3176.1736 3176.8925 3181.5717 3187.2668 3187.6896 3194.7245 3197.7657 3204.9320 3211.8892 3213.1314 11.1094 7.8256 5.0737 6.4058 5.8183 6.5566 5.6719 5.3726 6.2857 5.6614 8.4944 6.2452 4.7588 3.3540 5.9196 2.2601 3.7017 1.9120 3.2992 2.8662 3.7266 2.4761 4.7121 4.7811 5.7103 6.6453 6.0363 5.3684 3.1950 5.8594 3.1209 5.2498 6.4524 3.2687 3.8271 4.4619 3.3822 2.8645 6.4569 7.5177 5.7279 6.5088 6.9166 5.6559 4.2683 5.2310 1.9513 2.1011 5.0967 2.6338 4.1720 2.5150 4.2574 2.1737 4.8448 1.2680 5.2668 1.5135 2.3805 2.2218 1.4896 1.6692 3.4658 4.1150 1.6296 1.3695 1.3636 2.8992 1.3524 1.2949 6.1190 6.0911 1.4651 3.1580 2.1190 1.4505 2.7132 1.5074 1.5767 1.6888 2.0970 1.7685 1.1254 1.9133 1.5321 1.1689 3.2534 1.9610 4.0022 2.3145 1.2918 2.4421 1.9323 1.4161 1.7679 1.4069 3.0457 1.5054 1.2944 1.2866 1.8892 2.6331 1.0424 1.0615 2.3055 1.0517 1.1545 2.2148 2.3668 5.8383 5.9280 5.8275 6.3591 7.5188 11.6806 12.6787 1.0355 1.0407 1.1025 1.1019 1.0835 1.1028 1.0961 1.0885 1.0865 1.0879 1.0898 1.0894 1.0934 1.0923 1.0969 1.0970 1.0939 1.0918 1.0880 0.0014 0.0005 0.0008 0.0021 0.0042 0.0074 0.0095 0.0123 0.0233 0.0248 0.0555 0.0464 0.0545 0.0465 0.1037 0.0487 0.0966 0.0563 0.1031 0.0991 0.1409 0.1044 0.2257 0.2758 0.3472 0.4540 0.4307 0.4267 0.3044 0.5866 0.3301 0.5693 0.7518 0.4166 0.5041 0.6162 0.4916 0.4407 1.1854 1.5007 1.2315 1.5169 1.6734 1.4446 1.1025 1.4003 0.5708 0.6226 1.7019 0.9103 1.5109 0.9206 1.6187 0.8558 1.9921 0.5258 2.2358 0.6955 1.1446 1.0793 0.7419 0.8387 1.7804 2.2234 0.9129 0.7804 0.7797 1.6910 0.7965 0.7677 3.7141 3.7025 0.8986 2.0135 1.3590 0.9854 1.8788 1.0738 1.1471 1.2917 1.6205 1.4305 0.9195 1.5894 1.2773 0.9807 2.8459 1.8141 3.7196 2.2841 1.2887 2.5154 2.0102 1.4861 1.8902 1.5069 3.3011 1.7589 1.5197 1.5334 2.3022 3.3622 1.3391 1.3696 2.9832 1.3889 1.5299 2.9831 3.2176 9.0539 9.2346 9.2184 10.0666 12.3659 20.8512 41.6626 5.5571 5.6316 6.1570 6.1728 6.1043 6.2229 6.4028 6.4329 6.4254 6.4660 6.4801 6.4971 6.5444 6.5393 6.5959 6.6095 6.6199 6.6360 6.6183 0.6415 0.6157 0.5766 0.1244 0.6369 1.0854 1.6771 0.1683 3.2039 4.8321 7.1881 1.6617 1.2628 2.8062 0.7958 3.0571 4.1345 3.6758 2.1444 2.1134 2.9821 6.6731 8.8053 2.2836 4.9986 1.6452 7.4734 8.9701 3.2506 14.9031 4.5987 15.8023 10.2865 5.5351 9.3386 0.5632 24.0575 10.3454 1.5624 1.5012 1.1725 0.6716 32.2099 2.9274 0.1879 15.6127 79.8652 54.8378 1.6675 21.3916 136.8061 115.2739 129.2335 40.1060 91.3869 1.3282 4.9739 23.7974 49.8308 116.9095 6.3620 13.0926 87.3207 72.5058 20.9973 9.9478 0.1115 32.8135 0.6640 0.4861 2.3534 3.1011 54.9083 106.2984 8.5262 26.6803 526.0204 29.3853 3.7913 129.5378 171.9487 20.2186 7.8129 33.2002 126.7335 6.3010 276.9963 32.1136 524.6846 35.5051 42.1374 4.5865 17.6104 9.2854 8.6378 1.7083 11.5567 116.6403 10.6349 19.3907 117.7822 68.4881 1.1832 9.3030 27.7247 23.3490 0.5126 210.6539 29.6987 190.5117 17.1162 27.3534 4.5860 27.6764 408.3472 25.4672 38.5704 46.5819 14.8195 57.6494 13.6420 36.9628 9.9917 1.7269 0.5567 4.2776 11.4067 1.2066 24.2807 5.5318 8.3614 5.0157 1.1425 2.0079 28.0237 -0.14 -0.18 0.35 -0.10 0.09 -0.12 0.07 0.00 -0.04 0.08 -0.00 -0.04 0.03 0.00 0.07 0.09 0.00 -0.01 -0.05 -0.01 -0.12 -0.01 0.07 -0.16 0.04 0.01 -0.08 -0.13 -0.06 -0.11 -0.07 -0.03 -0.11 -0.03 0.12 -0.21 0.06 0.00 -0.05 -0.08 0.02 -0.02 0.08 0.00 -0.02 0.07 0.00 0.00 0.09 0.00 -0.02 0.06 0.00 0.03 0.07 0.01 -0.00 0.04 0.00 0.04 0.06 0.01 0.02 0.04 0.01 0.04 0.03 0.01 0.05 0.02 0.01 0.04 0.03 0.01 0.05 0.02 0.01 0.02 0.03 0.02 0.03 0.02 0.02 0.02 0.01 0.10 -0.17 0.08 0.01 -0.06 -0.14 -0.12 -0.07 -0.19 -0.04 -0.15 -0.12 -0.06 -0.11 -0.14 -0.02 -0.15 -0.08 -0.10 -0.06 -0.01 0.00 -0.11 -0.01 0.24 -0.43 0.10 -0.00 -0.02 0.06 -0.00 0.03 0.08 0.01 -0.02 0.06 0.02 0.01 0.03 0.01 0.05 0.01 0.01 0.04 0.04 0.01 0.06 0.01 0.02 0.01 0.03 0.02 0.03 0.02 0.02 0.01 -0.01 0.14 -0.04 -0.10 0.15 -0.13 -0.03 -0.05 0.04 -0.02 -0.05 0.04 0.07 0.03 -0.05 -0.15 -0.02 -0.03 -0.02 -0.13 0.05 -0.01 -0.05 0.05 0.01 -0.08 0.09 -0.05 -0.16 -0.01 0.01 -0.18 0.08 -0.05 0.01 -0.01 -0.01 -0.06 0.06 -0.05 0.09 -0.05 -0.06 -0.03 0.00 -0.02 -0.00 -0.04 -0.11 -0.03 -0.02 0.00 0.00 -0.03 -0.00 0.02 -0.07 0.04 0.03 -0.05 0.04 0.05 -0.10 0.06 0.05 -0.09 0.08 0.01 0.02 0.10 0.01 0.05 0.09 -0.03 0.07 0.12 -0.03 0.12 0.12 -0.06 0.14 0.13 -0.06 0.17 0.00 -0.03 0.08 0.04 -0.08 0.13 -0.05 -0.21 0.00 -0.07 -0.17 -0.04 -0.06 -0.13 -0.03 -0.01 -0.19 0.05 0.02 -0.23 0.09 0.04 -0.15 0.12 -0.07 -0.02 -0.02 -0.07 -0.04 0.01 -0.01 -0.02 0.00 -0.02 0.02 -0.08 0.05 0.07 -0.13 0.09 0.07 -0.11 0.09 0.03 0.01 0.08 -0.03 0.05 0.14 -0.03 0.15 0.13 -0.09 0.18 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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:3.6496,-4.4177,.5024;4.4037,-1.942,1.8755;-2.1492,-1.5634,.5713;-.2115,-.4792,.9953;-1.9625,4.0098,-.1355;-4.9225,-1.8433,2.3865;.5874,-1.867,-1.7384;1.2316,-2.676,-.634;-.268,-2.3317,-.5533;.9169,-.3981,-1.9155;.3272,-2.5891,-3.0465;2.218,-2.0939,.2894;-.8065,-1.361,.4154;3.2638,-2.7364,.8053;-2.8565,-.5861,1.3866;-3.2384,.622,.5548;-4.0121,-1.2999,1.9368;-2.4392,1.7611,.6435;-4.3092,.5734,-.3417;-2.7034,2.8443,-.192;-4.575,1.6763,-1.1499;-3.7712,2.8128,-1.0855;-.5951,3.9416,.1111;.2196,3.0154,-.5386;-.0604,4.8833,.9848;1.5909,3.0304,-.2929;1.3153,4.8946,1.2141;2.144,3.9677,.5813;1.3937,-3.7193,-.8759;-.9424,-3.1526,-.76;.1102,.0961,-2.4649;1.8343,-.2992,-2.5037;1.0553,.1313,-.976;1.2103,-2.5267,-3.6905;-.5118,-2.1273,-3.5766;.093,-3.6449,-2.8902;2.1017,-1.0583,.5788;-2.2208,-.2886,2.2233;-1.6092,1.7936,1.3365;-4.9287,-.3137,-.4089;-5.4075,1.6494,-1.8436;-3.9581,3.6726,-1.7181;-.2138,2.2908,-1.216;-.721,5.5902,1.4731;2.2271,2.3082,-.792;1.7359,5.6264,1.895;3.212,3.9748,.7674; 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:3.6496,-4.4177,.5024;4.4037,-1.942,1.8755;-2.1492,-1.5634,.5713;-.2115,-.4792,.9953;-1.9625,4.0098,-.1355;-4.9225,-1.8433,2.3865;.5874,-1.867,-1.7384;1.2316,-2.676,-.634;-.268,-2.3317,-.5533;.9169,-.3981,-1.9155;.3272,-2.5891,-3.0465;2.218,-2.0939,.2894;-.8065,-1.361,.4154;3.2638,-2.7364,.8053;-2.8565,-.5861,1.3866;-3.2384,.622,.5548;-4.0121,-1.2999,1.9368;-2.4392,1.7611,.6435;-4.3092,.5734,-.3417;-2.7034,2.8443,-.192;-4.575,1.6763,-1.1499;-3.7712,2.8128,-1.0855;-.5951,3.9416,.1111;.2196,3.0154,-.5386;-.0604,4.8833,.9848;1.5909,3.0304,-.2929;1.3153,4.8946,1.2141;2.144,3.9677,.5813;1.3937,-3.7193,-.8759;-.9424,-3.1526,-.76;.1102,.0961,-2.4649;1.8343,-.2992,-2.5037;1.0553,.1313,-.976;1.2103,-2.5267,-3.6905;-.5118,-2.1273,-3.5766;.093,-3.6449,-2.8902;2.1017,-1.0583,.5788;-2.2208,-.2886,2.2233;-1.6092,1.7936,1.3365;-4.9287,-.3137,-.4089;-5.4075,1.6494,-1.8436;-3.9581,3.6726,-1.7181;-.2138,2.2908,-1.216;-.721,5.5902,1.4731;2.2271,2.3082,-.792;1.7359,5.6264,1.895;3.212,3.9748,.7674; 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 CONF134 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 2808.8588710946 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 -0.0550780045 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929677 0.000000 6.463597 6.692134 0.000000 5.537399 4.920837 2.260500 0.000000 10.145253 8.944094 5.621026 4.949379 0.000000 9.146498 9.340660 3.326306 5.097969 7.027174 0.000000 4.572148 5.256442 3.593901 3.168158 6.603700 6.882922 0.000000 3.189316 4.110765 3.757692 3.092355 7.426385 6.905734 1.513044 0.000000 4.562205 5.279724 2.322444 2.415089 6.577308 5.526735 1.533736 1.540734 0.000000 5.428749 5.377121 4.116184 3.122875 5.557812 7.395521 1.515759 2.632525 2.645448 0.000000 5.193928 6.423577 4.502516 4.590973 7.567178 7.591599 1.516584 2.577914 2.576156 2.535164 0.000000 2.737678 2.704824 4.408296 3.001298 7.410320 7.446232 2.611987 1.471196 2.635668 3.070907 3.866321 0.000000 5.404486 5.442033 1.366797 1.211474 5.521345 4.589015 2.614978 2.642796 1.473299 3.054536 3.844217 3.114579 0.000000 1.751371 1.753783 5.543573 4.148338 8.585522 8.385266 3.793359 2.490989 3.805672 4.287036 4.845777 1.331418 4.314084 0.000000 7.602191 7.401892 1.456147 2.675927 4.923256 2.616975 4.823653 5.016308 3.675711 5.017759 5.813822 5.406283 2.397144 6.513073 0.000000 8.535007 8.168230 2.441866 3.250968 3.685403 3.502662 5.107948 5.680750 4.333060 4.940601 5.999479 6.100718 3.140962 7.322591 1.515624 0.000000 8.395216 8.440411 2.324727 4.000512 6.057117 1.151669 5.914760 5.999873 4.613356 6.320444 6.732336 6.492881 3.548802 7.502116 1.465456 2.490400 0.000000 8.675856 7.877513 3.337906 3.178854 2.427158 4.711280 5.291202 5.898645 4.785072 4.740636 6.339748 6.056012 3.530525 7.264799 2.497071 1.394338 3.676430 0.000000 9.432180 9.335796 3.172557 4.436917 4.166359 3.695926 5.646490 6.429929 4.981493 5.543640 6.229978 7.079296 4.072286 8.343875 2.538072 1.397374 2.964702 2.424478 0.000000 9.673622 8.814374 4.507530 4.320262 1.382237 5.791955 5.951209 6.793579 5.731689 5.156507 6.844965 6.988359 4.653066 8.230780 3.779271 2.404737 4.839326 1.393299 2.785318 0.000000 10.368808 10.142115 4.398084 5.318665 3.646856 5.001450 6.289075 7.275011 5.913601 5.920333 6.769234 7.901343 5.086929 9.205551 3.808621 2.409182 4.324667 2.790206 1.392923 2.405156 0.000000 10.481902 9.909809 4.952516 5.276203 2.367845 5.921114 6.428422 7.440355 6.246732 5.742551 7.058524 7.863623 5.335010 9.157516 4.301207 2.788232 5.109498 2.422777 2.420248 1.392670 1.393528 0.000000 9.383385 7.919421 5.738681 4.524656 1.391161 7.574219 6.209564 6.905373 6.316832 5.022548 7.312330 6.661254 5.315469 7.743924 5.219262 4.266621 6.517849 2.904980 5.034307 2.395996 4.749891 3.576815 0.000000 8.252197 6.921686 5.273425 3.840708 2.431733 7.655368 5.041061 5.781415 5.369278 3.746158 6.140885 5.548318 4.595152 6.644996 5.112714 4.345384 6.531232 3.168629 5.149003 2.948461 5.015538 4.033225 1.394205 0.000000 10.025234 8.204034 6.789316 5.364692 2.374009 8.417373 7.307674 7.837894 7.380035 6.104090 8.499257 7.372661 6.314409 8.315196 6.155802 5.333276 7.399621 3.940000 6.195731 3.539447 5.934926 4.726819 1.391408 2.426592 0.000000 7.768249 6.110590 5.986559 4.150412 3.689229 8.564832 5.203985 5.727907 5.681180 3.852546 6.384188 5.195344 5.053077 6.104220 5.973213 5.462739 7.424050 4.327765 6.391390 4.299439 6.370734 5.424680 2.402437 1.393134 2.791442 0.000000 9.626760 7.530927 7.356819 5.590846 3.653532 9.256576 7.413964 7.793371 7.605930 6.161675 8.668011 7.107006 6.653749 7.886464 6.889982 6.279076 8.202161 4.923522 7.261435 4.725543 7.116314 5.957723 2.403015 2.793594 1.394733 2.412917 0.000000 8.519816 6.457980 7.001782 5.049247 4.168790 9.325303 6.468952 6.815247 6.840098 5.176851 7.710512 6.069067 6.093218 6.800652 6.811037 6.337578 8.214738 5.087095 7.349579 5.035549 7.307006 6.253086 2.779246 2.421599 2.420842 1.395897 1.395143 0.000000 2.734383 4.448514 4.392502 4.071343 8.458830 7.352299 2.196599 1.083185 2.188770 3.512616 2.669485 2.163179 3.474197 2.699989 5.744597 6.507685 6.556430 6.858114 7.157858 7.767501 8.050670 8.329971 7.976115 6.844550 8.920833 6.777752 8.864195 7.859765 0.000000 4.927588 6.082129 2.398759 3.280540 7.261632 5.239789 2.224997 2.229219 1.082348 3.518450 2.675361 3.494309 2.147088 4.507291 3.854724 4.609532 4.486414 5.324866 5.039144 6.275848 6.055286 6.610164 7.155907 6.280399 8.270316 6.698206 8.587920 7.875491 2.406643 0.000000 6.458069 6.436374 4.132536 3.522404 5.003979 7.254373 2.146927 3.506341 3.113165 1.093954 2.755991 4.101860 3.355546 5.353741 4.909335 4.539712 6.190131 4.351318 4.926146 4.542568 5.116466 4.934464 4.681979 3.499221 5.903097 3.939559 6.165470 5.329568 4.327770 3.816960 0.000000 5.412349 5.336434 5.188689 4.057152 6.212276 8.482500 2.144391 3.083546 3.514976 1.094311 2.794568 3.342101 4.077062 4.351172 6.100912 5.994674 7.409456 5.693207 6.571018 5.984663 6.842203 6.566446 5.542871 4.177921 6.528217 4.004165 6.408361 5.274368 3.813255 4.346598 1.769277 0.000000 5.441459 4.862255 3.941496 2.421497 4.985671 7.137210 2.189373 2.833546 2.827767 1.087212 3.495305 2.811549 2.762125 4.034151 4.625943 4.584821 6.017598 4.182181 5.419916 4.701349 5.841074 5.522478 4.292313 3.034393 5.260339 3.026314 5.249155 4.281147 3.866733 3.849898 1.763841 1.768013 0.000000 5.206441 6.443633 5.511565 5.307550 8.088939 8.660744 2.152632 3.060292 3.473608 2.787027 1.094815 4.128297 4.720708 4.947072 6.788428 6.908561 7.774663 7.105440 7.161665 7.510226 7.588823 7.753179 7.716856 6.452119 8.853277 6.524569 8.896166 7.829192 3.062390 3.689757 3.096966 2.599919 3.802256 0.000000 6.261153 7.343201 4.494930 4.869148 7.184084 7.422514 2.157568 3.464085 3.040077 2.791186 1.094640 4.732807 4.075602 5.816172 5.701523 5.662343 6.582917 6.053437 5.672606 6.401223 6.071804 6.421423 7.101982 6.017637 8.376115 6.465826 8.694687 7.841599 3.668689 3.028239 2.562547 3.161940 3.784236 1.771487 0.000000 4.975557 6.647824 4.619769 5.021066 8.391036 7.499666 2.175319 2.706605 2.704857 3.488636 1.092754 4.126863 4.117367 4.953370 6.028936 6.416656 6.756578 6.937158 6.608220 7.563744 7.289422 7.739004 8.187589 7.064388 9.368556 7.317796 9.553184 8.614480 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6.656101 5.413367 4.504280 5.566380 3.900077 7.203122 6.380964 7.095069 4.741077 2.344326 0.000000 9.553017 9.744857 3.201227 4.924458 5.250337 3.186498 5.882817 6.601495 5.080822 6.037150 6.305407 7.398041 4.332224 8.629016 2.755321 2.158958 2.704642 3.407302 1.084092 3.869370 2.152777 3.401884 6.095733 6.132277 7.256130 7.328105 8.291448 8.326650 7.196384 4.906384 5.457644 7.080027 6.027246 7.304341 5.729964 6.517025 7.138329 3.776474 4.301847 0.000000 11.150987 11.090033 5.173992 6.291903 4.511920 5.507045 6.950898 8.015581 6.627836 6.647925 7.231743 8.758410 5.944243 10.071893 4.683901 3.393039 4.993700 3.874142 2.149318 3.386425 1.083953 2.146125 5.677539 5.935797 6.859260 7.299934 8.067050 8.263136 8.718657 6.646057 5.765780 7.528426 6.695161 8.040270 6.421432 7.705925 8.341892 5.518199 4.955883 2.478182 0.000000 11.325184 10.693736 5.994080 6.215801 2.569159 6.942803 7.165799 8.271164 7.143146 6.354077 7.703003 8.684808 6.310332 9.979866 5.384104 3.871703 6.171456 3.396756 3.409175 2.142238 2.165291 1.083637 3.837695 4.390475 4.895201 5.764889 6.156258 6.527562 9.164612 7.522973 5.468085 7.067129 6.182653 8.308618 6.997847 8.445795 8.023528 5.851789 4.286974 4.306578 2.491985 0.000000 7.929872 6.985353 4.668612 3.544436 2.679683 7.227817 4.266421 5.205496 4.670114 2.999661 5.239901 5.235049 4.043319 6.438346 4.694101 3.881968 6.104185 2.948065 4.526190 2.748283 4.404854 3.597904 2.152122 1.082425 3.404097 2.157729 3.875987 3.406023 6.230666 5.510900 2.545876 3.544162 2.516290 5.599938 5.018126 6.174980 4.449612 4.744541 2.951241 5.446610 5.270706 4.022576 0.000000 10.963644 9.119091 7.350296 6.109453 2.574107 8.587368 8.224037 8.751081 8.189435 7.072782 9.403425 8.311653 7.031633 9.255064 6.535550 5.644761 7.649770 4.278105 6.429315 3.773838 6.086961 4.854185 2.142092 3.400186 1.083743 3.874986 2.167367 3.411161 9.831349 9.026148 6.810507 7.551741 6.241199 9.811990 9.225118 10.246344 7.277972 6.113225 3.901469 7.490099 6.963680 4.933433 4.286484 0.000000 6.995457 5.469677 6.000060 4.112335 4.569441 8.857487 4.584387 5.085101 5.273648 3.209843 5.716238 4.533026 4.911581 5.392055 6.242352 5.876211 7.706669 4.912715 6.777582 4.995723 6.840819 6.026670 3.383563 2.143435 3.875693 1.084264 3.397888 2.155633 6.085428 6.314079 3.488988 3.143643 2.479096 5.728081 5.910148 6.663061 3.637019 5.968224 4.417340 7.630645 7.734826 6.401232 2.477502 4.959187 0.000000 10.319125 8.024797 8.278880 6.471517 4.518226 10.018575 8.406628 8.693628 8.563903 7.175310 9.689986 7.900188 7.581286 8.570748 7.742300 7.182218 9.000796 5.825664 8.190154 5.639397 8.043765 6.864951 3.384426 3.878008 2.146488 3.398052 1.084424 2.154914 9.753792 9.554730 7.227399 7.380401 6.237137 9.896769 9.752490 10.561920 6.822787 7.123885 5.117809 9.220040 8.990103 7.020899 4.960387 2.493180 4.297871 0.000000 8.408103 6.136545 7.710613 5.622389 5.252781 10.131233 6.877111 7.079508 7.323041 5.620342 8.121107 6.168182 6.689025 6.711564 7.616567 7.272883 9.020945 6.070579 8.328730 6.098351 8.342459 7.317658 3.863353 3.402988 3.403082 2.155029 2.154740 1.084112 8.075059 8.390032 5.925629 5.555643 4.739583 8.133213 8.365041 9.009259 5.157566 7.057723 5.322173 9.276071 9.301638 7.594628 4.301798 4.309955 2.485849 2.485510 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:5.8225,-.4356,.1612;4.6523,1.9241,1.4437;-.2919,-2.4957,.5466;.3266,-.3401,.8305;-4.1194,1.5407,-.2615;-1.9957,-4.5456,2.5363;1.782,-.9121,-1.9248;2.8451,-.9694,-.8498;1.5442,-1.7773,-.6809;.9717,.3496,-2.1462;2.065,-1.6794,-3.202;3.1619,.1888,.0004;.5095,-1.4155,.3035;4.3722,.4994,.4601;-1.4556,-2.2566,1.3885;-2.6062,-1.7171,.5626;-1.7505,-3.545,2.0216;-2.8426,-.3431,.5824;-3.3585,-2.5556,-.2642;-3.8219,.1909,-.2525;-4.352,-2.0073,-1.072;-4.5842,-.6333,-1.0767;-3.0961,2.4692,-.1;-1.8871,2.3512,-.7843;-3.3544,3.561,.7229;-.92,3.3413,-.6253;-2.382,4.5507,.8654;-1.1621,4.443,.1971;3.6887,-1.6071,-1.0843;1.6402,-2.8448,-.8315;.0341,.1006,-2.652;1.5313,1.0329,-2.7922;.7265,.8742,-1.226;2.6243,-1.0493,-3.9011;1.1282,-1.9731,-3.686;2.6503,-2.5829,-3.0141;2.3577,.856,.2794;-1.1887,-1.5517,2.1788;-2.2559,.3032,1.2214;-3.1722,-3.6234,-.2778;-4.9444,-2.6514,-1.7116;-5.3443,-.1917,-1.7103;-1.7041,1.4954,-1.4213;-4.3048,3.6233,1.24;.0237,3.2504,-1.1514;-2.5791,5.4028,1.5065;-.4058,5.2106,.3158; 0.1842695 0.1002509 0.0775410 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= 1.30D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.67D-07 NBFU= 744 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= 757 757 757 757 757 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96748254422 -2050.96748254 1 2.043976523514e+03 -1.043583845487e+04 3.532090100727e+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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0.28804 0.29200 0.29329 0.29735 0.29819 0.30095 0.30291 0.30552 0.31323 0.31464 0.31705 0.31920 0.32218 0.32546 0.32824 0.32967 0.33510 0.33905 0.34357 0.34448 0.34625 0.35039 0.35368 0.35976 0.36256 0.36775 0.37212 0.37597 0.38096 0.38408 0.39014 0.39126 0.39365 0.40024 0.40575 0.40903 0.41877 0.42270 0.42862 0.43175 0.44450 0.44537 0.45031 0.45403 0.46057 0.46440 0.47100 0.47380 0.47969 0.48605 0.49163 0.49518 0.49941 0.50543 0.51741 0.52604 0.53182 0.53481 0.54232 0.54478 0.55085 0.55193 0.55889 0.56443 0.56744 0.57469 0.57610 0.57835 0.58623 0.58761 0.59334 0.59666 0.60246 0.60365 0.60785 0.62301 0.62557 0.62737 0.63722 0.63969 0.64201 0.64844 0.64949 0.65291 0.65689 0.66109 0.67155 0.67657 0.67786 0.68096 0.68514 0.68854 0.69053 0.69478 0.69951 0.70074 0.70423 0.70774 0.70871 0.71625 0.71927 0.72248 0.72304 0.73128 0.73494 0.73775 0.73892 0.74207 0.74854 0.75004 0.75800 0.76081 0.76537 0.76567 0.77773 0.77896 0.78106 0.78337 0.79127 0.79759 0.80061 0.80352 0.81111 0.81381 0.82119 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1.71725 1.72274 1.72816 1.73122 1.73409 1.74784 1.75308 1.75713 1.76597 1.77154 1.77862 1.78942 1.79797 1.80594 1.81423 1.82313 1.82759 1.83290 1.83723 1.85000 1.85750 1.88017 1.89043 1.89629 1.89674 1.90731 1.91876 1.92633 1.92729 1.93177 1.93432 1.93895 1.95257 1.95926 1.96679 1.97547 1.97962 1.98595 1.98996 2.00013 2.01041 2.01377 2.01659 2.02534 2.03045 2.03400 2.04756 2.05677 2.05949 2.06741 2.08432 2.08589 2.09430 2.09985 2.10566 2.10935 2.12914 2.13676 2.15234 2.17373 2.18380 2.18866 2.19522 2.21711 2.21820 2.24267 2.24923 2.25044 2.26963 2.27762 2.28683 2.29314 2.32131 2.34054 2.34136 2.35126 2.35334 2.35640 2.38828 2.39277 2.40562 2.41052 2.41840 2.42256 2.44625 2.45315 2.45789 2.48062 2.49526 2.50087 2.51174 2.51814 2.52786 2.53203 2.54294 2.56089 2.57508 2.57611 2.58683 2.61339 2.62700 2.63462 2.64709 2.65342 2.65640 2.66495 2.67612 2.68862 2.69326 2.70385 2.70761 2.72166 2.72664 2.72994 2.73778 2.74088 2.74935 2.75594 2.75959 2.76590 2.77327 2.77699 2.77983 2.78538 2.79432 2.80043 2.81003 2.82081 2.82603 2.83716 2.84297 2.85364 2.86088 2.86634 2.87724 2.88465 2.88633 2.89372 2.90356 2.90823 2.92308 2.93149 2.93524 2.94182 2.95173 2.95956 2.97099 2.97621 2.97863 2.98808 2.99951 3.03113 3.04401 3.04704 3.06858 3.07692 3.09576 3.10107 3.10843 3.12070 3.13010 3.14716 3.15737 3.17557 3.17758 3.18563 3.20570 3.21189 3.22566 3.23150 3.26321 3.28237 3.32214 3.34149 3.34829 3.36298 3.37037 3.37950 3.39215 3.40416 3.43733 3.45266 3.52525 3.53522 3.54783 3.57013 3.60950 3.61861 3.62254 3.64764 3.68271 3.68668 3.70119 3.72676 3.79680 3.82332 3.83275 3.84872 3.86241 3.88935 3.98669 3.99527 4.00586 4.01703 4.02727 4.03654 4.07636 4.10543 4.13675 4.13743 4.15768 4.16261 4.17463 4.18824 4.24788 4.31810 4.34499 4.54988 4.56098 4.60654 4.84298 4.84889 5.10480 5.14944 5.16967 5.31314 5.39468 5.44031 5.64716 5.87736 5.92797 9.75444 9.77919 23.50971 23.59969 23.62355 23.76763 23.79937 23.86230 23.88450 23.94395 23.94953 23.95823 23.96853 23.98928 24.00103 24.01661 24.06955 24.07529 24.08917 24.10012 24.18066 24.18423 24.19478 24.34302 25.80152 25.85226 25.94437 26.05497 26.43661 26.54006 35.87159 49.91857 49.98336 50.02767 215.74606 215.77102 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 0.440896 0.521459 0.168807 -0.265951 -0.002708 -0.333860 0.200158 -0.102939 -0.332435 -0.713693 -0.223492 0.002118 -0.382950 -1.120271 0.020186 1.301080 -0.314854 0.858415 -0.573497 -1.085068 -0.458145 -0.184140 -0.804570 0.777450 -0.132692 -0.088991 -0.198124 -0.355124 0.189885 0.206999 0.169738 0.174621 0.140351 0.165465 0.173070 0.156975 0.218921 0.262088 0.183293 0.169688 0.169303 0.166681 0.178276 0.161549 0.171642 0.164507 0.159884 -0.00000 -0.3031 1.7148 -5.4461 5.7177 -192.0631 -192.9661 -177.9228 -10.4266 -2.1812 22.2100 -4.4124 -5.3155 9.7279 -10.4266 -2.1812 22.2100 -52.6562 169.1912 -27.7363 65.4539 -35.4952 -56.4318 21.7466 34.4170 -64.2498 -56.3393 -11480.1100 -6256.5672 -1969.9519 -89.6324 79.5366 -302.0981 658.6311 59.5976 160.5228 -2833.9121 -2141.8187 -1497.8485 228.0605 110.7554 -96.9079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Alphacypermethrin CONF134 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9674825 RMSD=4.689e-09 Dipole=0.5250407,0.5967152,-2.1044137 Quadrupole=-12.6072364,3.7163151,8.8909214,-1.322905,9.2373216,12.718228 PG=C01 [X(C22H19Cl2N1O3)] 0 3.6496241157 -4.4176844409 0.5024094029 0 4.4036588074 -1.942010386 1.8755356507 0 -2.1492253931 -1.5634445811 0.5712905348 0 -0.2115397918 -0.4792443874 0.9952525574 0 -1.9625072055 4.0098440503 -0.1354771468 0 -4.9224923873 -1.8432998373 2.3864993367 0 0.5874063618 -1.8670019144 -1.7384338135 0 1.2315796278 -2.6760003408 -0.6339593428 0 -0.2680216027 -2.3316983435 -0.5532565523 0 0.9168509171 -0.3981116194 -1.9155031289 0 0.3271886293 -2.589068528 -3.0464606726 0 2.2179508762 -2.0939290014 0.2894485894 0 -0.8065309768 -1.3609573151 0.4153923089 0 3.263773278 -2.7364184856 0.8053332984 0 -2.8565330561 -0.586058657 1.3866411249 0 -3.2384411232 0.6219729184 0.5548226715 0 -4.0120694178 -1.2999084845 1.9368369651 0 -2.439193338 1.7610584023 0.6435166121 0 -4.3091768264 0.5734004707 -0.3417368877 0 -2.7033642705 2.8442908917 -0.192008304 0 -4.5750359682 1.6763370002 -1.1498733264 0 -3.7711971976 2.8128293695 -1.0854692324 0 -0.5950766569 3.9415807739 0.1111036673 0 0.2196488746 3.0153671204 -0.5386322624 0 -0.0603895394 4.8833079604 0.9847594895 0 1.5908580629 3.0304457208 -0.2929072586 0 1.3153101553 4.8946171565 1.2141114989 0 2.1439866966 3.967666117 0.5812758703 0 1.3936531517 -3.7193072235 -0.8758929526 0 -0.9424440934 -3.152611263 -0.7599766432 0 0.1102390873 0.0961168404 -2.464913066 0 1.8343487906 -0.2992103567 -2.5036632067 0 1.0553070828 0.1312917975 -0.9760399074 0 1.2103065188 -2.5266515171 -3.6905308298 0 -0.5118268914 -2.1273355493 -3.5766427458 0 0.0930422791 -3.6449409079 -2.8901941292 0 2.1016861774 -1.058267538 0.5787858636 0 -2.2207987913 -0.2885626257 2.2233415272 0 -1.6091981869 1.7935783241 1.3364938184 0 -4.9286705345 -0.313715893 -0.4088728888 0 -5.4075079675 1.6493779522 -1.8435726166 0 -3.95806317 3.6725795908 -1.7180661842 0 -0.2137565177 2.290830327 -1.2160162578 0 -0.7210246297 5.5901502137 1.473056249 0 2.2271345729 2.3081885278 -0.7920314065 0 1.7359241705 5.6263570658 1.8950045257 0 3.2119795554 3.9748387093 0.7673926235 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:3.6496,-4.4177,.5024;4.4037,-1.942,1.8755;-2.1492,-1.5634,.5713;-.2115,-.4792,.9953;-1.9625,4.0098,-.1355;-4.9225,-1.8433,2.3865;.5874,-1.867,-1.7384;1.2316,-2.676,-.634;-.268,-2.3317,-.5533;.9169,-.3981,-1.9155;.3272,-2.5891,-3.0465;2.218,-2.0939,.2894;-.8065,-1.361,.4154;3.2638,-2.7364,.8053;-2.8565,-.5861,1.3866;-3.2384,.622,.5548;-4.0121,-1.2999,1.9368;-2.4392,1.7611,.6435;-4.3092,.5734,-.3417;-2.7034,2.8443,-.192;-4.575,1.6763,-1.1499;-3.7712,2.8128,-1.0855;-.5951,3.9416,.1111;.2196,3.0154,-.5386;-.0604,4.8833,.9848;1.5909,3.0304,-.2929;1.3153,4.8946,1.2141;2.144,3.9677,.5813;1.3937,-3.7193,-.8759;-.9424,-3.1526,-.76;.1102,.0961,-2.4649;1.8343,-.2992,-2.5037;1.0553,.1313,-.976;1.2103,-2.5267,-3.6905;-.5118,-2.1273,-3.5766;.093,-3.6449,-2.8902;2.1017,-1.0583,.5788;-2.2208,-.2886,2.2233;-1.6092,1.7936,1.3365;-4.9287,-.3137,-.4089;-5.4075,1.6494,-1.8436;-3.9581,3.6726,-1.7181;-.2138,2.2908,-1.216;-.721,5.5902,1.4731;2.2271,2.3082,-.792;1.7359,5.6264,1.895;3.212,3.9748,.7674; 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 CONF134 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 2808.8588710946 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 -0.0550780045 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929677 0.000000 6.463597 6.692134 0.000000 5.537399 4.920837 2.260500 0.000000 10.145253 8.944094 5.621026 4.949379 0.000000 9.146498 9.340660 3.326306 5.097969 7.027174 0.000000 4.572148 5.256442 3.593901 3.168158 6.603700 6.882922 0.000000 3.189316 4.110765 3.757692 3.092355 7.426385 6.905734 1.513044 0.000000 4.562205 5.279724 2.322444 2.415089 6.577308 5.526735 1.533736 1.540734 0.000000 5.428749 5.377121 4.116184 3.122875 5.557812 7.395521 1.515759 2.632525 2.645448 0.000000 5.193928 6.423577 4.502516 4.590973 7.567178 7.591599 1.516584 2.577914 2.576156 2.535164 0.000000 2.737678 2.704824 4.408296 3.001298 7.410320 7.446232 2.611987 1.471196 2.635668 3.070907 3.866321 0.000000 5.404486 5.442033 1.366797 1.211474 5.521345 4.589015 2.614978 2.642796 1.473299 3.054536 3.844217 3.114579 0.000000 1.751371 1.753783 5.543573 4.148338 8.585522 8.385266 3.793359 2.490989 3.805672 4.287036 4.845777 1.331418 4.314084 0.000000 7.602191 7.401892 1.456147 2.675927 4.923256 2.616975 4.823653 5.016308 3.675711 5.017759 5.813822 5.406283 2.397144 6.513073 0.000000 8.535007 8.168230 2.441866 3.250968 3.685403 3.502662 5.107948 5.680750 4.333060 4.940601 5.999479 6.100718 3.140962 7.322591 1.515624 0.000000 8.395216 8.440411 2.324727 4.000512 6.057117 1.151669 5.914760 5.999873 4.613356 6.320444 6.732336 6.492881 3.548802 7.502116 1.465456 2.490400 0.000000 8.675856 7.877513 3.337906 3.178854 2.427158 4.711280 5.291202 5.898645 4.785072 4.740636 6.339748 6.056012 3.530525 7.264799 2.497071 1.394338 3.676430 0.000000 9.432180 9.335796 3.172557 4.436917 4.166359 3.695926 5.646490 6.429929 4.981493 5.543640 6.229978 7.079296 4.072286 8.343875 2.538072 1.397374 2.964702 2.424478 0.000000 9.673622 8.814374 4.507530 4.320262 1.382237 5.791955 5.951209 6.793579 5.731689 5.156507 6.844965 6.988359 4.653066 8.230780 3.779271 2.404737 4.839326 1.393299 2.785318 0.000000 10.368808 10.142115 4.398084 5.318665 3.646856 5.001450 6.289075 7.275011 5.913601 5.920333 6.769234 7.901343 5.086929 9.205551 3.808621 2.409182 4.324667 2.790206 1.392923 2.405156 0.000000 10.481902 9.909809 4.952516 5.276203 2.367845 5.921114 6.428422 7.440355 6.246732 5.742551 7.058524 7.863623 5.335010 9.157516 4.301207 2.788232 5.109498 2.422777 2.420248 1.392670 1.393528 0.000000 9.383385 7.919421 5.738681 4.524656 1.391161 7.574219 6.209564 6.905373 6.316832 5.022548 7.312330 6.661254 5.315469 7.743924 5.219262 4.266621 6.517849 2.904980 5.034307 2.395996 4.749891 3.576815 0.000000 8.252197 6.921686 5.273425 3.840708 2.431733 7.655368 5.041061 5.781415 5.369278 3.746158 6.140885 5.548318 4.595152 6.644996 5.112714 4.345384 6.531232 3.168629 5.149003 2.948461 5.015538 4.033225 1.394205 0.000000 10.025234 8.204034 6.789316 5.364692 2.374009 8.417373 7.307674 7.837894 7.380035 6.104090 8.499257 7.372661 6.314409 8.315196 6.155802 5.333276 7.399621 3.940000 6.195731 3.539447 5.934926 4.726819 1.391408 2.426592 0.000000 7.768249 6.110590 5.986559 4.150412 3.689229 8.564832 5.203985 5.727907 5.681180 3.852546 6.384188 5.195344 5.053077 6.104220 5.973213 5.462739 7.424050 4.327765 6.391390 4.299439 6.370734 5.424680 2.402437 1.393134 2.791442 0.000000 9.626760 7.530927 7.356819 5.590846 3.653532 9.256576 7.413964 7.793371 7.605930 6.161675 8.668011 7.107006 6.653749 7.886464 6.889982 6.279076 8.202161 4.923522 7.261435 4.725543 7.116314 5.957723 2.403015 2.793594 1.394733 2.412917 0.000000 8.519816 6.457980 7.001782 5.049247 4.168790 9.325303 6.468952 6.815247 6.840098 5.176851 7.710512 6.069067 6.093218 6.800652 6.811037 6.337578 8.214738 5.087095 7.349579 5.035549 7.307006 6.253086 2.779246 2.421599 2.420842 1.395897 1.395143 0.000000 2.734383 4.448514 4.392502 4.071343 8.458830 7.352299 2.196599 1.083185 2.188770 3.512616 2.669485 2.163179 3.474197 2.699989 5.744597 6.507685 6.556430 6.858114 7.157858 7.767501 8.050670 8.329971 7.976115 6.844550 8.920833 6.777752 8.864195 7.859765 0.000000 4.927588 6.082129 2.398759 3.280540 7.261632 5.239789 2.224997 2.229219 1.082348 3.518450 2.675361 3.494309 2.147088 4.507291 3.854724 4.609532 4.486414 5.324866 5.039144 6.275848 6.055286 6.610164 7.155907 6.280399 8.270316 6.698206 8.587920 7.875491 2.406643 0.000000 6.458069 6.436374 4.132536 3.522404 5.003979 7.254373 2.146927 3.506341 3.113165 1.093954 2.755991 4.101860 3.355546 5.353741 4.909335 4.539712 6.190131 4.351318 4.926146 4.542568 5.116466 4.934464 4.681979 3.499221 5.903097 3.939559 6.165470 5.329568 4.327770 3.816960 0.000000 5.412349 5.336434 5.188689 4.057152 6.212276 8.482500 2.144391 3.083546 3.514976 1.094311 2.794568 3.342101 4.077062 4.351172 6.100912 5.994674 7.409456 5.693207 6.571018 5.984663 6.842203 6.566446 5.542871 4.177921 6.528217 4.004165 6.408361 5.274368 3.813255 4.346598 1.769277 0.000000 5.441459 4.862255 3.941496 2.421497 4.985671 7.137210 2.189373 2.833546 2.827767 1.087212 3.495305 2.811549 2.762125 4.034151 4.625943 4.584821 6.017598 4.182181 5.419916 4.701349 5.841074 5.522478 4.292313 3.034393 5.260339 3.026314 5.249155 4.281147 3.866733 3.849898 1.763841 1.768013 0.000000 5.206441 6.443633 5.511565 5.307550 8.088939 8.660744 2.152632 3.060292 3.473608 2.787027 1.094815 4.128297 4.720708 4.947072 6.788428 6.908561 7.774663 7.105440 7.161665 7.510226 7.588823 7.753179 7.716856 6.452119 8.853277 6.524569 8.896166 7.829192 3.062390 3.689757 3.096966 2.599919 3.802256 0.000000 6.261153 7.343201 4.494930 4.869148 7.184084 7.422514 2.157568 3.464085 3.040077 2.791186 1.094640 4.732807 4.075602 5.816172 5.701523 5.662343 6.582917 6.053437 5.672606 6.401223 6.071804 6.421423 7.101982 6.017637 8.376115 6.465826 8.694687 7.841599 3.668689 3.028239 2.562547 3.161940 3.784236 1.771487 0.000000 4.975557 6.647824 4.619769 5.021066 8.391036 7.499666 2.175319 2.706605 2.704857 3.488636 1.092754 4.126863 4.117367 4.953370 6.028936 6.416656 6.756578 6.937158 6.608220 7.563744 7.289422 7.739004 8.187589 7.064388 9.368556 7.317796 9.553184 8.614480 2.398860 2.419183 3.765192 3.791499 4.341644 1.771832 1.772062 0.000000 3.699679 2.785972 4.280830 2.420687 6.535564 7.295422 2.883852 2.201112 2.918675 2.839211 4.316782 1.081586 2.928489 2.053767 5.045746 5.598280 6.267432 5.345313 6.678987 6.237996 7.419228 7.228132 5.699977 4.624412 6.335748 4.211694 6.038117 5.026112 3.114247 3.930050 3.816093 3.185770 2.219785 4.601932 5.024037 4.770676 0.000000 7.380591 6.836541 2.087994 2.362559 4.909892 3.121374 5.106187 5.077691 3.961974 5.194890 6.289307 5.167377 2.533548 6.171165 1.092122 2.156067 2.076910 2.597015 3.418176 3.985167 4.558711 4.792765 4.999863 4.949771 5.740183 5.645888 6.355153 6.313732 5.868520 4.328643 5.249900 6.228074 4.598390 7.194123 6.319928 6.539678 4.688378 0.000000 8.181118 7.099270 3.485221 2.689910 2.683908 5.030637 5.261188 5.650649 4.731577 4.664752 6.493649 5.554826 3.382868 6.674493 2.687198 2.153625 3.962810 1.081743 3.405169 2.153489 3.871945 3.402796 2.672815 2.890250 3.474040 3.798045 4.264290 4.402659 6.656101 5.413367 4.504280 5.566380 3.900077 7.203122 6.380964 7.095069 4.741077 2.344326 0.000000 9.553017 9.744857 3.201227 4.924458 5.250337 3.186498 5.882817 6.601495 5.080822 6.037150 6.305407 7.398041 4.332224 8.629016 2.755321 2.158958 2.704642 3.407302 1.084092 3.869370 2.152777 3.401884 6.095733 6.132277 7.256130 7.328105 8.291448 8.326650 7.196384 4.906384 5.457644 7.080027 6.027246 7.304341 5.729964 6.517025 7.138329 3.776474 4.301847 0.000000 11.150987 11.090033 5.173992 6.291903 4.511920 5.507045 6.950898 8.015581 6.627836 6.647925 7.231743 8.758410 5.944243 10.071893 4.683901 3.393039 4.993700 3.874142 2.149318 3.386425 1.083953 2.146125 5.677539 5.935797 6.859260 7.299934 8.067050 8.263136 8.718657 6.646057 5.765780 7.528426 6.695161 8.040270 6.421432 7.705925 8.341892 5.518199 4.955883 2.478182 0.000000 11.325184 10.693736 5.994080 6.215801 2.569159 6.942803 7.165799 8.271164 7.143146 6.354077 7.703003 8.684808 6.310332 9.979866 5.384104 3.871703 6.171456 3.396756 3.409175 2.142238 2.165291 1.083637 3.837695 4.390475 4.895201 5.764889 6.156258 6.527562 9.164612 7.522973 5.468085 7.067129 6.182653 8.308618 6.997847 8.445795 8.023528 5.851789 4.286974 4.306578 2.491985 0.000000 7.929872 6.985353 4.668612 3.544436 2.679683 7.227817 4.266421 5.205496 4.670114 2.999661 5.239901 5.235049 4.043319 6.438346 4.694101 3.881968 6.104185 2.948065 4.526190 2.748283 4.404854 3.597904 2.152122 1.082425 3.404097 2.157729 3.875987 3.406023 6.230666 5.510900 2.545876 3.544162 2.516290 5.599938 5.018126 6.174980 4.449612 4.744541 2.951241 5.446610 5.270706 4.022576 0.000000 10.963644 9.119091 7.350296 6.109453 2.574107 8.587368 8.224037 8.751081 8.189435 7.072782 9.403425 8.311653 7.031633 9.255064 6.535550 5.644761 7.649770 4.278105 6.429315 3.773838 6.086961 4.854185 2.142092 3.400186 1.083743 3.874986 2.167367 3.411161 9.831349 9.026148 6.810507 7.551741 6.241199 9.811990 9.225118 10.246344 7.277972 6.113225 3.901469 7.490099 6.963680 4.933433 4.286484 0.000000 6.995457 5.469677 6.000060 4.112335 4.569441 8.857487 4.584387 5.085101 5.273648 3.209843 5.716238 4.533026 4.911581 5.392055 6.242352 5.876211 7.706669 4.912715 6.777582 4.995723 6.840819 6.026670 3.383563 2.143435 3.875693 1.084264 3.397888 2.155633 6.085428 6.314079 3.488988 3.143643 2.479096 5.728081 5.910148 6.663061 3.637019 5.968224 4.417340 7.630645 7.734826 6.401232 2.477502 4.959187 0.000000 10.319125 8.024797 8.278880 6.471517 4.518226 10.018575 8.406628 8.693628 8.563903 7.175310 9.689986 7.900188 7.581286 8.570748 7.742300 7.182218 9.000796 5.825664 8.190154 5.639397 8.043765 6.864951 3.384426 3.878008 2.146488 3.398052 1.084424 2.154914 9.753792 9.554730 7.227399 7.380401 6.237137 9.896769 9.752490 10.561920 6.822787 7.123885 5.117809 9.220040 8.990103 7.020899 4.960387 2.493180 4.297871 0.000000 8.408103 6.136545 7.710613 5.622389 5.252781 10.131233 6.877111 7.079508 7.323041 5.620342 8.121107 6.168182 6.689025 6.711564 7.616567 7.272883 9.020945 6.070579 8.328730 6.098351 8.342459 7.317658 3.863353 3.402988 3.403082 2.155029 2.154740 1.084112 8.075059 8.390032 5.925629 5.555643 4.739583 8.133213 8.365041 9.009259 5.157566 7.057723 5.322173 9.276071 9.301638 7.594628 4.301798 4.309955 2.485849 2.485510 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:5.8225,-.4356,.1612;4.6523,1.9241,1.4437;-.2919,-2.4957,.5466;.3266,-.3401,.8305;-4.1194,1.5407,-.2615;-1.9957,-4.5456,2.5363;1.782,-.9121,-1.9248;2.8451,-.9694,-.8498;1.5442,-1.7773,-.6809;.9717,.3496,-2.1462;2.065,-1.6794,-3.202;3.1619,.1888,.0004;.5095,-1.4155,.3035;4.3722,.4994,.4601;-1.4556,-2.2566,1.3885;-2.6062,-1.7171,.5626;-1.7505,-3.545,2.0216;-2.8426,-.3431,.5824;-3.3585,-2.5556,-.2642;-3.8219,.1909,-.2525;-4.352,-2.0073,-1.072;-4.5842,-.6333,-1.0767;-3.0961,2.4692,-.1;-1.8871,2.3512,-.7843;-3.3544,3.561,.7229;-.92,3.3413,-.6253;-2.382,4.5507,.8654;-1.1621,4.443,.1971;3.6887,-1.6071,-1.0843;1.6402,-2.8448,-.8315;.0341,.1006,-2.652;1.5313,1.0329,-2.7922;.7265,.8742,-1.226;2.6243,-1.0493,-3.9011;1.1282,-1.9731,-3.686;2.6503,-2.5829,-3.0141;2.3577,.856,.2794;-1.1887,-1.5517,2.1788;-2.2559,.3032,1.2214;-3.1722,-3.6234,-.2778;-4.9444,-2.6514,-1.7116;-5.3443,-.1917,-1.7103;-1.7041,1.4954,-1.4213;-4.3048,3.6233,1.24;.0237,3.2504,-1.1514;-2.5791,5.4028,1.5065;-.4058,5.2106,.3158; 0.1842695 0.1002509 0.0775410 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= 1.30D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.67D-07 NBFU= 744 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= 757 757 757 757 757 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96748254422 -2050.96748254 1 2.043976523514e+03 -1.043583845487e+04 3.532090100727e+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 4.4649 277.69 0.0669 0.000 108 109 0.68009 -2050.80340081 2 Singlet-A 4.9267 251.66 0.0128 0.000 108 110 0.69120 108 111 0.10836 3 Singlet-A 4.9504 250.45 0.1118 0.000 108 109 -0.10272 108 111 0.64969 108 112 -0.13157 4 Singlet-A 5.0655 244.76 0.0637 0.000 106 111 -0.10376 107 109 0.55157 108 111 0.10956 108 112 0.33824 108 113 0.13289 5 Singlet-A 5.0712 244.49 0.0562 0.000 106 109 0.10649 106 111 0.13769 106 115 -0.10832 107 109 0.43888 108 111 -0.12796 108 112 -0.42886 108 113 -0.16683 6 Singlet-A 5.1356 241.42 0.1790 0.000 107 110 0.59264 107 112 -0.16072 107 113 0.29428 107 114 -0.12736 7 Singlet-A 5.2473 236.28 0.0925 0.000 107 110 -0.30344 107 112 -0.21758 107 113 0.55654 107 114 0.13933 8 Singlet-A 5.2594 235.74 0.0132 0.000 104 109 0.16515 104 111 -0.13798 105 109 -0.34137 105 111 -0.13777 106 109 0.49170 108 112 0.19178 9 Singlet-A 5.4206 228.73 0.0444 0.000 104 109 -0.16492 105 109 0.49588 106 109 0.43912 108 115 0.11184 10 Singlet-A 5.4795 226.27 0.0513 0.000 104 109 -0.26220 105 109 -0.21013 106 111 0.13789 108 114 -0.25595 108 115 0.51801 PT35530.800S Sun Sep 8 17:29:33 2024 -101.57398 -101.57176 -19.19062 -19.17272 -19.13111 -14.33585 -10.32424 -10.28971 -10.28872 -10.24913 -10.24252 -10.23475 -10.21145 -10.20706 -10.20498 -10.20254 -10.20090 -10.18808 -10.18735 -10.18504 -10.18484 -10.18083 -10.18071 -10.17924 -10.17845 -10.17516 -10.16345 -10.16172 -9.48834 -9.48609 -7.25313 -7.25098 -7.24305 -7.24279 -7.24072 -7.24053 -1.12882 -1.08984 -1.04478 -0.93614 -0.92381 -0.89584 -0.88136 -0.86234 -0.84360 -0.81756 -0.77542 -0.77259 -0.75816 -0.75633 -0.73978 -0.72966 -0.69751 -0.67420 -0.64858 -0.62850 -0.61774 -0.60472 -0.59945 -0.57470 -0.56144 -0.55042 -0.53283 -0.52598 -0.52337 -0.50419 -0.49559 -0.49461 -0.48913 -0.48202 -0.47568 -0.46583 -0.45181 -0.45077 -0.44669 -0.43766 -0.43393 -0.43093 -0.42078 -0.41656 -0.41352 -0.40734 -0.40065 -0.39888 -0.39366 -0.38836 -0.38560 -0.38291 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0.24852 0.24941 0.25201 0.25456 0.25558 0.25831 0.26052 0.26253 0.26303 0.26589 0.26811 0.27435 0.27714 0.28053 0.28091 0.28543 0.28678 0.28742 0.28804 0.29200 0.29329 0.29735 0.29819 0.30095 0.30291 0.30552 0.31323 0.31464 0.31705 0.31920 0.32218 0.32546 0.32824 0.32967 0.33510 0.33905 0.34357 0.34448 0.34625 0.35039 0.35368 0.35976 0.36256 0.36775 0.37212 0.37597 0.38096 0.38408 0.39014 0.39126 0.39365 0.40024 0.40575 0.40903 0.41877 0.42270 0.42862 0.43175 0.44450 0.44537 0.45031 0.45403 0.46057 0.46440 0.47100 0.47380 0.47969 0.48605 0.49163 0.49518 0.49941 0.50543 0.51741 0.52604 0.53182 0.53481 0.54232 0.54478 0.55085 0.55193 0.55889 0.56443 0.56744 0.57469 0.57610 0.57835 0.58623 0.58761 0.59334 0.59666 0.60246 0.60365 0.60785 0.62301 0.62557 0.62737 0.63722 0.63969 0.64201 0.64844 0.64949 0.65291 0.65689 0.66109 0.67155 0.67657 0.67786 0.68096 0.68514 0.68854 0.69053 0.69478 0.69951 0.70074 0.70423 0.70774 0.70871 0.71625 0.71927 0.72248 0.72304 0.73128 0.73494 0.73775 0.73892 0.74207 0.74854 0.75004 0.75800 0.76081 0.76537 0.76567 0.77773 0.77896 0.78106 0.78337 0.79127 0.79759 0.80061 0.80352 0.81111 0.81381 0.82119 0.82695 0.83151 0.83655 0.83993 0.84591 0.84641 0.85430 0.85774 0.86266 0.86657 0.87599 0.87920 0.88608 0.88982 0.89523 0.90391 0.90565 0.91313 0.91833 0.92603 0.92847 0.93542 0.93786 0.94291 0.94436 0.94950 0.95166 0.95699 0.96328 0.96966 0.97626 0.98532 0.98931 0.99626 0.99938 1.00634 1.01359 1.01938 1.02805 1.03700 1.03918 1.04457 1.05364 1.05974 1.06350 1.06523 1.07094 1.08023 1.08671 1.09174 1.10164 1.10596 1.11190 1.11943 1.12495 1.13075 1.14023 1.14660 1.16256 1.17251 1.19093 1.19906 1.20482 1.21923 1.22012 1.23798 1.24644 1.25536 1.26163 1.27514 1.29238 1.29826 1.30809 1.31331 1.33106 1.34551 1.35199 1.35948 1.37338 1.38822 1.39939 1.41133 1.41933 1.44040 1.44760 1.45441 1.45917 1.47063 1.47342 1.48124 1.48623 1.49257 1.51252 1.51358 1.51898 1.52559 1.52925 1.53271 1.54077 1.54594 1.55467 1.56475 1.57251 1.57324 1.57551 1.57803 1.58630 1.59337 1.59765 1.60569 1.60958 1.61275 1.63284 1.64310 1.64904 1.65640 1.65974 1.66700 1.66925 1.67975 1.68224 1.69013 1.69335 1.70627 1.70767 1.71725 1.72274 1.72816 1.73122 1.73409 1.74784 1.75308 1.75713 1.76597 1.77154 1.77862 1.78942 1.79797 1.80594 1.81423 1.82313 1.82759 1.83290 1.83723 1.85000 1.85750 1.88017 1.89043 1.89629 1.89674 1.90731 1.91876 1.92633 1.92729 1.93177 1.93432 1.93895 1.95257 1.95926 1.96679 1.97547 1.97962 1.98595 1.98996 2.00013 2.01041 2.01377 2.01659 2.02534 2.03045 2.03400 2.04756 2.05677 2.05949 2.06741 2.08432 2.08589 2.09430 2.09985 2.10566 2.10935 2.12914 2.13676 2.15234 2.17373 2.18380 2.18866 2.19522 2.21711 2.21820 2.24267 2.24923 2.25044 2.26963 2.27762 2.28683 2.29314 2.32131 2.34054 2.34136 2.35126 2.35334 2.35640 2.38828 2.39277 2.40562 2.41052 2.41840 2.42256 2.44625 2.45315 2.45789 2.48062 2.49526 2.50087 2.51174 2.51814 2.52786 2.53203 2.54294 2.56089 2.57508 2.57611 2.58683 2.61339 2.62700 2.63462 2.64709 2.65342 2.65640 2.66495 2.67612 2.68862 2.69326 2.70385 2.70761 2.72166 2.72664 2.72994 2.73778 2.74088 2.74935 2.75594 2.75959 2.76590 2.77327 2.77699 2.77983 2.78538 2.79432 2.80043 2.81003 2.82081 2.82603 2.83716 2.84297 2.85364 2.86088 2.86634 2.87724 2.88465 2.88633 2.89372 2.90356 2.90823 2.92308 2.93149 2.93524 2.94182 2.95173 2.95956 2.97099 2.97621 2.97863 2.98808 2.99951 3.03113 3.04401 3.04704 3.06858 3.07692 3.09576 3.10107 3.10843 3.12070 3.13010 3.14716 3.15737 3.17557 3.17758 3.18563 3.20570 3.21189 3.22566 3.23150 3.26321 3.28237 3.32214 3.34149 3.34829 3.36298 3.37037 3.37950 3.39215 3.40416 3.43733 3.45266 3.52525 3.53522 3.54783 3.57013 3.60950 3.61861 3.62254 3.64764 3.68271 3.68668 3.70119 3.72676 3.79680 3.82332 3.83275 3.84872 3.86241 3.88935 3.98669 3.99527 4.00586 4.01703 4.02727 4.03654 4.07636 4.10543 4.13675 4.13743 4.15768 4.16261 4.17463 4.18824 4.24788 4.31810 4.34499 4.54988 4.56098 4.60654 4.84298 4.84889 5.10480 5.14944 5.16967 5.31314 5.39468 5.44031 5.64716 5.87736 5.92797 9.75444 9.77919 23.50971 23.59969 23.62355 23.76763 23.79937 23.86230 23.88450 23.94395 23.94953 23.95823 23.96853 23.98928 24.00103 24.01661 24.06955 24.07529 24.08917 24.10012 24.18066 24.18423 24.19478 24.34302 25.80152 25.85226 25.94437 26.05497 26.43661 26.54006 35.87159 49.91857 49.98336 50.02767 215.74606 215.77102 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 0.440896 0.521459 0.168807 -0.265951 -0.002708 -0.333860 0.200158 -0.102939 -0.332435 -0.713693 -0.223492 0.002118 -0.382950 -1.120271 0.020187 1.301080 -0.314854 0.858415 -0.573497 -1.085068 -0.458145 -0.184140 -0.804570 0.777450 -0.132692 -0.088991 -0.198124 -0.355124 0.189885 0.206999 0.169738 0.174621 0.140351 0.165465 0.173070 0.156975 0.218921 0.262088 0.183293 0.169688 0.169303 0.166681 0.178276 0.161549 0.171642 0.164507 0.159884 -0.00000 -0.3031 1.7148 -5.4461 5.7177 -192.0631 -192.9661 -177.9228 -10.4266 -2.1812 22.2100 -4.4124 -5.3155 9.7279 -10.4266 -2.1812 22.2100 -52.6562 169.1912 -27.7363 65.4539 -35.4952 -56.4318 21.7466 34.4170 -64.2498 -56.3393 -11480.1100 -6256.5672 -1969.9519 -89.6324 79.5366 -302.0981 658.6311 59.5976 160.5228 -2833.9121 -2141.8187 -1497.8485 228.0605 110.7554 -96.9079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Alphacypermethrin CONF134 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9674825 RMSD=5.157e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 3.6496241157 -4.4176844409 0.5024094029 0 4.4036588074 -1.942010386 1.8755356507 0 -2.1492253931 -1.5634445811 0.5712905348 0 -0.2115397918 -0.4792443874 0.9952525574 0 -1.9625072055 4.0098440503 -0.1354771468 0 -4.9224923873 -1.8432998373 2.3864993367 0 0.5874063618 -1.8670019144 -1.7384338135 0 1.2315796278 -2.6760003408 -0.6339593428 0 -0.2680216027 -2.3316983435 -0.5532565523 0 0.9168509171 -0.3981116194 -1.9155031289 0 0.3271886293 -2.589068528 -3.0464606726 0 2.2179508762 -2.0939290014 0.2894485894 0 -0.8065309768 -1.3609573151 0.4153923089 0 3.263773278 -2.7364184856 0.8053332984 0 -2.8565330561 -0.586058657 1.3866411249 0 -3.2384411232 0.6219729184 0.5548226715 0 -4.0120694178 -1.2999084845 1.9368369651 0 -2.439193338 1.7610584023 0.6435166121 0 -4.3091768264 0.5734004707 -0.3417368877 0 -2.7033642705 2.8442908917 -0.192008304 0 -4.5750359682 1.6763370002 -1.1498733264 0 -3.7711971976 2.8128293695 -1.0854692324 0 -0.5950766569 3.9415807739 0.1111036673 0 0.2196488746 3.0153671204 -0.5386322624 0 -0.0603895394 4.8833079604 0.9847594895 0 1.5908580629 3.0304457208 -0.2929072586 0 1.3153101553 4.8946171565 1.2141114989 0 2.1439866966 3.967666117 0.5812758703 0 1.3936531517 -3.7193072235 -0.8758929526 0 -0.9424440934 -3.152611263 -0.7599766432 0 0.1102390873 0.0961168404 -2.464913066 0 1.8343487906 -0.2992103567 -2.5036632067 0 1.0553070828 0.1312917975 -0.9760399074 0 1.2103065188 -2.5266515171 -3.6905308298 0 -0.5118268914 -2.1273355493 -3.5766427458 0 0.0930422791 -3.6449409079 -2.8901941292 0 2.1016861774 -1.058267538 0.5787858636 0 -2.2207987913 -0.2885626257 2.2233415272 0 -1.6091981869 1.7935783241 1.3364938184 0 -4.9286705345 -0.313715893 -0.4088728888 0 -5.4075079675 1.6493779522 -1.8435726166 0 -3.95806317 3.6725795908 -1.7180661842 0 -0.2137565177 2.290830327 -1.2160162578 0 -0.7210246297 5.5901502137 1.473056249 0 2.2271345729 2.3081885278 -0.7920314065 0 1.7359241705 5.6263570658 1.8950045257 0 3.2119795554 3.9748387093 0.7673926235 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:3.6496,-4.4177,.5024;4.4037,-1.942,1.8755;-2.1492,-1.5634,.5713;-.2115,-.4792,.9953;-1.9625,4.0098,-.1355;-4.9225,-1.8433,2.3865;.5874,-1.867,-1.7384;1.2316,-2.676,-.634;-.268,-2.3317,-.5533;.9169,-.3981,-1.9155;.3272,-2.5891,-3.0465;2.218,-2.0939,.2894;-.8065,-1.361,.4154;3.2638,-2.7364,.8053;-2.8565,-.5861,1.3866;-3.2384,.622,.5548;-4.0121,-1.2999,1.9368;-2.4392,1.7611,.6435;-4.3092,.5734,-.3417;-2.7034,2.8443,-.192;-4.575,1.6763,-1.1499;-3.7712,2.8128,-1.0855;-.5951,3.9416,.1111;.2196,3.0154,-.5386;-.0604,4.8833,.9848;1.5909,3.0304,-.2929;1.3153,4.8946,1.2141;2.144,3.9677,.5813;1.3937,-3.7193,-.8759;-.9424,-3.1526,-.76;.1102,.0961,-2.4649;1.8343,-.2992,-2.5037;1.0553,.1313,-.976;1.2103,-2.5267,-3.6905;-.5118,-2.1273,-3.5766;.093,-3.6449,-2.8902;2.1017,-1.0583,.5788;-2.2208,-.2886,2.2233;-1.6092,1.7936,1.3365;-4.9287,-.3137,-.4089;-5.4075,1.6494,-1.8436;-3.9581,3.6726,-1.7181;-.2138,2.2908,-1.216;-.721,5.5902,1.4731;2.2271,2.3082,-.792;1.7359,5.6264,1.895;3.212,3.9748,.7674; 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 CONF134 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 2808.8588710946 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 -0.0550780045 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929677 0.000000 6.463597 6.692134 0.000000 5.537399 4.920837 2.260500 0.000000 10.145253 8.944094 5.621026 4.949379 0.000000 9.146498 9.340660 3.326306 5.097969 7.027174 0.000000 4.572148 5.256442 3.593901 3.168158 6.603700 6.882922 0.000000 3.189316 4.110765 3.757692 3.092355 7.426385 6.905734 1.513044 0.000000 4.562205 5.279724 2.322444 2.415089 6.577308 5.526735 1.533736 1.540734 0.000000 5.428749 5.377121 4.116184 3.122875 5.557812 7.395521 1.515759 2.632525 2.645448 0.000000 5.193928 6.423577 4.502516 4.590973 7.567178 7.591599 1.516584 2.577914 2.576156 2.535164 0.000000 2.737678 2.704824 4.408296 3.001298 7.410320 7.446232 2.611987 1.471196 2.635668 3.070907 3.866321 0.000000 5.404486 5.442033 1.366797 1.211474 5.521345 4.589015 2.614978 2.642796 1.473299 3.054536 3.844217 3.114579 0.000000 1.751371 1.753783 5.543573 4.148338 8.585522 8.385266 3.793359 2.490989 3.805672 4.287036 4.845777 1.331418 4.314084 0.000000 7.602191 7.401892 1.456147 2.675927 4.923256 2.616975 4.823653 5.016308 3.675711 5.017759 5.813822 5.406283 2.397144 6.513073 0.000000 8.535007 8.168230 2.441866 3.250968 3.685403 3.502662 5.107948 5.680750 4.333060 4.940601 5.999479 6.100718 3.140962 7.322591 1.515624 0.000000 8.395216 8.440411 2.324727 4.000512 6.057117 1.151669 5.914760 5.999873 4.613356 6.320444 6.732336 6.492881 3.548802 7.502116 1.465456 2.490400 0.000000 8.675856 7.877513 3.337906 3.178854 2.427158 4.711280 5.291202 5.898645 4.785072 4.740636 6.339748 6.056012 3.530525 7.264799 2.497071 1.394338 3.676430 0.000000 9.432180 9.335796 3.172557 4.436917 4.166359 3.695926 5.646490 6.429929 4.981493 5.543640 6.229978 7.079296 4.072286 8.343875 2.538072 1.397374 2.964702 2.424478 0.000000 9.673622 8.814374 4.507530 4.320262 1.382237 5.791955 5.951209 6.793579 5.731689 5.156507 6.844965 6.988359 4.653066 8.230780 3.779271 2.404737 4.839326 1.393299 2.785318 0.000000 10.368808 10.142115 4.398084 5.318665 3.646856 5.001450 6.289075 7.275011 5.913601 5.920333 6.769234 7.901343 5.086929 9.205551 3.808621 2.409182 4.324667 2.790206 1.392923 2.405156 0.000000 10.481902 9.909809 4.952516 5.276203 2.367845 5.921114 6.428422 7.440355 6.246732 5.742551 7.058524 7.863623 5.335010 9.157516 4.301207 2.788232 5.109498 2.422777 2.420248 1.392670 1.393528 0.000000 9.383385 7.919421 5.738681 4.524656 1.391161 7.574219 6.209564 6.905373 6.316832 5.022548 7.312330 6.661254 5.315469 7.743924 5.219262 4.266621 6.517849 2.904980 5.034307 2.395996 4.749891 3.576815 0.000000 8.252197 6.921686 5.273425 3.840708 2.431733 7.655368 5.041061 5.781415 5.369278 3.746158 6.140885 5.548318 4.595152 6.644996 5.112714 4.345384 6.531232 3.168629 5.149003 2.948461 5.015538 4.033225 1.394205 0.000000 10.025234 8.204034 6.789316 5.364692 2.374009 8.417373 7.307674 7.837894 7.380035 6.104090 8.499257 7.372661 6.314409 8.315196 6.155802 5.333276 7.399621 3.940000 6.195731 3.539447 5.934926 4.726819 1.391408 2.426592 0.000000 7.768249 6.110590 5.986559 4.150412 3.689229 8.564832 5.203985 5.727907 5.681180 3.852546 6.384188 5.195344 5.053077 6.104220 5.973213 5.462739 7.424050 4.327765 6.391390 4.299439 6.370734 5.424680 2.402437 1.393134 2.791442 0.000000 9.626760 7.530927 7.356819 5.590846 3.653532 9.256576 7.413964 7.793371 7.605930 6.161675 8.668011 7.107006 6.653749 7.886464 6.889982 6.279076 8.202161 4.923522 7.261435 4.725543 7.116314 5.957723 2.403015 2.793594 1.394733 2.412917 0.000000 8.519816 6.457980 7.001782 5.049247 4.168790 9.325303 6.468952 6.815247 6.840098 5.176851 7.710512 6.069067 6.093218 6.800652 6.811037 6.337578 8.214738 5.087095 7.349579 5.035549 7.307006 6.253086 2.779246 2.421599 2.420842 1.395897 1.395143 0.000000 2.734383 4.448514 4.392502 4.071343 8.458830 7.352299 2.196599 1.083185 2.188770 3.512616 2.669485 2.163179 3.474197 2.699989 5.744597 6.507685 6.556430 6.858114 7.157858 7.767501 8.050670 8.329971 7.976115 6.844550 8.920833 6.777752 8.864195 7.859765 0.000000 4.927588 6.082129 2.398759 3.280540 7.261632 5.239789 2.224997 2.229219 1.082348 3.518450 2.675361 3.494309 2.147088 4.507291 3.854724 4.609532 4.486414 5.324866 5.039144 6.275848 6.055286 6.610164 7.155907 6.280399 8.270316 6.698206 8.587920 7.875491 2.406643 0.000000 6.458069 6.436374 4.132536 3.522404 5.003979 7.254373 2.146927 3.506341 3.113165 1.093954 2.755991 4.101860 3.355546 5.353741 4.909335 4.539712 6.190131 4.351318 4.926146 4.542568 5.116466 4.934464 4.681979 3.499221 5.903097 3.939559 6.165470 5.329568 4.327770 3.816960 0.000000 5.412349 5.336434 5.188689 4.057152 6.212276 8.482500 2.144391 3.083546 3.514976 1.094311 2.794568 3.342101 4.077062 4.351172 6.100912 5.994674 7.409456 5.693207 6.571018 5.984663 6.842203 6.566446 5.542871 4.177921 6.528217 4.004165 6.408361 5.274368 3.813255 4.346598 1.769277 0.000000 5.441459 4.862255 3.941496 2.421497 4.985671 7.137210 2.189373 2.833546 2.827767 1.087212 3.495305 2.811549 2.762125 4.034151 4.625943 4.584821 6.017598 4.182181 5.419916 4.701349 5.841074 5.522478 4.292313 3.034393 5.260339 3.026314 5.249155 4.281147 3.866733 3.849898 1.763841 1.768013 0.000000 5.206441 6.443633 5.511565 5.307550 8.088939 8.660744 2.152632 3.060292 3.473608 2.787027 1.094815 4.128297 4.720708 4.947072 6.788428 6.908561 7.774663 7.105440 7.161665 7.510226 7.588823 7.753179 7.716856 6.452119 8.853277 6.524569 8.896166 7.829192 3.062390 3.689757 3.096966 2.599919 3.802256 0.000000 6.261153 7.343201 4.494930 4.869148 7.184084 7.422514 2.157568 3.464085 3.040077 2.791186 1.094640 4.732807 4.075602 5.816172 5.701523 5.662343 6.582917 6.053437 5.672606 6.401223 6.071804 6.421423 7.101982 6.017637 8.376115 6.465826 8.694687 7.841599 3.668689 3.028239 2.562547 3.161940 3.784236 1.771487 0.000000 4.975557 6.647824 4.619769 5.021066 8.391036 7.499666 2.175319 2.706605 2.704857 3.488636 1.092754 4.126863 4.117367 4.953370 6.028936 6.416656 6.756578 6.937158 6.608220 7.563744 7.289422 7.739004 8.187589 7.064388 9.368556 7.317796 9.553184 8.614480 2.398860 2.419183 3.765192 3.791499 4.341644 1.771832 1.772062 0.000000 3.699679 2.785972 4.280830 2.420687 6.535564 7.295422 2.883852 2.201112 2.918675 2.839211 4.316782 1.081586 2.928489 2.053767 5.045746 5.598280 6.267432 5.345313 6.678987 6.237996 7.419228 7.228132 5.699977 4.624412 6.335748 4.211694 6.038117 5.026112 3.114247 3.930050 3.816093 3.185770 2.219785 4.601932 5.024037 4.770676 0.000000 7.380591 6.836541 2.087994 2.362559 4.909892 3.121374 5.106187 5.077691 3.961974 5.194890 6.289307 5.167377 2.533548 6.171165 1.092122 2.156067 2.076910 2.597015 3.418176 3.985167 4.558711 4.792765 4.999863 4.949771 5.740183 5.645888 6.355153 6.313732 5.868520 4.328643 5.249900 6.228074 4.598390 7.194123 6.319928 6.539678 4.688378 0.000000 8.181118 7.099270 3.485221 2.689910 2.683908 5.030637 5.261188 5.650649 4.731577 4.664752 6.493649 5.554826 3.382868 6.674493 2.687198 2.153625 3.962810 1.081743 3.405169 2.153489 3.871945 3.402796 2.672815 2.890250 3.474040 3.798045 4.264290 4.402659 6.656101 5.413367 4.504280 5.566380 3.900077 7.203122 6.380964 7.095069 4.741077 2.344326 0.000000 9.553017 9.744857 3.201227 4.924458 5.250337 3.186498 5.882817 6.601495 5.080822 6.037150 6.305407 7.398041 4.332224 8.629016 2.755321 2.158958 2.704642 3.407302 1.084092 3.869370 2.152777 3.401884 6.095733 6.132277 7.256130 7.328105 8.291448 8.326650 7.196384 4.906384 5.457644 7.080027 6.027246 7.304341 5.729964 6.517025 7.138329 3.776474 4.301847 0.000000 11.150987 11.090033 5.173992 6.291903 4.511920 5.507045 6.950898 8.015581 6.627836 6.647925 7.231743 8.758410 5.944243 10.071893 4.683901 3.393039 4.993700 3.874142 2.149318 3.386425 1.083953 2.146125 5.677539 5.935797 6.859260 7.299934 8.067050 8.263136 8.718657 6.646057 5.765780 7.528426 6.695161 8.040270 6.421432 7.705925 8.341892 5.518199 4.955883 2.478182 0.000000 11.325184 10.693736 5.994080 6.215801 2.569159 6.942803 7.165799 8.271164 7.143146 6.354077 7.703003 8.684808 6.310332 9.979866 5.384104 3.871703 6.171456 3.396756 3.409175 2.142238 2.165291 1.083637 3.837695 4.390475 4.895201 5.764889 6.156258 6.527562 9.164612 7.522973 5.468085 7.067129 6.182653 8.308618 6.997847 8.445795 8.023528 5.851789 4.286974 4.306578 2.491985 0.000000 7.929872 6.985353 4.668612 3.544436 2.679683 7.227817 4.266421 5.205496 4.670114 2.999661 5.239901 5.235049 4.043319 6.438346 4.694101 3.881968 6.104185 2.948065 4.526190 2.748283 4.404854 3.597904 2.152122 1.082425 3.404097 2.157729 3.875987 3.406023 6.230666 5.510900 2.545876 3.544162 2.516290 5.599938 5.018126 6.174980 4.449612 4.744541 2.951241 5.446610 5.270706 4.022576 0.000000 10.963644 9.119091 7.350296 6.109453 2.574107 8.587368 8.224037 8.751081 8.189435 7.072782 9.403425 8.311653 7.031633 9.255064 6.535550 5.644761 7.649770 4.278105 6.429315 3.773838 6.086961 4.854185 2.142092 3.400186 1.083743 3.874986 2.167367 3.411161 9.831349 9.026148 6.810507 7.551741 6.241199 9.811990 9.225118 10.246344 7.277972 6.113225 3.901469 7.490099 6.963680 4.933433 4.286484 0.000000 6.995457 5.469677 6.000060 4.112335 4.569441 8.857487 4.584387 5.085101 5.273648 3.209843 5.716238 4.533026 4.911581 5.392055 6.242352 5.876211 7.706669 4.912715 6.777582 4.995723 6.840819 6.026670 3.383563 2.143435 3.875693 1.084264 3.397888 2.155633 6.085428 6.314079 3.488988 3.143643 2.479096 5.728081 5.910148 6.663061 3.637019 5.968224 4.417340 7.630645 7.734826 6.401232 2.477502 4.959187 0.000000 10.319125 8.024797 8.278880 6.471517 4.518226 10.018575 8.406628 8.693628 8.563903 7.175310 9.689986 7.900188 7.581286 8.570748 7.742300 7.182218 9.000796 5.825664 8.190154 5.639397 8.043765 6.864951 3.384426 3.878008 2.146488 3.398052 1.084424 2.154914 9.753792 9.554730 7.227399 7.380401 6.237137 9.896769 9.752490 10.561920 6.822787 7.123885 5.117809 9.220040 8.990103 7.020899 4.960387 2.493180 4.297871 0.000000 8.408103 6.136545 7.710613 5.622389 5.252781 10.131233 6.877111 7.079508 7.323041 5.620342 8.121107 6.168182 6.689025 6.711564 7.616567 7.272883 9.020945 6.070579 8.328730 6.098351 8.342459 7.317658 3.863353 3.402988 3.403082 2.155029 2.154740 1.084112 8.075059 8.390032 5.925629 5.555643 4.739583 8.133213 8.365041 9.009259 5.157566 7.057723 5.322173 9.276071 9.301638 7.594628 4.301798 4.309955 2.485849 2.485510 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:5.8225,-.4356,.1612;4.6523,1.9241,1.4437;-.2919,-2.4957,.5466;.3266,-.3401,.8305;-4.1194,1.5407,-.2615;-1.9957,-4.5456,2.5363;1.782,-.9121,-1.9248;2.8451,-.9694,-.8498;1.5442,-1.7773,-.6809;.9717,.3496,-2.1462;2.065,-1.6794,-3.202;3.1619,.1888,.0004;.5095,-1.4155,.3035;4.3722,.4994,.4601;-1.4556,-2.2566,1.3885;-2.6062,-1.7171,.5626;-1.7505,-3.545,2.0216;-2.8426,-.3431,.5824;-3.3585,-2.5556,-.2642;-3.8219,.1909,-.2525;-4.352,-2.0073,-1.072;-4.5842,-.6333,-1.0767;-3.0961,2.4692,-.1;-1.8871,2.3512,-.7843;-3.3544,3.561,.7229;-.92,3.3413,-.6253;-2.382,4.5507,.8654;-1.1621,4.443,.1971;3.6887,-1.6071,-1.0843;1.6402,-2.8448,-.8315;.0341,.1006,-2.652;1.5313,1.0329,-2.7922;.7265,.8742,-1.226;2.6243,-1.0493,-3.9011;1.1282,-1.9731,-3.686;2.6503,-2.5829,-3.0141;2.3577,.856,.2794;-1.1887,-1.5517,2.1788;-2.2559,.3032,1.2214;-3.1722,-3.6234,-.2778;-4.9444,-2.6514,-1.7116;-5.3443,-.1917,-1.7103;-1.7041,1.4954,-1.4213;-4.3048,3.6233,1.24;.0237,3.2504,-1.1514;-2.5791,5.4028,1.5065;-.4058,5.2106,.3158; 0.1842695 0.1002509 0.0775410 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1279 RedAO= T EigKep= 1.05D-06 NBF= 1279 NBsUse= 1275 1.00D-06 EigRej= 9.52D-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= 1411 1411 1411 1411 1411 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97283819464 -2051.05586297683 -0.083024782188 -2051.05558416913 0.000278807703 -2051.05639349945 -0.000809330325 -2051.05643694547 -0.000043446023 -2051.05644219042 -0.000005244948 -2051.05644322946 -0.000001039040 -2051.05644331254 -0.000000083081 -2051.05644332843 -0.000000015890 -2051.05644332970 -0.000000001266 -2051.05644332933 0.000000000372 -2051.05644332944 -0.000000000116 -2051.05644332970 -0.000000000259 -2051.05644333 13 2.043591650288e+03 -1.043599703329e+04 3.532544591590e+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. PT30137.200S Sun Sep 8 18:32:41 2024 -101.57183 -101.56969 -19.18967 -19.17208 -19.12898 -14.33352 -10.32070 -10.28738 -10.28649 -10.24691 -10.24049 -10.23292 -10.21019 -10.20520 -10.20330 -10.20083 -10.19906 -10.18608 -10.18570 -10.18320 -10.18296 -10.17925 -10.17923 -10.17745 -10.17675 -10.17357 -10.16223 -10.16026 -9.48614 -9.48395 -7.25018 -7.24809 -7.24128 -7.24099 -7.23900 -7.23881 -1.12464 -1.08655 -1.04072 -0.93212 -0.91984 -0.89366 -0.87895 -0.86023 -0.84056 -0.81499 -0.77327 -0.77040 -0.75616 -0.75457 -0.73819 -0.72785 -0.69664 -0.67229 -0.64643 -0.62663 -0.61606 -0.60281 -0.59760 -0.57270 -0.55954 -0.54893 -0.53110 -0.52421 -0.52180 -0.50234 -0.49403 -0.49298 -0.48725 -0.48051 -0.47408 -0.46433 -0.45025 -0.44927 -0.44529 -0.43621 -0.43276 -0.42953 -0.41981 -0.41568 -0.41248 -0.40646 -0.39966 -0.39769 -0.39243 -0.38755 -0.38442 -0.38218 -0.37542 -0.37385 -0.36669 -0.36407 -0.35817 -0.35408 -0.35152 -0.34601 -0.33800 -0.33735 -0.33016 -0.32784 -0.32159 -0.30211 -0.29424 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11.16937 14.43852 14.46445 14.47177 14.48317 14.48969 14.52456 14.58813 14.62671 14.72007 14.81624 14.97021 15.07207 15.09543 15.10988 15.23606 23.97356 24.07453 24.08560 24.33167 24.45777 24.58135 24.62603 24.65870 24.74575 24.96472 24.96946 24.97493 24.99190 25.17044 25.23251 25.38132 25.38971 25.40429 25.41013 25.71228 25.79701 25.80569 25.87360 26.03569 26.60937 26.61502 27.68986 28.26746 37.02378 50.24076 50.28963 50.51059 216.02008 216.06632 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 -0.316831 -0.345030 -0.484776 -0.649428 -0.821804 -1.147536 0.328698 0.435625 -0.217975 -0.703854 -0.208824 0.809718 0.399280 -1.001377 0.623058 1.020661 0.614815 -0.695312 -0.553173 0.519840 -0.174946 -0.316829 0.528077 0.037827 -0.317093 0.072524 -0.134765 -0.538686 0.157314 0.148631 0.162944 0.155542 0.226596 0.157236 0.161867 0.157874 0.230519 0.209345 0.168181 0.166691 0.155302 0.162494 0.186293 0.158566 0.167648 0.152069 0.153005 -0.00000 -0.3359 1.7151 -5.4360 5.7101 -190.7311 -192.8657 -177.6723 -10.8550 -1.9752 21.9873 -3.6414 -5.7760 9.4174 -10.8550 -1.9752 21.9873 -52.5479 167.2749 -27.1022 66.0953 -32.4879 -55.1139 22.4605 34.8520 -64.9755 -55.7750 -11417.6346 -6261.0798 -1969.6090 -93.8233 82.1862 -304.4285 651.8801 61.7326 159.5313 -2829.2780 -2136.6824 -1497.8583 222.1643 113.8801 -97.1876 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-08T00:00:00.000 0 Single Point Alphacypermethrin CONF134 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0564433 RMSD=1.871e-09 Dipole=0.5157609,0.6058792,-2.1008899 Quadrupole=-12.807477,4.156455,8.651022,-1.7668578,9.223672,12.4755448 PG=C01 [X(C22H19Cl2N1O3)] 0 3.6496241157 -4.4176844409 0.5024094029 0 4.4036588074 -1.942010386 1.8755356507 0 -2.1492253931 -1.5634445811 0.5712905348 0 -0.2115397918 -0.4792443874 0.9952525574 0 -1.9625072055 4.0098440503 -0.1354771468 0 -4.9224923873 -1.8432998373 2.3864993367 0 0.5874063618 -1.8670019144 -1.7384338135 0 1.2315796278 -2.6760003408 -0.6339593428 0 -0.2680216027 -2.3316983435 -0.5532565523 0 0.9168509171 -0.3981116194 -1.9155031289 0 0.3271886293 -2.589068528 -3.0464606726 0 2.2179508762 -2.0939290014 0.2894485894 0 -0.8065309768 -1.3609573151 0.4153923089 0 3.263773278 -2.7364184856 0.8053332984 0 -2.8565330561 -0.586058657 1.3866411249 0 -3.2384411232 0.6219729184 0.5548226715 0 -4.0120694178 -1.2999084845 1.9368369651 0 -2.439193338 1.7610584023 0.6435166121 0 -4.3091768264 0.5734004707 -0.3417368877 0 -2.7033642705 2.8442908917 -0.192008304 0 -4.5750359682 1.6763370002 -1.1498733264 0 -3.7711971976 2.8128293695 -1.0854692324 0 -0.5950766569 3.9415807739 0.1111036673 0 0.2196488746 3.0153671204 -0.5386322624 0 -0.0603895394 4.8833079604 0.9847594895 0 1.5908580629 3.0304457208 -0.2929072586 0 1.3153101553 4.8946171565 1.2141114989 0 2.1439866966 3.967666117 0.5812758703 0 1.3936531517 -3.7193072235 -0.8758929526 0 -0.9424440934 -3.152611263 -0.7599766432 0 0.1102390873 0.0961168404 -2.464913066 0 1.8343487906 -0.2992103567 -2.5036632067 0 1.0553070828 0.1312917975 -0.9760399074 0 1.2103065188 -2.5266515171 -3.6905308298 0 -0.5118268914 -2.1273355493 -3.5766427458 0 0.0930422791 -3.6449409079 -2.8901941292 0 2.1016861774 -1.058267538 0.5787858636 0 -2.2207987913 -0.2885626257 2.2233415272 0 -1.6091981869 1.7935783241 1.3364938184 0 -4.9286705345 -0.313715893 -0.4088728888 0 -5.4075079675 1.6493779522 -1.8435726166 0 -3.95806317 3.6725795908 -1.7180661842 0 -0.2137565177 2.290830327 -1.2160162578 0 -0.7210246297 5.5901502137 1.473056249 0 2.2271345729 2.3081885278 -0.7920314065 0 1.7359241705 5.6263570658 1.8950045257 0 3.2119795554 3.9748387093 0.7673926235