Gaussian 16 GINC-FUENTE APULGAR Optimization Allethrin CONF177 octanol EM64L-G16RevC.01 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5058,-.2861,.38;-.8697,.6379,1.8746;3.9564,2.7273,.0495;-2.829,-1.504,.601;-3.1927,-.1121,.178;-1.7621,-.5897,.0213;-2.8382,-1.8273,2.0748;-3.2212,-2.6807,-.2597;-4.0047,.1736,-1.0197;-.7041,-.0089,.8677;-4.9597,1.1039,-1.1315;1.6401,.2113,1.0963;-5.7206,1.2671,-2.4135;-5.382,2.0392,-.0391;1.9151,1.6907,.8543;2.8477,-.5082,.5597;3.7999,.3448,.1527;3.3245,1.7254,.3084;2.8907,-1.9901,.54;5.1383,.0075,-.4245;5.02,-.3825,-1.8683;5.3787,-1.5614,-2.3612;-3.3304,.5698,1.0099;-1.441,-.8482,-.982;-2.6426,-.9628,2.7061;-3.8174,-2.2197,2.357;-2.098,-2.594,2.3141;-2.5954,-3.5449,-.0281;-4.2586,-2.9657,-.0721;-3.119,-2.4829,-1.3259;-3.7995,-.4394,-1.8926;1.5232,-.0122,2.1609;-5.4151,.545,-3.1708;-6.7953,1.1483,-2.2502;-5.5824,2.2692,-2.8288;-4.7374,2.0184,.8373;-5.4079,3.0689,-.4037;-6.3973,1.8082,.2947;1.8384,2.2942,1.7593;1.2302,2.1203,.1192;2.3071,-2.3788,-.2985;2.4548,-2.4078,1.4494;3.9058,-2.3698,.4356;5.7953,.8771,-.3323;5.6038,-.8024,.1418;4.6006,.3687,-2.5316;5.2686,-1.7893,-3.4141;5.8035,-2.339,-1.7362; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710944/Gau-1578319.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710944/" 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 Allethrin CONF177 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 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3337 1.4308 1.2082 1.2125 1.4996 1.5199 1.5089 1.5097 1.5164 1.4749 1.0844 1.4741 1.0847 1.0881 1.092 1.0922 1.0918 1.0921 1.0892 1.3379 1.0862 1.4997 1.4988 1.5241 1.5047 1.094 1.0901 1.0935 1.0935 1.0881 1.0927 1.0935 1.5118 1.0905 1.0927 1.3416 1.4826 1.4685 1.4961 1.0931 1.0916 1.0888 1.5002 1.0937 1.0923 1.3272 1.0864 1.0828 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.6355 118.2226 119.9783 120.3753 115.7067 112.8478 122.843 113.4586 119.7652 113.3974 115.5511 121.456 114.6589 119.5828 116.7402 114.3607 113.2856 109.5603 111.1164 107.2635 107.9882 107.3878 110.3092 110.6213 113.0877 107.5434 107.3199 107.7397 126.5461 116.062 117.3919 122.7111 111.055 126.234 120.6166 125.0384 114.3394 113.6417 106.946 109.3598 105.2309 111.8429 109.5767 112.3068 111.0524 111.1174 107.8933 107.9236 106.2856 114.0924 110.5819 110.6289 107.5061 107.4656 106.1948 104.3515 113.1261 112.0459 110.6395 109.4113 107.258 111.9478 120.3937 127.6548 109.623 127.4872 122.8573 125.5907 125.8354 108.5731 110.4953 111.0882 112.1388 106.8443 107.4695 108.5921 111.0604 108.9985 110.3842 109.5825 109.8653 106.8505 124.5444 115.9991 119.4545 121.3758 121.9278 116.6941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 0.096 -179.9342 -78.1955 166.135 47.5585 -140.9465 6.1676 3.9714 151.0856 0.746 145.1262 -140.6674 3.7128 -27.612 92.1093 -149.389 42.6642 162.3855 -79.1128 -174.9118 -55.1905 63.3112 159.3477 -81.7918 39.1594 90.2874 -150.8521 -29.9009 -53.9876 64.8729 -174.1759 135.6627 -9.1349 -6.4145 -151.212 140.2852 -39.6318 -147.5073 32.5757 -6.2048 173.8782 125.628 -54.4036 -164.4379 15.5306 -18.8494 161.1191 -179.0744 0.0206 0.8416 179.9366 1.5052 122.4204 -119.495 -177.6815 -56.7664 61.3182 9.2216 130.5468 -112.0859 -171.6331 -50.3079 67.0593 -121.7387 117.9365 -3.4624 -5.0627 -125.3875 113.2137 113.8361 -6.4887 -127.8876 126.111 -54.547 4.9502 -175.7077 -115.4537 63.8884 -175.861 3.8142 -53.8837 125.7915 64.0763 -116.2485 -2.5857 179.4594 178.1312 0.1762 78.4314 -39.9738 -161.6962 -102.3394 139.2554 17.533 178.7808 -0.8934 -3.1509 177.1749 78.4638 -160.7107 -43.6462 -99.2429 21.5826 138.647 -119.7677 59.7036 119.7517 -60.777 2.6436 -177.8851 179.8724 -0.7018 0.4182 179.844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 640 A 1000 662 1770.6512238258 48 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= 640 RedAO= T EigKep= 1.66D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.43D-07 NBFU= 639 Berny optimization. local minimum Step number 24 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00126 0.00171 0.00253 0.00570 0.00626 0.00705 0.00770 0.00774 0.00971 0.01083 0.01245 0.01372 0.01399 0.01740 0.01770 0.01889 0.02053 0.02102 0.02420 0.02577 0.02737 0.02915 0.03014 0.03120 0.03197 0.04352 0.04602 0.04671 0.04860 0.05188 0.05393 0.05534 0.05566 0.05751 0.05868 0.05923 0.06199 0.06601 0.06887 0.07040 0.07129 0.07339 0.07433 0.07600 0.07665 0.08337 0.09668 0.09829 0.09963 0.10380 0.12294 0.13201 0.14346 0.15002 0.15645 0.15925 0.15982 0.15990 0.15995 0.16000 0.16001 0.16003 0.16004 0.16007 0.16013 0.16021 0.16035 0.16064 0.16069 0.16176 0.16226 0.16309 0.16562 0.18478 0.18921 0.21718 0.21987 0.22137 0.22708 0.23324 0.24639 0.24752 0.24917 0.25025 0.25042 0.25253 0.25341 0.27640 0.28534 0.28582 0.29489 0.30222 0.31407 0.31546 0.31675 0.31860 0.32560 0.32645 0.32811 0.33322 0.34338 0.34372 0.34408 0.34416 0.34417 0.34428 0.34452 0.34497 0.34514 0.34564 0.34573 0.34582 0.34600 0.34609 0.34674 0.34762 0.34807 0.34960 0.34985 0.35101 0.35217 0.35235 0.35301 0.35345 0.35422 0.35460 0.35628 0.35669 0.35946 0.36781 0.41741 0.55271 0.57429 0.60106 0.62626 0.96625 0.99647 -1.25386519e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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1.02138 2.09542 -1.05659 0.03733 -3.11468 3.13916 -0.00720 0.00839 -3.13797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000920 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.302080e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3542 1.4542 1.2172 1.2243 1.5098 1.5366 1.5163 1.5174 1.5336 1.48 1.0839 1.4738 1.0831 1.0899 1.095 1.0955 1.0948 1.0953 1.0911 1.3428 1.0871 1.5079 1.5064 1.5301 1.5117 1.0926 1.0928 1.097 1.0971 1.0902 1.0968 1.0968 1.5182 1.0911 1.0932 1.3499 1.4865 1.4724 1.5034 1.0953 1.096 1.09 1.5093 1.0964 1.0926 1.3315 1.0885 1.0856 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0677 118.0188 120.0952 119.852 115.7675 113.1087 123.5552 113.1588 119.3239 112.4085 116.0088 121.7776 114.968 119.4527 116.9566 114.035 112.5153 109.3952 110.678 108.1057 108.2427 107.7572 110.0714 110.0489 112.9022 107.8235 107.8537 107.9785 126.7721 115.678 117.5496 122.5263 110.7915 126.6821 120.8177 124.9795 114.2027 113.1721 107.3088 107.9378 105.4987 112.321 110.4847 112.2284 110.7638 110.7148 108.2348 108.2227 106.4582 113.7975 110.2855 110.1375 108.0256 107.8707 106.4236 104.0595 113.6825 111.0359 110.744 109.3116 107.9425 111.6087 119.9282 128.4525 109.6652 128.4998 121.8239 125.3442 125.8803 108.7742 109.8407 110.1866 112.4347 106.6031 108.4971 109.0937 111.5159 107.946 110.484 108.9678 110.1128 107.6998 124.658 115.5857 119.7536 121.4482 121.6744 116.8768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 -0.0508 -179.9704 -78.6248 165.4091 46.3202 -142.2007 6.6731 3.1113 151.985 0.2804 145.0616 -140.9364 3.8448 -29.9786 90.1931 -151.2211 40.2173 160.389 -81.0252 -177.6113 -57.4396 61.1462 158.0295 -83.2693 37.452 88.7168 -152.582 -31.8607 -55.0795 63.6217 -175.657 134.2532 -10.033 -6.6117 -150.8979 139.0632 -41.1096 -148.5259 31.3013 -9.0105 170.8167 129.7558 -50.1596 -160.594 19.4906 -15.324 164.7606 179.7392 -0.3843 -0.0852 179.7913 -0.1043 120.9906 -121.1492 -179.9934 -58.8985 58.9617 -0.3668 121.2048 -121.6275 179.517 -58.9114 58.2562 -123.171 116.2618 -5.6823 -6.1361 -126.7034 111.3526 114.2899 -6.2773 -128.2214 126.6512 -54.4381 5.712 -175.3773 -115.9108 62.9999 -174.7235 4.8718 -52.2013 127.394 66.6004 -113.8043 -2.6632 178.5511 178.5422 -0.2435 62.9928 -54.1568 -176.0852 -118.3004 124.55 2.6216 178.0571 -1.5355 -3.0613 177.3461 91.9183 -148.4163 -30.8912 -86.7359 32.9295 150.4547 -120.8858 58.5179 120.0551 -60.5412 2.1358 -178.4605 179.8613 -0.4115 0.4808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0474089904 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5058,-.2861,.38;-.8697,.6378,1.8747;3.9564,2.7273,.0494;-2.829,-1.504,.601;-3.1927,-.1121,.178;-1.7621,-.5897,.0213;-2.8381,-1.8273,2.0748;-3.2211,-2.6807,-.2597;-4.0047,.1736,-1.0197;-.7041,-.0089,.8677;-4.9597,1.1039,-1.1315;1.6401,.2113,1.0963;-5.7206,1.2671,-2.4135;-5.382,2.0392,-.0391;1.9151,1.6907,.8543;2.8477,-.5082,.5597;3.7999,.3448,.1528;3.3245,1.7255,.3084;2.8907,-1.9901,.54;5.1383,.0075,-.4245;5.02,-.3825,-1.8683;5.3787,-1.5614,-2.3612;-3.3304,.5698,1.0099;-1.441,-.8482,-.982;-2.6426,-.9628,2.7061;-3.8174,-2.2197,2.357;-2.098,-2.594,2.3141;-2.5954,-3.5449,-.0281;-4.2586,-2.9657,-.0721;-3.119,-2.4829,-1.3259;-3.7995,-.4394,-1.8926;1.5232,-.0122,2.1609;-5.4151,.545,-3.1708;-6.7953,1.1484,-2.2502;-5.5824,2.2692,-2.8288;-4.7374,2.0184,.8373;-5.408,3.0689,-.4037;-6.3973,1.8082,.2947;1.8384,2.2942,1.7593;1.2302,2.1203,.1192;2.3071,-2.3788,-.2985;2.4548,-2.4078,1.4494;3.9058,-2.3698,.4356;5.7953,.8771,-.3323;5.6038,-.8024,.1418;4.6007,.3687,-2.5316;5.2686,-1.7893,-3.414;5.8035,-2.339,-1.7362; 0.000000 2.231554 0.000000 4.593107 5.566723 0.000000 3.557072 3.169943 8.015572 0.000000 3.708116 2.972766 7.693402 1.499576 0.000000 2.316077 2.395440 6.610961 1.519902 1.516359 0.000000 4.053373 3.160990 8.426893 1.508940 2.581811 2.628007 0.000000 4.475868 4.593241 8.992188 1.509736 2.605861 2.565168 2.515017 0.000000 4.744952 4.291947 8.428699 2.612118 1.474921 2.587538 3.865306 3.055899 0.000000 1.333652 1.208183 5.465956 2.611797 2.584447 1.474109 3.052539 3.839942 3.806438 0.000000 5.838489 5.097258 9.139275 3.787149 2.513067 3.797585 4.834618 4.255087 1.337914 4.831626 0.000000 1.430789 2.662080 3.576531 4.812474 4.929871 3.656780 5.016753 5.816701 6.028416 2.365582 7.022558 0.000000 6.998835 6.505009 10.091690 5.012735 3.874031 5.004557 6.166768 5.145026 2.466341 6.128538 1.499693 8.222683 0.000000 6.344186 5.097740 9.364122 4.413824 3.076993 4.474176 5.088198 5.195724 2.517761 5.186447 1.498834 7.344353 2.519603 0.000000 2.473630 3.147146 2.426805 5.725049 5.458645 4.406336 6.038135 6.836010 6.391925 3.122325 7.179820 1.524064 8.316316 7.359803 0.000000 2.359315 4.106339 3.458045 5.763542 6.065468 4.641909 6.030343 6.497895 7.065039 3.599997 8.149526 1.504719 9.241641 8.635763 2.406634 0.000000 3.361723 4.985623 2.389843 6.896500 7.007632 5.641565 7.244094 7.656361 7.894043 4.574157 8.885745 2.360771 9.903378 9.338936 2.419978 1.341632 0.000000 3.463590 4.607282 1.212482 6.955559 6.772536 5.596048 7.329405 7.910890 7.608435 4.421566 8.431290 2.398048 9.456841 8.719039 1.511826 2.297754 1.468476 0.000000 2.935501 4.777897 4.861100 5.740655 6.377044 4.886641 5.933149 6.202556 7.393299 4.117726 8.602082 2.592271 9.668908 9.220017 3.820861 1.482643 2.535463 3.747949 0.000000 4.711046 6.463755 3.003176 8.174013 8.353695 6.940600 8.557900 8.782643 9.163874 5.983687 10.181949 3.820001 11.111233 10.721661 3.854614 2.545866 1.496106 2.603595 3.157918 0.000000 5.043976 7.052585 3.805235 8.304278 8.468123 7.043468 8.909866 8.705477 9.081496 6.355340 10.116610 4.534882 10.880197 10.835667 4.620719 3.260266 2.470224 3.472199 3.594146 1.500194 0.000000 5.734612 7.862699 5.121245 8.726066 9.056387 7.590281 9.341643 8.923391 9.636274 7.059534 10.747018 5.392075 11.454178 11.582292 5.736937 4.005826 3.527915 4.706389 3.845916 2.504000 1.327186 0.000000 3.980652 2.609088 7.659917 2.172384 1.084374 2.186581 2.668803 3.491385 2.175068 2.693003 2.743262 4.984094 4.233069 2.732885 5.366124 6.287602 7.185180 6.790769 6.743598 8.607729 8.883648 9.578870 0.000000 2.441475 3.270311 6.555908 2.205049 2.226195 1.084668 3.500680 2.654937 2.760016 2.160681 4.026643 3.864550 4.983821 4.975657 4.591408 4.570091 5.493503 5.567625 4.731235 6.658157 6.538114 6.994279 3.089953 0.000000 3.972527 2.529131 8.013807 2.181535 2.723521 2.849969 1.088134 3.475922 4.126530 2.836785 4.936340 4.723437 6.376270 4.904348 5.589480 5.912461 7.052336 6.970020 6.030301 8.443025 8.942933 9.506674 2.387273 3.880537 0.000000 5.131997 4.133664 9.498922 2.138406 3.095198 3.512314 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0.4606221 0.1119116 0.1076278 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 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= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.56D-07 NBFU= 639 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= 645 644 644 644 645 MxSgAt= 48 MxSgA2= 48. 1 -1.01088741e+00 2.29288552e+00 6.30843349e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003867873 -0.007241355 -0.009813851 -0.002602054 0.007915612 0.013941905 0.008845798 0.015644756 -0.003614933 -0.002430186 -0.005766419 0.002843220 -0.006700554 0.005930028 0.000544795 0.008117129 0.001338898 -0.004559184 -0.000290330 -0.000182746 0.004335089 -0.000601883 -0.003212904 -0.002898048 0.002188052 -0.001129643 -0.001258600 -0.010243457 -0.003476912 -0.006749257 -0.001127170 0.000463300 -0.000351763 0.007922246 0.001749599 0.005813688 -0.001366283 -0.000171122 -0.003297275 -0.000073995 0.002196917 0.003097189 -0.003240843 0.004704243 0.001704738 -0.001877905 -0.005067586 0.001566704 0.003060972 0.002782385 -0.000384702 -0.005024466 -0.011429526 0.002193085 0.001396872 -0.002942777 0.000634654 0.003283952 -0.000047562 0.001925526 0.000850523 0.001548850 -0.002061769 0.001014522 -0.003080381 -0.002371488 0.001150956 -0.000490749 -0.000137787 0.000911056 0.000428140 0.001089671 0.001208859 0.002071301 -0.000173171 -0.002105258 -0.000926652 -0.000028133 0.001761495 -0.001647737 -0.000018100 0.001465175 -0.001497196 0.000910724 -0.002105758 -0.000126001 0.000800018 0.000087157 0.000688851 -0.001269437 0.000263770 -0.000620034 -0.000138085 -0.002183239 -0.000307642 -0.000651529 0.000693702 -0.001350026 -0.001233295 -0.002371388 -0.000195285 0.000837462 0.000407767 0.002450674 -0.000471645 0.001183299 -0.000544526 0.001240241 0.000092495 0.002089824 -0.001358680 -0.002542334 -0.000845326 0.000178042 0.000436864 0.000729198 0.000584749 -0.000606316 -0.001041472 -0.000645615 -0.001603592 0.000112152 -0.001510403 -0.001444938 -0.000050188 0.001682725 0.001444622 -0.000106583 -0.000446150 -0.000348097 0.002071447 -0.000081502 -0.000030480 -0.001121669 0.000632707 -0.000932490 0.001379019 -0.000449165 -0.000262386 -0.000515132 -0.001898250 0.000460248 -0.001160040 0.001314883 0.015644756 0.003449881 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.648761991572 -965.648762732701 -0.000000741129 -965.648762736984 -0.000000004283 -965.648762740340 -0.000000003356 -965.648762741216 -0.000000000877 -965.648762741276 -0.000000000060 -965.648762741251 0.000000000025 -965.648762741166 0.000000000085 -965.648762741 8 9.613148516499e+02 -5.763571134263e+03 2.078461088395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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) PT79428.400S 2025-01-27T14:21:00.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.156780 -0.321907 -0.409720 0.267323 0.689087 -0.216832 -0.574886 -0.581813 -0.237392 -0.500069 0.174892 -0.449873 -0.648924 -0.772284 -0.073929 0.433323 0.350669 -0.210805 -0.741044 -0.205907 -0.052647 -0.462809 0.161236 0.181261 0.159001 0.158242 0.154997 0.158895 0.157766 0.148730 0.128760 0.224685 0.146409 0.156247 0.157719 0.149816 0.154977 0.167461 0.222782 0.231167 0.204532 0.177654 0.176102 0.181968 0.172085 0.156577 0.153580 0.146118 -0.00000 -19.17466 -19.11899 -19.11875 -10.31063 -10.26447 -10.24431 -10.20811 -10.19913 -10.18776 -10.18758 -10.18430 -10.17800 -10.17772 -10.17767 -10.17614 -10.17055 -10.16159 -10.16159 -10.15836 -10.15649 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2.71568 2.71989 2.73015 2.73830 2.74410 2.75532 2.76191 2.76760 2.77491 2.77995 2.78917 2.79696 2.83283 2.83700 2.84114 2.85555 2.85794 2.87022 2.87455 2.88469 2.88724 2.89498 2.90084 2.90975 2.92647 2.93447 2.94301 2.95782 2.96662 2.96974 2.98832 3.00336 3.01224 3.05091 3.06677 3.08092 3.08489 3.09061 3.09739 3.10526 3.12296 3.13093 3.13549 3.16571 3.16892 3.19315 3.21283 3.21866 3.22759 3.25641 3.26229 3.28034 3.30771 3.34803 3.35538 3.36145 3.37565 3.45452 3.48597 3.54205 3.54690 3.58487 3.62588 3.65706 3.66956 3.67970 3.70169 3.74309 3.76557 3.76808 3.79921 3.80725 3.82421 3.82750 3.83448 3.83920 3.84343 3.85197 3.85604 3.86235 3.90324 3.92650 3.99790 4.04981 4.08200 4.15093 4.19331 4.22412 4.27346 4.28094 4.31290 4.32125 4.40198 4.40667 4.53708 4.57181 4.59784 5.07264 5.09299 5.11590 5.22312 5.29601 5.40309 5.66370 5.73344 5.89843 23.63486 23.69739 23.75880 23.80646 23.83220 23.86783 23.87818 23.89165 23.91141 23.93967 23.94638 23.97468 23.98589 23.99492 23.99659 24.01586 24.20261 24.24925 24.27733 49.93201 50.02032 50.02717 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 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.132555 -0.320382 -0.411528 0.340873 0.628480 -0.234090 -0.576403 -0.587370 -0.242005 -0.490726 0.161342 -0.503767 -0.642435 -0.767008 -0.088169 0.289913 0.568210 -0.148626 -0.654848 -0.291844 -0.068981 -0.489420 0.164033 0.182968 0.159456 0.159502 0.154417 0.160371 0.158789 0.149000 0.131676 0.224745 0.148179 0.158218 0.156598 0.149517 0.161253 0.161784 0.222798 0.233046 0.192304 0.184366 0.171179 0.190461 0.159846 0.160926 0.155009 0.145789 -0.00000 -1.12049501e+00 2.06468769e+00 1.18777087e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8480 5.2479 3.0190 6.6908 -135.4063 -137.3609 -138.2004 23.1461 1.3379 -4.4971 1.5829 -0.3717 -1.2112 23.1461 1.3379 -4.4971 -115.2236 41.1232 11.4406 -48.2555 81.9090 21.6497 2.0032 4.4837 13.2775 -21.4269 -11618.2769 -2015.1937 -1434.1036 553.4104 68.1209 160.9238 -45.6959 -13.4883 -1.8065 -2327.6417 -2163.5863 -589.4375 -76.8802 76.8020 28.2940 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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) 0 1-A -965.6487627 2.491E-9 2.904E-6 1.0146511,-2.6288582,1.6142071,-16.0516138,6.4568992,-2.1956153 C01 [X(C19H26O3)] -1.1490345 -2.3620496 -0.1722938 -0.000006662 -0.000001444 0.000008246 -0.000002114 0.000004009 0.000007143 0.000000077 -0.000001765 0.000001205 0.000006555 0.000005140 -0.000010922 -0.000008986 0.000002464 -0.000000371 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4912,-.3791,.391;-.8656,.5707,1.9224;3.9764,2.6583,.0292;-2.9229,-1.5219,.7079;-3.2258,-.1308,.2053;-1.7981,-.6786,.0875;-2.9497,-1.7599,2.2052;-3.3592,-2.733,-.0955;-4.0007,.1437,-1.0254;-.7259,-.0898,.9095;-4.9307,1.0975,-1.1937;1.6518,.1374,1.0988;-5.6377,1.2624,-2.5154;-5.3669,2.0751,-.1339;1.9159,1.6189,.8218;2.8639,-.5948,.5698;3.8191,.2623,.1514;3.3377,1.6469,.2901;2.8971,-2.0809,.5835;5.1779,-.052,-.4098;5.1457,-.1504,-1.9155;5.4944,-1.2308,-2.6113;-3.3243,.598,1.0015;-1.4749,-.9995,-.8952;-2.6748,-.8718,2.7739;-3.9587,-2.059,2.5078;-2.2646,-2.5692,2.4806;-2.7521,-3.6027,.1761;-4.4051,-2.9725,.1242;-3.2669,-2.5839,-1.1724;-3.7814,-.5001,-1.8735;1.5156,-.0678,2.1633;-5.2973,.5381,-3.2595;-6.7217,1.1459,-2.3938;-5.4767,2.2699,-2.9186;-4.8576,1.9446,.8212;-5.1954,3.1042,-.4721;-6.4451,1.9827,.0443;1.8207,2.2535,1.7042;1.236,2.0022,.0562;2.1033,-2.4764,-.0592;2.697,-2.4543,1.5942;3.8516,-2.4788,.2388;5.8585,.7573,-.12;5.5635,-.9798,.0193;4.7991,.7396,-2.4375;5.4489,-1.2451,-3.6958;5.8416,-2.1373,-2.122; Gaussian 16 GINC-FUENTE APULGAR Optimization Allethrin CONF177 octanol EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4912,-.3791,.391;-.8656,.5707,1.9224;3.9764,2.6583,.0292;-2.9229,-1.5219,.7079;-3.2258,-.1308,.2053;-1.7981,-.6786,.0875;-2.9497,-1.7599,2.2052;-3.3592,-2.733,-.0955;-4.0007,.1437,-1.0254;-.7259,-.0898,.9095;-4.9307,1.0975,-1.1937;1.6518,.1374,1.0988;-5.6377,1.2624,-2.5154;-5.3669,2.0751,-.1339;1.9159,1.6189,.8218;2.8639,-.5948,.5698;3.8191,.2623,.1514;3.3377,1.6469,.2901;2.8971,-2.0809,.5835;5.1779,-.052,-.4098;5.1457,-.1504,-1.9155;5.4944,-1.2308,-2.6113;-3.3243,.598,1.0015;-1.4749,-.9995,-.8952;-2.6748,-.8718,2.7739;-3.9587,-2.059,2.5078;-2.2646,-2.5692,2.4806;-2.7521,-3.6027,.1761;-4.4051,-2.9725,.1242;-3.2669,-2.5839,-1.1724;-3.7814,-.5001,-1.8735;1.5156,-.0678,2.1633;-5.2973,.5381,-3.2595;-6.7217,1.1459,-2.3938;-5.4767,2.2699,-2.9186;-4.8576,1.9446,.8212;-5.1954,3.1042,-.4721;-6.4451,1.9827,.0443;1.8207,2.2535,1.7042;1.236,2.0022,.0562;2.1033,-2.4764,-.0592;2.697,-2.4543,1.5942;3.8516,-2.4788,.2388;5.8585,.7573,-.12;5.5635,-.9798,.0192;4.7991,.7396,-2.4375;5.4489,-1.2451,-3.6958;5.8416,-2.1373,-2.122; Optimization Allethrin CONF177 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 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3542 1.4542 1.2172 1.2243 1.5098 1.5366 1.5163 1.5174 1.5336 1.48 1.0839 1.4738 1.0831 1.0899 1.095 1.0955 1.0948 1.0953 1.0911 1.3428 1.0871 1.5079 1.5064 1.5301 1.5117 1.0926 1.0928 1.097 1.0971 1.0902 1.0968 1.0968 1.5182 1.0911 1.0932 1.3499 1.4865 1.4724 1.5034 1.0953 1.096 1.09 1.5093 1.0964 1.0926 1.3315 1.0885 1.0856 1.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0677 118.0188 120.0952 119.852 115.7675 113.1087 123.5552 113.1588 119.3239 112.4085 116.0088 121.7776 114.968 119.4527 116.9566 114.035 112.5153 109.3952 110.678 108.1057 108.2427 107.7572 110.0714 110.0489 112.9022 107.8235 107.8537 107.9785 126.7721 115.678 117.5496 122.5263 110.7915 126.6821 120.8177 124.9795 114.2027 113.1721 107.3088 107.9378 105.4987 112.321 110.4847 112.2284 110.7638 110.7148 108.2348 108.2227 106.4582 113.7975 110.2855 110.1375 108.0256 107.8707 106.4236 104.0595 113.6825 111.0359 110.744 109.3116 107.9425 111.6087 119.9282 128.4525 109.6652 128.4998 121.8239 125.3442 125.8803 108.7742 109.8407 110.1866 112.4347 106.6031 108.4971 109.0937 111.5159 107.946 110.484 108.9678 110.1128 107.6998 124.658 115.5857 119.7536 121.4482 121.6744 116.8768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.0508 -179.9704 -78.6248 165.4091 46.3202 -142.2007 6.6731 3.1113 151.985 0.2804 145.0616 -140.9364 3.8448 -29.9786 90.1931 -151.2211 40.2173 160.389 -81.0252 -177.6113 -57.4396 61.1462 158.0295 -83.2693 37.452 88.7168 -152.582 -31.8607 -55.0795 63.6217 -175.657 134.2532 -10.033 -6.6117 -150.8979 139.0632 -41.1096 -148.5259 31.3013 -9.0105 170.8167 129.7558 -50.1596 -160.594 19.4906 -15.324 164.7606 179.7392 -0.3843 -0.0852 179.7913 -0.1043 120.9906 -121.1492 -179.9934 -58.8985 58.9617 -0.3668 121.2048 -121.6275 179.517 -58.9114 58.2562 -123.171 116.2618 -5.6823 -6.1361 -126.7034 111.3526 114.2899 -6.2773 -128.2214 126.6512 -54.4381 5.712 -175.3773 -115.9108 62.9999 -174.7235 4.8718 -52.2013 127.394 66.6004 -113.8043 -2.6632 178.5511 178.5422 -0.2435 62.9928 -54.1568 -176.0852 -118.3004 124.55 2.6216 178.0571 -1.5355 -3.0613 177.3461 91.9183 -148.4163 -30.8912 -86.7359 32.9295 150.4547 -120.8858 58.5179 120.0551 -60.5412 2.1358 -178.4605 179.8613 -0.4115 0.4808 -179.792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00116 0.00118 0.00152 0.00160 0.00183 0.00230 0.00273 0.00305 0.00316 0.00692 0.00764 0.01287 0.01415 0.01480 0.01828 0.01921 0.01944 0.01958 0.02103 0.02153 0.02411 0.02415 0.02806 0.02969 0.03132 0.03546 0.03727 0.03931 0.04003 0.04402 0.04459 0.04563 0.04577 0.04688 0.04810 0.05073 0.05279 0.05292 0.05476 0.05587 0.05590 0.05776 0.05828 0.05921 0.06184 0.06375 0.06667 0.06831 0.08243 0.08850 0.09608 0.10294 0.11032 0.11894 0.11956 0.11995 0.12075 0.12127 0.12254 0.12469 0.13064 0.13079 0.13583 0.13688 0.13999 0.14015 0.14126 0.14266 0.14457 0.14594 0.14683 0.14826 0.15670 0.15937 0.16169 0.16999 0.17102 0.17826 0.17995 0.18868 0.18924 0.19782 0.20626 0.20832 0.21252 0.21749 0.22894 0.22974 0.23517 0.24690 0.25658 0.25895 0.27420 0.28302 0.29974 0.30009 0.30721 0.31545 0.31664 0.31769 0.32006 0.32055 0.32242 0.32359 0.32604 0.32715 0.32824 0.32888 0.33148 0.33196 0.33288 0.33490 0.33502 0.33724 0.33840 0.33974 0.34036 0.34079 0.34203 0.34394 0.34477 0.34619 0.34733 0.34765 0.34813 0.35086 0.35161 0.35485 0.35570 0.36122 0.38226 0.44262 0.53727 0.60394 0.62076 0.76300 0.80003 Angle between quadratic step and forces= 74.99 degrees. 1 2 0.00044762 0.00000014 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D110 D111 D112 D113 D114 2.55910 2.74811 2.30022 2.31366 2.85312 2.90377 2.86538 2.86751 2.89818 2.79687 2.04820 2.78507 2.04680 2.05964 2.06933 2.07018 2.06884 2.06975 2.06180 2.53751 2.05438 2.84956 2.84668 2.89142 2.85674 2.06468 2.06504 2.07307 2.07314 2.06019 2.07259 2.07264 2.86892 2.06197 2.06593 2.55087 2.80910 2.78248 2.84092 2.06977 2.07106 2.05981 2.85208 2.07189 2.06463 2.51618 2.05702 2.05142 2.05414 2.04322 2.05982 2.09606 2.09181 2.02052 1.97412 2.15644 1.97499 2.08259 1.96190 2.02474 2.12542 2.00657 2.08484 2.04128 1.99029 1.96376 1.90931 1.93169 1.88680 1.88919 1.88072 1.92111 1.92072 1.97051 1.88188 1.88240 1.88458 2.21259 2.01896 2.05163 2.13849 1.93368 2.21102 2.10867 2.18130 1.99321 1.97523 1.87289 1.88387 1.84130 1.96037 1.92832 1.95875 1.93319 1.93234 1.88905 1.88884 1.85805 1.98614 1.92485 1.92226 1.88540 1.88270 1.85744 1.81618 1.98413 1.93794 1.93285 1.90785 1.88395 1.94794 2.09314 2.24192 1.91402 2.24274 2.12623 2.18767 2.19703 1.89847 1.91708 1.92312 1.96236 1.86057 1.89363 1.90404 1.94632 1.88401 1.92831 1.90185 1.92183 1.87972 2.17569 2.01735 2.09010 2.11967 2.12362 2.03989 -0.00089 -3.14108 -1.37226 2.88693 0.80844 -2.48187 0.11647 0.05430 2.65264 0.00489 2.53180 -2.45981 0.06710 -0.52322 1.57417 -2.63931 0.70192 2.79932 -1.41416 -3.09990 -1.00251 1.06720 2.75814 -1.45332 0.65366 1.54840 -2.66306 -0.55607 -0.96132 1.11041 -3.06579 2.34316 -0.17511 -0.11540 -2.63366 2.42711 -0.71750 -2.59227 0.54631 -0.15726 2.98131 2.26467 -0.87545 -2.80289 0.34018 -0.26745 2.87562 3.13704 -0.00671 -0.00149 3.13795 -0.00182 2.11168 -2.11445 -3.14148 -1.02797 1.02908 -0.00640 2.11542 -2.12280 3.13316 -1.02820 1.01676 -2.14974 2.02915 -0.09917 -0.10710 -2.21139 1.94347 1.99474 -0.10956 -2.23789 2.21048 -0.95012 0.09969 -3.06091 -2.02303 1.09956 -3.04950 0.08503 -0.91108 2.22345 1.16240 -1.98626 -0.04648 3.11630 3.11615 -0.00425 1.09943 -0.94521 -3.07327 -2.06473 2.17381 0.04576 3.10768 -0.02680 -0.05343 3.09527 1.60428 -2.59035 -0.53915 -1.51383 0.57473 2.62593 -2.10985 1.02133 2.09536 -1.05664 0.03728 -3.11472 3.13917 -0.00718 0.00839 -3.13796 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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1.60448 -2.59016 -0.53893 -1.51363 0.57492 2.62614 -2.10964 1.02152 2.09558 -1.05644 0.03748 -3.11455 3.13914 -0.00722 0.00839 -3.13798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.002230 0.000448 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.783705e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1758.1920193036 48 48 48 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 -0.0468962033 PCM SMD-Coulomb. 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0.4606221 0.1119116 0.1076278 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= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.56D-07 NBFU= 639 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= 646 644 644 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.648762741167 -965.648762741 1 9.613148520315e+02 -5.763571135827e+03 2.078461089577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14921 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= 730000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.28D+02 4.64D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.50D+01 1.28D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.58D-01 1.02D-01. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.22D-03 2.61D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.88D-06 1.03D-04. 113 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.62D-09 3.74D-06. 32 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 5.47D-12 1.84D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 6.29D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 868 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.66 Bohr**3. 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1.16861 1.17399 1.19035 1.19641 1.20949 1.22814 1.23397 1.24945 1.26533 1.27520 1.28028 1.30899 1.31935 1.33020 1.33271 1.34587 1.35316 1.36148 1.37963 1.38314 1.39729 1.40674 1.41671 1.42603 1.43510 1.43738 1.44275 1.45503 1.45819 1.46408 1.46631 1.47254 1.47346 1.47957 1.48007 1.49197 1.49904 1.50483 1.51514 1.52149 1.52981 1.53529 1.54297 1.54637 1.55304 1.56355 1.57588 1.58330 1.58422 1.58697 1.59611 1.60098 1.60572 1.61173 1.61998 1.62827 1.62952 1.63981 1.64403 1.64837 1.65297 1.65926 1.66765 1.67738 1.68550 1.69277 1.69362 1.69700 1.70673 1.71478 1.71867 1.71989 1.72709 1.73765 1.74081 1.75094 1.75942 1.76246 1.76604 1.77776 1.78315 1.78622 1.79625 1.80657 1.82134 1.82445 1.83666 1.84542 1.84919 1.86007 1.86735 1.87394 1.88481 1.89007 1.89649 1.90047 1.91015 1.91907 1.92950 1.94834 1.95608 1.96678 1.97473 1.97659 1.99843 2.00436 2.01583 2.03057 2.03887 2.05150 2.05454 2.06301 2.07770 2.08359 2.09689 2.10230 2.11380 2.12274 2.12973 2.13743 2.14699 2.15523 2.16597 2.17906 2.18015 2.18934 2.19156 2.20383 2.22115 2.23030 2.25067 2.26236 2.27418 2.28825 2.29350 2.31222 2.32424 2.32980 2.34727 2.35540 2.36978 2.39156 2.39787 2.41189 2.42623 2.43898 2.44036 2.45007 2.46899 2.47367 2.48110 2.48893 2.50507 2.51045 2.51647 2.52036 2.53094 2.54046 2.54845 2.55167 2.55256 2.55487 2.55848 2.56075 2.56882 2.57882 2.58392 2.59255 2.59929 2.60389 2.61727 2.62107 2.63755 2.63864 2.65235 2.66257 2.66800 2.67058 2.69098 2.69629 2.71568 2.71989 2.73015 2.73830 2.74410 2.75532 2.76191 2.76760 2.77491 2.77995 2.78917 2.79696 2.83283 2.83700 2.84114 2.85555 2.85794 2.87022 2.87455 2.88469 2.88724 2.89498 2.90084 2.90975 2.92647 2.93447 2.94301 2.95782 2.96662 2.96974 2.98832 3.00336 3.01224 3.05091 3.06677 3.08092 3.08489 3.09061 3.09739 3.10526 3.12296 3.13093 3.13549 3.16571 3.16892 3.19315 3.21283 3.21866 3.22759 3.25641 3.26229 3.28034 3.30771 3.34803 3.35538 3.36145 3.37565 3.45452 3.48597 3.54205 3.54690 3.58487 3.62588 3.65706 3.66956 3.67970 3.70169 3.74309 3.76557 3.76808 3.79921 3.80725 3.82421 3.82750 3.83448 3.83920 3.84343 3.85197 3.85604 3.86235 3.90324 3.92650 3.99790 4.04981 4.08200 4.15093 4.19331 4.22412 4.27346 4.28094 4.31290 4.32125 4.40198 4.40667 4.53708 4.57181 4.59784 5.07264 5.09299 5.11590 5.22312 5.29601 5.40309 5.66370 5.73344 5.89843 23.63486 23.69739 23.75880 23.80646 23.83220 23.86783 23.87818 23.89165 23.91141 23.93967 23.94638 23.97468 23.98589 23.99492 23.99659 24.01586 24.20261 24.24925 24.27733 49.93201 50.02032 50.02717 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 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.132555 -0.320382 -0.411528 0.340873 0.628480 -0.234090 -0.576403 -0.587370 -0.242005 -0.490726 0.161342 -0.503767 -0.642435 -0.767008 -0.088169 0.289913 0.568211 -0.148626 -0.654848 -0.291844 -0.068981 -0.489420 0.164033 0.182968 0.159456 0.159502 0.154417 0.160371 0.158789 0.149000 0.131676 0.224745 0.148179 0.158218 0.156598 0.149517 0.161253 0.161784 0.222798 0.233046 0.192304 0.184366 0.171179 0.190461 0.159846 0.160926 0.155009 0.145789 -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 O O O C C C C C C C C C C C C C C C C C C C 0.132555 -0.320382 -0.411528 0.340873 0.792513 -0.051122 -0.103028 -0.119209 -0.110329 -0.490726 0.161342 -0.279022 -0.179440 -0.294455 0.367675 0.289913 0.568211 -0.148626 -0.107000 0.058463 0.091945 -0.188621 -0.00000 -1.12049495e+00 2.06468835e+00 1.18777112e+00 3.51676492e+02 5.12668303e+00 3.30169988e+02 1.04930800e+01 2.21410125e+01 2.89145286e+02 -5.3044 -0.0006 -0.0005 0.0003 4.8457 10.3084 16.4778 22.9834 27.8503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9831 22.8273 27.8182 35.8800 39.5934 54.6268 71.6065 80.6894 88.5155 105.5896 113.5909 128.3474 134.4054 150.8057 164.6111 176.2470 188.7011 209.0607 219.7606 253.2858 259.9986 272.8925 295.0135 309.1957 339.4598 356.5082 362.5551 378.6938 401.4030 426.1146 443.0741 459.8126 479.9014 508.9383 532.1472 549.2669 554.9867 582.1415 615.4895 632.5581 656.4702 709.7023 749.2395 763.7587 787.0675 833.4098 838.4267 868.8210 882.4222 906.2360 927.1162 929.9329 947.2042 953.6470 965.6606 976.0716 980.4035 989.0303 1009.1806 1012.8847 1016.7342 1035.8533 1039.5696 1043.1644 1062.0410 1062.9640 1089.5457 1094.8881 1098.6770 1100.4697 1130.6938 1143.9354 1163.7717 1170.3508 1186.1527 1209.2391 1212.0237 1245.3338 1258.3995 1275.6677 1311.0385 1311.7437 1321.8723 1326.4127 1348.2886 1359.1859 1364.8156 1395.5113 1408.1447 1408.8914 1413.7293 1414.5140 1423.0948 1430.7295 1442.0918 1450.9576 1458.5849 1460.5227 1463.2654 1474.7413 1475.5780 1477.0886 1478.2757 1482.2357 1485.9046 1495.6612 1503.5495 1675.1254 1690.8187 1707.7012 1715.5995 1717.2936 3000.3125 3008.1928 3016.3152 3020.7925 3021.5535 3022.7783 3042.4735 3046.9035 3064.3669 3068.5523 3068.7912 3070.1309 3073.3023 3081.7593 3090.4706 3108.2774 3112.0747 3113.8329 3115.7799 3122.8870 3124.7205 3133.0759 3135.9531 3161.1770 3171.9341 3201.6027 4.2879 4.1663 3.6860 3.6572 3.2566 4.2062 2.4658 3.2910 1.6367 2.1519 3.4774 1.4190 1.7852 2.6415 2.4198 2.2178 1.2677 1.5880 2.0228 1.4431 3.2458 3.0738 4.1221 2.6302 4.2023 2.9219 2.9116 3.4518 2.4886 2.2161 2.5341 2.8100 3.1579 2.6998 2.6111 3.2115 3.0259 3.5437 2.1610 4.0652 3.9286 4.4243 3.4857 3.8120 3.7318 3.4944 3.6417 2.6570 1.6068 2.2725 2.9804 2.2086 1.4262 1.7202 1.4014 2.0219 1.4707 1.5748 1.7459 1.3358 1.7476 1.5998 1.6785 2.0332 2.1240 1.9344 1.8241 2.0936 1.6911 1.6021 1.8777 2.1226 2.1540 2.5555 1.3929 1.9909 2.1845 1.3600 2.4519 1.6319 1.3228 1.9398 1.7434 1.4800 1.4297 2.4976 1.3851 1.3109 1.4948 1.3417 1.3639 1.2950 1.2244 1.1061 1.1794 1.8366 1.0530 1.0449 1.1081 1.0528 1.0894 1.0420 1.0482 1.0706 1.0873 1.0609 1.2078 8.7265 4.6525 10.0357 7.3287 10.0626 1.0383 1.0411 1.0392 1.0389 1.0424 1.0614 1.0998 1.0994 1.0626 1.0932 1.1017 1.0897 1.1016 1.0976 1.1002 1.0990 1.0971 1.1025 1.0591 1.0975 1.0997 1.0924 1.0879 1.0880 1.0880 1.1157 0.0006 0.0013 0.0017 0.0028 0.0030 0.0074 0.0074 0.0126 0.0076 0.0141 0.0264 0.0138 0.0190 0.0354 0.0386 0.0406 0.0266 0.0409 0.0576 0.0545 0.1293 0.1349 0.2114 0.1482 0.2853 0.2188 0.2255 0.2917 0.2363 0.2371 0.2931 0.3500 0.4285 0.4120 0.4356 0.5709 0.5491 0.7076 0.4823 0.9584 0.9975 1.3130 1.1529 1.3101 1.3621 1.4300 1.5083 1.1817 0.7371 1.0996 1.5094 1.1253 0.7539 0.9217 0.7699 1.1349 0.8329 0.9076 1.0476 0.8074 1.0644 1.0114 1.0688 1.3035 1.4115 1.2878 1.2758 1.4787 1.2027 1.1431 1.4144 1.6365 1.7188 2.0623 1.1547 1.7153 1.8907 1.2427 2.2877 1.5647 1.3396 1.9665 1.7948 1.5342 1.5313 2.7185 1.5201 1.5041 1.7464 1.5692 1.6061 1.5266 1.4610 1.3341 1.4451 2.2781 1.3199 1.3132 1.3979 1.3491 1.3975 1.3395 1.3495 1.3858 1.4144 1.3982 1.6087 14.4273 7.8367 17.2434 12.7089 17.4844 5.5067 5.5507 5.5708 5.5854 5.6073 5.7141 5.9983 6.0132 5.8791 6.0649 6.1131 6.0518 6.1301 6.1417 6.1910 6.2560 6.2604 6.2985 6.0577 6.3061 6.3260 6.3179 6.3033 6.4061 6.4493 6.7379 0.2846 2.2574 0.1139 1.3401 1.5410 4.0209 0.5936 1.4761 0.6435 3.2609 4.6286 1.0854 0.4959 2.1193 1.9061 1.0017 3.0785 0.4690 4.0149 3.4972 1.2958 2.4769 9.8105 2.1190 15.8710 0.7116 3.8100 8.0533 1.7081 13.0451 2.3857 7.4292 2.5063 14.7269 4.3951 14.9017 1.6025 2.2576 13.4322 10.6331 2.3122 8.0825 38.3868 49.4121 12.8354 7.4102 36.5716 0.4753 82.9448 12.2809 9.1623 20.6569 117.9810 13.8982 1.1117 22.8926 19.9214 10.4558 119.5192 16.4488 14.6074 64.5021 0.4637 44.6777 0.5274 8.2771 70.9901 51.4678 4.7260 13.2008 335.3608 14.6569 141.3646 541.5851 16.4909 52.5002 95.6487 27.2115 50.9785 4.5209 4.8759 49.3325 40.6650 5.5188 45.4500 65.0772 32.3501 81.7331 62.4957 12.8565 27.5414 17.3302 3.0576 18.4251 3.3362 91.1055 19.3538 0.2942 5.7612 11.1993 29.8831 26.1290 3.9145 10.6614 6.1894 28.2058 4.8983 652.9301 33.4551 377.9360 113.4895 421.6966 47.4613 82.0113 27.3294 78.6347 16.5788 19.2418 21.0636 46.2177 5.1159 0.8386 20.5253 19.8422 74.1266 9.7963 41.8727 26.7531 36.7969 4.3462 13.9977 15.4080 21.1837 11.7895 22.4807 7.1329 8.3256 19.9483 0.00 0.09 -0.02 0.01 0.09 -0.02 -0.10 -0.02 0.00 -0.04 0.04 -0.05 0.02 0.02 -0.01 0.00 0.10 -0.03 -0.09 0.00 -0.08 -0.07 0.06 -0.07 0.06 0.02 0.02 0.00 0.10 -0.02 0.13 -0.06 0.05 0.00 0.06 -0.02 0.16 -0.06 0.08 0.18 -0.16 0.06 -0.04 0.06 -0.03 0.01 0.01 0.00 -0.03 -0.02 0.01 -0.06 0.00 -0.00 0.05 0.01 0.01 -0.04 -0.08 0.04 -0.09 -0.11 0.03 -0.09 -0.14 0.05 0.03 -0.01 0.00 0.01 0.14 -0.02 -0.08 -0.01 -0.06 -0.11 -0.04 -0.08 -0.13 0.03 -0.11 -0.12 0.10 -0.11 -0.09 -0.00 -0.07 -0.02 0.10 -0.05 0.03 0.08 0.01 0.03 0.08 -0.01 0.13 0.01 0.06 0.15 -0.13 0.06 0.24 -0.05 0.12 0.15 -0.16 0.05 0.26 -0.15 0.12 0.17 -0.24 0.04 -0.03 0.08 -0.03 -0.08 0.08 -0.05 0.03 0.05 -0.02 0.12 0.02 -0.00 0.05 -0.04 0.04 -0.05 -0.10 0.04 -0.00 -0.10 0.07 -0.12 -0.10 0.00 -0.12 -0.16 0.04 -0.05 -0.15 0.08 -0.02 -0.00 0.06 0.03 -0.07 0.03 0.07 0.10 -0.15 -0.04 -0.01 -0.09 -0.02 -0.02 -0.01 -0.03 0.01 -0.00 -0.02 -0.08 -0.14 -0.08 0.06 -0.14 -0.05 0.04 0.01 -0.01 -0.03 0.03 -0.04 0.03 0.04 -0.00 0.02 0.08 -0.08 0.09 0.06 -0.01 -0.05 0.05 0.01 0.03 0.03 -0.01 -0.00 0.10 0.02 0.03 0.01 0.04 0.06 -0.05 -0.04 -0.05 0.20 0.04 0.03 -0.03 0.11 -0.06 -0.06 0.12 -0.13 -0.03 0.01 -0.08 -0.00 -0.06 0.07 0.01 -0.00 -0.13 -0.10 -0.01 -0.08 -0.17 -0.02 -0.07 -0.17 -0.10 0.08 -0.18 -0.08 0.03 -0.18 -0.08 0.11 -0.10 -0.07 0.09 0.00 0.01 0.04 0.10 -0.10 0.15 0.05 -0.07 0.10 0.02 -0.08 0.09 0.13 0.01 -0.10 0.03 -0.01 -0.06 0.11 -0.01 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Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4912,-.3791,.391;-.8656,.5707,1.9224;3.9764,2.6583,.0292;-2.9229,-1.5219,.7079;-3.2258,-.1308,.2053;-1.7981,-.6786,.0875;-2.9497,-1.7599,2.2052;-3.3592,-2.733,-.0955;-4.0007,.1437,-1.0254;-.7259,-.0898,.9095;-4.9307,1.0975,-1.1937;1.6518,.1374,1.0988;-5.6377,1.2624,-2.5154;-5.3669,2.0751,-.1339;1.9159,1.6189,.8218;2.8639,-.5948,.5698;3.8191,.2623,.1514;3.3377,1.6469,.2901;2.8971,-2.0809,.5835;5.1779,-.052,-.4098;5.1457,-.1504,-1.9155;5.4944,-1.2308,-2.6113;-3.3243,.598,1.0015;-1.4749,-.9995,-.8952;-2.6748,-.8718,2.7739;-3.9587,-2.059,2.5078;-2.2646,-2.5692,2.4806;-2.7521,-3.6027,.1761;-4.4051,-2.9725,.1242;-3.2669,-2.5839,-1.1724;-3.7814,-.5001,-1.8735;1.5156,-.0678,2.1633;-5.2973,.5381,-3.2595;-6.7217,1.1459,-2.3938;-5.4767,2.2699,-2.9186;-4.8576,1.9446,.8212;-5.1954,3.1042,-.4721;-6.4451,1.9827,.0443;1.8207,2.2535,1.7042;1.236,2.0022,.0562;2.1033,-2.4764,-.0592;2.697,-2.4543,1.5942;3.8516,-2.4788,.2388;5.8585,.7573,-.12;5.5635,-.9798,.0192;4.7991,.7396,-2.4375;5.4489,-1.2451,-3.6958;5.8416,-2.1373,-2.122; 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 Allethrin CONF177 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 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 662 A 640 A 640 1000 662 82 82 1758.1920193036 48 48 48 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 -0.0468962033 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255699 0.000000 4.637167 5.602455 0.000000 3.614213 3.175911 8.095393 0.000000 3.729891 3.001788 7.725409 1.509807 0.000000 2.328713 2.407700 6.669613 1.536610 1.533649 0.000000 4.127685 3.139303 8.498632 1.516296 2.594134 2.641939 0.000000 4.539062 4.604812 9.104542 1.517420 2.622915 2.586695 2.531361 0.000000 4.738832 4.324382 8.430276 2.634448 1.480041 2.601137 3.894210 3.090572 0.000000 1.354219 1.217224 5.517123 2.630300 2.597487 1.473795 3.068136 3.864061 3.810844 0.000000 5.838583 5.149050 9.125176 3.809095 2.524489 3.822202 4.862301 4.283548 1.342792 4.849102 0.000000 1.454238 2.683925 3.592022 4.882026 4.966006 3.686570 5.098820 5.897110 6.038463 2.396038 7.036147 0.000000 6.978938 6.553266 10.042677 5.051015 3.893714 5.028435 6.216415 5.197222 2.480240 6.138766 1.507923 8.213746 0.000000 6.373018 5.172266 9.362890 4.429460 3.092782 4.513033 5.101068 5.210571 2.528155 5.226246 1.506396 7.384833 2.530922 0.000000 2.491396 3.169666 2.440157 5.769858 5.466089 4.428471 6.083093 6.899742 6.371330 3.147405 7.156121 1.530073 8.265637 7.359331 0.000000 2.389195 4.134915 3.480301 5.862231 6.118211 4.687680 6.150641 6.613726 7.086082 3.641063 8.168857 1.511721 9.232843 8.681537 2.421279 0.000000 3.397611 5.017786 2.404205 6.996269 7.056050 5.695860 7.356933 7.782079 7.908717 4.621237 8.891916 2.368629 9.876406 9.367456 2.431409 1.349862 0.000000 3.495294 4.635729 1.224338 7.029253 6.800451 5.641391 7.403027 8.011232 7.605345 4.462304 8.418407 2.403033 9.411488 8.725341 1.518169 2.308224 1.472427 0.000000 2.953231 4.793944 4.892020 5.848107 6.437049 4.925225 6.076052 6.326726 7.424066 4.146948 8.633405 2.595636 9.675959 9.277927 3.835062 1.486511 2.554896 3.765174 0.000000 4.765873 6.507770 2.996957 8.308612 8.426546 7.021774 8.707091 8.953696 9.201295 6.049552 10.203938 3.839945 11.096815 10.760704 3.866415 2.570748 1.503353 2.600498 3.210154 0.000000 5.199692 7.168374 3.610823 8.594519 8.635997 7.246262 9.225313 9.072779 9.194323 6.516164 10.179054 4.623459 10.892155 10.892279 4.588548 3.403011 2.490427 3.371092 3.876538 1.509253 0.000000 5.896706 8.015571 4.939786 9.052763 9.229567 7.795491 9.735562 9.325849 9.724247 7.238106 10.775612 5.513836 11.408327 11.620402 5.719447 4.176456 3.559261 4.620701 4.204132 2.517210 1.331503 0.000000 3.985658 2.625619 7.647927 2.177480 1.083862 2.189560 2.673746 3.507172 2.184527 2.689450 2.765711 4.998332 4.261683 2.764569 5.341729 6.316903 7.201637 6.781437 6.786548 8.643024 8.989459 9.703929 0.000000 2.429982 3.282591 6.629567 2.222473 2.243046 1.083120 3.516437 2.682320 2.775498 2.155353 4.053307 3.878801 5.007051 5.017971 4.615332 4.597307 5.542036 5.618652 4.740288 6.737478 6.752403 7.181224 3.093478 0.000000 3.993060 2.465545 8.014568 2.180081 2.729526 2.832426 1.089914 3.488048 4.150191 2.808149 4.970892 4.748039 6.427352 4.938256 5.575697 5.967609 7.094684 6.975841 6.107887 8.513108 9.147205 9.791066 2.392403 3.862424 0.000000 5.206218 4.101866 9.558382 2.145006 3.091365 3.525826 1.095041 2.755202 4.163810 4.108953 4.960853 6.187690 6.251706 5.104122 7.133045 7.242111 8.451969 8.478725 7.120812 9.798901 10.300435 10.782034 3.119479 4.344197 1.768853 0.000000 4.093572 3.482484 8.502132 2.161566 3.470754 3.085229 1.095492 2.803776 4.760822 3.314117 5.835525 4.957158 7.142745 6.166710 6.145565 5.818186 7.103124 7.345672 5.520961 8.371491 8.949238 9.376592 3.652616 3.805662 1.770750 1.769447 0.000000 4.577840 4.901559 9.192066 2.154381 3.504102 3.077014 2.748075 1.094781 4.127650 4.121137 5.358565 5.851000 6.264159 6.258556 7.033578 6.382935 7.623623 8.040894 5.864770 8.708382 8.869514 9.022193 4.319034 3.091121 3.769962 3.045605 2.572235 0.000000 5.547126 5.321215 10.097744 2.154458 3.077709 3.472676 2.814029 1.095263 3.345991 4.739529 4.310229 6.878047 5.140166 5.144834 7.843578 7.660966 8.837549 9.017556 7.370769 10.032385 10.165761 10.417131 3.832216 3.676639 3.798412 2.591367 3.208839 1.769798 0.000000 4.629118 5.029417 9.021638 2.186673 2.813731 2.715642 3.491048 1.091055 2.828325 4.124506 4.039927 6.062820 4.713605 5.214768 6.964258 6.676720 7.750160 7.978634 6.428955 8.849146 8.788999 8.981210 3.853973 2.407952 4.342277 3.781266 3.788005 1.766738 1.768529 0.000000 4.837158 4.904833 8.589513 2.906059 2.183296 2.794819 4.349124 2.885423 1.087132 4.153299 2.082139 6.225860 2.638988 3.488777 6.649341 7.080894 7.902492 7.744157 7.289622 9.089167 8.934088 9.333764 3.111352 2.554723 4.791852 4.653825 5.053731 3.858285 3.239264 2.257963 0.000000 2.070566 2.477084 4.247520 4.892117 5.130131 3.957617 4.775360 5.997420 6.375088 2.568416 7.360882 1.092583 8.650412 7.565513 2.191961 2.152922 3.076180 3.125507 2.908095 4.475878 5.460860 6.322960 5.021721 4.377833 4.310286 5.835380 4.543974 5.887069 6.902870 6.350578 6.673918 0.000000 6.904709 6.818596 10.065474 5.061856 4.091948 4.992747 6.376144 4.946483 2.613083 6.218776 2.171342 8.212588 1.092775 3.483792 8.357967 9.085875 9.737553 9.401731 9.422154 10.872002 10.551711 10.954982 4.696026 4.750320 6.728160 6.465232 7.197318 5.952098 4.956820 4.269115 2.301485 8.728699 0.000000 7.880824 7.297545 11.072884 5.582957 4.539522 5.807551 6.619868 5.624520 3.206426 6.956205 2.156428 9.128626 1.097019 2.793961 9.228864 10.183202 10.879701 10.423319 10.573499 12.123245 11.947651 12.447120 4.834323 5.863285 6.866897 6.475480 7.578090 6.701589 5.354304 5.228659 3.409631 9.491773 1.774216 0.000000 7.320254 6.898110 9.909655 5.835357 4.537498 5.591234 6.991278 6.122312 3.206791 6.541572 2.155842 8.455903 1.097056 2.793702 8.310469 9.483693 9.993309 9.400854 10.065485 11.189516 10.940734 11.520160 4.774412 5.549545 7.079933 7.105611 7.930006 7.175447 6.155446 5.611686 3.411568 8.954442 1.774110 1.757533 0.000000 5.847624 4.363050 8.898148 3.971538 2.711045 4.096345 4.390794 4.996612 2.718050 4.606261 2.187033 6.761344 3.493874 1.090204 6.781340 8.132293 8.863651 8.217860 8.740556 10.306009 10.580456 11.359143 2.048655 4.801749 4.063229 4.436409 5.463655 5.968386 4.986823 5.197296 3.794289 6.816807 4.338681 3.801201 3.804648 0.000000 6.724305 5.558721 9.196374 5.287547 3.847589 5.115116 5.989222 6.130816 3.240110 5.664545 2.148890 7.625907 2.786214 1.096765 7.379114 8.928688 9.472428 8.690130 9.668969 10.843057 10.936914 11.732076 3.457416 5.555358 5.718275 6.088367 7.035290 7.167420 6.156806 6.046780 4.117578 7.876854 3.790117 3.139629 2.600108 1.769587 0.000000 7.335627 6.054103 10.443453 5.012934 3.854533 5.355298 5.558335 5.637476 3.240635 6.144400 2.147045 8.371260 2.778978 1.096791 8.404985 9.673601 10.407976 9.791644 10.202043 11.808545 11.947365 12.646416 3.545908 5.871938 5.460300 5.346705 6.643222 6.697194 5.359316 5.695173 4.115561 8.489308 3.784088 2.592446 3.130328 1.767869 1.756720 0.000000 3.228418 3.177365 2.759846 6.143945 5.779133 4.930188 6.254222 7.411844 6.766841 3.550720 7.437444 2.207471 8.626404 7.420963 1.091148 3.238597 3.220236 2.160768 4.604579 4.588627 5.471504 6.652853 5.450255 5.310364 5.578604 7.255684 6.367963 7.585537 8.280555 7.586741 7.194848 2.385878 8.845745 9.539011 8.638365 6.743476 7.394963 8.435175 0.000000 2.517396 3.154120 2.817985 5.490043 4.947686 4.048905 6.024256 6.600069 5.660999 2.992235 6.356848 2.176505 7.376241 6.606015 1.093243 3.107754 3.115831 2.144244 4.439446 4.469370 4.879278 5.975098 4.864337 4.155067 5.562351 7.034818 6.247338 6.879946 7.521570 6.543523 5.929583 2.966914 7.471455 8.370282 7.347203 6.141741 6.546546 7.681195 1.766566 0.000000 2.683328 4.693194 5.466394 5.173195 5.828440 4.298235 5.583339 5.468609 6.712438 3.826072 7.971028 2.894310 8.940635 8.747841 4.193134 2.124744 3.238687 4.318254 1.095274 3.931170 4.255845 4.423126 6.327384 3.960243 5.782012 6.596341 5.053494 4.989865 6.529850 5.485433 6.467409 3.329614 8.608064 9.821039 9.389312 8.293071 9.197023 9.642118 5.055882 4.563247 0.000000 3.258792 4.685158 5.497738 5.765213 6.512039 5.062548 5.721935 6.293625 7.646605 4.216169 8.863968 2.838136 10.008511 9.408889 4.218728 2.129604 3.274338 4.351009 1.095959 3.992796 4.860266 5.196970 6.776708 5.071297 5.722945 6.729711 5.041452 5.746496 7.271089 6.575631 7.603542 2.723071 9.819500 10.843349 10.463847 8.776119 9.872042 10.279507 4.790011 4.935615 1.756913 0.000000 3.965362 5.863957 5.142920 6.857754 7.456740 5.931514 7.116229 7.222948 8.374572 5.206793 9.590142 3.524685 10.565468 10.288648 4.569222 2.152797 2.742776 4.157946 1.090004 2.840710 3.425966 3.518429 7.844843 5.643185 7.183505 8.144009 6.514699 6.698904 8.272194 7.257777 8.163316 3.869563 10.249039 11.483215 10.933226 9.785505 10.654766 11.223441 5.354200 5.191722 1.773485 1.780666 0.000000 5.510050 7.029967 2.679233 9.110079 9.133409 7.792901 9.451350 9.856408 9.919675 6.718049 10.847867 4.423379 11.753999 11.302472 4.144106 3.357331 2.116101 2.704516 4.161749 1.096396 2.134393 3.208009 9.252431 7.580667 9.156759 10.545862 9.155006 9.656079 10.923041 9.774688 9.878463 4.975474 11.591281 12.789990 11.773113 10.822729 11.305839 12.365632 4.676640 4.790442 4.956036 4.821688 3.824831 0.000000 5.121227 6.881812 3.969228 8.531490 8.832119 7.368085 8.823889 9.093971 9.686408 6.414127 10.766368 4.208900 11.701235 11.350245 4.549955 2.781882 2.145532 3.453610 2.939397 1.092553 2.146056 2.643349 9.080024 7.097560 8.687277 9.900978 8.358414 8.720814 10.166316 9.053660 9.546707 4.670543 11.446044 12.699136 11.877553 10.853333 11.518466 12.368682 5.225179 5.255537 3.770765 3.587675 2.286013 1.767522 0.000000 5.273475 7.150215 3.231497 8.639249 8.493540 7.204862 9.372591 9.170647 8.932218 6.512721 9.815475 4.772139 10.450161 10.508858 4.439415 3.816928 2.808970 3.224699 4.549588 2.209461 1.088528 2.096751 8.822452 6.690751 9.252772 10.439677 9.221229 9.094297 10.249811 8.815106 8.687888 5.709651 10.131827 11.528048 10.400180 10.262692 10.456777 11.581735 5.321317 4.528577 4.823497 5.556495 4.291712 2.548191 3.094577 0.000000 6.483123 8.644906 5.592852 9.463433 9.576583 8.194779 10.277335 9.631129 9.917401 7.789232 10.930926 6.270382 11.427813 11.861375 6.410354 5.029897 4.441762 5.358021 5.051950 3.506379 2.111778 1.085567 10.120820 7.472849 10.391891 11.298269 9.969932 9.370522 10.708806 9.172033 9.437954 7.154421 10.901970 12.471476 11.503388 11.696274 11.942000 12.879284 7.386778 6.509302 5.092550 6.084363 4.422070 4.118625 3.726237 2.438165 0.000000 6.167120 8.287177 5.577118 9.230570 9.573917 8.085515 9.805827 9.440119 10.162478 7.517628 11.285767 5.753483 11.978637 12.137814 6.179460 4.300171 3.875192 5.138902 3.999097 2.778637 2.115293 1.087004 10.062402 7.505405 9.904585 10.839169 9.331732 9.015569 10.523220 9.168783 9.764459 6.431251 11.512084 12.988117 12.172145 11.823632 12.329317 13.138937 7.077248 6.564412 4.283119 4.878474 3.106512 3.519498 2.449914 3.076208 1.851200 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5382,.4846,-.2157;-.8511,.2874,-1.9818;3.9949,-2.4276,-1.2518;-2.8675,1.6655,.0484;-3.1782,.1943,-.0879;-1.7431,.6336,.2277;-2.9135,2.5221,-1.2019;-3.2787,2.4172,1.3007;-3.9381,-.5781,.9203;-.6894,.4498,-.7863;-4.8759,-1.5087,.6805;1.6826,.3169,-1.0971;-5.5654,-2.2213,1.8165;-5.3381,-1.9364,-.688;1.9345,-1.1413,-1.4859;2.9103,.7475,-.3271;3.862,-.2098,-.3332;3.3634,-1.3996,-1.043;2.9595,2.096,.2964;5.2322,-.1711,.2841;5.223,-.7271,1.6872;5.5936,-.0502,2.7723;-3.2963,-.1228,-1.1176;-1.4021,.5014,1.2472;-2.6566,1.9622,-2.1011;-3.9234,2.9257,-1.3293;-2.2236,3.3688,-1.1164;-2.6662,3.3171,1.417;-4.3251,2.7316,1.2234;-3.1725,1.8208,2.2081;-3.6994,-.3606,1.9583;1.5332,.9588,-1.9684;-5.2063,-1.8869,2.7929;-6.6497,-2.06,1.7759;-5.4095,-3.305,1.7465;-4.8415,-1.4112,-1.5041;-5.1731,-3.0118,-.8262;-6.4178,-1.7727,-.7901;1.8195,-1.3365,-2.5533;1.2617,-1.8132,-.9463;2.1795,2.181,1.0606;2.7488,2.8672,-.4533;3.9232,2.3045,.7612;5.8996,-.7807,-.3364;5.6216,.8497,.287;4.8742,-1.7537,1.7838;5.5641,-.5018,3.7591;5.9435,.9772,2.7123; 0.4606221 0.1119116 0.1076278 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= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.56D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.648762741243 -965.648762741 1 9.613148509209e+02 -5.763571133743e+03 2.078461088604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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. PT383.200S 2025-01-27T16:02:02.000 -19.17466 -19.11899 -19.11875 -10.31063 -10.26447 -10.24431 -10.20811 -10.19913 -10.18776 -10.18758 -10.18430 -10.17800 -10.17772 -10.17767 -10.17614 -10.17055 -10.16159 -10.16159 -10.15836 -10.15649 -10.15623 -10.15575 -1.11464 -1.04869 -1.02848 -0.88515 -0.87227 -0.80688 -0.80265 -0.76188 -0.74798 -0.73461 -0.71011 -0.69101 -0.68700 -0.67997 -0.67083 -0.62978 -0.57837 -0.56429 -0.55933 -0.55415 -0.53609 -0.52120 -0.49900 -0.49326 -0.48496 -0.47320 -0.46849 -0.45916 -0.45280 -0.44955 -0.43912 -0.43118 -0.42973 -0.42667 -0.42276 -0.41704 -0.41298 -0.39983 -0.39803 -0.39402 -0.39040 -0.38407 -0.37929 -0.37821 -0.37063 -0.36857 -0.36504 -0.36353 -0.35434 -0.35203 -0.34717 -0.32867 -0.31946 -0.31893 -0.29508 -0.28252 -0.27258 -0.26609 -0.25887 -0.22743 -0.06036 -0.01622 -0.00328 0.00389 0.01190 0.01457 0.01839 0.02042 0.02603 0.02831 0.03392 0.03751 0.04128 0.04366 0.04583 0.04933 0.05265 0.05569 0.05677 0.05887 0.05965 0.06660 0.07080 0.07292 0.07572 0.07739 0.08031 0.08275 0.08441 0.09144 0.09266 0.09504 0.10077 0.10151 0.10302 0.10867 0.11211 0.11533 0.11996 0.12058 0.12300 0.12848 0.13017 0.13370 0.13473 0.13559 0.13847 0.14536 0.14657 0.15030 0.15218 0.15335 0.16212 0.16257 0.16371 0.16769 0.17123 0.17205 0.17761 0.18003 0.18331 0.18516 0.18999 0.19412 0.19471 0.19788 0.20034 0.20291 0.20382 0.20435 0.20802 0.21013 0.21277 0.21760 0.21863 0.22278 0.22431 0.22697 0.22869 0.23060 0.23422 0.23511 0.23888 0.24072 0.24179 0.24494 0.24814 0.24978 0.25102 0.25899 0.25979 0.26131 0.26576 0.26841 0.26964 0.27144 0.27644 0.28120 0.28343 0.28531 0.28915 0.29241 0.29289 0.29718 0.30001 0.30429 0.30679 0.31085 0.31388 0.31617 0.31875 0.32252 0.32782 0.33287 0.33446 0.33619 0.34359 0.34507 0.35208 0.35389 0.36064 0.36423 0.36971 0.37160 0.37285 0.38092 0.38329 0.38812 0.39400 0.39833 0.40563 0.41174 0.41951 0.42781 0.43112 0.43742 0.44169 0.44555 0.45399 0.45992 0.46559 0.47123 0.47632 0.48165 0.49300 0.49860 0.50202 0.50816 0.51469 0.51777 0.52497 0.53934 0.54374 0.54725 0.55430 0.55967 0.56708 0.57138 0.57271 0.57977 0.59207 0.59359 0.59646 0.60422 0.61139 0.61395 0.62125 0.62750 0.62859 0.63375 0.63619 0.64060 0.64504 0.65077 0.65211 0.65820 0.66200 0.66478 0.66586 0.67122 0.67481 0.68095 0.68377 0.68726 0.69406 0.69491 0.69799 0.70340 0.70425 0.70949 0.71133 0.71524 0.71809 0.72308 0.72684 0.73403 0.73690 0.73925 0.74083 0.74619 0.74948 0.75357 0.75936 0.76427 0.76770 0.77182 0.77709 0.78234 0.79096 0.79743 0.80437 0.81319 0.81640 0.82098 0.82259 0.83302 0.83770 0.84893 0.85035 0.86822 0.88081 0.89175 0.90212 0.90532 0.91171 0.93047 0.93333 0.94718 0.95960 0.96746 0.98628 0.98725 0.99647 1.00967 1.01501 1.02746 1.03275 1.04269 1.05648 1.07898 1.08498 1.09099 1.09659 1.10082 1.10948 1.12587 1.13131 1.14449 1.14995 1.16861 1.17399 1.19035 1.19641 1.20949 1.22814 1.23397 1.24945 1.26533 1.27520 1.28028 1.30899 1.31935 1.33020 1.33271 1.34587 1.35316 1.36148 1.37963 1.38314 1.39729 1.40674 1.41671 1.42603 1.43510 1.43738 1.44275 1.45503 1.45819 1.46408 1.46631 1.47254 1.47346 1.47957 1.48007 1.49197 1.49904 1.50483 1.51514 1.52149 1.52981 1.53529 1.54297 1.54637 1.55304 1.56355 1.57588 1.58330 1.58422 1.58697 1.59611 1.60098 1.60572 1.61173 1.61998 1.62827 1.62952 1.63981 1.64403 1.64837 1.65297 1.65926 1.66765 1.67738 1.68550 1.69277 1.69362 1.69700 1.70673 1.71478 1.71867 1.71989 1.72709 1.73765 1.74081 1.75094 1.75942 1.76246 1.76604 1.77776 1.78315 1.78622 1.79625 1.80657 1.82134 1.82445 1.83666 1.84542 1.84919 1.86007 1.86735 1.87394 1.88481 1.89007 1.89649 1.90047 1.91015 1.91907 1.92950 1.94834 1.95608 1.96678 1.97473 1.97659 1.99843 2.00436 2.01583 2.03057 2.03887 2.05150 2.05454 2.06301 2.07770 2.08359 2.09689 2.10230 2.11380 2.12274 2.12973 2.13743 2.14699 2.15523 2.16597 2.17906 2.18015 2.18934 2.19156 2.20383 2.22115 2.23030 2.25067 2.26236 2.27418 2.28825 2.29350 2.31222 2.32424 2.32980 2.34727 2.35540 2.36978 2.39156 2.39787 2.41189 2.42623 2.43898 2.44036 2.45007 2.46899 2.47367 2.48110 2.48893 2.50507 2.51045 2.51647 2.52036 2.53094 2.54046 2.54845 2.55167 2.55256 2.55487 2.55848 2.56075 2.56882 2.57882 2.58392 2.59255 2.59929 2.60389 2.61727 2.62107 2.63755 2.63864 2.65235 2.66257 2.66800 2.67058 2.69098 2.69629 2.71568 2.71989 2.73015 2.73830 2.74410 2.75532 2.76191 2.76760 2.77491 2.77995 2.78917 2.79696 2.83283 2.83700 2.84114 2.85555 2.85794 2.87022 2.87455 2.88469 2.88724 2.89498 2.90084 2.90975 2.92647 2.93447 2.94301 2.95782 2.96662 2.96974 2.98832 3.00336 3.01224 3.05091 3.06677 3.08092 3.08489 3.09061 3.09739 3.10526 3.12296 3.13093 3.13549 3.16571 3.16892 3.19315 3.21283 3.21866 3.22759 3.25641 3.26229 3.28034 3.30771 3.34803 3.35538 3.36145 3.37565 3.45452 3.48597 3.54205 3.54690 3.58487 3.62588 3.65706 3.66956 3.67970 3.70169 3.74309 3.76557 3.76808 3.79921 3.80725 3.82421 3.82750 3.83448 3.83920 3.84343 3.85197 3.85604 3.86235 3.90324 3.92650 3.99790 4.04981 4.08200 4.15093 4.19331 4.22412 4.27346 4.28094 4.31290 4.32125 4.40198 4.40667 4.53708 4.57181 4.59784 5.07264 5.09299 5.11590 5.22312 5.29601 5.40309 5.66370 5.73344 5.89843 23.63486 23.69739 23.75880 23.80646 23.83220 23.86783 23.87818 23.89165 23.91141 23.93967 23.94638 23.97468 23.98589 23.99492 23.99659 24.01586 24.20261 24.24925 24.27733 49.93201 50.02032 50.02717 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 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.132555 -0.320382 -0.411528 0.340873 0.628480 -0.234090 -0.576403 -0.587370 -0.242006 -0.490726 0.161342 -0.503767 -0.642435 -0.767008 -0.088169 0.289913 0.568210 -0.148626 -0.654848 -0.291844 -0.068981 -0.489420 0.164033 0.182968 0.159456 0.159502 0.154417 0.160371 0.158789 0.149000 0.131676 0.224745 0.148179 0.158218 0.156598 0.149517 0.161253 0.161784 0.222798 0.233046 0.192304 0.184366 0.171179 0.190461 0.159846 0.160926 0.155009 0.145789 0.00000 -2.8480 5.2479 3.0190 6.6908 -135.4063 -137.3609 -138.2004 23.1461 1.3379 -4.4971 1.5829 -0.3717 -1.2112 23.1461 1.3379 -4.4971 -115.2235 41.1232 11.4406 -48.2555 81.9090 21.6497 2.0032 4.4837 13.2775 -21.4269 -11618.2767 -2015.1937 -1434.1036 553.4103 68.1208 160.9237 -45.6959 -13.4884 -1.8065 -2327.6416 -2163.5863 -589.4375 -76.8802 76.8020 28.2940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2025-01-27T00:00:00.000 0 Wavefunction Allethrin CONF177octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6487627 RMSD=3.490e-09 Dipole=-1.1490344,-2.3620488,-0.172294 Quadrupole=1.0146546,-2.6288577,1.6142031,-16.0516094,6.4568993,-2.1956165 PG=C01 [X(C19H26O3)] 0 0.4912113455 -0.3790954943 0.3910150257 0 -0.8656192484 0.570702576 1.9223781271 0 3.9764265293 2.6582867377 0.0292084504 0 -2.9228764098 -1.5219484474 0.7079162126 0 -3.2257738403 -0.1308404678 0.2053336827 0 -1.7981322826 -0.6785994766 0.0875263507 0 -2.9497016907 -1.7599299392 2.2051799051 0 -3.3591616777 -2.733027755 -0.0955177262 0 -4.0006721036 0.1436758733 -1.0253958392 0 -0.7258985907 -0.0897735053 0.9095185543 0 -4.9307137569 1.0974948519 -1.1937440632 0 1.651818939 0.1374280688 1.0988301917 0 -5.6377206641 1.2623997728 -2.5154023231 0 -5.3668578551 2.075063083 -0.1338529963 0 1.9158909543 1.6188533088 0.8217594229 0 2.8639255143 -0.594811666 0.5697516397 0 3.8191061287 0.2623471639 0.1513773265 0 3.3376529212 1.6469026766 0.2901170582 0 2.8971282691 -2.0808883491 0.5834611313 0 5.1779216214 -0.0519625644 -0.4097811486 0 5.1457389538 -0.1504427799 -1.9154740589 0 5.4944210822 -1.2308212717 -2.6112500183 0 -3.3242981233 0.5979788137 1.0014943643 0 -1.4749063954 -0.9995361816 -0.8951608238 0 -2.6747746607 -0.8717646142 2.7739410579 0 -3.9586931111 -2.059020877 2.507829256 0 -2.2646079404 -2.5691914533 2.480578412 0 -2.75210069 -3.6026572561 0.1760849514 0 -4.4050912544 -2.9724822977 0.1242390607 0 -3.2669198209 -2.583855422 -1.1723839426 0 -3.7814057298 -0.5000882438 -1.8735384823 0 1.5156059762 -0.0677901499 2.1632873956 0 -5.2973492951 0.5381005884 -3.2595086677 0 -6.7217378529 1.1459328857 -2.3937718497 0 -5.47666247 2.2698881123 -2.9185891412 0 -4.8576202665 1.9446114975 0.8212409173 0 -5.1954423936 3.1041955047 -0.4720794363 0 -6.4451421753 1.9827239269 0.0442703567 0 1.8206588145 2.2535444013 1.704200864 0 1.2360192583 2.0021794452 0.0562425405 0 2.1033022912 -2.4764044912 -0.0592154919 0 2.696983096 -2.4543380946 1.5942046595 0 3.8515662097 -2.4788429974 0.2388043913 0 5.8585244075 0.7573081907 -0.120047287 0 5.5634758537 -0.9798375424 0.0192501818 0 4.7990648804 0.7396227549 -2.4374833302 0 5.4489485711 -1.245071738 -3.6957706308 0 5.8416126842 -2.1372902277 -2.1220161479 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4912,-.3791,.391;-.8656,.5707,1.9224;3.9764,2.6583,.0292;-2.9229,-1.5219,.7079;-3.2258,-.1308,.2053;-1.7981,-.6786,.0875;-2.9497,-1.7599,2.2052;-3.3592,-2.733,-.0955;-4.0007,.1437,-1.0254;-.7259,-.0898,.9095;-4.9307,1.0975,-1.1937;1.6518,.1374,1.0988;-5.6377,1.2624,-2.5154;-5.3669,2.0751,-.1339;1.9159,1.6189,.8218;2.8639,-.5948,.5698;3.8191,.2623,.1514;3.3377,1.6469,.2901;2.8971,-2.0809,.5835;5.1779,-.052,-.4098;5.1457,-.1504,-1.9155;5.4944,-1.2308,-2.6113;-3.3243,.598,1.0015;-1.4749,-.9995,-.8952;-2.6748,-.8718,2.7739;-3.9587,-2.059,2.5078;-2.2646,-2.5692,2.4806;-2.7521,-3.6027,.1761;-4.4051,-2.9725,.1242;-3.2669,-2.5839,-1.1724;-3.7814,-.5001,-1.8735;1.5156,-.0678,2.1633;-5.2973,.5381,-3.2595;-6.7217,1.1459,-2.3938;-5.4767,2.2699,-2.9186;-4.8576,1.9446,.8212;-5.1954,3.1042,-.4721;-6.4451,1.9827,.0443;1.8207,2.2535,1.7042;1.236,2.0022,.0562;2.1033,-2.4764,-.0592;2.697,-2.4543,1.5942;3.8516,-2.4788,.2388;5.8585,.7573,-.12;5.5635,-.9798,.0192;4.7991,.7396,-2.4375;5.4489,-1.2451,-3.6958;5.8416,-2.1373,-2.122; 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 Allethrin CONF177 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 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 662 A 640 A 640 1000 662 82 82 1758.1920193036 48 48 48 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 -0.0468962033 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255699 0.000000 4.637167 5.602455 0.000000 3.614213 3.175911 8.095393 0.000000 3.729891 3.001788 7.725409 1.509807 0.000000 2.328713 2.407700 6.669613 1.536610 1.533649 0.000000 4.127685 3.139303 8.498632 1.516296 2.594134 2.641939 0.000000 4.539062 4.604812 9.104542 1.517420 2.622915 2.586695 2.531361 0.000000 4.738832 4.324382 8.430276 2.634448 1.480041 2.601137 3.894210 3.090572 0.000000 1.354219 1.217224 5.517123 2.630300 2.597487 1.473795 3.068136 3.864061 3.810844 0.000000 5.838583 5.149050 9.125176 3.809095 2.524489 3.822202 4.862301 4.283548 1.342792 4.849102 0.000000 1.454238 2.683925 3.592022 4.882026 4.966006 3.686570 5.098820 5.897110 6.038463 2.396038 7.036147 0.000000 6.978938 6.553266 10.042677 5.051015 3.893714 5.028435 6.216415 5.197222 2.480240 6.138766 1.507923 8.213746 0.000000 6.373018 5.172266 9.362890 4.429460 3.092782 4.513033 5.101068 5.210571 2.528155 5.226246 1.506396 7.384833 2.530922 0.000000 2.491396 3.169666 2.440157 5.769858 5.466089 4.428471 6.083093 6.899742 6.371330 3.147405 7.156121 1.530073 8.265637 7.359331 0.000000 2.389195 4.134915 3.480301 5.862231 6.118211 4.687680 6.150641 6.613726 7.086082 3.641063 8.168857 1.511721 9.232843 8.681537 2.421279 0.000000 3.397611 5.017786 2.404205 6.996269 7.056050 5.695860 7.356933 7.782079 7.908717 4.621237 8.891916 2.368629 9.876406 9.367456 2.431409 1.349862 0.000000 3.495294 4.635729 1.224338 7.029253 6.800451 5.641391 7.403027 8.011232 7.605345 4.462304 8.418407 2.403033 9.411488 8.725341 1.518169 2.308224 1.472427 0.000000 2.953231 4.793944 4.892020 5.848107 6.437049 4.925225 6.076052 6.326726 7.424066 4.146948 8.633405 2.595636 9.675959 9.277927 3.835062 1.486511 2.554896 3.765174 0.000000 4.765873 6.507770 2.996957 8.308612 8.426546 7.021774 8.707091 8.953696 9.201295 6.049552 10.203938 3.839945 11.096815 10.760704 3.866415 2.570748 1.503353 2.600498 3.210154 0.000000 5.199692 7.168374 3.610823 8.594519 8.635997 7.246262 9.225313 9.072779 9.194323 6.516164 10.179054 4.623459 10.892155 10.892279 4.588548 3.403011 2.490427 3.371092 3.876538 1.509253 0.000000 5.896706 8.015571 4.939786 9.052763 9.229567 7.795491 9.735562 9.325849 9.724247 7.238106 10.775612 5.513836 11.408327 11.620402 5.719447 4.176456 3.559261 4.620701 4.204132 2.517210 1.331503 0.000000 3.985658 2.625619 7.647927 2.177480 1.083862 2.189560 2.673746 3.507172 2.184527 2.689450 2.765711 4.998332 4.261683 2.764569 5.341729 6.316903 7.201637 6.781437 6.786548 8.643024 8.989459 9.703929 0.000000 2.429982 3.282591 6.629567 2.222473 2.243046 1.083120 3.516437 2.682320 2.775498 2.155353 4.053307 3.878801 5.007051 5.017971 4.615332 4.597307 5.542036 5.618652 4.740288 6.737478 6.752403 7.181224 3.093478 0.000000 3.993060 2.465545 8.014568 2.180081 2.729526 2.832426 1.089914 3.488048 4.150191 2.808149 4.970892 4.748039 6.427352 4.938256 5.575697 5.967609 7.094684 6.975841 6.107887 8.513108 9.147205 9.791066 2.392403 3.862424 0.000000 5.206218 4.101866 9.558382 2.145006 3.091365 3.525826 1.095041 2.755202 4.163810 4.108953 4.960853 6.187690 6.251706 5.104122 7.133045 7.242111 8.451969 8.478725 7.120812 9.798901 10.300435 10.782034 3.119479 4.344197 1.768853 0.000000 4.093572 3.482484 8.502132 2.161566 3.470754 3.085229 1.095492 2.803776 4.760822 3.314117 5.835525 4.957158 7.142745 6.166710 6.145565 5.818186 7.103124 7.345672 5.520961 8.371491 8.949238 9.376592 3.652616 3.805662 1.770750 1.769447 0.000000 4.577840 4.901559 9.192066 2.154381 3.504102 3.077014 2.748075 1.094781 4.127650 4.121137 5.358565 5.851000 6.264159 6.258556 7.033578 6.382935 7.623623 8.040894 5.864770 8.708382 8.869514 9.022193 4.319034 3.091121 3.769962 3.045605 2.572235 0.000000 5.547126 5.321215 10.097744 2.154458 3.077709 3.472676 2.814029 1.095263 3.345991 4.739529 4.310229 6.878047 5.140166 5.144834 7.843578 7.660966 8.837549 9.017556 7.370769 10.032385 10.165761 10.417131 3.832216 3.676639 3.798412 2.591367 3.208839 1.769798 0.000000 4.629118 5.029417 9.021638 2.186673 2.813731 2.715642 3.491048 1.091055 2.828325 4.124506 4.039927 6.062820 4.713605 5.214768 6.964258 6.676720 7.750160 7.978634 6.428955 8.849146 8.788999 8.981210 3.853973 2.407952 4.342277 3.781266 3.788005 1.766738 1.768529 0.000000 4.837158 4.904833 8.589513 2.906059 2.183296 2.794819 4.349124 2.885423 1.087132 4.153299 2.082139 6.225860 2.638988 3.488777 6.649341 7.080894 7.902492 7.744157 7.289622 9.089167 8.934088 9.333764 3.111352 2.554723 4.791852 4.653825 5.053731 3.858285 3.239264 2.257963 0.000000 2.070566 2.477084 4.247520 4.892117 5.130131 3.957617 4.775360 5.997420 6.375088 2.568416 7.360882 1.092583 8.650412 7.565513 2.191961 2.152922 3.076180 3.125507 2.908095 4.475878 5.460860 6.322960 5.021721 4.377833 4.310286 5.835380 4.543974 5.887069 6.902870 6.350578 6.673918 0.000000 6.904709 6.818596 10.065474 5.061856 4.091948 4.992747 6.376144 4.946483 2.613083 6.218776 2.171342 8.212588 1.092775 3.483792 8.357967 9.085875 9.737553 9.401731 9.422154 10.872002 10.551711 10.954982 4.696026 4.750320 6.728160 6.465232 7.197318 5.952098 4.956820 4.269115 2.301485 8.728699 0.000000 7.880824 7.297545 11.072884 5.582957 4.539522 5.807551 6.619868 5.624520 3.206426 6.956205 2.156428 9.128626 1.097019 2.793961 9.228864 10.183202 10.879701 10.423319 10.573499 12.123245 11.947651 12.447120 4.834323 5.863285 6.866897 6.475480 7.578090 6.701589 5.354304 5.228659 3.409631 9.491773 1.774216 0.000000 7.320254 6.898110 9.909655 5.835357 4.537498 5.591234 6.991278 6.122312 3.206791 6.541572 2.155842 8.455903 1.097056 2.793702 8.310469 9.483693 9.993309 9.400854 10.065485 11.189516 10.940734 11.520160 4.774412 5.549545 7.079933 7.105611 7.930006 7.175447 6.155446 5.611686 3.411568 8.954442 1.774110 1.757533 0.000000 5.847624 4.363050 8.898148 3.971538 2.711045 4.096345 4.390794 4.996612 2.718050 4.606261 2.187033 6.761344 3.493874 1.090204 6.781340 8.132293 8.863651 8.217860 8.740556 10.306009 10.580456 11.359143 2.048655 4.801749 4.063229 4.436409 5.463655 5.968386 4.986823 5.197296 3.794289 6.816807 4.338681 3.801201 3.804648 0.000000 6.724305 5.558721 9.196374 5.287547 3.847589 5.115116 5.989222 6.130816 3.240110 5.664545 2.148890 7.625907 2.786214 1.096765 7.379114 8.928688 9.472428 8.690130 9.668969 10.843057 10.936914 11.732076 3.457416 5.555358 5.718275 6.088367 7.035290 7.167420 6.156806 6.046780 4.117578 7.876854 3.790117 3.139629 2.600108 1.769587 0.000000 7.335627 6.054103 10.443453 5.012934 3.854533 5.355298 5.558335 5.637476 3.240635 6.144400 2.147045 8.371260 2.778978 1.096791 8.404985 9.673601 10.407976 9.791644 10.202043 11.808545 11.947365 12.646416 3.545908 5.871938 5.460300 5.346705 6.643222 6.697194 5.359316 5.695173 4.115561 8.489308 3.784088 2.592446 3.130328 1.767869 1.756720 0.000000 3.228418 3.177365 2.759846 6.143945 5.779133 4.930188 6.254222 7.411844 6.766841 3.550720 7.437444 2.207471 8.626404 7.420963 1.091148 3.238597 3.220236 2.160768 4.604579 4.588627 5.471504 6.652853 5.450255 5.310364 5.578604 7.255684 6.367963 7.585537 8.280555 7.586741 7.194848 2.385878 8.845745 9.539011 8.638365 6.743476 7.394963 8.435175 0.000000 2.517396 3.154120 2.817985 5.490043 4.947686 4.048905 6.024256 6.600069 5.660999 2.992235 6.356848 2.176505 7.376241 6.606015 1.093243 3.107754 3.115831 2.144244 4.439446 4.469370 4.879278 5.975098 4.864337 4.155067 5.562351 7.034818 6.247338 6.879946 7.521570 6.543523 5.929583 2.966914 7.471455 8.370282 7.347203 6.141741 6.546546 7.681195 1.766566 0.000000 2.683328 4.693194 5.466394 5.173195 5.828440 4.298235 5.583339 5.468609 6.712438 3.826072 7.971028 2.894310 8.940635 8.747841 4.193134 2.124744 3.238687 4.318254 1.095274 3.931170 4.255845 4.423126 6.327384 3.960243 5.782012 6.596341 5.053494 4.989865 6.529850 5.485433 6.467409 3.329614 8.608064 9.821039 9.389312 8.293071 9.197023 9.642118 5.055882 4.563247 0.000000 3.258792 4.685158 5.497738 5.765213 6.512039 5.062548 5.721935 6.293625 7.646605 4.216169 8.863968 2.838136 10.008511 9.408889 4.218728 2.129604 3.274338 4.351009 1.095959 3.992796 4.860266 5.196970 6.776708 5.071297 5.722945 6.729711 5.041452 5.746496 7.271089 6.575631 7.603542 2.723071 9.819500 10.843349 10.463847 8.776119 9.872042 10.279507 4.790011 4.935615 1.756913 0.000000 3.965362 5.863957 5.142920 6.857754 7.456740 5.931514 7.116229 7.222948 8.374572 5.206793 9.590142 3.524685 10.565468 10.288648 4.569222 2.152797 2.742776 4.157946 1.090004 2.840710 3.425966 3.518429 7.844843 5.643185 7.183505 8.144009 6.514699 6.698904 8.272194 7.257777 8.163316 3.869563 10.249039 11.483215 10.933226 9.785505 10.654766 11.223441 5.354200 5.191722 1.773485 1.780666 0.000000 5.510050 7.029967 2.679233 9.110079 9.133409 7.792901 9.451350 9.856408 9.919675 6.718049 10.847867 4.423379 11.753999 11.302472 4.144106 3.357331 2.116101 2.704516 4.161749 1.096396 2.134393 3.208009 9.252431 7.580667 9.156759 10.545862 9.155006 9.656079 10.923041 9.774688 9.878463 4.975474 11.591281 12.789990 11.773113 10.822729 11.305839 12.365632 4.676640 4.790442 4.956036 4.821688 3.824831 0.000000 5.121227 6.881812 3.969228 8.531490 8.832119 7.368085 8.823889 9.093971 9.686408 6.414127 10.766368 4.208900 11.701235 11.350245 4.549955 2.781882 2.145532 3.453610 2.939397 1.092553 2.146056 2.643349 9.080024 7.097560 8.687277 9.900978 8.358414 8.720814 10.166316 9.053660 9.546707 4.670543 11.446044 12.699136 11.877553 10.853333 11.518466 12.368682 5.225179 5.255537 3.770765 3.587675 2.286013 1.767522 0.000000 5.273475 7.150215 3.231497 8.639249 8.493540 7.204862 9.372591 9.170647 8.932218 6.512721 9.815475 4.772139 10.450161 10.508858 4.439415 3.816928 2.808970 3.224699 4.549588 2.209461 1.088528 2.096751 8.822452 6.690751 9.252772 10.439677 9.221229 9.094297 10.249811 8.815106 8.687888 5.709651 10.131827 11.528048 10.400180 10.262692 10.456777 11.581735 5.321317 4.528577 4.823497 5.556495 4.291712 2.548191 3.094577 0.000000 6.483123 8.644906 5.592852 9.463433 9.576583 8.194779 10.277335 9.631129 9.917401 7.789232 10.930926 6.270382 11.427813 11.861375 6.410354 5.029897 4.441762 5.358021 5.051950 3.506379 2.111778 1.085567 10.120820 7.472849 10.391891 11.298269 9.969932 9.370522 10.708806 9.172033 9.437954 7.154421 10.901970 12.471476 11.503388 11.696274 11.942000 12.879284 7.386778 6.509302 5.092550 6.084363 4.422070 4.118625 3.726237 2.438165 0.000000 6.167120 8.287177 5.577118 9.230570 9.573917 8.085515 9.805827 9.440119 10.162478 7.517628 11.285767 5.753483 11.978637 12.137814 6.179460 4.300171 3.875192 5.138902 3.999097 2.778637 2.115293 1.087004 10.062402 7.505405 9.904585 10.839169 9.331732 9.015569 10.523220 9.168783 9.764459 6.431251 11.512084 12.988117 12.172145 11.823632 12.329317 13.138937 7.077248 6.564412 4.283119 4.878474 3.106512 3.519498 2.449914 3.076208 1.851200 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5382,.4846,-.2157;-.8511,.2874,-1.9818;3.9949,-2.4276,-1.2518;-2.8675,1.6655,.0484;-3.1782,.1943,-.0879;-1.7431,.6336,.2277;-2.9135,2.5221,-1.2019;-3.2787,2.4172,1.3007;-3.9381,-.5781,.9203;-.6894,.4498,-.7863;-4.8759,-1.5087,.6805;1.6826,.3169,-1.0971;-5.5654,-2.2213,1.8165;-5.3381,-1.9364,-.688;1.9345,-1.1413,-1.4859;2.9103,.7475,-.3271;3.862,-.2098,-.3332;3.3634,-1.3996,-1.043;2.9595,2.096,.2964;5.2322,-.1711,.2841;5.223,-.7271,1.6872;5.5936,-.0502,2.7723;-3.2963,-.1228,-1.1176;-1.4021,.5014,1.2472;-2.6566,1.9622,-2.1011;-3.9234,2.9257,-1.3293;-2.2236,3.3688,-1.1164;-2.6662,3.3171,1.417;-4.3251,2.7316,1.2234;-3.1725,1.8208,2.2081;-3.6994,-.3606,1.9583;1.5332,.9588,-1.9684;-5.2063,-1.8869,2.7929;-6.6497,-2.06,1.7759;-5.4095,-3.305,1.7465;-4.8415,-1.4112,-1.5041;-5.1731,-3.0118,-.8262;-6.4178,-1.7727,-.7901;1.8195,-1.3365,-2.5533;1.2617,-1.8132,-.9463;2.1795,2.181,1.0606;2.7488,2.8672,-.4533;3.9232,2.3045,.7612;5.8996,-.7807,-.3364;5.6216,.8497,.287;4.8742,-1.7537,1.7838;5.5641,-.5018,3.7591;5.9435,.9772,2.7123; 0.4606221 0.1119116 0.1076278 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= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.56D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.648762741244 -965.648762741 1 9.613148509209e+02 -5.763571133743e+03 2.078461088604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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 4.0043 309.63 0.0009 0.000 80 83 0.43081 81 83 0.51556 82 83 -0.16623 -965.501608780 2 Singlet-A 4.1619 297.90 0.0062 0.000 81 83 0.13042 82 83 0.68685 3 Singlet-A 4.8428 256.02 0.0237 0.000 79 83 -0.38979 80 83 -0.40693 81 83 0.41644 4 Singlet-A 5.0415 245.93 0.1789 0.000 82 84 0.69299 5 Singlet-A 5.2539 235.98 0.2944 0.000 78 83 0.15100 79 83 0.56070 80 83 -0.32176 81 83 0.17764 6 Singlet-A 5.5650 222.79 0.0990 0.000 78 83 0.67541 80 83 0.13821 7 Singlet-A 5.5870 221.92 0.0105 0.000 82 85 -0.13008 82 86 0.58567 82 87 -0.34441 8 Singlet-A 5.7392 216.03 0.0112 0.000 77 83 0.47456 77 84 0.34567 78 84 -0.16084 79 84 -0.16982 80 84 0.22929 81 84 -0.10821 9 Singlet-A 5.7784 214.57 0.0155 0.000 77 83 0.50241 77 84 -0.33036 78 84 0.13477 79 84 0.16873 80 84 -0.22649 81 84 0.12323 10 Singlet-A 5.7882 214.20 0.0026 0.000 82 85 0.68921 82 86 0.12230 PT17378.500S 2025-01-27T16:39:15.000 -19.17466 -19.11899 -19.11875 -10.31063 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1.49197 1.49904 1.50483 1.51514 1.52149 1.52981 1.53529 1.54297 1.54637 1.55304 1.56355 1.57588 1.58330 1.58422 1.58697 1.59611 1.60098 1.60572 1.61173 1.61998 1.62827 1.62952 1.63981 1.64403 1.64837 1.65297 1.65926 1.66765 1.67738 1.68550 1.69277 1.69362 1.69700 1.70673 1.71478 1.71867 1.71989 1.72709 1.73765 1.74081 1.75094 1.75942 1.76246 1.76604 1.77776 1.78315 1.78622 1.79625 1.80657 1.82134 1.82445 1.83666 1.84542 1.84919 1.86007 1.86735 1.87394 1.88481 1.89007 1.89649 1.90047 1.91015 1.91907 1.92950 1.94834 1.95608 1.96678 1.97473 1.97659 1.99843 2.00436 2.01583 2.03057 2.03887 2.05150 2.05454 2.06301 2.07770 2.08359 2.09689 2.10230 2.11380 2.12274 2.12973 2.13743 2.14699 2.15523 2.16597 2.17906 2.18015 2.18934 2.19156 2.20383 2.22115 2.23030 2.25067 2.26236 2.27418 2.28825 2.29350 2.31222 2.32424 2.32980 2.34727 2.35540 2.36978 2.39156 2.39787 2.41189 2.42623 2.43898 2.44036 2.45007 2.46899 2.47367 2.48110 2.48893 2.50507 2.51045 2.51647 2.52036 2.53094 2.54046 2.54845 2.55167 2.55256 2.55487 2.55848 2.56075 2.56882 2.57882 2.58392 2.59255 2.59929 2.60389 2.61727 2.62107 2.63755 2.63864 2.65235 2.66257 2.66800 2.67058 2.69098 2.69629 2.71568 2.71989 2.73015 2.73830 2.74410 2.75532 2.76191 2.76760 2.77491 2.77995 2.78917 2.79696 2.83283 2.83700 2.84114 2.85555 2.85794 2.87022 2.87455 2.88469 2.88724 2.89498 2.90084 2.90975 2.92647 2.93447 2.94301 2.95782 2.96662 2.96974 2.98832 3.00336 3.01224 3.05091 3.06677 3.08092 3.08489 3.09061 3.09739 3.10526 3.12296 3.13093 3.13549 3.16571 3.16892 3.19315 3.21283 3.21866 3.22759 3.25641 3.26229 3.28034 3.30771 3.34803 3.35538 3.36145 3.37565 3.45452 3.48597 3.54205 3.54690 3.58487 3.62588 3.65706 3.66956 3.67970 3.70169 3.74309 3.76557 3.76808 3.79921 3.80725 3.82421 3.82750 3.83448 3.83920 3.84343 3.85197 3.85604 3.86235 3.90324 3.92650 3.99790 4.04981 4.08200 4.15093 4.19331 4.22412 4.27346 4.28094 4.31290 4.32125 4.40198 4.40667 4.53708 4.57181 4.59784 5.07264 5.09299 5.11590 5.22312 5.29601 5.40309 5.66370 5.73344 5.89843 23.63486 23.69739 23.75880 23.80646 23.83220 23.86783 23.87818 23.89165 23.91141 23.93967 23.94638 23.97468 23.98589 23.99492 23.99659 24.01586 24.20261 24.24925 24.27733 49.93201 50.02032 50.02717 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 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.132555 -0.320382 -0.411528 0.340873 0.628480 -0.234090 -0.576403 -0.587370 -0.242006 -0.490726 0.161342 -0.503767 -0.642435 -0.767008 -0.088169 0.289913 0.568210 -0.148626 -0.654848 -0.291844 -0.068981 -0.489420 0.164033 0.182968 0.159456 0.159502 0.154417 0.160371 0.158789 0.149000 0.131676 0.224745 0.148179 0.158218 0.156598 0.149517 0.161253 0.161784 0.222798 0.233046 0.192304 0.184366 0.171179 0.190461 0.159846 0.160926 0.155009 0.145789 -0.00000 -2.8480 5.2479 3.0190 6.6908 -135.4063 -137.3609 -138.2004 23.1461 1.3379 -4.4971 1.5829 -0.3717 -1.2112 23.1461 1.3379 -4.4971 -115.2235 41.1232 11.4406 -48.2555 81.9090 21.6497 2.0032 4.4837 13.2775 -21.4269 -11618.2767 -2015.1937 -1434.1036 553.4103 68.1208 160.9237 -45.6959 -13.4884 -1.8065 -2327.6416 -2163.5863 -589.4375 -76.8802 76.8020 28.2940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2025-01-27T00:00:00.000 0 Electronicspectrum Allethrin CONF177 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6487627 RMSD=2.466e-09 PG=C01 [X(C19H26O3)] 0 0.4912113455 -0.3790954943 0.3910150257 0 -0.8656192484 0.570702576 1.9223781271 0 3.9764265293 2.6582867377 0.0292084504 0 -2.9228764098 -1.5219484474 0.7079162126 0 -3.2257738403 -0.1308404678 0.2053336827 0 -1.7981322826 -0.6785994766 0.0875263507 0 -2.9497016907 -1.7599299392 2.2051799051 0 -3.3591616777 -2.733027755 -0.0955177262 0 -4.0006721036 0.1436758733 -1.0253958392 0 -0.7258985907 -0.0897735053 0.9095185543 0 -4.9307137569 1.0974948519 -1.1937440632 0 1.651818939 0.1374280688 1.0988301917 0 -5.6377206641 1.2623997728 -2.5154023231 0 -5.3668578551 2.075063083 -0.1338529963 0 1.9158909543 1.6188533088 0.8217594229 0 2.8639255143 -0.594811666 0.5697516397 0 3.8191061287 0.2623471639 0.1513773265 0 3.3376529212 1.6469026766 0.2901170582 0 2.8971282691 -2.0808883491 0.5834611313 0 5.1779216214 -0.0519625644 -0.4097811486 0 5.1457389538 -0.1504427799 -1.9154740589 0 5.4944210822 -1.2308212717 -2.6112500183 0 -3.3242981233 0.5979788137 1.0014943643 0 -1.4749063954 -0.9995361816 -0.8951608238 0 -2.6747746607 -0.8717646142 2.7739410579 0 -3.9586931111 -2.059020877 2.507829256 0 -2.2646079404 -2.5691914533 2.480578412 0 -2.75210069 -3.6026572561 0.1760849514 0 -4.4050912544 -2.9724822977 0.1242390607 0 -3.2669198209 -2.583855422 -1.1723839426 0 -3.7814057298 -0.5000882438 -1.8735384823 0 1.5156059762 -0.0677901499 2.1632873956 0 -5.2973492951 0.5381005884 -3.2595086677 0 -6.7217378529 1.1459328857 -2.3937718497 0 -5.47666247 2.2698881123 -2.9185891412 0 -4.8576202665 1.9446114975 0.8212409173 0 -5.1954423936 3.1041955047 -0.4720794363 0 -6.4451421753 1.9827239269 0.0442703567 0 1.8206588145 2.2535444013 1.704200864 0 1.2360192583 2.0021794452 0.0562425405 0 2.1033022912 -2.4764044912 -0.0592154919 0 2.696983096 -2.4543380946 1.5942046595 0 3.8515662097 -2.4788429974 0.2388043913 0 5.8585244075 0.7573081907 -0.120047287 0 5.5634758537 -0.9798375424 0.0192501818 0 4.7990648804 0.7396227549 -2.4374833302 0 5.4489485711 -1.245071738 -3.6957706308 0 5.8416126842 -2.1372902277 -2.1220161479 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4912,-.3791,.391;-.8656,.5707,1.9224;3.9764,2.6583,.0292;-2.9229,-1.5219,.7079;-3.2258,-.1308,.2053;-1.7981,-.6786,.0875;-2.9497,-1.7599,2.2052;-3.3592,-2.733,-.0955;-4.0007,.1437,-1.0254;-.7259,-.0898,.9095;-4.9307,1.0975,-1.1937;1.6518,.1374,1.0988;-5.6377,1.2624,-2.5154;-5.3669,2.0751,-.1339;1.9159,1.6189,.8218;2.8639,-.5948,.5698;3.8191,.2623,.1514;3.3377,1.6469,.2901;2.8971,-2.0809,.5835;5.1779,-.052,-.4098;5.1457,-.1504,-1.9155;5.4944,-1.2308,-2.6113;-3.3243,.598,1.0015;-1.4749,-.9995,-.8952;-2.6748,-.8718,2.7739;-3.9587,-2.059,2.5078;-2.2646,-2.5692,2.4806;-2.7521,-3.6027,.1761;-4.4051,-2.9725,.1242;-3.2669,-2.5839,-1.1724;-3.7814,-.5001,-1.8735;1.5156,-.0678,2.1633;-5.2973,.5381,-3.2595;-6.7217,1.1459,-2.3938;-5.4767,2.2699,-2.9186;-4.8576,1.9446,.8212;-5.1954,3.1042,-.4721;-6.4451,1.9827,.0443;1.8207,2.2535,1.7042;1.236,2.0022,.0562;2.1033,-2.4764,-.0592;2.697,-2.4543,1.5942;3.8516,-2.4788,.2388;5.8585,.7573,-.12;5.5635,-.9798,.0192;4.7991,.7396,-2.4375;5.4489,-1.2451,-3.6958;5.8416,-2.1373,-2.122; 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 Allethrin CONF177 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 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1224 A 1092 A 1092 1562 1224 82 82 1758.1920193036 48 48 48 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 -0.0468962033 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255699 0.000000 4.637167 5.602455 0.000000 3.614213 3.175911 8.095393 0.000000 3.729891 3.001788 7.725409 1.509807 0.000000 2.328713 2.407700 6.669613 1.536610 1.533649 0.000000 4.127685 3.139303 8.498632 1.516296 2.594134 2.641939 0.000000 4.539062 4.604812 9.104542 1.517420 2.622915 2.586695 2.531361 0.000000 4.738832 4.324382 8.430276 2.634448 1.480041 2.601137 3.894210 3.090572 0.000000 1.354219 1.217224 5.517123 2.630300 2.597487 1.473795 3.068136 3.864061 3.810844 0.000000 5.838583 5.149050 9.125176 3.809095 2.524489 3.822202 4.862301 4.283548 1.342792 4.849102 0.000000 1.454238 2.683925 3.592022 4.882026 4.966006 3.686570 5.098820 5.897110 6.038463 2.396038 7.036147 0.000000 6.978938 6.553266 10.042677 5.051015 3.893714 5.028435 6.216415 5.197222 2.480240 6.138766 1.507923 8.213746 0.000000 6.373018 5.172266 9.362890 4.429460 3.092782 4.513033 5.101068 5.210571 2.528155 5.226246 1.506396 7.384833 2.530922 0.000000 2.491396 3.169666 2.440157 5.769858 5.466089 4.428471 6.083093 6.899742 6.371330 3.147405 7.156121 1.530073 8.265637 7.359331 0.000000 2.389195 4.134915 3.480301 5.862231 6.118211 4.687680 6.150641 6.613726 7.086082 3.641063 8.168857 1.511721 9.232843 8.681537 2.421279 0.000000 3.397611 5.017786 2.404205 6.996269 7.056050 5.695860 7.356933 7.782079 7.908717 4.621237 8.891916 2.368629 9.876406 9.367456 2.431409 1.349862 0.000000 3.495294 4.635729 1.224338 7.029253 6.800451 5.641391 7.403027 8.011232 7.605345 4.462304 8.418407 2.403033 9.411488 8.725341 1.518169 2.308224 1.472427 0.000000 2.953231 4.793944 4.892020 5.848107 6.437049 4.925225 6.076052 6.326726 7.424066 4.146948 8.633405 2.595636 9.675959 9.277927 3.835062 1.486511 2.554896 3.765174 0.000000 4.765873 6.507770 2.996957 8.308612 8.426546 7.021774 8.707091 8.953696 9.201295 6.049552 10.203938 3.839945 11.096815 10.760704 3.866415 2.570748 1.503353 2.600498 3.210154 0.000000 5.199692 7.168374 3.610823 8.594519 8.635997 7.246262 9.225313 9.072779 9.194323 6.516164 10.179054 4.623459 10.892155 10.892279 4.588548 3.403011 2.490427 3.371092 3.876538 1.509253 0.000000 5.896706 8.015571 4.939786 9.052763 9.229567 7.795491 9.735562 9.325849 9.724247 7.238106 10.775612 5.513836 11.408327 11.620402 5.719447 4.176456 3.559261 4.620701 4.204132 2.517210 1.331503 0.000000 3.985658 2.625619 7.647927 2.177480 1.083862 2.189560 2.673746 3.507172 2.184527 2.689450 2.765711 4.998332 4.261683 2.764569 5.341729 6.316903 7.201637 6.781437 6.786548 8.643024 8.989459 9.703929 0.000000 2.429982 3.282591 6.629567 2.222473 2.243046 1.083120 3.516437 2.682320 2.775498 2.155353 4.053307 3.878801 5.007051 5.017971 4.615332 4.597307 5.542036 5.618652 4.740288 6.737478 6.752403 7.181224 3.093478 0.000000 3.993060 2.465545 8.014568 2.180081 2.729526 2.832426 1.089914 3.488048 4.150191 2.808149 4.970892 4.748039 6.427352 4.938256 5.575697 5.967609 7.094684 6.975841 6.107887 8.513108 9.147205 9.791066 2.392403 3.862424 0.000000 5.206218 4.101866 9.558382 2.145006 3.091365 3.525826 1.095041 2.755202 4.163810 4.108953 4.960853 6.187690 6.251706 5.104122 7.133045 7.242111 8.451969 8.478725 7.120812 9.798901 10.300435 10.782034 3.119479 4.344197 1.768853 0.000000 4.093572 3.482484 8.502132 2.161566 3.470754 3.085229 1.095492 2.803776 4.760822 3.314117 5.835525 4.957158 7.142745 6.166710 6.145565 5.818186 7.103124 7.345672 5.520961 8.371491 8.949238 9.376592 3.652616 3.805662 1.770750 1.769447 0.000000 4.577840 4.901559 9.192066 2.154381 3.504102 3.077014 2.748075 1.094781 4.127650 4.121137 5.358565 5.851000 6.264159 6.258556 7.033578 6.382935 7.623623 8.040894 5.864770 8.708382 8.869514 9.022193 4.319034 3.091121 3.769962 3.045605 2.572235 0.000000 5.547126 5.321215 10.097744 2.154458 3.077709 3.472676 2.814029 1.095263 3.345991 4.739529 4.310229 6.878047 5.140166 5.144834 7.843578 7.660966 8.837549 9.017556 7.370769 10.032385 10.165761 10.417131 3.832216 3.676639 3.798412 2.591367 3.208839 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9.737553 9.401731 9.422154 10.872002 10.551711 10.954982 4.696026 4.750320 6.728160 6.465232 7.197318 5.952098 4.956820 4.269115 2.301485 8.728699 0.000000 7.880824 7.297545 11.072884 5.582957 4.539522 5.807551 6.619868 5.624520 3.206426 6.956205 2.156428 9.128626 1.097019 2.793961 9.228864 10.183202 10.879701 10.423319 10.573499 12.123245 11.947651 12.447120 4.834323 5.863285 6.866897 6.475480 7.578090 6.701589 5.354304 5.228659 3.409631 9.491773 1.774216 0.000000 7.320254 6.898110 9.909655 5.835357 4.537498 5.591234 6.991278 6.122312 3.206791 6.541572 2.155842 8.455903 1.097056 2.793702 8.310469 9.483693 9.993309 9.400854 10.065485 11.189516 10.940734 11.520160 4.774412 5.549545 7.079933 7.105611 7.930006 7.175447 6.155446 5.611686 3.411568 8.954442 1.774110 1.757533 0.000000 5.847624 4.363050 8.898148 3.971538 2.711045 4.096345 4.390794 4.996612 2.718050 4.606261 2.187033 6.761344 3.493874 1.090204 6.781340 8.132293 8.863651 8.217860 8.740556 10.306009 10.580456 11.359143 2.048655 4.801749 4.063229 4.436409 5.463655 5.968386 4.986823 5.197296 3.794289 6.816807 4.338681 3.801201 3.804648 0.000000 6.724305 5.558721 9.196374 5.287547 3.847589 5.115116 5.989222 6.130816 3.240110 5.664545 2.148890 7.625907 2.786214 1.096765 7.379114 8.928688 9.472428 8.690130 9.668969 10.843057 10.936914 11.732076 3.457416 5.555358 5.718275 6.088367 7.035290 7.167420 6.156806 6.046780 4.117578 7.876854 3.790117 3.139629 2.600108 1.769587 0.000000 7.335627 6.054103 10.443453 5.012934 3.854533 5.355298 5.558335 5.637476 3.240635 6.144400 2.147045 8.371260 2.778978 1.096791 8.404985 9.673601 10.407976 9.791644 10.202043 11.808545 11.947365 12.646416 3.545908 5.871938 5.460300 5.346705 6.643222 6.697194 5.359316 5.695173 4.115561 8.489308 3.784088 2.592446 3.130328 1.767869 1.756720 0.000000 3.228418 3.177365 2.759846 6.143945 5.779133 4.930188 6.254222 7.411844 6.766841 3.550720 7.437444 2.207471 8.626404 7.420963 1.091148 3.238597 3.220236 2.160768 4.604579 4.588627 5.471504 6.652853 5.450255 5.310364 5.578604 7.255684 6.367963 7.585537 8.280555 7.586741 7.194848 2.385878 8.845745 9.539011 8.638365 6.743476 7.394963 8.435175 0.000000 2.517396 3.154120 2.817985 5.490043 4.947686 4.048905 6.024256 6.600069 5.660999 2.992235 6.356848 2.176505 7.376241 6.606015 1.093243 3.107754 3.115831 2.144244 4.439446 4.469370 4.879278 5.975098 4.864337 4.155067 5.562351 7.034818 6.247338 6.879946 7.521570 6.543523 5.929583 2.966914 7.471455 8.370282 7.347203 6.141741 6.546546 7.681195 1.766566 0.000000 2.683328 4.693194 5.466394 5.173195 5.828440 4.298235 5.583339 5.468609 6.712438 3.826072 7.971028 2.894310 8.940635 8.747841 4.193134 2.124744 3.238687 4.318254 1.095274 3.931170 4.255845 4.423126 6.327384 3.960243 5.782012 6.596341 5.053494 4.989865 6.529850 5.485433 6.467409 3.329614 8.608064 9.821039 9.389312 8.293071 9.197023 9.642118 5.055882 4.563247 0.000000 3.258792 4.685158 5.497738 5.765213 6.512039 5.062548 5.721935 6.293625 7.646605 4.216169 8.863968 2.838136 10.008511 9.408889 4.218728 2.129604 3.274338 4.351009 1.095959 3.992796 4.860266 5.196970 6.776708 5.071297 5.722945 6.729711 5.041452 5.746496 7.271089 6.575631 7.603542 2.723071 9.819500 10.843349 10.463847 8.776119 9.872042 10.279507 4.790011 4.935615 1.756913 0.000000 3.965362 5.863957 5.142920 6.857754 7.456740 5.931514 7.116229 7.222948 8.374572 5.206793 9.590142 3.524685 10.565468 10.288648 4.569222 2.152797 2.742776 4.157946 1.090004 2.840710 3.425966 3.518429 7.844843 5.643185 7.183505 8.144009 6.514699 6.698904 8.272194 7.257777 8.163316 3.869563 10.249039 11.483215 10.933226 9.785505 10.654766 11.223441 5.354200 5.191722 1.773485 1.780666 0.000000 5.510050 7.029967 2.679233 9.110079 9.133409 7.792901 9.451350 9.856408 9.919675 6.718049 10.847867 4.423379 11.753999 11.302472 4.144106 3.357331 2.116101 2.704516 4.161749 1.096396 2.134393 3.208009 9.252431 7.580667 9.156759 10.545862 9.155006 9.656079 10.923041 9.774688 9.878463 4.975474 11.591281 12.789990 11.773113 10.822729 11.305839 12.365632 4.676640 4.790442 4.956036 4.821688 3.824831 0.000000 5.121227 6.881812 3.969228 8.531490 8.832119 7.368085 8.823889 9.093971 9.686408 6.414127 10.766368 4.208900 11.701235 11.350245 4.549955 2.781882 2.145532 3.453610 2.939397 1.092553 2.146056 2.643349 9.080024 7.097560 8.687277 9.900978 8.358414 8.720814 10.166316 9.053660 9.546707 4.670543 11.446044 12.699136 11.877553 10.853333 11.518466 12.368682 5.225179 5.255537 3.770765 3.587675 2.286013 1.767522 0.000000 5.273475 7.150215 3.231497 8.639249 8.493540 7.204862 9.372591 9.170647 8.932218 6.512721 9.815475 4.772139 10.450161 10.508858 4.439415 3.816928 2.808970 3.224699 4.549588 2.209461 1.088528 2.096751 8.822452 6.690751 9.252772 10.439677 9.221229 9.094297 10.249811 8.815106 8.687888 5.709651 10.131827 11.528048 10.400180 10.262692 10.456777 11.581735 5.321317 4.528577 4.823497 5.556495 4.291712 2.548191 3.094577 0.000000 6.483123 8.644906 5.592852 9.463433 9.576583 8.194779 10.277335 9.631129 9.917401 7.789232 10.930926 6.270382 11.427813 11.861375 6.410354 5.029897 4.441762 5.358021 5.051950 3.506379 2.111778 1.085567 10.120820 7.472849 10.391891 11.298269 9.969932 9.370522 10.708806 9.172033 9.437954 7.154421 10.901970 12.471476 11.503388 11.696274 11.942000 12.879284 7.386778 6.509302 5.092550 6.084363 4.422070 4.118625 3.726237 2.438165 0.000000 6.167120 8.287177 5.577118 9.230570 9.573917 8.085515 9.805827 9.440119 10.162478 7.517628 11.285767 5.753483 11.978637 12.137814 6.179460 4.300171 3.875192 5.138902 3.999097 2.778637 2.115293 1.087004 10.062402 7.505405 9.904585 10.839169 9.331732 9.015569 10.523220 9.168783 9.764459 6.431251 11.512084 12.988117 12.172145 11.823632 12.329317 13.138937 7.077248 6.564412 4.283119 4.878474 3.106512 3.519498 2.449914 3.076208 1.851200 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5382,.4846,-.2157;-.8511,.2874,-1.9818;3.9949,-2.4276,-1.2518;-2.8675,1.6655,.0484;-3.1782,.1943,-.0879;-1.7431,.6336,.2277;-2.9135,2.5221,-1.2019;-3.2787,2.4172,1.3007;-3.9381,-.5781,.9203;-.6894,.4498,-.7863;-4.8759,-1.5087,.6805;1.6826,.3169,-1.0971;-5.5654,-2.2213,1.8165;-5.3381,-1.9364,-.688;1.9345,-1.1413,-1.4859;2.9103,.7475,-.3271;3.862,-.2098,-.3332;3.3634,-1.3996,-1.043;2.9595,2.096,.2964;5.2322,-.1711,.2841;5.223,-.7271,1.6872;5.5936,-.0502,2.7723;-3.2963,-.1228,-1.1176;-1.4021,.5014,1.2472;-2.6566,1.9622,-2.1011;-3.9234,2.9257,-1.3293;-2.2236,3.3688,-1.1164;-2.6662,3.3171,1.417;-4.3251,2.7316,1.2234;-3.1725,1.8208,2.2081;-3.6994,-.3606,1.9583;1.5332,.9588,-1.9684;-5.2063,-1.8869,2.7929;-6.6497,-2.06,1.7759;-5.4095,-3.305,1.7465;-4.8415,-1.4112,-1.5041;-5.1731,-3.0118,-.8262;-6.4178,-1.7727,-.7901;1.8195,-1.3365,-2.5533;1.2617,-1.8132,-.9463;2.1795,2.181,1.0606;2.7488,2.8672,-.4533;3.9232,2.3045,.7612;5.8996,-.7807,-.3364;5.6216,.8497,.287;4.8742,-1.7537,1.7838;5.5641,-.5018,3.7591;5.9435,.9772,2.7123; 0.4606221 0.1119116 0.1076278 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= 1092 RedAO= T EigKep= 1.01D-06 NBF= 1092 NBsUse= 1091 1.00D-06 EigRej= 3.61D-07 NBFU= 1091 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= 1174 1166 1174 1174 1174 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.655535656489 -965.711614765775 -0.056079109286 -965.711661333308 -0.000046567533 -965.711826079563 -0.000164746255 -965.711847847085 -0.000021767522 -965.711851491386 -0.000003644301 -965.711851634392 -0.000000143006 -965.711851667597 -0.000000033205 -965.711851668472 -0.000000000874 -965.711851668767 -0.000000000295 -965.711851668566 0.000000000201 -965.711851668747 -0.000000000181 -965.711851669 12 9.610645428059e+02 -5.763623397265e+03 2.078700571314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321603134 LenY= 11320103734 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. PT13954.400S 2025-01-27T17:08:25.000 -19.17378 -19.11771 -19.11689 -10.30713 -10.26188 -10.24219 -10.20684 -10.19814 -10.18643 -10.18604 -10.18304 -10.17701 -10.17655 -10.17587 -10.17554 -10.16932 -10.16072 -10.16068 -10.15720 -10.15535 -10.15510 -10.15452 -1.11059 -1.04494 -1.02464 -0.88346 -0.87011 -0.80582 -0.80142 -0.76062 -0.74646 -0.73358 -0.70884 -0.69026 -0.68638 -0.67859 -0.66953 -0.62840 -0.57680 -0.56349 -0.55818 -0.55289 -0.53516 -0.51994 -0.49784 -0.49188 -0.48389 -0.47217 -0.46757 -0.45796 -0.45181 -0.44879 -0.43809 -0.43062 -0.42922 -0.42599 -0.42213 -0.41659 -0.41225 -0.39874 -0.39735 -0.39333 -0.38919 -0.38349 -0.37907 -0.37775 -0.36993 -0.36802 -0.36410 -0.36289 -0.35367 -0.35151 -0.34631 -0.32811 -0.31890 -0.31830 -0.29414 -0.28217 -0.27239 -0.26549 -0.25839 -0.22742 -0.05958 -0.01529 -0.00377 0.00264 0.01074 0.01412 0.01721 0.01903 0.02483 0.02705 0.03277 0.03635 0.04021 0.04273 0.04455 0.04799 0.05148 0.05454 0.05579 0.05770 0.05812 0.06517 0.06906 0.07163 0.07411 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0.44113 0.44422 0.44985 0.45234 0.45435 0.45601 0.45900 0.46254 0.46469 0.47023 0.47284 0.47834 0.47949 0.48308 0.48756 0.48937 0.49852 0.50225 0.50303 0.50937 0.51933 0.52157 0.52300 0.52510 0.52868 0.53714 0.54105 0.54350 0.54461 0.54722 0.55191 0.55467 0.55618 0.56006 0.56512 0.56630 0.56761 0.57271 0.57402 0.58127 0.58327 0.58624 0.58901 0.59216 0.59728 0.60023 0.60348 0.60690 0.61004 0.61635 0.61842 0.62147 0.62529 0.62919 0.62967 0.63280 0.63600 0.63952 0.64267 0.64829 0.65115 0.65446 0.65708 0.65996 0.66382 0.66541 0.67061 0.67646 0.67777 0.68095 0.68455 0.68674 0.68918 0.69369 0.69852 0.70238 0.70431 0.71010 0.71466 0.71555 0.72171 0.72474 0.72698 0.73164 0.73917 0.74154 0.74387 0.74816 0.75124 0.75458 0.76057 0.76598 0.76851 0.77236 0.77546 0.77700 0.78025 0.78981 0.79711 0.80044 0.80673 0.80878 0.81721 0.82306 0.82404 0.82933 0.83988 0.84673 0.84881 0.85586 0.86211 0.86792 0.87459 0.87583 0.88052 0.88599 0.89169 0.89709 0.89992 0.90855 0.91401 0.91507 0.91711 0.92259 0.92394 0.92944 0.94238 0.94916 0.95520 0.95869 0.97264 0.97771 0.98149 0.98446 0.99111 0.99508 1.00054 1.00387 1.00904 1.01099 1.01825 1.02125 1.02847 1.03367 1.04093 1.04707 1.04972 1.05119 1.05856 1.05939 1.06630 1.06827 1.07389 1.07540 1.08294 1.08445 1.09468 1.09753 1.10632 1.10935 1.11503 1.11706 1.12039 1.12350 1.12535 1.12758 1.12856 1.13573 1.14101 1.14349 1.14867 1.15154 1.15403 1.15871 1.16524 1.16599 1.17650 1.18102 1.18223 1.18698 1.19354 1.19600 1.20391 1.20583 1.21007 1.21856 1.21992 1.22374 1.22710 1.23183 1.24001 1.24264 1.24755 1.25259 1.26033 1.26433 1.26841 1.26937 1.27609 1.27982 1.28267 1.28726 1.29131 1.29747 1.29937 1.30266 1.30747 1.31430 1.31796 1.32162 1.33162 1.33634 1.33944 1.34447 1.34801 1.35099 1.35863 1.36199 1.36810 1.37050 1.37206 1.37388 1.37983 1.38182 1.38569 1.38814 1.39378 1.39851 1.40249 1.40948 1.41113 1.41927 1.42452 1.42932 1.43091 1.43943 1.44429 1.44571 1.45468 1.45706 1.46050 1.46471 1.47204 1.47467 1.47733 1.48457 1.48674 1.49160 1.49778 1.50796 1.51279 1.51580 1.52100 1.52502 1.53786 1.54031 1.54532 1.54820 1.55141 1.55779 1.56062 1.57037 1.57217 1.57551 1.59034 1.59137 1.60074 1.60682 1.60969 1.61368 1.61807 1.62533 1.63688 1.64205 1.65001 1.65313 1.65943 1.67252 1.67441 1.68459 1.69024 1.69351 1.70230 1.70882 1.71599 1.72256 1.72962 1.73463 1.74617 1.75385 1.75628 1.76209 1.77813 1.78106 1.78631 1.79659 1.80338 1.81004 1.82580 1.83374 1.84503 1.85324 1.86031 1.86915 1.87236 1.87476 1.87824 1.88716 1.89653 1.90902 1.91628 1.91915 1.93063 1.93340 1.94259 1.95657 1.96247 1.96659 1.97335 1.97719 1.97785 1.99867 2.00528 2.00625 2.02539 2.02793 2.03352 2.04297 2.05408 2.06473 2.06670 2.08265 2.09489 2.09587 2.11172 2.11786 2.12509 2.13586 2.14547 2.15078 2.16113 2.16161 2.16642 2.17496 2.18104 2.18539 2.20213 2.21032 2.21760 2.22177 2.22560 2.23482 2.24274 2.26449 2.27214 2.27713 2.28224 2.30569 2.31005 2.31184 2.31682 2.33411 2.34272 2.35452 2.37400 2.38355 2.38854 2.40740 2.41907 2.42380 2.42961 2.44396 2.45110 2.46749 2.47241 2.48716 2.50643 2.51741 2.52196 2.53259 2.55100 2.58517 2.59943 2.60630 2.61935 2.64463 2.65672 2.67078 2.69107 2.69212 2.70768 2.71634 2.74461 2.76233 2.77776 2.78651 2.79285 2.80231 2.80852 2.81729 2.82427 2.83068 2.83596 2.84426 2.85109 2.86051 2.86421 2.86521 2.87621 2.88236 2.89330 2.89913 2.90894 2.91623 2.92133 2.92893 2.93514 2.94476 2.94955 2.95684 2.96302 2.96367 2.97138 2.97367 2.98213 2.98733 2.98810 2.99974 3.00664 3.00976 3.01287 3.01769 3.02273 3.02674 3.03260 3.03522 3.03883 3.05481 3.05712 3.06804 3.07314 3.08115 3.09188 3.09262 3.09573 3.10548 3.11940 3.13280 3.13941 3.14319 3.14590 3.15281 3.16331 3.16917 3.18051 3.18276 3.19160 3.19544 3.20034 3.21116 3.21631 3.22249 3.23352 3.23664 3.24267 3.24554 3.25363 3.25589 3.25973 3.26736 3.27202 3.27346 3.27836 3.28330 3.29468 3.29629 3.30566 3.31330 3.31657 3.32277 3.33360 3.34051 3.34560 3.35044 3.35716 3.35974 3.36673 3.36910 3.37944 3.38653 3.38864 3.39515 3.41002 3.41697 3.41999 3.42518 3.43514 3.45268 3.46848 3.47741 3.48487 3.50043 3.50770 3.52012 3.52335 3.52804 3.53649 3.54733 3.55044 3.56421 3.57314 3.59007 3.59078 3.59844 3.61586 3.61955 3.62671 3.63146 3.64153 3.64671 3.65420 3.66975 3.67286 3.67711 3.68627 3.69518 3.69932 3.70652 3.70802 3.72814 3.73312 3.73748 3.75905 3.76271 3.77436 3.78299 3.78570 3.79761 3.80990 3.82109 3.82811 3.84900 3.85946 3.86351 3.86742 3.88933 3.91145 3.91673 3.92492 3.93408 3.94120 3.95097 3.95684 3.95969 3.98761 3.99455 4.00052 4.00844 4.02340 4.03258 4.04628 4.04915 4.05464 4.07640 4.08224 4.09799 4.11724 4.12221 4.13215 4.13367 4.15348 4.16398 4.17077 4.19817 4.20669 4.21391 4.22568 4.23756 4.25300 4.26087 4.26698 4.27246 4.28705 4.29438 4.30965 4.32195 4.33404 4.33651 4.33716 4.35169 4.35679 4.36143 4.36427 4.36679 4.37275 4.37693 4.38041 4.38219 4.39449 4.39666 4.40192 4.40744 4.41224 4.42272 4.42634 4.42871 4.43799 4.44896 4.45157 4.46363 4.46987 4.47498 4.50372 4.50451 4.50966 4.51389 4.52028 4.52510 4.52691 4.54716 4.54948 4.55288 4.56795 4.57102 4.58074 4.58837 4.59473 4.59693 4.60574 4.63009 4.64036 4.64441 4.65314 4.65942 4.66838 4.67325 4.68382 4.70174 4.71222 4.71797 4.72764 4.74841 4.75296 4.76572 4.77891 4.79248 4.79487 4.80004 4.81235 4.81939 4.83835 4.85040 4.86382 4.89103 4.90653 4.92050 4.94988 4.96273 4.98628 4.99135 5.00985 5.08260 5.10846 5.11511 5.11770 5.12920 5.19001 5.23127 5.23701 5.29395 5.31740 5.33244 5.37118 5.38754 5.40981 5.42087 5.44513 5.46888 5.47999 5.52898 5.53686 5.55186 5.55483 5.56364 5.57680 5.58186 5.59269 5.60454 5.61522 5.68077 5.68814 5.69857 5.70523 5.72300 5.73208 5.74958 5.75487 5.76071 5.76620 5.77978 5.79413 5.79844 5.81500 5.81655 5.82309 5.83108 5.84772 5.85864 5.86305 5.87929 5.89281 5.91054 5.92718 6.01303 6.02738 6.12516 6.12649 6.14847 6.17735 6.30495 6.34939 6.44947 6.59053 6.63930 6.69397 6.95006 7.08850 7.09322 7.12206 7.14098 7.16269 7.18622 7.19320 7.20472 7.23014 7.23488 7.23863 7.25474 7.27594 7.29140 7.29320 7.30185 7.31162 7.31832 7.33769 7.35201 7.36688 7.37479 7.38977 7.40396 7.42400 7.42828 7.43900 7.45135 7.46146 7.46657 7.47115 7.49424 7.50439 7.52876 7.57148 7.57808 7.58637 7.59366 7.62333 7.63600 7.64720 7.66151 7.67977 7.70634 7.71542 7.72001 7.74221 7.75363 7.77937 7.79198 7.80971 7.81938 7.82983 7.84533 7.85668 7.88361 7.89096 7.92742 7.94254 7.96876 7.99594 8.02455 8.03107 8.05078 8.05646 8.06349 8.08002 8.08923 8.10342 8.11375 8.13009 8.13235 8.14211 8.15677 8.16874 8.18648 8.24118 8.26469 8.28220 8.30994 8.32701 8.40138 8.41352 8.45137 8.45645 8.48920 8.60879 8.61624 8.62419 8.64954 8.70257 8.74103 8.76049 8.85478 9.04072 9.31930 14.40545 14.43825 14.45260 14.46247 14.47303 14.49621 14.60053 14.67066 14.69579 14.80775 14.81140 14.98358 15.04125 15.08965 15.24546 24.12352 24.24245 24.25916 24.33819 24.44749 24.44895 24.45180 24.52213 24.53139 24.56491 24.59508 24.65809 24.66895 24.76348 25.10984 25.15992 25.66967 25.72684 25.76385 50.26385 50.41970 50.50238 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 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.494372 -0.785567 -0.874967 0.397396 0.304255 -0.304917 -0.545476 -0.491389 -0.697246 0.381890 0.460680 0.313056 -0.576970 -0.555086 0.007401 0.284421 0.276337 0.043585 -0.562866 -0.143221 -0.009312 -0.583003 0.147553 0.134874 0.167915 0.147208 0.151193 0.150253 0.151726 0.158348 0.148524 0.161817 0.139299 0.167477 0.165933 0.161269 0.163801 0.165043 0.176918 0.205163 0.185504 0.177116 0.153949 0.158842 0.139594 0.146319 0.171520 0.158214 -0.00000 -2.7754 5.2318 3.0374 6.6559 -135.1252 -137.2091 -138.1739 22.9402 1.3569 -4.4239 1.7109 -0.3730 -1.3379 22.9402 1.3569 -4.4239 -112.0722 40.3675 10.4491 -47.3563 81.5665 20.4984 2.3786 4.5583 13.0462 -21.4125 -11595.4574 -2013.3726 -1435.2858 542.9581 65.9192 158.7376 -44.9850 -14.3547 -0.9365 -2325.8461 -2165.0289 -589.8098 -75.3783 75.5504 28.4056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2025-01-27T00:00:00.000 0 Single Point Allethrin CONF177 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7118517 RMSD=1.242e-09 Dipole=-1.1205837,-2.3597382,-0.1819684 Quadrupole=1.1103534,-2.6076758,1.4973225,-15.9201715,6.375416,-2.1982576 PG=C01 [X(C19H26O3)] 0 0.4912113455 -0.3790954943 0.3910150257 0 -0.8656192484 0.570702576 1.9223781271 0 3.9764265293 2.6582867377 0.0292084504 0 -2.9228764098 -1.5219484474 0.7079162126 0 -3.2257738403 -0.1308404678 0.2053336827 0 -1.7981322826 -0.6785994766 0.0875263507 0 -2.9497016907 -1.7599299392 2.2051799051 0 -3.3591616777 -2.733027755 -0.0955177262 0 -4.0006721036 0.1436758733 -1.0253958392 0 -0.7258985907 -0.0897735053 0.9095185543 0 -4.9307137569 1.0974948519 -1.1937440632 0 1.651818939 0.1374280688 1.0988301917 0 -5.6377206641 1.2623997728 -2.5154023231 0 -5.3668578551 2.075063083 -0.1338529963 0 1.9158909543 1.6188533088 0.8217594229 0 2.8639255143 -0.594811666 0.5697516397 0 3.8191061287 0.2623471639 0.1513773265 0 3.3376529212 1.6469026766 0.2901170582 0 2.8971282691 -2.0808883491 0.5834611313 0 5.1779216214 -0.0519625644 -0.4097811486 0 5.1457389538 -0.1504427799 -1.9154740589 0 5.4944210822 -1.2308212717 -2.6112500183 0 -3.3242981233 0.5979788137 1.0014943643 0 -1.4749063954 -0.9995361816 -0.8951608238 0 -2.6747746607 -0.8717646142 2.7739410579 0 -3.9586931111 -2.059020877 2.507829256 0 -2.2646079404 -2.5691914533 2.480578412 0 -2.75210069 -3.6026572561 0.1760849514 0 -4.4050912544 -2.9724822977 0.1242390607 0 -3.2669198209 -2.583855422 -1.1723839426 0 -3.7814057298 -0.5000882438 -1.8735384823 0 1.5156059762 -0.0677901499 2.1632873956 0 -5.2973492951 0.5381005884 -3.2595086677 0 -6.7217378529 1.1459328857 -2.3937718497 0 -5.47666247 2.2698881123 -2.9185891412 0 -4.8576202665 1.9446114975 0.8212409173 0 -5.1954423936 3.1041955047 -0.4720794363 0 -6.4451421753 1.9827239269 0.0442703567 0 1.8206588145 2.2535444013 1.704200864 0 1.2360192583 2.0021794452 0.0562425405 0 2.1033022912 -2.4764044912 -0.0592154919 0 2.696983096 -2.4543380946 1.5942046595 0 3.8515662097 -2.4788429974 0.2388043913 0 5.8585244075 0.7573081907 -0.120047287 0 5.5634758537 -0.9798375424 0.0192501818 0 4.7990648804 0.7396227549 -2.4374833302 0 5.4489485711 -1.245071738 -3.6957706308 0 5.8416126842 -2.1372902277 -2.1220161479