Gaussian 16 GINC-HAMILTON12 APULGAR Optimization Bioallethrin_S CONF249 water EM64L-G16RevC.01 9-Oct-2024 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=Water) 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:-.5637,-.0706,-.3717;.5971,-1.9722,-.5123;-4.6417,-1.4811,1.2235;2.6408,-.3362,1.2377;3.1076,-.3757,-.1829;1.6945,.0651,.1139;2.4531,-1.6336,1.9826;3.1182,.7905,2.1196;4.0713,.6143,-.7268;.5603,-.7835,-.2847;5.3907,.4226,-.8006;-1.7581,-.7543,-.7641;6.298,1.4576,-1.3914;6.0704,-.817,-.3068;-2.3814,-1.5886,.3483;-2.7818,.3005,-1.085;-3.9278,.1071,-.4142;-3.7816,-1.0401,.4857;-2.47,1.3836,-2.0467;-5.1666,.9308,-.4717;-5.1268,2.1582,.3926;-4.0904,2.5943,1.098;3.1854,-1.3779,-.5954;1.5013,1.1302,.0454;1.6373,-1.5609,2.7045;2.2536,-2.4808,1.3307;3.3626,-1.8628,2.5411;4.1151,.5687,2.506;3.1724,1.742,1.5926;2.4522,.9196,2.9742;3.6622,1.5531,-1.0889;-1.5559,-1.3526,-1.6572;7.0548,1.7746,-.6697;6.8406,1.0564,-2.2512;5.7527,2.3419,-1.7205;6.5977,-1.3223,-1.1201;6.8281,-.564,.4387;5.3861,-1.5334,.1454;-1.8524,-1.4637,1.2963;-2.4028,-2.6556,.1262;-1.971,.9881,-2.9318;-1.788,2.1075,-1.5974;-3.3617,1.922,-2.3607;-5.3694,1.2397,-1.5011;-6.0288,.3249,-.1797;-6.0515,2.7258,.4125;-4.163,3.5004,1.6845;-3.139,2.0773,1.1231; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6501002/Gau-2746963.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6501002/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Bioallethrin_S CONF249 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.3339 1.4311 1.2108 1.2161 1.4958 1.523 1.5078 1.5083 1.5097 1.4848 1.0866 1.4715 1.0847 1.0918 1.0874 1.0917 1.0919 1.0891 1.0911 1.3353 1.0862 1.4978 1.4975 1.5238 1.5045 1.0939 1.0927 1.0931 1.0897 1.0931 1.0927 1.089 1.51 1.0927 1.0901 1.342 1.4815 1.4654 1.4887 1.0904 1.0914 1.0879 1.5016 1.0938 1.0935 1.3273 1.0852 1.0818 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 117.763 119.0313 118.4426 120.9226 115.5493 113.1605 122.1959 114.0342 119.0007 114.2659 115.4304 121.7917 114.5815 119.9855 116.1712 114.3262 111.25 113.391 109.2471 108.136 107.3535 107.2143 110.1275 112.6712 110.682 107.6576 107.7052 107.8153 124.4625 117.0003 118.5369 122.5494 111.0333 126.4172 121.4086 123.3026 115.2886 113.7539 106.9403 109.3195 105.1464 111.8551 109.5783 111.0679 110.9371 112.1342 106.3847 108.1014 107.9786 110.8689 110.37 113.347 106.2654 107.9374 107.7467 104.289 111.8839 113.2757 109.1728 110.846 107.3501 111.9248 120.5175 127.5572 109.5461 127.7025 122.6803 125.4052 125.8679 108.7269 110.9838 110.4373 112.1326 106.7839 108.6782 107.6192 114.0777 110.2961 109.828 108.4123 108.6705 105.1583 126.5173 114.5524 118.928 120.7222 122.7767 116.5011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.6461 179.3825 76.9239 -167.4518 -48.8983 -141.2397 5.5216 3.0727 149.834 0.417 145.151 -142.1927 2.5412 -147.4655 -25.3182 94.1912 -76.978 45.1693 164.6787 66.4462 -171.4065 -51.8971 -81.7776 38.4343 159.2383 -149.9861 -29.7742 91.0298 64.5268 -175.2612 -54.4573 135.8133 -8.6241 -6.2275 -150.6648 95.1904 -85.005 167.2372 -12.9583 -51.146 128.6586 131.2892 -48.6808 -158.5792 21.4508 -13.5267 166.5033 178.6111 -1.5499 -1.1907 178.6484 121.7348 -120.1627 0.6612 -58.1165 59.9861 -179.19 119.8393 -122.6895 -1.7317 -60.3126 57.1586 178.1164 122.4549 4.5813 -116.9271 5.7798 -112.0938 126.3979 -113.076 129.0504 7.542 -127.1386 53.0906 -5.8945 174.3347 114.4764 -65.2944 175.8836 -4.1465 -64.3958 115.5741 53.6538 -126.3763 3.3409 -179.6911 -176.9081 0.0599 44.4316 -73.7956 166.186 -135.3003 106.4725 -13.5459 -179.3854 0.6449 3.4646 -176.5051 -81.8655 40.4185 155.8683 94.7394 -142.9766 -27.5268 4.7769 -175.7849 -118.5341 60.9041 127.6755 -52.8862 179.4317 -0.5921 0.0155 179.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1786.8221258931 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= 1.36D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-07 NBFU= 639 Berny optimization. local minimum Step number 40 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00093 0.00133 0.00184 0.00207 0.00520 0.00595 0.00671 0.00797 0.00875 0.01133 0.01308 0.01339 0.01471 0.01686 0.01807 0.01852 0.02113 0.02154 0.02319 0.02619 0.02877 0.02985 0.03051 0.03133 0.03456 0.04158 0.04283 0.04559 0.04758 0.04916 0.05488 0.05559 0.05588 0.05627 0.05930 0.05998 0.06023 0.06481 0.06844 0.07068 0.07221 0.07361 0.07552 0.07577 0.07669 0.08302 0.09319 0.09644 0.10355 0.10472 0.12431 0.13631 0.13924 0.14678 0.15685 0.15787 0.15946 0.15978 0.15991 0.15996 0.15999 0.16007 0.16008 0.16020 0.16024 0.16051 0.16067 0.16114 0.16152 0.16285 0.16336 0.16807 0.17435 0.18107 0.20863 0.21726 0.21918 0.22328 0.23297 0.23923 0.24533 0.24711 0.24876 0.24942 0.25121 0.25320 0.25718 0.26970 0.28576 0.29191 0.30313 0.31226 0.31649 0.31786 0.31957 0.32817 0.33129 0.33239 0.34111 0.34337 0.34386 0.34421 0.34433 0.34468 0.34480 0.34495 0.34527 0.34565 0.34595 0.34626 0.34631 0.34682 0.34729 0.34751 0.34806 0.34832 0.34868 0.34959 0.35126 0.35171 0.35271 0.35335 0.35407 0.35522 0.35669 0.35814 0.36043 0.36506 0.37118 0.41371 0.46268 0.55271 0.56926 0.60500 0.65749 0.92481 0.96994 -5.43824562e-10 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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2.03087 -0.07714 -3.11810 0.01684 0.05117 -3.09707 -1.47290 0.66749 2.68631 1.63552 -2.50727 -0.48846 0.09966 -3.05153 -2.05695 1.07504 2.22890 -0.92230 3.13432 -0.00706 0.00276 -3.13861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001685 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.153959e-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 1.3546 1.4555 1.2201 1.229 1.5091 1.5373 1.516 1.517 1.5342 1.4799 1.0838 1.4712 1.0828 1.0949 1.0898 1.0946 1.0949 1.0907 1.0943 1.343 1.087 1.5079 1.5064 1.53 1.5105 1.0922 1.0966 1.0967 1.0924 1.0964 1.0964 1.09 1.5162 1.0928 1.0908 1.3503 1.4853 1.4683 1.4967 1.0953 1.095 1.0901 1.5113 1.0959 1.0957 1.332 1.0882 1.0849 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 116.9915 118.063 120.2019 119.8155 115.596 113.1244 123.4748 113.1726 119.1507 112.553 116.0623 121.572 114.8043 119.6522 116.9615 114.153 110.5706 112.512 109.3063 108.3522 107.8482 108.1133 109.979 112.7477 109.9374 108.186 107.8624 107.9823 126.8188 115.6289 117.5521 122.354 110.9734 126.6716 120.7329 125.1104 114.1566 113.1892 107.2752 107.9312 105.3769 112.4707 110.4693 110.6608 110.6392 112.1504 106.4403 108.3691 108.3752 110.1348 110.0579 113.8383 106.389 108.1199 108.0031 104.063 111.0693 113.6069 109.3396 110.6313 108.0612 111.6969 120.3183 127.9816 109.5573 128.1376 122.2828 124.9915 126.0528 108.9545 110.1728 109.7229 112.2041 106.6387 109.3638 108.57 114.7923 110.1224 108.9259 108.3879 108.3713 105.8528 126.4824 114.2711 119.2443 120.9515 122.1292 116.9193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.2821 -179.9302 76.4941 -167.7001 -48.6512 -142.4245 6.4436 3.1904 152.0585 0.5165 144.9144 -140.4173 3.9806 -150.8451 -29.5408 90.5775 -80.6179 40.6863 160.8046 61.21 -177.4857 -57.3674 -83.4044 37.4283 157.9719 -152.6988 -31.8662 88.6775 63.783 -175.3844 -54.8408 134.6325 -10.2357 -6.2957 -151.1639 141.4364 -38.7066 -146.2293 33.6277 -6.6188 173.2382 127.8089 -51.8206 -162.5977 17.7728 -16.8005 163.5701 179.9427 -0.1754 0.0882 179.97 121.1065 -121.1674 -0.0341 -58.7875 58.9386 -179.9281 121.7108 -121.3019 0.1 -58.4005 58.5868 179.9887 122.6519 5.1123 -116.9577 5.7242 -111.8154 126.1146 -114.6893 127.7711 5.7011 -126.5086 54.1029 -5.6309 174.9806 116.0893 -63.2992 175.3376 -4.2869 -65.9323 114.4432 52.9642 -126.6603 2.9703 -178.7349 -177.6994 0.5954 52.7569 -64.3576 174.8627 -126.5223 116.3633 -4.4164 -178.6538 0.9657 2.9325 -177.4479 -84.3941 38.2419 153.9114 93.7052 -143.6588 -27.9892 5.707 -174.8432 -117.8584 61.5913 127.7028 -52.8474 179.5839 -0.4038 0.1588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0494060692 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.5637,-.0706,-.3717;.5971,-1.9722,-.5123;-4.6417,-1.4812,1.2235;2.6408,-.3362,1.2377;3.1076,-.3757,-.1829;1.6945,.0651,.1139;2.4531,-1.6336,1.9826;3.1182,.7905,2.1196;4.0713,.6143,-.7268;.5603,-.7835,-.2847;5.3907,.4226,-.8006;-1.7581,-.7543,-.7641;6.298,1.4576,-1.3914;6.0703,-.817,-.3068;-2.3814,-1.5886,.3483;-2.7818,.3005,-1.085;-3.9278,.1071,-.4142;-3.7816,-1.0401,.4857;-2.47,1.3835,-2.0467;-5.1666,.9309,-.4717;-5.1268,2.1582,.3926;-4.0904,2.5943,1.098;3.1854,-1.3779,-.5954;1.5013,1.1302,.0454;1.6373,-1.5609,2.7045;2.2536,-2.4808,1.3307;3.3626,-1.8628,2.5411;4.1151,.5687,2.506;3.1724,1.742,1.5926;2.4522,.9196,2.9742;3.6622,1.5531,-1.0889;-1.5559,-1.3526,-1.6572;7.0548,1.7746,-.6697;6.8406,1.0564,-2.2512;5.7527,2.3419,-1.7205;6.5977,-1.3223,-1.1201;6.8281,-.564,.4387;5.3861,-1.5334,.1454;-1.8524,-1.4637,1.2963;-2.4028,-2.6556,.1262;-1.971,.9881,-2.9318;-1.788,2.1075,-1.5973;-3.3616,1.922,-2.3607;-5.3694,1.2397,-1.5011;-6.0288,.3249,-.1797;-6.0515,2.7258,.4125;-4.163,3.5004,1.6845;-3.139,2.0773,1.1231; 0.000000 2.232339 0.000000 4.600550 5.540701 0.000000 3.595804 3.148951 7.372037 0.000000 3.688768 2.993292 7.953094 1.495794 0.000000 2.313774 2.397285 6.615874 1.523021 1.509721 0.000000 4.133636 3.127900 7.136910 1.507839 2.588441 2.636927 0.000000 4.528185 4.573304 8.135098 1.508292 2.580969 2.564374 2.517438 0.000000 4.698713 4.336546 9.171201 2.609356 1.484798 2.580205 3.874607 3.006891 0.000000 1.333888 1.210836 5.461026 2.616550 2.581701 1.471507 3.073418 3.847179 3.804726 0.000000 5.990134 5.366250 10.410127 3.506018 2.496296 3.824403 4.539176 3.718493 1.335303 5.005320 0.000000 1.431123 2.663380 3.576881 4.851054 4.914891 3.655502 5.104068 5.872006 5.988000 2.367659 7.245122 0.000000 7.103329 6.710917 11.625448 4.848132 3.873014 5.039542 5.976879 4.783611 2.472063 6.258428 1.497820 8.377745 0.000000 6.676224 5.597616 10.841202 3.791863 2.998023 4.483686 4.358095 4.145658 2.494252 5.510180 1.497485 7.842068 2.530260 0.000000 2.475249 3.123942 2.426260 5.251855 5.646391 4.404793 5.103383 6.248401 6.902532 3.114871 8.109851 1.523784 9.361451 8.512113 0.000000 2.359337 4.112187 3.458761 5.933407 5.996330 4.640022 6.368282 6.731984 6.869595 3.603521 8.178342 1.504527 9.158320 8.956294 2.404902 0.000000 3.369105 4.980771 2.390455 6.787682 7.055759 5.647214 7.034957 7.518886 8.021265 4.577503 9.331867 2.360549 10.360782 10.041386 2.418346 1.341953 0.000000 3.468406 4.586641 1.216053 6.504449 6.953303 5.598799 6.439190 7.323042 8.116268 4.417149 9.376775 2.395405 10.552658 9.886240 1.510042 2.294335 1.465372 0.000000 2.924712 4.798174 4.859725 6.313906 6.138283 4.873328 7.040972 6.995557 6.717327 4.121121 8.016663 2.592742 8.792755 8.989321 3.818047 1.481530 2.533679 3.742613 0.000000 4.711643 6.453632 2.994471 8.092169 8.381679 6.940222 8.405900 8.681715 9.246815 5.980933 10.574629 3.813537 11.513450 11.373274 3.844147 2.541812 1.488749 2.592214 3.155488 0.000000 5.135534 7.116319 3.764393 8.201973 8.634646 7.140633 8.623257 8.534249 9.393701 6.438622 10.726317 4.600960 11.584423 11.606791 4.645199 3.336685 2.509066 3.470951 3.688994 1.501641 0.000000 4.658237 6.739303 4.114492 7.342796 7.891285 6.389829 7.840590 7.500763 8.594372 5.911892 9.910191 4.485528 10.742759 10.809776 4.580310 3.426258 2.915314 3.698509 3.739012 2.527633 1.327344 0.000000 3.976784 2.656934 8.036340 2.177616 1.086593 2.192784 2.692161 3.475289 2.184243 2.709398 2.854363 4.985535 4.285119 2.953134 5.650103 6.218058 7.268848 7.058401 6.458774 8.666109 9.086971 8.460680 0.000000 2.424878 3.279276 6.778189 2.206914 2.213647 1.084660 3.506794 2.651806 2.732665 2.157957 4.042779 3.851039 5.017946 4.979190 4.749598 4.506781 5.543763 5.728210 4.495808 6.690866 6.716308 5.875214 3.088338 0.000000 4.065595 3.405753 6.451798 2.158443 3.450176 3.059240 1.091781 2.839809 4.736040 3.271068 5.505341 4.920440 6.900039 5.410520 4.658535 6.111797 6.593885 5.878604 6.936430 7.911382 8.057914 7.256267 3.649616 3.785757 0.000000 4.079777 2.529674 6.968259 2.181264 2.729701 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4.735731 4.733755 3.518456 2.106579 1.084921 9.265596 6.573738 7.741601 8.726371 9.331120 8.887072 7.705626 7.216827 8.873515 6.536224 12.252221 11.734236 10.823461 11.908282 12.414490 11.162037 5.542701 6.640515 5.825249 4.582654 4.392408 4.104413 4.142131 2.421658 0.000000 3.772529 5.860242 3.880537 6.352064 7.002192 5.470932 6.774653 6.518680 7.800771 5.007867 9.041347 3.750668 9.928317 9.860052 3.883228 2.920222 2.641076 3.270575 3.396412 2.823518 2.119225 1.085703 7.530918 5.029797 6.185111 6.999095 7.764354 7.573884 6.450987 5.968990 7.484229 4.770460 10.844785 10.320638 9.533594 10.255462 10.778351 9.441078 3.823224 4.948890 4.469626 3.249358 3.435233 3.539357 3.623214 3.074304 1.849963 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:-.5403,.1738,-.2358;.7527,-1.1197,-1.5577;-4.6355,-1.9752,-.515;2.4969,-1.2263,1.1001;3.1493,-.337,.0701;1.6738,-.1157,.4275;2.2468,-2.6762,.7349;2.7868,-1.025,2.5755;4.1375,.7121,.4058;.6308,-.4227,-.5637;5.2356,1.0374,-.2956;-1.6667,-.0454,-1.1311;6.1528,2.1377,.1754;5.6724,.377,-1.5771;-2.3035,-1.4273,-.9711;-2.7449,.9396,-.745;-3.9234,.3234,-.5112;-3.7531,-1.1291,-.6419;-2.4432,2.3922,-.6751;-5.232,.944,-.1335;-5.4047,1.2087,1.3444;-4.4829,1.0437,2.2916;3.276,-.8203,-.8917;1.4444,.7291,1.0648;1.3738,-3.0629,1.2706;2.083,-2.8151,-.3335;3.1133,-3.2777,1.0272;3.7155,-1.5372,2.8476;2.8864,.0268,2.8461;1.9788,-1.4534,3.1764;3.9391,1.2706,1.317;-1.3262,.1417,-2.1518;7.1675,1.7538,.3349;6.2345,2.9244,-.5842;5.8065,2.5924,1.1063;5.7466,1.1211,-2.3788;6.6751,-.0498,-1.4573;5.0059,-.4175,-1.9126;-1.8495,-1.9755,-.1419;-2.2322,-2.0474,-1.8657;-1.986,2.7285,-1.6119;-1.7103,2.5797,.1165;-3.333,2.9884,-.4727;-5.371,1.8881,-.6723;-6.0451,.2881,-.4642;-6.3907,1.5773,1.6206;-4.7031,1.2689,3.3298;-3.484,.6817,2.0683; 0.5452660 0.1120553 0.1085786 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= 651 651 651 651 651 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= 1.71D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.43D-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 1.61312251e+00 2.31863061e+00 -1.46226429e-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 -0.002454496 0.012204989 0.001727850 0.000961101 -0.015994144 -0.003017552 -0.012841257 -0.007636529 0.011766833 0.001974400 -0.001581371 0.006950173 0.005480336 -0.002533189 -0.005554159 -0.007144870 0.004238838 -0.003612324 -0.000143423 -0.004028223 0.001848500 0.000758141 0.003570070 0.002493007 -0.001894385 0.001448492 -0.001885838 0.010406264 0.006581522 0.003370959 0.001160395 0.000247755 -0.000388028 -0.007733036 -0.004115781 -0.004520910 0.001532301 0.002716959 -0.001451349 0.000795111 -0.003629626 0.001431712 0.002096285 -0.004828178 0.002727477 0.002866210 0.002022318 -0.004166508 -0.003438176 -0.001550191 0.001282617 0.008326294 0.006250094 -0.009023140 -0.001030564 0.001692216 -0.002400918 -0.002676197 -0.000997963 -0.001853237 -0.002979770 0.001583276 0.000127425 0.003044263 0.002127257 0.002758668 -0.001045939 0.000019973 0.000469629 -0.001103018 -0.001111388 -0.000296011 -0.001797861 0.000729365 0.001201402 -0.001250367 -0.000272009 -0.002399387 0.002056984 0.000092130 0.001008440 0.001953364 -0.000852681 0.000565940 0.000114159 0.001120732 -0.001325821 -0.001723311 -0.000239194 0.001709021 -0.000672692 0.000861968 -0.000074400 0.002146171 0.000508791 0.000635702 0.001702751 0.000246022 0.001923253 0.001251657 -0.001335406 -0.001692097 -0.001236519 0.001519786 -0.000538598 0.001223527 -0.000579677 -0.002088400 0.001680479 0.000992146 0.001550159 -0.001117461 -0.000543865 0.000582658 0.000872835 0.001080761 -0.000222408 -0.000709672 -0.000838890 -0.000102409 0.001709098 -0.001702610 -0.001629275 0.002119509 0.000810473 0.001850950 -0.001861291 0.000865322 0.000007419 0.000119105 0.000628280 -0.001701334 -0.000539299 -0.001506807 0.001260181 -0.001893172 0.000996000 -0.000203802 -0.000223860 0.001896176 0.001330504 0.001159896 -0.001173992 -0.000432576 0.015994144 0.003506087 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.639829923046 -965.639831007156 -0.000001084110 -965.639831016148 -0.000000008991 -965.639831019134 -0.000000002986 -965.639831019638 -0.000000000505 -965.639831019586 0.000000000052 -965.639831019608 -0.000000000022 -965.639831019569 0.000000000039 -965.639831020 8 9.613205962248e+02 -5.794878140039e+03 2.094124917643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT297150.200S 2024-10-10T15:48:10.000 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 0.128458 -0.361765 -0.449107 0.452907 0.292899 -0.023322 -0.635366 -0.583998 -0.498611 -0.318887 0.375553 -0.578704 -0.633597 -0.816039 -0.102119 0.204812 1.091750 -0.194834 -0.614770 -0.850311 0.054902 -0.497543 0.182406 0.187328 0.162637 0.160676 0.162955 0.155031 0.156893 0.162614 0.140961 0.236696 0.156799 0.158618 0.150665 0.165811 0.162121 0.154702 0.237679 0.223590 0.186349 0.204566 0.179143 0.197125 0.185208 0.164316 0.158858 0.163946 -0.00000 -19.17643 -19.12179 -19.12164 -10.31334 -10.26714 -10.24441 -10.20862 -10.19878 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17587 -10.16825 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11598 -1.04998 -1.03005 -0.88521 -0.87325 -0.80658 -0.80270 -0.76092 -0.74725 -0.73336 -0.71004 -0.69025 -0.68625 -0.68045 -0.67351 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53582 -0.51307 -0.50262 -0.49466 -0.48081 -0.47451 -0.46694 -0.46550 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42545 -0.41602 -0.41426 -0.40798 -0.40052 -0.39720 -0.39309 -0.39056 -0.38497 -0.38166 -0.37841 -0.37699 -0.36850 -0.36418 -0.36252 -0.35699 -0.35150 -0.34194 -0.32769 -0.32141 -0.31965 -0.29761 -0.28221 -0.27055 -0.26713 -0.26365 -0.22741 -0.06237 -0.01801 0.00080 0.00410 0.01105 0.01401 0.01928 0.02146 0.02419 0.02926 0.03325 0.03778 0.04289 0.04385 0.04573 0.05081 0.05300 0.05451 0.05781 0.06164 0.06378 0.06633 0.07050 0.07566 0.07666 0.08086 0.08223 0.08516 0.08966 0.09123 0.09240 0.09538 0.10027 0.10217 0.10879 0.11204 0.11324 0.11828 0.12061 0.12567 0.12792 0.13191 0.13288 0.13357 0.13752 0.13793 0.13965 0.14161 0.14615 0.14699 0.15022 0.15511 0.15709 0.16194 0.16391 0.17076 0.17266 0.17708 0.18048 0.18124 0.18643 0.18699 0.18741 0.19526 0.19773 0.19889 0.19983 0.20112 0.20392 0.20699 0.20906 0.21211 0.21571 0.21759 0.21858 0.22109 0.22278 0.22517 0.22870 0.23274 0.23534 0.23857 0.23971 0.24261 0.24484 0.24638 0.25087 0.25264 0.25392 0.25687 0.26085 0.26135 0.26652 0.26968 0.27117 0.27350 0.27806 0.27880 0.28251 0.28461 0.28577 0.28857 0.29431 0.29556 0.30070 0.30491 0.30833 0.30910 0.31200 0.31790 0.31946 0.32213 0.32940 0.33022 0.33593 0.33785 0.34431 0.35291 0.35538 0.35776 0.35957 0.36552 0.36768 0.37200 0.37714 0.38258 0.39045 0.39393 0.39897 0.40381 0.40496 0.41285 0.42477 0.42908 0.43527 0.43740 0.44353 0.45202 0.46198 0.46454 0.46564 0.47333 0.48144 0.48330 0.49438 0.50351 0.50771 0.51260 0.52083 0.52881 0.53076 0.53431 0.54587 0.54833 0.55145 0.55896 0.56595 0.57007 0.57457 0.57945 0.58398 0.59108 0.59619 0.60218 0.60950 0.61260 0.62000 0.62488 0.62967 0.63079 0.63485 0.63814 0.64257 0.64860 0.65402 0.65815 0.66037 0.66721 0.66934 0.67076 0.67441 0.67999 0.68214 0.68840 0.69295 0.69397 0.69716 0.70259 0.70365 0.70753 0.71722 0.71991 0.72233 0.72475 0.73239 0.73461 0.73802 0.73895 0.74479 0.74731 0.75207 0.75225 0.75785 0.76488 0.76717 0.77347 0.77801 0.79409 0.79677 0.80563 0.80740 0.81379 0.82168 0.83132 0.83475 0.84044 0.84773 0.85257 0.86373 0.87888 0.88309 0.89135 0.89561 0.91398 0.92473 0.93800 0.94691 0.94705 0.95440 0.97048 0.98662 0.98955 1.00462 1.01087 1.02148 1.03333 1.04413 1.05441 1.07302 1.09093 1.09475 1.09599 1.10223 1.11329 1.13039 1.14243 1.14693 1.15384 1.15883 1.16686 1.17008 1.18080 1.18506 1.20817 1.21907 1.23808 1.25130 1.26185 1.27456 1.28089 1.30235 1.32249 1.32353 1.33109 1.33902 1.35564 1.36357 1.37674 1.39582 1.40572 1.40790 1.41533 1.42386 1.43461 1.43931 1.45026 1.46103 1.46290 1.46801 1.46859 1.47334 1.47724 1.47791 1.48461 1.49812 1.50396 1.50691 1.51428 1.52051 1.52547 1.53093 1.53183 1.54681 1.55818 1.56741 1.57768 1.58125 1.58690 1.58896 1.59533 1.59844 1.61321 1.62073 1.62251 1.63005 1.63653 1.64417 1.64816 1.65408 1.65692 1.66507 1.67453 1.67793 1.68192 1.69275 1.69636 1.70355 1.70441 1.71782 1.72188 1.72331 1.72985 1.73712 1.74386 1.75090 1.76096 1.76454 1.76649 1.77296 1.78377 1.78762 1.80137 1.81133 1.81827 1.82705 1.83119 1.83463 1.85172 1.85911 1.86068 1.87536 1.88229 1.89195 1.90202 1.90265 1.91228 1.92355 1.92805 1.94287 1.95376 1.96507 1.97397 1.98193 2.00649 2.01082 2.02068 2.02449 2.04360 2.04762 2.05382 2.06362 2.08148 2.08826 2.09602 2.11117 2.11400 2.12108 2.13032 2.14447 2.15110 2.15636 2.17249 2.17916 2.18161 2.19078 2.19682 2.21352 2.22227 2.23563 2.24088 2.25608 2.27826 2.29399 2.30193 2.31278 2.32581 2.34894 2.35100 2.37150 2.38103 2.39462 2.40219 2.42286 2.43462 2.44191 2.45178 2.45891 2.47142 2.47477 2.48674 2.49063 2.50522 2.51153 2.51614 2.52297 2.53271 2.54035 2.54184 2.55098 2.55383 2.55806 2.56338 2.56779 2.57662 2.57992 2.59223 2.59618 2.60892 2.61307 2.62125 2.63420 2.63888 2.64766 2.65789 2.66721 2.67218 2.67387 2.68383 2.69423 2.70961 2.72726 2.73146 2.73622 2.74532 2.75707 2.76104 2.77167 2.77522 2.78140 2.78474 2.79862 2.82389 2.82992 2.84286 2.85447 2.85712 2.87176 2.87973 2.88424 2.88935 2.89592 2.90355 2.92256 2.92731 2.94017 2.94815 2.95239 2.97033 2.98086 2.98200 3.00552 3.01636 3.04810 3.06051 3.07595 3.08101 3.09039 3.11203 3.12368 3.12927 3.14053 3.16712 3.17359 3.17468 3.19472 3.20717 3.22219 3.23061 3.24561 3.26411 3.29847 3.31230 3.33755 3.34976 3.36098 3.36844 3.45149 3.49690 3.52926 3.54852 3.58426 3.62147 3.65795 3.66858 3.67907 3.70065 3.76850 3.76932 3.78637 3.80289 3.81036 3.81756 3.83138 3.83607 3.84214 3.84620 3.85477 3.85821 3.87194 3.89037 3.92851 3.99175 4.05066 4.08165 4.14792 4.19642 4.21244 4.26865 4.28202 4.30475 4.31604 4.40733 4.44996 4.53925 4.57338 4.59752 5.07467 5.09014 5.11554 5.21424 5.29309 5.40197 5.65882 5.73300 5.89227 23.65282 23.69779 23.77899 23.80785 23.83221 23.86595 23.87698 23.89267 23.91391 23.94155 23.95302 23.97702 23.98908 23.99686 23.99963 24.01797 24.20064 24.24857 24.27286 49.93234 50.01675 50.02350 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 0.096923 -0.350698 -0.452426 0.280830 0.535822 -0.126177 -0.591416 -0.598874 -0.192418 -0.407454 0.151735 -0.485392 -0.646025 -0.775723 -0.120461 0.153930 1.103599 -0.193972 -0.588574 -0.877459 0.041922 -0.502048 0.168888 0.191718 0.159338 0.155827 0.162747 0.160495 0.153961 0.163279 0.139158 0.234555 0.160407 0.158497 0.150872 0.162806 0.164570 0.152469 0.242411 0.223822 0.191374 0.197595 0.178946 0.196614 0.185255 0.165639 0.160596 0.162516 -0.00000 1.59960498e+00 2.34401405e+00 4.55096611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0658 5.9579 1.1567 7.3051 -141.6045 -138.3417 -132.4342 -22.4438 5.0822 -6.1215 -4.1444 -0.8816 5.0259 -22.4438 5.0822 -6.1215 147.0102 18.8586 -0.1107 33.8992 138.3457 -13.6341 -6.0124 8.2263 1.2749 4.2164 -11462.9420 -1721.0388 -1263.6779 -590.8826 -125.1314 -101.3154 -33.1684 14.2260 3.4112 -2341.8706 -2102.5912 -486.9767 -35.6918 15.7473 4.2579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.639831 3.371E-9 1.933E-6 -3.5113214,-2.2130353,5.7243567,-8.9580658,14.7329713,1.7504183 C01 [X(C19H26O3)] 1.6661425 1.8992749 -1.3700273 0.000005780 -0.000002433 0.000001371 0.000000800 -0.000001539 0.000000530 -0.000000551 -0.000003008 0.000001360 -0.000003442 -0.000004237 0.000000592 0.000002994 0.000008413 0.000000113 0.000004205 0.000001516 -0.000000606 0.000000832 0.000001313 0.000000967 -0.000000364 0.000003153 -0.000001711 -0.000002172 -0.000000524 -0.000001689 -0.000005137 0.000005112 -0.000000607 -0.000001687 0.000000931 0.000000867 -0.000001759 -0.000002914 -0.000001614 0.000000422 0.000001591 0.000000465 0.000002205 0.000001674 -0.000001268 0.000001038 -0.000001724 0.000001427 0.000000004 -0.000002200 0.000000640 0.000000267 -0.000003560 0.000001983 0.000002772 0.000000708 -0.000000098 -0.000000347 -0.000001425 -0.000001295 -0.000002371 -0.000004841 -0.000001148 -0.000000923 -0.000001056 0.000001258 -0.000000545 -0.000001794 -0.000001344 -0.000000980 0.000001126 0.000001169 -0.000002355 -0.000000001 -0.000000226 0.000001278 0.000001770 0.000000638 0.000001397 0.000002366 0.000000780 0.000001059 0.000002592 0.000000064 -0.000000015 0.000002798 -0.000000402 -0.000000341 0.000001842 0.000000226 0.000000084 0.000001768 -0.000000686 -0.000000604 0.000000941 -0.000000221 0.000001554 -0.000001140 0.000001020 -0.000000509 0.000003107 -0.000001351 -0.000001027 0.000001879 -0.000000621 -0.000000853 0.000001986 -0.000001102 0.000000041 0.000001682 0.000000046 0.000000006 0.000003319 -0.000000096 0.000002153 0.000001838 0.000001346 0.000000411 -0.000000519 0.000000324 0.000001234 -0.000000860 0.000000859 -0.000000081 -0.000002200 0.000000386 -0.000001368 -0.000001977 -0.000000606 -0.000000665 -0.000002871 -0.000000440 0.000000640 -0.000002783 0.000000676 0.000000632 -0.000002481 -0.000000574 -0.000001101 -0.000004022 0.000000180 -0.000001320 -0.000001827 -0.000001252 -0.000001289 -0.000001488 -0.000000331 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:-.4363,-.0031,-.2562;.7771,-1.9056,-.2757;-4.5846,-1.5347,1.1263;2.6187,-.162,1.6442;3.2504,-.2996,.2806;1.7948,.1725,.3901;2.3236,-1.4277,2.4246;2.9689,1.0173,2.532;4.2732,.6329,-.2431;.7083,-.7042,-.0742;5.3505,.3151,-.9792;-1.6004,-.7464,-.715;6.3086,1.3828,-1.4438;5.7237,-1.0787,-1.4119;-2.2604,-1.5742,.3896;-2.6415,.2645,-1.1343;-3.8234,.049,-.5177;-3.6896,-1.0694,.4242;-2.306,1.3197,-2.1242;-5.1028,.8084,-.6805;-5.2134,2.0534,.1691;-4.2598,2.5731,.9404;3.3299,-1.3284,-.0507;1.6082,1.2281,.2374;1.4634,-1.2803,3.0857;2.1161,-2.2788,1.7763;3.1874,-1.6779,3.0486;3.896,.8126,3.0774;3.1015,1.943,1.9707;2.1754,1.179,3.2679;4.1218,1.6815,-.0001;-1.2951,-1.3564,-1.5679;7.3202,1.1842,-1.0697;6.3783,1.39,-2.5382;6.008,2.3789,-1.1113;5.7834,-1.1311,-2.5054;6.7208,-1.3351,-1.035;5.0279,-1.8462,-1.0732;-1.787,-1.3872,1.3566;-2.2367,-2.6488,.2035;-1.8778,.8692,-3.026;-1.5396,1.9837,-1.7111;-3.1744,1.9194,-2.3973;-5.2418,1.0924,-1.7297;-5.9419,.1476,-.4356;-6.1798,2.5501,.1111;-4.4354,3.4794,1.5104;-3.2782,2.118,1.0306; Gaussian 16 GINC-HAMILTON12 APULGAR Optimization Bioallethrin_S CONF249 water 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:-.4363,-.0031,-.2562;.7771,-1.9056,-.2757;-4.5846,-1.5347,1.1263;2.6187,-.162,1.6442;3.2504,-.2996,.2806;1.7948,.1725,.3901;2.3236,-1.4277,2.4246;2.9689,1.0173,2.532;4.2732,.6329,-.2431;.7083,-.7042,-.0742;5.3505,.3151,-.9792;-1.6004,-.7464,-.715;6.3086,1.3828,-1.4438;5.7237,-1.0787,-1.4119;-2.2604,-1.5742,.3896;-2.6415,.2645,-1.1343;-3.8234,.049,-.5177;-3.6896,-1.0694,.4242;-2.306,1.3197,-2.1242;-5.1028,.8084,-.6805;-5.2134,2.0534,.1691;-4.2598,2.5731,.9404;3.3299,-1.3284,-.0507;1.6082,1.2281,.2374;1.4634,-1.2803,3.0857;2.1161,-2.2788,1.7763;3.1874,-1.6779,3.0486;3.896,.8126,3.0774;3.1015,1.943,1.9707;2.1754,1.179,3.2679;4.1218,1.6815,-.0001;-1.2951,-1.3564,-1.5679;7.3202,1.1842,-1.0697;6.3783,1.39,-2.5382;6.008,2.3789,-1.1113;5.7834,-1.1311,-2.5054;6.7208,-1.3351,-1.035;5.0279,-1.8462,-1.0732;-1.787,-1.3873,1.3566;-2.2367,-2.6488,.2035;-1.8778,.8691,-3.026;-1.5396,1.9837,-1.7111;-3.1744,1.9194,-2.3973;-5.2418,1.0924,-1.7297;-5.9419,.1476,-.4356;-6.1798,2.5501,.1111;-4.4354,3.4794,1.5104;-3.2782,2.1181,1.0306; Optimization Bioallethrin_S CONF249 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.3546 1.4555 1.2201 1.229 1.5091 1.5373 1.516 1.517 1.5342 1.4799 1.0838 1.4712 1.0828 1.0949 1.0898 1.0946 1.0949 1.0907 1.0943 1.343 1.087 1.5079 1.5064 1.53 1.5105 1.0922 1.0966 1.0967 1.0924 1.0964 1.0964 1.09 1.5162 1.0928 1.0908 1.3503 1.4853 1.4683 1.4967 1.0953 1.095 1.0901 1.5113 1.0959 1.0957 1.332 1.0882 1.0849 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 116.9915 118.063 120.2019 119.8155 115.596 113.1244 123.4748 113.1726 119.1507 112.553 116.0623 121.572 114.8043 119.6522 116.9615 114.153 110.5706 112.512 109.3063 108.3522 107.8482 108.1133 109.979 112.7477 109.9374 108.186 107.8624 107.9823 126.8188 115.6289 117.5521 122.354 110.9734 126.6716 120.7329 125.1104 114.1566 113.1892 107.2752 107.9312 105.3769 112.4707 110.4693 110.6608 110.6392 112.1504 106.4403 108.3691 108.3752 110.1348 110.0579 113.8383 106.389 108.1199 108.0031 104.063 111.0693 113.6069 109.3396 110.6313 108.0612 111.6969 120.3183 127.9816 109.5573 128.1376 122.2828 124.9915 126.0528 108.9545 110.1728 109.7229 112.2041 106.6387 109.3638 108.57 114.7923 110.1224 108.9259 108.3879 108.3713 105.8528 126.4824 114.2711 119.2443 120.9515 122.1292 116.9193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.2821 -179.9302 76.4941 -167.7001 -48.6512 -142.4245 6.4436 3.1904 152.0585 0.5165 144.9144 -140.4173 3.9806 -150.8451 -29.5408 90.5775 -80.6179 40.6863 160.8046 61.21 -177.4857 -57.3674 -83.4044 37.4283 157.9719 -152.6988 -31.8662 88.6775 63.783 -175.3844 -54.8408 134.6325 -10.2357 -6.2957 -151.1639 141.4364 -38.7066 -146.2293 33.6277 -6.6188 173.2382 127.8089 -51.8206 -162.5977 17.7728 -16.8005 163.5701 179.9427 -0.1754 0.0882 179.97 121.1065 -121.1674 -0.0341 -58.7875 58.9386 -179.9281 121.7108 -121.3019 0.1 -58.4005 58.5868 179.9887 122.6519 5.1123 -116.9577 5.7242 -111.8154 126.1146 -114.6893 127.7711 5.7011 -126.5086 54.1029 -5.6309 174.9806 116.0893 -63.2992 175.3376 -4.2869 -65.9323 114.4432 52.9642 -126.6603 2.9703 -178.7349 -177.6994 0.5954 52.7569 -64.3576 174.8627 -126.5223 116.3633 -4.4164 -178.6538 0.9657 2.9325 -177.4479 -84.3941 38.2419 153.9114 93.7052 -143.6588 -27.9892 5.707 -174.8432 -117.8584 61.5913 127.7028 -52.8474 179.5839 -0.4038 0.1588 -179.8289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00074 0.00112 0.00124 0.00166 0.00173 0.00211 0.00229 0.00265 0.00377 0.00595 0.00790 0.01257 0.01402 0.01473 0.01782 0.01857 0.01903 0.01963 0.02097 0.02237 0.02392 0.02411 0.02669 0.02964 0.03172 0.03426 0.03705 0.03882 0.03972 0.04362 0.04420 0.04507 0.04549 0.04582 0.04643 0.04833 0.05225 0.05259 0.05416 0.05532 0.05546 0.05753 0.05842 0.05869 0.06274 0.06392 0.06661 0.06769 0.08476 0.08842 0.09428 0.10274 0.11121 0.11883 0.11945 0.12030 0.12100 0.12166 0.12222 0.12397 0.12847 0.13204 0.13505 0.13613 0.13915 0.14008 0.14113 0.14244 0.14376 0.14611 0.14641 0.14730 0.15527 0.15713 0.17045 0.17074 0.17829 0.18193 0.18549 0.18733 0.19692 0.20407 0.20761 0.21155 0.21674 0.21939 0.22554 0.23062 0.23444 0.25346 0.26018 0.26916 0.27175 0.28695 0.29941 0.30990 0.31314 0.31632 0.31814 0.31858 0.32304 0.32316 0.32354 0.32427 0.32629 0.32755 0.32826 0.32910 0.32974 0.33220 0.33380 0.33521 0.33576 0.33666 0.33927 0.34047 0.34201 0.34222 0.34340 0.34406 0.34639 0.34681 0.34790 0.34874 0.35037 0.35114 0.35582 0.35658 0.35986 0.38064 0.38646 0.44026 0.53595 0.61179 0.61861 0.73133 0.77960 Angle between quadratic step and forces= 77.19 degrees. 1 2 0.00027260 0.00000006 0.00000006 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 2.55978 2.75041 2.30564 2.32257 2.85180 2.90511 2.86484 2.86677 2.89915 2.79653 2.04799 2.78025 2.04621 2.06902 2.05935 2.06845 2.06908 2.06109 2.06789 2.53786 2.05408 2.84944 2.84662 2.89124 2.85447 2.06388 2.07227 2.07237 2.06434 2.07184 2.07185 2.05972 2.86514 2.06501 2.06140 2.55175 2.80674 2.77466 2.82838 2.06982 2.06930 2.05990 2.85597 2.07086 2.07066 2.51708 2.05637 2.05020 2.05168 2.04189 2.06059 2.09792 2.09118 2.01753 1.97439 2.15504 1.97524 2.07957 1.96442 2.02567 2.12183 2.00371 2.08833 2.04136 1.99235 1.92982 1.96370 1.90775 1.89110 1.88231 1.88693 1.91950 1.96782 1.91877 1.88820 1.88255 1.88465 2.21341 2.01810 2.05167 2.13548 1.93685 2.21084 2.10719 2.18359 1.99241 1.97552 1.87231 1.88375 1.83917 1.96298 1.92805 1.93140 1.93102 1.95739 1.85773 1.89140 1.89150 1.92222 1.92087 1.98685 1.85684 1.88705 1.88501 1.81624 1.93853 1.98281 1.90834 1.93088 1.88602 1.94948 2.09995 2.23370 1.91214 2.23642 2.13424 2.18151 2.20004 1.90161 1.92288 1.91503 1.95833 1.86120 1.90876 1.89490 2.00350 1.92200 1.90112 1.89173 1.89144 1.84748 2.20753 1.99441 2.08121 2.11100 2.13156 2.04063 -0.00492 -3.14038 1.33507 -2.92692 -0.84912 -2.48578 0.11246 0.05568 2.65392 0.00902 2.52923 -2.45074 0.06947 -2.63274 -0.51558 1.58088 -1.40705 0.71011 2.80657 1.06832 -3.09771 -1.00125 -1.45568 0.65325 2.75713 -2.66510 -0.55617 1.54771 1.11322 -3.06104 -0.95715 2.34978 -0.17865 -0.10988 -2.63831 2.46853 -0.67556 -2.55218 0.58691 -0.11552 3.02358 2.23069 -0.90444 -2.83787 0.31019 -0.29322 2.85484 3.14059 -0.00306 0.00154 3.14107 2.11371 -2.11477 -0.00059 -1.02604 1.02867 -3.14034 2.12425 -2.11712 0.00175 -1.01928 1.02253 3.14140 2.14068 0.08923 -2.04130 0.09991 -1.95155 2.20111 -2.00171 2.23003 0.09950 -2.20799 0.94427 -0.09828 3.05399 2.02614 -1.10478 3.06022 -0.07482 -1.15074 1.99741 0.92440 -2.21064 0.05184 -3.11951 -3.10144 0.01039 0.92078 -1.12325 3.05193 -2.20823 2.03092 -0.07708 -3.11810 0.01686 0.05118 -3.09705 -1.47296 0.66745 2.68626 1.63546 -2.50732 -0.48850 0.09961 -3.05159 -2.05702 1.07497 2.22884 -0.92236 3.13433 -0.00705 0.00277 -3.13861 -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 0.00000 -0.00000 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0.5452660 0.1120553 0.1085786 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= 1.71D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.43D-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 -965.639831019623 -965.639831020 1 9.613205950841e+02 -5.794878142158e+03 2.094124920903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14914 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 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= 2.54D+02 5.71D+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= 3.38D+01 1.28D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.64D-01 5.59D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.16D-03 3.19D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.82D-06 1.06D-04. 111 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.90D-09 4.55D-06. 34 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 7.19D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 8.82D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 868 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.470 33.427 324.119 -12.295 -2.880 305.827 386.424 34.962 323.639 -11.435 -4.490 308.346 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88271.700S 2024-10-10T22:57:49.000 -19.17643 -19.12179 -19.12164 -10.31334 -10.26714 -10.24441 -10.20862 -10.19878 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17587 -10.16825 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11598 -1.04998 -1.03005 -0.88521 -0.87325 -0.80658 -0.80270 -0.76092 -0.74725 -0.73336 -0.71004 -0.69025 -0.68625 -0.68045 -0.67351 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53582 -0.51307 -0.50262 -0.49466 -0.48081 -0.47451 -0.46694 -0.46550 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42545 -0.41602 -0.41426 -0.40798 -0.40052 -0.39720 -0.39309 -0.39056 -0.38497 -0.38166 -0.37841 -0.37699 -0.36850 -0.36418 -0.36252 -0.35699 -0.35150 -0.34194 -0.32769 -0.32141 -0.31965 -0.29761 -0.28221 -0.27055 -0.26713 -0.26365 -0.22741 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2.19078 2.19682 2.21352 2.22227 2.23563 2.24088 2.25608 2.27826 2.29399 2.30193 2.31278 2.32581 2.34894 2.35100 2.37150 2.38103 2.39462 2.40219 2.42286 2.43462 2.44191 2.45178 2.45891 2.47142 2.47477 2.48674 2.49063 2.50522 2.51153 2.51614 2.52297 2.53271 2.54035 2.54184 2.55098 2.55383 2.55806 2.56338 2.56779 2.57662 2.57992 2.59223 2.59618 2.60892 2.61307 2.62125 2.63420 2.63888 2.64766 2.65789 2.66721 2.67218 2.67387 2.68383 2.69423 2.70961 2.72726 2.73146 2.73622 2.74532 2.75707 2.76104 2.77167 2.77522 2.78140 2.78474 2.79862 2.82389 2.82992 2.84286 2.85447 2.85712 2.87176 2.87973 2.88424 2.88935 2.89592 2.90355 2.92256 2.92731 2.94017 2.94815 2.95239 2.97033 2.98086 2.98200 3.00552 3.01636 3.04810 3.06051 3.07595 3.08101 3.09039 3.11203 3.12368 3.12927 3.14053 3.16712 3.17359 3.17468 3.19472 3.20717 3.22219 3.23061 3.24561 3.26411 3.29847 3.31230 3.33755 3.34976 3.36098 3.36844 3.45149 3.49690 3.52926 3.54852 3.58426 3.62147 3.65795 3.66858 3.67907 3.70065 3.76850 3.76932 3.78637 3.80289 3.81036 3.81756 3.83138 3.83607 3.84214 3.84620 3.85477 3.85821 3.87194 3.89037 3.92851 3.99175 4.05066 4.08165 4.14792 4.19642 4.21244 4.26865 4.28202 4.30475 4.31604 4.40733 4.44996 4.53925 4.57338 4.59752 5.07467 5.09014 5.11554 5.21424 5.29309 5.40197 5.65882 5.73300 5.89227 23.65282 23.69779 23.77899 23.80785 23.83221 23.86595 23.87698 23.89267 23.91391 23.94155 23.95302 23.97702 23.98908 23.99686 23.99963 24.01797 24.20064 24.24857 24.27286 49.93234 50.01675 50.02350 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 0.096923 -0.350698 -0.452426 0.280831 0.535822 -0.126177 -0.591416 -0.598874 -0.192418 -0.407454 0.151735 -0.485392 -0.646026 -0.775723 -0.120461 0.153930 1.103599 -0.193972 -0.588574 -0.877459 0.041922 -0.502048 0.168888 0.191718 0.159338 0.155827 0.162747 0.160495 0.153961 0.163279 0.139158 0.234555 0.160407 0.158497 0.150872 0.162806 0.164570 0.152469 0.242411 0.223822 0.191374 0.197595 0.178946 0.196614 0.185255 0.165639 0.160596 0.162516 -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 0.096923 -0.350698 -0.452426 0.280831 0.704710 0.065540 -0.113504 -0.121138 -0.053259 -0.407454 0.151735 -0.250837 -0.176250 -0.295878 0.345772 0.153930 1.103599 -0.193972 -0.020659 -0.495589 0.207560 -0.178936 0.00000 1.59960475e+00 2.34401403e+00 4.55096606e-01 3.98470124e+02 3.34266775e+01 3.24118540e+02 -1.22952964e+01 -2.88006882e+00 3.05827337e+02 -6.5579 -5.0071 -0.0006 0.0004 0.0005 5.6033 8.4399 19.1851 28.5226 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 8.0948 19.0218 28.4401 35.4999 37.5158 65.0514 77.0379 89.7592 97.4713 105.8810 127.0523 127.9341 136.5838 141.8748 162.3656 171.5199 185.8493 207.5062 220.8322 246.8294 271.6782 293.5184 296.1184 302.9232 334.2651 350.6368 358.1453 373.5257 403.5615 438.6009 445.3436 467.1133 503.9820 516.2684 525.2655 552.0548 554.5798 583.6272 592.3185 635.6006 656.5770 706.6350 738.5379 761.7534 789.6207 833.9603 839.0655 870.1045 879.7571 898.7282 910.9025 926.2911 944.8482 962.0389 968.6347 972.8951 979.2529 987.4527 1006.7149 1011.6223 1028.7135 1035.1547 1038.1003 1048.6877 1061.6145 1062.6873 1077.1605 1086.9729 1096.9005 1098.0013 1113.2723 1126.6336 1158.7354 1171.2534 1186.1378 1210.2101 1212.5143 1236.4822 1259.9412 1275.1328 1314.5294 1315.6851 1323.6196 1336.8118 1347.8531 1365.4337 1374.3751 1395.7472 1404.4708 1407.4478 1410.3173 1412.5211 1417.1405 1424.2136 1437.4048 1451.7195 1451.8709 1455.3812 1458.5833 1467.1498 1470.0051 1472.0497 1476.0559 1479.3803 1480.7710 1488.5438 1497.4587 1651.1995 1680.9500 1688.3387 1701.7296 1713.5206 3003.2387 3011.6507 3020.1782 3023.9097 3024.0087 3025.7902 3045.9913 3050.3292 3052.1264 3067.7750 3073.5357 3074.2096 3077.3363 3077.8684 3093.7615 3111.5108 3116.9527 3118.2837 3123.2434 3123.4418 3126.9803 3136.2321 3138.4882 3164.6029 3176.4844 3209.7318 4.0228 4.6842 3.5032 3.7511 4.1013 4.3465 3.0296 5.3761 3.1799 1.4503 1.1006 1.8152 2.5776 2.1519 2.6202 2.3766 1.2948 1.4243 2.3549 1.3983 3.2728 2.2467 3.7542 2.7736 3.2636 5.0160 3.1350 3.4573 2.4981 2.7304 3.0110 2.4453 3.4098 3.1590 2.2919 2.9744 1.5853 2.7704 3.6281 4.2476 3.9075 4.6742 3.6701 4.1461 4.0191 3.5393 3.6386 2.6872 1.6788 2.6712 2.4894 3.2899 1.3641 1.8683 1.3995 2.1265 1.4747 1.4948 1.7405 1.3403 1.2068 1.9019 2.0888 2.2888 1.6708 2.3490 1.7325 1.8809 1.6432 1.4653 2.0547 1.9214 2.2792 2.5765 1.3443 2.1437 1.9072 1.2895 2.4959 1.6541 1.9410 1.3228 1.9706 1.7634 1.3918 1.3770 1.7165 1.3519 1.3121 1.6231 1.3973 1.2597 1.2462 1.1147 1.1976 1.0739 1.5932 1.0452 1.1669 1.0909 1.0417 1.0458 1.0712 1.0656 1.1000 1.0574 1.2650 9.8947 11.4270 4.5746 9.4293 6.1852 1.0379 1.0413 1.0384 1.0389 1.0574 1.0412 1.0999 1.0994 1.1010 1.0620 1.0983 1.1021 1.1015 1.0856 1.1006 1.0997 1.1031 1.0966 1.0607 1.0981 1.1007 1.0899 1.0879 1.0875 1.0882 1.1156 0.0002 0.0010 0.0017 0.0028 0.0034 0.0108 0.0106 0.0255 0.0178 0.0096 0.0105 0.0175 0.0283 0.0255 0.0407 0.0412 0.0264 0.0361 0.0677 0.0502 0.1423 0.1140 0.1940 0.1500 0.2148 0.3633 0.2369 0.2842 0.2397 0.3095 0.3518 0.3144 0.5103 0.4961 0.3726 0.5341 0.2873 0.5560 0.7500 1.0110 0.9925 1.3752 1.1794 1.4175 1.4764 1.4503 1.5093 1.1986 0.7655 1.2712 1.2170 1.6631 0.7175 1.0188 0.7737 1.1859 0.8332 0.8588 1.0393 0.8082 0.7525 1.2007 1.3263 1.4830 1.1094 1.5629 1.1843 1.3093 1.1649 1.0409 1.5004 1.4369 1.8030 2.0825 1.1144 1.8498 1.6520 1.1615 2.3344 1.5846 1.9762 1.3492 2.0341 1.8567 1.4898 1.5126 1.9103 1.5517 1.5249 1.8943 1.6375 1.4808 1.4746 1.3321 1.4579 1.3334 1.9786 1.3044 1.4627 1.3836 1.3263 1.3352 1.3751 1.3740 1.4211 1.3805 1.6713 15.8946 19.0235 7.6828 16.0884 10.7000 5.5157 5.5646 5.5807 5.5973 5.6969 5.6163 6.0124 6.0271 6.0426 5.8887 6.1127 6.1366 6.1462 6.0592 6.2067 6.2728 6.3142 6.2824 6.0962 6.3121 6.3409 6.3159 6.3139 6.4169 6.4692 6.7718 0.5534 2.7873 1.3521 0.7099 2.3028 3.9119 0.8044 3.0878 7.1157 0.6334 1.1609 0.8622 0.6888 0.3734 6.4987 0.7199 2.1117 0.6570 2.6329 2.1416 1.9343 4.7177 9.5776 1.4752 9.0382 24.7306 1.0245 7.3334 4.6450 2.4245 9.0321 2.9240 17.1877 3.8730 2.0997 27.9381 16.7237 0.8909 6.7903 21.5366 3.0580 9.3835 13.9188 53.0077 12.5844 7.4923 36.9993 2.8429 98.7204 26.1332 3.1046 31.9093 107.9094 15.4538 1.6177 28.4166 26.2987 19.2435 135.5249 26.7017 39.4061 43.0504 46.6411 17.3910 9.9161 4.7469 4.5794 74.9700 3.1033 52.7348 32.0846 430.7425 476.4892 180.0180 7.1959 74.2440 57.4496 48.2818 39.9858 6.4113 74.0347 5.9735 72.2736 8.3874 26.7167 43.1280 42.2550 91.6492 7.8936 104.2761 20.7602 17.5472 6.5836 19.1500 10.9295 39.4435 58.4092 0.1024 4.9242 62.5535 30.4788 7.4481 11.2921 2.9368 10.2564 29.6620 8.2948 1132.3992 711.2775 40.9155 75.6275 21.4238 52.4256 82.9068 26.5374 91.0171 23.4516 9.9429 27.9723 48.6889 11.4047 5.8439 7.0600 18.9395 85.6110 16.8046 46.1766 29.8362 5.2973 39.9365 18.4871 20.2212 18.5212 19.6734 22.5035 11.3859 9.3543 17.7084 0.01 -0.07 0.04 0.00 -0.09 0.05 -0.05 0.05 0.00 0.05 -0.09 0.01 0.01 -0.04 0.02 0.00 -0.10 0.05 0.10 -0.09 -0.03 0.07 -0.12 0.01 -0.02 -0.01 0.04 0.01 -0.09 0.05 -0.09 0.09 -0.01 0.02 -0.05 0.02 -0.11 0.11 0.01 -0.13 0.21 -0.09 -0.03 -0.03 0.03 0.04 -0.01 -0.00 0.02 0.03 -0.02 -0.02 0.02 0.00 0.09 -0.02 -0.02 0.03 0.07 -0.05 0.02 0.11 -0.06 -0.00 0.11 -0.04 0.01 -0.00 0.01 -0.01 -0.12 0.08 0.12 -0.13 -0.03 0.09 -0.06 -0.03 0.12 -0.07 -0.05 0.09 -0.09 -0.02 0.03 -0.13 0.04 0.09 -0.17 0.01 0.00 -0.09 0.09 0.04 -0.07 0.03 -0.08 0.15 -0.08 -0.20 0.16 0.05 -0.08 0.03 0.06 -0.25 0.27 -0.04 -0.09 0.28 -0.19 -0.10 0.18 -0.09 -0.06 -0.03 0.04 -0.03 -0.04 0.04 0.11 -0.05 -0.01 0.08 -0.03 -0.01 0.10 0.01 -0.04 0.07 0.06 -0.08 0.02 0.09 -0.05 0.02 0.15 -0.08 -0.01 0.15 -0.05 -0.01 0.08 -0.02 -0.02 -0.01 -0.09 0.00 0.01 -0.08 0.02 -0.02 0.23 -0.04 -0.02 -0.06 -0.02 0.01 -0.02 -0.03 -0.01 -0.06 -0.02 -0.01 -0.11 -0.09 -0.06 -0.05 -0.04 0.01 0.04 -0.01 -0.00 -0.08 -0.01 0.03 0.10 -0.02 -0.04 -0.08 -0.04 0.03 0.16 0.06 0.05 0.11 -0.02 -0.03 -0.01 -0.02 -0.02 -0.09 0.00 -0.02 0.02 0.01 -0.02 0.10 -0.02 -0.01 -0.20 0.03 -0.00 0.07 0.12 0.05 0.07 0.18 0.08 0.02 0.01 0.04 -0.03 -0.06 -0.03 -0.04 -0.03 -0.03 -0.14 0.02 0.01 -0.11 -0.02 -0.01 -0.09 -0.09 -0.05 -0.03 -0.11 -0.06 -0.02 -0.10 -0.08 -0.08 -0.09 0.00 0.04 -0.03 -0.07 -0.09 -0.05 0.03 0.21 -0.01 0.04 0.18 -0.09 0.01 0.16 0.11 0.06 0.13 0.05 0.04 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Gaussian 16 10-Oct-2024 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=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bioallethrin_S CONF249 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1773.8243739429 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 -0.0480778191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256632 0.000000 4.633196 5.554458 0.000000 3.601316 3.180802 7.351239 0.000000 3.737304 3.000924 7.976747 1.509106 0.000000 2.329401 2.407760 6.644819 1.537317 1.534163 0.000000 4.102782 3.148178 7.029950 1.516009 2.593888 2.641819 0.000000 4.517793 4.607606 8.096000 1.517031 2.623376 2.584535 2.531025 0.000000 4.752210 4.320587 9.221450 2.632678 1.479860 2.599124 3.894056 3.090257 0.000000 1.354576 1.220092 5.490592 2.626082 2.598381 1.471247 3.062038 3.855635 3.811123 0.000000 5.840459 5.132489 10.322939 3.817444 2.525004 3.812985 4.877069 4.300404 1.342979 4.838200 0.000000 1.455452 2.681332 3.594096 4.869115 4.972038 3.686880 5.071358 5.876439 6.051820 2.396414 7.036508 0.000000 6.987442 6.540269 11.566356 5.053446 3.893158 5.020239 6.224438 5.205151 2.479303 6.131446 1.507857 8.222993 0.000000 6.359091 5.142327 10.626065 4.452126 3.096600 4.499930 5.138236 5.247477 2.529788 5.204220 1.506367 7.364730 2.530182 0.000000 2.492563 3.127146 2.438550 5.231998 5.657296 4.415335 5.017487 6.217017 6.925251 3.128129 7.960476 1.529979 9.248390 8.199819 0.000000 2.388671 4.139312 3.481849 5.964182 6.085606 4.691801 6.338846 6.744271 6.981621 3.644697 7.993719 1.510521 9.025046 8.476951 2.418295 0.000000 3.397594 5.004394 2.406356 6.798412 7.127194 5.692368 6.972980 7.508229 8.122230 4.615249 9.189367 2.369220 10.261289 9.654978 2.429161 1.350330 0.000000 3.490622 4.597962 1.229050 6.488969 6.984055 5.623360 6.347310 7.289267 8.170041 4.441156 9.252626 2.401441 10.462678 9.590769 1.516166 2.303618 1.468287 0.000000 2.955566 4.829694 4.889364 6.375690 6.267329 4.945199 7.047928 7.042537 6.877264 4.169609 7.806641 2.598604 8.641748 8.410536 3.833521 1.485260 2.549098 3.757202 0.000000 4.755567 6.488746 3.003876 8.122047 8.481017 7.009117 8.354219 8.690063 9.387856 6.035344 10.469266 3.832171 11.451378 11.014106 3.860201 2.561204 1.496715 2.596825 3.188701 0.000000 5.218301 7.194291 3.766486 8.271929 8.785451 7.259532 8.602958 8.579453 9.601151 6.536842 10.767362 4.655535 11.653633 11.486051 4.682744 3.393102 2.534023 3.484065 3.774906 1.511313 0.000000 4.763218 6.849005 4.124840 7.435731 8.067921 6.536378 7.845431 7.563678 8.830480 6.037638 10.056974 4.564212 10.899249 10.887628 4.636925 3.500369 2.947437 3.722798 3.844482 2.540087 1.331979 0.000000 3.997824 2.626820 8.004223 2.176939 1.083751 2.191701 2.673828 3.507515 2.184893 2.694927 2.765225 5.008779 4.261950 2.765112 5.612957 6.274488 7.299622 7.040324 6.563227 8.721999 9.190866 8.591157 0.000000 2.437056 3.282369 6.839227 2.220923 2.243319 1.082808 3.514124 2.676069 2.772557 2.154236 4.039617 3.886006 4.994390 4.997867 4.779330 4.568374 5.609144 5.777589 4.572414 6.786518 6.871660 6.061142 3.095622 0.000000 4.050763 3.487266 6.362620 2.159502 3.467548 3.080049 1.094878 2.802170 4.757768 3.299549 5.846282 4.910974 7.147346 6.198372 4.606759 6.086482 6.534661 5.803622 6.936330 7.852556 8.012485 7.225441 3.650089 3.798210 0.000000 3.978001 2.478426 6.773214 2.179668 2.727756 2.834305 1.089760 3.487443 4.148333 2.808057 4.978187 4.729404 6.430596 4.961803 4.644702 6.129824 6.779274 6.082564 6.907870 8.226766 8.664432 8.055586 2.390417 3.863210 1.771350 0.000000 5.182384 4.112365 8.007476 2.143275 3.092761 3.525664 1.094576 2.752870 4.165770 4.104266 4.987408 6.160753 6.268229 5.166033 6.062915 7.432681 8.052995 7.385839 8.119167 9.424156 9.632558 8.830411 3.122131 4.340649 1.769599 1.768436 0.000000 5.526907 5.325298 9.013234 2.152968 3.078260 3.470757 2.813869 1.094912 3.346602 4.732259 4.338058 6.857367 5.156174 5.202951 7.128976 7.796004 8.549657 8.253689 8.110459 9.751981 9.642557 8.613046 3.832628 3.670474 3.209050 3.797024 2.589477 0.000000 4.611064 5.025987 8.478444 2.184158 2.812121 2.709325 3.488989 1.090681 2.826673 4.112973 4.050975 6.045979 4.717876 5.239169 6.604549 6.740926 7.598210 7.588495 6.811635 8.696373 8.508496 7.459732 3.852334 2.396968 3.783694 4.339603 3.778870 1.770266 0.000000 4.542781 4.901674 7.592638 2.151968 3.502243 3.072331 2.743759 1.094279 4.126221 4.107055 5.372676 5.816091 6.270945 6.291914 5.961568 6.589172 7.182755 6.894904 7.012662 8.288481 8.059793 6.983735 4.316572 3.083508 2.566767 3.766241 3.038743 1.769546 1.767473 0.000000 4.866144 4.912242 9.349613 2.891602 2.182436 2.800802 4.333589 2.860351 1.086970 4.165220 2.082199 6.256984 2.637364 3.489711 7.175215 7.002627 8.127658 8.292527 6.779402 9.290818 9.344097 8.481237 3.112791 2.565165 5.036045 4.781426 4.631716 3.205706 2.234604 3.836732 0.000000 2.071216 2.503182 4.255780 5.202180 5.019541 3.964753 5.388892 6.373869 6.059630 2.582758 6.877918 1.092159 8.083074 7.026103 2.193395 2.151353 3.077387 3.128039 2.914305 4.469064 5.476924 5.524702 4.867615 4.285836 5.410366 4.865305 6.442690 7.296008 6.537478 6.469756 6.405521 0.000000 7.888815 7.279328 12.407238 5.592956 4.537414 5.803833 6.633109 5.650913 3.204880 6.947917 2.154760 9.134000 1.096598 2.790440 10.075969 10.004250 11.214799 11.336931 9.684747 12.434766 12.624531 11.834928 4.824339 5.859730 7.592303 6.868324 6.498578 5.390778 5.255180 6.729270 3.408922 8.995932 0.000000 7.320266 6.881336 11.923460 5.833991 4.536969 5.573690 7.000659 6.121202 3.205018 6.527298 2.154529 8.458623 1.096650 2.791270 9.590884 9.197553 10.485942 10.779038 8.694510 11.644998 11.922083 11.254795 4.782288 5.521188 7.931904 7.088042 7.127786 6.166775 5.601210 7.170721 3.408630 8.207686 1.756664 0.000000 6.923371 6.813005 11.512036 5.053311 4.088548 4.987344 6.369284 4.935895 2.609944 6.218328 2.170041 8.234828 1.092401 3.482292 9.286835 8.904201 10.121069 10.406343 8.442208 11.229514 11.298810 10.472567 4.694852 4.743517 7.187355 6.721507 6.458924 4.945527 4.258676 5.941835 2.297553 8.215657 1.775074 1.775186 0.000000 6.709385 5.534829 10.993148 5.307913 3.856089 5.098307 6.030182 6.157266 3.242028 5.643546 2.146667 7.607544 2.778937 1.096368 8.560385 8.649139 9.881015 9.915913 8.461182 11.207262 11.756840 11.245526 3.476270 5.524571 7.067219 5.753158 6.155064 6.205414 6.056287 7.189239 4.116855 7.143937 3.127898 2.590532 3.783458 0.000000 7.321539 6.019102 11.511965 5.038060 3.853193 5.345080 5.595825 5.686271 3.239025 6.121389 2.145701 8.348195 2.779165 1.096375 9.096655 9.498551 10.647252 10.515606 9.472026 12.021630 12.464226 11.821658 3.530948 5.858989 6.680132 5.476970 5.410954 5.431708 5.734117 6.745122 4.114122 8.033714 2.589884 3.130948 3.782612 1.755673 0.000000 5.824254 4.325347 9.865920 4.003178 2.717424 4.082853 4.441064 5.043439 2.721199 4.578316 2.187303 6.728501 3.493410 1.089956 7.438627 7.954825 9.068956 8.879271 8.056980 10.480140 11.028788 10.480813 2.048661 4.781562 5.506615 4.096966 4.517179 5.057420 5.228278 6.011146 3.797051 6.361271 3.799760 3.800352 4.337516 1.770121 1.768817 0.000000 2.518285 3.083525 2.810929 4.581985 5.264646 4.024466 4.247270 5.457350 6.585326 2.956448 7.700598 2.176472 9.003059 8.010723 1.092755 3.108512 3.118082 2.142481 4.439952 4.468221 4.998805 4.687468 5.307244 4.429515 3.683313 4.025635 5.262319 6.332279 5.946881 5.093059 6.795031 2.965777 9.769372 9.463370 9.002045 8.502515 8.837802 7.249717 0.000000 3.233065 3.140890 2.757814 5.642212 5.969301 4.924134 5.217265 6.779393 7.303941 3.539996 8.231015 2.206241 9.591116 8.273043 1.090847 3.231233 3.211825 2.157365 4.601320 4.576922 5.565281 5.648368 5.726663 5.460277 4.885748 4.643003 6.201395 7.605937 7.259712 6.596075 7.695674 2.386366 10.375287 9.901859 9.745823 8.600231 9.137683 7.419485 1.767256 0.000000 3.242000 4.723581 5.508893 6.564462 6.212696 5.063894 7.255044 7.375896 6.755343 4.228104 7.532901 2.833341 8.353700 8.011369 4.216944 2.127838 3.278694 4.352576 1.095300 3.988278 4.768365 4.930525 6.387603 4.788577 7.289526 6.994468 8.309233 8.401852 7.135354 7.492442 6.768386 2.723731 9.408941 8.286854 8.254107 7.935107 9.097186 7.673011 4.930212 4.789016 0.000000 2.698431 4.749186 5.450074 5.757899 5.667840 4.337502 6.608027 6.266165 6.145569 3.867555 7.126963 2.906853 7.875717 7.888187 4.194207 2.121980 3.222305 4.301632 1.095024 3.891087 4.127556 3.844182 6.118751 3.778384 6.533142 6.610235 7.642385 7.338058 5.924269 6.264080 5.922014 3.352174 8.918821 7.983070 7.581637 7.997470 8.927837 7.629384 4.564633 5.060847 1.756590 0.000000 3.972090 5.894630 5.131843 7.363787 7.305670 5.959371 8.042455 7.927924 7.858875 5.230292 8.789708 3.523374 9.545929 9.441186 4.561494 2.148925 2.729927 4.142372 1.090050 2.810822 3.280474 3.570079 7.639403 5.503863 7.861992 7.939328 9.114251 9.010416 7.646327 7.826991 7.683590 3.866604 10.603694 9.568393 9.283339 9.463609 10.505389 9.122007 5.191382 5.339657 1.783150 1.774132 0.000000 5.144352 6.879665 3.935820 8.645448 8.837194 7.406300 8.991310 9.251154 9.641359 6.432159 10.647282 4.203622 11.557599 11.182888 4.526675 2.793085 2.137657 3.423727 2.970821 1.095851 2.128340 3.207207 9.063824 7.128136 8.589414 8.820186 10.077549 10.328899 9.166610 8.944128 9.540205 4.647460 12.579599 11.651981 11.339944 11.273903 12.226190 10.702018 5.254454 5.173432 3.612042 3.808045 2.324592 0.000000 5.510643 7.027596 2.666850 8.815070 9.231004 7.780682 8.887098 9.432201 10.228437 6.714327 11.306772 4.441391 12.353864 11.770484 4.147184 3.375560 2.122423 2.700581 4.176691 1.095746 2.128049 3.256650 9.396438 7.656692 8.323324 8.701258 9.940609 10.467502 9.528737 8.981634 10.189265 5.013661 13.317630 12.559949 12.175179 11.975095 12.763355 11.167774 4.778155 4.685822 4.873218 4.937513 3.827106 1.748591 0.000000 6.296215 8.270593 4.501259 9.333787 9.852851 8.326190 9.668666 9.586982 10.633274 7.620502 11.795480 5.702694 12.638904 12.537245 5.696442 4.392560 3.493395 4.404540 4.638621 2.195505 1.088184 2.091533 10.271507 7.900464 9.052053 9.742380 10.688726 10.646158 9.485208 9.036267 10.338782 6.476160 13.620180 12.886873 12.250125 12.787384 13.521680 12.097276 6.029156 6.525756 5.583472 5.017307 3.965168 2.528576 2.475418 0.000000 5.589389 7.704453 5.031013 7.939602 8.652415 7.141817 8.402327 7.869556 9.328241 6.816990 10.581819 5.553983 11.338277 11.511873 5.614734 4.532911 4.031735 4.735731 4.733755 3.518456 2.106579 1.084921 9.265596 6.573738 7.741601 8.726371 9.331120 8.887072 7.705626 7.216827 8.873515 6.536224 12.252221 11.734236 10.823461 11.908282 12.414490 11.162037 5.542701 6.640515 5.825249 4.582654 4.392408 4.104413 4.142131 2.421658 0.000000 3.772529 5.860242 3.880537 6.352064 7.002192 5.470932 6.774653 6.518680 7.800771 5.007867 9.041347 3.750668 9.928317 9.860052 3.883228 2.920222 2.641076 3.270575 3.396412 2.823518 2.119225 1.085703 7.530918 5.029797 6.185111 6.999095 7.764354 7.573884 6.450987 5.968990 7.484229 4.770460 10.844785 10.320638 9.533594 10.255462 10.778351 9.441078 3.823224 4.948890 4.469626 3.249358 3.435233 3.539357 3.623214 3.074304 1.849963 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:-.5403,.1738,-.2358;.7527,-1.1197,-1.5577;-4.6355,-1.9752,-.515;2.4969,-1.2263,1.1001;3.1493,-.337,.0701;1.6738,-.1157,.4275;2.2468,-2.6762,.7349;2.7868,-1.025,2.5755;4.1375,.7121,.4058;.6308,-.4227,-.5637;5.2356,1.0374,-.2956;-1.6667,-.0454,-1.1311;6.1528,2.1377,.1754;5.6724,.377,-1.5771;-2.3035,-1.4273,-.9711;-2.7449,.9396,-.745;-3.9234,.3234,-.5112;-3.7531,-1.1291,-.6419;-2.4432,2.3922,-.6751;-5.232,.944,-.1335;-5.4047,1.2087,1.3444;-4.4829,1.0437,2.2916;3.276,-.8203,-.8917;1.4444,.7291,1.0648;1.3738,-3.0629,1.2706;2.083,-2.8151,-.3335;3.1133,-3.2777,1.0272;3.7155,-1.5372,2.8476;2.8864,.0268,2.8461;1.9788,-1.4534,3.1764;3.9391,1.2706,1.317;-1.3262,.1417,-2.1518;7.1675,1.7538,.3349;6.2345,2.9244,-.5842;5.8065,2.5924,1.1063;5.7466,1.1211,-2.3788;6.6751,-.0498,-1.4573;5.0059,-.4175,-1.9126;-1.8495,-1.9755,-.1419;-2.2322,-2.0474,-1.8657;-1.986,2.7285,-1.6119;-1.7103,2.5797,.1165;-3.333,2.9884,-.4727;-5.371,1.8881,-.6723;-6.0451,.2881,-.4642;-6.3907,1.5773,1.6206;-4.7031,1.2689,3.3298;-3.484,.6817,2.0683; 0.5452660 0.1120553 0.1085786 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= 1.71D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.43D-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 -965.639831019534 -965.639831020 1 9.613205962930e+02 -5.794878140397e+03 2.094124917933e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT905.400S 2024-10-10T23:02:30.000 -19.17643 -19.12179 -19.12164 -10.31334 -10.26714 -10.24441 -10.20862 -10.19878 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17587 -10.16825 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11598 -1.04998 -1.03005 -0.88521 -0.87325 -0.80658 -0.80270 -0.76092 -0.74725 -0.73336 -0.71004 -0.69025 -0.68625 -0.68045 -0.67351 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53582 -0.51307 -0.50262 -0.49466 -0.48081 -0.47451 -0.46694 -0.46550 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42545 -0.41602 -0.41426 -0.40798 -0.40052 -0.39720 -0.39309 -0.39056 -0.38497 -0.38166 -0.37841 -0.37699 -0.36850 -0.36418 -0.36252 -0.35699 -0.35150 -0.34194 -0.32769 -0.32141 -0.31965 -0.29761 -0.28221 -0.27055 -0.26713 -0.26365 -0.22741 -0.06237 -0.01801 0.00080 0.00410 0.01105 0.01401 0.01928 0.02146 0.02419 0.02926 0.03325 0.03778 0.04289 0.04385 0.04573 0.05081 0.05300 0.05451 0.05781 0.06164 0.06378 0.06633 0.07050 0.07566 0.07666 0.08086 0.08223 0.08516 0.08966 0.09123 0.09240 0.09538 0.10027 0.10217 0.10879 0.11204 0.11324 0.11828 0.12061 0.12567 0.12792 0.13191 0.13288 0.13357 0.13752 0.13793 0.13965 0.14161 0.14615 0.14699 0.15022 0.15511 0.15709 0.16194 0.16391 0.17076 0.17266 0.17708 0.18048 0.18124 0.18643 0.18699 0.18741 0.19526 0.19773 0.19889 0.19983 0.20112 0.20392 0.20699 0.20906 0.21211 0.21571 0.21759 0.21858 0.22109 0.22278 0.22517 0.22870 0.23274 0.23534 0.23857 0.23971 0.24261 0.24484 0.24638 0.25087 0.25264 0.25392 0.25687 0.26085 0.26135 0.26652 0.26968 0.27117 0.27350 0.27806 0.27880 0.28251 0.28461 0.28577 0.28857 0.29431 0.29556 0.30070 0.30491 0.30833 0.30910 0.31200 0.31790 0.31946 0.32213 0.32940 0.33022 0.33593 0.33785 0.34431 0.35291 0.35538 0.35776 0.35957 0.36552 0.36768 0.37200 0.37714 0.38258 0.39045 0.39393 0.39897 0.40381 0.40496 0.41285 0.42477 0.42908 0.43527 0.43740 0.44353 0.45202 0.46198 0.46454 0.46564 0.47333 0.48144 0.48330 0.49438 0.50351 0.50771 0.51260 0.52083 0.52881 0.53076 0.53431 0.54587 0.54833 0.55145 0.55896 0.56595 0.57007 0.57457 0.57945 0.58398 0.59108 0.59619 0.60218 0.60950 0.61260 0.62000 0.62488 0.62967 0.63079 0.63485 0.63814 0.64257 0.64860 0.65402 0.65815 0.66037 0.66721 0.66934 0.67076 0.67441 0.67999 0.68214 0.68840 0.69295 0.69397 0.69716 0.70259 0.70365 0.70753 0.71722 0.71991 0.72233 0.72475 0.73239 0.73461 0.73802 0.73895 0.74479 0.74731 0.75207 0.75225 0.75785 0.76488 0.76717 0.77347 0.77801 0.79409 0.79677 0.80563 0.80740 0.81379 0.82168 0.83132 0.83475 0.84044 0.84773 0.85257 0.86373 0.87888 0.88309 0.89135 0.89561 0.91398 0.92473 0.93800 0.94691 0.94705 0.95440 0.97048 0.98662 0.98955 1.00462 1.01087 1.02148 1.03333 1.04413 1.05441 1.07302 1.09093 1.09475 1.09599 1.10223 1.11329 1.13039 1.14243 1.14693 1.15384 1.15883 1.16686 1.17008 1.18080 1.18506 1.20817 1.21907 1.23808 1.25130 1.26185 1.27456 1.28089 1.30235 1.32249 1.32353 1.33109 1.33902 1.35564 1.36357 1.37674 1.39582 1.40572 1.40790 1.41533 1.42386 1.43461 1.43931 1.45026 1.46103 1.46290 1.46801 1.46859 1.47334 1.47724 1.47791 1.48461 1.49812 1.50396 1.50691 1.51428 1.52051 1.52547 1.53093 1.53183 1.54681 1.55818 1.56741 1.57768 1.58125 1.58690 1.58896 1.59533 1.59844 1.61321 1.62073 1.62251 1.63005 1.63653 1.64417 1.64816 1.65408 1.65692 1.66507 1.67453 1.67793 1.68192 1.69275 1.69636 1.70355 1.70441 1.71782 1.72188 1.72331 1.72985 1.73712 1.74386 1.75090 1.76096 1.76454 1.76649 1.77296 1.78377 1.78762 1.80137 1.81133 1.81827 1.82705 1.83119 1.83463 1.85172 1.85911 1.86068 1.87536 1.88229 1.89195 1.90202 1.90265 1.91228 1.92355 1.92805 1.94287 1.95376 1.96507 1.97397 1.98193 2.00649 2.01082 2.02068 2.02449 2.04360 2.04762 2.05382 2.06362 2.08148 2.08826 2.09602 2.11117 2.11400 2.12108 2.13032 2.14447 2.15110 2.15636 2.17249 2.17916 2.18161 2.19078 2.19682 2.21352 2.22226 2.23563 2.24088 2.25608 2.27826 2.29399 2.30193 2.31278 2.32581 2.34894 2.35100 2.37150 2.38103 2.39462 2.40219 2.42286 2.43462 2.44191 2.45178 2.45891 2.47142 2.47477 2.48674 2.49063 2.50522 2.51153 2.51614 2.52297 2.53271 2.54035 2.54184 2.55098 2.55383 2.55806 2.56338 2.56779 2.57662 2.57992 2.59223 2.59618 2.60892 2.61307 2.62125 2.63420 2.63888 2.64766 2.65789 2.66721 2.67218 2.67387 2.68383 2.69423 2.70961 2.72726 2.73146 2.73622 2.74532 2.75707 2.76104 2.77167 2.77522 2.78140 2.78474 2.79862 2.82389 2.82992 2.84286 2.85447 2.85712 2.87176 2.87973 2.88424 2.88935 2.89592 2.90355 2.92256 2.92731 2.94017 2.94815 2.95239 2.97033 2.98086 2.98200 3.00552 3.01636 3.04810 3.06051 3.07595 3.08101 3.09039 3.11203 3.12368 3.12927 3.14053 3.16712 3.17359 3.17468 3.19472 3.20717 3.22219 3.23061 3.24561 3.26411 3.29847 3.31230 3.33755 3.34976 3.36098 3.36844 3.45149 3.49690 3.52926 3.54852 3.58426 3.62147 3.65795 3.66858 3.67907 3.70065 3.76850 3.76932 3.78637 3.80289 3.81036 3.81756 3.83138 3.83607 3.84214 3.84620 3.85477 3.85821 3.87194 3.89037 3.92851 3.99175 4.05066 4.08165 4.14792 4.19642 4.21244 4.26865 4.28202 4.30475 4.31604 4.40733 4.44996 4.53925 4.57338 4.59752 5.07467 5.09014 5.11554 5.21424 5.29309 5.40197 5.65882 5.73300 5.89227 23.65282 23.69779 23.77899 23.80785 23.83221 23.86595 23.87698 23.89267 23.91391 23.94155 23.95302 23.97702 23.98908 23.99686 23.99963 24.01797 24.20064 24.24857 24.27286 49.93234 50.01675 50.02350 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 0.096923 -0.350698 -0.452426 0.280830 0.535822 -0.126177 -0.591416 -0.598874 -0.192418 -0.407454 0.151735 -0.485392 -0.646025 -0.775723 -0.120461 0.153930 1.103599 -0.193972 -0.588574 -0.877459 0.041922 -0.502048 0.168888 0.191718 0.159338 0.155827 0.162747 0.160495 0.153961 0.163279 0.139159 0.234555 0.160407 0.158497 0.150872 0.162806 0.164570 0.152469 0.242411 0.223822 0.191374 0.197595 0.178946 0.196614 0.185255 0.165639 0.160596 0.162516 -0.00000 4.0658 5.9579 1.1567 7.3051 -141.6045 -138.3417 -132.4342 -22.4438 5.0822 -6.1215 -4.1444 -0.8816 5.0259 -22.4438 5.0822 -6.1215 147.0102 18.8586 -0.1107 33.8992 138.3457 -13.6341 -6.0124 8.2263 1.2749 4.2164 -11462.9418 -1721.0388 -1263.6779 -590.8825 -125.1314 -101.3154 -33.1684 14.2260 3.4112 -2341.8706 -2102.5912 -486.9767 -35.6918 15.7473 4.2579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Bioallethrin_S CONF249 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.639831 RMSD=2.424e-09 Dipole=1.6661426,1.8992749,-1.3700273 Quadrupole=-3.511318,-2.2130376,5.7243556,-8.9580652,14.7329692,1.7504179 PG=C01 [X(C19H26O3)] 0 -0.4362547779 -0.0030674187 -0.2562037217 0 0.7771489723 -1.9056078305 -0.2756693861 0 -4.5846451835 -1.5347190728 1.1263323202 0 2.6186910108 -0.161956653 1.6442013933 0 3.2503886181 -0.2996207596 0.2806003246 0 1.7947846618 0.1724751503 0.3901370532 0 2.3235631422 -1.4277423874 2.4245665348 0 2.9689479661 1.0172581566 2.5319823929 0 4.2731875869 0.6329204367 -0.2430732021 0 0.7083403722 -0.7042386091 -0.0741685558 0 5.350539945 0.3151052732 -0.9792106204 0 -1.600416767 -0.7464218197 -0.7149966151 0 6.3086359637 1.3827577669 -1.4437552315 0 5.7237338284 -1.0786836284 -1.4118987222 0 -2.2603865167 -1.5741710826 0.3895878818 0 -2.6415155045 0.2645244621 -1.1342522545 0 -3.8233721317 0.0490261596 -0.5176761886 0 -3.68963177 -1.0693753006 0.4242145841 0 -2.3060489448 1.3197106214 -2.1242234096 0 -5.1028309938 0.8083907057 -0.6804859771 0 -5.2133502804 2.0534261897 0.1690663527 0 -4.2598375574 2.573105771 0.940373079 0 3.329878652 -1.3284329948 -0.0506758297 0 1.6082232551 1.2280915504 0.2373532651 0 1.4634062008 -1.2803167123 3.085741757 0 2.1161288015 -2.2787794724 1.776274168 0 3.1873687156 -1.6778723858 3.0485634437 0 3.8960444732 0.8125771084 3.0773536323 0 3.1014778072 1.9430017103 1.9707165093 0 2.1753656367 1.1790002744 3.2678585927 0 4.1218096665 1.6815090158 -0.0000698969 0 -1.2951431437 -1.3564400841 -1.5679308325 0 7.3201591793 1.1842475401 -1.0696683817 0 6.378317942 1.3899661144 -2.5381657526 0 6.0079639525 2.3789442343 -1.1112656748 0 5.7834334694 -1.1311236728 -2.5053837302 0 6.7208461941 -1.335101347 -1.0349971502 0 5.0279192404 -1.8462312784 -1.0732003584 0 -1.7870480232 -1.3872498088 1.3566059247 0 -2.2366952688 -2.648774111 0.203536486 0 -1.8777520279 0.8691502991 -3.0260210515 0 -1.5395645532 1.9837422556 -1.7111355602 0 -3.1743767208 1.9194240367 -2.3972814846 0 -5.2417749641 1.0923967079 -1.7297351468 0 -5.9419155157 0.1476077936 -0.4356153631 0 -6.1798175329 2.5501433021 0.1111194918 0 -4.4353800313 3.4793949131 1.5103533291 0 -3.2782423473 2.1180497143 1.0306316095 Gaussian 16 10-Oct-2024 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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.4363,-.0031,-.2562;.7771,-1.9056,-.2757;-4.5846,-1.5347,1.1263;2.6187,-.162,1.6442;3.2504,-.2996,.2806;1.7948,.1725,.3901;2.3236,-1.4277,2.4246;2.9689,1.0173,2.532;4.2732,.6329,-.2431;.7083,-.7042,-.0742;5.3505,.3151,-.9792;-1.6004,-.7464,-.715;6.3086,1.3828,-1.4438;5.7237,-1.0787,-1.4119;-2.2604,-1.5742,.3896;-2.6415,.2645,-1.1343;-3.8234,.049,-.5177;-3.6896,-1.0694,.4242;-2.306,1.3197,-2.1242;-5.1028,.8084,-.6805;-5.2134,2.0534,.1691;-4.2598,2.5731,.9404;3.3299,-1.3284,-.0507;1.6082,1.2281,.2374;1.4634,-1.2803,3.0857;2.1161,-2.2788,1.7763;3.1874,-1.6779,3.0486;3.896,.8126,3.0774;3.1015,1.943,1.9707;2.1754,1.179,3.2679;4.1218,1.6815,-.0001;-1.2951,-1.3564,-1.5679;7.3202,1.1842,-1.0697;6.3783,1.39,-2.5382;6.008,2.3789,-1.1113;5.7834,-1.1311,-2.5054;6.7208,-1.3351,-1.035;5.0279,-1.8462,-1.0732;-1.787,-1.3873,1.3566;-2.2367,-2.6488,.2035;-1.8778,.8691,-3.026;-1.5396,1.9837,-1.7111;-3.1744,1.9194,-2.3973;-5.2418,1.0924,-1.7297;-5.9419,.1476,-.4356;-6.1798,2.5501,.1111;-4.4354,3.4794,1.5104;-3.2782,2.1181,1.0306; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Bioallethrin_S CONF249 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1773.8243739429 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 -0.0480778191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256632 0.000000 4.633196 5.554458 0.000000 3.601316 3.180802 7.351239 0.000000 3.737304 3.000924 7.976747 1.509106 0.000000 2.329401 2.407760 6.644819 1.537317 1.534163 0.000000 4.102782 3.148178 7.029950 1.516009 2.593888 2.641819 0.000000 4.517793 4.607606 8.096000 1.517031 2.623376 2.584535 2.531025 0.000000 4.752210 4.320587 9.221450 2.632678 1.479860 2.599124 3.894056 3.090257 0.000000 1.354576 1.220092 5.490592 2.626082 2.598381 1.471247 3.062038 3.855635 3.811123 0.000000 5.840459 5.132489 10.322939 3.817444 2.525004 3.812985 4.877069 4.300404 1.342979 4.838200 0.000000 1.455452 2.681332 3.594096 4.869115 4.972038 3.686880 5.071358 5.876439 6.051820 2.396414 7.036508 0.000000 6.987442 6.540269 11.566356 5.053446 3.893158 5.020239 6.224438 5.205151 2.479303 6.131446 1.507857 8.222993 0.000000 6.359091 5.142327 10.626065 4.452126 3.096600 4.499930 5.138236 5.247477 2.529788 5.204220 1.506367 7.364730 2.530182 0.000000 2.492563 3.127146 2.438550 5.231998 5.657296 4.415335 5.017487 6.217017 6.925251 3.128129 7.960476 1.529979 9.248390 8.199819 0.000000 2.388671 4.139312 3.481849 5.964182 6.085606 4.691801 6.338846 6.744271 6.981621 3.644697 7.993719 1.510521 9.025046 8.476951 2.418295 0.000000 3.397594 5.004394 2.406356 6.798412 7.127194 5.692368 6.972980 7.508229 8.122230 4.615249 9.189367 2.369220 10.261289 9.654978 2.429161 1.350330 0.000000 3.490622 4.597962 1.229050 6.488969 6.984055 5.623360 6.347310 7.289267 8.170041 4.441156 9.252626 2.401441 10.462678 9.590769 1.516166 2.303618 1.468287 0.000000 2.955566 4.829694 4.889364 6.375690 6.267329 4.945199 7.047928 7.042537 6.877264 4.169609 7.806641 2.598604 8.641748 8.410536 3.833521 1.485260 2.549098 3.757202 0.000000 4.755567 6.488746 3.003876 8.122047 8.481017 7.009117 8.354219 8.690063 9.387856 6.035344 10.469266 3.832171 11.451378 11.014106 3.860201 2.561204 1.496715 2.596825 3.188701 0.000000 5.218301 7.194291 3.766486 8.271929 8.785451 7.259532 8.602958 8.579453 9.601151 6.536842 10.767362 4.655535 11.653633 11.486051 4.682744 3.393102 2.534023 3.484065 3.774906 1.511313 0.000000 4.763218 6.849005 4.124840 7.435731 8.067921 6.536378 7.845431 7.563678 8.830480 6.037638 10.056974 4.564212 10.899249 10.887628 4.636925 3.500369 2.947437 3.722798 3.844482 2.540087 1.331979 0.000000 3.997824 2.626820 8.004223 2.176939 1.083751 2.191701 2.673828 3.507515 2.184893 2.694927 2.765225 5.008779 4.261950 2.765112 5.612957 6.274488 7.299622 7.040324 6.563227 8.721999 9.190866 8.591157 0.000000 2.437056 3.282369 6.839227 2.220923 2.243319 1.082808 3.514124 2.676069 2.772557 2.154236 4.039617 3.886006 4.994390 4.997867 4.779330 4.568374 5.609144 5.777589 4.572414 6.786518 6.871660 6.061142 3.095622 0.000000 4.050763 3.487266 6.362620 2.159502 3.467548 3.080049 1.094878 2.802170 4.757768 3.299549 5.846282 4.910974 7.147346 6.198372 4.606759 6.086482 6.534661 5.803622 6.936330 7.852556 8.012485 7.225441 3.650089 3.798210 0.000000 3.978001 2.478426 6.773214 2.179668 2.727756 2.834305 1.089760 3.487443 4.148333 2.808057 4.978187 4.729404 6.430596 4.961803 4.644702 6.129824 6.779274 6.082564 6.907870 8.226766 8.664432 8.055586 2.390417 3.863210 1.771350 0.000000 5.182384 4.112365 8.007476 2.143275 3.092761 3.525664 1.094576 2.752870 4.165770 4.104266 4.987408 6.160753 6.268229 5.166033 6.062915 7.432681 8.052995 7.385839 8.119167 9.424156 9.632558 8.830411 3.122131 4.340649 1.769599 1.768436 0.000000 5.526907 5.325298 9.013234 2.152968 3.078260 3.470757 2.813869 1.094912 3.346602 4.732259 4.338058 6.857367 5.156174 5.202951 7.128976 7.796004 8.549657 8.253689 8.110459 9.751981 9.642557 8.613046 3.832628 3.670474 3.209050 3.797024 2.589477 0.000000 4.611064 5.025987 8.478444 2.184158 2.812121 2.709325 3.488989 1.090681 2.826673 4.112973 4.050975 6.045979 4.717876 5.239169 6.604549 6.740926 7.598210 7.588495 6.811635 8.696373 8.508496 7.459732 3.852334 2.396968 3.783694 4.339603 3.778870 1.770266 0.000000 4.542781 4.901674 7.592638 2.151968 3.502243 3.072331 2.743759 1.094279 4.126221 4.107055 5.372676 5.816091 6.270945 6.291914 5.961568 6.589172 7.182755 6.894904 7.012662 8.288481 8.059793 6.983735 4.316572 3.083508 2.566767 3.766241 3.038743 1.769546 1.767473 0.000000 4.866144 4.912242 9.349613 2.891602 2.182436 2.800802 4.333589 2.860351 1.086970 4.165220 2.082199 6.256984 2.637364 3.489711 7.175215 7.002627 8.127658 8.292527 6.779402 9.290818 9.344097 8.481237 3.112791 2.565165 5.036045 4.781426 4.631716 3.205706 2.234604 3.836732 0.000000 2.071216 2.503182 4.255780 5.202180 5.019541 3.964753 5.388892 6.373869 6.059630 2.582758 6.877918 1.092159 8.083074 7.026103 2.193395 2.151353 3.077387 3.128039 2.914305 4.469064 5.476924 5.524702 4.867615 4.285836 5.410366 4.865305 6.442690 7.296008 6.537478 6.469756 6.405521 0.000000 7.888815 7.279328 12.407238 5.592956 4.537414 5.803833 6.633109 5.650913 3.204880 6.947917 2.154760 9.134000 1.096598 2.790440 10.075969 10.004250 11.214799 11.336931 9.684747 12.434766 12.624531 11.834928 4.824339 5.859730 7.592303 6.868324 6.498578 5.390778 5.255180 6.729270 3.408922 8.995932 0.000000 7.320266 6.881336 11.923460 5.833991 4.536969 5.573690 7.000659 6.121202 3.205018 6.527298 2.154529 8.458623 1.096650 2.791270 9.590884 9.197553 10.485942 10.779038 8.694510 11.644998 11.922083 11.254795 4.782288 5.521188 7.931904 7.088042 7.127786 6.166775 5.601210 7.170721 3.408630 8.207686 1.756664 0.000000 6.923371 6.813005 11.512036 5.053311 4.088548 4.987344 6.369284 4.935895 2.609944 6.218328 2.170041 8.234828 1.092401 3.482292 9.286835 8.904201 10.121069 10.406343 8.442208 11.229514 11.298810 10.472567 4.694852 4.743517 7.187355 6.721507 6.458924 4.945527 4.258676 5.941835 2.297553 8.215657 1.775074 1.775186 0.000000 6.709385 5.534829 10.993148 5.307913 3.856089 5.098307 6.030182 6.157266 3.242028 5.643546 2.146667 7.607544 2.778937 1.096368 8.560385 8.649139 9.881015 9.915913 8.461182 11.207262 11.756840 11.245526 3.476270 5.524571 7.067219 5.753158 6.155064 6.205414 6.056287 7.189239 4.116855 7.143937 3.127898 2.590532 3.783458 0.000000 7.321539 6.019102 11.511965 5.038060 3.853193 5.345080 5.595825 5.686271 3.239025 6.121389 2.145701 8.348195 2.779165 1.096375 9.096655 9.498551 10.647252 10.515606 9.472026 12.021630 12.464226 11.821658 3.530948 5.858989 6.680132 5.476970 5.410954 5.431708 5.734117 6.745122 4.114122 8.033714 2.589884 3.130948 3.782612 1.755673 0.000000 5.824254 4.325347 9.865920 4.003178 2.717424 4.082853 4.441064 5.043439 2.721199 4.578316 2.187303 6.728501 3.493410 1.089956 7.438627 7.954825 9.068956 8.879271 8.056980 10.480140 11.028788 10.480813 2.048661 4.781562 5.506615 4.096966 4.517179 5.057420 5.228278 6.011146 3.797051 6.361271 3.799760 3.800352 4.337516 1.770121 1.768817 0.000000 2.518285 3.083525 2.810929 4.581985 5.264646 4.024466 4.247270 5.457350 6.585326 2.956448 7.700598 2.176472 9.003059 8.010723 1.092755 3.108512 3.118082 2.142481 4.439952 4.468221 4.998805 4.687468 5.307244 4.429515 3.683313 4.025635 5.262319 6.332279 5.946881 5.093059 6.795031 2.965777 9.769372 9.463370 9.002045 8.502515 8.837802 7.249717 0.000000 3.233065 3.140890 2.757814 5.642212 5.969301 4.924134 5.217265 6.779393 7.303941 3.539996 8.231015 2.206241 9.591116 8.273043 1.090847 3.231233 3.211825 2.157365 4.601320 4.576922 5.565281 5.648368 5.726663 5.460277 4.885748 4.643003 6.201395 7.605937 7.259712 6.596075 7.695674 2.386366 10.375287 9.901859 9.745823 8.600231 9.137683 7.419485 1.767256 0.000000 3.242000 4.723581 5.508893 6.564462 6.212696 5.063894 7.255044 7.375896 6.755343 4.228104 7.532901 2.833341 8.353700 8.011369 4.216944 2.127838 3.278694 4.352576 1.095300 3.988278 4.768365 4.930525 6.387603 4.788577 7.289526 6.994468 8.309233 8.401852 7.135354 7.492442 6.768386 2.723731 9.408941 8.286854 8.254107 7.935107 9.097186 7.673011 4.930212 4.789016 0.000000 2.698431 4.749186 5.450074 5.757899 5.667840 4.337502 6.608027 6.266165 6.145569 3.867555 7.126963 2.906853 7.875717 7.888187 4.194207 2.121980 3.222305 4.301632 1.095024 3.891087 4.127556 3.844182 6.118751 3.778384 6.533142 6.610235 7.642385 7.338058 5.924269 6.264080 5.922014 3.352174 8.918821 7.983070 7.581637 7.997470 8.927837 7.629384 4.564633 5.060847 1.756590 0.000000 3.972090 5.894630 5.131843 7.363787 7.305670 5.959371 8.042455 7.927924 7.858875 5.230292 8.789708 3.523374 9.545929 9.441186 4.561494 2.148925 2.729927 4.142372 1.090050 2.810822 3.280474 3.570079 7.639403 5.503863 7.861992 7.939328 9.114251 9.010416 7.646327 7.826991 7.683590 3.866604 10.603694 9.568393 9.283339 9.463609 10.505389 9.122007 5.191382 5.339657 1.783150 1.774132 0.000000 5.144352 6.879665 3.935820 8.645448 8.837194 7.406300 8.991310 9.251154 9.641359 6.432159 10.647282 4.203622 11.557599 11.182888 4.526675 2.793085 2.137657 3.423727 2.970821 1.095851 2.128340 3.207207 9.063824 7.128136 8.589414 8.820186 10.077549 10.328899 9.166610 8.944128 9.540205 4.647460 12.579599 11.651981 11.339944 11.273903 12.226190 10.702018 5.254454 5.173432 3.612042 3.808045 2.324592 0.000000 5.510643 7.027596 2.666850 8.815070 9.231004 7.780682 8.887098 9.432201 10.228437 6.714327 11.306772 4.441391 12.353864 11.770484 4.147184 3.375560 2.122423 2.700581 4.176691 1.095746 2.128049 3.256650 9.396438 7.656692 8.323324 8.701258 9.940609 10.467502 9.528737 8.981634 10.189265 5.013661 13.317630 12.559949 12.175179 11.975095 12.763355 11.167774 4.778155 4.685822 4.873218 4.937513 3.827106 1.748591 0.000000 6.296215 8.270593 4.501259 9.333787 9.852851 8.326190 9.668666 9.586982 10.633274 7.620502 11.795480 5.702694 12.638904 12.537245 5.696442 4.392560 3.493395 4.404540 4.638621 2.195505 1.088184 2.091533 10.271507 7.900464 9.052053 9.742380 10.688726 10.646158 9.485208 9.036267 10.338782 6.476160 13.620180 12.886873 12.250125 12.787384 13.521680 12.097276 6.029156 6.525756 5.583472 5.017307 3.965168 2.528576 2.475418 0.000000 5.589389 7.704453 5.031013 7.939602 8.652415 7.141817 8.402327 7.869556 9.328241 6.816990 10.581819 5.553983 11.338277 11.511873 5.614734 4.532911 4.031735 4.735731 4.733755 3.518456 2.106579 1.084921 9.265596 6.573738 7.741601 8.726371 9.331120 8.887072 7.705626 7.216827 8.873515 6.536224 12.252221 11.734236 10.823461 11.908282 12.414490 11.162037 5.542701 6.640515 5.825249 4.582654 4.392408 4.104413 4.142131 2.421658 0.000000 3.772529 5.860242 3.880537 6.352064 7.002192 5.470932 6.774653 6.518680 7.800771 5.007867 9.041347 3.750668 9.928317 9.860052 3.883228 2.920222 2.641076 3.270575 3.396412 2.823518 2.119225 1.085703 7.530918 5.029797 6.185111 6.999095 7.764354 7.573884 6.450987 5.968990 7.484229 4.770460 10.844785 10.320638 9.533594 10.255462 10.778351 9.441078 3.823224 4.948890 4.469626 3.249358 3.435233 3.539357 3.623214 3.074304 1.849963 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:-.5403,.1738,-.2358;.7527,-1.1197,-1.5577;-4.6355,-1.9752,-.515;2.4969,-1.2263,1.1001;3.1493,-.337,.0701;1.6738,-.1157,.4275;2.2468,-2.6762,.7349;2.7868,-1.025,2.5755;4.1375,.7121,.4058;.6308,-.4227,-.5637;5.2356,1.0374,-.2956;-1.6667,-.0454,-1.1311;6.1528,2.1377,.1754;5.6724,.377,-1.5771;-2.3035,-1.4273,-.9711;-2.7449,.9396,-.745;-3.9234,.3234,-.5112;-3.7531,-1.1291,-.6419;-2.4432,2.3922,-.6751;-5.232,.944,-.1335;-5.4047,1.2087,1.3444;-4.4829,1.0437,2.2916;3.276,-.8203,-.8917;1.4444,.7291,1.0648;1.3738,-3.0629,1.2706;2.083,-2.8151,-.3335;3.1133,-3.2777,1.0272;3.7155,-1.5372,2.8476;2.8864,.0268,2.8461;1.9788,-1.4534,3.1764;3.9391,1.2706,1.317;-1.3262,.1417,-2.1518;7.1675,1.7538,.3349;6.2345,2.9244,-.5842;5.8065,2.5924,1.1063;5.7466,1.1211,-2.3788;6.6751,-.0498,-1.4573;5.0059,-.4175,-1.9126;-1.8495,-1.9755,-.1419;-2.2322,-2.0474,-1.8657;-1.986,2.7285,-1.6119;-1.7103,2.5797,.1165;-3.333,2.9884,-.4727;-5.371,1.8881,-.6723;-6.0451,.2881,-.4642;-6.3907,1.5773,1.6206;-4.7031,1.2689,3.3298;-3.484,.6817,2.0683; 0.5452660 0.1120553 0.1085786 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= 1.71D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.43D-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 -965.639831019536 -965.639831020 1 9.613205962929e+02 -5.794878140397e+03 2.094124917933e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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 4.0769 304.12 0.0007 0.000 78 83 0.12979 79 83 -0.17051 80 83 0.52978 81 83 -0.40391 -965.490008425 2 Singlet-A 4.1072 301.87 0.0166 0.000 82 83 0.70642 3 Singlet-A 4.7165 262.87 0.0048 0.000 79 83 -0.21152 80 83 0.35746 81 83 0.57053 4 Singlet-A 4.9879 248.57 0.1714 0.000 82 84 0.69707 5 Singlet-A 5.2952 234.14 0.3401 0.000 77 83 -0.12471 79 83 0.63051 80 83 0.24834 6 Singlet-A 5.4349 228.13 0.0126 0.000 78 83 0.68401 80 83 -0.13990 7 Singlet-A 5.6121 220.92 0.0174 0.000 82 85 -0.23220 82 86 0.50395 82 87 0.39725 82 88 -0.11080 82 89 0.11058 8 Singlet-A 5.7572 215.35 0.0425 0.000 77 83 0.57751 77 84 0.28074 79 84 -0.19176 9 Singlet-A 5.7963 213.90 0.0324 0.000 77 83 -0.36823 77 84 0.41765 78 84 -0.17609 79 84 -0.32382 81 84 -0.16067 10 Singlet-A 5.8844 210.70 0.0164 0.000 82 85 0.64238 82 87 0.20419 82 88 -0.15363 PT32765.600S 2024-10-11T01:39:56.000 -19.17643 -19.12179 -19.12164 -10.31334 -10.26714 -10.24441 -10.20862 -10.19878 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17587 -10.16825 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11598 -1.04998 -1.03005 -0.88521 -0.87325 -0.80658 -0.80270 -0.76092 -0.74725 -0.73336 -0.71004 -0.69025 -0.68625 -0.68045 -0.67351 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53582 -0.51307 -0.50262 -0.49466 -0.48081 -0.47451 -0.46694 -0.46550 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42545 -0.41602 -0.41426 -0.40798 -0.40052 -0.39720 -0.39309 -0.39056 -0.38497 -0.38166 -0.37841 -0.37699 -0.36850 -0.36418 -0.36252 -0.35699 -0.35150 -0.34194 -0.32769 -0.32141 -0.31965 -0.29761 -0.28221 -0.27055 -0.26713 -0.26365 -0.22741 -0.06237 -0.01801 0.00080 0.00410 0.01105 0.01401 0.01928 0.02146 0.02419 0.02926 0.03325 0.03778 0.04289 0.04385 0.04573 0.05081 0.05300 0.05451 0.05781 0.06164 0.06378 0.06633 0.07050 0.07566 0.07666 0.08086 0.08223 0.08516 0.08966 0.09123 0.09240 0.09538 0.10027 0.10217 0.10879 0.11204 0.11324 0.11828 0.12061 0.12567 0.12792 0.13191 0.13288 0.13357 0.13752 0.13793 0.13965 0.14161 0.14615 0.14699 0.15022 0.15511 0.15709 0.16194 0.16391 0.17076 0.17266 0.17708 0.18048 0.18124 0.18643 0.18699 0.18741 0.19526 0.19773 0.19889 0.19983 0.20112 0.20392 0.20699 0.20906 0.21211 0.21571 0.21759 0.21858 0.22109 0.22278 0.22517 0.22870 0.23274 0.23534 0.23857 0.23971 0.24261 0.24484 0.24638 0.25087 0.25264 0.25392 0.25687 0.26085 0.26135 0.26652 0.26968 0.27117 0.27350 0.27806 0.27880 0.28251 0.28461 0.28577 0.28857 0.29431 0.29556 0.30070 0.30491 0.30833 0.30910 0.31200 0.31790 0.31946 0.32213 0.32940 0.33022 0.33593 0.33785 0.34431 0.35291 0.35538 0.35776 0.35957 0.36552 0.36768 0.37200 0.37714 0.38258 0.39045 0.39393 0.39897 0.40381 0.40496 0.41285 0.42477 0.42908 0.43527 0.43740 0.44353 0.45202 0.46198 0.46454 0.46564 0.47333 0.48144 0.48330 0.49438 0.50351 0.50771 0.51260 0.52083 0.52881 0.53076 0.53431 0.54587 0.54833 0.55145 0.55896 0.56595 0.57007 0.57457 0.57945 0.58398 0.59108 0.59619 0.60218 0.60950 0.61260 0.62000 0.62488 0.62967 0.63079 0.63485 0.63814 0.64257 0.64860 0.65402 0.65815 0.66037 0.66721 0.66934 0.67076 0.67441 0.67999 0.68214 0.68840 0.69295 0.69397 0.69716 0.70259 0.70365 0.70753 0.71722 0.71991 0.72233 0.72475 0.73239 0.73461 0.73802 0.73895 0.74479 0.74731 0.75207 0.75225 0.75785 0.76488 0.76717 0.77347 0.77801 0.79409 0.79677 0.80563 0.80740 0.81379 0.82168 0.83132 0.83475 0.84044 0.84773 0.85257 0.86373 0.87888 0.88309 0.89135 0.89561 0.91398 0.92473 0.93800 0.94691 0.94705 0.95440 0.97048 0.98662 0.98955 1.00462 1.01087 1.02148 1.03333 1.04413 1.05441 1.07302 1.09093 1.09475 1.09599 1.10223 1.11329 1.13039 1.14243 1.14693 1.15384 1.15883 1.16686 1.17008 1.18080 1.18506 1.20817 1.21907 1.23808 1.25130 1.26185 1.27456 1.28089 1.30235 1.32249 1.32353 1.33109 1.33902 1.35564 1.36357 1.37674 1.39582 1.40572 1.40790 1.41533 1.42386 1.43461 1.43931 1.45026 1.46103 1.46290 1.46801 1.46859 1.47334 1.47724 1.47791 1.48461 1.49812 1.50396 1.50691 1.51428 1.52051 1.52547 1.53093 1.53183 1.54681 1.55818 1.56741 1.57768 1.58125 1.58690 1.58896 1.59533 1.59844 1.61321 1.62073 1.62251 1.63005 1.63653 1.64417 1.64816 1.65408 1.65692 1.66507 1.67453 1.67793 1.68192 1.69275 1.69636 1.70355 1.70441 1.71782 1.72188 1.72331 1.72985 1.73712 1.74386 1.75090 1.76096 1.76454 1.76649 1.77296 1.78377 1.78762 1.80137 1.81133 1.81827 1.82705 1.83119 1.83463 1.85172 1.85911 1.86068 1.87536 1.88229 1.89195 1.90202 1.90265 1.91228 1.92355 1.92805 1.94287 1.95376 1.96507 1.97397 1.98193 2.00649 2.01082 2.02068 2.02449 2.04360 2.04762 2.05382 2.06362 2.08148 2.08826 2.09602 2.11117 2.11400 2.12108 2.13032 2.14447 2.15110 2.15636 2.17249 2.17916 2.18161 2.19078 2.19682 2.21352 2.22226 2.23563 2.24088 2.25608 2.27826 2.29399 2.30193 2.31278 2.32581 2.34894 2.35100 2.37150 2.38103 2.39462 2.40219 2.42286 2.43462 2.44191 2.45178 2.45891 2.47142 2.47477 2.48674 2.49063 2.50522 2.51153 2.51614 2.52297 2.53271 2.54035 2.54184 2.55098 2.55383 2.55806 2.56338 2.56779 2.57662 2.57992 2.59223 2.59618 2.60892 2.61307 2.62125 2.63420 2.63888 2.64766 2.65789 2.66721 2.67218 2.67387 2.68383 2.69423 2.70961 2.72726 2.73146 2.73622 2.74532 2.75707 2.76104 2.77167 2.77522 2.78140 2.78474 2.79862 2.82389 2.82992 2.84286 2.85447 2.85712 2.87176 2.87973 2.88424 2.88935 2.89592 2.90355 2.92256 2.92731 2.94017 2.94815 2.95239 2.97033 2.98086 2.98200 3.00552 3.01636 3.04810 3.06051 3.07595 3.08101 3.09039 3.11203 3.12368 3.12927 3.14053 3.16712 3.17359 3.17468 3.19472 3.20717 3.22219 3.23061 3.24561 3.26411 3.29847 3.31230 3.33755 3.34976 3.36098 3.36844 3.45149 3.49690 3.52926 3.54852 3.58426 3.62147 3.65795 3.66858 3.67907 3.70065 3.76850 3.76932 3.78637 3.80289 3.81036 3.81756 3.83138 3.83607 3.84214 3.84620 3.85477 3.85821 3.87194 3.89037 3.92851 3.99175 4.05066 4.08165 4.14792 4.19642 4.21244 4.26865 4.28202 4.30475 4.31604 4.40733 4.44996 4.53925 4.57338 4.59752 5.07467 5.09014 5.11554 5.21424 5.29309 5.40197 5.65882 5.73300 5.89227 23.65282 23.69779 23.77899 23.80785 23.83221 23.86595 23.87698 23.89267 23.91391 23.94155 23.95302 23.97702 23.98908 23.99686 23.99963 24.01797 24.20064 24.24857 24.27286 49.93234 50.01675 50.02350 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 0.096923 -0.350698 -0.452426 0.280830 0.535822 -0.126177 -0.591416 -0.598874 -0.192418 -0.407454 0.151735 -0.485392 -0.646025 -0.775723 -0.120461 0.153930 1.103599 -0.193972 -0.588574 -0.877459 0.041922 -0.502048 0.168888 0.191718 0.159338 0.155827 0.162747 0.160495 0.153961 0.163279 0.139159 0.234555 0.160407 0.158497 0.150872 0.162806 0.164570 0.152469 0.242411 0.223822 0.191374 0.197595 0.178946 0.196614 0.185255 0.165639 0.160596 0.162516 -0.00000 4.0658 5.9579 1.1567 7.3051 -141.6045 -138.3417 -132.4342 -22.4438 5.0822 -6.1215 -4.1444 -0.8816 5.0259 -22.4438 5.0822 -6.1215 147.0102 18.8586 -0.1107 33.8992 138.3457 -13.6341 -6.0124 8.2263 1.2749 4.2164 -11462.9418 -1721.0388 -1263.6779 -590.8825 -125.1314 -101.3154 -33.1684 14.2260 3.4112 -2341.8706 -2102.5912 -486.9767 -35.6918 15.7473 4.2579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-10-11T00:00:00.000 0 Electronicspectrum Bioallethrin_S CONF249 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.639831 RMSD=3.294e-09 PG=C01 [X(C19H26O3)] 0 -0.4362547779 -0.0030674187 -0.2562037217 0 0.7771489723 -1.9056078305 -0.2756693861 0 -4.5846451835 -1.5347190728 1.1263323202 0 2.6186910108 -0.161956653 1.6442013933 0 3.2503886181 -0.2996207596 0.2806003246 0 1.7947846618 0.1724751503 0.3901370532 0 2.3235631422 -1.4277423874 2.4245665348 0 2.9689479661 1.0172581566 2.5319823929 0 4.2731875869 0.6329204367 -0.2430732021 0 0.7083403722 -0.7042386091 -0.0741685558 0 5.350539945 0.3151052732 -0.9792106204 0 -1.600416767 -0.7464218197 -0.7149966151 0 6.3086359637 1.3827577669 -1.4437552315 0 5.7237338284 -1.0786836284 -1.4118987222 0 -2.2603865167 -1.5741710826 0.3895878818 0 -2.6415155045 0.2645244621 -1.1342522545 0 -3.8233721317 0.0490261596 -0.5176761886 0 -3.68963177 -1.0693753006 0.4242145841 0 -2.3060489448 1.3197106214 -2.1242234096 0 -5.1028309938 0.8083907057 -0.6804859771 0 -5.2133502804 2.0534261897 0.1690663527 0 -4.2598375574 2.573105771 0.940373079 0 3.329878652 -1.3284329948 -0.0506758297 0 1.6082232551 1.2280915504 0.2373532651 0 1.4634062008 -1.2803167123 3.085741757 0 2.1161288015 -2.2787794724 1.776274168 0 3.1873687156 -1.6778723858 3.0485634437 0 3.8960444732 0.8125771084 3.0773536323 0 3.1014778072 1.9430017103 1.9707165093 0 2.1753656367 1.1790002744 3.2678585927 0 4.1218096665 1.6815090158 -0.0000698969 0 -1.2951431437 -1.3564400841 -1.5679308325 0 7.3201591793 1.1842475401 -1.0696683817 0 6.378317942 1.3899661144 -2.5381657526 0 6.0079639525 2.3789442343 -1.1112656748 0 5.7834334694 -1.1311236728 -2.5053837302 0 6.7208461941 -1.335101347 -1.0349971502 0 5.0279192404 -1.8462312784 -1.0732003584 0 -1.7870480232 -1.3872498088 1.3566059247 0 -2.2366952688 -2.648774111 0.203536486 0 -1.8777520279 0.8691502991 -3.0260210515 0 -1.5395645532 1.9837422556 -1.7111355602 0 -3.1743767208 1.9194240367 -2.3972814846 0 -5.2417749641 1.0923967079 -1.7297351468 0 -5.9419155157 0.1476077936 -0.4356153631 0 -6.1798175329 2.5501433021 0.1111194918 0 -4.4353800313 3.4793949131 1.5103533291 0 -3.2782423473 2.1180497143 1.0306316095 Gaussian 16 11-Oct-2024 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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.4363,-.0031,-.2562;.7771,-1.9056,-.2757;-4.5846,-1.5347,1.1263;2.6187,-.162,1.6442;3.2504,-.2996,.2806;1.7948,.1725,.3901;2.3236,-1.4277,2.4246;2.9689,1.0173,2.532;4.2732,.6329,-.2431;.7083,-.7042,-.0742;5.3505,.3151,-.9792;-1.6004,-.7464,-.715;6.3086,1.3828,-1.4438;5.7237,-1.0787,-1.4119;-2.2604,-1.5742,.3896;-2.6415,.2645,-1.1343;-3.8234,.049,-.5177;-3.6896,-1.0694,.4242;-2.306,1.3197,-2.1242;-5.1028,.8084,-.6805;-5.2134,2.0534,.1691;-4.2598,2.5731,.9404;3.3299,-1.3284,-.0507;1.6082,1.2281,.2374;1.4634,-1.2803,3.0857;2.1161,-2.2788,1.7763;3.1874,-1.6779,3.0486;3.896,.8126,3.0774;3.1015,1.943,1.9707;2.1754,1.179,3.2679;4.1218,1.6815,-.0001;-1.2951,-1.3564,-1.5679;7.3202,1.1842,-1.0697;6.3783,1.39,-2.5382;6.008,2.3789,-1.1113;5.7834,-1.1311,-2.5054;6.7208,-1.3351,-1.035;5.0279,-1.8462,-1.0732;-1.787,-1.3873,1.3566;-2.2367,-2.6488,.2035;-1.8778,.8691,-3.026;-1.5396,1.9837,-1.7111;-3.1744,1.9194,-2.3973;-5.2418,1.0924,-1.7297;-5.9419,.1476,-.4356;-6.1798,2.5501,.1111;-4.4354,3.4794,1.5104;-3.2782,2.1181,1.0306; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bioallethrin_S CONF249 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1773.8243739429 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 -0.0480778191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256632 0.000000 4.633196 5.554458 0.000000 3.601316 3.180802 7.351239 0.000000 3.737304 3.000924 7.976747 1.509106 0.000000 2.329401 2.407760 6.644819 1.537317 1.534163 0.000000 4.102782 3.148178 7.029950 1.516009 2.593888 2.641819 0.000000 4.517793 4.607606 8.096000 1.517031 2.623376 2.584535 2.531025 0.000000 4.752210 4.320587 9.221450 2.632678 1.479860 2.599124 3.894056 3.090257 0.000000 1.354576 1.220092 5.490592 2.626082 2.598381 1.471247 3.062038 3.855635 3.811123 0.000000 5.840459 5.132489 10.322939 3.817444 2.525004 3.812985 4.877069 4.300404 1.342979 4.838200 0.000000 1.455452 2.681332 3.594096 4.869115 4.972038 3.686880 5.071358 5.876439 6.051820 2.396414 7.036508 0.000000 6.987442 6.540269 11.566356 5.053446 3.893158 5.020239 6.224438 5.205151 2.479303 6.131446 1.507857 8.222993 0.000000 6.359091 5.142327 10.626065 4.452126 3.096600 4.499930 5.138236 5.247477 2.529788 5.204220 1.506367 7.364730 2.530182 0.000000 2.492563 3.127146 2.438550 5.231998 5.657296 4.415335 5.017487 6.217017 6.925251 3.128129 7.960476 1.529979 9.248390 8.199819 0.000000 2.388671 4.139312 3.481849 5.964182 6.085606 4.691801 6.338846 6.744271 6.981621 3.644697 7.993719 1.510521 9.025046 8.476951 2.418295 0.000000 3.397594 5.004394 2.406356 6.798412 7.127194 5.692368 6.972980 7.508229 8.122230 4.615249 9.189367 2.369220 10.261289 9.654978 2.429161 1.350330 0.000000 3.490622 4.597962 1.229050 6.488969 6.984055 5.623360 6.347310 7.289267 8.170041 4.441156 9.252626 2.401441 10.462678 9.590769 1.516166 2.303618 1.468287 0.000000 2.955566 4.829694 4.889364 6.375690 6.267329 4.945199 7.047928 7.042537 6.877264 4.169609 7.806641 2.598604 8.641748 8.410536 3.833521 1.485260 2.549098 3.757202 0.000000 4.755567 6.488746 3.003876 8.122047 8.481017 7.009117 8.354219 8.690063 9.387856 6.035344 10.469266 3.832171 11.451378 11.014106 3.860201 2.561204 1.496715 2.596825 3.188701 0.000000 5.218301 7.194291 3.766486 8.271929 8.785451 7.259532 8.602958 8.579453 9.601151 6.536842 10.767362 4.655535 11.653633 11.486051 4.682744 3.393102 2.534023 3.484065 3.774906 1.511313 0.000000 4.763218 6.849005 4.124840 7.435731 8.067921 6.536378 7.845431 7.563678 8.830480 6.037638 10.056974 4.564212 10.899249 10.887628 4.636925 3.500369 2.947437 3.722798 3.844482 2.540087 1.331979 0.000000 3.997824 2.626820 8.004223 2.176939 1.083751 2.191701 2.673828 3.507515 2.184893 2.694927 2.765225 5.008779 4.261950 2.765112 5.612957 6.274488 7.299622 7.040324 6.563227 8.721999 9.190866 8.591157 0.000000 2.437056 3.282369 6.839227 2.220923 2.243319 1.082808 3.514124 2.676069 2.772557 2.154236 4.039617 3.886006 4.994390 4.997867 4.779330 4.568374 5.609144 5.777589 4.572414 6.786518 6.871660 6.061142 3.095622 0.000000 4.050763 3.487266 6.362620 2.159502 3.467548 3.080049 1.094878 2.802170 4.757768 3.299549 5.846282 4.910974 7.147346 6.198372 4.606759 6.086482 6.534661 5.803622 6.936330 7.852556 8.012485 7.225441 3.650089 3.798210 0.000000 3.978001 2.478426 6.773214 2.179668 2.727756 2.834305 1.089760 3.487443 4.148333 2.808057 4.978187 4.729404 6.430596 4.961803 4.644702 6.129824 6.779274 6.082564 6.907870 8.226766 8.664432 8.055586 2.390417 3.863210 1.771350 0.000000 5.182384 4.112365 8.007476 2.143275 3.092761 3.525664 1.094576 2.752870 4.165770 4.104266 4.987408 6.160753 6.268229 5.166033 6.062915 7.432681 8.052995 7.385839 8.119167 9.424156 9.632558 8.830411 3.122131 4.340649 1.769599 1.768436 0.000000 5.526907 5.325298 9.013234 2.152968 3.078260 3.470757 2.813869 1.094912 3.346602 4.732259 4.338058 6.857367 5.156174 5.202951 7.128976 7.796004 8.549657 8.253689 8.110459 9.751981 9.642557 8.613046 3.832628 3.670474 3.209050 3.797024 2.589477 0.000000 4.611064 5.025987 8.478444 2.184158 2.812121 2.709325 3.488989 1.090681 2.826673 4.112973 4.050975 6.045979 4.717876 5.239169 6.604549 6.740926 7.598210 7.588495 6.811635 8.696373 8.508496 7.459732 3.852334 2.396968 3.783694 4.339603 3.778870 1.770266 0.000000 4.542781 4.901674 7.592638 2.151968 3.502243 3.072331 2.743759 1.094279 4.126221 4.107055 5.372676 5.816091 6.270945 6.291914 5.961568 6.589172 7.182755 6.894904 7.012662 8.288481 8.059793 6.983735 4.316572 3.083508 2.566767 3.766241 3.038743 1.769546 1.767473 0.000000 4.866144 4.912242 9.349613 2.891602 2.182436 2.800802 4.333589 2.860351 1.086970 4.165220 2.082199 6.256984 2.637364 3.489711 7.175215 7.002627 8.127658 8.292527 6.779402 9.290818 9.344097 8.481237 3.112791 2.565165 5.036045 4.781426 4.631716 3.205706 2.234604 3.836732 0.000000 2.071216 2.503182 4.255780 5.202180 5.019541 3.964753 5.388892 6.373869 6.059630 2.582758 6.877918 1.092159 8.083074 7.026103 2.193395 2.151353 3.077387 3.128039 2.914305 4.469064 5.476924 5.524702 4.867615 4.285836 5.410366 4.865305 6.442690 7.296008 6.537478 6.469756 6.405521 0.000000 7.888815 7.279328 12.407238 5.592956 4.537414 5.803833 6.633109 5.650913 3.204880 6.947917 2.154760 9.134000 1.096598 2.790440 10.075969 10.004250 11.214799 11.336931 9.684747 12.434766 12.624531 11.834928 4.824339 5.859730 7.592303 6.868324 6.498578 5.390778 5.255180 6.729270 3.408922 8.995932 0.000000 7.320266 6.881336 11.923460 5.833991 4.536969 5.573690 7.000659 6.121202 3.205018 6.527298 2.154529 8.458623 1.096650 2.791270 9.590884 9.197553 10.485942 10.779038 8.694510 11.644998 11.922083 11.254795 4.782288 5.521188 7.931904 7.088042 7.127786 6.166775 5.601210 7.170721 3.408630 8.207686 1.756664 0.000000 6.923371 6.813005 11.512036 5.053311 4.088548 4.987344 6.369284 4.935895 2.609944 6.218328 2.170041 8.234828 1.092401 3.482292 9.286835 8.904201 10.121069 10.406343 8.442208 11.229514 11.298810 10.472567 4.694852 4.743517 7.187355 6.721507 6.458924 4.945527 4.258676 5.941835 2.297553 8.215657 1.775074 1.775186 0.000000 6.709385 5.534829 10.993148 5.307913 3.856089 5.098307 6.030182 6.157266 3.242028 5.643546 2.146667 7.607544 2.778937 1.096368 8.560385 8.649139 9.881015 9.915913 8.461182 11.207262 11.756840 11.245526 3.476270 5.524571 7.067219 5.753158 6.155064 6.205414 6.056287 7.189239 4.116855 7.143937 3.127898 2.590532 3.783458 0.000000 7.321539 6.019102 11.511965 5.038060 3.853193 5.345080 5.595825 5.686271 3.239025 6.121389 2.145701 8.348195 2.779165 1.096375 9.096655 9.498551 10.647252 10.515606 9.472026 12.021630 12.464226 11.821658 3.530948 5.858989 6.680132 5.476970 5.410954 5.431708 5.734117 6.745122 4.114122 8.033714 2.589884 3.130948 3.782612 1.755673 0.000000 5.824254 4.325347 9.865920 4.003178 2.717424 4.082853 4.441064 5.043439 2.721199 4.578316 2.187303 6.728501 3.493410 1.089956 7.438627 7.954825 9.068956 8.879271 8.056980 10.480140 11.028788 10.480813 2.048661 4.781562 5.506615 4.096966 4.517179 5.057420 5.228278 6.011146 3.797051 6.361271 3.799760 3.800352 4.337516 1.770121 1.768817 0.000000 2.518285 3.083525 2.810929 4.581985 5.264646 4.024466 4.247270 5.457350 6.585326 2.956448 7.700598 2.176472 9.003059 8.010723 1.092755 3.108512 3.118082 2.142481 4.439952 4.468221 4.998805 4.687468 5.307244 4.429515 3.683313 4.025635 5.262319 6.332279 5.946881 5.093059 6.795031 2.965777 9.769372 9.463370 9.002045 8.502515 8.837802 7.249717 0.000000 3.233065 3.140890 2.757814 5.642212 5.969301 4.924134 5.217265 6.779393 7.303941 3.539996 8.231015 2.206241 9.591116 8.273043 1.090847 3.231233 3.211825 2.157365 4.601320 4.576922 5.565281 5.648368 5.726663 5.460277 4.885748 4.643003 6.201395 7.605937 7.259712 6.596075 7.695674 2.386366 10.375287 9.901859 9.745823 8.600231 9.137683 7.419485 1.767256 0.000000 3.242000 4.723581 5.508893 6.564462 6.212696 5.063894 7.255044 7.375896 6.755343 4.228104 7.532901 2.833341 8.353700 8.011369 4.216944 2.127838 3.278694 4.352576 1.095300 3.988278 4.768365 4.930525 6.387603 4.788577 7.289526 6.994468 8.309233 8.401852 7.135354 7.492442 6.768386 2.723731 9.408941 8.286854 8.254107 7.935107 9.097186 7.673011 4.930212 4.789016 0.000000 2.698431 4.749186 5.450074 5.757899 5.667840 4.337502 6.608027 6.266165 6.145569 3.867555 7.126963 2.906853 7.875717 7.888187 4.194207 2.121980 3.222305 4.301632 1.095024 3.891087 4.127556 3.844182 6.118751 3.778384 6.533142 6.610235 7.642385 7.338058 5.924269 6.264080 5.922014 3.352174 8.918821 7.983070 7.581637 7.997470 8.927837 7.629384 4.564633 5.060847 1.756590 0.000000 3.972090 5.894630 5.131843 7.363787 7.305670 5.959371 8.042455 7.927924 7.858875 5.230292 8.789708 3.523374 9.545929 9.441186 4.561494 2.148925 2.729927 4.142372 1.090050 2.810822 3.280474 3.570079 7.639403 5.503863 7.861992 7.939328 9.114251 9.010416 7.646327 7.826991 7.683590 3.866604 10.603694 9.568393 9.283339 9.463609 10.505389 9.122007 5.191382 5.339657 1.783150 1.774132 0.000000 5.144352 6.879665 3.935820 8.645448 8.837194 7.406300 8.991310 9.251154 9.641359 6.432159 10.647282 4.203622 11.557599 11.182888 4.526675 2.793085 2.137657 3.423727 2.970821 1.095851 2.128340 3.207207 9.063824 7.128136 8.589414 8.820186 10.077549 10.328899 9.166610 8.944128 9.540205 4.647460 12.579599 11.651981 11.339944 11.273903 12.226190 10.702018 5.254454 5.173432 3.612042 3.808045 2.324592 0.000000 5.510643 7.027596 2.666850 8.815070 9.231004 7.780682 8.887098 9.432201 10.228437 6.714327 11.306772 4.441391 12.353864 11.770484 4.147184 3.375560 2.122423 2.700581 4.176691 1.095746 2.128049 3.256650 9.396438 7.656692 8.323324 8.701258 9.940609 10.467502 9.528737 8.981634 10.189265 5.013661 13.317630 12.559949 12.175179 11.975095 12.763355 11.167774 4.778155 4.685822 4.873218 4.937513 3.827106 1.748591 0.000000 6.296215 8.270593 4.501259 9.333787 9.852851 8.326190 9.668666 9.586982 10.633274 7.620502 11.795480 5.702694 12.638904 12.537245 5.696442 4.392560 3.493395 4.404540 4.638621 2.195505 1.088184 2.091533 10.271507 7.900464 9.052053 9.742380 10.688726 10.646158 9.485208 9.036267 10.338782 6.476160 13.620180 12.886873 12.250125 12.787384 13.521680 12.097276 6.029156 6.525756 5.583472 5.017307 3.965168 2.528576 2.475418 0.000000 5.589389 7.704453 5.031013 7.939602 8.652415 7.141817 8.402327 7.869556 9.328241 6.816990 10.581819 5.553983 11.338277 11.511873 5.614734 4.532911 4.031735 4.735731 4.733755 3.518456 2.106579 1.084921 9.265596 6.573738 7.741601 8.726371 9.331120 8.887072 7.705626 7.216827 8.873515 6.536224 12.252221 11.734236 10.823461 11.908282 12.414490 11.162037 5.542701 6.640515 5.825249 4.582654 4.392408 4.104413 4.142131 2.421658 0.000000 3.772529 5.860242 3.880537 6.352064 7.002192 5.470932 6.774653 6.518680 7.800771 5.007867 9.041347 3.750668 9.928317 9.860052 3.883228 2.920222 2.641076 3.270575 3.396412 2.823518 2.119225 1.085703 7.530918 5.029797 6.185111 6.999095 7.764354 7.573884 6.450987 5.968990 7.484229 4.770460 10.844785 10.320638 9.533594 10.255462 10.778351 9.441078 3.823224 4.948890 4.469626 3.249358 3.435233 3.539357 3.623214 3.074304 1.849963 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:-.5403,.1738,-.2358;.7527,-1.1197,-1.5577;-4.6355,-1.9752,-.515;2.4969,-1.2263,1.1001;3.1493,-.337,.0701;1.6738,-.1157,.4275;2.2468,-2.6762,.7349;2.7868,-1.025,2.5755;4.1375,.7121,.4058;.6308,-.4227,-.5637;5.2356,1.0374,-.2956;-1.6667,-.0454,-1.1311;6.1528,2.1377,.1754;5.6724,.377,-1.5771;-2.3035,-1.4273,-.9711;-2.7449,.9396,-.745;-3.9234,.3234,-.5112;-3.7531,-1.1291,-.6419;-2.4432,2.3922,-.6751;-5.232,.944,-.1335;-5.4047,1.2087,1.3444;-4.4829,1.0437,2.2916;3.276,-.8203,-.8917;1.4444,.7291,1.0648;1.3738,-3.0629,1.2706;2.083,-2.8151,-.3335;3.1133,-3.2777,1.0272;3.7155,-1.5372,2.8476;2.8864,.0268,2.8461;1.9788,-1.4534,3.1764;3.9391,1.2706,1.317;-1.3262,.1417,-2.1518;7.1675,1.7538,.3349;6.2345,2.9244,-.5842;5.8065,2.5924,1.1063;5.7466,1.1211,-2.3788;6.6751,-.0498,-1.4573;5.0059,-.4175,-1.9126;-1.8495,-1.9755,-.1419;-2.2322,-2.0474,-1.8657;-1.986,2.7285,-1.6119;-1.7103,2.5797,.1165;-3.333,2.9884,-.4727;-5.371,1.8881,-.6723;-6.0451,.2881,-.4642;-6.3907,1.5773,1.6206;-4.7031,1.2689,3.3298;-3.484,.6817,2.0683; 0.5452660 0.1120553 0.1085786 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= 1.23D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 9.90D-07 NBFU= 1090 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= 1172 1172 1172 1172 1172 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.646646839586 -965.702374072728 -0.055727233142 -965.702428149661 -0.000054076933 -965.702582330586 -0.000154180924 -965.702600709253 -0.000018378667 -965.702604056721 -0.000003347468 -965.702604163119 -0.000000106398 -965.702604192913 -0.000000029794 -965.702604193262 -0.000000000349 -965.702604193359 -0.000000000098 -965.702604193576 -0.000000000216 -965.702604194 11 9.610727842834e+02 -5.794935344449e+03 2.094367160820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 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. PT27711.200S 2024-10-11T03:55:19.000 -19.17540 -19.12051 -19.11975 -10.30978 -10.26450 -10.24228 -10.20722 -10.19774 -10.18575 -10.18468 -10.18294 -10.17750 -10.17676 -10.17614 -10.17525 -10.16695 -10.16011 -10.15851 -10.15528 -10.15444 -10.15388 -10.15373 -1.11186 -1.04631 -1.02619 -0.88348 -0.87105 -0.80551 -0.80142 -0.75965 -0.74566 -0.73227 -0.70876 -0.68948 -0.68564 -0.67912 -0.67222 -0.63024 -0.57721 -0.56543 -0.56059 -0.55113 -0.53487 -0.51181 -0.50150 -0.49310 -0.47976 -0.47368 -0.46587 -0.46432 -0.46088 -0.44804 -0.44353 -0.42946 -0.42688 -0.42487 -0.41544 -0.41352 -0.40682 -0.39982 -0.39658 -0.39221 -0.38957 -0.38423 -0.38089 -0.37820 -0.37642 -0.36804 -0.36338 -0.36180 -0.35623 -0.35096 -0.34101 -0.32714 -0.32043 -0.31933 -0.29661 -0.28181 -0.27003 -0.26655 -0.26343 -0.22737 -0.06154 -0.01692 0.00021 0.00307 0.00986 0.01346 0.01805 0.02016 0.02349 0.02848 0.03201 0.03703 0.04162 0.04261 0.04496 0.04951 0.05195 0.05343 0.05677 0.06075 0.06245 0.06473 0.06920 0.07406 0.07526 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0.93917 0.94505 0.95311 0.97082 0.97416 0.98036 0.98239 0.99224 0.99606 0.99929 1.00437 1.00712 1.01193 1.01739 1.02216 1.02764 1.03021 1.03580 1.03913 1.04535 1.04925 1.05174 1.06156 1.06698 1.07429 1.07539 1.07961 1.08328 1.08599 1.09425 1.09487 1.10512 1.10851 1.11942 1.12133 1.12375 1.12618 1.12820 1.12940 1.13455 1.13816 1.14225 1.14441 1.14920 1.15200 1.15564 1.15780 1.16064 1.16647 1.18016 1.18090 1.18140 1.18511 1.18775 1.19569 1.19681 1.20114 1.21107 1.21587 1.21909 1.22413 1.23081 1.23285 1.23566 1.24168 1.24311 1.24986 1.25465 1.25825 1.26286 1.26769 1.27204 1.27477 1.27865 1.28447 1.28828 1.29071 1.29597 1.29968 1.30599 1.30920 1.31554 1.31755 1.32072 1.32967 1.33572 1.33795 1.34516 1.34797 1.35232 1.35740 1.35835 1.36107 1.36558 1.37056 1.37232 1.37593 1.38492 1.38896 1.39082 1.39305 1.39900 1.40148 1.40385 1.40884 1.41748 1.42417 1.42639 1.42905 1.44181 1.44583 1.44936 1.45479 1.45887 1.46273 1.46451 1.47412 1.47515 1.47985 1.48572 1.48772 1.49500 1.50401 1.50655 1.51365 1.52150 1.52650 1.52870 1.53393 1.53590 1.54355 1.55100 1.55367 1.55668 1.56437 1.57306 1.57427 1.57914 1.58854 1.59301 1.59489 1.60250 1.60782 1.61382 1.62068 1.62776 1.63603 1.64291 1.65321 1.65473 1.65821 1.66434 1.66800 1.68041 1.68089 1.69248 1.69406 1.70025 1.71191 1.71648 1.72355 1.73535 1.74063 1.74785 1.75493 1.75885 1.76825 1.77727 1.78406 1.79118 1.79711 1.81859 1.82554 1.83269 1.84298 1.85116 1.85204 1.86181 1.86945 1.87780 1.88794 1.89166 1.89663 1.90392 1.91423 1.92156 1.93424 1.93928 1.94678 1.95392 1.96223 1.97107 1.97725 1.99064 1.99300 1.99704 2.00796 2.01277 2.01599 2.02760 2.03409 2.03720 2.05079 2.05710 2.06478 2.08684 2.09323 2.09715 2.10149 2.11554 2.12626 2.13322 2.14235 2.15171 2.15723 2.16894 2.17649 2.18495 2.18985 2.19429 2.20434 2.21647 2.22224 2.22792 2.23646 2.24140 2.24793 2.26808 2.27349 2.28467 2.28502 2.29636 2.30459 2.32138 2.32765 2.34150 2.34422 2.37093 2.37859 2.38515 2.39122 2.39796 2.41158 2.42854 2.43078 2.44158 2.46396 2.46861 2.48498 2.50309 2.50832 2.52803 2.53318 2.54033 2.55491 2.59084 2.59668 2.60345 2.61453 2.64493 2.65830 2.67751 2.69105 2.70197 2.70685 2.71722 2.75010 2.77256 2.78546 2.79693 2.80186 2.81131 2.81619 2.82437 2.82930 2.83563 2.84025 2.84908 2.86216 2.87232 2.87620 2.88005 2.88535 2.89004 2.89859 2.90667 2.91798 2.92028 2.92235 2.92928 2.93383 2.94870 2.95603 2.96220 2.96289 2.96852 2.97424 2.98014 2.98582 2.98917 2.99045 2.99894 3.00426 3.00748 3.01143 3.01858 3.02297 3.02989 3.03233 3.04465 3.04750 3.04835 3.06120 3.06868 3.07220 3.07708 3.08704 3.09261 3.09840 3.10477 3.11072 3.11849 3.13822 3.14046 3.14887 3.15518 3.16464 3.17277 3.18408 3.18906 3.19607 3.20357 3.21066 3.21413 3.22025 3.22167 3.23021 3.23282 3.24094 3.25009 3.25096 3.26028 3.26378 3.26906 3.27266 3.27892 3.28897 3.29084 3.29757 3.30341 3.30748 3.31140 3.32365 3.32690 3.33833 3.34041 3.34598 3.35252 3.36258 3.36828 3.37618 3.37923 3.38313 3.39152 3.39574 3.40260 3.40703 3.42360 3.42689 3.43200 3.44589 3.45784 3.47479 3.48916 3.49578 3.50699 3.51494 3.52081 3.52529 3.53381 3.54382 3.55388 3.56173 3.56751 3.57293 3.57813 3.58294 3.59286 3.60582 3.62438 3.62978 3.63318 3.64545 3.65508 3.65724 3.66717 3.67872 3.69179 3.69714 3.70120 3.70424 3.71220 3.71961 3.72886 3.73623 3.74948 3.76280 3.76868 3.77629 3.77999 3.79942 3.80497 3.80759 3.82632 3.83557 3.84125 3.86557 3.86718 3.88431 3.89456 3.90494 3.91150 3.92646 3.93336 3.94543 3.94792 3.95530 3.95876 3.97053 3.98789 3.99736 4.00585 4.01529 4.03111 4.04100 4.05440 4.06740 4.07756 4.08479 4.09472 4.12518 4.12796 4.13194 4.13538 4.15888 4.16454 4.17155 4.18881 4.19376 4.21097 4.24247 4.25370 4.26104 4.26314 4.28653 4.29104 4.29683 4.30890 4.31360 4.32496 4.33204 4.33612 4.34501 4.35175 4.35848 4.36081 4.36603 4.36829 4.37211 4.37730 4.38307 4.38798 4.39377 4.40100 4.40577 4.41074 4.41532 4.42428 4.42674 4.43536 4.44861 4.45874 4.46066 4.46628 4.46883 4.47364 4.50282 4.50624 4.50878 4.51928 4.52329 4.52885 4.53681 4.54151 4.54944 4.55051 4.56726 4.56914 4.57892 4.58395 4.59290 4.59900 4.60309 4.62447 4.63200 4.65137 4.65274 4.66114 4.66935 4.67332 4.68325 4.70366 4.70825 4.73040 4.73581 4.75704 4.76472 4.76545 4.77256 4.78740 4.79262 4.79774 4.81220 4.81875 4.83895 4.85093 4.86981 4.89150 4.90433 4.91668 4.95092 4.97851 4.98254 5.00302 5.02633 5.09335 5.10373 5.10755 5.11336 5.12804 5.18596 5.22795 5.23791 5.29101 5.31783 5.33253 5.36752 5.38646 5.40840 5.41980 5.44886 5.47697 5.48668 5.50084 5.53862 5.54428 5.55574 5.56538 5.57354 5.58696 5.60304 5.62061 5.64885 5.68089 5.69032 5.69749 5.71719 5.73143 5.74046 5.75061 5.75736 5.76231 5.76891 5.78191 5.79430 5.80259 5.81949 5.82014 5.82682 5.83162 5.84716 5.86113 5.86416 5.88304 5.89657 5.91249 5.92279 6.00129 6.03595 6.12432 6.12976 6.16197 6.18421 6.29240 6.33908 6.44830 6.59577 6.63169 6.70685 6.94264 7.09155 7.10518 7.13371 7.14148 7.17409 7.18541 7.19414 7.20106 7.22933 7.23281 7.23589 7.26140 7.27717 7.28918 7.29267 7.30158 7.30661 7.31114 7.33759 7.35137 7.36827 7.37097 7.37721 7.40027 7.41303 7.42659 7.44092 7.44932 7.46154 7.47615 7.48676 7.49290 7.50141 7.50608 7.57098 7.58041 7.59126 7.60675 7.61850 7.64697 7.65536 7.67105 7.68162 7.69828 7.71690 7.72297 7.73943 7.76202 7.77663 7.78727 7.79277 7.81473 7.83206 7.83820 7.86045 7.88012 7.92576 7.93471 7.94585 7.96761 7.99620 8.02346 8.03078 8.05130 8.05596 8.06425 8.09367 8.10443 8.10973 8.11437 8.13155 8.14055 8.14337 8.15726 8.16793 8.18874 8.21434 8.24124 8.28186 8.31352 8.33950 8.40696 8.41410 8.44229 8.45483 8.48780 8.61007 8.61692 8.62713 8.65319 8.70474 8.74399 8.76231 8.87371 9.04097 9.32419 14.40133 14.43237 14.44939 14.45559 14.47187 14.49298 14.59351 14.66347 14.69015 14.79792 14.80381 14.98004 15.03940 15.08360 15.24140 24.15799 24.24028 24.25924 24.34024 24.44957 24.45429 24.45741 24.52403 24.53284 24.57130 24.59735 24.66670 24.68004 24.76598 25.10717 25.15091 25.66992 25.72616 25.76850 50.26302 50.41129 50.49125 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 -0.505068 -0.805265 -0.899194 0.367063 0.237289 -0.245209 -0.558770 -0.512181 -0.649126 0.436910 0.448695 0.245485 -0.584251 -0.563609 -0.002921 0.190703 0.655592 0.033136 -0.528586 -0.315353 -0.278578 -0.464316 0.147284 0.136671 0.156797 0.167709 0.149581 0.154254 0.161971 0.152420 0.153405 0.161402 0.169305 0.167318 0.141575 0.165236 0.167064 0.164956 0.220770 0.174756 0.179234 0.190873 0.155448 0.173982 0.161820 0.150487 0.170278 0.202957 -0.00000 3.9933 5.9843 1.1852 7.2913 -141.4166 -138.1975 -132.3377 -22.4552 5.0778 -6.1886 -4.0993 -0.8803 4.9796 -22.4552 5.0778 -6.1886 144.0250 18.8920 -0.8337 33.0966 136.4848 -14.2067 -6.3451 8.0443 1.0339 4.2773 -11453.1642 -1721.0037 -1264.6451 -589.3050 -118.2920 -100.3459 -33.2181 15.5367 3.1005 -2339.3948 -2102.8649 -486.7272 -38.3246 15.3878 4.6346 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-10-11T00:00:00.000 0 Single Point Bioallethrin_S CONF249water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7026042 RMSD=4.258e-09 Dipole=1.6383131,1.9157357,-1.3692403 Quadrupole=-3.4786568,-2.2790943,5.7577511,-8.9707515,14.7360199,1.7335003 PG=C01 [X(C19H26O3)] 0 -0.4362547779 -0.0030674187 -0.2562037217 0 0.7771489723 -1.9056078305 -0.2756693861 0 -4.5846451835 -1.5347190728 1.1263323202 0 2.6186910108 -0.161956653 1.6442013933 0 3.2503886181 -0.2996207596 0.2806003246 0 1.7947846618 0.1724751503 0.3901370532 0 2.3235631422 -1.4277423874 2.4245665348 0 2.9689479661 1.0172581566 2.5319823929 0 4.2731875869 0.6329204367 -0.2430732021 0 0.7083403722 -0.7042386091 -0.0741685558 0 5.350539945 0.3151052732 -0.9792106204 0 -1.600416767 -0.7464218197 -0.7149966151 0 6.3086359637 1.3827577669 -1.4437552315 0 5.7237338284 -1.0786836284 -1.4118987222 0 -2.2603865167 -1.5741710826 0.3895878818 0 -2.6415155045 0.2645244621 -1.1342522545 0 -3.8233721317 0.0490261596 -0.5176761886 0 -3.68963177 -1.0693753006 0.4242145841 0 -2.3060489448 1.3197106214 -2.1242234096 0 -5.1028309938 0.8083907057 -0.6804859771 0 -5.2133502804 2.0534261897 0.1690663527 0 -4.2598375574 2.573105771 0.940373079 0 3.329878652 -1.3284329948 -0.0506758297 0 1.6082232551 1.2280915504 0.2373532651 0 1.4634062008 -1.2803167123 3.085741757 0 2.1161288015 -2.2787794724 1.776274168 0 3.1873687156 -1.6778723858 3.0485634437 0 3.8960444732 0.8125771084 3.0773536323 0 3.1014778072 1.9430017103 1.9707165093 0 2.1753656367 1.1790002744 3.2678585927 0 4.1218096665 1.6815090158 -0.0000698969 0 -1.2951431437 -1.3564400841 -1.5679308325 0 7.3201591793 1.1842475401 -1.0696683817 0 6.378317942 1.3899661144 -2.5381657526 0 6.0079639525 2.3789442343 -1.1112656748 0 5.7834334694 -1.1311236728 -2.5053837302 0 6.7208461941 -1.335101347 -1.0349971502 0 5.0279192404 -1.8462312784 -1.0732003584 0 -1.7870480232 -1.3872498088 1.3566059247 0 -2.2366952688 -2.648774111 0.203536486 0 -1.8777520279 0.8691502991 -3.0260210515 0 -1.5395645532 1.9837422556 -1.7111355602 0 -3.1743767208 1.9194240367 -2.3972814846 0 -5.2417749641 1.0923967079 -1.7297351468 0 -5.9419155157 0.1476077936 -0.4356153631 0 -6.1798175329 2.5501433021 0.1111194918 0 -4.4353800313 3.4793949131 1.5103533291 0 -3.2782423473 2.1180497143 1.0306316095