Gaussian 16 GINC-BELVIS15 APULGAR Optimization Bioallethrin_S CONF224 octanol 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=n-Octanol) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4798,-.0851,-.2494;.6852,-1.9835,-.4139;-4.69,-1.5721,.9681;2.6748,-.4084,1.4603;3.1864,-.3566,.052;1.7486,.0312,.3396;2.5133,-1.7604,2.1105;3.0732,.6719,2.4367;4.1206,.6879,-.4164;.6379,-.8074,-.1424;5.2843,.4938,-1.0452;-1.6587,-.734,-.7293;6.1253,1.6586,-1.4753;5.8648,-.8469,-1.3761;-2.3545,-1.6073,.3081;-2.6526,.347,-1.0611;-3.8463,.122,-.4918;-3.7712,-1.0801,.3483;-2.2658,1.4799,-1.9358;-5.0893,.9338,-.6128;-5.18,2.0867,.3449;-4.2486,2.4816,1.2037;3.2959,-1.3326,-.4094;1.5352,1.0944,.3254;1.684,-1.7618,2.8212;2.347,-2.5646,1.3974;3.4203,-2.0043,2.6676;4.0648,.472,2.8477;3.0953,1.6641,1.9872;2.371,.7079,3.2721;3.8176,1.714,-.227;-1.4177,-1.2995,-1.6349;5.6676,2.6151,-1.2222;7.1133,1.6241,-1.0083;6.2952,1.6435,-2.5553;6.8616,-.9479,-.9384;5.2672,-1.6858,-1.0245;5.9931,-.9582,-2.4562;-1.9029,-1.4948,1.2972;-2.3396,-2.6693,.0626;-1.6089,2.1689,-1.3995;-3.1288,2.0486,-2.2781;-1.7105,1.1315,-2.8088;-5.1912,1.3227,-1.6307;-5.9618,.2904,-.4642;-6.1158,2.6359,.2979;-4.417,3.3358,1.8472;-3.2924,1.9816,1.3039; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500998/Gau-1842421.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500998/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Bioallethrin_S CONF224 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.335 1.4287 1.208 1.2125 1.4992 1.5189 1.5089 1.5097 1.5167 1.4776 1.0851 1.4728 1.0845 1.0922 1.0877 1.092 1.0919 1.0894 1.0919 1.3369 1.0865 1.4997 1.498 1.5241 1.5055 1.0946 1.0901 1.0934 1.0934 1.0933 1.0884 1.0933 1.5121 1.0931 1.0901 1.3415 1.4826 1.4685 1.4895 1.0926 1.0887 1.0918 1.5016 1.0945 1.0942 1.327 1.0861 1.0827 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.1682 118.1829 119.5213 120.7977 115.5322 112.9978 122.5469 113.7513 118.6023 113.9713 115.9277 122.4511 114.4189 120.4845 115.7674 113.9196 111.2796 113.3517 109.3346 108.0367 107.3613 107.2289 110.6156 112.9692 110.4089 107.6703 107.5786 107.3839 126.6415 115.8512 117.507 122.7856 110.4633 126.7511 120.6788 124.8333 114.4875 114.0992 107.0181 109.3184 105.0751 111.5746 109.5087 112.3011 111.0796 111.0802 107.9369 107.8611 106.3224 110.337 113.9327 110.7803 107.4581 106.2137 107.7659 104.2437 111.6121 113.4937 109.0954 111.0029 107.3617 111.9287 120.4314 127.6367 109.5472 128.0738 122.3615 125.5946 125.8591 108.546 110.439 112.2004 111.1381 107.5471 106.7254 108.5706 114.6542 110.297 109.5118 108.3445 108.4592 105.1257 126.7806 114.3774 118.8405 120.6799 122.8133 116.5068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -1.1669 178.8648 77.4339 -166.7888 -48.2746 -141.7663 6.1783 2.6027 150.5472 1.658 146.3822 -140.4137 4.3105 -148.3295 -26.3188 93.2444 -77.8626 44.1481 163.7113 65.0855 -172.9038 -53.3405 -81.2783 39.4973 159.758 -150.1848 -29.4092 90.8514 64.8156 -174.4088 -54.1482 134.7513 -9.0143 -7.1976 -150.9632 127.609 -52.5869 -160.9239 18.8802 -19.6968 160.1073 132.945 -47.0216 -156.3227 23.7106 -11.9373 168.0961 179.4051 -0.8382 -0.3961 179.3605 -0.5307 120.4558 -121.4201 179.6888 -59.3247 58.7993 -123.0868 -2.1195 119.5808 56.6832 177.6506 -60.6491 124.8345 7.2142 -114.2649 7.9284 -109.6919 128.8291 -110.6535 131.7262 10.2471 -129.03 51.573 -7.3835 173.2196 112.5796 -66.8174 173.4833 -6.314 -67.1754 113.0274 50.9343 -128.8629 3.4517 -178.0597 -177.2049 1.2837 -73.5213 166.5055 44.7314 107.1851 -12.788 -134.5622 -177.8081 1.9885 3.6005 -176.603 -85.0653 37.5488 152.7768 93.2485 -144.1374 -28.9094 4.2729 -176.1721 -119.3898 60.1651 127.0006 -53.4445 179.5645 -0.4352 0.0273 -179.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1780.2890323667 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= 1.54D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.24D-07 NBFU= 639 Berny optimization. local minimum Step number 22 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00134 0.00213 0.00582 0.00636 0.00712 0.00773 0.00794 0.00860 0.00981 0.01071 0.01285 0.01308 0.01398 0.01642 0.01718 0.01853 0.02021 0.02118 0.02245 0.02368 0.02768 0.02970 0.03053 0.03055 0.03232 0.04403 0.04521 0.04681 0.04751 0.04845 0.05507 0.05562 0.05574 0.05634 0.05874 0.05917 0.06083 0.06485 0.06887 0.07055 0.07157 0.07331 0.07468 0.07587 0.07683 0.08402 0.09769 0.09849 0.10342 0.10463 0.12402 0.13557 0.14436 0.15089 0.15787 0.15975 0.15983 0.15994 0.15998 0.16000 0.16001 0.16001 0.16002 0.16008 0.16014 0.16019 0.16035 0.16056 0.16083 0.16125 0.16132 0.16197 0.16457 0.18214 0.18847 0.21761 0.21975 0.22292 0.23080 0.23644 0.24585 0.24746 0.24901 0.25012 0.25037 0.25177 0.25366 0.26191 0.27674 0.29168 0.29591 0.30164 0.30485 0.31435 0.31560 0.31770 0.32438 0.33125 0.33315 0.33910 0.34276 0.34314 0.34344 0.34359 0.34420 0.34425 0.34431 0.34446 0.34471 0.34518 0.34567 0.34576 0.34591 0.34609 0.34672 0.34787 0.34815 0.34945 0.34951 0.35053 0.35095 0.35244 0.35255 0.35335 0.35423 0.35526 0.35614 0.35695 0.36810 0.37996 0.39858 0.55348 0.56079 0.60145 0.61618 0.97343 1.00000 -3.49132708e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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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0.00010 0.00011 0.00013 0.00014 0.00016 -0.00003 -0.00004 -0.00005 -0.00006 2.55921 2.74870 2.30020 2.31339 2.85248 2.90381 2.86561 2.86751 2.89949 2.79600 2.04807 2.78423 2.04681 2.06999 2.05976 2.06929 2.06973 2.06184 2.06872 2.53761 2.05426 2.84968 2.84677 2.89175 2.85554 2.06489 2.06508 2.07307 2.07317 2.07259 2.06021 2.07265 2.86979 2.06567 2.06192 2.55003 2.80886 2.78213 2.82890 2.06978 2.06062 2.07090 2.85629 2.07216 2.07128 2.51624 2.05718 2.05087 2.05188 2.04238 2.06056 2.09674 2.09142 2.01896 1.97409 2.15693 1.97511 2.08329 1.96009 2.02493 2.12310 2.00671 2.08290 2.04327 1.99182 1.93134 1.96443 1.90934 1.88881 1.88094 1.88660 1.92138 1.97015 1.92043 1.88534 1.88210 1.88182 2.21425 2.01919 2.04975 2.13808 1.93475 2.21034 2.10738 2.18302 1.99278 1.97627 1.87134 1.88340 1.83939 1.96066 1.93091 1.95846 1.93315 1.93258 1.88913 1.88917 1.85775 1.92267 1.98714 1.92388 1.88320 1.85705 1.88478 1.81752 1.93818 1.98400 1.90685 1.93274 1.88361 1.95016 2.09796 2.23502 1.91354 2.23876 2.13062 2.18526 2.20039 1.89752 1.91621 1.95952 1.92548 1.89304 1.86062 1.90606 2.00684 1.92265 1.89797 1.89176 1.89015 1.84762 2.21005 1.99360 2.07951 2.11084 2.13346 2.03888 -0.00617 3.13956 1.36032 -2.90160 -0.82114 -2.48178 0.11817 0.05686 2.65681 0.00189 2.52828 -2.45982 0.06657 -2.64042 -0.52462 1.57297 -1.41432 0.70148 2.79907 1.06357 -3.10382 -1.00622 -1.44876 0.65942 2.76243 -2.65878 -0.55061 1.55241 1.11756 -3.05745 -0.95443 2.34508 -0.17640 -0.11224 -2.63371 2.48366 -0.66158 -2.53533 0.60261 -0.10235 3.03559 2.25108 -0.88616 -2.81885 0.32709 -0.28009 2.86585 3.13885 -0.00394 0.00097 3.14136 -0.00251 2.11086 -2.11552 3.14016 -1.02965 1.02715 -2.12405 -0.00601 2.11499 1.01641 3.13445 -1.02774 2.14518 0.09492 -2.03304 0.10504 -1.94521 2.21001 -1.99889 2.23404 0.10608 -2.20939 0.94158 -0.09918 3.05179 2.02417 -1.10805 3.05267 -0.08225 -1.15871 1.98956 0.91366 -2.22126 0.04785 -3.11806 -3.10403 0.01324 -1.11045 3.06548 0.93512 2.04220 -0.06505 -2.19541 -3.11070 0.02415 0.05343 -3.09491 -1.45485 0.68856 2.70612 1.65971 -2.48007 -0.46251 0.09751 -3.05143 -2.06236 1.07189 2.22397 -0.92497 3.13708 -0.00769 0.00315 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001601 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.540635e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 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 1.3543 1.4545 1.2172 1.2242 1.5095 1.5366 1.5164 1.5174 1.5343 1.4796 1.0838 1.4734 1.0831 1.0954 1.09 1.095 1.0953 1.0911 1.0947 1.3428 1.0871 1.508 1.5064 1.5303 1.5111 1.0927 1.0928 1.097 1.0971 1.0968 1.0902 1.0968 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0953 1.0904 1.0959 1.5115 1.0965 1.0961 1.3315 1.0886 1.0853 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0207 118.0624 120.1335 119.8317 115.6778 113.1059 123.5824 113.1647 119.3663 112.3067 116.0186 121.6471 114.9764 119.3396 117.0717 114.1214 110.6576 112.5537 109.3953 108.2206 107.77 108.0963 110.0855 112.883 110.0311 108.0222 107.8368 107.8212 126.8661 115.6917 117.4419 122.5029 110.8536 126.6431 120.7444 125.0781 114.1775 113.2332 107.2213 107.9126 105.3887 112.3367 110.6308 112.2116 110.7596 110.7303 108.2388 108.242 106.4407 110.1616 113.8549 110.227 107.9003 106.4019 107.9903 104.1352 111.0477 113.677 109.2499 110.741 107.9244 111.7359 120.2019 128.0595 109.6376 128.2738 122.0738 125.2056 126.0729 108.7203 109.7915 112.2723 110.3191 108.4654 106.6055 109.2087 114.9811 110.1627 108.7444 108.3897 108.2972 105.863 126.6264 114.2249 119.1474 120.9426 122.2378 116.8194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.334 179.8967 77.9252 -166.264 -47.0637 -142.1904 6.7699 3.2617 152.222 0.105 144.8585 -140.9409 3.8126 -151.2892 -30.0632 90.1215 -81.0384 40.1876 160.3723 60.9349 -177.8391 -57.6544 -83.0021 37.7879 158.2826 -152.3303 -31.5402 88.9545 64.0368 -175.1732 -54.6785 134.3608 -10.1051 -6.4361 -150.902 142.3041 -37.901 -145.2616 34.5333 -5.8575 173.9374 129.0122 -50.7453 -161.473 18.7695 -16.0158 164.2266 179.8493 -0.2212 0.0576 179.9871 -0.1444 120.9411 -121.2134 179.9189 -58.9956 58.8499 -121.6818 -0.3249 121.1977 58.2517 179.6087 -58.8688 122.9232 5.4587 -116.4665 6.0302 -111.4343 126.6405 -114.5125 128.023 6.0978 -126.5985 53.9438 -5.6908 174.8516 115.9651 -63.4926 174.8923 -4.7241 -66.4069 113.9767 52.3321 -127.2842 2.7426 -178.6538 -177.8527 0.7509 -63.5988 175.6616 53.603 117.0411 -3.6986 -125.7572 -178.2216 1.3906 3.0721 -177.3157 -83.3762 39.4324 155.033 95.0717 -142.1197 -26.5191 5.5825 -174.8394 -118.1708 61.4073 127.4158 -53.0062 179.743 -0.438 0.1836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0481809704 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4798,-.0851,-.2494;.6852,-1.9835,-.4139;-4.69,-1.5721,.9681;2.6748,-.4084,1.4603;3.1864,-.3566,.052;1.7486,.0312,.3396;2.5133,-1.7604,2.1105;3.0731,.6719,2.4367;4.1206,.6879,-.4164;.6379,-.8073,-.1424;5.2843,.4938,-1.0452;-1.6587,-.734,-.7293;6.1253,1.6586,-1.4753;5.8649,-.8469,-1.3762;-2.3545,-1.6073,.3082;-2.6526,.347,-1.0611;-3.8463,.122,-.4918;-3.7712,-1.0801,.3483;-2.2658,1.4799,-1.9358;-5.0893,.9338,-.6127;-5.1801,2.0867,.3449;-4.2486,2.4816,1.2037;3.2959,-1.3326,-.4094;1.5351,1.0944,.3254;1.684,-1.7618,2.8212;2.347,-2.5646,1.3974;3.4203,-2.0043,2.6676;4.0648,.472,2.8477;3.0953,1.6641,1.9872;2.371,.7079,3.2721;3.8176,1.714,-.227;-1.4177,-1.2995,-1.635;5.6676,2.6151,-1.2222;7.1133,1.6241,-1.0083;6.2952,1.6435,-2.5553;6.8616,-.9479,-.9384;5.2673,-1.6858,-1.0245;5.9931,-.9582,-2.4562;-1.9029,-1.4947,1.2972;-2.3396,-2.6693,.0626;-1.6089,2.1689,-1.3995;-3.1288,2.0486,-2.2781;-1.7105,1.1315,-2.8088;-5.1912,1.3227,-1.6308;-5.9618,.2905,-.4642;-6.1158,2.6359,.2979;-4.417,3.3358,1.8472;-3.2924,1.9816,1.3039; 0.000000 2.233419 0.000000 4.628058 5.565201 0.000000 3.602648 3.154636 7.472359 0.000000 3.688602 3.019919 8.022097 1.499195 0.000000 2.307873 2.399462 6.664882 1.518866 1.516702 0.000000 4.163449 3.124750 7.295714 1.508860 2.580880 2.632567 0.000000 4.517962 4.569379 8.213332 1.509698 2.599476 2.561800 2.517101 0.000000 4.667896 4.351848 9.200585 2.610416 1.477571 2.574740 3.868195 3.039331 0.000000 1.335042 1.207995 5.495838 2.622348 2.595367 1.472793 3.082366 3.843253 3.800023 0.000000 5.847553 5.261922 10.383078 3.728435 2.515644 3.825342 4.766408 4.128517 1.336929 4.908922 0.000000 1.428660 2.674825 3.573788 4.866131 4.922199 3.652076 5.150068 5.864337 5.959876 2.371529 7.057850 0.000000 6.940522 6.632232 11.548931 4.979585 3.876982 5.009791 6.131412 5.058931 2.466236 6.161916 1.499666 8.177525 0.000000 6.488826 5.389519 10.836334 4.291171 3.074770 4.545165 4.921816 4.963673 2.513827 5.370751 1.498016 7.552189 2.520991 0.000000 2.478349 3.146831 2.427186 5.296994 5.686059 4.418223 5.192974 6.259762 6.907938 3.130049 8.037273 1.524126 9.260315 8.424542 0.000000 2.359346 4.122021 3.457111 5.942131 5.985654 4.629487 6.417658 6.717473 6.812330 3.606078 7.938296 1.505480 8.884987 8.606497 2.404782 0.000000 3.381532 4.997363 2.390210 6.827606 7.069909 5.657041 7.124556 7.533733 7.987307 4.592779 9.154929 2.361061 10.137097 9.799361 2.419877 1.341518 0.000000 3.490071 4.610478 1.212546 6.575586 7.001403 5.630559 6.562211 7.367239 8.123505 4.444700 9.296346 2.396589 10.429144 9.791944 1.512138 2.296650 1.468544 0.000000 2.912513 4.797893 4.860388 6.285551 6.086937 4.836477 7.050611 6.948076 6.612251 4.108409 7.666178 2.593344 8.405635 8.475575 3.817522 1.482553 2.535085 3.746583 0.000000 4.734654 6.472577 2.989631 8.147324 8.401987 6.962586 8.513090 8.717362 9.215204 6.004396 10.391903 3.816222 11.270981 11.124127 3.844977 2.546100 1.489472 2.591669 3.165475 0.000000 5.211746 7.179388 3.743751 8.316722 8.720843 7.227119 8.780912 8.630900 9.435990 6.516252 10.675810 4.637899 11.458917 11.556743 4.650885 3.375151 2.517763 3.466110 3.749981 1.501565 0.000000 4.785722 6.848041 4.084452 7.506725 8.041194 6.535849 8.033627 7.642202 8.711201 6.042082 9.994267 4.558904 10.745765 10.955198 4.594365 3.497563 2.933258 3.693956 3.845870 2.530170 1.327002 0.000000 3.979718 2.690670 8.107380 2.176104 1.085093 2.194331 2.673047 3.488208 2.182358 2.722571 2.773776 5.000933 4.253116 2.787470 5.702424 6.215380 7.289320 7.112130 6.416642 8.688453 9.170773 8.606383 0.000000 2.404535 3.277550 6.802624 2.201158 2.215108 1.084521 3.506130 2.646046 2.720269 2.154193 4.036764 3.828326 4.962865 5.040842 4.735884 4.474173 5.529311 5.734685 4.439459 6.692430 6.788156 6.012284 3.087139 0.000000 4.113688 3.393013 6.640618 2.160004 3.449689 3.062272 1.092166 2.828558 4.735047 3.284606 5.744541 4.983594 7.062922 5.994553 4.759075 6.190789 6.716330 6.028199 6.981309 8.058245 8.249761 7.471187 3.635823 3.795975 0.000000 4.105038 2.525902 7.119653 2.181897 2.718438 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0.5379954 0.1124585 0.1085410 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= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-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 -1.56913455e+00 -2.13401522e+00 1.74339249e-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 -0.002354408 0.012157199 0.002433564 0.001207775 -0.015501601 -0.003727573 -0.012977062 -0.008142112 0.009581653 0.001853266 -0.001694474 0.006453398 0.006729364 -0.002326703 -0.005102824 -0.007416222 0.004536171 -0.002907026 -0.000176841 -0.003957004 0.001389628 0.000511949 0.003682424 0.002620340 -0.002237151 0.001591886 0.000150375 0.009960084 0.006127516 0.003959115 0.001197561 0.000317162 -0.000774954 -0.007586142 -0.003812059 -0.004923075 0.001459782 0.003081117 -0.000678590 0.000487599 -0.003827490 -0.000198257 0.002154414 -0.005037528 0.002341793 0.002882632 0.002717925 -0.003869032 -0.003495034 -0.001495512 0.000776576 0.008118552 0.006374464 -0.006916992 -0.000455177 0.002067433 -0.002367561 -0.002429100 -0.000647085 -0.002355995 -0.002973737 0.001580438 -0.000270489 0.002824333 0.001852497 0.002949680 -0.001020686 0.000323222 0.000274921 -0.001072904 -0.001016003 -0.000437766 -0.001897912 0.000538624 0.001261676 -0.001377400 -0.000197186 -0.002271705 0.002001529 0.000112790 0.001196680 0.002077225 -0.001010318 0.000537878 0.000153995 0.001068880 -0.000797967 -0.001591105 -0.000449140 0.001490854 -0.000231859 0.000479157 0.000453175 0.002213724 0.000342892 0.000709351 -0.001016340 0.001565624 0.000592927 0.002195038 -0.000533405 0.001063832 0.000336615 -0.000555185 -0.002501054 0.002164686 0.000183104 0.001012204 -0.001192550 -0.000862244 0.000620111 0.000262478 0.000317703 -0.002496801 0.000731718 0.001025495 -0.000016392 -0.000527684 -0.000843011 -0.000059472 0.001657493 0.000332438 0.001649414 -0.001720547 0.000622480 -0.000041655 0.001495025 -0.001381384 -0.001198854 0.000474006 0.000717855 -0.001435278 -0.000563137 -0.001552079 0.001079184 -0.001684863 0.000842106 -0.000169672 -0.000219465 0.001422813 0.001304526 0.001066482 -0.001139891 -0.000383871 0.015501601 0.003403606 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.649267796147 -965.649271559185 -0.000003763038 -965.649271587656 -0.000000028470 -965.649271596089 -0.000000008433 -965.649271598246 -0.000000002157 -965.649271598456 -0.000000000211 -965.649271598681 -0.000000000225 -965.649271598762 -0.000000000081 -965.649271599 8 9.613157109266e+02 -5.793395959103e+03 2.093383761255e+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) PT178296.500S Wed Oct 9 22:11:04 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.139325 -0.325300 -0.412328 0.318825 0.443616 -0.022699 -0.603173 -0.612318 -0.012404 -0.438095 0.011033 -0.592400 -0.645160 -0.776537 -0.063614 0.098933 1.171411 -0.198067 -0.593605 -0.879216 0.046586 -0.486354 0.169696 0.182185 0.155871 0.163833 0.156961 0.155432 0.146902 0.159020 0.131573 0.229707 0.146228 0.157074 0.155282 0.159526 0.147461 0.161218 0.234121 0.218811 0.201227 0.174140 0.182897 0.186974 0.186011 0.158852 0.154770 0.155770 -0.00000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24427 -10.20762 -10.19909 -10.18761 -10.18584 -10.18434 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 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2.70836 2.72732 2.73128 2.73563 2.74464 2.75670 2.75983 2.77184 2.77518 2.78199 2.78458 2.79698 2.82393 2.82916 2.84159 2.85595 2.85659 2.87209 2.88256 2.88529 2.89059 2.89552 2.90428 2.92230 2.92657 2.94174 2.94874 2.95366 2.96917 2.98016 2.98150 3.00536 3.01759 3.04907 3.06027 3.07479 3.07866 3.09032 3.11073 3.12446 3.12870 3.14050 3.16597 3.17073 3.17300 3.19476 3.20798 3.22262 3.23321 3.24690 3.26480 3.29745 3.31343 3.34060 3.35555 3.36182 3.37455 3.45129 3.49714 3.53034 3.55222 3.58547 3.62557 3.65802 3.67192 3.68529 3.70004 3.76701 3.76766 3.78586 3.80065 3.80778 3.81574 3.82831 3.83403 3.83967 3.84350 3.85212 3.85530 3.86929 3.88788 3.92792 3.98997 4.04985 4.08073 4.14902 4.19816 4.21115 4.26791 4.28122 4.30327 4.31465 4.40675 4.44949 4.53786 4.57325 4.59724 5.07922 5.09321 5.11751 5.22056 5.29875 5.40438 5.66327 5.73936 5.89631 23.65226 23.69730 23.77741 23.80748 23.83235 23.87019 23.88037 23.89155 23.91269 23.93966 23.95298 23.97513 23.98617 23.99476 23.99769 24.01680 24.20353 24.24816 24.27412 49.93379 50.02263 50.02938 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 0.104937 -0.320395 -0.415054 0.267512 0.540874 -0.096388 -0.585035 -0.584735 -0.180241 -0.452225 0.150013 -0.482738 -0.642914 -0.770463 -0.092739 0.123247 1.118579 -0.216040 -0.582105 -0.887664 0.045098 -0.491801 0.165801 0.184497 0.155888 0.158795 0.159889 0.159485 0.149236 0.161259 0.129702 0.227123 0.147988 0.158493 0.156258 0.161705 0.150832 0.160702 0.235570 0.220494 0.195288 0.175181 0.186725 0.189673 0.185491 0.160495 0.156277 0.157433 -0.00000 -1.51268950e+00 -2.10610826e+00 4.06164468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8449 -5.3532 1.0324 6.6712 -141.2921 -138.0787 -132.5942 -20.4781 -4.5067 5.7257 -3.9704 -0.7570 4.7275 -20.4781 -4.5067 5.7257 -137.1691 -14.4666 -0.3899 -31.8511 -128.7910 -13.1950 5.3943 -7.4387 0.8839 3.1001 -11450.5168 -1765.1066 -1260.3834 -551.1907 122.5525 -86.3500 31.2915 -12.7020 -5.9377 -2333.9944 -2097.2435 -493.1671 32.8042 -13.5974 5.0518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6492716 4.189E-9 5.45E-6 -2.9702755,-2.3937787,5.3640543,-9.4286121,12.651641,1.1014764 C01 [X(C19H26O3)] 1.5501408 1.8168347 -1.0886075 -0.000003223 -0.000006923 0.000019457 -0.000004221 0.000018939 0.000009267 0.000006227 0.000004495 -0.000003336 -0.000001405 0.000004276 -0.000012567 0.000003887 -0.000009346 0.000015675 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4399,-.0091,-.2425;.7891,-1.8866,-.4695;-4.5957,-1.6522,.9919;2.6607,-.3367,1.5749;3.2549,-.3151,.1874;1.7982,.1228,.3891;2.4011,-1.6849,2.2188;3.0278,.7414,2.5777;4.2561,.6787,-.2587;.7116,-.7154,-.1471;5.3044,.4585,-1.0685;-1.6042,-.71,-.761;6.2418,1.5803,-1.4385;5.6618,-.8712,-1.6797;-2.266,-1.6264,.2704;-2.6436,.3348,-1.0947;-3.826,.0709,-.5005;-3.6992,-1.1293,.3426;-2.3018,1.4698,-1.9915;-5.1059,.841,-.5997;-5.2117,2.0262,.3324;-4.2564,2.4951,1.1328;3.3304,-1.2996,-.2594;1.5941,1.186,.3568;1.5635,-1.6224,2.9219;2.1752,-2.4609,1.4876;3.2875,-1.9957,2.7817;3.9755,.4928,3.0671;3.1317,1.7272,2.1218;2.258,.8102,3.3529;4.1143,1.6902,.1133;-1.2984,-1.2499,-1.6605;5.9523,2.5288,-.9796;7.268,1.3478,-1.1281;6.2704,1.7196,-2.5263;6.6759,-1.164,-1.3815;4.9847,-1.6798,-1.4035;5.6705,-.7956,-2.7739;-1.7966,-1.5167,1.2515;-2.2367,-2.6832,.0004;-1.525,2.0876,-1.5283;-3.1643,2.1021,-2.2049;-1.8853,1.0978,-2.9343;-5.2559,1.1943,-1.6269;-5.9418,.1634,-.3909;-6.1797,2.524,.314;-4.4323,3.3599,1.7644;-3.2733,2.0379,1.1908; Gaussian 16 GINC-BELVIS15 APULGAR Optimization Bioallethrin_S CONF224 octanol EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4399,-.0091,-.2425;.7891,-1.8866,-.4695;-4.5957,-1.6522,.9919;2.6607,-.3367,1.5749;3.2549,-.3151,.1874;1.7982,.1228,.3891;2.4011,-1.6849,2.2188;3.0278,.7414,2.5777;4.2561,.6787,-.2587;.7116,-.7154,-.1471;5.3044,.4585,-1.0685;-1.6042,-.71,-.761;6.2418,1.5803,-1.4385;5.6618,-.8712,-1.6797;-2.266,-1.6264,.2704;-2.6436,.3348,-1.0947;-3.826,.0709,-.5005;-3.6992,-1.1293,.3427;-2.3018,1.4698,-1.9915;-5.1059,.841,-.5997;-5.2117,2.0262,.3324;-4.2564,2.4951,1.1328;3.3304,-1.2996,-.2594;1.5941,1.186,.3568;1.5635,-1.6224,2.9219;2.1752,-2.4609,1.4875;3.2875,-1.9957,2.7817;3.9755,.4928,3.0671;3.1317,1.7272,2.1218;2.258,.8102,3.3529;4.1143,1.6902,.1133;-1.2984,-1.2499,-1.6605;5.9523,2.5288,-.9796;7.268,1.3478,-1.1281;6.2704,1.7196,-2.5263;6.6759,-1.164,-1.3815;4.9847,-1.6798,-1.4035;5.6705,-.7956,-2.7739;-1.7966,-1.5167,1.2515;-2.2367,-2.6832,.0004;-1.525,2.0876,-1.5283;-3.1643,2.1021,-2.2049;-1.8853,1.0978,-2.9343;-5.2559,1.1943,-1.6269;-5.9418,.1634,-.3909;-6.1797,2.524,.314;-4.4323,3.3599,1.7644;-3.2733,2.0379,1.1908; Optimization Bioallethrin_S CONF224 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3543 1.4545 1.2172 1.2242 1.5095 1.5366 1.5164 1.5174 1.5343 1.4796 1.0838 1.4734 1.0831 1.0954 1.09 1.095 1.0953 1.0911 1.0947 1.3428 1.0871 1.508 1.5064 1.5303 1.5111 1.0927 1.0928 1.097 1.0971 1.0968 1.0902 1.0968 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0953 1.0904 1.0959 1.5115 1.0965 1.0961 1.3315 1.0886 1.0853 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0207 118.0624 120.1335 119.8317 115.6778 113.1059 123.5824 113.1647 119.3663 112.3067 116.0186 121.6471 114.9764 119.3396 117.0717 114.1214 110.6576 112.5537 109.3953 108.2206 107.77 108.0963 110.0855 112.883 110.0311 108.0222 107.8368 107.8212 126.8661 115.6917 117.4419 122.5029 110.8536 126.6431 120.7444 125.0781 114.1775 113.2332 107.2213 107.9126 105.3887 112.3367 110.6308 112.2116 110.7596 110.7303 108.2388 108.242 106.4407 110.1616 113.8549 110.227 107.9003 106.4019 107.9903 104.1352 111.0477 113.677 109.2499 110.741 107.9244 111.7359 120.2019 128.0595 109.6376 128.2738 122.0738 125.2056 126.0729 108.7203 109.7915 112.2723 110.3191 108.4654 106.6055 109.2087 114.9811 110.1627 108.7444 108.3897 108.2972 105.863 126.6264 114.2249 119.1474 120.9426 122.2378 116.8194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.334 179.8967 77.9252 -166.264 -47.0637 -142.1904 6.7699 3.2617 152.222 0.105 144.8585 -140.9409 3.8126 -151.2892 -30.0632 90.1215 -81.0384 40.1876 160.3723 60.9349 -177.8391 -57.6544 -83.0021 37.7879 158.2826 -152.3303 -31.5402 88.9545 64.0368 -175.1732 -54.6785 134.3608 -10.1051 -6.4361 -150.902 142.3041 -37.901 -145.2616 34.5333 -5.8575 173.9374 129.0122 -50.7453 -161.473 18.7695 -16.0158 164.2266 179.8493 -0.2212 0.0576 179.9871 -0.1444 120.9411 -121.2134 179.9189 -58.9956 58.8499 -121.6818 -0.3249 121.1977 58.2517 179.6087 -58.8688 122.9232 5.4587 -116.4665 6.0302 -111.4343 126.6405 -114.5125 128.023 6.0978 -126.5985 53.9438 -5.6908 174.8516 115.9651 -63.4926 174.8923 -4.7241 -66.4069 113.9767 52.3321 -127.2842 2.7426 -178.6538 -177.8527 0.7509 -63.5988 175.6616 53.603 117.0411 -3.6986 -125.7572 -178.2216 1.3906 3.0721 -177.3157 -83.3762 39.4324 155.033 95.0717 -142.1197 -26.5191 5.5825 -174.8394 -118.1708 61.4073 127.4158 -53.0062 179.743 -0.438 0.1836 -179.9974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00093 0.00114 0.00149 0.00164 0.00171 0.00232 0.00245 0.00259 0.00434 0.00529 0.00819 0.01280 0.01421 0.01479 0.01791 0.01861 0.01928 0.01960 0.02103 0.02220 0.02416 0.02440 0.02771 0.02971 0.03155 0.03411 0.03749 0.03894 0.03988 0.04394 0.04449 0.04519 0.04571 0.04598 0.04683 0.04859 0.05208 0.05325 0.05453 0.05574 0.05587 0.05781 0.05840 0.05921 0.06278 0.06375 0.06677 0.06829 0.08527 0.08878 0.09448 0.10307 0.11169 0.11910 0.11951 0.12056 0.12160 0.12245 0.12300 0.12440 0.12855 0.13222 0.13573 0.13625 0.13965 0.14050 0.14099 0.14290 0.14452 0.14551 0.14719 0.14813 0.15527 0.15828 0.17041 0.17056 0.17849 0.18161 0.18480 0.18708 0.19758 0.20552 0.20776 0.21234 0.21712 0.22127 0.22690 0.23074 0.23327 0.25341 0.25969 0.26894 0.27182 0.28716 0.29854 0.30774 0.31504 0.31670 0.31835 0.31843 0.32216 0.32241 0.32261 0.32359 0.32595 0.32680 0.32736 0.32846 0.32888 0.33174 0.33311 0.33449 0.33488 0.33594 0.33833 0.33960 0.34125 0.34189 0.34282 0.34349 0.34587 0.34675 0.34704 0.34818 0.35017 0.35100 0.35515 0.35540 0.36047 0.38061 0.38972 0.43966 0.53622 0.61399 0.62037 0.76312 0.80010 Angle between quadratic step and forces= 75.31 degrees. 1 2 0.00102831 0.00000058 0.00000041 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 2.55922 2.74868 2.30022 2.31340 2.85251 2.90384 2.86561 2.86753 2.89949 2.79600 2.04807 2.78423 2.04681 2.06999 2.05975 2.06929 2.06973 2.06183 2.06871 2.53761 2.05426 2.84970 2.84677 2.89176 2.85557 2.06490 2.06508 2.07308 2.07317 2.07260 2.06021 2.07266 2.86980 2.06567 2.06191 2.55002 2.80887 2.78215 2.82890 2.06977 2.06062 2.07091 2.85631 2.07216 2.07129 2.51624 2.05718 2.05087 2.05188 2.04240 2.06058 2.09672 2.09146 2.01896 1.97407 2.15692 1.97510 2.08333 1.96012 2.02491 2.12314 2.00672 2.08287 2.04329 1.99179 1.93134 1.96443 1.90931 1.88881 1.88094 1.88664 1.92135 1.97018 1.92040 1.88534 1.88211 1.88183 2.21423 2.01920 2.04975 2.13808 1.93476 2.21034 2.10739 2.18302 1.99277 1.97629 1.87136 1.88343 1.83938 1.96065 1.93087 1.95846 1.93312 1.93261 1.88912 1.88918 1.85774 1.92268 1.98714 1.92382 1.88321 1.85706 1.88479 1.81750 1.93815 1.98404 1.90677 1.93279 1.88364 1.95016 2.09792 2.23506 1.91354 2.23880 2.13059 2.18525 2.20039 1.89753 1.91622 1.95952 1.92543 1.89308 1.86062 1.90605 2.00680 1.92270 1.89795 1.89176 1.89014 1.84766 2.21005 1.99360 2.07951 2.11085 2.13345 2.03888 -0.00583 3.13979 1.36005 -2.90185 -0.82142 -2.48169 0.11816 0.05693 2.65677 0.00183 2.52826 -2.45988 0.06654 -2.64049 -0.52470 1.57292 -1.41439 0.70141 2.79902 1.06351 -3.10388 -1.00626 -1.44866 0.65952 2.76255 -2.65866 -0.55048 1.55255 1.11765 -3.05735 -0.95432 2.34504 -0.17637 -0.11233 -2.63374 2.48368 -0.66150 -2.53529 0.60272 -0.10223 3.03578 2.25169 -0.88567 -2.81824 0.32759 -0.27953 2.86630 3.13896 -0.00386 0.00101 3.14137 -0.00252 2.11082 -2.11557 3.14018 -1.02967 1.02712 -2.12375 -0.00567 2.11530 1.01668 3.13476 -1.02745 2.14541 0.09527 -2.03272 0.10525 -1.94490 2.21029 -1.99862 2.23442 0.10643 -2.20956 0.94150 -0.09932 3.05174 2.02397 -1.10815 3.05245 -0.08245 -1.15902 1.98927 0.91337 -2.22153 0.04787 -3.11810 -3.10412 0.01311 -1.11001 3.06587 0.93555 2.04275 -0.06455 -2.19488 -3.11055 0.02427 0.05362 -3.09474 -1.45519 0.68822 2.70584 1.65931 -2.48046 -0.46285 0.09743 -3.05152 -2.06247 1.07176 2.22383 -0.92513 3.13711 -0.00764 0.00320 -3.14155 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 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-3.09494 -1.45368 0.68976 2.70725 1.66099 -2.47877 -0.46128 0.09689 -3.05198 -2.06297 1.07135 2.22339 -0.92548 3.13715 -0.00761 0.00316 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.005478 0.001028 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.875942e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.0938843849 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 -0.0480103493 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.255504 0.000000 4.636136 5.584462 0.000000 3.608903 3.175652 7.397662 0.000000 3.732278 2.996880 8.004106 1.509484 0.000000 2.329256 2.406887 6.662995 1.536647 1.534344 0.000000 4.115573 3.141101 7.103629 1.516416 2.594553 2.641805 0.000000 4.532276 4.604728 8.146238 1.517433 2.623152 2.585466 2.531431 0.000000 4.746157 4.318051 9.238559 2.634095 1.479582 2.601910 3.894297 3.091546 0.000000 1.354281 1.217226 5.508365 2.628277 2.596212 1.473350 3.064652 3.861556 3.810447 0.000000 5.822210 5.123103 10.330117 3.822176 2.525152 3.811899 4.881542 4.307857 1.342843 4.829142 0.000000 1.454541 2.682713 3.592995 4.876987 4.966437 3.686770 5.086465 5.891396 6.043469 2.395752 7.013405 0.000000 6.971506 6.533782 11.567466 5.057616 3.893301 5.020931 6.227979 5.211812 2.479451 6.125423 1.507996 8.201425 0.000000 6.327778 5.122457 10.628464 4.459281 3.096648 4.493962 5.147153 5.259676 2.529370 5.184407 1.506445 7.325626 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0.5379954 0.1124585 0.1085410 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-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 -965.649271598679 -965.649271599 1 9.613157108423e+02 -5.793395954545e+03 2.093383756782e+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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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 6.06D+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= 3.80D+01 1.36D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.78D-01 6.18D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.21D-03 3.26D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.87D-06 1.10D-04. 112 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.85D-09 6.25D-06. 32 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 7.24D-12 1.80D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 9.34D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 867 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.474 31.933 301.706 12.205 2.990 284.043 386.614 35.829 322.827 11.784 4.737 309.317 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108910.700S 2024-10-10T01:58:56.000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24427 -10.20762 -10.19909 -10.18761 -10.18584 -10.18434 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 -10.15645 -10.15536 -1.11463 -1.04803 -1.02840 -0.88515 -0.87231 -0.80706 -0.80250 -0.76088 -0.74681 -0.73355 -0.70996 -0.69094 -0.68713 -0.68063 -0.67350 -0.63091 -0.57802 -0.56609 -0.56161 -0.55255 -0.53593 -0.51209 -0.50168 -0.49225 -0.48022 -0.47430 -0.46693 -0.46351 -0.46174 -0.44909 -0.44336 -0.43026 -0.42755 -0.42602 -0.41651 -0.41473 -0.40733 -0.40112 -0.39760 -0.39292 -0.39010 -0.38462 -0.38188 -0.37947 -0.37732 -0.36904 -0.36408 -0.36237 -0.35694 -0.35218 -0.34186 -0.32814 -0.32022 -0.31921 -0.29481 -0.28210 -0.26963 -0.26484 -0.26133 -0.22752 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1.16830 1.16970 1.18197 1.18717 1.21138 1.22231 1.23987 1.25330 1.26159 1.27943 1.28066 1.30260 1.32237 1.32394 1.33413 1.34081 1.35535 1.36397 1.37529 1.39637 1.40504 1.40891 1.41519 1.42273 1.43370 1.43970 1.44977 1.46021 1.46208 1.46714 1.46802 1.47252 1.47710 1.47753 1.48289 1.49846 1.50220 1.50471 1.51319 1.51917 1.52515 1.52984 1.53276 1.54678 1.55697 1.56644 1.57717 1.58026 1.58586 1.58814 1.59436 1.59843 1.61232 1.62003 1.62146 1.62975 1.63584 1.64325 1.64763 1.65254 1.65655 1.66386 1.67331 1.67826 1.68254 1.69192 1.69581 1.70280 1.70331 1.71667 1.72025 1.72237 1.72874 1.73711 1.74355 1.75020 1.76016 1.76295 1.76780 1.77167 1.78416 1.78652 1.79987 1.81183 1.81716 1.82680 1.83135 1.83308 1.85141 1.85847 1.86034 1.87441 1.88110 1.89089 1.90151 1.90235 1.91091 1.92250 1.92716 1.94237 1.95353 1.96433 1.97382 1.98177 2.00635 2.01089 2.02025 2.02355 2.04335 2.04600 2.05309 2.06449 2.08095 2.08722 2.09447 2.11112 2.11263 2.12068 2.12891 2.14427 2.15051 2.15526 2.17251 2.17820 2.18055 2.18995 2.19689 2.21250 2.22040 2.23536 2.23961 2.25536 2.27916 2.29278 2.30014 2.31158 2.32407 2.34765 2.34983 2.37020 2.38110 2.39374 2.40119 2.42108 2.43228 2.43962 2.44963 2.45863 2.46895 2.47303 2.48399 2.48864 2.50322 2.50978 2.51485 2.52076 2.53068 2.53879 2.54020 2.54923 2.55237 2.55647 2.56082 2.56627 2.57572 2.57884 2.59078 2.59439 2.60763 2.61129 2.61973 2.63371 2.63745 2.64791 2.65722 2.66681 2.67039 2.67414 2.68233 2.69353 2.70836 2.72732 2.73128 2.73563 2.74464 2.75670 2.75983 2.77184 2.77518 2.78199 2.78458 2.79698 2.82393 2.82916 2.84159 2.85595 2.85659 2.87209 2.88256 2.88529 2.89059 2.89552 2.90428 2.92230 2.92657 2.94174 2.94874 2.95366 2.96917 2.98016 2.98150 3.00536 3.01759 3.04907 3.06027 3.07479 3.07866 3.09032 3.11073 3.12446 3.12870 3.14050 3.16597 3.17073 3.17300 3.19475 3.20798 3.22262 3.23321 3.24690 3.26480 3.29745 3.31343 3.34060 3.35555 3.36182 3.37455 3.45129 3.49714 3.53034 3.55222 3.58547 3.62557 3.65802 3.67192 3.68529 3.70004 3.76701 3.76766 3.78586 3.80065 3.80778 3.81574 3.82831 3.83403 3.83967 3.84350 3.85212 3.85530 3.86929 3.88788 3.92792 3.98997 4.04985 4.08073 4.14902 4.19816 4.21115 4.26791 4.28122 4.30327 4.31465 4.40675 4.44949 4.53786 4.57325 4.59724 5.07922 5.09321 5.11751 5.22056 5.29875 5.40438 5.66327 5.73936 5.89631 23.65226 23.69730 23.77741 23.80748 23.83235 23.87019 23.88037 23.89155 23.91269 23.93966 23.95297 23.97513 23.98617 23.99476 23.99769 24.01680 24.20353 24.24816 24.27412 49.93379 50.02263 50.02938 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 0.104937 -0.320395 -0.415054 0.267511 0.540873 -0.096388 -0.585035 -0.584735 -0.180240 -0.452225 0.150012 -0.482738 -0.642914 -0.770463 -0.092739 0.123248 1.118579 -0.216040 -0.582105 -0.887664 0.045097 -0.491800 0.165801 0.184497 0.155888 0.158795 0.159889 0.159485 0.149236 0.161259 0.129702 0.227123 0.147988 0.158493 0.156258 0.161705 0.150832 0.160702 0.235570 0.220494 0.195288 0.175181 0.186725 0.189673 0.185492 0.160495 0.156276 0.157433 -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 0.104937 -0.320395 -0.415054 0.267511 0.706674 0.088108 -0.110463 -0.114756 -0.050539 -0.452225 0.150012 -0.255615 -0.180176 -0.297225 0.363325 0.123248 1.118579 -0.216040 -0.024911 -0.512499 0.205593 -0.178091 0.00000 -1.51268979e+00 -2.10610838e+00 4.06164304e-01 3.81473588e+02 3.19327737e+01 3.01705717e+02 1.22051887e+01 2.99012047e+00 2.84042692e+02 -6.8243 -4.3876 -0.0005 0.0005 0.0007 4.2684 12.4633 21.3240 29.5708 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 11.6977 20.9553 29.4648 35.5520 40.0839 64.3760 77.9895 90.0957 97.3140 107.8371 125.0172 127.8246 136.6963 146.0184 165.6382 172.7298 184.9642 205.6644 220.0896 246.4730 272.6846 291.0470 295.7973 303.1593 333.8489 348.9149 356.8274 373.9721 403.7712 439.3719 445.4196 467.5696 503.8365 517.0871 524.6982 551.2197 553.6411 582.9547 591.3906 634.4823 657.7351 706.6995 738.3305 763.8635 791.2532 834.5376 839.7647 870.9285 877.9151 898.1626 911.4603 926.7069 944.6837 962.1375 969.0279 974.8099 979.7412 989.3865 1008.2810 1012.2002 1028.5793 1036.6233 1039.6614 1048.2439 1062.3690 1062.9460 1077.9106 1089.3472 1097.7700 1099.6598 1113.2780 1130.7862 1164.1829 1174.5224 1187.7863 1209.6401 1212.5407 1237.7386 1260.4216 1274.8007 1316.1354 1318.2720 1321.5294 1337.7581 1348.4694 1365.7791 1376.4012 1397.8284 1408.5939 1410.8642 1413.2997 1416.7468 1421.7175 1428.8952 1439.2938 1454.6010 1458.5888 1459.2950 1462.7568 1470.9633 1476.0515 1476.3794 1480.0360 1483.3432 1486.0075 1495.0582 1501.6113 1676.1924 1691.8120 1708.1316 1716.3093 1718.5251 3000.1119 3008.8026 3016.9746 3017.9290 3021.2514 3021.9548 3042.5126 3046.7324 3046.9485 3064.3701 3069.0119 3069.7755 3070.5849 3074.3295 3088.9438 3107.2912 3113.4664 3116.0288 3120.8884 3122.3200 3122.4854 3132.8960 3136.9081 3163.2784 3171.2850 3207.2078 4.1929 4.5308 3.7457 3.4719 3.9515 4.3348 3.0123 5.1093 3.1579 1.5641 1.0826 1.8427 2.7311 1.9516 2.6592 2.1777 1.3056 1.4629 2.4221 1.3723 3.3766 2.2474 3.4476 2.9767 3.2258 5.0981 3.1354 3.4733 2.5149 2.7959 2.9433 2.4273 3.4415 3.1356 2.2796 2.9874 1.5637 2.8361 3.6167 4.3044 3.9124 4.6425 3.6699 4.1000 4.0245 3.5053 3.4212 2.2793 1.9380 2.7326 2.4866 3.2975 1.3719 1.8142 1.4008 1.8646 1.6037 1.5731 1.6350 1.3820 1.1694 1.9831 2.1711 2.3205 1.6693 2.3058 1.7301 1.8154 1.5739 1.5565 2.0391 1.8743 2.1696 2.5557 1.4258 1.9404 2.1706 1.2881 2.5042 1.6405 1.9754 1.3913 1.8535 1.8421 1.3842 1.3612 1.7585 1.3825 1.3364 1.5579 1.3693 1.2543 1.2336 1.1118 1.1959 1.6631 1.0936 1.0444 1.1210 1.0859 1.0421 1.0454 1.0721 1.0650 1.1004 1.0647 1.2156 8.2177 4.7351 9.9104 6.9875 10.4482 1.0381 1.0416 1.0390 1.0606 1.0388 1.0395 1.0998 1.0999 1.0993 1.0626 1.0927 1.1018 1.0905 1.1016 1.1006 1.0993 1.1027 1.0962 1.0631 1.1002 1.0976 1.0874 1.0877 1.0882 1.0875 1.1155 0.0003 0.0012 0.0019 0.0026 0.0037 0.0106 0.0108 0.0244 0.0176 0.0107 0.0100 0.0177 0.0301 0.0245 0.0430 0.0383 0.0263 0.0365 0.0691 0.0491 0.1479 0.1122 0.1777 0.1612 0.2118 0.3657 0.2352 0.2862 0.2416 0.3180 0.3441 0.3127 0.5147 0.4940 0.3698 0.5348 0.2824 0.5679 0.7453 1.0209 0.9972 1.3661 1.1787 1.4095 1.4845 1.4383 1.4215 1.0186 0.8801 1.2988 1.2171 1.6685 0.7214 0.9895 0.7750 1.0439 0.9070 0.9073 0.9793 0.8342 0.7289 1.2556 1.3827 1.5023 1.1100 1.5350 1.1844 1.2693 1.1175 1.1090 1.4890 1.4120 1.7325 2.0772 1.1851 1.6728 1.8802 1.1627 2.3439 1.5707 2.0160 1.4245 1.9072 1.9423 1.4830 1.4960 1.9628 1.5915 1.5623 1.8271 1.6114 1.4834 1.4691 1.3375 1.4596 2.0733 1.3708 1.3104 1.4132 1.3844 1.3377 1.3426 1.3837 1.3806 1.4317 1.4022 1.6149 13.6034 7.9851 17.0367 12.1273 18.1804 5.5049 5.5555 5.5720 5.6917 5.5865 5.5929 5.9985 6.0157 6.0132 5.8790 6.0638 6.1175 6.0578 6.1343 6.1871 6.2535 6.2979 6.2712 6.1007 6.3195 6.3050 6.2883 6.3063 6.4154 6.4438 6.7607 0.5480 1.7654 1.0345 0.5948 2.0442 3.9817 0.8272 2.3949 5.4560 0.7217 0.9297 0.4839 0.8224 0.4166 5.3014 0.5259 1.8923 0.5377 2.6255 1.7573 1.7232 4.3342 8.3921 1.3454 7.5952 23.3562 1.1278 6.4169 3.7909 2.2968 6.8728 2.3978 14.8205 3.8148 2.0754 25.4280 14.7198 0.6826 5.7585 16.6453 2.3653 7.3843 12.2413 42.0691 9.3154 6.0870 28.9340 10.6159 79.7188 23.1969 2.2681 27.8056 87.2499 15.0346 1.5422 11.1501 35.9124 14.2355 95.7746 29.9115 31.3440 11.3768 62.5737 15.1311 7.7873 2.5228 2.2295 40.9517 15.3244 22.2411 30.7361 349.1179 318.2091 349.8818 36.0632 60.1514 79.4070 43.8462 47.5315 6.8384 81.9644 15.6290 54.9857 5.5084 31.7767 33.8316 30.9893 100.8843 9.6493 72.7791 22.0106 15.3073 4.7216 18.7129 8.1968 69.8888 34.9452 0.3864 3.1787 47.6580 25.8499 10.1705 8.3873 4.2883 8.0256 27.8588 4.6385 629.8746 74.6242 357.6068 133.5046 385.0795 49.6316 81.4414 26.1600 26.6534 78.0303 10.8276 21.4764 9.2274 46.3484 5.6223 1.8692 21.6340 19.1488 72.4102 41.1266 28.7533 4.7768 35.4697 22.3271 15.9641 15.7409 16.4757 21.3447 5.9655 11.1722 18.0246 0.01 -0.09 -0.04 0.00 -0.09 -0.04 -0.07 0.06 -0.01 0.06 -0.09 0.01 0.01 -0.03 -0.01 0.00 -0.10 -0.04 0.11 -0.09 0.05 0.07 -0.12 0.01 -0.03 0.00 -0.03 0.00 -0.10 -0.04 -0.09 0.10 -0.00 0.01 -0.06 -0.03 -0.13 0.12 -0.02 -0.11 0.20 0.05 -0.04 -0.04 -0.04 0.04 -0.02 0.01 0.02 0.03 0.01 -0.03 0.02 -0.01 0.09 -0.03 0.02 0.03 0.08 0.05 0.03 0.13 0.06 0.01 0.12 0.04 0.01 0.01 0.01 -0.02 -0.13 -0.07 0.14 -0.14 0.05 0.11 -0.06 0.05 0.14 -0.06 0.07 0.10 -0.08 0.04 0.03 -0.12 -0.02 0.10 -0.18 0.01 -0.02 -0.06 -0.07 0.03 -0.09 -0.03 -0.11 0.06 -0.06 -0.10 0.17 0.03 -0.20 0.16 -0.06 -0.08 0.26 0.12 -0.07 0.17 0.06 -0.20 0.24 0.01 -0.07 -0.04 -0.06 -0.05 -0.06 -0.06 0.09 -0.04 0.01 0.11 0.01 0.05 0.13 -0.06 0.02 0.08 0.07 0.07 0.01 0.10 0.04 0.04 0.17 0.08 0.00 0.15 0.05 -0.00 0.08 0.02 0.02 0.01 -0.08 -0.00 -0.03 -0.09 -0.03 0.04 0.20 0.05 0.01 -0.06 0.02 -0.02 -0.02 0.03 -0.00 -0.06 0.03 0.00 -0.10 0.09 0.04 -0.05 0.04 -0.02 0.04 0.01 -0.01 -0.08 -0.00 -0.02 0.10 0.03 0.03 -0.07 0.02 -0.01 0.16 -0.07 -0.03 0.12 0.01 0.03 -0.02 0.03 0.03 -0.08 0.00 0.03 0.02 -0.01 0.04 0.08 0.04 0.02 -0.18 -0.01 0.03 0.08 -0.12 -0.06 0.07 -0.19 -0.12 0.02 -0.01 -0.04 -0.03 0.05 0.01 -0.05 0.04 0.02 -0.13 -0.00 -0.02 -0.11 0.03 0.00 -0.09 0.10 0.04 -0.03 0.10 0.05 -0.02 0.11 0.06 -0.08 0.09 -0.01 0.03 0.04 0.06 -0.08 0.07 0.00 0.15 0.03 -0.01 0.21 -0.02 -0.02 0.17 -0.06 -0.01 0.18 -0.08 -0.04 0.07 -0.13 -0.04 0.13 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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=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bioallethrin_S CONF224 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.0938843849 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 -0.0480103493 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255504 0.000000 4.636136 5.584462 0.000000 3.608903 3.175652 7.397662 0.000000 3.732278 2.996880 8.004106 1.509484 0.000000 2.329256 2.406887 6.662995 1.536647 1.534344 0.000000 4.115573 3.141101 7.103629 1.516416 2.594553 2.641805 0.000000 4.532276 4.604728 8.146238 1.517433 2.623152 2.585466 2.531431 0.000000 4.746157 4.318051 9.238559 2.634095 1.479582 2.601910 3.894297 3.091546 0.000000 1.354281 1.217226 5.508365 2.628277 2.596212 1.473350 3.064652 3.861556 3.810447 0.000000 5.822210 5.123103 10.330117 3.822176 2.525152 3.811899 4.881542 4.307857 1.342843 4.829142 0.000000 1.454541 2.682713 3.592995 4.876987 4.966437 3.686770 5.086465 5.891396 6.043469 2.395752 7.013405 0.000000 6.971506 6.533782 11.567466 5.057616 3.893301 5.020931 6.227979 5.211812 2.479451 6.125423 1.507996 8.201425 0.000000 6.327778 5.122457 10.628464 4.459281 3.096648 4.493962 5.147153 5.259676 2.529370 5.184407 1.506445 7.325626 2.530663 0.000000 2.492675 3.154172 2.438956 5.257137 5.675062 4.426225 5.057850 6.241330 6.937680 3.141720 7.965569 1.530255 9.251261 8.199046 0.000000 2.387590 4.136284 3.480310 5.976047 6.071060 4.687845 6.364548 6.768755 6.958654 3.641170 7.948983 1.511102 8.978839 8.412914 2.419166 0.000000 3.396871 5.013225 2.405960 6.822853 7.124700 5.694390 7.018193 7.543185 8.108574 4.618816 9.156293 2.369518 10.223478 9.607211 2.430826 1.349412 0.000000 3.495703 4.623580 1.224198 6.526458 7.003242 5.638340 6.406421 7.331227 8.180270 4.457136 9.250749 2.404781 10.456432 9.580461 1.518634 2.307324 1.472248 0.000000 2.951740 4.809989 4.889714 6.372552 6.229790 4.928662 7.056665 7.057805 6.828970 4.154239 7.728470 2.598571 8.562220 8.306497 3.834597 1.486390 2.550152 3.762475 0.000000 4.756240 6.496785 3.001592 8.150867 8.476964 7.011460 8.407138 8.732878 9.369654 6.039126 10.427898 3.833309 11.402688 10.956436 3.861393 2.562111 1.496990 2.597909 3.193047 0.000000 5.219429 7.208509 3.787501 8.312761 8.785503 7.263943 8.676735 8.636050 9.581454 6.544608 10.724192 4.657994 11.598159 11.431428 4.692808 3.390051 2.537075 3.499310 3.765246 1.511493 0.000000 4.767370 6.871978 4.163521 7.487430 8.075293 6.545206 7.935658 7.630426 8.814700 6.052029 10.020137 4.570994 10.847188 10.845036 4.657483 3.497092 2.954533 3.751152 3.825257 2.541464 1.331539 0.000000 3.985098 2.616662 8.031955 2.177212 1.083794 2.188878 2.674621 3.508008 2.184175 2.685487 2.764438 4.994878 4.261471 2.763442 5.630902 6.249577 7.290463 7.057331 6.510879 8.710302 9.185755 8.596374 0.000000 2.434069 3.282068 6.839017 2.222609 2.245001 1.083123 3.515702 2.680530 2.778922 2.155979 4.040680 3.882464 4.997957 4.992618 4.776783 4.559558 5.599690 5.777519 4.557793 6.776775 6.857518 6.045234 3.093954 0.000000 4.077974 3.488716 6.454518 2.161341 3.470915 3.084824 1.095392 2.801843 4.760433 3.311699 5.852185 4.942706 7.152407 6.207751 4.657820 6.137015 6.605069 5.881417 6.974514 7.934167 8.119173 7.350251 3.653347 3.803654 0.000000 3.980342 2.465971 6.836936 2.180703 2.731388 2.832677 1.089975 3.488533 4.151715 2.803714 4.984791 4.733368 6.436620 4.971498 4.679925 6.140360 6.810044 6.131192 6.899096 8.262765 8.719744 8.127297 2.394783 3.862113 1.770471 0.000000 5.194809 4.101755 8.091061 2.145099 3.091266 3.525722 1.095023 2.756915 4.163524 4.105175 4.991530 6.175117 6.271028 5.177547 6.106074 7.458895 8.102208 7.450687 8.126104 9.483140 9.716512 8.932892 3.120095 4.344046 1.769496 1.768781 0.000000 5.540925 5.321947 9.075977 2.154927 3.076504 3.471301 2.817922 1.095256 3.342837 4.737588 4.344057 6.872757 5.159379 5.218921 7.160284 7.820394 8.588981 8.303933 8.120932 9.800004 9.707498 8.690019 3.833394 3.673893 3.211445 3.802740 2.597595 0.000000 4.621777 5.026159 8.509358 2.186467 2.815635 2.711963 3.490738 1.091075 2.833781 4.119616 4.063045 6.056321 4.729673 5.254038 6.618866 6.755612 7.617719 7.614833 6.819701 8.720687 8.538361 7.493496 3.856286 2.402518 3.784103 4.342487 3.784121 1.769030 0.000000 4.569088 4.903201 7.655717 2.153835 3.504339 3.077077 2.744460 1.094717 4.129606 4.119357 5.380855 5.843934 6.278651 6.304068 5.992083 6.635668 7.239481 6.950591 7.056137 8.357677 8.148487 7.085555 4.318590 3.091659 2.566281 3.766501 3.042891 1.769891 1.766337 0.000000 4.873919 4.918393 9.370545 2.890957 2.182991 2.810202 4.331207 2.855481 1.087065 4.175319 2.080959 6.263095 2.635624 3.488702 7.192561 6.997525 8.126980 8.309782 6.756129 9.286664 9.334599 8.470906 3.113279 2.581629 5.036715 4.783358 4.624943 3.190322 2.236236 3.836056 0.000000 2.070591 2.486247 4.250809 5.193842 5.002047 3.958984 5.378174 6.375182 6.044546 2.572140 6.845811 1.092696 8.056858 6.970533 2.192403 2.154293 3.078861 3.129060 2.917747 4.471545 5.478902 5.529681 4.836407 4.285976 5.415485 4.841716 6.428041 7.293954 6.541720 6.482726 6.409951 0.000000 6.916994 6.812873 11.516397 5.056815 4.089751 4.991879 6.371497 4.939815 2.611464 6.219571 2.171216 8.224231 1.092794 3.483519 9.293495 8.872219 10.093902 10.405818 8.383075 11.192750 11.252044 10.425049 4.695741 4.752153 7.191414 6.726877 6.459123 4.942578 4.268129 5.947470 2.296953 8.204528 0.000000 7.876402 7.271284 12.419388 5.600991 4.538859 5.807004 6.639699 5.663925 3.205486 6.943024 2.156443 9.115074 1.097025 2.794265 10.084599 9.963283 11.184916 11.339225 9.609476 12.395589 12.583173 11.800046 4.823708 5.867227 7.600438 6.876395 6.504661 5.401084 5.273989 6.743099 3.406530 8.967378 1.774281 0.000000 7.296096 6.876076 11.908769 5.837664 4.538501 5.572248 7.005578 6.125519 3.206705 6.518457 2.156114 8.427829 1.097074 2.792738 9.585829 9.133834 10.428849 10.758248 8.592554 11.571753 11.836596 11.171626 4.785211 5.519515 7.937727 7.096386 7.132795 6.169128 5.608590 7.175791 3.408428 8.176425 1.774356 1.757351 0.000000 7.298356 6.000693 11.529059 5.054332 3.858185 5.346247 5.613134 5.710861 3.242140 6.107164 2.147376 8.315647 2.778934 1.096771 9.104947 9.443576 10.610923 10.517387 9.375942 11.976745 12.426946 11.799410 3.531272 5.862470 6.698230 5.492720 5.431924 5.461439 5.761343 6.769802 4.116161 7.979585 3.784437 2.593009 3.128895 0.000000 5.793628 4.303313 9.875350 4.009429 2.717678 4.076303 4.449280 5.053810 2.720988 4.557184 2.187775 6.690774 3.494169 1.090219 7.441635 7.895891 9.028295 8.874790 7.959880 10.431775 10.987010 10.452810 2.047020 4.775728 5.515179 4.106316 4.527313 5.071981 5.241038 6.021502 3.796742 6.303026 4.339148 3.801997 3.803882 1.768196 0.000000 6.660642 5.507173 10.968566 5.308618 3.851712 5.083536 6.033824 6.163222 3.240398 5.612221 2.148224 7.548485 2.784633 1.096803 8.540871 8.556972 9.803258 9.880030 8.324806 11.114737 11.663342 11.163999 3.471731 5.508633 7.070618 5.757665 6.163146 6.216960 6.064442 7.194566 4.115460 7.071860 3.788206 3.139170 2.597550 1.756485 1.769233 0.000000 2.519044 3.128047 2.814313 4.622209 5.300340 4.044067 4.311052 5.489330 6.613327 2.981524 7.727111 2.176711 9.024608 8.039765 1.093107 3.106430 3.115840 2.143763 4.437506 4.465097 5.005951 4.707343 5.349415 4.427434 3.753891 4.089294 5.330954 6.375940 5.963942 5.125431 6.820470 2.966369 9.021640 9.799774 9.477492 8.879226 7.284392 8.513643 0.000000 3.230838 3.163968 2.758743 5.654150 5.983304 4.929988 5.237110 6.788572 7.316137 3.547720 8.238962 2.207543 9.598557 8.276064 1.091116 3.236206 3.219014 2.161116 4.606460 4.583944 5.580244 5.672391 5.742313 5.456441 4.909328 4.661049 6.222916 7.621257 7.264379 6.606422 7.711972 2.386128 9.756288 10.385647 9.906565 9.146133 7.424739 8.589757 1.766226 0.000000 2.688218 4.719145 5.455834 5.746914 5.618138 4.310483 6.609576 6.276855 6.084236 3.842755 7.036054 2.901994 7.783878 7.773568 4.192613 2.124022 3.227698 4.309948 1.095277 3.903753 4.130052 3.835090 6.054561 3.754375 6.565572 6.593544 7.642578 7.342821 5.927696 6.306202 5.886791 3.347748 7.510379 8.833150 7.867673 8.823192 7.522312 7.851089 4.559785 5.059998 0.000000 3.966108 5.877945 5.134517 7.359689 7.264361 5.939050 8.055058 7.941431 7.802270 5.214885 8.701189 3.525147 9.451641 9.328248 4.564615 2.151046 2.732898 4.149474 1.090433 2.817325 3.261253 3.533809 7.585285 5.481234 7.906181 7.935000 9.125960 9.020047 7.648537 7.871397 7.649907 3.874702 9.208420 10.514773 9.447890 10.400632 9.019446 9.315194 5.187755 5.350007 1.773482 0.000000 3.249670 4.704729 5.506719 6.561803 6.177607 5.056063 7.257531 7.392418 6.712039 4.219022 7.455304 2.840870 8.277685 7.900025 4.223349 2.131096 3.277917 4.357610 1.095878 3.986123 4.753772 4.910840 6.332928 4.790195 7.320465 6.978864 8.306664 8.410311 7.150585 7.535170 6.755316 2.734701 8.203462 9.333158 8.189564 8.990026 7.566743 7.791063 4.936064 4.799178 1.756877 1.782222 0.000000 5.153404 6.882771 3.923787 8.675663 8.831866 7.414286 9.039247 9.300652 9.623664 6.437932 10.600554 4.208428 11.505670 11.111484 4.527136 2.801033 2.138922 3.420705 2.989165 1.096538 2.129029 3.210404 9.045027 7.131424 8.667650 8.847568 10.129153 10.380000 9.202579 9.022358 9.543257 4.651505 11.305865 12.534724 11.573244 12.165014 10.638576 11.165137 5.253613 5.176666 3.837571 2.352249 3.616548 0.000000 5.506560 7.036577 2.649629 8.838406 9.227221 7.779292 8.934814 9.465725 10.211758 6.715605 11.270436 4.440153 12.310354 11.720749 4.141504 3.376802 2.120594 2.690451 4.185444 1.096080 2.127497 3.255573 9.387794 7.641642 8.395991 8.734995 9.995313 10.508090 9.543962 9.037156 10.183818 5.017033 12.141298 13.283260 12.494796 12.725909 11.127053 11.893012 4.764710 4.688690 4.950158 3.842389 4.878257 1.749524 0.000000 6.298444 8.284363 4.517636 9.376874 9.853244 8.331732 9.745396 9.647769 10.613116 7.628622 11.749942 5.705236 12.579926 12.478928 5.704751 4.390959 3.495743 4.415901 4.632906 2.195449 1.088614 2.090475 10.265930 7.888200 9.162426 9.799444 10.776998 10.716056 9.518648 9.130474 10.329612 6.478231 12.200731 13.575826 12.795268 13.481121 12.052580 12.687821 6.034639 6.539090 5.024942 3.951666 5.570202 2.527537 2.475019 0.000000 5.596149 7.731741 5.073918 8.000774 8.665189 7.154745 8.506024 7.948070 9.315096 6.835390 10.547417 5.562463 11.285530 11.474205 5.638109 4.530482 4.039139 4.765717 4.713613 3.519592 2.106389 1.085273 9.277212 6.559374 7.881186 8.810067 9.450536 8.978299 7.746501 7.333776 8.863345 6.542320 10.773166 12.219405 11.646895 12.399799 11.140696 11.829280 5.566972 6.667186 4.573086 4.352716 5.803713 4.107201 4.140224 2.419864 0.000000 3.777866 5.887395 3.924917 6.403022 7.011421 5.480016 6.864014 6.580888 7.787192 5.024965 9.009769 3.761231 9.882297 9.825469 3.910084 2.918990 2.652340 3.306345 3.375413 2.827896 2.120012 1.085809 7.539923 5.011283 6.307834 7.071958 7.864109 7.645486 6.479754 6.064361 7.473840 4.779098 9.490169 10.815403 10.246996 10.763592 9.420525 10.185238 3.849571 4.977954 3.233013 3.398130 4.452796 3.547066 3.624417 3.074436 1.849362 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:.5406,-.132,-.2171;-.7595,1.1428,-1.5483;4.6663,1.9623,-.5111;-2.5216,1.2595,1.0911;-3.1503,.3413,.0713;-1.6744,.152,.4453;-2.2932,2.7074,.7026;-2.8242,1.0796,2.5672;-4.1271,-.7159,.414;-.6324,.4572,-.5506;-5.2031,-1.0811,-.3015;1.6654,.0806,-1.1144;-6.1096,-2.1863,.1791;-5.6231,-.4638,-1.6099;2.321,1.453,-.9459;2.7321,-.9221,-.7399;3.9196,-.3249,-.5068;3.7722,1.1347,-.6314;2.4076,-2.3713,-.6783;5.2228,-.9639,-.1407;5.3945,-1.2664,1.3303;4.4775,-1.1176,2.2842;-3.2722,.804,-.9012;-1.4338,-.6787,1.0974;-1.4359,3.1221,1.2439;-2.1138,2.8304,-.3654;-3.175,3.2991,.9698;-3.7671,1.5757,2.821;-2.905,.0314,2.859;-2.0325,1.5354,3.1705;-3.94,-1.2468,1.3439;1.3175,-.0908,-2.1359;-5.775,-2.6116,1.1285;-7.135,-1.8189,.3099;-6.1615,-2.9951,-.5602;-6.6388,-.0581,-1.5278;-4.968,.339,-1.9491;-5.6575,-1.2279,-2.396;1.8814,1.9977,-.1063;2.2474,2.0855,-1.8319;1.6653,-2.552,.1066;3.2859,-2.983,-.4705;1.9538,-2.7,-1.6201;5.3585,-1.8952,-.7035;6.0394,-.3031,-.4537;6.3787,-1.6485,1.5958;4.7002,-1.3686,3.3163;3.4807,-.7411,2.0757; 0.5379954 0.1124585 0.1085410 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-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 -965.649271598576 -965.649271599 1 9.613157125476e+02 -5.793395960952e+03 2.093383761484e+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. PT855S 2024-10-10T02:00:45.000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24427 -10.20762 -10.19909 -10.18761 -10.18584 -10.18434 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 -10.15645 -10.15536 -1.11463 -1.04803 -1.02840 -0.88515 -0.87231 -0.80706 -0.80250 -0.76088 -0.74681 -0.73355 -0.70996 -0.69094 -0.68713 -0.68063 -0.67350 -0.63091 -0.57802 -0.56609 -0.56161 -0.55255 -0.53593 -0.51209 -0.50168 -0.49225 -0.48022 -0.47430 -0.46693 -0.46351 -0.46174 -0.44909 -0.44336 -0.43026 -0.42755 -0.42602 -0.41651 -0.41473 -0.40733 -0.40112 -0.39760 -0.39292 -0.39010 -0.38462 -0.38188 -0.37947 -0.37732 -0.36904 -0.36408 -0.36237 -0.35694 -0.35218 -0.34186 -0.32814 -0.32022 -0.31921 -0.29481 -0.28210 -0.26963 -0.26484 -0.26133 -0.22752 -0.06002 -0.01613 0.00058 0.00352 0.01038 0.01395 0.01825 0.02078 0.02364 0.02896 0.03212 0.03740 0.04214 0.04325 0.04516 0.05023 0.05204 0.05381 0.05711 0.06098 0.06322 0.06563 0.06975 0.07467 0.07567 0.08017 0.08105 0.08484 0.08857 0.09021 0.09152 0.09432 0.09934 0.10147 0.10822 0.11167 0.11244 0.11734 0.11986 0.12488 0.12695 0.13132 0.13191 0.13279 0.13645 0.13755 0.13874 0.14139 0.14572 0.14608 0.14969 0.15420 0.15676 0.16168 0.16372 0.16982 0.17149 0.17611 0.17973 0.18057 0.18606 0.18620 0.18698 0.19442 0.19637 0.19852 0.19881 0.20023 0.20306 0.20621 0.20861 0.21134 0.21527 0.21723 0.21768 0.22040 0.22198 0.22415 0.22830 0.23216 0.23480 0.23742 0.23899 0.24210 0.24421 0.24609 0.24969 0.25206 0.25322 0.25629 0.25966 0.26169 0.26575 0.26910 0.27036 0.27326 0.27661 0.27877 0.28224 0.28421 0.28493 0.28806 0.29438 0.29630 0.30090 0.30431 0.30796 0.30931 0.31109 0.31781 0.31941 0.32187 0.32938 0.33000 0.33487 0.33814 0.34446 0.35306 0.35510 0.35762 0.35956 0.36583 0.36848 0.37240 0.37709 0.38205 0.38976 0.39406 0.39987 0.40321 0.40488 0.41243 0.42481 0.42919 0.43549 0.43634 0.44318 0.45093 0.46127 0.46405 0.46695 0.47430 0.48087 0.48358 0.49379 0.50330 0.50730 0.51163 0.52135 0.52861 0.53068 0.53362 0.54589 0.54880 0.55092 0.55860 0.56479 0.56980 0.57370 0.57913 0.58331 0.59101 0.59601 0.60221 0.60959 0.61204 0.61900 0.62407 0.62925 0.63033 0.63441 0.63725 0.64237 0.64863 0.65520 0.65756 0.66005 0.66632 0.66801 0.67065 0.67407 0.67893 0.68148 0.68753 0.69159 0.69401 0.69709 0.70212 0.70282 0.70689 0.71611 0.71946 0.72211 0.72339 0.73098 0.73506 0.73723 0.73923 0.74392 0.74799 0.75084 0.75146 0.75758 0.76329 0.76655 0.77290 0.77722 0.79349 0.79645 0.80562 0.80856 0.81276 0.82121 0.82983 0.83482 0.84017 0.84644 0.85230 0.86235 0.87862 0.88199 0.89252 0.89585 0.91419 0.92515 0.93737 0.94665 0.94797 0.95378 0.96995 0.98590 0.98824 1.00428 1.01070 1.01964 1.03377 1.04303 1.05338 1.07388 1.09084 1.09383 1.09671 1.10294 1.11176 1.13307 1.14139 1.14864 1.15443 1.16189 1.16830 1.16970 1.18197 1.18717 1.21138 1.22231 1.23987 1.25330 1.26159 1.27943 1.28066 1.30260 1.32237 1.32394 1.33413 1.34081 1.35535 1.36397 1.37529 1.39637 1.40504 1.40891 1.41519 1.42273 1.43370 1.43970 1.44977 1.46021 1.46208 1.46714 1.46802 1.47252 1.47710 1.47753 1.48289 1.49846 1.50220 1.50471 1.51319 1.51917 1.52515 1.52984 1.53276 1.54678 1.55697 1.56644 1.57717 1.58026 1.58586 1.58814 1.59436 1.59843 1.61232 1.62003 1.62146 1.62975 1.63584 1.64325 1.64763 1.65254 1.65655 1.66386 1.67331 1.67826 1.68254 1.69192 1.69581 1.70280 1.70331 1.71667 1.72025 1.72237 1.72874 1.73711 1.74355 1.75020 1.76016 1.76295 1.76780 1.77167 1.78416 1.78652 1.79987 1.81183 1.81716 1.82680 1.83135 1.83308 1.85141 1.85847 1.86034 1.87441 1.88110 1.89089 1.90151 1.90235 1.91091 1.92250 1.92716 1.94237 1.95353 1.96433 1.97382 1.98177 2.00635 2.01089 2.02025 2.02355 2.04335 2.04600 2.05309 2.06449 2.08095 2.08722 2.09447 2.11112 2.11263 2.12068 2.12891 2.14427 2.15051 2.15526 2.17251 2.17820 2.18055 2.18995 2.19689 2.21250 2.22040 2.23536 2.23961 2.25536 2.27916 2.29278 2.30014 2.31158 2.32407 2.34765 2.34983 2.37020 2.38110 2.39374 2.40119 2.42108 2.43228 2.43962 2.44963 2.45863 2.46895 2.47303 2.48399 2.48864 2.50322 2.50978 2.51485 2.52076 2.53068 2.53879 2.54020 2.54923 2.55237 2.55647 2.56082 2.56627 2.57572 2.57884 2.59078 2.59439 2.60763 2.61129 2.61973 2.63371 2.63745 2.64791 2.65722 2.66681 2.67039 2.67414 2.68233 2.69353 2.70836 2.72732 2.73128 2.73563 2.74464 2.75670 2.75983 2.77184 2.77518 2.78199 2.78458 2.79698 2.82393 2.82916 2.84159 2.85595 2.85659 2.87209 2.88256 2.88529 2.89059 2.89552 2.90428 2.92230 2.92657 2.94174 2.94874 2.95366 2.96917 2.98016 2.98150 3.00536 3.01759 3.04907 3.06027 3.07479 3.07866 3.09032 3.11073 3.12446 3.12870 3.14050 3.16597 3.17073 3.17300 3.19476 3.20798 3.22262 3.23321 3.24690 3.26480 3.29745 3.31343 3.34060 3.35555 3.36182 3.37455 3.45129 3.49714 3.53034 3.55222 3.58547 3.62557 3.65802 3.67192 3.68529 3.70004 3.76701 3.76766 3.78586 3.80065 3.80778 3.81574 3.82831 3.83403 3.83967 3.84350 3.85212 3.85530 3.86929 3.88788 3.92792 3.98997 4.04985 4.08073 4.14902 4.19816 4.21115 4.26791 4.28122 4.30327 4.31465 4.40675 4.44949 4.53786 4.57325 4.59724 5.07922 5.09321 5.11751 5.22056 5.29875 5.40438 5.66327 5.73936 5.89631 23.65226 23.69730 23.77741 23.80748 23.83235 23.87019 23.88037 23.89155 23.91269 23.93966 23.95298 23.97513 23.98617 23.99476 23.99769 24.01680 24.20353 24.24816 24.27412 49.93379 50.02263 50.02938 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 0.104937 -0.320395 -0.415054 0.267512 0.540874 -0.096388 -0.585035 -0.584735 -0.180241 -0.452225 0.150013 -0.482738 -0.642914 -0.770463 -0.092739 0.123247 1.118580 -0.216039 -0.582105 -0.887664 0.045098 -0.491801 0.165801 0.184497 0.155888 0.158795 0.159889 0.159485 0.149236 0.161259 0.129702 0.227123 0.147988 0.158493 0.156258 0.161705 0.150832 0.160702 0.235570 0.220494 0.195288 0.175181 0.186725 0.189673 0.185491 0.160495 0.156277 0.157433 -0.00000 -3.8449 -5.3532 1.0324 6.6712 -141.2921 -138.0787 -132.5942 -20.4781 -4.5067 5.7257 -3.9704 -0.7570 4.7275 -20.4781 -4.5067 5.7257 -137.1691 -14.4666 -0.3900 -31.8511 -128.7910 -13.1950 5.3943 -7.4387 0.8839 3.1002 -11450.5170 -1765.1066 -1260.3834 -551.1909 122.5525 -86.3500 31.2915 -12.7020 -5.9377 -2333.9945 -2097.2435 -493.1671 32.8042 -13.5973 5.0518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Bioallethrin_SCONF224 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6492716 RMSD=6.306e-09 Dipole=1.5501407,1.816835,-1.0886076 Quadrupole=-2.9702727,-2.3937812,5.3640539,-9.428615,12.6516465,1.1014772 PG=C01 [X(C19H26O3)] 0 -0.4399325722 -0.0090514524 -0.2424726819 0 0.789083655 -1.8866226383 -0.4695006566 0 -4.5956683217 -1.6521969821 0.9919045579 0 2.6607105076 -0.3367138798 1.5748971197 0 3.2548515983 -0.3150866816 0.1874279956 0 1.7981992507 0.1227749145 0.3890519805 0 2.4011260103 -1.6848551539 2.2188301659 0 3.0278024468 0.7413879668 2.5776654012 0 4.2561010409 0.67870712 -0.2587069035 0 0.7116021175 -0.7154194378 -0.1471362635 0 5.3043853342 0.4584565878 -1.0685318308 0 -1.6041547928 -0.7100315792 -0.7610312179 0 6.2417987136 1.5802583074 -1.4384903992 0 5.6618470371 -0.8712122505 -1.6797418813 0 -2.2660090311 -1.6263969986 0.2704265089 0 -2.6435925518 0.3348065163 -1.0946652493 0 -3.826048414 0.0709331178 -0.5004593711 0 -3.6991650987 -1.1293093554 0.3426497211 0 -2.3018324231 1.4698415005 -1.9914652899 0 -5.1059401589 0.8410068425 -0.5996703568 0 -5.2116917513 2.0262138138 0.3323775851 0 -4.2564445276 2.4950893341 1.1327861307 0 3.330376664 -1.2995885345 -0.259407305 0 1.5941158995 1.1860093049 0.3568332326 0 1.5634710623 -1.6224123791 2.9219086013 0 2.1751559378 -2.4608779567 1.4875500221 0 3.2874624033 -1.9956735781 2.7817464236 0 3.9755416122 0.4928188205 3.0671447412 0 3.1317026543 1.727195797 2.1217792897 0 2.2579544593 0.8102259199 3.3529071726 0 4.1142870069 1.6902386046 0.1133188156 0 -1.2983670767 -1.2498599209 -1.6605105771 0 5.9522936553 2.5288389674 -0.9796011984 0 7.2680056385 1.3477761787 -1.1281430184 0 6.2704224255 1.7196100434 -2.5263019699 0 6.6758766982 -1.163972604 -1.3815120886 0 4.984725356 -1.6797653418 -1.4034727999 0 5.6705055153 -0.7955558414 -2.773898235 0 -1.7966332076 -1.516682388 1.2515132618 0 -2.2366980649 -2.6831759822 0.0004376613 0 -1.525009896 2.0875882458 -1.5282511521 0 -3.164251819 2.1020621059 -2.2049451401 0 -1.8852987838 1.0977861789 -2.934345748 0 -5.2558514468 1.1942528187 -1.6268706813 0 -5.9417898712 0.1633964324 -0.390885582 0 -6.1796680122 2.5239718867 0.3139680077 0 -4.4323463901 3.3599063126 1.7644247654 0 -3.2732966805 2.0378890129 1.1908287637 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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4399,-.0091,-.2425;.7891,-1.8866,-.4695;-4.5957,-1.6522,.9919;2.6607,-.3367,1.5749;3.2549,-.3151,.1874;1.7982,.1228,.3891;2.4011,-1.6849,2.2188;3.0278,.7414,2.5777;4.2561,.6787,-.2587;.7116,-.7154,-.1471;5.3044,.4585,-1.0685;-1.6042,-.71,-.761;6.2418,1.5803,-1.4385;5.6618,-.8712,-1.6797;-2.266,-1.6264,.2704;-2.6436,.3348,-1.0947;-3.826,.0709,-.5005;-3.6992,-1.1293,.3427;-2.3018,1.4698,-1.9915;-5.1059,.841,-.5997;-5.2117,2.0262,.3324;-4.2564,2.4951,1.1328;3.3304,-1.2996,-.2594;1.5941,1.186,.3568;1.5635,-1.6224,2.9219;2.1752,-2.4609,1.4875;3.2875,-1.9957,2.7817;3.9755,.4928,3.0671;3.1317,1.7272,2.1218;2.258,.8102,3.3529;4.1143,1.6902,.1133;-1.2984,-1.2499,-1.6605;5.9523,2.5288,-.9796;7.268,1.3478,-1.1281;6.2704,1.7196,-2.5263;6.6759,-1.164,-1.3815;4.9847,-1.6798,-1.4035;5.6705,-.7956,-2.7739;-1.7966,-1.5167,1.2515;-2.2367,-2.6832,.0004;-1.525,2.0876,-1.5283;-3.1643,2.1021,-2.2049;-1.8853,1.0978,-2.9343;-5.2559,1.1943,-1.6269;-5.9418,.1634,-.3909;-6.1797,2.524,.314;-4.4323,3.3599,1.7644;-3.2733,2.0379,1.1908; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Bioallethrin_S CONF224 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.0938843849 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 -0.0480103493 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255504 0.000000 4.636136 5.584462 0.000000 3.608903 3.175652 7.397662 0.000000 3.732278 2.996880 8.004106 1.509484 0.000000 2.329256 2.406887 6.662995 1.536647 1.534344 0.000000 4.115573 3.141101 7.103629 1.516416 2.594553 2.641805 0.000000 4.532276 4.604728 8.146238 1.517433 2.623152 2.585466 2.531431 0.000000 4.746157 4.318051 9.238559 2.634095 1.479582 2.601910 3.894297 3.091546 0.000000 1.354281 1.217226 5.508365 2.628277 2.596212 1.473350 3.064652 3.861556 3.810447 0.000000 5.822210 5.123103 10.330117 3.822176 2.525152 3.811899 4.881542 4.307857 1.342843 4.829142 0.000000 1.454541 2.682713 3.592995 4.876987 4.966437 3.686770 5.086465 5.891396 6.043469 2.395752 7.013405 0.000000 6.971506 6.533782 11.567466 5.057616 3.893301 5.020931 6.227979 5.211812 2.479451 6.125423 1.507996 8.201425 0.000000 6.327778 5.122457 10.628464 4.459281 3.096648 4.493962 5.147153 5.259676 2.529370 5.184407 1.506445 7.325626 2.530663 0.000000 2.492675 3.154172 2.438956 5.257137 5.675062 4.426225 5.057850 6.241330 6.937680 3.141720 7.965569 1.530255 9.251261 8.199046 0.000000 2.387590 4.136284 3.480310 5.976047 6.071060 4.687845 6.364548 6.768755 6.958654 3.641170 7.948983 1.511102 8.978839 8.412914 2.419166 0.000000 3.396871 5.013225 2.405960 6.822853 7.124700 5.694390 7.018193 7.543185 8.108574 4.618816 9.156293 2.369518 10.223478 9.607211 2.430826 1.349412 0.000000 3.495703 4.623580 1.224198 6.526458 7.003242 5.638340 6.406421 7.331227 8.180270 4.457136 9.250749 2.404781 10.456432 9.580461 1.518634 2.307324 1.472248 0.000000 2.951740 4.809989 4.889714 6.372552 6.229790 4.928662 7.056665 7.057805 6.828970 4.154239 7.728470 2.598571 8.562220 8.306497 3.834597 1.486390 2.550152 3.762475 0.000000 4.756240 6.496785 3.001592 8.150867 8.476964 7.011460 8.407138 8.732878 9.369654 6.039126 10.427898 3.833309 11.402688 10.956436 3.861393 2.562111 1.496990 2.597909 3.193047 0.000000 5.219429 7.208509 3.787501 8.312761 8.785503 7.263943 8.676735 8.636050 9.581454 6.544608 10.724192 4.657994 11.598159 11.431428 4.692808 3.390051 2.537075 3.499310 3.765246 1.511493 0.000000 4.767370 6.871978 4.163521 7.487430 8.075293 6.545206 7.935658 7.630426 8.814700 6.052029 10.020137 4.570994 10.847188 10.845036 4.657483 3.497092 2.954533 3.751152 3.825257 2.541464 1.331539 0.000000 3.985098 2.616662 8.031955 2.177212 1.083794 2.188878 2.674621 3.508008 2.184175 2.685487 2.764438 4.994878 4.261471 2.763442 5.630902 6.249577 7.290463 7.057331 6.510879 8.710302 9.185755 8.596374 0.000000 2.434069 3.282068 6.839017 2.222609 2.245001 1.083123 3.515702 2.680530 2.778922 2.155979 4.040680 3.882464 4.997957 4.992618 4.776783 4.559558 5.599690 5.777519 4.557793 6.776775 6.857518 6.045234 3.093954 0.000000 4.077974 3.488716 6.454518 2.161341 3.470915 3.084824 1.095392 2.801843 4.760433 3.311699 5.852185 4.942706 7.152407 6.207751 4.657820 6.137015 6.605069 5.881417 6.974514 7.934167 8.119173 7.350251 3.653347 3.803654 0.000000 3.980342 2.465971 6.836936 2.180703 2.731388 2.832677 1.089975 3.488533 4.151715 2.803714 4.984791 4.733368 6.436620 4.971498 4.679925 6.140360 6.810044 6.131192 6.899096 8.262765 8.719744 8.127297 2.394783 3.862113 1.770471 0.000000 5.194809 4.101755 8.091061 2.145099 3.091266 3.525722 1.095023 2.756915 4.163524 4.105175 4.991530 6.175117 6.271028 5.177547 6.106074 7.458895 8.102208 7.450687 8.126104 9.483140 9.716512 8.932892 3.120095 4.344046 1.769496 1.768781 0.000000 5.540925 5.321947 9.075977 2.154927 3.076504 3.471301 2.817922 1.095256 3.342837 4.737588 4.344057 6.872757 5.159379 5.218921 7.160284 7.820394 8.588981 8.303933 8.120932 9.800004 9.707498 8.690019 3.833394 3.673893 3.211445 3.802740 2.597595 0.000000 4.621777 5.026159 8.509358 2.186467 2.815635 2.711963 3.490738 1.091075 2.833781 4.119616 4.063045 6.056321 4.729673 5.254038 6.618866 6.755612 7.617719 7.614833 6.819701 8.720687 8.538361 7.493496 3.856286 2.402518 3.784103 4.342487 3.784121 1.769030 0.000000 4.569088 4.903201 7.655717 2.153835 3.504339 3.077077 2.744460 1.094717 4.129606 4.119357 5.380855 5.843934 6.278651 6.304068 5.992083 6.635668 7.239481 6.950591 7.056137 8.357677 8.148487 7.085555 4.318590 3.091659 2.566281 3.766501 3.042891 1.769891 1.766337 0.000000 4.873919 4.918393 9.370545 2.890957 2.182991 2.810202 4.331207 2.855481 1.087065 4.175319 2.080959 6.263095 2.635624 3.488702 7.192561 6.997525 8.126980 8.309782 6.756129 9.286664 9.334599 8.470906 3.113279 2.581629 5.036715 4.783358 4.624943 3.190322 2.236236 3.836056 0.000000 2.070591 2.486247 4.250809 5.193842 5.002047 3.958984 5.378174 6.375182 6.044546 2.572140 6.845811 1.092696 8.056858 6.970533 2.192403 2.154293 3.078861 3.129060 2.917747 4.471545 5.478902 5.529681 4.836407 4.285976 5.415485 4.841716 6.428041 7.293954 6.541720 6.482726 6.409951 0.000000 6.916994 6.812873 11.516397 5.056815 4.089751 4.991879 6.371497 4.939815 2.611464 6.219571 2.171216 8.224231 1.092794 3.483519 9.293495 8.872219 10.093902 10.405818 8.383075 11.192750 11.252044 10.425049 4.695741 4.752153 7.191414 6.726877 6.459123 4.942578 4.268129 5.947470 2.296953 8.204528 0.000000 7.876402 7.271284 12.419388 5.600991 4.538859 5.807004 6.639699 5.663925 3.205486 6.943024 2.156443 9.115074 1.097025 2.794265 10.084599 9.963283 11.184916 11.339225 9.609476 12.395589 12.583173 11.800046 4.823708 5.867227 7.600438 6.876395 6.504661 5.401084 5.273989 6.743099 3.406530 8.967378 1.774281 0.000000 7.296096 6.876076 11.908769 5.837664 4.538501 5.572248 7.005578 6.125519 3.206705 6.518457 2.156114 8.427829 1.097074 2.792738 9.585829 9.133834 10.428849 10.758248 8.592554 11.571753 11.836596 11.171626 4.785211 5.519515 7.937727 7.096386 7.132795 6.169128 5.608590 7.175791 3.408428 8.176425 1.774356 1.757351 0.000000 7.298356 6.000693 11.529059 5.054332 3.858185 5.346247 5.613134 5.710861 3.242140 6.107164 2.147376 8.315647 2.778934 1.096771 9.104947 9.443576 10.610923 10.517387 9.375942 11.976745 12.426946 11.799410 3.531272 5.862470 6.698230 5.492720 5.431924 5.461439 5.761343 6.769802 4.116161 7.979585 3.784437 2.593009 3.128895 0.000000 5.793628 4.303313 9.875350 4.009429 2.717678 4.076303 4.449280 5.053810 2.720988 4.557184 2.187775 6.690774 3.494169 1.090219 7.441635 7.895891 9.028295 8.874790 7.959880 10.431775 10.987010 10.452810 2.047020 4.775728 5.515179 4.106316 4.527313 5.071981 5.241038 6.021502 3.796742 6.303026 4.339148 3.801997 3.803882 1.768196 0.000000 6.660642 5.507173 10.968566 5.308618 3.851712 5.083536 6.033824 6.163222 3.240398 5.612221 2.148224 7.548485 2.784633 1.096803 8.540871 8.556972 9.803258 9.880030 8.324806 11.114737 11.663342 11.163999 3.471731 5.508633 7.070618 5.757665 6.163146 6.216960 6.064442 7.194566 4.115460 7.071860 3.788206 3.139170 2.597550 1.756485 1.769233 0.000000 2.519044 3.128047 2.814313 4.622209 5.300340 4.044067 4.311052 5.489330 6.613327 2.981524 7.727111 2.176711 9.024608 8.039765 1.093107 3.106430 3.115840 2.143763 4.437506 4.465097 5.005951 4.707343 5.349415 4.427434 3.753891 4.089294 5.330954 6.375940 5.963942 5.125431 6.820470 2.966369 9.021640 9.799774 9.477492 8.879226 7.284392 8.513643 0.000000 3.230838 3.163968 2.758743 5.654150 5.983304 4.929988 5.237110 6.788572 7.316137 3.547720 8.238962 2.207543 9.598557 8.276064 1.091116 3.236206 3.219014 2.161116 4.606460 4.583944 5.580244 5.672391 5.742313 5.456441 4.909328 4.661049 6.222916 7.621257 7.264379 6.606422 7.711972 2.386128 9.756288 10.385647 9.906565 9.146133 7.424739 8.589757 1.766226 0.000000 2.688218 4.719145 5.455834 5.746914 5.618138 4.310483 6.609576 6.276855 6.084236 3.842755 7.036054 2.901994 7.783878 7.773568 4.192613 2.124022 3.227698 4.309948 1.095277 3.903753 4.130052 3.835090 6.054561 3.754375 6.565572 6.593544 7.642578 7.342821 5.927696 6.306202 5.886791 3.347748 7.510379 8.833150 7.867673 8.823192 7.522312 7.851089 4.559785 5.059998 0.000000 3.966108 5.877945 5.134517 7.359689 7.264361 5.939050 8.055058 7.941431 7.802270 5.214885 8.701189 3.525147 9.451641 9.328248 4.564615 2.151046 2.732898 4.149474 1.090433 2.817325 3.261253 3.533809 7.585285 5.481234 7.906181 7.935000 9.125960 9.020047 7.648537 7.871397 7.649907 3.874702 9.208420 10.514773 9.447890 10.400632 9.019446 9.315194 5.187755 5.350007 1.773482 0.000000 3.249670 4.704729 5.506719 6.561803 6.177607 5.056063 7.257531 7.392418 6.712039 4.219022 7.455304 2.840870 8.277685 7.900025 4.223349 2.131096 3.277917 4.357610 1.095878 3.986123 4.753772 4.910840 6.332928 4.790195 7.320465 6.978864 8.306664 8.410311 7.150585 7.535170 6.755316 2.734701 8.203462 9.333158 8.189564 8.990026 7.566743 7.791063 4.936064 4.799178 1.756877 1.782222 0.000000 5.153404 6.882771 3.923787 8.675663 8.831866 7.414286 9.039247 9.300652 9.623664 6.437932 10.600554 4.208428 11.505670 11.111484 4.527136 2.801033 2.138922 3.420705 2.989165 1.096538 2.129029 3.210404 9.045027 7.131424 8.667650 8.847568 10.129153 10.380000 9.202579 9.022358 9.543257 4.651505 11.305865 12.534724 11.573244 12.165014 10.638576 11.165137 5.253613 5.176666 3.837571 2.352249 3.616548 0.000000 5.506560 7.036577 2.649629 8.838406 9.227221 7.779292 8.934814 9.465725 10.211758 6.715605 11.270436 4.440153 12.310354 11.720749 4.141504 3.376802 2.120594 2.690451 4.185444 1.096080 2.127497 3.255573 9.387794 7.641642 8.395991 8.734995 9.995313 10.508090 9.543962 9.037156 10.183818 5.017033 12.141298 13.283260 12.494796 12.725909 11.127053 11.893012 4.764710 4.688690 4.950158 3.842389 4.878257 1.749524 0.000000 6.298444 8.284363 4.517636 9.376874 9.853244 8.331732 9.745396 9.647769 10.613116 7.628622 11.749942 5.705236 12.579926 12.478928 5.704751 4.390959 3.495743 4.415901 4.632906 2.195449 1.088614 2.090475 10.265930 7.888200 9.162426 9.799444 10.776998 10.716056 9.518648 9.130474 10.329612 6.478231 12.200731 13.575826 12.795268 13.481121 12.052580 12.687821 6.034639 6.539090 5.024942 3.951666 5.570202 2.527537 2.475019 0.000000 5.596149 7.731741 5.073918 8.000774 8.665189 7.154745 8.506024 7.948070 9.315096 6.835390 10.547417 5.562463 11.285530 11.474205 5.638109 4.530482 4.039139 4.765717 4.713613 3.519592 2.106389 1.085273 9.277212 6.559374 7.881186 8.810067 9.450536 8.978299 7.746501 7.333776 8.863345 6.542320 10.773166 12.219405 11.646895 12.399799 11.140696 11.829280 5.566972 6.667186 4.573086 4.352716 5.803713 4.107201 4.140224 2.419864 0.000000 3.777866 5.887395 3.924917 6.403022 7.011421 5.480016 6.864014 6.580888 7.787192 5.024965 9.009769 3.761231 9.882297 9.825469 3.910084 2.918990 2.652340 3.306345 3.375413 2.827896 2.120012 1.085809 7.539923 5.011283 6.307834 7.071958 7.864109 7.645486 6.479754 6.064361 7.473840 4.779098 9.490169 10.815403 10.246996 10.763592 9.420525 10.185238 3.849571 4.977954 3.233013 3.398130 4.452796 3.547066 3.624417 3.074436 1.849362 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:.5406,-.132,-.2171;-.7595,1.1428,-1.5483;4.6663,1.9623,-.5111;-2.5216,1.2595,1.0911;-3.1503,.3413,.0713;-1.6744,.152,.4453;-2.2932,2.7074,.7026;-2.8242,1.0796,2.5672;-4.1271,-.7159,.414;-.6324,.4572,-.5506;-5.2031,-1.0811,-.3015;1.6654,.0806,-1.1144;-6.1096,-2.1863,.1791;-5.6231,-.4638,-1.6099;2.321,1.453,-.9459;2.7321,-.9221,-.7399;3.9196,-.3249,-.5068;3.7722,1.1347,-.6314;2.4076,-2.3713,-.6783;5.2228,-.9639,-.1407;5.3945,-1.2664,1.3303;4.4775,-1.1176,2.2842;-3.2722,.804,-.9012;-1.4338,-.6787,1.0974;-1.4359,3.1221,1.2439;-2.1138,2.8304,-.3654;-3.175,3.2991,.9698;-3.7671,1.5757,2.821;-2.905,.0314,2.859;-2.0325,1.5354,3.1705;-3.94,-1.2468,1.3439;1.3175,-.0908,-2.1359;-5.775,-2.6116,1.1285;-7.135,-1.8189,.3099;-6.1615,-2.9951,-.5602;-6.6388,-.0581,-1.5278;-4.968,.339,-1.9491;-5.6575,-1.2279,-2.396;1.8814,1.9977,-.1063;2.2474,2.0855,-1.8319;1.6653,-2.552,.1066;3.2859,-2.983,-.4705;1.9538,-2.7,-1.6201;5.3585,-1.8952,-.7035;6.0394,-.3031,-.4537;6.3787,-1.6485,1.5958;4.7002,-1.3686,3.3163;3.4807,-.7411,2.0757; 0.5379954 0.1124585 0.1085410 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-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 -965.649271598578 -965.649271599 1 9.613157125475e+02 -5.793395960952e+03 2.093383761484e+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 4.0185 308.54 0.0007 0.000 80 83 0.27415 81 83 0.63320 -965.501595559 2 Singlet-A 4.1729 297.12 0.0182 0.000 82 83 0.70671 3 Singlet-A 4.7661 260.14 0.0051 0.000 79 83 0.19792 80 83 0.61168 81 83 -0.29176 4 Singlet-A 5.0466 245.68 0.2050 0.000 82 84 0.69515 5 Singlet-A 5.3116 233.42 0.3315 0.000 77 83 -0.13791 79 83 0.64758 80 83 -0.19506 6 Singlet-A 5.5006 225.40 0.0248 0.000 78 83 0.68581 7 Singlet-A 5.5836 222.05 0.0222 0.000 82 85 -0.34634 82 86 0.45297 82 87 0.38080 82 89 0.10105 8 Singlet-A 5.7448 215.82 0.0424 0.000 77 83 0.41959 77 84 0.39331 78 84 -0.17236 79 84 -0.27422 81 84 -0.15016 9 Singlet-A 5.7844 214.34 0.0385 0.000 77 83 0.53712 77 84 -0.29256 78 84 0.15101 79 84 0.23078 81 84 0.13016 10 Singlet-A 5.8761 211.00 0.0340 0.000 82 85 0.57017 82 86 0.12588 82 87 0.29628 82 88 -0.20834 82 89 0.10468 PT39037S 2024-10-10T03:22:27.000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24427 -10.20762 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0.11986 0.12488 0.12695 0.13132 0.13191 0.13279 0.13645 0.13755 0.13874 0.14139 0.14572 0.14608 0.14969 0.15420 0.15676 0.16168 0.16372 0.16982 0.17149 0.17611 0.17973 0.18057 0.18606 0.18620 0.18698 0.19442 0.19637 0.19852 0.19881 0.20023 0.20306 0.20621 0.20861 0.21134 0.21527 0.21723 0.21768 0.22040 0.22198 0.22415 0.22830 0.23216 0.23480 0.23742 0.23899 0.24210 0.24421 0.24609 0.24969 0.25206 0.25322 0.25629 0.25966 0.26169 0.26575 0.26910 0.27036 0.27326 0.27661 0.27877 0.28224 0.28421 0.28493 0.28806 0.29438 0.29630 0.30090 0.30431 0.30796 0.30931 0.31109 0.31781 0.31941 0.32187 0.32938 0.33000 0.33487 0.33814 0.34446 0.35306 0.35510 0.35762 0.35956 0.36583 0.36848 0.37240 0.37709 0.38205 0.38976 0.39406 0.39987 0.40321 0.40488 0.41243 0.42481 0.42919 0.43549 0.43634 0.44318 0.45093 0.46127 0.46405 0.46695 0.47430 0.48087 0.48358 0.49379 0.50330 0.50730 0.51163 0.52135 0.52861 0.53068 0.53362 0.54589 0.54880 0.55092 0.55860 0.56479 0.56980 0.57370 0.57913 0.58331 0.59101 0.59601 0.60221 0.60959 0.61204 0.61900 0.62407 0.62925 0.63033 0.63441 0.63725 0.64237 0.64863 0.65520 0.65756 0.66005 0.66632 0.66801 0.67065 0.67407 0.67893 0.68148 0.68753 0.69159 0.69401 0.69709 0.70212 0.70282 0.70689 0.71611 0.71946 0.72211 0.72339 0.73098 0.73506 0.73723 0.73923 0.74392 0.74799 0.75084 0.75146 0.75758 0.76329 0.76655 0.77290 0.77722 0.79349 0.79645 0.80562 0.80856 0.81276 0.82121 0.82983 0.83482 0.84017 0.84644 0.85230 0.86235 0.87862 0.88199 0.89252 0.89585 0.91419 0.92515 0.93737 0.94665 0.94797 0.95378 0.96995 0.98590 0.98824 1.00428 1.01070 1.01964 1.03377 1.04303 1.05338 1.07388 1.09084 1.09383 1.09671 1.10294 1.11176 1.13307 1.14139 1.14864 1.15443 1.16189 1.16830 1.16970 1.18197 1.18717 1.21138 1.22231 1.23987 1.25330 1.26159 1.27943 1.28066 1.30260 1.32237 1.32394 1.33413 1.34081 1.35535 1.36397 1.37529 1.39637 1.40504 1.40891 1.41519 1.42273 1.43370 1.43970 1.44977 1.46021 1.46208 1.46714 1.46802 1.47252 1.47710 1.47753 1.48289 1.49846 1.50220 1.50471 1.51319 1.51917 1.52515 1.52984 1.53276 1.54678 1.55697 1.56644 1.57717 1.58026 1.58586 1.58814 1.59436 1.59843 1.61232 1.62003 1.62146 1.62975 1.63584 1.64325 1.64763 1.65254 1.65655 1.66386 1.67331 1.67826 1.68254 1.69192 1.69581 1.70280 1.70331 1.71667 1.72025 1.72237 1.72874 1.73711 1.74355 1.75020 1.76016 1.76295 1.76780 1.77167 1.78416 1.78652 1.79987 1.81183 1.81716 1.82680 1.83135 1.83308 1.85141 1.85847 1.86034 1.87441 1.88110 1.89089 1.90151 1.90235 1.91091 1.92250 1.92716 1.94237 1.95353 1.96433 1.97382 1.98177 2.00635 2.01089 2.02025 2.02355 2.04335 2.04600 2.05309 2.06449 2.08095 2.08722 2.09447 2.11112 2.11263 2.12068 2.12891 2.14427 2.15051 2.15526 2.17251 2.17820 2.18055 2.18995 2.19689 2.21250 2.22040 2.23536 2.23961 2.25536 2.27916 2.29278 2.30014 2.31158 2.32407 2.34765 2.34983 2.37020 2.38110 2.39374 2.40119 2.42108 2.43228 2.43962 2.44963 2.45863 2.46895 2.47303 2.48399 2.48864 2.50322 2.50978 2.51485 2.52076 2.53068 2.53879 2.54020 2.54923 2.55237 2.55647 2.56082 2.56627 2.57572 2.57884 2.59078 2.59439 2.60763 2.61129 2.61973 2.63371 2.63745 2.64791 2.65722 2.66681 2.67039 2.67414 2.68233 2.69353 2.70836 2.72732 2.73128 2.73563 2.74464 2.75670 2.75983 2.77184 2.77518 2.78199 2.78458 2.79698 2.82393 2.82916 2.84159 2.85595 2.85659 2.87209 2.88256 2.88529 2.89059 2.89552 2.90428 2.92230 2.92657 2.94174 2.94874 2.95366 2.96917 2.98016 2.98150 3.00536 3.01759 3.04907 3.06027 3.07479 3.07866 3.09032 3.11073 3.12446 3.12870 3.14050 3.16597 3.17073 3.17300 3.19476 3.20798 3.22262 3.23321 3.24690 3.26480 3.29745 3.31343 3.34060 3.35555 3.36182 3.37455 3.45129 3.49714 3.53034 3.55222 3.58547 3.62557 3.65802 3.67192 3.68529 3.70004 3.76701 3.76766 3.78586 3.80065 3.80778 3.81574 3.82831 3.83403 3.83967 3.84350 3.85212 3.85530 3.86929 3.88788 3.92792 3.98997 4.04985 4.08073 4.14902 4.19816 4.21115 4.26791 4.28122 4.30327 4.31465 4.40675 4.44949 4.53786 4.57325 4.59724 5.07922 5.09321 5.11751 5.22056 5.29875 5.40438 5.66327 5.73936 5.89631 23.65226 23.69730 23.77741 23.80748 23.83235 23.87019 23.88037 23.89155 23.91269 23.93966 23.95298 23.97513 23.98617 23.99476 23.99769 24.01680 24.20353 24.24816 24.27412 49.93379 50.02263 50.02938 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 0.104937 -0.320395 -0.415054 0.267512 0.540874 -0.096388 -0.585035 -0.584735 -0.180241 -0.452225 0.150013 -0.482738 -0.642914 -0.770463 -0.092739 0.123247 1.118580 -0.216039 -0.582105 -0.887664 0.045098 -0.491801 0.165801 0.184497 0.155888 0.158795 0.159889 0.159485 0.149236 0.161259 0.129702 0.227123 0.147988 0.158493 0.156258 0.161705 0.150832 0.160702 0.235570 0.220494 0.195288 0.175181 0.186725 0.189673 0.185491 0.160495 0.156277 0.157433 -0.00000 -3.8449 -5.3532 1.0324 6.6712 -141.2921 -138.0787 -132.5942 -20.4781 -4.5067 5.7257 -3.9704 -0.7570 4.7275 -20.4781 -4.5067 5.7257 -137.1691 -14.4666 -0.3900 -31.8511 -128.7910 -13.1950 5.3943 -7.4387 0.8839 3.1002 -11450.5170 -1765.1066 -1260.3834 -551.1909 122.5525 -86.3500 31.2915 -12.7020 -5.9377 -2333.9945 -2097.2435 -493.1671 32.8042 -13.5973 5.0518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Bioallethrin_S CONF224 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6492716 RMSD=5.959e-09 PG=C01 [X(C19H26O3)] 0 -0.4399325722 -0.0090514524 -0.2424726819 0 0.789083655 -1.8866226383 -0.4695006566 0 -4.5956683217 -1.6521969821 0.9919045579 0 2.6607105076 -0.3367138798 1.5748971197 0 3.2548515983 -0.3150866816 0.1874279956 0 1.7981992507 0.1227749145 0.3890519805 0 2.4011260103 -1.6848551539 2.2188301659 0 3.0278024468 0.7413879668 2.5776654012 0 4.2561010409 0.67870712 -0.2587069035 0 0.7116021175 -0.7154194378 -0.1471362635 0 5.3043853342 0.4584565878 -1.0685318308 0 -1.6041547928 -0.7100315792 -0.7610312179 0 6.2417987136 1.5802583074 -1.4384903992 0 5.6618470371 -0.8712122505 -1.6797418813 0 -2.2660090311 -1.6263969986 0.2704265089 0 -2.6435925518 0.3348065163 -1.0946652493 0 -3.826048414 0.0709331178 -0.5004593711 0 -3.6991650987 -1.1293093554 0.3426497211 0 -2.3018324231 1.4698415005 -1.9914652899 0 -5.1059401589 0.8410068425 -0.5996703568 0 -5.2116917513 2.0262138138 0.3323775851 0 -4.2564445276 2.4950893341 1.1327861307 0 3.330376664 -1.2995885345 -0.259407305 0 1.5941158995 1.1860093049 0.3568332326 0 1.5634710623 -1.6224123791 2.9219086013 0 2.1751559378 -2.4608779567 1.4875500221 0 3.2874624033 -1.9956735781 2.7817464236 0 3.9755416122 0.4928188205 3.0671447412 0 3.1317026543 1.727195797 2.1217792897 0 2.2579544593 0.8102259199 3.3529071726 0 4.1142870069 1.6902386046 0.1133188156 0 -1.2983670767 -1.2498599209 -1.6605105771 0 5.9522936553 2.5288389674 -0.9796011984 0 7.2680056385 1.3477761787 -1.1281430184 0 6.2704224255 1.7196100434 -2.5263019699 0 6.6758766982 -1.163972604 -1.3815120886 0 4.984725356 -1.6797653418 -1.4034727999 0 5.6705055153 -0.7955558414 -2.773898235 0 -1.7966332076 -1.516682388 1.2515132618 0 -2.2366980649 -2.6831759822 0.0004376613 0 -1.525009896 2.0875882458 -1.5282511521 0 -3.164251819 2.1020621059 -2.2049451401 0 -1.8852987838 1.0977861789 -2.934345748 0 -5.2558514468 1.1942528187 -1.6268706813 0 -5.9417898712 0.1633964324 -0.390885582 0 -6.1796680122 2.5239718867 0.3139680077 0 -4.4323463901 3.3599063126 1.7644247654 0 -3.2732966805 2.0378890129 1.1908287637 Gaussian 16 10-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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4399,-.0091,-.2425;.7891,-1.8866,-.4695;-4.5957,-1.6522,.9919;2.6607,-.3367,1.5749;3.2549,-.3151,.1874;1.7982,.1228,.3891;2.4011,-1.6849,2.2188;3.0278,.7414,2.5777;4.2561,.6787,-.2587;.7116,-.7154,-.1471;5.3044,.4585,-1.0685;-1.6042,-.71,-.761;6.2418,1.5803,-1.4385;5.6618,-.8712,-1.6797;-2.266,-1.6264,.2704;-2.6436,.3348,-1.0947;-3.826,.0709,-.5005;-3.6992,-1.1293,.3427;-2.3018,1.4698,-1.9915;-5.1059,.841,-.5997;-5.2117,2.0262,.3324;-4.2564,2.4951,1.1328;3.3304,-1.2996,-.2594;1.5941,1.186,.3568;1.5635,-1.6224,2.9219;2.1752,-2.4609,1.4875;3.2875,-1.9957,2.7817;3.9755,.4928,3.0671;3.1317,1.7272,2.1218;2.258,.8102,3.3529;4.1143,1.6902,.1133;-1.2984,-1.2499,-1.6605;5.9523,2.5288,-.9796;7.268,1.3478,-1.1281;6.2704,1.7196,-2.5263;6.6759,-1.164,-1.3815;4.9847,-1.6798,-1.4035;5.6705,-.7956,-2.7739;-1.7966,-1.5167,1.2515;-2.2367,-2.6832,.0004;-1.525,2.0876,-1.5283;-3.1643,2.1021,-2.2049;-1.8853,1.0978,-2.9343;-5.2559,1.1943,-1.6269;-5.9418,.1634,-.3909;-6.1797,2.524,.314;-4.4323,3.3599,1.7644;-3.2733,2.0379,1.1908; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bioallethrin_S CONF224 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1224 A 1092 A 1092 1562 1224 82 82 1773.0938843849 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 -0.0480103493 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255504 0.000000 4.636136 5.584462 0.000000 3.608903 3.175652 7.397662 0.000000 3.732278 2.996880 8.004106 1.509484 0.000000 2.329256 2.406887 6.662995 1.536647 1.534344 0.000000 4.115573 3.141101 7.103629 1.516416 2.594553 2.641805 0.000000 4.532276 4.604728 8.146238 1.517433 2.623152 2.585466 2.531431 0.000000 4.746157 4.318051 9.238559 2.634095 1.479582 2.601910 3.894297 3.091546 0.000000 1.354281 1.217226 5.508365 2.628277 2.596212 1.473350 3.064652 3.861556 3.810447 0.000000 5.822210 5.123103 10.330117 3.822176 2.525152 3.811899 4.881542 4.307857 1.342843 4.829142 0.000000 1.454541 2.682713 3.592995 4.876987 4.966437 3.686770 5.086465 5.891396 6.043469 2.395752 7.013405 0.000000 6.971506 6.533782 11.567466 5.057616 3.893301 5.020931 6.227979 5.211812 2.479451 6.125423 1.507996 8.201425 0.000000 6.327778 5.122457 10.628464 4.459281 3.096648 4.493962 5.147153 5.259676 2.529370 5.184407 1.506445 7.325626 2.530663 0.000000 2.492675 3.154172 2.438956 5.257137 5.675062 4.426225 5.057850 6.241330 6.937680 3.141720 7.965569 1.530255 9.251261 8.199046 0.000000 2.387590 4.136284 3.480310 5.976047 6.071060 4.687845 6.364548 6.768755 6.958654 3.641170 7.948983 1.511102 8.978839 8.412914 2.419166 0.000000 3.396871 5.013225 2.405960 6.822853 7.124700 5.694390 7.018193 7.543185 8.108574 4.618816 9.156293 2.369518 10.223478 9.607211 2.430826 1.349412 0.000000 3.495703 4.623580 1.224198 6.526458 7.003242 5.638340 6.406421 7.331227 8.180270 4.457136 9.250749 2.404781 10.456432 9.580461 1.518634 2.307324 1.472248 0.000000 2.951740 4.809989 4.889714 6.372552 6.229790 4.928662 7.056665 7.057805 6.828970 4.154239 7.728470 2.598571 8.562220 8.306497 3.834597 1.486390 2.550152 3.762475 0.000000 4.756240 6.496785 3.001592 8.150867 8.476964 7.011460 8.407138 8.732878 9.369654 6.039126 10.427898 3.833309 11.402688 10.956436 3.861393 2.562111 1.496990 2.597909 3.193047 0.000000 5.219429 7.208509 3.787501 8.312761 8.785503 7.263943 8.676735 8.636050 9.581454 6.544608 10.724192 4.657994 11.598159 11.431428 4.692808 3.390051 2.537075 3.499310 3.765246 1.511493 0.000000 4.767370 6.871978 4.163521 7.487430 8.075293 6.545206 7.935658 7.630426 8.814700 6.052029 10.020137 4.570994 10.847188 10.845036 4.657483 3.497092 2.954533 3.751152 3.825257 2.541464 1.331539 0.000000 3.985098 2.616662 8.031955 2.177212 1.083794 2.188878 2.674621 3.508008 2.184175 2.685487 2.764438 4.994878 4.261471 2.763442 5.630902 6.249577 7.290463 7.057331 6.510879 8.710302 9.185755 8.596374 0.000000 2.434069 3.282068 6.839017 2.222609 2.245001 1.083123 3.515702 2.680530 2.778922 2.155979 4.040680 3.882464 4.997957 4.992618 4.776783 4.559558 5.599690 5.777519 4.557793 6.776775 6.857518 6.045234 3.093954 0.000000 4.077974 3.488716 6.454518 2.161341 3.470915 3.084824 1.095392 2.801843 4.760433 3.311699 5.852185 4.942706 7.152407 6.207751 4.657820 6.137015 6.605069 5.881417 6.974514 7.934167 8.119173 7.350251 3.653347 3.803654 0.000000 3.980342 2.465971 6.836936 2.180703 2.731388 2.832677 1.089975 3.488533 4.151715 2.803714 4.984791 4.733368 6.436620 4.971498 4.679925 6.140360 6.810044 6.131192 6.899096 8.262765 8.719744 8.127297 2.394783 3.862113 1.770471 0.000000 5.194809 4.101755 8.091061 2.145099 3.091266 3.525722 1.095023 2.756915 4.163524 4.105175 4.991530 6.175117 6.271028 5.177547 6.106074 7.458895 8.102208 7.450687 8.126104 9.483140 9.716512 8.932892 3.120095 4.344046 1.769496 1.768781 0.000000 5.540925 5.321947 9.075977 2.154927 3.076504 3.471301 2.817922 1.095256 3.342837 4.737588 4.344057 6.872757 5.159379 5.218921 7.160284 7.820394 8.588981 8.303933 8.120932 9.800004 9.707498 8.690019 3.833394 3.673893 3.211445 3.802740 2.597595 0.000000 4.621777 5.026159 8.509358 2.186467 2.815635 2.711963 3.490738 1.091075 2.833781 4.119616 4.063045 6.056321 4.729673 5.254038 6.618866 6.755612 7.617719 7.614833 6.819701 8.720687 8.538361 7.493496 3.856286 2.402518 3.784103 4.342487 3.784121 1.769030 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10.405818 8.383075 11.192750 11.252044 10.425049 4.695741 4.752153 7.191414 6.726877 6.459123 4.942578 4.268129 5.947470 2.296953 8.204528 0.000000 7.876402 7.271284 12.419388 5.600991 4.538859 5.807004 6.639699 5.663925 3.205486 6.943024 2.156443 9.115074 1.097025 2.794265 10.084599 9.963283 11.184916 11.339225 9.609476 12.395589 12.583173 11.800046 4.823708 5.867227 7.600438 6.876395 6.504661 5.401084 5.273989 6.743099 3.406530 8.967378 1.774281 0.000000 7.296096 6.876076 11.908769 5.837664 4.538501 5.572248 7.005578 6.125519 3.206705 6.518457 2.156114 8.427829 1.097074 2.792738 9.585829 9.133834 10.428849 10.758248 8.592554 11.571753 11.836596 11.171626 4.785211 5.519515 7.937727 7.096386 7.132795 6.169128 5.608590 7.175791 3.408428 8.176425 1.774356 1.757351 0.000000 7.298356 6.000693 11.529059 5.054332 3.858185 5.346247 5.613134 5.710861 3.242140 6.107164 2.147376 8.315647 2.778934 1.096771 9.104947 9.443576 10.610923 10.517387 9.375942 11.976745 12.426946 11.799410 3.531272 5.862470 6.698230 5.492720 5.431924 5.461439 5.761343 6.769802 4.116161 7.979585 3.784437 2.593009 3.128895 0.000000 5.793628 4.303313 9.875350 4.009429 2.717678 4.076303 4.449280 5.053810 2.720988 4.557184 2.187775 6.690774 3.494169 1.090219 7.441635 7.895891 9.028295 8.874790 7.959880 10.431775 10.987010 10.452810 2.047020 4.775728 5.515179 4.106316 4.527313 5.071981 5.241038 6.021502 3.796742 6.303026 4.339148 3.801997 3.803882 1.768196 0.000000 6.660642 5.507173 10.968566 5.308618 3.851712 5.083536 6.033824 6.163222 3.240398 5.612221 2.148224 7.548485 2.784633 1.096803 8.540871 8.556972 9.803258 9.880030 8.324806 11.114737 11.663342 11.163999 3.471731 5.508633 7.070618 5.757665 6.163146 6.216960 6.064442 7.194566 4.115460 7.071860 3.788206 3.139170 2.597550 1.756485 1.769233 0.000000 2.519044 3.128047 2.814313 4.622209 5.300340 4.044067 4.311052 5.489330 6.613327 2.981524 7.727111 2.176711 9.024608 8.039765 1.093107 3.106430 3.115840 2.143763 4.437506 4.465097 5.005951 4.707343 5.349415 4.427434 3.753891 4.089294 5.330954 6.375940 5.963942 5.125431 6.820470 2.966369 9.021640 9.799774 9.477492 8.879226 7.284392 8.513643 0.000000 3.230838 3.163968 2.758743 5.654150 5.983304 4.929988 5.237110 6.788572 7.316137 3.547720 8.238962 2.207543 9.598557 8.276064 1.091116 3.236206 3.219014 2.161116 4.606460 4.583944 5.580244 5.672391 5.742313 5.456441 4.909328 4.661049 6.222916 7.621257 7.264379 6.606422 7.711972 2.386128 9.756288 10.385647 9.906565 9.146133 7.424739 8.589757 1.766226 0.000000 2.688218 4.719145 5.455834 5.746914 5.618138 4.310483 6.609576 6.276855 6.084236 3.842755 7.036054 2.901994 7.783878 7.773568 4.192613 2.124022 3.227698 4.309948 1.095277 3.903753 4.130052 3.835090 6.054561 3.754375 6.565572 6.593544 7.642578 7.342821 5.927696 6.306202 5.886791 3.347748 7.510379 8.833150 7.867673 8.823192 7.522312 7.851089 4.559785 5.059998 0.000000 3.966108 5.877945 5.134517 7.359689 7.264361 5.939050 8.055058 7.941431 7.802270 5.214885 8.701189 3.525147 9.451641 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10.547417 5.562463 11.285530 11.474205 5.638109 4.530482 4.039139 4.765717 4.713613 3.519592 2.106389 1.085273 9.277212 6.559374 7.881186 8.810067 9.450536 8.978299 7.746501 7.333776 8.863345 6.542320 10.773166 12.219405 11.646895 12.399799 11.140696 11.829280 5.566972 6.667186 4.573086 4.352716 5.803713 4.107201 4.140224 2.419864 0.000000 3.777866 5.887395 3.924917 6.403022 7.011421 5.480016 6.864014 6.580888 7.787192 5.024965 9.009769 3.761231 9.882297 9.825469 3.910084 2.918990 2.652340 3.306345 3.375413 2.827896 2.120012 1.085809 7.539923 5.011283 6.307834 7.071958 7.864109 7.645486 6.479754 6.064361 7.473840 4.779098 9.490169 10.815403 10.246996 10.763592 9.420525 10.185238 3.849571 4.977954 3.233013 3.398130 4.452796 3.547066 3.624417 3.074436 1.849362 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:.5406,-.132,-.2171;-.7595,1.1428,-1.5483;4.6663,1.9623,-.5111;-2.5216,1.2595,1.0911;-3.1503,.3413,.0713;-1.6744,.152,.4453;-2.2932,2.7074,.7026;-2.8242,1.0796,2.5672;-4.1271,-.7159,.414;-.6324,.4572,-.5506;-5.2031,-1.0811,-.3015;1.6654,.0806,-1.1144;-6.1096,-2.1863,.1791;-5.6231,-.4638,-1.6099;2.321,1.453,-.9459;2.7321,-.9221,-.7399;3.9196,-.3249,-.5068;3.7722,1.1347,-.6314;2.4076,-2.3713,-.6783;5.2228,-.9639,-.1407;5.3945,-1.2664,1.3303;4.4775,-1.1176,2.2842;-3.2722,.804,-.9012;-1.4338,-.6787,1.0974;-1.4359,3.1221,1.2439;-2.1138,2.8304,-.3654;-3.175,3.2991,.9698;-3.7671,1.5757,2.821;-2.905,.0314,2.859;-2.0325,1.5354,3.1705;-3.94,-1.2468,1.3439;1.3175,-.0908,-2.1359;-5.775,-2.6116,1.1285;-7.135,-1.8189,.3099;-6.1615,-2.9951,-.5602;-6.6388,-.0581,-1.5278;-4.968,.339,-1.9491;-5.6575,-1.2279,-2.396;1.8814,1.9977,-.1063;2.2474,2.0855,-1.8319;1.6653,-2.552,.1066;3.2859,-2.983,-.4705;1.9538,-2.7,-1.6201;5.3585,-1.8952,-.7035;6.0394,-.3031,-.4537;6.3787,-1.6485,1.5958;4.7002,-1.3686,3.3163;3.4807,-.7411,2.0757; 0.5379954 0.1124585 0.1085410 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= 1.00D-06 NBF= 1092 NBsUse= 1091 1.00D-06 EigRej= 3.43D-07 NBFU= 1091 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1172 1172 1172 1172 1172 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.656032258811 -965.712072941001 -0.056040682190 -965.712119578162 -0.000046637161 -965.712283803630 -0.000164225467 -965.712305454273 -0.000021650643 -965.712309065348 -0.000003611075 -965.712309206233 -0.000000140885 -965.712309240723 -0.000000034490 -965.712309241284 -0.000000000561 -965.712309241558 -0.000000000274 -965.712309241622 -0.000000000064 -965.712309242 11 9.610664525803e+02 -5.793452875160e+03 2.093626898016e+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. PT32549.200S 2024-10-10T04:30:31.000 -19.17384 -19.11703 -19.11681 -10.30697 -10.26138 -10.24214 -10.20626 -10.19808 -10.18607 -10.18443 -10.18309 -10.17769 -10.17737 -10.17577 -10.17564 -10.16903 -10.16092 -10.15880 -10.15704 -10.15557 -10.15532 -10.15413 -1.11056 -1.04429 -1.02455 -0.88346 -0.87013 -0.80600 -0.80124 -0.75964 -0.74531 -0.73245 -0.70872 -0.69018 -0.68650 -0.67930 -0.67222 -0.62955 -0.57641 -0.56521 -0.56042 -0.55120 -0.53501 -0.51089 -0.50063 -0.49076 -0.47917 -0.47349 -0.46603 -0.46230 -0.46080 -0.44814 -0.44236 -0.42993 -0.42695 -0.42546 -0.41602 -0.41396 -0.40618 -0.40048 -0.39699 -0.39207 -0.38914 -0.38389 -0.38116 -0.37925 -0.37668 -0.36856 -0.36341 -0.36150 -0.35623 -0.35164 -0.34096 -0.32757 -0.31992 -0.31833 -0.29387 -0.28172 -0.26917 -0.26474 -0.26067 -0.22752 -0.05925 -0.01516 -0.00026 0.00254 0.00915 0.01335 0.01699 0.01945 0.02274 0.02805 0.03087 0.03656 0.04093 0.04194 0.04406 0.04882 0.05088 0.05274 0.05602 0.05960 0.06165 0.06404 0.06844 0.07303 0.07412 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0.43900 0.44503 0.44750 0.45129 0.45648 0.45940 0.46081 0.46493 0.46745 0.47165 0.47429 0.47689 0.48189 0.48546 0.49123 0.49684 0.49913 0.50683 0.50864 0.51095 0.51686 0.52479 0.52602 0.52936 0.53143 0.53442 0.54144 0.54236 0.54831 0.54911 0.55589 0.55781 0.56466 0.56576 0.56798 0.57163 0.57223 0.57508 0.58231 0.58427 0.58824 0.59222 0.59589 0.59718 0.59877 0.60439 0.60499 0.60789 0.61322 0.61677 0.61936 0.62311 0.62593 0.62952 0.62960 0.63526 0.63941 0.64231 0.64679 0.65128 0.65363 0.65633 0.65979 0.66267 0.66544 0.66920 0.67298 0.67632 0.67792 0.67941 0.68409 0.69042 0.69289 0.69606 0.70026 0.70514 0.70862 0.71498 0.71608 0.71912 0.72523 0.72987 0.73301 0.73846 0.74328 0.74881 0.75177 0.75501 0.75936 0.76229 0.76544 0.76953 0.77076 0.77404 0.77818 0.78748 0.79376 0.79506 0.80238 0.80480 0.81148 0.81901 0.82043 0.82315 0.83158 0.83996 0.84018 0.84642 0.85074 0.85391 0.85960 0.86120 0.86920 0.87390 0.88326 0.88648 0.89028 0.89981 0.90208 0.90775 0.91007 0.91702 0.92095 0.92266 0.93015 0.93660 0.93982 0.94425 0.95384 0.97038 0.97405 0.98184 0.98270 0.99032 0.99523 1.00047 1.00554 1.00661 1.01242 1.01650 1.02167 1.02889 1.03026 1.03455 1.04044 1.04634 1.04854 1.05276 1.06185 1.06725 1.07348 1.07610 1.08017 1.08383 1.08735 1.09279 1.09736 1.10541 1.11059 1.12052 1.12312 1.12501 1.12648 1.12931 1.13041 1.13557 1.13920 1.14388 1.14552 1.14838 1.15233 1.15705 1.15952 1.16019 1.16688 1.18068 1.18216 1.18302 1.18544 1.18811 1.19636 1.19722 1.20382 1.21242 1.21950 1.22248 1.22375 1.22940 1.23199 1.23637 1.24265 1.24371 1.24949 1.25386 1.26030 1.26532 1.26649 1.27232 1.27535 1.28064 1.28420 1.28928 1.28984 1.29787 1.29858 1.30677 1.30953 1.31565 1.31704 1.32241 1.33086 1.33484 1.34077 1.34395 1.34823 1.35312 1.35788 1.36162 1.36289 1.36901 1.37025 1.37350 1.37486 1.38399 1.39076 1.39102 1.39202 1.39904 1.40407 1.40435 1.41037 1.41788 1.42269 1.42591 1.42932 1.44233 1.44505 1.44740 1.45602 1.45739 1.46443 1.46654 1.47403 1.47547 1.47951 1.48541 1.48743 1.49593 1.50517 1.50733 1.51296 1.52410 1.52633 1.52883 1.53409 1.53796 1.54372 1.54925 1.55069 1.55603 1.56670 1.57161 1.57557 1.57779 1.59024 1.59396 1.59584 1.60324 1.60833 1.61371 1.61978 1.62791 1.63379 1.64190 1.65068 1.65320 1.65765 1.66603 1.66813 1.68057 1.68132 1.69235 1.69314 1.69967 1.71131 1.71760 1.72630 1.73577 1.74100 1.74673 1.75687 1.75912 1.76900 1.77770 1.78413 1.78888 1.79801 1.82227 1.82721 1.83321 1.84555 1.85007 1.85247 1.86208 1.86928 1.87948 1.88726 1.89069 1.89859 1.90355 1.91345 1.92133 1.93391 1.93813 1.94620 1.95241 1.96198 1.97023 1.97738 1.98943 1.99265 1.99712 2.00588 2.01254 2.01462 2.02812 2.03335 2.03560 2.04984 2.05601 2.06388 2.08530 2.09280 2.09754 2.10150 2.11455 2.12756 2.13587 2.14108 2.15212 2.15612 2.16900 2.17767 2.18358 2.19236 2.19428 2.20382 2.21531 2.22150 2.23005 2.23456 2.24044 2.24675 2.26925 2.27388 2.28402 2.28665 2.29436 2.30586 2.32192 2.32800 2.34040 2.34310 2.37128 2.37999 2.38570 2.39210 2.39776 2.41282 2.42816 2.43075 2.44063 2.46403 2.46922 2.48465 2.50417 2.50906 2.52933 2.53545 2.54083 2.55453 2.59180 2.59721 2.60648 2.61398 2.64417 2.65815 2.67620 2.69042 2.70199 2.70674 2.71718 2.75126 2.77207 2.78668 2.79579 2.80245 2.80943 2.81655 2.82460 2.82847 2.83592 2.83950 2.84867 2.86281 2.86977 2.87540 2.88071 2.88571 2.89119 2.89797 2.90610 2.91642 2.91900 2.92073 2.92897 2.93458 2.94861 2.95423 2.96184 2.96274 2.96789 2.97435 2.98000 2.98614 2.98983 2.99144 2.99946 3.00421 3.00793 3.01029 3.01904 3.02386 3.03057 3.03150 3.04376 3.04714 3.04912 3.06181 3.06979 3.07284 3.07750 3.08638 3.09389 3.09879 3.10396 3.11364 3.11820 3.13645 3.14012 3.14711 3.15499 3.16367 3.17243 3.18378 3.19001 3.19525 3.20708 3.20997 3.21506 3.22011 3.22183 3.23091 3.23228 3.24036 3.24914 3.25159 3.25929 3.26358 3.26847 3.27216 3.27780 3.28820 3.29104 3.29642 3.30121 3.30636 3.31297 3.32296 3.32590 3.33798 3.34024 3.34514 3.35044 3.36021 3.36711 3.37512 3.37857 3.38318 3.39128 3.39479 3.40221 3.40629 3.42484 3.42649 3.43330 3.44550 3.45538 3.47479 3.48998 3.49750 3.50876 3.51421 3.52044 3.52434 3.53417 3.54481 3.55512 3.56183 3.56699 3.57513 3.57897 3.58297 3.59343 3.60686 3.62377 3.63003 3.63300 3.64490 3.65496 3.65717 3.66757 3.68052 3.69099 3.69749 3.70121 3.70691 3.71200 3.72097 3.72825 3.73425 3.74922 3.76213 3.76867 3.77594 3.78012 3.80059 3.80472 3.80678 3.82522 3.83635 3.84040 3.86307 3.86651 3.88290 3.89658 3.90316 3.91071 3.92544 3.93121 3.94457 3.94856 3.95426 3.95894 3.96786 3.98816 3.99501 4.00431 4.01395 4.03075 4.04127 4.05360 4.06638 4.07700 4.08368 4.09454 4.12354 4.12569 4.13352 4.13681 4.16208 4.16319 4.17128 4.18819 4.19405 4.21046 4.24056 4.25215 4.26084 4.26275 4.28553 4.29012 4.29592 4.30807 4.31237 4.32390 4.33111 4.33611 4.34512 4.35050 4.35958 4.36086 4.36434 4.36848 4.37205 4.37931 4.38310 4.38728 4.39404 4.40009 4.40523 4.40964 4.41485 4.42288 4.42563 4.43476 4.44748 4.45803 4.45994 4.46602 4.46756 4.47415 4.50106 4.50472 4.50703 4.51766 4.52228 4.52756 4.53563 4.54074 4.54841 4.55165 4.56382 4.56665 4.57766 4.58239 4.59432 4.59701 4.60208 4.62323 4.62924 4.65056 4.65164 4.66166 4.66686 4.67284 4.68195 4.70446 4.70971 4.73013 4.73561 4.75701 4.76402 4.76510 4.77341 4.78804 4.79363 4.79999 4.81255 4.81872 4.83926 4.85160 4.86912 4.89063 4.90551 4.91664 4.95142 4.97840 4.98249 5.00178 5.02881 5.09510 5.10849 5.11139 5.11615 5.12820 5.18746 5.22668 5.24157 5.29070 5.31692 5.33473 5.37086 5.38830 5.40740 5.42136 5.44825 5.47710 5.48679 5.50106 5.53706 5.55008 5.55509 5.56791 5.57307 5.59464 5.61195 5.62193 5.64786 5.68246 5.69183 5.69760 5.71903 5.73152 5.74138 5.75048 5.75932 5.76273 5.76636 5.78112 5.79282 5.79985 5.81749 5.81874 5.82416 5.83175 5.84556 5.85984 5.86245 5.88261 5.89216 5.91187 5.92530 6.00572 6.03944 6.12624 6.12871 6.16456 6.18613 6.30828 6.34982 6.45262 6.59740 6.64069 6.69881 6.95091 7.09567 7.10698 7.13282 7.14100 7.17414 7.18503 7.19358 7.20141 7.22857 7.23188 7.23503 7.26170 7.27569 7.28814 7.29128 7.30165 7.30541 7.30955 7.33718 7.35021 7.36666 7.36986 7.37596 7.39946 7.41354 7.42477 7.44057 7.44975 7.46026 7.47549 7.48613 7.49257 7.50203 7.50485 7.56964 7.57909 7.58873 7.60625 7.62002 7.64775 7.65353 7.67130 7.68363 7.69859 7.71557 7.72199 7.73894 7.76108 7.77944 7.78921 7.79104 7.81396 7.83091 7.83802 7.86019 7.87908 7.92351 7.93127 7.94562 7.96934 7.99552 8.02455 8.03154 8.05242 8.05804 8.06412 8.09203 8.10470 8.11078 8.11381 8.13122 8.14049 8.14198 8.15725 8.16653 8.18842 8.21406 8.23935 8.28194 8.31349 8.33898 8.40592 8.41408 8.44246 8.45599 8.48738 8.60835 8.61873 8.62757 8.65333 8.70443 8.74323 8.76200 8.87169 9.03995 9.32090 14.40575 14.43676 14.45340 14.45944 14.47369 14.49696 14.59856 14.67345 14.69679 14.80693 14.81260 14.98308 15.04508 15.08900 15.24549 24.15499 24.23817 24.26007 24.33730 24.44692 24.45076 24.45282 24.52175 24.53173 24.56787 24.59583 24.66784 24.67529 24.76507 25.11237 25.15975 25.67618 25.72662 25.77154 50.26573 50.42494 50.50180 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 -0.499992 -0.789776 -0.877275 0.303572 0.298179 -0.153965 -0.553452 -0.501165 -0.652217 0.363494 0.441764 0.302928 -0.579293 -0.557339 -0.028323 0.159644 0.604273 0.057594 -0.527192 -0.312208 -0.267449 -0.463032 0.145676 0.134247 0.154003 0.169052 0.147621 0.152324 0.159441 0.150827 0.148011 0.154510 0.139215 0.167375 0.165846 0.164520 0.163553 0.163858 0.215203 0.171953 0.188467 0.153884 0.176772 0.171514 0.160764 0.147206 0.166759 0.198628 -0.00000 -3.7754 -5.3673 1.0544 6.6463 -141.0782 -137.9367 -132.4932 -20.4741 -4.4837 5.7895 -3.9089 -0.7673 4.6761 -20.4741 -4.4837 5.7895 -134.2669 -14.4499 -1.1348 -31.0814 -126.7830 -13.7181 5.7143 -7.2106 0.6076 3.2205 -11439.6113 -1764.8924 -1261.2289 -548.8077 116.2820 -85.3272 31.3262 -13.9652 -5.5884 -2331.8215 -2097.4600 -492.9859 35.5097 -13.3160 5.4746 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 APULGAR 2024-10-10T00:00:00.000 0 Single Point Bioallethrin_S CONF224 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7123092 RMSD=4.529e-09 Dipole=1.5232627,1.8276328,-1.0848783 Quadrupole=-2.9260982,-2.4601058,5.386204,-9.4419815,12.6352495,1.0793361 PG=C01 [X(C19H26O3)] 0 -0.4399325722 -0.0090514524 -0.2424726819 0 0.789083655 -1.8866226383 -0.4695006566 0 -4.5956683217 -1.6521969821 0.9919045579 0 2.6607105076 -0.3367138798 1.5748971197 0 3.2548515983 -0.3150866816 0.1874279956 0 1.7981992507 0.1227749145 0.3890519805 0 2.4011260103 -1.6848551539 2.2188301659 0 3.0278024468 0.7413879668 2.5776654012 0 4.2561010409 0.67870712 -0.2587069035 0 0.7116021175 -0.7154194378 -0.1471362635 0 5.3043853342 0.4584565878 -1.0685318308 0 -1.6041547928 -0.7100315792 -0.7610312179 0 6.2417987136 1.5802583074 -1.4384903992 0 5.6618470371 -0.8712122505 -1.6797418813 0 -2.2660090311 -1.6263969986 0.2704265089 0 -2.6435925518 0.3348065163 -1.0946652493 0 -3.826048414 0.0709331178 -0.5004593711 0 -3.6991650987 -1.1293093554 0.3426497211 0 -2.3018324231 1.4698415005 -1.9914652899 0 -5.1059401589 0.8410068425 -0.5996703568 0 -5.2116917513 2.0262138138 0.3323775851 0 -4.2564445276 2.4950893341 1.1327861307 0 3.330376664 -1.2995885345 -0.259407305 0 1.5941158995 1.1860093049 0.3568332326 0 1.5634710623 -1.6224123791 2.9219086013 0 2.1751559378 -2.4608779567 1.4875500221 0 3.2874624033 -1.9956735781 2.7817464236 0 3.9755416122 0.4928188205 3.0671447412 0 3.1317026543 1.727195797 2.1217792897 0 2.2579544593 0.8102259199 3.3529071726 0 4.1142870069 1.6902386046 0.1133188156 0 -1.2983670767 -1.2498599209 -1.6605105771 0 5.9522936553 2.5288389674 -0.9796011984 0 7.2680056385 1.3477761787 -1.1281430184 0 6.2704224255 1.7196100434 -2.5263019699 0 6.6758766982 -1.163972604 -1.3815120886 0 4.984725356 -1.6797653418 -1.4034727999 0 5.6705055153 -0.7955558414 -2.773898235 0 -1.7966332076 -1.516682388 1.2515132618 0 -2.2366980649 -2.6831759822 0.0004376613 0 -1.525009896 2.0875882458 -1.5282511521 0 -3.164251819 2.1020621059 -2.2049451401 0 -1.8852987838 1.0977861789 -2.934345748 0 -5.2558514468 1.1942528187 -1.6268706813 0 -5.9417898712 0.1633964324 -0.390885582 0 -6.1796680122 2.5239718867 0.3139680077 0 -4.4323463901 3.3599063126 1.7644247654 0 -3.2732966805 2.0378890129 1.1908287637