Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Bioallethrin CONF212 water EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5567,.0498,.2705;.5935,1.8032,1.0403;-4.7359,1.6738,-.779;2.7279,.8946,-1.0524;3.1056,.3025,.269;1.6974,.1112,-.2524;3.2169,.2214,-2.311;2.6389,2.395,-1.18;3.9912,-.8845,.3763;.5637,.7635,.4215;5.3,-.8411,.6388;-1.7566,.5627,.8583;6.0609,.4305,.8521;6.1171,-2.0938,.7303;-2.4384,1.6253,.0045;-2.7405,-.5725,.9335;-3.9147,-.2564,.3659;-3.8328,1.0866,-.2152;-2.3742,-1.8465,1.5958;-5.1334,-1.1043,.2556;-5.1014,-2.0819,-.8843;-4.0835,-2.3015,-1.7073;3.1901,1.0288,1.0727;1.4721,-.8736,-.647;3.2228,-.8651,-2.2314;2.5867,.4894,-3.1608;4.2352,.5424,-2.5398;1.8645,2.687,-1.8919;2.4375,2.896,-.2366;3.5886,2.7808,-1.555;3.5291,-1.8547,.2173;-1.5426,.9263,1.8669;6.5287,.4424,1.8398;5.4445,1.3233,.7609;6.8744,.5133,.1269;6.5959,-2.1805,1.7089;6.9233,-2.0875,-.0077;5.5177,-2.9893,.5674;-1.9424,1.7434,-.962;-2.4699,2.6068,.4774;-1.6803,-2.4161,.9735;-1.8669,-1.661,2.5442;-3.243,-2.4749,1.7826;-6.0178,-.4703,.1478;-5.293,-1.6626,1.1833;-6.0145,-2.6548,-1.0118;-4.1562,-3.0425,-2.4929;-3.1436,-1.7679,-1.631; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500952/Gau-3395650.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500952/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Bioallethrin CONF212 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3369 1.4312 1.2104 1.2158 1.4964 1.5217 1.5087 1.5084 1.5137 1.4849 1.0865 1.4714 1.0846 1.0894 1.0914 1.092 1.0917 1.087 1.0916 1.3356 1.0863 1.4971 1.4984 1.5241 1.5042 1.0933 1.0929 1.0888 1.093 1.0929 1.093 1.0898 1.5109 1.0927 1.09 1.3419 1.4819 1.4656 1.4888 1.0924 1.0914 1.0883 1.5021 1.0935 1.0943 1.3272 1.0855 1.0823 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.7054 118.5728 118.8872 115.3604 121.1003 113.1069 122.0481 114.1048 118.5989 114.3084 115.7502 122.3022 114.6351 120.2005 115.6798 114.1463 112.6984 110.661 110.2357 107.7543 107.6617 107.6408 111.2892 113.3344 109.2257 108.129 107.3699 107.2474 124.9362 116.7216 118.3392 122.4754 110.9404 126.5842 123.6184 121.2776 115.1026 113.2521 107.3644 109.5106 105.1631 111.8743 109.4453 110.83 113.3783 110.3705 108.0075 106.273 107.675 111.0946 110.8662 112.205 106.3722 108.0372 108.0251 104.2231 111.5806 113.4295 109.2028 110.9436 107.4323 111.9281 120.6298 127.4349 109.5535 127.8409 122.5627 125.5026 125.7974 108.6999 110.5276 110.9278 112.0684 106.7639 107.6862 108.6657 114.1672 109.8226 110.3066 108.6522 108.3282 105.1577 126.4872 114.4934 119.0164 120.7823 122.6946 116.5207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 0.7506 -179.2918 81.6915 -162.673 -43.9322 2.7644 150.0771 -141.4153 5.8975 -141.8573 3.4636 0.6224 145.9432 37.2388 157.9682 -83.0722 -31.1586 89.5708 -151.4696 -176.6181 -55.8887 63.0709 -147.1445 -25.0182 94.4817 -76.4196 45.7067 165.2066 66.8283 -171.0454 -51.5455 135.3725 -8.2416 -6.7401 -150.3542 98.6205 -80.7403 170.2195 -9.1413 -48.1968 132.4423 138.5788 -41.4657 -151.0289 28.9265 -6.8949 173.0606 -0.5113 179.931 178.8401 -0.7177 120.9767 -0.679 -121.5664 -59.4407 178.9036 58.0162 -121.4393 120.5022 -0.3802 58.9674 -59.0911 -179.9735 123.3235 5.6037 -115.8975 6.3877 -111.3321 127.1667 -112.3287 129.9514 8.4503 -127.0014 53.9051 -6.1181 174.7883 114.2156 -64.8779 174.94 -4.9383 -65.7143 114.4074 52.5132 -127.3651 3.0519 -179.3066 -177.9305 -0.2889 -73.482 44.7425 166.3957 107.5771 -134.1985 -12.5453 -178.5364 1.3414 3.6734 -176.4488 -81.8472 155.851 40.399 95.5156 -26.7861 -142.2381 4.6635 -175.9733 127.6034 -53.0334 -118.6595 60.7037 179.0851 -0.3396 -0.2522 -179.6769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1783.1372321105 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= 1.44D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.15D-07 NBFU= 639 Berny optimization. local minimum Step number 37 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00107 0.00186 0.00235 0.00507 0.00616 0.00669 0.00707 0.00784 0.00945 0.01011 0.01181 0.01341 0.01456 0.01640 0.01788 0.01846 0.02051 0.02116 0.02270 0.02451 0.02860 0.02955 0.03076 0.03131 0.03160 0.03907 0.04538 0.04616 0.04741 0.04842 0.05229 0.05563 0.05585 0.05629 0.05875 0.05935 0.06096 0.06565 0.06896 0.07077 0.07208 0.07348 0.07430 0.07473 0.07629 0.08341 0.09568 0.09695 0.09920 0.10428 0.12434 0.13531 0.13832 0.15048 0.15557 0.15726 0.15858 0.15944 0.15957 0.15980 0.15994 0.16000 0.16005 0.16015 0.16017 0.16021 0.16054 0.16082 0.16127 0.16248 0.16285 0.16364 0.16411 0.18388 0.18968 0.21743 0.21855 0.22363 0.22755 0.23355 0.23813 0.24619 0.24752 0.24990 0.25112 0.25210 0.26012 0.27008 0.28230 0.29340 0.29530 0.30359 0.31009 0.31446 0.31769 0.32391 0.32540 0.32939 0.33431 0.33748 0.34295 0.34316 0.34350 0.34409 0.34438 0.34469 0.34481 0.34493 0.34514 0.34558 0.34573 0.34630 0.34641 0.34656 0.34694 0.34741 0.34818 0.34836 0.34979 0.35027 0.35202 0.35278 0.35302 0.35377 0.35428 0.35587 0.35708 0.35827 0.36443 0.37554 0.38489 0.54362 0.55537 0.60259 0.62024 0.95782 0.99254 -2.34515740e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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-2.50805 0.09996 -3.05128 2.22916 -0.92208 -2.05667 1.07528 3.13429 -0.00710 0.00277 -3.13861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000774 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.348140e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3546 1.4555 1.2201 1.2291 1.5091 1.5373 1.517 1.516 1.5341 1.4799 1.0837 1.4712 1.0828 1.0907 1.0943 1.0949 1.0949 1.0898 1.0946 1.343 1.087 1.5064 1.5079 1.53 1.5105 1.0922 1.0964 1.09 1.0964 1.0967 1.0966 1.0924 1.5162 1.0928 1.0908 1.3503 1.4853 1.4683 1.4967 1.095 1.0953 1.09 1.5113 1.0957 1.0958 1.332 1.0882 1.0849 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.9912 120.202 118.0638 115.5966 119.816 113.1237 123.4723 113.1743 119.1496 112.5553 116.062 121.5674 114.8039 119.6545 116.9628 114.1536 112.748 109.9369 109.9794 107.9826 108.1855 107.8624 110.5705 112.5124 109.3062 108.3522 107.8482 108.1129 126.8181 115.629 117.5527 122.3539 110.974 126.671 125.1105 120.7334 114.156 113.1877 107.2741 107.9302 105.3771 112.4723 110.4709 110.1352 113.8383 110.057 108.1206 106.3891 108.0029 110.6387 110.6616 112.1506 106.4401 108.3748 108.3692 104.0629 111.0686 113.6079 109.338 110.6328 108.0609 111.6961 120.317 127.9836 109.5577 128.1399 122.2801 124.9917 126.0524 108.9547 109.7246 110.1695 112.205 106.6384 108.5733 109.3614 114.7887 108.9258 110.1246 108.3725 108.3878 105.8534 126.4809 114.2725 119.2444 120.9516 122.1292 116.9192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.2689 -179.914 76.4822 -167.7132 -48.6634 3.1905 152.0563 -142.4246 6.4411 -140.4127 3.9782 0.5213 144.9122 37.4249 157.9688 -83.4076 -31.8682 88.6756 -152.7007 -175.387 -54.8432 63.7805 -150.8366 -29.532 90.586 -80.6105 40.694 160.8121 61.218 -177.4775 -57.3594 134.6413 -10.2344 -6.2881 -151.1638 141.4009 -38.7393 -146.2652 33.5946 -6.6526 173.2072 127.7842 -51.842 -162.6226 17.7512 -16.8179 163.5559 -0.1763 179.9413 179.9663 0.0838 121.7195 0.1076 -121.2934 -58.3912 179.9969 58.5959 -121.1453 121.1287 -0.0127 58.9601 -58.7659 -179.9073 122.651 5.1136 -116.9563 5.7253 -111.8121 126.118 -114.6912 127.7714 5.7015 -126.5058 54.1092 -5.6303 174.9847 116.0929 -63.2921 175.3338 -4.2893 -65.9377 114.4392 52.9585 -126.6646 2.9681 -178.7395 -177.7054 0.587 -64.2921 52.821 174.9222 116.4328 -126.454 -4.3528 -178.6494 0.9686 2.939 -177.4429 -84.4411 153.8654 38.1939 93.6557 -28.0379 -143.7094 5.7377 -174.8168 127.7319 -52.8226 -117.8279 61.6176 179.5802 -0.409 0.1595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0489839227 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5567,.0498,.2705;.5935,1.8032,1.0403;-4.7359,1.6737,-.779;2.7279,.8946,-1.0524;3.1056,.3025,.269;1.6974,.1112,-.2524;3.2169,.2214,-2.311;2.6389,2.395,-1.18;3.9912,-.8846,.3763;.5637,.7635,.4215;5.3,-.8411,.6388;-1.7566,.5627,.8583;6.0609,.4305,.8521;6.1171,-2.0938,.7303;-2.4384,1.6253,.0045;-2.7405,-.5725,.9335;-3.9147,-.2564,.366;-3.8328,1.0866,-.2152;-2.3742,-1.8465,1.5958;-5.1334,-1.1043,.2557;-5.1013,-2.0819,-.8843;-4.0835,-2.3015,-1.7073;3.1901,1.0288,1.0727;1.4721,-.8736,-.647;3.2228,-.8651,-2.2314;2.5867,.4894,-3.1608;4.2352,.5424,-2.5398;1.8645,2.687,-1.8919;2.4375,2.8961,-.2366;3.5886,2.7808,-1.555;3.5291,-1.8547,.2173;-1.5426,.9263,1.8669;6.5287,.4424,1.8398;5.4445,1.3233,.7609;6.8744,.5133,.1269;6.5959,-2.1805,1.7089;6.9233,-2.0876,-.0077;5.5177,-2.9893,.5674;-1.9424,1.7434,-.962;-2.4699,2.6068,.4774;-1.6803,-2.4161,.9735;-1.8669,-1.661,2.5442;-3.243,-2.4749,1.7826;-6.0178,-.4703,.1478;-5.2929,-1.6626,1.1833;-6.0145,-2.6548,-1.0118;-4.1562,-3.0425,-2.4929;-3.1436,-1.768,-1.631; 0.000000 2.233847 0.000000 4.604777 5.632876 0.000000 3.640439 3.124274 7.509371 0.000000 3.671020 3.026154 8.029151 1.496414 0.000000 2.314818 2.398475 6.641259 1.521736 1.513724 0.000000 4.575340 4.540468 8.228206 1.508737 2.583629 2.560993 0.000000 4.220864 3.076303 7.420862 1.508387 2.587529 2.638598 2.517490 0.000000 4.644138 4.382865 9.167441 2.608162 1.484938 2.578434 3.007338 3.873715 0.000000 1.336936 1.210357 5.509559 2.621751 2.587854 1.471361 3.847046 3.087550 3.803419 0.000000 5.935578 5.413425 10.442922 3.533949 2.502072 3.831460 3.764272 4.567446 1.335596 5.005496 0.000000 1.431189 2.663646 3.576483 4.885921 4.904688 3.656210 5.907346 5.180001 5.946800 2.369575 7.198276 0.000000 6.654047 5.640246 10.989878 3.866725 3.015032 4.512429 4.258820 4.438296 2.497876 5.524120 1.497134 7.818643 0.000000 7.024734 6.767080 11.587082 4.857514 3.876175 5.036042 4.798012 5.991323 2.471264 6.253014 1.498417 8.310790 2.527862 0.000000 2.468500 3.208907 2.427900 5.323698 5.705719 4.411717 6.270124 5.270142 6.912112 3.151038 8.146700 1.524117 8.624627 9.357099 0.000000 2.365535 4.095272 3.458280 6.000012 5.948457 4.644248 6.829892 6.496993 6.761947 3.600655 8.050422 1.504160 8.858763 8.989618 2.405146 0.000000 3.373211 5.002045 2.389738 6.889166 7.043121 5.657991 7.632378 7.236654 7.930782 4.593338 9.237244 2.360207 10.010997 10.205152 2.418868 1.341861 0.000000 3.470373 4.656416 1.215808 6.616744 6.999322 5.615711 7.405367 6.672798 8.090155 4.454089 9.373060 2.395290 9.972737 10.488570 1.510921 2.294584 1.465633 0.000000 2.942082 4.736713 4.858990 6.368573 6.033814 4.881265 7.127384 7.129275 6.552169 4.101501 7.798732 2.594201 8.768615 8.538875 3.819713 1.481908 2.532610 3.743067 0.000000 4.720006 6.470505 2.991035 8.216309 8.358269 6.956728 8.835883 8.643820 9.128071 5.997769 10.443798 3.813818 11.314790 11.303928 3.844127 2.543282 1.488806 2.591037 3.155997 0.000000 5.150878 7.157523 3.774896 8.377670 8.623761 7.171629 8.748328 8.946602 9.257275 6.472551 10.585266 4.606337 11.572517 11.334047 4.650259 3.340105 2.510776 3.478011 3.693793 1.502108 0.000000 4.677455 6.802403 4.134005 7.552437 7.897431 6.430929 7.747560 8.217402 8.458716 5.960035 9.781995 4.494516 10.813106 10.489871 4.588712 3.430274 2.917075 3.710594 3.746956 2.527609 1.327213 0.000000 3.954844 2.709850 8.164970 2.178963 1.086536 2.196818 3.478799 2.691613 2.188039 2.718956 2.852442 4.973268 2.940747 4.293606 5.759965 6.144592 7.254595 7.140291 6.285103 8.631293 9.069446 8.469045 0.000000 2.410542 3.283999 6.711592 2.206382 2.211505 1.084637 2.648035 3.511285 2.719071 2.155689 4.038280 3.841046 5.000558 4.996234 4.686231 4.509391 5.515791 5.671935 4.557498 6.670881 6.687749 5.833293 3.086797 0.000000 4.624063 4.973729 8.479208 2.175223 2.762097 2.682668 1.089410 3.474857 2.718639 4.094065 3.543118 6.031601 4.386531 4.319549 6.576535 6.757499 7.619755 7.593204 6.851118 8.721801 8.519797 7.464594 3.808577 2.361257 0.000000 4.674244 4.832066 7.790825 2.151601 3.473828 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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:-.5404,.1746,-.2362;.7527,-1.1189,-1.5582;-4.6351,-1.9752,-.5149;2.4964,-1.2257,1.1;3.1492,-.3368,.0699;1.6738,-.1149,.427;2.7861,-1.0243,2.5754;2.2459,-2.6756,.7349;4.1377,.7121,.4057;.6308,-.4219,-.5642;5.2364,1.0365,-.2951;-1.6668,-.0449,-1.1314;5.6736,.3752,-1.576;6.1538,2.1367,.1757;-2.3033,-1.4269,-.9713;-2.7451,.9399,-.7452;-3.9235,.3235,-.5112;-3.7529,-1.129,-.6419;-2.4438,2.3926,-.6756;-5.2321,.9438,-.1332;-5.405,1.2073,1.3449;-4.4831,1.0422,2.2919;3.276,-.8202,-.8917;1.4445,.73,1.0642;2.886,.0276,2.8459;1.9779,-1.4523,3.1762;3.7146,-1.5368,2.8477;1.3726,-3.0618,1.2705;2.0823,-2.8146,-.3335;3.1121,-3.2773,1.0277;3.939,1.2711,1.3165;-1.3265,.1422,-2.1522;5.7489,1.1188,-2.3781;5.0069,-.4191,-1.9115;6.6761,-.0521,-1.4553;6.236,2.9231,-.5841;7.1683,1.7525,.3357;5.8073,2.5918,1.1064;-1.849,-1.9749,-.1421;-2.232,-2.0471,-1.8658;-1.7098,2.5803,.1151;-1.9879,2.7291,-1.6129;-3.3334,2.9886,-.472;-6.0451,.2881,-.4645;-5.3711,1.8883,-.6713;-6.3911,1.5752,1.6213;-4.7033,1.2665,3.3303;-3.484,.6808,2.0684; 0.5454339 0.1120441 0.1085761 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.71D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.43D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 1.74447835e+00 2.21388288e+00 -1.93906934e-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 -0.001639988 -0.010397223 -0.005260496 0.001278793 0.014094693 0.008688060 -0.013547164 0.010333023 -0.009102163 0.002423269 0.004149237 -0.005276893 0.005249198 -0.000453001 0.006241452 -0.007856431 -0.004874215 0.001060802 0.000894431 -0.002429271 -0.003932053 0.000041846 0.004292266 0.000077459 -0.002168625 -0.001815672 0.000678739 0.009645612 -0.005553249 -0.006041692 0.000990546 -0.000726886 0.000654447 -0.007610284 0.002614095 0.005205285 0.000969667 0.004018720 0.000271977 0.001273375 -0.003172689 -0.000022605 0.001576258 0.005250129 -0.001149246 0.002974578 -0.003366354 0.003753286 -0.003776125 0.002233360 -0.000900346 0.009462115 -0.008398467 0.006682864 -0.000258084 -0.002426461 0.001732470 -0.002713867 -0.000065303 0.002284491 -0.003175441 -0.001381289 -0.000154951 0.003461131 -0.001856778 -0.003152747 -0.000800038 0.000204400 -0.000558865 -0.000931734 0.000896680 0.000818946 -0.000024562 -0.001377857 0.000684994 -0.001588609 0.001066305 -0.001324162 0.001933260 0.000871647 0.000029537 -0.001766334 -0.000000370 -0.001502111 -0.001373879 -0.000590589 0.002057978 0.002152167 0.000083176 -0.001022349 -0.000581933 -0.000626959 -0.000523128 0.002044874 -0.000329390 -0.000710863 0.001002030 -0.000522348 0.002199174 -0.001131855 0.000959517 -0.000266865 0.001723833 -0.000296240 -0.001621379 0.001056283 0.000336694 0.002263713 0.001840466 0.000504947 -0.001554681 -0.001363654 -0.001390891 -0.000303769 0.000741744 -0.000967983 -0.000151520 -0.000732194 0.000774054 0.000429143 0.001697869 0.000013836 -0.001678282 0.001437482 0.001219398 0.001410316 -0.001453206 -0.000816750 -0.000231612 -0.000546349 0.001744623 -0.000782530 0.000235850 -0.000830268 0.001240093 -0.001672673 -0.000960739 -0.000108476 -0.000307812 -0.001092036 -0.001605670 0.000914161 0.001058480 0.000474228 0.014094693 0.003511196 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.639830052008 -965.639831001755 -0.000000949747 -965.639831010422 -0.000000008667 -965.639831012359 -0.000000001937 -965.639831013031 -0.000000000672 -965.639831012963 0.000000000067 -965.639831013056 -0.000000000092 -965.639831012870 0.000000000186 -965.639831013 8 9.613206078378e+02 -5.794890737024e+03 2.094131325733e+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) PT275609.700S 2024-10-10T09:33:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.136376 -0.362443 -0.447094 0.434840 0.346543 0.015378 -0.592763 -0.632368 -0.388479 -0.326673 0.281886 -0.712192 -0.814644 -0.639775 -0.089999 0.197710 1.131942 -0.162235 -0.601050 -0.881664 0.056629 -0.501838 0.181419 0.187399 0.156685 0.162187 0.155273 0.162126 0.162967 0.161262 0.142086 0.236324 0.164114 0.153895 0.163083 0.157950 0.157714 0.150357 0.235641 0.223925 0.203630 0.186213 0.178738 0.185049 0.196981 0.164352 0.158875 0.163669 -0.00000 -19.17643 -19.12179 -19.12164 -10.31334 -10.26714 -10.24442 -10.20862 -10.19878 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17587 -10.16824 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11598 -1.04998 -1.03004 -0.88521 -0.87325 -0.80658 -0.80270 -0.76093 -0.74725 -0.73336 -0.71004 -0.69025 -0.68625 -0.68045 -0.67352 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53583 -0.51308 -0.50262 -0.49466 -0.48081 -0.47452 -0.46694 -0.46550 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42544 -0.41602 -0.41427 -0.40798 -0.40052 -0.39720 -0.39309 -0.39056 -0.38497 -0.38166 -0.37841 -0.37699 -0.36850 -0.36418 -0.36252 -0.35699 -0.35150 -0.34194 -0.32770 -0.32141 -0.31964 -0.29761 -0.28221 -0.27055 -0.26714 -0.26364 -0.22741 -0.06237 -0.01801 0.00079 0.00411 0.01105 0.01400 0.01928 0.02146 0.02418 0.02926 0.03325 0.03779 0.04288 0.04385 0.04574 0.05080 0.05300 0.05452 0.05781 0.06164 0.06377 0.06633 0.07051 0.07567 0.07666 0.08086 0.08223 0.08516 0.08966 0.09122 0.09241 0.09538 0.10027 0.10217 0.10880 0.11203 0.11324 0.11829 0.12062 0.12567 0.12793 0.13191 0.13287 0.13357 0.13752 0.13793 0.13965 0.14160 0.14615 0.14700 0.15022 0.15511 0.15709 0.16194 0.16391 0.17077 0.17266 0.17707 0.18048 0.18125 0.18643 0.18700 0.18741 0.19526 0.19773 0.19889 0.19984 0.20112 0.20391 0.20700 0.20905 0.21212 0.21570 0.21760 0.21858 0.22109 0.22278 0.22518 0.22870 0.23274 0.23532 0.23857 0.23972 0.24262 0.24484 0.24637 0.25087 0.25263 0.25392 0.25688 0.26083 0.26134 0.26653 0.26967 0.27119 0.27350 0.27806 0.27880 0.28251 0.28460 0.28577 0.28857 0.29431 0.29557 0.30070 0.30491 0.30833 0.30910 0.31202 0.31789 0.31946 0.32214 0.32940 0.33022 0.33592 0.33785 0.34431 0.35290 0.35537 0.35775 0.35958 0.36552 0.36766 0.37201 0.37712 0.38257 0.39046 0.39391 0.39897 0.40382 0.40496 0.41286 0.42475 0.42908 0.43526 0.43742 0.44351 0.45201 0.46198 0.46454 0.46564 0.47332 0.48142 0.48333 0.49438 0.50351 0.50773 0.51258 0.52083 0.52881 0.53077 0.53431 0.54586 0.54833 0.55145 0.55900 0.56597 0.57006 0.57457 0.57943 0.58397 0.59109 0.59618 0.60219 0.60948 0.61260 0.62002 0.62487 0.62967 0.63078 0.63485 0.63813 0.64259 0.64859 0.65400 0.65819 0.66036 0.66721 0.66934 0.67079 0.67440 0.67999 0.68214 0.68840 0.69296 0.69398 0.69714 0.70259 0.70364 0.70753 0.71723 0.71991 0.72234 0.72478 0.73241 0.73460 0.73801 0.73894 0.74477 0.74728 0.75208 0.75226 0.75785 0.76491 0.76718 0.77348 0.77801 0.79406 0.79677 0.80561 0.80735 0.81381 0.82167 0.83133 0.83476 0.84045 0.84777 0.85257 0.86376 0.87886 0.88308 0.89137 0.89560 0.91396 0.92472 0.93799 0.94690 0.94706 0.95443 0.97048 0.98666 0.98958 1.00461 1.01085 1.02152 1.03333 1.04417 1.05438 1.07299 1.09095 1.09476 1.09599 1.10225 1.11333 1.13035 1.14244 1.14693 1.15382 1.15880 1.16685 1.17009 1.18078 1.18505 1.20816 1.21909 1.23809 1.25131 1.26187 1.27457 1.28089 1.30236 1.32250 1.32353 1.33109 1.33904 1.35566 1.36357 1.37676 1.39581 1.40572 1.40787 1.41536 1.42385 1.43466 1.43932 1.45026 1.46105 1.46295 1.46803 1.46861 1.47335 1.47723 1.47791 1.48459 1.49811 1.50393 1.50696 1.51429 1.52051 1.52547 1.53092 1.53184 1.54682 1.55817 1.56742 1.57767 1.58125 1.58691 1.58896 1.59534 1.59843 1.61320 1.62074 1.62251 1.63004 1.63651 1.64417 1.64816 1.65408 1.65694 1.66504 1.67450 1.67792 1.68190 1.69275 1.69634 1.70356 1.70442 1.71782 1.72188 1.72330 1.72986 1.73711 1.74386 1.75090 1.76095 1.76455 1.76650 1.77298 1.78376 1.78766 1.80141 1.81135 1.81830 1.82707 1.83118 1.83465 1.85170 1.85911 1.86068 1.87535 1.88227 1.89198 1.90200 1.90265 1.91229 1.92358 1.92804 1.94286 1.95380 1.96507 1.97396 1.98191 2.00647 2.01079 2.02068 2.02450 2.04362 2.04761 2.05379 2.06361 2.08151 2.08830 2.09606 2.11118 2.11402 2.12108 2.13032 2.14447 2.15112 2.15638 2.17246 2.17917 2.18160 2.19080 2.19679 2.21351 2.22229 2.23562 2.24092 2.25610 2.27824 2.29400 2.30195 2.31278 2.32584 2.34895 2.35099 2.37149 2.38103 2.39463 2.40221 2.42284 2.43462 2.44192 2.45178 2.45890 2.47141 2.47475 2.48675 2.49062 2.50521 2.51153 2.51613 2.52297 2.53271 2.54036 2.54185 2.55099 2.55382 2.55806 2.56341 2.56779 2.57661 2.57990 2.59226 2.59622 2.60893 2.61310 2.62126 2.63422 2.63888 2.64759 2.65788 2.66718 2.67220 2.67377 2.68386 2.69424 2.70963 2.72728 2.73149 2.73619 2.74532 2.75706 2.76105 2.77165 2.77524 2.78138 2.78469 2.79864 2.82389 2.82996 2.84289 2.85446 2.85710 2.87175 2.87972 2.88421 2.88934 2.89591 2.90355 2.92255 2.92730 2.94016 2.94815 2.95241 2.97034 2.98088 2.98201 3.00547 3.01638 3.04816 3.06051 3.07595 3.08104 3.09039 3.11205 3.12366 3.12928 3.14052 3.16713 3.17360 3.17475 3.19472 3.20718 3.22215 3.23060 3.24560 3.26413 3.29848 3.31229 3.33757 3.34977 3.36098 3.36844 3.45149 3.49693 3.52925 3.54851 3.58425 3.62148 3.65795 3.66858 3.67906 3.70066 3.76849 3.76932 3.78634 3.80289 3.81038 3.81757 3.83137 3.83607 3.84213 3.84620 3.85477 3.85822 3.87196 3.89038 3.92850 3.99175 4.05067 4.08165 4.14792 4.19640 4.21245 4.26864 4.28202 4.30475 4.31604 4.40731 4.44993 4.53926 4.57337 4.59752 5.07468 5.09014 5.11554 5.21424 5.29308 5.40195 5.65883 5.73302 5.89228 23.65283 23.69778 23.77901 23.80783 23.83221 23.86594 23.87699 23.89269 23.91391 23.94155 23.95302 23.97703 23.98907 23.99686 23.99963 24.01796 24.20064 24.24858 24.27286 49.93236 50.01675 50.02350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.096888 -0.350689 -0.452404 0.280840 0.535962 -0.126720 -0.598968 -0.591444 -0.192137 -0.407194 0.151556 -0.485089 -0.775736 -0.646003 -0.120623 0.153886 1.103521 -0.194093 -0.588224 -0.877463 0.041834 -0.501995 0.168894 0.191720 0.153955 0.163280 0.160490 0.159343 0.155835 0.162749 0.139168 0.234541 0.162798 0.152465 0.164580 0.158511 0.160390 0.150870 0.242428 0.223822 0.197527 0.191397 0.178923 0.185262 0.196596 0.165641 0.160597 0.162515 -0.00000 1.59894856e+00 2.34394284e+00 4.55147746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0641 5.9577 1.1569 7.3041 -141.5898 -138.3418 -132.4373 -22.4480 5.0852 -6.1201 -4.1335 -0.8855 5.0190 -22.4480 5.0852 -6.1201 146.9663 18.8740 -0.1115 33.9041 138.3173 -13.6283 -6.0398 8.2227 1.2593 4.2333 -11463.1585 -1720.1182 -1263.7076 -590.8319 -125.1835 -101.3696 -33.1524 14.2004 3.3659 -2342.0405 -2102.7855 -486.8628 -35.6619 15.8199 4.2767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -965.639831 2.351E-9 2.861E-6 -3.3317744,-2.5629235,5.8946979,13.5371543,-10.7024851,-1.1974632 C01 [X(C19H26O3)] 1.6513717 -2.2677822 0.6228959 -0.000006300 0.000005329 0.000000141 0.000001937 -0.000002877 -0.000004704 0.000001212 0.000001423 -0.000000582 -0.000003548 0.000002587 -0.000001458 0.000005661 -0.000017746 -0.000002773 0.000009550 0.000001795 -0.000002387 -0.000001187 -0.000003018 0.000002090 -0.000000550 -0.000001458 -0.000000585 -0.000002487 0.000005692 0.000002033 -0.000005249 0.000005531 0.000005777 0.000000087 -0.000000983 -0.000000204 0.000007751 -0.000005157 0.000000214 0.000001394 -0.000003264 0.000000539 0.000000375 -0.000002987 -0.000000593 0.000003608 0.000001688 -0.000002793 0.000000070 0.000003848 -0.000000631 0.000001183 -0.000002069 0.000001282 -0.000001114 0.000005341 0.000000752 -0.000001667 0.000003501 0.000002968 -0.000002033 0.000004997 -0.000000810 0.000000750 -0.000000328 0.000001072 -0.000002303 0.000003509 0.000000398 -0.000001900 0.000001901 -0.000003040 -0.000003083 -0.000000569 -0.000000104 -0.000000811 -0.000002700 0.000000074 -0.000000096 -0.000002180 -0.000001266 -0.000000262 -0.000002050 -0.000000074 0.000001053 -0.000001052 -0.000001990 0.000000096 -0.000001785 0.000000600 0.000001709 -0.000002079 -0.000000858 -0.000001038 -0.000002076 -0.000000296 0.000000344 0.000002777 0.000000061 -0.000000262 -0.000001079 -0.000000629 0.000002080 -0.000001108 -0.000000665 0.000000514 -0.000002277 -0.000000966 -0.000000404 -0.000001611 0.000000188 -0.000000487 -0.000002777 -0.000000908 -0.000001774 -0.000002916 0.000000411 0.000001347 0.000001302 -0.000000124 0.000000454 0.000001195 0.000000676 -0.000001429 0.000000020 -0.000000005 0.000001134 0.000001767 0.000000034 -0.000001246 0.000001678 0.000001479 0.000000942 0.000001557 -0.000000586 -0.000000161 0.000003305 0.000003302 -0.000001634 0.000003402 0.000001959 -0.000001441 0.000000734 0.000001638 -0.000000786 0.000001266 0.000001341 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:-.4241,-.0859,.2705;.8001,1.6832,.9516;-4.56,1.8576,-.4936;2.6356,.7061,-1.4554;3.2653,.3566,-.1293;1.8073,-.0391,-.3962;2.981,-.0924,-2.6983;2.3492,2.1661,-1.7463;4.2818,-.706,.0368;.7249,.6276,.3443;5.3598,-.6706,.8369;-1.5852,.4585,.959;5.7405,.4834,1.7271;6.3109,-1.839,.9007;-2.2375,1.6232,.2116;-2.6332,-.6286,.9995;-3.8122,-.2044,.4961;-3.6695,1.1711,.0028;-2.3064,-1.9646,1.5602;-5.0964,-.9648,.3836;-5.2122,-1.8343,-.8471;-4.2598,-2.0585,-1.7509;3.35,1.2052,.5395;1.6145,-1.0807,-.6205;3.1072,-1.1564,-2.4944;2.188,.0169,-3.4443;3.9103,.2839,-3.1384;1.4894,2.2632,-2.4172;2.1454,2.7394,-.8422;3.2156,2.6126,-2.2444;4.1247,-1.6037,-.5557;-1.2785,.7313,1.9711;5.7989,.1519,2.7706;5.0497,1.325,1.677;6.7396,.8489,1.4623;6.3785,-2.227,1.9242;7.3242,-1.5288,.6188;6.0051,-2.6553,.2424;-1.7628,1.7818,-.7598;-2.208,2.5656,.7603;-1.5418,-2.4475,.9428;-1.8789,-1.8589,2.5631;-3.1786,-2.6167,1.606;-5.931,-.2549,.3846;-5.2394,-1.5963,1.2677;-6.1818,-2.3136,-.9666;-4.4393,-2.7077,-2.6014;-3.2752,-1.607,-1.6763; Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Bioallethrin CONF212 water EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4241,-.0859,.2705;.8001,1.6832,.9516;-4.56,1.8576,-.4936;2.6356,.7061,-1.4554;3.2653,.3566,-.1293;1.8073,-.0391,-.3962;2.981,-.0924,-2.6983;2.3492,2.1661,-1.7463;4.2818,-.706,.0368;.7249,.6276,.3443;5.3598,-.6706,.8369;-1.5852,.4585,.959;5.7405,.4834,1.7271;6.3109,-1.839,.9007;-2.2375,1.6232,.2116;-2.6332,-.6286,.9995;-3.8122,-.2044,.4961;-3.6695,1.1711,.0028;-2.3064,-1.9646,1.5602;-5.0964,-.9648,.3836;-5.2122,-1.8343,-.8471;-4.2598,-2.0585,-1.7509;3.35,1.2052,.5395;1.6145,-1.0807,-.6205;3.1072,-1.1564,-2.4944;2.1879,.0169,-3.4443;3.9103,.2839,-3.1384;1.4894,2.2632,-2.4172;2.1454,2.7394,-.8422;3.2156,2.6126,-2.2444;4.1247,-1.6037,-.5557;-1.2785,.7313,1.9711;5.7989,.1519,2.7706;5.0497,1.325,1.677;6.7396,.8489,1.4623;6.3785,-2.227,1.9242;7.3242,-1.5288,.6188;6.0051,-2.6553,.2424;-1.7628,1.7818,-.7598;-2.208,2.5656,.7603;-1.5418,-2.4475,.9428;-1.8789,-1.8589,2.5631;-3.1786,-2.6167,1.606;-5.931,-.2549,.3846;-5.2394,-1.5963,1.2677;-6.1818,-2.3136,-.9666;-4.4393,-2.7077,-2.6014;-3.2752,-1.607,-1.6763; Optimization Bioallethrin CONF212 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3546 1.4555 1.2201 1.2291 1.5091 1.5373 1.517 1.516 1.5341 1.4799 1.0837 1.4712 1.0828 1.0907 1.0943 1.0949 1.0949 1.0898 1.0946 1.343 1.087 1.5064 1.5079 1.53 1.5105 1.0922 1.0964 1.09 1.0964 1.0967 1.0966 1.0924 1.5162 1.0928 1.0908 1.3503 1.4853 1.4683 1.4967 1.095 1.0953 1.09 1.5113 1.0957 1.0958 1.332 1.0882 1.0849 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.9912 120.202 118.0638 115.5966 119.816 113.1237 123.4723 113.1743 119.1496 112.5553 116.062 121.5674 114.8039 119.6545 116.9628 114.1536 112.748 109.9369 109.9794 107.9826 108.1855 107.8624 110.5705 112.5124 109.3062 108.3522 107.8482 108.1129 126.8181 115.629 117.5527 122.3539 110.974 126.671 125.1105 120.7334 114.156 113.1877 107.2741 107.9302 105.3771 112.4723 110.4709 110.1352 113.8383 110.057 108.1206 106.3891 108.0029 110.6387 110.6616 112.1506 106.4401 108.3748 108.3692 104.0629 111.0686 113.6079 109.338 110.6328 108.0609 111.6961 120.317 127.9836 109.5577 128.1399 122.2801 124.9917 126.0524 108.9547 109.7246 110.1695 112.205 106.6384 108.5733 109.3614 114.7887 108.9258 110.1246 108.3725 108.3878 105.8534 126.4809 114.2725 119.2444 120.9516 122.1292 116.9192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.2689 -179.914 76.4822 -167.7132 -48.6634 3.1905 152.0563 -142.4246 6.4411 -140.4127 3.9782 0.5213 144.9122 37.4249 157.9688 -83.4076 -31.8682 88.6756 -152.7007 -175.387 -54.8432 63.7805 -150.8366 -29.532 90.586 -80.6105 40.694 160.8121 61.218 -177.4775 -57.3594 134.6413 -10.2344 -6.2881 -151.1638 141.4009 -38.7393 -146.2652 33.5946 -6.6526 173.2072 127.7842 -51.842 -162.6226 17.7512 -16.8179 163.5559 -0.1763 179.9413 179.9663 0.0838 121.7195 0.1076 -121.2934 -58.3912 179.9969 58.5959 -121.1453 121.1287 -0.0127 58.9601 -58.7659 -179.9073 122.651 5.1136 -116.9563 5.7253 -111.8121 126.118 -114.6912 127.7714 5.7015 -126.5058 54.1092 -5.6303 174.9847 116.0929 -63.2921 175.3338 -4.2893 -65.9377 114.4392 52.9585 -126.6646 2.9681 -178.7395 -177.7054 0.587 -64.2921 52.821 174.9222 116.4328 -126.454 -4.3528 -178.6494 0.9686 2.939 -177.4429 -84.4411 153.8654 38.1939 93.6557 -28.0379 -143.7094 5.7377 -174.8168 127.7319 -52.8226 -117.8279 61.6176 179.5802 -0.409 0.1595 -179.8297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00073 0.00112 0.00124 0.00166 0.00173 0.00211 0.00229 0.00265 0.00377 0.00595 0.00790 0.01257 0.01402 0.01473 0.01781 0.01857 0.01903 0.01963 0.02097 0.02236 0.02392 0.02412 0.02669 0.02963 0.03172 0.03426 0.03705 0.03882 0.03972 0.04361 0.04420 0.04507 0.04549 0.04582 0.04643 0.04833 0.05224 0.05260 0.05416 0.05531 0.05546 0.05753 0.05842 0.05869 0.06274 0.06392 0.06661 0.06769 0.08476 0.08843 0.09427 0.10274 0.11121 0.11883 0.11945 0.12031 0.12101 0.12166 0.12222 0.12396 0.12847 0.13203 0.13505 0.13614 0.13915 0.14008 0.14114 0.14246 0.14376 0.14611 0.14641 0.14730 0.15526 0.15712 0.17045 0.17074 0.17829 0.18193 0.18548 0.18734 0.19692 0.20408 0.20761 0.21155 0.21673 0.21932 0.22552 0.23062 0.23444 0.25344 0.26019 0.26913 0.27173 0.28695 0.29940 0.30990 0.31313 0.31631 0.31815 0.31857 0.32304 0.32316 0.32354 0.32427 0.32628 0.32755 0.32826 0.32910 0.32975 0.33220 0.33380 0.33521 0.33576 0.33666 0.33927 0.34047 0.34201 0.34222 0.34340 0.34406 0.34639 0.34682 0.34790 0.34874 0.35037 0.35114 0.35582 0.35658 0.35984 0.38062 0.38635 0.44027 0.53594 0.61175 0.61860 0.73132 0.77958 Angle between quadratic step and forces= 78.37 degrees. 1 2 0.00121107 0.00000061 0.00000037 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 2.55975 2.75046 2.30565 2.32257 2.85181 2.90513 2.86678 2.86484 2.89911 2.79655 2.04799 2.78025 2.04621 2.06108 2.06789 2.06908 2.06902 2.05934 2.06845 2.53786 2.05407 2.84662 2.84943 2.89123 2.85448 2.06388 2.07184 2.05972 2.07185 2.07237 2.07227 2.06434 2.86512 2.06501 2.06140 2.55175 2.80674 2.77465 2.82837 2.06928 2.06983 2.05989 2.85598 2.07066 2.07084 2.51708 2.05637 2.05020 2.05168 2.04188 2.09792 2.06060 2.01754 2.09118 1.97438 2.15500 1.97526 2.07955 1.96446 2.02566 2.12175 2.00371 2.08837 2.04139 1.99236 1.96782 1.91876 1.91950 1.88465 1.88819 1.88255 1.92982 1.96371 1.90775 1.89110 1.88231 1.88693 2.21339 2.01811 2.05168 2.13548 1.93686 2.21083 2.18359 2.10720 1.99240 1.97550 1.87229 1.88374 1.83918 1.96301 1.92808 1.92222 1.98685 1.92086 1.88706 1.85684 1.88501 1.93101 1.93141 1.95740 1.85773 1.89150 1.89140 1.81624 1.93851 1.98283 1.90831 1.93091 1.88602 1.94946 2.09993 2.23373 1.91214 2.23646 2.13419 2.18152 2.20003 1.90162 1.91506 1.92282 1.95835 1.86119 1.89496 1.90872 2.00344 1.90111 1.92204 1.89146 1.89172 1.84749 2.20751 1.99443 2.08121 2.11100 2.13156 2.04063 -0.00469 -3.14009 1.33487 -2.92715 -0.84934 0.05569 2.65388 -2.48578 0.11242 -2.45066 0.06943 0.00910 2.52919 0.65319 2.75707 -1.45574 -0.55620 1.54768 -2.66513 -3.06108 -0.95719 1.11318 -2.63260 -0.51543 1.58102 -1.40692 0.71024 2.80670 1.06846 -3.09757 -1.00111 2.34993 -0.17862 -0.10975 -2.63831 2.46791 -0.67613 -2.55281 0.58634 -0.11611 3.02304 2.23026 -0.90481 -2.83830 0.30982 -0.29353 2.85459 -0.00308 3.14057 3.14100 0.00146 2.12441 0.00188 -2.11697 -1.01912 3.14154 1.02269 -2.11438 2.11410 -0.00022 1.02905 -1.02566 -3.13997 2.14066 0.08925 -2.04127 0.09993 -1.95149 2.20117 -2.00174 2.23003 0.09951 -2.20794 0.94438 -0.09827 3.05406 2.02620 -1.10466 3.06015 -0.07486 -1.15083 1.99734 0.92430 -2.21071 0.05180 -3.11959 -3.10154 0.01025 -1.12211 0.92190 3.05297 2.03214 -2.20704 -0.07597 -3.11802 0.01691 0.05130 -3.09696 -1.47377 2.68546 0.66661 1.63460 -0.48935 -2.50820 0.10014 -3.05113 2.22934 -0.92193 -2.05649 1.07543 3.13426 -0.00714 0.00278 -3.13862 -0.00000 -0.00001 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.66722 1.63524 -0.48874 -2.50757 0.09986 -3.05136 2.22909 -0.92213 -2.05675 1.07522 3.13429 -0.00709 0.00276 -3.13862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.005680 0.001211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.091603e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.8305512088 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 -0.0480782675 PCM SMD-Coulomb. 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0.5454339 0.1120441 0.1085761 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.71D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.43D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639831012981 -965.639831013 1 9.613206061043e+02 -5.794890736739e+03 2.094131327181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14914 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.54D+02 5.71D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.38D+01 1.28D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.64D-01 5.58D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.16D-03 3.19D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.82D-06 1.06D-04. 114 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.90D-09 4.54D-06. 34 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 7.13D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 8.72D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-14 Solved reduced A of dimension 871 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.80 Bohr**3. 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1.16685 1.17009 1.18078 1.18505 1.20816 1.21909 1.23809 1.25131 1.26187 1.27457 1.28089 1.30236 1.32250 1.32353 1.33109 1.33904 1.35566 1.36357 1.37676 1.39581 1.40572 1.40787 1.41536 1.42385 1.43466 1.43932 1.45026 1.46105 1.46295 1.46803 1.46861 1.47335 1.47723 1.47791 1.48459 1.49811 1.50393 1.50696 1.51429 1.52051 1.52547 1.53092 1.53184 1.54682 1.55817 1.56742 1.57767 1.58125 1.58691 1.58896 1.59534 1.59843 1.61320 1.62074 1.62251 1.63004 1.63651 1.64417 1.64816 1.65408 1.65694 1.66504 1.67450 1.67792 1.68190 1.69275 1.69634 1.70356 1.70442 1.71782 1.72188 1.72330 1.72986 1.73711 1.74386 1.75090 1.76095 1.76455 1.76650 1.77298 1.78376 1.78766 1.80141 1.81135 1.81830 1.82707 1.83118 1.83465 1.85170 1.85911 1.86068 1.87535 1.88227 1.89198 1.90200 1.90265 1.91229 1.92358 1.92804 1.94286 1.95380 1.96507 1.97396 1.98191 2.00647 2.01079 2.02068 2.02450 2.04362 2.04761 2.05379 2.06361 2.08151 2.08830 2.09606 2.11118 2.11402 2.12108 2.13032 2.14447 2.15112 2.15638 2.17246 2.17917 2.18160 2.19080 2.19679 2.21351 2.22229 2.23562 2.24092 2.25610 2.27824 2.29400 2.30195 2.31278 2.32584 2.34895 2.35099 2.37149 2.38103 2.39463 2.40221 2.42284 2.43462 2.44192 2.45178 2.45890 2.47141 2.47475 2.48675 2.49062 2.50521 2.51153 2.51613 2.52297 2.53271 2.54036 2.54185 2.55099 2.55382 2.55806 2.56341 2.56779 2.57661 2.57991 2.59226 2.59622 2.60893 2.61310 2.62126 2.63422 2.63888 2.64759 2.65788 2.66718 2.67220 2.67377 2.68386 2.69424 2.70963 2.72728 2.73149 2.73619 2.74532 2.75706 2.76105 2.77165 2.77524 2.78138 2.78469 2.79864 2.82389 2.82996 2.84289 2.85446 2.85710 2.87175 2.87972 2.88421 2.88934 2.89591 2.90355 2.92255 2.92730 2.94016 2.94815 2.95241 2.97034 2.98088 2.98201 3.00547 3.01638 3.04816 3.06051 3.07595 3.08104 3.09039 3.11205 3.12366 3.12928 3.14052 3.16713 3.17360 3.17475 3.19472 3.20718 3.22215 3.23060 3.24560 3.26413 3.29848 3.31229 3.33757 3.34977 3.36098 3.36844 3.45149 3.49693 3.52925 3.54851 3.58425 3.62148 3.65795 3.66858 3.67906 3.70066 3.76849 3.76932 3.78634 3.80289 3.81038 3.81757 3.83137 3.83607 3.84213 3.84620 3.85477 3.85822 3.87196 3.89038 3.92850 3.99175 4.05067 4.08165 4.14792 4.19640 4.21245 4.26864 4.28202 4.30475 4.31604 4.40731 4.44993 4.53926 4.57337 4.59752 5.07468 5.09014 5.11554 5.21424 5.29308 5.40195 5.65883 5.73302 5.89228 23.65283 23.69778 23.77901 23.80783 23.83221 23.86594 23.87699 23.89269 23.91391 23.94155 23.95302 23.97703 23.98907 23.99686 23.99963 24.01796 24.20064 24.24858 24.27286 49.93236 50.01675 50.02350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.096888 -0.350689 -0.452404 0.280840 0.535961 -0.126720 -0.598968 -0.591444 -0.192137 -0.407194 0.151556 -0.485089 -0.775736 -0.646003 -0.120623 0.153886 1.103521 -0.194093 -0.588224 -0.877463 0.041834 -0.501996 0.168894 0.191720 0.153955 0.163280 0.160490 0.159343 0.155835 0.162749 0.139168 0.234541 0.162798 0.152465 0.164580 0.158511 0.160390 0.150870 0.242428 0.223822 0.197527 0.191397 0.178923 0.185262 0.196596 0.165641 0.160597 0.162515 -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 0.096888 -0.350689 -0.452404 0.280840 0.704855 0.065000 -0.121243 -0.113517 -0.052969 -0.407194 0.151556 -0.250548 -0.295893 -0.176233 0.345627 0.153886 1.103521 -0.194093 -0.020377 -0.495605 0.207475 -0.178884 -0.00000 1.59894845e+00 2.34394242e+00 4.55147320e-01 3.98484043e+02 3.34035827e+01 3.24101100e+02 -1.23048471e+01 -2.88204604e+00 3.05815787e+02 -6.5252 -5.0597 -0.0006 0.0004 0.0005 5.6042 8.3441 19.1538 28.5105 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 7.9807 18.9907 28.4276 35.5133 37.5068 65.0521 77.0279 89.7215 97.4428 105.7667 126.9912 127.8722 136.5533 141.8665 162.3337 171.4878 185.8193 207.4828 220.8054 246.7831 271.6584 293.5045 296.1221 302.9465 334.2542 350.6379 358.1259 373.5169 403.5459 438.5865 445.3459 467.1088 503.9853 516.2560 525.2638 552.0902 554.5848 583.6315 592.3191 635.6059 656.5906 706.6456 738.5537 761.7296 789.5956 833.9618 839.0584 870.0912 879.7915 898.7276 910.9012 926.3195 944.8507 962.0337 968.6383 972.8885 979.2385 987.4297 1006.7008 1011.6399 1028.7201 1035.1520 1038.1037 1048.6977 1061.6116 1062.6749 1077.1645 1086.9835 1096.9178 1097.9929 1113.2698 1126.6341 1158.7516 1171.2266 1186.1490 1210.2153 1212.5212 1236.5073 1259.9292 1275.1447 1314.5082 1315.6773 1323.6441 1336.8258 1347.8352 1365.4336 1374.3611 1395.7323 1404.4753 1407.4403 1410.3216 1412.5364 1417.1360 1424.2185 1437.3922 1451.7621 1451.8596 1455.3900 1458.5691 1467.1573 1470.0077 1472.0400 1476.0438 1479.3674 1480.7736 1488.5265 1497.4470 1651.2012 1680.9216 1688.3246 1701.7338 1713.5233 3003.2432 3011.6533 3020.1848 3023.9159 3024.0515 3025.7985 3045.9925 3050.3336 3052.1760 3067.7725 3073.5467 3074.2174 3077.3394 3077.8971 3093.7768 3111.5230 3116.9623 3118.2793 3123.2460 3123.4566 3127.0240 3136.2381 3138.5033 3164.6194 3176.4850 3209.7343 4.0208 4.6829 3.5049 3.7525 4.0991 4.3427 3.0264 5.3763 3.1768 1.4508 1.1001 1.8156 2.5856 2.1519 2.6188 2.3773 1.2941 1.4224 2.3613 1.3980 3.2735 2.2468 3.7598 2.7714 3.2635 5.0139 3.1362 3.4574 2.4982 2.7313 3.0099 2.4457 3.4096 3.1586 2.2920 2.9671 1.5877 2.7726 3.6242 4.2474 3.9071 4.6744 3.6698 4.1458 4.0189 3.5398 3.6409 2.6907 1.6768 2.6714 2.4895 3.2896 1.3640 1.8678 1.3995 2.1265 1.4748 1.4952 1.7431 1.3387 1.2064 1.9029 2.0884 2.2887 1.6706 2.3499 1.7325 1.8810 1.6431 1.4656 2.0548 1.9211 2.2788 2.5767 1.3443 2.1435 1.9073 1.2894 2.4957 1.6540 1.9412 1.3226 1.9710 1.7632 1.3922 1.3770 1.7166 1.3519 1.3120 1.6229 1.3977 1.2593 1.2462 1.1147 1.1976 1.0862 1.5679 1.0453 1.1668 1.0909 1.0417 1.0458 1.0711 1.0655 1.1000 1.0574 1.2650 9.8944 11.4285 4.5745 9.4286 6.1857 1.0379 1.0413 1.0384 1.0388 1.0574 1.0413 1.0999 1.0994 1.1010 1.0620 1.0983 1.1021 1.1015 1.0856 1.1006 1.0997 1.1031 1.0966 1.0607 1.0981 1.1007 1.0899 1.0879 1.0875 1.0882 1.1156 0.0002 0.0010 0.0017 0.0028 0.0034 0.0108 0.0106 0.0255 0.0178 0.0096 0.0105 0.0175 0.0284 0.0255 0.0407 0.0412 0.0263 0.0361 0.0678 0.0502 0.1423 0.1140 0.1942 0.1499 0.2148 0.3632 0.2370 0.2842 0.2397 0.3095 0.3517 0.3144 0.5103 0.4960 0.3726 0.5328 0.2877 0.5564 0.7492 1.0110 0.9924 1.3752 1.1794 1.4173 1.4763 1.4505 1.5102 1.2002 0.7647 1.2713 1.2170 1.6631 0.7174 1.0185 0.7736 1.1859 0.8332 0.8589 1.0408 0.8072 0.7522 1.2014 1.3260 1.4830 1.1093 1.5635 1.1844 1.3094 1.1648 1.0410 1.5005 1.4367 1.8028 2.0825 1.1143 1.8497 1.6522 1.1616 2.3342 1.5845 1.9763 1.3488 2.0346 1.8565 1.4901 1.5126 1.9104 1.5516 1.5248 1.8941 1.6380 1.4804 1.4746 1.3321 1.4579 1.3488 1.9472 1.3045 1.4625 1.3836 1.3263 1.3352 1.3749 1.3739 1.4211 1.3804 1.6712 15.8943 19.0255 7.6826 16.0871 10.7009 5.5158 5.5646 5.5807 5.5965 5.6971 5.6172 6.0124 6.0271 6.0429 5.8887 6.1127 6.1366 6.1462 6.0593 6.2067 6.2728 6.3142 6.2824 6.0962 6.3122 6.3411 6.3160 6.3139 6.4169 6.4692 6.7718 0.5504 2.7996 1.3520 0.7106 2.2996 3.9093 0.8019 3.0872 7.0994 0.6498 1.1504 0.8684 0.6963 0.3739 6.4959 0.7183 2.1097 0.6621 2.6391 2.1400 1.9283 4.7108 9.5828 1.4798 9.0360 24.7188 1.0290 7.3286 4.6516 2.4340 9.0201 2.9247 17.1951 3.8639 2.1031 28.0849 16.5624 0.8879 6.8044 21.5320 3.0575 9.3816 13.9218 53.0361 12.5778 7.5244 37.0252 2.8193 98.6922 26.1746 3.1152 31.8619 107.9468 15.4635 1.6149 28.4456 26.3208 19.2275 136.0224 26.2998 39.3482 43.4943 46.1039 17.3985 9.8876 4.7513 4.5604 74.9089 3.1194 52.7102 32.0768 430.2113 476.1755 180.6055 7.1812 74.3568 57.4904 48.2728 39.9763 6.4217 73.9817 5.9446 72.2095 8.4252 26.7960 43.1038 42.2899 91.6418 7.8899 104.2969 20.8315 17.4680 6.5695 19.1442 10.9367 46.5102 51.4405 0.0991 4.9275 62.3902 30.4975 7.4306 11.3251 2.9384 10.2428 29.6761 8.2974 1132.3391 711.3529 40.9201 75.5566 21.3888 52.4200 82.9149 26.5214 89.9726 24.4184 10.0508 27.9832 48.6817 11.3969 5.8342 7.0576 18.8803 85.6640 16.7891 46.1787 29.8303 5.2997 39.9438 18.4722 20.2322 18.5267 19.6826 22.5081 11.3696 9.3579 17.7094 0.01 -0.07 0.04 0.00 -0.09 0.05 -0.05 0.05 -0.00 0.05 -0.09 0.01 0.01 -0.04 0.02 0.00 -0.10 0.05 0.07 -0.12 0.01 0.10 -0.09 -0.03 -0.02 -0.01 0.04 0.01 -0.09 0.05 -0.08 0.09 -0.01 0.02 -0.05 0.02 -0.13 0.21 -0.09 -0.11 0.11 0.01 -0.03 -0.03 0.03 0.04 -0.01 -0.00 0.02 0.03 -0.02 -0.02 0.02 0.00 0.09 -0.02 -0.02 0.03 0.07 -0.05 0.02 0.11 -0.06 -0.00 0.11 -0.04 0.01 -0.00 0.01 -0.01 -0.12 0.08 0.03 -0.12 0.04 0.09 -0.17 0.01 0.09 -0.09 -0.02 0.12 -0.13 -0.03 0.09 -0.06 -0.03 0.12 -0.07 -0.05 0.00 -0.09 0.09 0.04 -0.07 0.03 -0.25 0.27 -0.05 -0.10 0.18 -0.09 -0.09 0.28 -0.19 -0.20 0.16 0.05 -0.08 0.15 -0.08 -0.08 0.03 0.06 -0.06 -0.03 0.04 -0.03 -0.04 0.04 0.08 -0.03 -0.00 0.11 -0.05 -0.01 0.10 0.01 -0.04 0.02 0.09 -0.05 0.07 0.06 -0.08 0.02 0.15 -0.08 -0.01 0.15 -0.05 -0.01 0.08 -0.02 -0.02 -0.01 -0.09 0.00 0.01 -0.08 0.02 -0.02 0.23 -0.04 -0.02 -0.06 -0.02 0.01 -0.02 -0.03 -0.01 -0.06 -0.09 -0.06 -0.05 -0.02 -0.01 -0.11 -0.04 0.01 0.04 -0.01 -0.00 -0.08 -0.01 0.03 0.10 -0.02 -0.04 -0.08 0.06 0.05 0.11 -0.04 0.03 0.16 -0.02 -0.03 -0.01 -0.02 -0.02 -0.09 0.00 -0.02 0.02 0.01 -0.02 0.10 -0.02 -0.01 -0.20 0.03 -0.00 0.07 0.12 0.05 0.07 0.18 0.08 0.02 0.01 0.04 -0.03 -0.06 -0.03 -0.04 -0.11 -0.06 -0.02 -0.10 -0.08 -0.08 -0.09 -0.05 -0.03 -0.03 -0.04 -0.14 0.02 0.01 -0.11 -0.02 -0.01 -0.09 -0.09 -0.00 0.04 -0.03 -0.07 -0.09 0.11 0.06 0.13 0.07 0.06 0.06 0.05 0.04 0.16 -0.01 0.04 0.18 -0.05 0.03 0.21 -0.09 0.01 0.16 0.04 -0.03 -0.05 -0.10 -0.03 -0.01 0.05 0.04 -0.28 -0.11 -0.07 -0.26 -0.01 -0.01 -0.16 0.01 -0.02 0.15 -0.01 -0.02 0.04 0.14 0.07 0.12 0.24 0.12 0.03 0.16 0.06 -0.03 -0.02 -0.05 0.04 -0.03 -0.01 -0.01 -0.08 0.01 -0.01 0.07 -0.00 -0.08 0.01 0.05 -0.07 0.01 -0.01 -0.03 0.11 -0.03 -0.08 0.11 0.00 -0.11 -0.02 0.08 -0.06 -0.01 -0.02 -0.00 0.05 0.02 0.03 -0.03 -0.05 0.06 0.18 -0.10 0.14 0.01 0.05 0.04 -0.05 -0.03 0.08 -0.02 -0.03 0.05 -0.04 -0.01 0.02 -0.06 -0.01 0.02 0.01 -0.03 0.06 -0.04 0.02 -0.03 -0.08 0.07 -0.05 -0.11 0.09 -0.01 0.01 0.08 -0.09 -0.00 -0.04 0.00 0.08 -0.03 -0.06 0.14 -0.07 -0.07 0.14 0.00 -0.13 0.14 -0.05 -0.10 0.09 0.02 -0.11 0.15 0.03 -0.15 -0.11 0.15 -0.12 -0.04 -0.06 0.05 0.32 -0.16 0.09 0.19 -0.09 0.11 0.15 -0.13 0.30 0.08 -0.01 -0.02 -0.01 0.06 0.17 -0.09 0.12 -0.03 -0.08 -0.01 0.12 -0.02 -0.07 0.10 -0.02 -0.05 0.09 0.05 -0.04 0.08 0.01 -0.02 0.03 -0.04 0.02 -0.04 -0.01 0.01 -0.07 -0.09 0.09 -0.09 -0.14 0.13 -0.03 -0.11 0.08 0.03 0.02 0.04 0.03 0.03 0.12 -0.04 0.06 -0.09 0.05 -0.01 -0.01 -0.03 0.02 -0.00 0.00 0.03 0.04 -0.00 -0.02 -0.06 -0.02 -0.06 0.01 -0.07 0.07 -0.06 0.04 0.02 0.08 -0.01 0.04 -0.03 0.00 0.00 0.00 0.05 -0.06 0.09 -0.09 0.11 -0.11 0.06 0.05 -0.02 0.08 -0.03 -0.03 0.04 -0.01 -0.07 0.02 0.04 -0.06 0.05 -0.08 -0.02 0.03 -0.05 -0.09 -0.05 -0.08 0.06 -0.08 -0.09 0.21 -0.05 0.01 0.02 -0.01 0.05 0.03 0.02 0.01 -0.07 0.01 -0.04 -0.06 -0.04 -0.04 -0.10 -0.03 -0.08 0.03 -0.09 -0.05 0.04 -0.08 -0.09 -0.03 -0.08 0.14 -0.14 0.10 -0.02 -0.00 0.04 -0.09 0.16 -0.02 -0.10 0.14 -0.13 -0.06 0.05 -0.20 0.10 -0.04 0.13 0.10 -0.17 -0.03 0.18 -0.19 0.13 0.06 0.02 0.10 0.09 -0.04 0.10 -0.12 0.02 0.06 -0.04 -0.02 0.05 -0.11 -0.05 -0.02 -0.01 -0.17 0.01 -0.09 -0.16 -0.15 -0.10 0.05 -0.14 -0.12 0.31 -0.07 -0.07 0.22 0.01 -0.02 -0.04 0.01 -0.00 -0.00 -0.01 0.00 -0.07 -0.19 -0.02 0.01 0.02 -0.02 0.00 0.01 -0.02 -0.00 0.00 -0.02 0.03 0.02 -0.01 0.01 0.03 -0.03 0.02 -0.00 -0.02 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.00 -0.04 0.03 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bioallethrin CONF212 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.8305512088 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 -0.0480782675 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256624 0.000000 4.633199 5.554317 0.000000 3.601120 3.180836 7.350391 0.000000 3.737350 3.000898 7.976338 1.509110 0.000000 2.329394 2.407757 6.644562 1.537330 1.534140 0.000000 4.517567 4.607647 8.095038 1.517033 2.623384 2.584556 0.000000 4.102445 3.148257 7.028620 1.516008 2.593902 2.641836 2.531015 0.000000 4.752380 4.320574 9.221260 2.632662 1.479873 2.599102 3.090218 3.894059 0.000000 1.354561 1.220099 5.490451 2.626031 2.598389 1.471244 3.855587 3.061958 3.811174 0.000000 5.840981 5.132676 10.323070 3.817288 2.525006 3.813087 4.300114 4.876881 1.342977 4.838491 0.000000 1.455480 2.681325 3.594085 4.868867 4.972131 3.686896 5.876135 5.070863 6.052106 2.396420 7.037240 0.000000 6.359945 5.142791 10.626447 4.451837 3.096592 4.500160 5.246971 5.137823 2.529787 5.204778 1.506367 7.365883 0.000000 6.987924 6.540382 11.566569 5.053345 3.893167 5.020300 5.204938 6.224315 2.479305 6.131670 1.507855 8.223713 2.530173 0.000000 2.492562 3.127020 2.438546 5.231374 5.656992 4.415129 6.216360 5.016518 6.925123 3.128001 7.960653 1.529976 8.200273 9.248594 0.000000 2.388681 4.139326 3.481849 5.963896 6.085803 4.691846 6.743869 6.338245 6.982093 3.644714 7.994760 1.510527 8.478477 9.026128 2.418301 0.000000 3.397579 5.004343 2.406349 6.797859 7.127164 5.692272 7.507533 6.972034 8.122481 4.615186 9.190144 2.369215 9.656189 10.262141 2.429153 1.350330 0.000000 3.490613 4.597846 1.229051 6.488244 6.983775 5.623151 7.288439 6.346161 8.169989 4.441033 9.252955 2.401431 9.591414 10.463070 1.516158 2.303619 1.468281 0.000000 2.955593 4.829748 4.889377 6.375692 6.267838 4.945424 7.042430 7.047635 6.878114 4.169704 7.808188 2.598593 8.412641 8.643363 3.833521 1.485261 2.549121 3.757213 0.000000 4.755541 6.488702 3.003810 8.121420 8.481003 7.009009 8.689235 8.353149 9.388170 6.035278 10.470177 3.832175 11.015489 11.452411 3.860171 2.561226 1.496711 2.596784 3.188786 0.000000 5.218402 7.194193 3.765671 8.271147 8.785453 7.259485 8.578442 8.601528 9.601606 6.536805 10.768402 4.655600 11.487431 11.654914 4.682386 3.393422 2.533975 3.483551 3.775762 1.511319 0.000000 4.763332 6.848817 4.123865 7.434816 8.067820 6.536289 7.562536 7.843810 8.830852 6.037551 10.057847 4.564255 10.888716 10.900395 4.636412 3.500745 2.947359 3.722144 3.845562 2.540076 1.331980 0.000000 3.997927 2.626827 8.003844 2.176961 1.083749 2.191707 3.507528 2.673877 2.184900 2.694984 2.765243 5.008943 2.765156 4.261958 5.612685 6.274772 7.299674 7.040093 6.563815 8.722082 9.190913 8.591062 0.000000 2.437114 3.282355 6.839187 2.220930 2.243314 1.082808 2.676086 3.514126 2.772542 2.154241 4.039778 3.886106 4.998188 4.994499 4.779291 4.568517 5.609196 5.777568 4.572700 6.786564 6.871915 6.061442 3.095634 0.000000 4.610984 5.026029 8.477842 2.184162 2.812118 2.709362 1.090679 3.488985 2.826599 4.112976 4.050709 6.045875 5.238771 4.717658 6.604150 6.740785 7.597834 7.587994 6.811770 8.695907 8.508013 7.459192 3.852330 2.397019 0.000000 4.542398 4.901714 7.591433 2.151962 3.502237 3.072328 1.094278 2.743755 4.126169 4.106955 5.372406 5.815569 6.291445 6.270733 5.960754 6.588435 7.181707 6.893815 7.012171 8.287225 8.058224 6.982001 4.316585 3.083484 1.767473 0.000000 5.526684 5.325339 9.012075 2.152975 3.078297 3.470786 1.094912 2.813843 3.346608 4.732216 4.337662 6.857048 5.202182 5.155900 7.128209 7.795597 8.548892 8.252727 8.110411 9.751068 9.641394 8.611722 3.832655 3.670508 1.770260 1.769546 0.000000 4.050177 3.487244 6.360891 2.159500 3.467530 3.080008 2.802218 1.094877 4.757755 3.299332 5.846105 4.910130 6.197996 7.147230 4.605467 6.085439 6.533245 5.802057 6.935580 7.850964 8.010437 7.223199 3.650093 3.798160 3.783738 2.566830 3.209103 0.000000 3.977834 2.478594 6.772138 2.179671 2.727746 2.834371 3.487436 1.089758 4.148314 2.808086 4.978035 4.729096 4.961488 6.430484 4.643921 6.129462 6.778604 6.081666 6.907783 8.226012 8.663346 8.054314 2.390427 3.863268 4.339608 3.766264 3.796968 1.771348 0.000000 5.182066 4.112494 8.005943 2.143272 3.092839 3.525694 2.752793 1.094575 4.165826 4.104223 4.987164 6.160273 5.165425 6.268079 6.061879 7.432075 8.051972 7.384565 8.118921 9.422971 9.630930 8.828556 3.122270 4.340647 3.778801 3.038649 2.589377 1.769598 1.768429 0.000000 4.866011 4.912042 9.349258 2.891724 2.182448 2.800631 2.860600 4.333753 1.086969 4.165039 2.082202 6.256939 3.489713 2.637380 7.174897 7.002706 8.127579 8.292250 6.779777 9.290777 9.344297 8.481446 3.112778 2.564911 2.234777 3.836904 3.206143 5.036182 4.781505 4.632011 0.000000 2.071227 2.503240 4.255787 5.202160 5.019836 3.964870 6.373785 5.388691 6.060106 2.582830 6.878923 1.092157 7.027659 8.084027 2.193410 2.151378 3.077422 3.128057 2.914264 4.469134 5.477121 5.524882 4.868012 4.285958 6.537532 6.469459 7.295954 5.409817 4.865271 6.442559 6.405593 0.000000 6.710700 5.535460 10.994192 5.307802 3.856166 5.098779 6.156985 6.029887 3.242076 5.644391 2.146672 7.609240 1.096368 2.778861 8.561365 8.651364 9.882969 9.917212 8.464041 11.209495 11.759173 11.247549 3.476265 5.525213 6.056148 7.189023 6.204816 7.066999 5.752915 6.154524 4.116907 7.145996 0.000000 5.825091 4.325885 9.866206 4.002876 2.717411 4.083101 5.042945 4.440613 2.721199 4.578910 2.187303 6.729611 1.089955 3.493403 7.439032 7.956244 9.070050 8.879829 8.058919 10.481367 11.029922 10.481642 2.048720 4.781887 5.227910 6.010690 5.056665 5.506210 4.096611 4.516522 3.797051 6.362813 1.770128 0.000000 7.322173 6.019530 11.511986 5.037531 3.853098 5.345120 5.685398 5.595182 3.238969 6.121799 2.145689 8.349154 1.096374 2.779209 9.096851 9.499844 10.648174 10.515937 9.473943 12.022694 12.465168 11.822243 3.531040 5.859075 5.733351 6.744252 5.430523 6.679489 5.476511 5.410074 4.114068 8.035176 1.755672 1.768814 0.000000 7.320826 6.881356 11.923935 5.833836 4.536865 5.573702 6.120987 7.000465 3.204893 6.527491 2.154522 8.459481 2.791415 1.096652 9.591238 9.198889 10.487096 10.779676 8.696414 11.646422 11.923866 11.256441 4.782141 5.521289 5.601018 7.170520 6.166493 7.931728 7.087838 7.127564 3.408455 8.208738 2.590618 3.800420 3.131292 0.000000 7.889285 7.279545 12.407304 5.592907 4.537533 5.803946 5.650694 6.633048 3.205011 6.948193 2.154767 9.134699 2.790276 1.096596 10.076109 10.005267 11.215545 11.337209 9.686308 12.435659 12.625579 11.835797 4.824494 5.859854 5.254932 6.729036 5.390490 7.592237 6.868287 6.498489 3.409130 8.996924 3.127521 3.799675 2.589762 1.756661 0.000000 6.923745 6.813057 11.512194 5.053264 4.088572 4.987377 4.935774 6.369231 2.609954 6.218477 2.170041 8.235409 3.482286 1.092400 9.286973 8.905104 10.121772 10.406647 8.443600 11.230376 11.299991 10.473679 4.694867 4.743581 4.258527 5.941701 4.945400 7.187306 6.721452 6.458868 2.297580 8.216415 3.783490 4.337514 3.782551 1.775181 1.775073 0.000000 2.518252 3.083344 2.810934 4.581122 5.264063 4.024102 5.456485 4.246037 6.584880 2.956232 7.700326 2.176461 8.010594 9.002823 1.092755 3.108486 3.118031 2.142454 4.439939 4.468119 4.998258 4.686695 5.306675 4.429363 5.946293 5.092105 6.331256 3.681803 4.024606 5.260980 6.794499 2.965784 8.502876 7.249550 8.837349 9.463269 9.769044 9.001804 0.000000 3.233065 3.140753 2.757804 5.641633 5.968980 4.923930 6.778798 5.216362 7.303778 3.539874 8.231136 2.206247 8.273441 9.591255 1.090845 3.231267 3.211856 2.157376 4.601329 4.576946 5.564917 5.647828 5.726360 5.460222 7.259341 6.595370 7.605222 4.884579 4.642237 6.200426 7.695338 2.386407 8.601090 7.419844 9.137882 9.902111 10.375389 9.745901 1.767252 0.000000 2.697855 4.748388 5.450420 5.757362 5.667509 4.337026 6.265741 6.607274 6.145536 3.866867 7.127463 2.906383 7.889062 7.876325 4.194033 2.121996 3.222707 4.301851 1.095016 3.891857 4.129416 3.846437 6.118378 3.778084 5.924087 6.263482 7.337667 6.532163 6.609554 7.641674 5.921664 3.351378 7.998981 7.630094 8.928524 7.983865 8.919375 7.582167 4.564510 5.060532 0.000000 3.242871 4.724462 5.508587 6.565741 6.214558 5.065329 7.377101 7.255926 6.757644 4.229191 7.535988 2.833696 8.015050 8.356851 4.217083 2.127803 3.278359 4.352379 1.095307 3.987755 4.768804 4.931471 6.389489 4.790065 7.136808 7.493174 8.403178 7.289845 6.995463 8.310248 6.770158 2.724007 7.939501 7.676461 9.100768 8.290242 9.412085 8.256990 4.930525 4.789092 1.756586 0.000000 3.971856 5.894686 5.131857 7.363299 7.305878 5.959205 7.927133 8.041714 7.859422 5.230192 8.791099 3.523409 9.443302 9.547395 4.561501 2.148933 2.729945 4.142385 1.090047 2.810890 3.281100 3.570635 7.639833 5.503637 7.645757 7.825699 9.009691 7.860698 7.938956 9.113521 7.683538 3.866881 9.466648 9.123966 10.507284 9.570306 10.605077 9.284471 5.191177 5.339845 1.774159 1.783127 0.000000 5.510675 7.027513 2.667089 8.814575 9.230992 7.780656 9.431597 8.886159 10.228725 6.714290 11.307571 4.441325 11.771683 12.354783 4.147241 3.375455 2.122419 2.700710 4.176530 1.095746 2.128070 3.256796 9.396461 7.656854 9.528486 8.980698 10.466784 8.321944 8.700559 9.939540 10.189268 5.013507 11.977071 11.168820 12.764252 12.561195 13.318424 12.175980 4.778312 4.685834 4.938120 4.872228 3.827010 0.000000 5.144123 6.879679 3.936081 8.644724 8.837133 7.406011 9.250111 8.990284 9.641583 6.432002 10.648249 4.203623 11.184537 11.558631 4.526802 2.792949 2.137674 3.423906 2.970477 1.095843 2.128338 3.207029 9.063978 7.127844 9.165829 8.942613 10.327835 8.587840 8.819564 10.076452 9.539911 4.647650 11.276465 10.703548 12.227580 11.653450 12.580530 11.340682 5.254401 5.173775 3.808192 3.611071 2.324327 1.748592 0.000000 6.296347 8.270511 4.500305 9.332985 9.852909 8.326181 9.585923 9.667147 10.633842 7.620494 11.796688 5.702781 12.538802 12.640407 5.696046 4.392911 3.493353 4.403980 4.639581 2.195526 1.088183 2.091534 10.271608 7.900779 9.484726 9.034597 10.644922 9.049873 9.741221 10.686976 10.339096 6.476408 12.789970 12.098545 13.522780 12.888948 13.621424 12.251524 6.028545 6.525340 5.019326 5.583953 3.966012 2.475319 2.528759 0.000000 5.589541 7.704227 5.029817 7.938583 8.652304 7.141745 7.868278 8.400491 9.328675 6.816903 10.582744 5.554037 11.512935 11.339557 5.614105 4.533344 4.031650 4.734964 4.735049 3.518452 2.106581 1.084920 9.265462 6.574136 7.705053 7.214875 8.885557 7.739104 8.724905 9.328981 8.873859 6.536443 11.910340 11.162788 12.414980 11.736088 12.253166 10.824756 5.541743 6.639824 4.585252 5.826513 4.393143 4.142260 4.104278 2.421661 0.000000 3.772598 5.860014 3.879784 6.351146 7.001996 5.470779 6.517575 6.773112 7.800982 5.007727 9.041986 3.750670 9.860879 9.929174 3.882747 2.920528 2.640993 3.270015 3.397306 2.823493 2.119225 1.085703 7.530727 5.030023 6.450435 5.967361 7.572624 6.183012 6.997883 7.762616 7.484291 4.770562 10.257131 9.441690 10.778694 10.321914 10.845394 9.534428 3.822501 4.948394 3.251318 4.470573 3.435454 3.623423 3.539062 3.074304 1.849960 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:-.5404,.1746,-.2362;.7527,-1.1189,-1.5582;-4.6351,-1.9752,-.5149;2.4964,-1.2257,1.1;3.1492,-.3368,.0699;1.6738,-.1149,.427;2.7861,-1.0243,2.5754;2.2459,-2.6756,.7349;4.1377,.7121,.4057;.6308,-.4219,-.5642;5.2364,1.0365,-.2951;-1.6668,-.0449,-1.1314;5.6736,.3752,-1.576;6.1538,2.1367,.1757;-2.3033,-1.4269,-.9713;-2.7451,.9399,-.7452;-3.9235,.3235,-.5112;-3.7529,-1.129,-.6419;-2.4438,2.3926,-.6756;-5.2321,.9438,-.1332;-5.405,1.2073,1.3449;-4.4831,1.0422,2.2919;3.276,-.8202,-.8917;1.4445,.73,1.0642;2.886,.0276,2.8459;1.9779,-1.4523,3.1762;3.7146,-1.5368,2.8477;1.3726,-3.0618,1.2705;2.0823,-2.8146,-.3335;3.1121,-3.2773,1.0277;3.939,1.2711,1.3165;-1.3265,.1422,-2.1522;5.7489,1.1188,-2.3781;5.0069,-.4191,-1.9115;6.6761,-.0521,-1.4553;6.236,2.9231,-.5841;7.1683,1.7525,.3357;5.8073,2.5918,1.1064;-1.849,-1.9749,-.1421;-2.232,-2.0471,-1.8658;-1.7098,2.5803,.1151;-1.9879,2.7291,-1.6129;-3.3334,2.9886,-.472;-6.0451,.2881,-.4645;-5.3711,1.8883,-.6713;-6.3911,1.5752,1.6213;-4.7033,1.2665,3.3303;-3.484,.6808,2.0684; 0.5454339 0.1120441 0.1085761 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.71D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.43D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639831012987 -965.639831012978 0.000000000009 -965.639831013 2 9.613206071338e+02 -5.794890736814e+03 2.094131326226e+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. PT1323.400S 2024-10-10T15:51:32.000 -19.17643 -19.12179 -19.12164 -10.31334 -10.26714 -10.24442 -10.20862 -10.19878 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17587 -10.16824 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11598 -1.04998 -1.03004 -0.88521 -0.87325 -0.80658 -0.80270 -0.76093 -0.74725 -0.73336 -0.71004 -0.69025 -0.68625 -0.68045 -0.67352 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53583 -0.51308 -0.50262 -0.49466 -0.48081 -0.47452 -0.46694 -0.46550 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42544 -0.41602 -0.41427 -0.40798 -0.40052 -0.39720 -0.39309 -0.39056 -0.38497 -0.38166 -0.37841 -0.37699 -0.36850 -0.36418 -0.36252 -0.35699 -0.35150 -0.34194 -0.32770 -0.32141 -0.31964 -0.29761 -0.28221 -0.27055 -0.26714 -0.26364 -0.22741 -0.06237 -0.01801 0.00079 0.00411 0.01105 0.01400 0.01928 0.02146 0.02418 0.02926 0.03325 0.03779 0.04288 0.04385 0.04574 0.05080 0.05300 0.05452 0.05781 0.06164 0.06377 0.06633 0.07051 0.07567 0.07666 0.08086 0.08223 0.08516 0.08966 0.09122 0.09241 0.09538 0.10027 0.10217 0.10880 0.11203 0.11324 0.11829 0.12062 0.12567 0.12793 0.13191 0.13287 0.13357 0.13752 0.13793 0.13965 0.14160 0.14615 0.14700 0.15022 0.15511 0.15709 0.16194 0.16391 0.17077 0.17266 0.17707 0.18048 0.18125 0.18643 0.18700 0.18741 0.19526 0.19773 0.19889 0.19984 0.20112 0.20391 0.20700 0.20905 0.21212 0.21570 0.21760 0.21858 0.22109 0.22278 0.22518 0.22870 0.23274 0.23532 0.23857 0.23972 0.24262 0.24484 0.24637 0.25087 0.25263 0.25392 0.25688 0.26083 0.26134 0.26653 0.26967 0.27119 0.27350 0.27806 0.27880 0.28251 0.28460 0.28577 0.28857 0.29431 0.29557 0.30070 0.30491 0.30833 0.30910 0.31202 0.31789 0.31946 0.32214 0.32940 0.33022 0.33592 0.33785 0.34431 0.35290 0.35537 0.35775 0.35958 0.36552 0.36766 0.37201 0.37712 0.38257 0.39046 0.39391 0.39897 0.40382 0.40496 0.41286 0.42475 0.42908 0.43526 0.43742 0.44351 0.45201 0.46198 0.46454 0.46564 0.47332 0.48142 0.48333 0.49438 0.50351 0.50773 0.51258 0.52083 0.52881 0.53077 0.53431 0.54586 0.54833 0.55145 0.55900 0.56597 0.57006 0.57457 0.57943 0.58397 0.59109 0.59618 0.60219 0.60948 0.61260 0.62002 0.62487 0.62967 0.63078 0.63485 0.63813 0.64259 0.64859 0.65400 0.65819 0.66036 0.66721 0.66934 0.67079 0.67440 0.67999 0.68214 0.68840 0.69296 0.69398 0.69714 0.70259 0.70364 0.70753 0.71723 0.71991 0.72234 0.72478 0.73241 0.73460 0.73801 0.73894 0.74477 0.74728 0.75208 0.75226 0.75785 0.76491 0.76718 0.77348 0.77801 0.79406 0.79677 0.80561 0.80735 0.81381 0.82167 0.83133 0.83476 0.84045 0.84777 0.85257 0.86376 0.87886 0.88308 0.89137 0.89560 0.91396 0.92472 0.93799 0.94690 0.94706 0.95443 0.97048 0.98666 0.98958 1.00461 1.01085 1.02152 1.03333 1.04417 1.05438 1.07299 1.09095 1.09476 1.09599 1.10225 1.11333 1.13035 1.14244 1.14693 1.15382 1.15880 1.16685 1.17009 1.18078 1.18505 1.20816 1.21909 1.23809 1.25131 1.26187 1.27457 1.28089 1.30236 1.32250 1.32353 1.33109 1.33904 1.35566 1.36357 1.37676 1.39581 1.40572 1.40787 1.41536 1.42385 1.43466 1.43932 1.45026 1.46105 1.46295 1.46803 1.46861 1.47335 1.47723 1.47791 1.48459 1.49811 1.50393 1.50696 1.51429 1.52051 1.52547 1.53092 1.53184 1.54682 1.55817 1.56742 1.57767 1.58125 1.58691 1.58896 1.59534 1.59843 1.61320 1.62074 1.62251 1.63004 1.63651 1.64417 1.64816 1.65408 1.65694 1.66504 1.67450 1.67792 1.68190 1.69275 1.69634 1.70356 1.70442 1.71782 1.72188 1.72330 1.72986 1.73711 1.74386 1.75090 1.76095 1.76455 1.76650 1.77298 1.78376 1.78766 1.80141 1.81135 1.81830 1.82707 1.83118 1.83465 1.85170 1.85911 1.86068 1.87535 1.88227 1.89198 1.90200 1.90265 1.91229 1.92358 1.92804 1.94286 1.95380 1.96507 1.97396 1.98191 2.00647 2.01079 2.02068 2.02450 2.04362 2.04761 2.05379 2.06361 2.08151 2.08830 2.09606 2.11118 2.11402 2.12108 2.13032 2.14447 2.15112 2.15638 2.17246 2.17917 2.18160 2.19080 2.19679 2.21351 2.22229 2.23562 2.24092 2.25610 2.27824 2.29400 2.30195 2.31278 2.32584 2.34895 2.35099 2.37149 2.38103 2.39463 2.40221 2.42284 2.43462 2.44192 2.45178 2.45890 2.47141 2.47475 2.48675 2.49062 2.50521 2.51153 2.51613 2.52297 2.53271 2.54036 2.54185 2.55099 2.55382 2.55806 2.56341 2.56779 2.57661 2.57990 2.59226 2.59622 2.60893 2.61310 2.62126 2.63422 2.63888 2.64759 2.65788 2.66718 2.67220 2.67377 2.68386 2.69424 2.70963 2.72728 2.73149 2.73619 2.74532 2.75706 2.76105 2.77165 2.77524 2.78138 2.78469 2.79864 2.82389 2.82996 2.84289 2.85446 2.85710 2.87175 2.87972 2.88421 2.88934 2.89591 2.90355 2.92255 2.92730 2.94016 2.94815 2.95241 2.97034 2.98088 2.98201 3.00547 3.01638 3.04816 3.06051 3.07595 3.08104 3.09039 3.11205 3.12366 3.12928 3.14052 3.16713 3.17360 3.17475 3.19472 3.20718 3.22215 3.23060 3.24560 3.26413 3.29848 3.31229 3.33757 3.34977 3.36098 3.36844 3.45149 3.49693 3.52925 3.54851 3.58425 3.62148 3.65795 3.66858 3.67906 3.70066 3.76849 3.76932 3.78634 3.80289 3.81038 3.81757 3.83137 3.83607 3.84213 3.84620 3.85477 3.85822 3.87196 3.89038 3.92850 3.99175 4.05067 4.08165 4.14792 4.19640 4.21245 4.26864 4.28202 4.30475 4.31604 4.40731 4.44993 4.53926 4.57337 4.59752 5.07468 5.09014 5.11554 5.21424 5.29308 5.40195 5.65883 5.73302 5.89228 23.65283 23.69778 23.77901 23.80783 23.83221 23.86594 23.87699 23.89269 23.91391 23.94155 23.95302 23.97703 23.98907 23.99686 23.99963 24.01796 24.20064 24.24858 24.27286 49.93236 50.01675 50.02350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.096888 -0.350689 -0.452404 0.280840 0.535961 -0.126720 -0.598968 -0.591444 -0.192137 -0.407194 0.151556 -0.485089 -0.775736 -0.646003 -0.120623 0.153886 1.103521 -0.194093 -0.588224 -0.877463 0.041834 -0.501996 0.168894 0.191720 0.153955 0.163280 0.160490 0.159343 0.155835 0.162749 0.139168 0.234541 0.162798 0.152465 0.164580 0.158511 0.160390 0.150870 0.242428 0.223822 0.197527 0.191397 0.178923 0.185262 0.196596 0.165641 0.160597 0.162515 -0.00000 4.0641 5.9577 1.1569 7.3041 -141.5898 -138.3418 -132.4373 -22.4480 5.0852 -6.1201 -4.1335 -0.8855 5.0190 -22.4480 5.0852 -6.1201 146.9663 18.8740 -0.1115 33.9041 138.3173 -13.6283 -6.0398 8.2227 1.2593 4.2333 -11463.1584 -1720.1182 -1263.7077 -590.8319 -125.1835 -101.3696 -33.1524 14.2004 3.3659 -2342.0405 -2102.7855 -486.8628 -35.6619 15.8199 4.2767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Bioallethrin CONF212 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.639831 RMSD=2.074e-09 Dipole=1.6513717,-2.2677819,0.622896 Quadrupole=-3.3317731,-2.5629241,5.8946972,13.5371533,-10.7024841,-1.1974632 PG=C01 [X(C19H26O3)] 0 -0.4241440682 -0.0859041601 0.2704817467 0 0.8001117638 1.6831580859 0.951632478 0 -4.5600423151 1.8575502164 -0.4936263392 0 2.6355994633 0.7060728356 -1.4554413069 0 3.2653238609 0.3565957256 -0.1292713701 0 1.8073247496 -0.0391147902 -0.396177417 0 2.9809840712 -0.0923529606 -2.6982670942 0 2.3491659264 2.1660898667 -1.74627947 0 4.281803597 -0.7060458406 0.0368193261 0 0.7248699356 0.6276466563 0.3442810638 0 5.3598257825 -0.6706081462 0.836943232 0 -1.5851741498 0.4584702567 0.9590211445 0 5.7405072797 0.4834162844 1.727139929 0 6.3108938474 -1.8389547315 0.9006861617 0 -2.2374911945 1.6232392459 0.2116117991 0 -2.6331710339 -0.6286162844 0.9994962251 0 -3.81215399 -0.2044111974 0.4960669927 0 -3.6695294067 1.1711481967 0.0027668634 0 -2.3063548292 -1.9645762901 1.5602119877 0 -5.0963919469 -0.9648179348 0.3835518301 0 -5.212216876 -1.8343281081 -0.8471476873 0 -4.25979107 -2.0584829017 -1.7509231159 0 3.3499934034 1.2051994955 0.5394704557 0 1.6144903898 -1.0807384474 -0.6204732253 0 3.1072233135 -1.1563529949 -2.4944344272 0 2.1879503341 0.0169380904 -3.4443218371 0 3.9102819474 0.2838784405 -3.1383670194 0 1.4894298491 2.2632170623 -2.4172308996 0 2.145371645 2.7394487659 -0.8422330139 0 3.2155575555 2.6126072626 -2.2443578274 0 4.1246846233 -1.6037050448 -0.555652341 0 -1.2785397093 0.7312879373 1.9711241076 0 5.7989237659 0.151911162 2.7705553455 0 5.0496822497 1.3249915446 1.6769949206 0 6.7396458254 0.8489410765 1.4622828853 0 6.3784771421 -2.2269655352 1.9241727936 0 7.3242438438 -1.5288049368 0.6188160012 0 6.0051181681 -2.6553490306 0.2424003977 0 -1.7627638666 1.7817785866 -0.7597858249 0 -2.2080394478 2.5656143914 0.7602510301 0 -1.5417706829 -2.4475431197 0.9427870435 0 -1.8789087123 -1.858945088 2.5631220766 0 -3.1785933078 -2.6167321029 1.6059807071 0 -5.9310450522 -0.2548792787 0.3846431072 0 -5.2393611762 -1.5963046901 1.2676645296 0 -6.1818200816 -2.3136496867 -0.9665707981 0 -4.4392753866 -2.707724673 -2.6014062872 0 -3.2752287108 -1.6070164492 -1.6763172891 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4241,-.0859,.2705;.8001,1.6832,.9516;-4.56,1.8576,-.4936;2.6356,.7061,-1.4554;3.2653,.3566,-.1293;1.8073,-.0391,-.3962;2.981,-.0924,-2.6983;2.3492,2.1661,-1.7463;4.2818,-.706,.0368;.7249,.6276,.3443;5.3598,-.6706,.8369;-1.5852,.4585,.959;5.7405,.4834,1.7271;6.3109,-1.839,.9007;-2.2375,1.6232,.2116;-2.6332,-.6286,.9995;-3.8122,-.2044,.4961;-3.6695,1.1711,.0028;-2.3064,-1.9646,1.5602;-5.0964,-.9648,.3836;-5.2122,-1.8343,-.8471;-4.2598,-2.0585,-1.7509;3.35,1.2052,.5395;1.6145,-1.0807,-.6205;3.1072,-1.1564,-2.4944;2.1879,.0169,-3.4443;3.9103,.2839,-3.1384;1.4894,2.2632,-2.4172;2.1454,2.7394,-.8422;3.2156,2.6126,-2.2444;4.1247,-1.6037,-.5557;-1.2785,.7313,1.9711;5.7989,.1519,2.7706;5.0497,1.325,1.677;6.7396,.8489,1.4623;6.3785,-2.227,1.9242;7.3242,-1.5288,.6188;6.0051,-2.6553,.2424;-1.7628,1.7818,-.7598;-2.208,2.5656,.7603;-1.5418,-2.4475,.9428;-1.8789,-1.8589,2.5631;-3.1786,-2.6167,1.606;-5.931,-.2549,.3846;-5.2394,-1.5963,1.2677;-6.1818,-2.3136,-.9666;-4.4393,-2.7077,-2.6014;-3.2752,-1.607,-1.6763; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Bioallethrin CONF212 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.8305512088 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 -0.0480782675 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256624 0.000000 4.633199 5.554317 0.000000 3.601120 3.180836 7.350391 0.000000 3.737350 3.000898 7.976338 1.509110 0.000000 2.329394 2.407757 6.644562 1.537330 1.534140 0.000000 4.517567 4.607647 8.095038 1.517033 2.623384 2.584556 0.000000 4.102445 3.148257 7.028620 1.516008 2.593902 2.641836 2.531015 0.000000 4.752380 4.320574 9.221260 2.632662 1.479873 2.599102 3.090218 3.894059 0.000000 1.354561 1.220099 5.490451 2.626031 2.598389 1.471244 3.855587 3.061958 3.811174 0.000000 5.840981 5.132676 10.323070 3.817288 2.525006 3.813087 4.300114 4.876881 1.342977 4.838491 0.000000 1.455480 2.681325 3.594085 4.868867 4.972131 3.686896 5.876135 5.070863 6.052106 2.396420 7.037240 0.000000 6.359945 5.142791 10.626447 4.451837 3.096592 4.500160 5.246971 5.137823 2.529787 5.204778 1.506367 7.365883 0.000000 6.987924 6.540382 11.566569 5.053345 3.893167 5.020300 5.204938 6.224315 2.479305 6.131670 1.507855 8.223713 2.530173 0.000000 2.492562 3.127020 2.438546 5.231374 5.656992 4.415129 6.216360 5.016518 6.925123 3.128001 7.960653 1.529976 8.200273 9.248594 0.000000 2.388681 4.139326 3.481849 5.963896 6.085803 4.691846 6.743869 6.338245 6.982093 3.644714 7.994760 1.510527 8.478477 9.026128 2.418301 0.000000 3.397579 5.004343 2.406349 6.797859 7.127164 5.692272 7.507533 6.972034 8.122481 4.615186 9.190144 2.369215 9.656189 10.262141 2.429153 1.350330 0.000000 3.490613 4.597846 1.229051 6.488244 6.983775 5.623151 7.288439 6.346161 8.169989 4.441033 9.252955 2.401431 9.591414 10.463070 1.516158 2.303619 1.468281 0.000000 2.955593 4.829748 4.889377 6.375692 6.267838 4.945424 7.042430 7.047635 6.878114 4.169704 7.808188 2.598593 8.412641 8.643363 3.833521 1.485261 2.549121 3.757213 0.000000 4.755541 6.488702 3.003810 8.121420 8.481003 7.009009 8.689235 8.353149 9.388170 6.035278 10.470177 3.832175 11.015489 11.452411 3.860171 2.561226 1.496711 2.596784 3.188786 0.000000 5.218402 7.194193 3.765671 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2.397019 0.000000 4.542398 4.901714 7.591433 2.151962 3.502237 3.072328 1.094278 2.743755 4.126169 4.106955 5.372406 5.815569 6.291445 6.270733 5.960754 6.588435 7.181707 6.893815 7.012171 8.287225 8.058224 6.982001 4.316585 3.083484 1.767473 0.000000 5.526684 5.325339 9.012075 2.152975 3.078297 3.470786 1.094912 2.813843 3.346608 4.732216 4.337662 6.857048 5.202182 5.155900 7.128209 7.795597 8.548892 8.252727 8.110411 9.751068 9.641394 8.611722 3.832655 3.670508 1.770260 1.769546 0.000000 4.050177 3.487244 6.360891 2.159500 3.467530 3.080008 2.802218 1.094877 4.757755 3.299332 5.846105 4.910130 6.197996 7.147230 4.605467 6.085439 6.533245 5.802057 6.935580 7.850964 8.010437 7.223199 3.650093 3.798160 3.783738 2.566830 3.209103 0.000000 3.977834 2.478594 6.772138 2.179671 2.727746 2.834371 3.487436 1.089758 4.148314 2.808086 4.978035 4.729096 4.961488 6.430484 4.643921 6.129462 6.778604 6.081666 6.907783 8.226012 8.663346 8.054314 2.390427 3.863268 4.339608 3.766264 3.796968 1.771348 0.000000 5.182066 4.112494 8.005943 2.143272 3.092839 3.525694 2.752793 1.094575 4.165826 4.104223 4.987164 6.160273 5.165425 6.268079 6.061879 7.432075 8.051972 7.384565 8.118921 9.422971 9.630930 8.828556 3.122270 4.340647 3.778801 3.038649 2.589377 1.769598 1.768429 0.000000 4.866011 4.912042 9.349258 2.891724 2.182448 2.800631 2.860600 4.333753 1.086969 4.165039 2.082202 6.256939 3.489713 2.637380 7.174897 7.002706 8.127579 8.292250 6.779777 9.290777 9.344297 8.481446 3.112778 2.564911 2.234777 3.836904 3.206143 5.036182 4.781505 4.632011 0.000000 2.071227 2.503240 4.255787 5.202160 5.019836 3.964870 6.373785 5.388691 6.060106 2.582830 6.878923 1.092157 7.027659 8.084027 2.193410 2.151378 3.077422 3.128057 2.914264 4.469134 5.477121 5.524882 4.868012 4.285958 6.537532 6.469459 7.295954 5.409817 4.865271 6.442559 6.405593 0.000000 6.710700 5.535460 10.994192 5.307802 3.856166 5.098779 6.156985 6.029887 3.242076 5.644391 2.146672 7.609240 1.096368 2.778861 8.561365 8.651364 9.882969 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10.582744 5.554037 11.512935 11.339557 5.614105 4.533344 4.031650 4.734964 4.735049 3.518452 2.106581 1.084920 9.265462 6.574136 7.705053 7.214875 8.885557 7.739104 8.724905 9.328981 8.873859 6.536443 11.910340 11.162788 12.414980 11.736088 12.253166 10.824756 5.541743 6.639824 4.585252 5.826513 4.393143 4.142260 4.104278 2.421661 0.000000 3.772598 5.860014 3.879784 6.351146 7.001996 5.470779 6.517575 6.773112 7.800982 5.007727 9.041986 3.750670 9.860879 9.929174 3.882747 2.920528 2.640993 3.270015 3.397306 2.823493 2.119225 1.085703 7.530727 5.030023 6.450435 5.967361 7.572624 6.183012 6.997883 7.762616 7.484291 4.770562 10.257131 9.441690 10.778694 10.321914 10.845394 9.534428 3.822501 4.948394 3.251318 4.470573 3.435454 3.623423 3.539062 3.074304 1.849960 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:-.5404,.1746,-.2362;.7527,-1.1189,-1.5582;-4.6351,-1.9752,-.5149;2.4964,-1.2257,1.1;3.1492,-.3368,.0699;1.6738,-.1149,.427;2.7861,-1.0243,2.5754;2.2459,-2.6756,.7349;4.1377,.7121,.4057;.6308,-.4219,-.5642;5.2364,1.0365,-.2951;-1.6668,-.0449,-1.1314;5.6736,.3752,-1.576;6.1538,2.1367,.1757;-2.3033,-1.4269,-.9713;-2.7451,.9399,-.7452;-3.9235,.3235,-.5112;-3.7529,-1.129,-.6419;-2.4438,2.3926,-.6756;-5.2321,.9438,-.1332;-5.405,1.2073,1.3449;-4.4831,1.0422,2.2919;3.276,-.8202,-.8917;1.4445,.73,1.0642;2.886,.0276,2.8459;1.9779,-1.4523,3.1762;3.7146,-1.5368,2.8477;1.3726,-3.0618,1.2705;2.0823,-2.8146,-.3335;3.1121,-3.2773,1.0277;3.939,1.2711,1.3165;-1.3265,.1422,-2.1522;5.7489,1.1188,-2.3781;5.0069,-.4191,-1.9115;6.6761,-.0521,-1.4553;6.236,2.9231,-.5841;7.1683,1.7525,.3357;5.8073,2.5918,1.1064;-1.849,-1.9749,-.1421;-2.232,-2.0471,-1.8658;-1.7098,2.5803,.1151;-1.9879,2.7291,-1.6129;-3.3334,2.9886,-.472;-6.0451,.2881,-.4645;-5.3711,1.8883,-.6713;-6.3911,1.5752,1.6213;-4.7033,1.2665,3.3303;-3.484,.6808,2.0684; 0.5454339 0.1120441 0.1085761 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.71D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.43D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639831012986 -965.639831013 1 9.613206082007e+02 -5.794890736902e+03 2.094131325247e+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 4.0768 304.12 0.0007 0.000 78 83 0.12984 79 83 -0.17061 80 83 0.52886 81 83 -0.40504 -965.490009565 2 Singlet-A 4.1073 301.86 0.0166 0.000 82 83 0.70640 3 Singlet-A 4.7166 262.87 0.0048 0.000 79 83 -0.21136 80 83 0.35871 81 83 0.56980 4 Singlet-A 4.9880 248.57 0.1711 0.000 82 84 0.69708 5 Singlet-A 5.2952 234.14 0.3401 0.000 77 83 -0.12473 79 83 0.63053 80 83 0.24846 6 Singlet-A 5.4348 228.13 0.0126 0.000 78 83 0.68399 80 83 -0.13997 7 Singlet-A 5.6122 220.92 0.0173 0.000 82 85 -0.23195 82 86 0.50400 82 87 0.39734 82 88 -0.11076 82 89 0.11062 8 Singlet-A 5.7573 215.35 0.0425 0.000 77 83 0.57765 77 84 0.28057 79 84 -0.19173 9 Singlet-A 5.7963 213.90 0.0325 0.000 77 83 -0.36802 77 84 0.41777 78 84 -0.17622 79 84 -0.32397 81 84 -0.16044 10 Singlet-A 5.8843 210.70 0.0163 0.000 82 85 0.64249 82 87 0.20401 82 88 -0.15350 PT31118.100S 2024-10-10T18:00:53.000 -19.17643 -19.12179 -19.12164 -10.31334 -10.26714 -10.24442 -10.20862 -10.19878 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17587 -10.16824 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11598 -1.04998 -1.03004 -0.88521 -0.87325 -0.80658 -0.80270 -0.76093 -0.74725 -0.73336 -0.71004 -0.69025 -0.68625 -0.68045 -0.67352 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53583 -0.51308 -0.50262 -0.49466 -0.48081 -0.47452 -0.46694 -0.46550 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42544 -0.41602 -0.41427 -0.40798 -0.40052 -0.39720 -0.39309 -0.39056 -0.38497 -0.38166 -0.37841 -0.37699 -0.36850 -0.36418 -0.36252 -0.35699 -0.35150 -0.34194 -0.32770 -0.32141 -0.31964 -0.29761 -0.28221 -0.27055 -0.26714 -0.26364 -0.22741 -0.06237 -0.01801 0.00079 0.00411 0.01105 0.01400 0.01928 0.02146 0.02418 0.02926 0.03325 0.03779 0.04288 0.04385 0.04574 0.05080 0.05300 0.05452 0.05781 0.06164 0.06377 0.06633 0.07051 0.07567 0.07666 0.08086 0.08223 0.08516 0.08966 0.09122 0.09241 0.09538 0.10027 0.10217 0.10880 0.11203 0.11324 0.11829 0.12062 0.12567 0.12793 0.13191 0.13287 0.13357 0.13752 0.13793 0.13965 0.14160 0.14615 0.14700 0.15022 0.15511 0.15709 0.16194 0.16391 0.17077 0.17266 0.17707 0.18048 0.18125 0.18643 0.18700 0.18741 0.19526 0.19773 0.19889 0.19984 0.20112 0.20391 0.20700 0.20905 0.21212 0.21570 0.21760 0.21858 0.22109 0.22278 0.22518 0.22870 0.23274 0.23532 0.23857 0.23972 0.24262 0.24484 0.24637 0.25087 0.25263 0.25392 0.25688 0.26083 0.26134 0.26653 0.26967 0.27119 0.27350 0.27806 0.27880 0.28251 0.28460 0.28577 0.28857 0.29431 0.29557 0.30070 0.30491 0.30833 0.30910 0.31202 0.31789 0.31946 0.32214 0.32940 0.33022 0.33592 0.33785 0.34431 0.35290 0.35537 0.35775 0.35958 0.36552 0.36766 0.37201 0.37712 0.38257 0.39046 0.39391 0.39897 0.40382 0.40496 0.41286 0.42475 0.42908 0.43526 0.43742 0.44351 0.45201 0.46198 0.46454 0.46564 0.47332 0.48142 0.48333 0.49438 0.50351 0.50773 0.51258 0.52083 0.52881 0.53077 0.53431 0.54586 0.54833 0.55145 0.55900 0.56597 0.57006 0.57457 0.57943 0.58397 0.59109 0.59618 0.60219 0.60948 0.61260 0.62002 0.62487 0.62967 0.63078 0.63485 0.63813 0.64259 0.64859 0.65400 0.65819 0.66036 0.66721 0.66934 0.67079 0.67440 0.67999 0.68214 0.68840 0.69296 0.69398 0.69714 0.70259 0.70364 0.70753 0.71723 0.71991 0.72234 0.72478 0.73241 0.73460 0.73801 0.73894 0.74477 0.74728 0.75208 0.75226 0.75785 0.76491 0.76718 0.77348 0.77801 0.79406 0.79677 0.80561 0.80735 0.81381 0.82167 0.83133 0.83476 0.84045 0.84777 0.85257 0.86376 0.87886 0.88308 0.89137 0.89560 0.91396 0.92472 0.93799 0.94690 0.94706 0.95443 0.97048 0.98666 0.98958 1.00461 1.01085 1.02152 1.03333 1.04417 1.05438 1.07299 1.09095 1.09476 1.09599 1.10225 1.11333 1.13035 1.14244 1.14693 1.15382 1.15880 1.16685 1.17009 1.18078 1.18505 1.20816 1.21909 1.23809 1.25131 1.26187 1.27457 1.28089 1.30236 1.32250 1.32353 1.33109 1.33904 1.35566 1.36357 1.37676 1.39581 1.40572 1.40787 1.41536 1.42385 1.43466 1.43932 1.45026 1.46105 1.46295 1.46803 1.46861 1.47335 1.47723 1.47791 1.48459 1.49811 1.50393 1.50696 1.51429 1.52051 1.52547 1.53092 1.53184 1.54682 1.55817 1.56742 1.57767 1.58125 1.58691 1.58896 1.59534 1.59843 1.61320 1.62074 1.62251 1.63004 1.63651 1.64417 1.64816 1.65408 1.65694 1.66504 1.67450 1.67792 1.68190 1.69275 1.69634 1.70356 1.70442 1.71782 1.72188 1.72330 1.72986 1.73711 1.74386 1.75090 1.76095 1.76455 1.76650 1.77298 1.78376 1.78766 1.80141 1.81135 1.81830 1.82707 1.83118 1.83465 1.85170 1.85911 1.86068 1.87535 1.88227 1.89198 1.90200 1.90265 1.91229 1.92358 1.92804 1.94286 1.95380 1.96507 1.97396 1.98191 2.00647 2.01079 2.02068 2.02450 2.04362 2.04761 2.05379 2.06361 2.08151 2.08830 2.09606 2.11118 2.11402 2.12108 2.13032 2.14447 2.15112 2.15638 2.17246 2.17917 2.18160 2.19080 2.19679 2.21351 2.22229 2.23562 2.24092 2.25610 2.27824 2.29400 2.30195 2.31278 2.32584 2.34895 2.35099 2.37149 2.38103 2.39463 2.40221 2.42284 2.43462 2.44192 2.45178 2.45890 2.47141 2.47475 2.48675 2.49062 2.50521 2.51153 2.51613 2.52297 2.53271 2.54036 2.54185 2.55099 2.55382 2.55806 2.56341 2.56779 2.57661 2.57990 2.59226 2.59622 2.60893 2.61310 2.62126 2.63422 2.63888 2.64759 2.65788 2.66718 2.67220 2.67377 2.68386 2.69424 2.70963 2.72728 2.73149 2.73619 2.74532 2.75706 2.76105 2.77165 2.77524 2.78138 2.78469 2.79864 2.82389 2.82996 2.84289 2.85446 2.85710 2.87175 2.87972 2.88421 2.88934 2.89591 2.90355 2.92255 2.92730 2.94016 2.94815 2.95241 2.97034 2.98088 2.98201 3.00547 3.01638 3.04816 3.06051 3.07595 3.08104 3.09039 3.11205 3.12366 3.12928 3.14052 3.16713 3.17360 3.17475 3.19472 3.20718 3.22215 3.23060 3.24560 3.26413 3.29848 3.31229 3.33757 3.34977 3.36098 3.36844 3.45149 3.49693 3.52925 3.54851 3.58425 3.62148 3.65795 3.66858 3.67906 3.70066 3.76849 3.76932 3.78634 3.80289 3.81038 3.81757 3.83137 3.83607 3.84213 3.84620 3.85477 3.85822 3.87196 3.89038 3.92850 3.99175 4.05067 4.08165 4.14792 4.19640 4.21245 4.26864 4.28202 4.30475 4.31604 4.40731 4.44993 4.53926 4.57337 4.59752 5.07468 5.09014 5.11554 5.21424 5.29308 5.40195 5.65883 5.73302 5.89228 23.65283 23.69778 23.77901 23.80783 23.83221 23.86594 23.87699 23.89269 23.91391 23.94155 23.95302 23.97703 23.98907 23.99686 23.99963 24.01796 24.20064 24.24858 24.27286 49.93236 50.01675 50.02350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.096888 -0.350690 -0.452404 0.280840 0.535962 -0.126720 -0.598968 -0.591444 -0.192137 -0.407194 0.151556 -0.485089 -0.775736 -0.646003 -0.120623 0.153886 1.103521 -0.194093 -0.588224 -0.877463 0.041834 -0.501995 0.168894 0.191720 0.153955 0.163280 0.160490 0.159343 0.155835 0.162749 0.139168 0.234541 0.162798 0.152465 0.164580 0.158511 0.160390 0.150870 0.242428 0.223822 0.197527 0.191397 0.178923 0.185262 0.196596 0.165641 0.160597 0.162515 -0.00000 4.0641 5.9577 1.1569 7.3041 -141.5898 -138.3418 -132.4373 -22.4480 5.0852 -6.1201 -4.1335 -0.8855 5.0190 -22.4480 5.0852 -6.1201 146.9663 18.8740 -0.1115 33.9041 138.3173 -13.6283 -6.0398 8.2227 1.2593 4.2333 -11463.1589 -1720.1182 -1263.7077 -590.8320 -125.1835 -101.3696 -33.1524 14.2004 3.3659 -2342.0406 -2102.7855 -486.8628 -35.6619 15.8199 4.2768 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-10T00:00:00.000 0 Electronicspectrum Bioallethrin CONF212 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.639831 RMSD=3.794e-09 PG=C01 [X(C19H26O3)] 0 -0.4241440682 -0.0859041601 0.2704817467 0 0.8001117638 1.6831580859 0.951632478 0 -4.5600423151 1.8575502164 -0.4936263392 0 2.6355994633 0.7060728356 -1.4554413069 0 3.2653238609 0.3565957256 -0.1292713701 0 1.8073247496 -0.0391147902 -0.396177417 0 2.9809840712 -0.0923529606 -2.6982670942 0 2.3491659264 2.1660898667 -1.74627947 0 4.281803597 -0.7060458406 0.0368193261 0 0.7248699356 0.6276466563 0.3442810638 0 5.3598257825 -0.6706081462 0.836943232 0 -1.5851741498 0.4584702567 0.9590211445 0 5.7405072797 0.4834162844 1.727139929 0 6.3108938474 -1.8389547315 0.9006861617 0 -2.2374911945 1.6232392459 0.2116117991 0 -2.6331710339 -0.6286162844 0.9994962251 0 -3.81215399 -0.2044111974 0.4960669927 0 -3.6695294067 1.1711481967 0.0027668634 0 -2.3063548292 -1.9645762901 1.5602119877 0 -5.0963919469 -0.9648179348 0.3835518301 0 -5.212216876 -1.8343281081 -0.8471476873 0 -4.25979107 -2.0584829017 -1.7509231159 0 3.3499934034 1.2051994955 0.5394704557 0 1.6144903898 -1.0807384474 -0.6204732253 0 3.1072233135 -1.1563529949 -2.4944344272 0 2.1879503341 0.0169380904 -3.4443218371 0 3.9102819474 0.2838784405 -3.1383670194 0 1.4894298491 2.2632170623 -2.4172308996 0 2.145371645 2.7394487659 -0.8422330139 0 3.2155575555 2.6126072626 -2.2443578274 0 4.1246846233 -1.6037050448 -0.555652341 0 -1.2785397093 0.7312879373 1.9711241076 0 5.7989237659 0.151911162 2.7705553455 0 5.0496822497 1.3249915446 1.6769949206 0 6.7396458254 0.8489410765 1.4622828853 0 6.3784771421 -2.2269655352 1.9241727936 0 7.3242438438 -1.5288049368 0.6188160012 0 6.0051181681 -2.6553490306 0.2424003977 0 -1.7627638666 1.7817785866 -0.7597858249 0 -2.2080394478 2.5656143914 0.7602510301 0 -1.5417706829 -2.4475431197 0.9427870435 0 -1.8789087123 -1.858945088 2.5631220766 0 -3.1785933078 -2.6167321029 1.6059807071 0 -5.9310450522 -0.2548792787 0.3846431072 0 -5.2393611762 -1.5963046901 1.2676645296 0 -6.1818200816 -2.3136496867 -0.9665707981 0 -4.4392753866 -2.707724673 -2.6014062872 0 -3.2752287108 -1.6070164492 -1.6763172891 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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4241,-.0859,.2705;.8001,1.6832,.9516;-4.56,1.8576,-.4936;2.6356,.7061,-1.4554;3.2653,.3566,-.1293;1.8073,-.0391,-.3962;2.981,-.0924,-2.6983;2.3492,2.1661,-1.7463;4.2818,-.706,.0368;.7249,.6276,.3443;5.3598,-.6706,.8369;-1.5852,.4585,.959;5.7405,.4834,1.7271;6.3109,-1.839,.9007;-2.2375,1.6232,.2116;-2.6332,-.6286,.9995;-3.8122,-.2044,.4961;-3.6695,1.1711,.0028;-2.3064,-1.9646,1.5602;-5.0964,-.9648,.3836;-5.2122,-1.8343,-.8471;-4.2598,-2.0585,-1.7509;3.35,1.2052,.5395;1.6145,-1.0807,-.6205;3.1072,-1.1564,-2.4944;2.1879,.0169,-3.4443;3.9103,.2839,-3.1384;1.4894,2.2632,-2.4172;2.1454,2.7394,-.8422;3.2156,2.6126,-2.2444;4.1247,-1.6037,-.5557;-1.2785,.7313,1.9711;5.7989,.1519,2.7706;5.0497,1.325,1.677;6.7396,.8489,1.4623;6.3785,-2.227,1.9242;7.3242,-1.5288,.6188;6.0051,-2.6553,.2424;-1.7628,1.7818,-.7598;-2.208,2.5656,.7603;-1.5418,-2.4475,.9428;-1.8789,-1.8589,2.5631;-3.1786,-2.6167,1.606;-5.931,-.2549,.3846;-5.2394,-1.5963,1.2677;-6.1818,-2.3136,-.9666;-4.4393,-2.7077,-2.6014;-3.2752,-1.607,-1.6763; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bioallethrin CONF212 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1224 A 1092 A 1092 1562 1224 82 82 1773.8305512088 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 -0.0480782675 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256624 0.000000 4.633199 5.554317 0.000000 3.601120 3.180836 7.350391 0.000000 3.737350 3.000898 7.976338 1.509110 0.000000 2.329394 2.407757 6.644562 1.537330 1.534140 0.000000 4.517567 4.607647 8.095038 1.517033 2.623384 2.584556 0.000000 4.102445 3.148257 7.028620 1.516008 2.593902 2.641836 2.531015 0.000000 4.752380 4.320574 9.221260 2.632662 1.479873 2.599102 3.090218 3.894059 0.000000 1.354561 1.220099 5.490451 2.626031 2.598389 1.471244 3.855587 3.061958 3.811174 0.000000 5.840981 5.132676 10.323070 3.817288 2.525006 3.813087 4.300114 4.876881 1.342977 4.838491 0.000000 1.455480 2.681325 3.594085 4.868867 4.972131 3.686896 5.876135 5.070863 6.052106 2.396420 7.037240 0.000000 6.359945 5.142791 10.626447 4.451837 3.096592 4.500160 5.246971 5.137823 2.529787 5.204778 1.506367 7.365883 0.000000 6.987924 6.540382 11.566569 5.053345 3.893167 5.020300 5.204938 6.224315 2.479305 6.131670 1.507855 8.223713 2.530173 0.000000 2.492562 3.127020 2.438546 5.231374 5.656992 4.415129 6.216360 5.016518 6.925123 3.128001 7.960653 1.529976 8.200273 9.248594 0.000000 2.388681 4.139326 3.481849 5.963896 6.085803 4.691846 6.743869 6.338245 6.982093 3.644714 7.994760 1.510527 8.478477 9.026128 2.418301 0.000000 3.397579 5.004343 2.406349 6.797859 7.127164 5.692272 7.507533 6.972034 8.122481 4.615186 9.190144 2.369215 9.656189 10.262141 2.429153 1.350330 0.000000 3.490613 4.597846 1.229051 6.488244 6.983775 5.623151 7.288439 6.346161 8.169989 4.441033 9.252955 2.401431 9.591414 10.463070 1.516158 2.303619 1.468281 0.000000 2.955593 4.829748 4.889377 6.375692 6.267838 4.945424 7.042430 7.047635 6.878114 4.169704 7.808188 2.598593 8.412641 8.643363 3.833521 1.485261 2.549121 3.757213 0.000000 4.755541 6.488702 3.003810 8.121420 8.481003 7.009009 8.689235 8.353149 9.388170 6.035278 10.470177 3.832175 11.015489 11.452411 3.860171 2.561226 1.496711 2.596784 3.188786 0.000000 5.218402 7.194193 3.765671 8.271147 8.785453 7.259485 8.578442 8.601528 9.601606 6.536805 10.768402 4.655600 11.487431 11.654914 4.682386 3.393422 2.533975 3.483551 3.775762 1.511319 0.000000 4.763332 6.848817 4.123865 7.434816 8.067820 6.536289 7.562536 7.843810 8.830852 6.037551 10.057847 4.564255 10.888716 10.900395 4.636412 3.500745 2.947359 3.722144 3.845562 2.540076 1.331980 0.000000 3.997927 2.626827 8.003844 2.176961 1.083749 2.191707 3.507528 2.673877 2.184900 2.694984 2.765243 5.008943 2.765156 4.261958 5.612685 6.274772 7.299674 7.040093 6.563815 8.722082 9.190913 8.591062 0.000000 2.437114 3.282355 6.839187 2.220930 2.243314 1.082808 2.676086 3.514126 2.772542 2.154241 4.039778 3.886106 4.998188 4.994499 4.779291 4.568517 5.609196 5.777568 4.572700 6.786564 6.871915 6.061442 3.095634 0.000000 4.610984 5.026029 8.477842 2.184162 2.812118 2.709362 1.090679 3.488985 2.826599 4.112976 4.050709 6.045875 5.238771 4.717658 6.604150 6.740785 7.597834 7.587994 6.811770 8.695907 8.508013 7.459192 3.852330 2.397019 0.000000 4.542398 4.901714 7.591433 2.151962 3.502237 3.072328 1.094278 2.743755 4.126169 4.106955 5.372406 5.815569 6.291445 6.270733 5.960754 6.588435 7.181707 6.893815 7.012171 8.287225 8.058224 6.982001 4.316585 3.083484 1.767473 0.000000 5.526684 5.325339 9.012075 2.152975 3.078297 3.470786 1.094912 2.813843 3.346608 4.732216 4.337662 6.857048 5.202182 5.155900 7.128209 7.795597 8.548892 8.252727 8.110411 9.751068 9.641394 8.611722 3.832655 3.670508 1.770260 1.769546 0.000000 4.050177 3.487244 6.360891 2.159500 3.467530 3.080008 2.802218 1.094877 4.757755 3.299332 5.846105 4.910130 6.197996 7.147230 4.605467 6.085439 6.533245 5.802057 6.935580 7.850964 8.010437 7.223199 3.650093 3.798160 3.783738 2.566830 3.209103 0.000000 3.977834 2.478594 6.772138 2.179671 2.727746 2.834371 3.487436 1.089758 4.148314 2.808086 4.978035 4.729096 4.961488 6.430484 4.643921 6.129462 6.778604 6.081666 6.907783 8.226012 8.663346 8.054314 2.390427 3.863268 4.339608 3.766264 3.796968 1.771348 0.000000 5.182066 4.112494 8.005943 2.143272 3.092839 3.525694 2.752793 1.094575 4.165826 4.104223 4.987164 6.160273 5.165425 6.268079 6.061879 7.432075 8.051972 7.384565 8.118921 9.422971 9.630930 8.828556 3.122270 4.340647 3.778801 3.038649 2.589377 1.769598 1.768429 0.000000 4.866011 4.912042 9.349258 2.891724 2.182448 2.800631 2.860600 4.333753 1.086969 4.165039 2.082202 6.256939 3.489713 2.637380 7.174897 7.002706 8.127579 8.292250 6.779777 9.290777 9.344297 8.481446 3.112778 2.564911 2.234777 3.836904 3.206143 5.036182 4.781505 4.632011 0.000000 2.071227 2.503240 4.255787 5.202160 5.019836 3.964870 6.373785 5.388691 6.060106 2.582830 6.878923 1.092157 7.027659 8.084027 2.193410 2.151378 3.077422 3.128057 2.914264 4.469134 5.477121 5.524882 4.868012 4.285958 6.537532 6.469459 7.295954 5.409817 4.865271 6.442559 6.405593 0.000000 6.710700 5.535460 10.994192 5.307802 3.856166 5.098779 6.156985 6.029887 3.242076 5.644391 2.146672 7.609240 1.096368 2.778861 8.561365 8.651364 9.882969 9.917212 8.464041 11.209495 11.759173 11.247549 3.476265 5.525213 6.056148 7.189023 6.204816 7.066999 5.752915 6.154524 4.116907 7.145996 0.000000 5.825091 4.325885 9.866206 4.002876 2.717411 4.083101 5.042945 4.440613 2.721199 4.578910 2.187303 6.729611 1.089955 3.493403 7.439032 7.956244 9.070050 8.879829 8.058919 10.481367 11.029922 10.481642 2.048720 4.781887 5.227910 6.010690 5.056665 5.506210 4.096611 4.516522 3.797051 6.362813 1.770128 0.000000 7.322173 6.019530 11.511986 5.037531 3.853098 5.345120 5.685398 5.595182 3.238969 6.121799 2.145689 8.349154 1.096374 2.779209 9.096851 9.499844 10.648174 10.515937 9.473943 12.022694 12.465168 11.822243 3.531040 5.859075 5.733351 6.744252 5.430523 6.679489 5.476511 5.410074 4.114068 8.035176 1.755672 1.768814 0.000000 7.320826 6.881356 11.923935 5.833836 4.536865 5.573702 6.120987 7.000465 3.204893 6.527491 2.154522 8.459481 2.791415 1.096652 9.591238 9.198889 10.487096 10.779676 8.696414 11.646422 11.923866 11.256441 4.782141 5.521289 5.601018 7.170520 6.166493 7.931728 7.087838 7.127564 3.408455 8.208738 2.590618 3.800420 3.131292 0.000000 7.889285 7.279545 12.407304 5.592907 4.537533 5.803946 5.650694 6.633048 3.205011 6.948193 2.154767 9.134699 2.790276 1.096596 10.076109 10.005267 11.215545 11.337209 9.686308 12.435659 12.625579 11.835797 4.824494 5.859854 5.254932 6.729036 5.390490 7.592237 6.868287 6.498489 3.409130 8.996924 3.127521 3.799675 2.589762 1.756661 0.000000 6.923745 6.813057 11.512194 5.053264 4.088572 4.987377 4.935774 6.369231 2.609954 6.218477 2.170041 8.235409 3.482286 1.092400 9.286973 8.905104 10.121772 10.406647 8.443600 11.230376 11.299991 10.473679 4.694867 4.743581 4.258527 5.941701 4.945400 7.187306 6.721452 6.458868 2.297580 8.216415 3.783490 4.337514 3.782551 1.775181 1.775073 0.000000 2.518252 3.083344 2.810934 4.581122 5.264063 4.024102 5.456485 4.246037 6.584880 2.956232 7.700326 2.176461 8.010594 9.002823 1.092755 3.108486 3.118031 2.142454 4.439939 4.468119 4.998258 4.686695 5.306675 4.429363 5.946293 5.092105 6.331256 3.681803 4.024606 5.260980 6.794499 2.965784 8.502876 7.249550 8.837349 9.463269 9.769044 9.001804 0.000000 3.233065 3.140753 2.757804 5.641633 5.968980 4.923930 6.778798 5.216362 7.303778 3.539874 8.231136 2.206247 8.273441 9.591255 1.090845 3.231267 3.211856 2.157376 4.601329 4.576946 5.564917 5.647828 5.726360 5.460222 7.259341 6.595370 7.605222 4.884579 4.642237 6.200426 7.695338 2.386407 8.601090 7.419844 9.137882 9.902111 10.375389 9.745901 1.767252 0.000000 2.697855 4.748388 5.450420 5.757362 5.667509 4.337026 6.265741 6.607274 6.145536 3.866867 7.127463 2.906383 7.889062 7.876325 4.194033 2.121996 3.222707 4.301851 1.095016 3.891857 4.129416 3.846437 6.118378 3.778084 5.924087 6.263482 7.337667 6.532163 6.609554 7.641674 5.921664 3.351378 7.998981 7.630094 8.928524 7.983865 8.919375 7.582167 4.564510 5.060532 0.000000 3.242871 4.724462 5.508587 6.565741 6.214558 5.065329 7.377101 7.255926 6.757644 4.229191 7.535988 2.833696 8.015050 8.356851 4.217083 2.127803 3.278359 4.352379 1.095307 3.987755 4.768804 4.931471 6.389489 4.790065 7.136808 7.493174 8.403178 7.289845 6.995463 8.310248 6.770158 2.724007 7.939501 7.676461 9.100768 8.290242 9.412085 8.256990 4.930525 4.789092 1.756586 0.000000 3.971856 5.894686 5.131857 7.363299 7.305878 5.959205 7.927133 8.041714 7.859422 5.230192 8.791099 3.523409 9.443302 9.547395 4.561501 2.148933 2.729945 4.142385 1.090047 2.810890 3.281100 3.570635 7.639833 5.503637 7.645757 7.825699 9.009691 7.860698 7.938956 9.113521 7.683538 3.866881 9.466648 9.123966 10.507284 9.570306 10.605077 9.284471 5.191177 5.339845 1.774159 1.783127 0.000000 5.510675 7.027513 2.667089 8.814575 9.230992 7.780656 9.431597 8.886159 10.228725 6.714290 11.307571 4.441325 11.771683 12.354783 4.147241 3.375455 2.122419 2.700710 4.176530 1.095746 2.128070 3.256796 9.396461 7.656854 9.528486 8.980698 10.466784 8.321944 8.700559 9.939540 10.189268 5.013507 11.977071 11.168820 12.764252 12.561195 13.318424 12.175980 4.778312 4.685834 4.938120 4.872228 3.827010 0.000000 5.144123 6.879679 3.936081 8.644724 8.837133 7.406011 9.250111 8.990284 9.641583 6.432002 10.648249 4.203623 11.184537 11.558631 4.526802 2.792949 2.137674 3.423906 2.970477 1.095843 2.128338 3.207029 9.063978 7.127844 9.165829 8.942613 10.327835 8.587840 8.819564 10.076452 9.539911 4.647650 11.276465 10.703548 12.227580 11.653450 12.580530 11.340682 5.254401 5.173775 3.808192 3.611071 2.324327 1.748592 0.000000 6.296347 8.270511 4.500305 9.332985 9.852909 8.326181 9.585923 9.667147 10.633842 7.620494 11.796688 5.702781 12.538802 12.640407 5.696046 4.392911 3.493353 4.403980 4.639581 2.195526 1.088183 2.091534 10.271608 7.900779 9.484726 9.034597 10.644922 9.049873 9.741221 10.686976 10.339096 6.476408 12.789970 12.098545 13.522780 12.888948 13.621424 12.251524 6.028545 6.525340 5.019326 5.583953 3.966012 2.475319 2.528759 0.000000 5.589541 7.704227 5.029817 7.938583 8.652304 7.141745 7.868278 8.400491 9.328675 6.816903 10.582744 5.554037 11.512935 11.339557 5.614105 4.533344 4.031650 4.734964 4.735049 3.518452 2.106581 1.084920 9.265462 6.574136 7.705053 7.214875 8.885557 7.739104 8.724905 9.328981 8.873859 6.536443 11.910340 11.162788 12.414980 11.736088 12.253166 10.824756 5.541743 6.639824 4.585252 5.826513 4.393143 4.142260 4.104278 2.421661 0.000000 3.772598 5.860014 3.879784 6.351146 7.001996 5.470779 6.517575 6.773112 7.800982 5.007727 9.041986 3.750670 9.860879 9.929174 3.882747 2.920528 2.640993 3.270015 3.397306 2.823493 2.119225 1.085703 7.530727 5.030023 6.450435 5.967361 7.572624 6.183012 6.997883 7.762616 7.484291 4.770562 10.257131 9.441690 10.778694 10.321914 10.845394 9.534428 3.822501 4.948394 3.251318 4.470573 3.435454 3.623423 3.539062 3.074304 1.849960 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:-.5404,.1746,-.2362;.7527,-1.1189,-1.5582;-4.6351,-1.9752,-.5149;2.4964,-1.2257,1.1;3.1492,-.3368,.0699;1.6738,-.1149,.427;2.7861,-1.0243,2.5754;2.2459,-2.6756,.7349;4.1377,.7121,.4057;.6308,-.4219,-.5642;5.2364,1.0365,-.2951;-1.6668,-.0449,-1.1314;5.6736,.3752,-1.576;6.1538,2.1367,.1757;-2.3033,-1.4269,-.9713;-2.7451,.9399,-.7452;-3.9235,.3235,-.5112;-3.7529,-1.129,-.6419;-2.4438,2.3926,-.6756;-5.2321,.9438,-.1332;-5.405,1.2073,1.3449;-4.4831,1.0422,2.2919;3.276,-.8202,-.8917;1.4445,.73,1.0642;2.886,.0276,2.8459;1.9779,-1.4523,3.1762;3.7146,-1.5368,2.8477;1.3726,-3.0618,1.2705;2.0823,-2.8146,-.3335;3.1121,-3.2773,1.0277;3.939,1.2711,1.3165;-1.3265,.1422,-2.1522;5.7489,1.1188,-2.3781;5.0069,-.4191,-1.9115;6.6761,-.0521,-1.4553;6.236,2.9231,-.5841;7.1683,1.7525,.3357;5.8073,2.5918,1.1064;-1.849,-1.9749,-.1421;-2.232,-2.0471,-1.8658;-1.7098,2.5803,.1151;-1.9879,2.7291,-1.6129;-3.3334,2.9886,-.472;-6.0451,.2881,-.4645;-5.3711,1.8883,-.6713;-6.3911,1.5752,1.6213;-4.7033,1.2665,3.3303;-3.484,.6808,2.0684; 0.5454339 0.1120441 0.1085761 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1092 RedAO= T EigKep= 1.23D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 9.90D-07 NBFU= 1090 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1172 1172 1172 1172 1172 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.646646935491 -965.702374146231 -0.055727210740 -965.702428219636 -0.000054073405 -965.702582405239 -0.000154185604 -965.702600784330 -0.000018379091 -965.702604132092 -0.000003347762 -965.702604238102 -0.000000106010 -965.702604267668 -0.000000029566 -965.702604268368 -0.000000000700 -965.702604268537 -0.000000000169 -965.702604268470 0.000000000067 -965.702604268 11 9.610727978517e+02 -5.794947951846e+03 2.094373577285e+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. PT27386.400S 2024-10-10T19:52:00.000 -19.17541 -19.12051 -19.11975 -10.30977 -10.26450 -10.24229 -10.20723 -10.19774 -10.18575 -10.18468 -10.18294 -10.17750 -10.17676 -10.17614 -10.17525 -10.16695 -10.16011 -10.15851 -10.15528 -10.15444 -10.15388 -10.15373 -1.11185 -1.04631 -1.02619 -0.88348 -0.87105 -0.80551 -0.80142 -0.75965 -0.74566 -0.73227 -0.70876 -0.68948 -0.68564 -0.67912 -0.67222 -0.63024 -0.57721 -0.56544 -0.56059 -0.55113 -0.53488 -0.51181 -0.50149 -0.49310 -0.47976 -0.47368 -0.46588 -0.46432 -0.46089 -0.44804 -0.44353 -0.42946 -0.42688 -0.42487 -0.41545 -0.41353 -0.40682 -0.39982 -0.39658 -0.39221 -0.38957 -0.38423 -0.38090 -0.37820 -0.37642 -0.36804 -0.36338 -0.36180 -0.35623 -0.35096 -0.34100 -0.32714 -0.32043 -0.31932 -0.29661 -0.28181 -0.27003 -0.26656 -0.26342 -0.22737 -0.06154 -0.01692 0.00021 0.00307 0.00986 0.01345 0.01805 0.02016 0.02348 0.02848 0.03201 0.03703 0.04161 0.04262 0.04496 0.04951 0.05196 0.05344 0.05677 0.06075 0.06244 0.06473 0.06920 0.07406 0.07526 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0.93917 0.94508 0.95310 0.97082 0.97416 0.98031 0.98239 0.99224 0.99606 0.99931 1.00435 1.00715 1.01191 1.01744 1.02216 1.02766 1.03020 1.03582 1.03913 1.04536 1.04927 1.05175 1.06157 1.06696 1.07432 1.07543 1.07960 1.08329 1.08600 1.09428 1.09485 1.10510 1.10853 1.11942 1.12127 1.12374 1.12618 1.12820 1.12941 1.13454 1.13813 1.14225 1.14440 1.14918 1.15201 1.15563 1.15777 1.16066 1.16644 1.18017 1.18092 1.18142 1.18513 1.18776 1.19569 1.19681 1.20115 1.21103 1.21587 1.21907 1.22416 1.23078 1.23287 1.23561 1.24167 1.24312 1.24990 1.25465 1.25826 1.26282 1.26767 1.27202 1.27477 1.27865 1.28446 1.28829 1.29073 1.29595 1.29970 1.30602 1.30919 1.31554 1.31758 1.32074 1.32968 1.33570 1.33797 1.34516 1.34800 1.35229 1.35738 1.35836 1.36108 1.36556 1.37054 1.37231 1.37595 1.38491 1.38897 1.39079 1.39307 1.39901 1.40149 1.40388 1.40885 1.41746 1.42417 1.42639 1.42900 1.44176 1.44583 1.44938 1.45479 1.45886 1.46273 1.46450 1.47411 1.47513 1.47984 1.48571 1.48773 1.49496 1.50399 1.50651 1.51364 1.52150 1.52653 1.52870 1.53390 1.53589 1.54353 1.55102 1.55371 1.55671 1.56439 1.57310 1.57428 1.57911 1.58848 1.59300 1.59487 1.60250 1.60783 1.61382 1.62071 1.62774 1.63607 1.64295 1.65321 1.65473 1.65826 1.66434 1.66803 1.68040 1.68085 1.69252 1.69407 1.70028 1.71190 1.71650 1.72357 1.73535 1.74063 1.74783 1.75489 1.75886 1.76829 1.77728 1.78408 1.79121 1.79713 1.81859 1.82550 1.83269 1.84295 1.85113 1.85206 1.86183 1.86946 1.87777 1.88796 1.89167 1.89661 1.90397 1.91426 1.92161 1.93426 1.93929 1.94679 1.95394 1.96223 1.97106 1.97725 1.99065 1.99296 1.99702 2.00797 2.01276 2.01601 2.02758 2.03408 2.03723 2.05073 2.05713 2.06478 2.08687 2.09321 2.09716 2.10157 2.11556 2.12631 2.13318 2.14237 2.15170 2.15725 2.16895 2.17649 2.18497 2.18989 2.19432 2.20436 2.21648 2.22224 2.22791 2.23651 2.24141 2.24793 2.26809 2.27349 2.28465 2.28499 2.29634 2.30456 2.32139 2.32765 2.34153 2.34424 2.37092 2.37857 2.38515 2.39121 2.39797 2.41155 2.42854 2.43077 2.44157 2.46395 2.46857 2.48495 2.50309 2.50830 2.52806 2.53316 2.54030 2.55492 2.59081 2.59666 2.60347 2.61457 2.64496 2.65830 2.67750 2.69107 2.70198 2.70686 2.71721 2.75011 2.77257 2.78549 2.79694 2.80180 2.81132 2.81617 2.82435 2.82929 2.83561 2.84025 2.84910 2.86217 2.87237 2.87620 2.88005 2.88533 2.89004 2.89862 2.90670 2.91799 2.92030 2.92237 2.92930 2.93382 2.94864 2.95603 2.96224 2.96291 2.96855 2.97422 2.98015 2.98582 2.98917 2.99043 2.99897 3.00427 3.00751 3.01145 3.01857 3.02294 3.02989 3.03235 3.04469 3.04747 3.04835 3.06119 3.06866 3.07218 3.07705 3.08706 3.09256 3.09837 3.10481 3.11074 3.11850 3.13823 3.14048 3.14895 3.15519 3.16467 3.17277 3.18406 3.18908 3.19612 3.20356 3.21058 3.21411 3.22025 3.22167 3.23018 3.23284 3.24093 3.25009 3.25097 3.26030 3.26377 3.26908 3.27265 3.27893 3.28891 3.29084 3.29759 3.30344 3.30749 3.31141 3.32364 3.32692 3.33834 3.34039 3.34599 3.35253 3.36256 3.36827 3.37625 3.37925 3.38310 3.39155 3.39565 3.40259 3.40704 3.42356 3.42690 3.43202 3.44590 3.45783 3.47483 3.48915 3.49573 3.50694 3.51494 3.52084 3.52530 3.53382 3.54383 3.55391 3.56175 3.56750 3.57295 3.57811 3.58295 3.59286 3.60583 3.62443 3.62978 3.63317 3.64544 3.65510 3.65723 3.66717 3.67873 3.69180 3.69714 3.70119 3.70425 3.71207 3.71961 3.72885 3.73625 3.74945 3.76280 3.76868 3.77627 3.77997 3.79943 3.80499 3.80763 3.82640 3.83557 3.84127 3.86555 3.86719 3.88434 3.89445 3.90498 3.91150 3.92645 3.93340 3.94544 3.94786 3.95529 3.95876 3.97054 3.98790 3.99735 4.00587 4.01529 4.03111 4.04104 4.05441 4.06746 4.07752 4.08476 4.09474 4.12521 4.12797 4.13194 4.13540 4.15889 4.16454 4.17155 4.18884 4.19374 4.21095 4.24242 4.25368 4.26102 4.26312 4.28653 4.29104 4.29681 4.30886 4.31361 4.32497 4.33204 4.33614 4.34499 4.35178 4.35846 4.36081 4.36605 4.36829 4.37213 4.37729 4.38305 4.38798 4.39377 4.40100 4.40577 4.41078 4.41533 4.42430 4.42673 4.43540 4.44860 4.45874 4.46066 4.46629 4.46886 4.47363 4.50278 4.50622 4.50879 4.51928 4.52332 4.52888 4.53683 4.54149 4.54942 4.55052 4.56729 4.56917 4.57891 4.58396 4.59295 4.59901 4.60309 4.62448 4.63204 4.65139 4.65277 4.66113 4.66933 4.67329 4.68327 4.70366 4.70826 4.73043 4.73587 4.75702 4.76473 4.76545 4.77258 4.78739 4.79263 4.79775 4.81220 4.81875 4.83899 4.85090 4.86980 4.89150 4.90436 4.91667 4.95091 4.97848 4.98257 5.00304 5.02630 5.09334 5.10373 5.10754 5.11337 5.12805 5.18596 5.22791 5.23792 5.29105 5.31784 5.33256 5.36755 5.38646 5.40848 5.41982 5.44887 5.47700 5.48673 5.50081 5.53863 5.54429 5.55573 5.56537 5.57351 5.58695 5.60304 5.62064 5.64885 5.68089 5.69029 5.69748 5.71718 5.73143 5.74043 5.75057 5.75736 5.76230 5.76891 5.78189 5.79430 5.80260 5.81946 5.82014 5.82682 5.83162 5.84717 5.86113 5.86416 5.88303 5.89660 5.91249 5.92280 6.00132 6.03595 6.12434 6.12975 6.16196 6.18419 6.29240 6.33907 6.44822 6.59580 6.63170 6.70686 6.94264 7.09157 7.10515 7.13375 7.14148 7.17407 7.18539 7.19413 7.20105 7.22936 7.23283 7.23589 7.26140 7.27719 7.28921 7.29267 7.30158 7.30661 7.31115 7.33756 7.35137 7.36827 7.37098 7.37724 7.40030 7.41303 7.42652 7.44092 7.44931 7.46154 7.47617 7.48678 7.49291 7.50144 7.50608 7.57101 7.58044 7.59127 7.60673 7.61848 7.64696 7.65538 7.67103 7.68161 7.69823 7.71690 7.72296 7.73943 7.76203 7.77664 7.78727 7.79280 7.81474 7.83207 7.83821 7.86046 7.88011 7.92577 7.93474 7.94583 7.96762 7.99621 8.02345 8.03077 8.05131 8.05595 8.06423 8.09367 8.10443 8.10968 8.11437 8.13154 8.14053 8.14333 8.15724 8.16793 8.18873 8.21429 8.24126 8.28187 8.31353 8.33952 8.40695 8.41409 8.44226 8.45480 8.48779 8.61007 8.61693 8.62710 8.65320 8.70474 8.74399 8.76233 8.87375 9.04100 9.32419 14.40134 14.43237 14.44938 14.45558 14.47188 14.49300 14.59348 14.66347 14.69014 14.79791 14.80381 14.98003 15.03941 15.08360 15.24142 24.15798 24.24030 24.25922 24.34024 24.44957 24.45429 24.45742 24.52403 24.53284 24.57130 24.59733 24.66670 24.68004 24.76596 25.10719 25.15093 25.66992 25.72617 25.76848 50.26302 50.41129 50.49125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.505036 -0.805250 -0.899169 0.367406 0.237333 -0.245671 -0.512268 -0.558713 -0.649296 0.436873 0.448812 0.245407 -0.563625 -0.584236 -0.002816 0.190368 0.656023 0.033182 -0.528465 -0.315487 -0.278559 -0.464420 0.147302 0.136673 0.161963 0.152424 0.154248 0.156804 0.167725 0.149579 0.153418 0.161417 0.165223 0.164947 0.167078 0.167335 0.169290 0.141576 0.220812 0.174749 0.190846 0.179258 0.155443 0.161834 0.173938 0.150490 0.170279 0.202957 -0.00000 3.9917 5.9841 1.1854 7.2903 -141.4020 -138.1975 -132.3407 -22.4594 5.0808 -6.1872 -4.0886 -0.8841 4.9727 -22.4594 5.0808 -6.1872 143.9794 18.9073 -0.8346 33.1010 136.4575 -14.2010 -6.3717 8.0408 1.0187 4.2934 -11453.3932 -1720.0833 -1264.6750 -589.2564 -118.3410 -100.4005 -33.2015 15.5117 3.0561 -2339.5601 -2103.0582 -486.6127 -38.2951 15.4585 4.6528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-10T00:00:00.000 0 Single Point Bioallethrin CONF212 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7026043 RMSD=4.255e-09 Dipole=1.623448,-2.2827777,0.6164245 Quadrupole=-3.299044,-2.6059308,5.9049748,13.54964,-10.7011602,-1.2427706 PG=C01[X(C19H26O3)] 0 -0.4241440682 -0.0859041601 0.2704817467 0 0.8001117638 1.6831580859 0.951632478 0 -4.5600423151 1.8575502164 -0.4936263392 0 2.6355994633 0.7060728356 -1.4554413069 0 3.2653238609 0.3565957256 -0.1292713701 0 1.8073247496 -0.0391147902 -0.396177417 0 2.9809840712 -0.0923529606 -2.6982670942 0 2.3491659264 2.1660898667 -1.74627947 0 4.281803597 -0.7060458406 0.0368193261 0 0.7248699356 0.6276466563 0.3442810638 0 5.3598257825 -0.6706081462 0.836943232 0 -1.5851741498 0.4584702567 0.9590211445 0 5.7405072797 0.4834162844 1.727139929 0 6.3108938474 -1.8389547315 0.9006861617 0 -2.2374911945 1.6232392459 0.2116117991 0 -2.6331710339 -0.6286162844 0.9994962251 0 -3.81215399 -0.2044111974 0.4960669927 0 -3.6695294067 1.1711481967 0.0027668634 0 -2.3063548292 -1.9645762901 1.5602119877 0 -5.0963919469 -0.9648179348 0.3835518301 0 -5.212216876 -1.8343281081 -0.8471476873 0 -4.25979107 -2.0584829017 -1.7509231159 0 3.3499934034 1.2051994955 0.5394704557 0 1.6144903898 -1.0807384474 -0.6204732253 0 3.1072233135 -1.1563529949 -2.4944344272 0 2.1879503341 0.0169380904 -3.4443218371 0 3.9102819474 0.2838784405 -3.1383670194 0 1.4894298491 2.2632170623 -2.4172308996 0 2.145371645 2.7394487659 -0.8422330139 0 3.2155575555 2.6126072626 -2.2443578274 0 4.1246846233 -1.6037050448 -0.555652341 0 -1.2785397093 0.7312879373 1.9711241076 0 5.7989237659 0.151911162 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