Gaussian 16 GINC-GARGANTILLA APULGAR Optimization bicyclopyrone CONF1474 octanol EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 104 104 736 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H20F3NO5)] C1[X(C19H20F3NO5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 379.2022095999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0532,-2.7874,-1.1188;-4.6173,-2.5456,.9755;-5.542,-.9458,-.1152;3.0115,1.3807,-1.8387;.7309,-1.8165,.7508;.5437,1.2786,-2.0199;-.2852,1.8373,.9222;2.1103,3.3114,.4892;-2.7756,-.5729,.4193;4.2277,-.0544,-.4043;3.1017,-1.6435,.9023;4.1359,-1.5655,-.2158;4.3644,.4576,1.0485;3.5927,-.5683,1.901;2.9332,.4227,-.9705;1.7411,-1.2457,.375;1.7201,-.1345,-.5751;.5082,.3814,-1.1699;-.8291,-.2351,-.8982;-1.5861,-.0244,.2602;-1.3764,-1.0165,-1.9007;-1.0988,.8062,1.408;-2.6205,-1.6059,-1.7204;-3.2692,-1.3528,-.5304;-4.6248,-1.9163,-.2028;.3962,2.5263,1.9458;1.0959,3.7263,1.3691;2.7901,4.3925,-.0971;5.0482,.2723,-1.0434;3.021,-2.6293,1.3603;3.8449,-2.0996,-1.1222;5.0962,-1.9651,.1158;5.4225,.4698,1.3107;3.9945,1.4752,1.1685;2.7715,-.1176,2.4608;4.2506,-1.0364,2.6335;-.8291,-1.1904,-2.8188;-1.9637,1.1994,1.9563;-.5507,.1573,2.1063;-3.0466,-2.229,-2.4935;1.1141,1.8635,2.449;-.306,2.8792,2.712;.3687,4.372,.8569;1.5106,4.3109,2.2019;2.133,4.9927,-.7378;3.2291,5.0602,.6542;3.5979,3.995,-.7102;2.0699,1.6012,-2.1245; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5070188/Gau-35292.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5070188/" chk=/home/apulgar/almacen/pesticidas/27_herbicides/bicyclopyrone/gaussian/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bicyclopyrone CONF1474 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 19 19 16 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 2 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 -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 R50 1 2 3 4 4 5 6 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 13 13 13 14 14 15 16 17 18 19 19 20 21 21 22 22 23 23 24 26 26 26 27 27 28 28 28 25 25 25 15 48 16 18 22 26 27 28 20 24 12 13 15 29 12 14 16 30 31 32 14 33 34 35 36 17 17 18 19 20 21 22 23 37 38 39 24 40 25 27 41 42 43 44 45 46 47 1.3348 1.3358 1.3382 1.2953 1.0084 1.2196 1.2365 1.4004 1.4095 1.4055 1.4052 1.3194 1.3244 1.5257 1.5464 1.4913 1.0901 1.5251 1.5474 1.5124 1.09 1.0915 1.0917 1.541 1.0903 1.0894 1.0913 1.0902 1.3923 1.4622 1.4452 1.4974 1.3998 1.3839 1.4983 1.3884 1.0828 1.097 1.0996 1.3788 1.0805 1.5041 1.504 1.0991 1.0975 1.0991 1.0988 1.0965 1.0968 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 15 22 27 20 12 12 12 13 13 15 12 12 12 14 14 16 10 10 10 11 11 31 10 10 10 14 14 33 11 11 11 13 13 35 4 4 10 5 5 11 15 15 16 6 6 17 18 18 20 9 9 19 19 19 23 7 7 7 20 20 38 21 21 24 9 9 23 1 1 1 2 2 3 7 7 7 27 27 41 8 8 8 26 26 43 8 8 8 45 45 46 4 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 48 26 28 24 13 15 29 15 29 29 14 16 30 16 30 30 11 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 10 17 17 11 17 17 16 18 18 17 19 19 20 21 21 19 22 22 23 37 37 20 38 39 38 39 39 24 40 40 23 25 25 2 3 24 3 24 24 27 41 42 41 42 42 26 43 44 43 44 44 45 46 47 46 47 47 107.1722 112.8798 112.5372 119.6277 102.5405 108.1512 114.4944 109.1152 112.6474 109.5662 102.8539 109.9379 113.8604 109.132 112.3763 108.5274 100.4889 113.4569 110.3112 113.7638 110.8015 107.92 104.7779 108.3855 112.5051 111.1293 113.0123 107.0085 105.3341 112.2925 109.0766 112.683 110.8113 106.6632 116.0169 122.6151 121.3674 120.9717 122.9547 116.0618 118.4342 118.0966 123.4172 121.1922 116.6823 121.8246 124.8302 117.0162 118.0743 121.652 115.5492 122.7867 119.9992 120.328 119.658 109.3524 111.5655 111.422 108.9789 108.7543 106.68 117.1137 120.3486 122.5371 123.48 113.5977 122.9089 107.4369 107.355 112.5948 106.7246 111.3223 111.1173 109.661 110.7034 110.789 110.6552 107.9839 106.9855 109.897 111.0458 111.0477 109.8541 108.0314 106.876 112.026 112.1001 108.2296 107.8706 108.3747 108.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 48 48 26 26 26 22 22 22 28 28 28 27 27 27 24 24 20 20 13 13 13 15 15 15 29 29 29 12 12 12 15 15 15 29 29 29 12 12 13 13 29 29 14 14 14 16 16 16 30 30 30 12 12 12 16 16 16 30 30 30 12 12 14 14 30 30 10 10 10 33 33 33 34 34 34 4 4 10 10 5 5 11 11 15 15 16 16 6 6 17 17 18 18 21 21 18 18 20 20 9 9 9 19 19 19 19 19 37 37 21 21 40 40 9 9 9 23 23 23 7 7 7 41 41 41 42 42 42 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 15 15 22 22 22 26 26 26 27 27 27 28 28 28 20 20 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 10 17 20 38 39 27 41 42 26 43 44 45 46 47 19 22 23 25 11 31 32 11 31 32 11 31 32 14 33 34 14 33 34 14 33 34 4 17 4 17 4 17 10 31 32 10 31 32 10 31 32 13 35 36 13 35 36 13 35 36 5 17 5 17 5 17 11 35 36 11 35 36 11 35 36 16 18 16 18 15 18 15 18 6 19 6 19 20 21 20 21 9 22 9 22 23 37 23 37 7 38 39 7 38 39 24 40 24 40 9 25 9 25 1 2 3 1 2 3 8 43 44 8 43 44 8 43 44 -179.5468 0.1804 -169.8688 69.5035 -49.6138 -172.3695 65.2546 -53.2693 179.1853 57.4317 -61.3424 -64.2537 57.1828 176.3229 0.5774 -178.1918 -1.8896 179.4062 47.2565 169.064 -69.7209 -67.9552 53.8524 175.0675 169.5886 -68.6038 52.6112 -30.4932 88.2274 -153.6496 84.017 -157.2624 -39.1394 -154.0684 -35.3478 82.7752 -143.049 37.2202 106.1296 -73.6012 -17.6284 162.6408 -45.8216 -167.412 70.7917 70.3063 -51.2841 -173.0804 -167.6848 70.7249 -51.0715 26.964 149.9605 -92.025 -89.7395 33.257 151.2716 149.827 -87.1766 30.838 142.1014 -39.1067 -105.7925 72.9994 16.9747 -164.2334 2.1661 -120.5801 119.9913 -114.6839 122.5698 3.1412 124.9949 2.2486 -117.18 177.7846 0.3158 -2.5026 -179.9714 -178.1036 -0.7788 3.1308 -179.5444 1.0131 174.5023 -176.3202 -2.831 -107.3532 69.335 78.8789 -104.4329 178.1755 -3.1453 1.5194 -179.8015 -179.288 2.1141 -2.3688 179.0334 -148.8774 -26.685 89.2478 32.3688 154.5612 -89.506 1.1857 -179.0931 179.793 -0.4858 0.9917 179.5773 -178.723 -0.1374 -174.6435 -53.9227 64.8875 6.6439 127.3647 -113.8251 -65.6882 56.7736 173.0136 56.7163 179.1782 -64.5818 173.4987 -64.0394 52.2006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 764 A 736 A 1168 764 2884.7554987212 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= 736 RedAO= T EigKep= 1.32D-06 NBF= 736 NBsUse= 733 1.00D-06 EigRej= 8.87D-07 NBFU= 733 Berny optimization. local minimum Step number 22 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00268 0.00447 0.00561 0.00899 0.01086 0.01281 0.01351 0.01482 0.01535 0.01605 0.01717 0.01761 0.01873 0.01958 0.02126 0.02246 0.02275 0.02306 0.02333 0.02543 0.02601 0.02864 0.03454 0.04079 0.04364 0.04573 0.04635 0.04849 0.04941 0.05091 0.05155 0.05588 0.05592 0.05857 0.05979 0.06208 0.06329 0.06449 0.06758 0.06862 0.07034 0.07160 0.07520 0.07664 0.08400 0.08751 0.09613 0.09987 0.10191 0.10561 0.10590 0.10913 0.11332 0.11376 0.11492 0.12294 0.13872 0.14209 0.14876 0.15570 0.15995 0.16001 0.16042 0.16081 0.17552 0.18007 0.20864 0.22065 0.22611 0.22930 0.23401 0.23705 0.24528 0.24648 0.24861 0.24975 0.24991 0.25011 0.25123 0.25240 0.25309 0.25718 0.26283 0.26798 0.27474 0.28010 0.28138 0.29656 0.30693 0.31263 0.32204 0.32372 0.32585 0.32766 0.33091 0.33598 0.33835 0.33869 0.33945 0.33958 0.34046 0.34080 0.34112 0.34622 0.34654 0.34686 0.34789 0.34798 0.34807 0.34840 0.34962 0.35116 0.35654 0.35907 0.36408 0.39466 0.42198 0.42991 0.44081 0.44670 0.45200 0.45484 0.46853 0.47872 0.49461 0.50905 0.55268 0.56051 0.57704 0.58259 0.60220 0.61760 0.71227 0.83912 0.95443 1.01858 1.13643 -2.29483054e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A89 A90 A91 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.55358 2.56024 2.56216 2.47272 1.90699 2.32478 2.36036 2.68234 2.69575 2.68842 2.68548 2.51618 2.52213 2.90331 2.94836 2.82818 2.05958 2.90263 2.95050 2.87384 2.05901 2.06448 2.06541 2.93235 2.06366 2.05886 2.06370 2.06302 2.64617 2.78056 2.74319 2.84414 2.66110 2.62759 2.84421 2.63281 2.04789 2.07157 2.07661 2.61630 2.04343 2.85644 2.84983 2.07590 2.07594 2.07679 2.07844 2.07546 2.07665 2.06029 1.86517 1.97378 1.97058 2.07300 1.78622 1.89540 2.00615 1.90659 1.96766 1.89752 1.79782 1.91433 1.99614 1.91014 1.96631 1.87768 1.74815 1.97845 1.92339 1.98028 1.93352 1.89691 1.82431 1.88398 1.95583 1.93889 1.96958 1.88966 1.83739 1.95020 1.90281 1.96102 1.93865 1.87405 2.01455 2.13968 2.12894 2.10026 2.15021 2.03245 2.05408 2.06827 2.16063 2.11435 2.02595 2.13835 2.17684 2.03689 2.06768 2.12392 2.01829 2.14069 2.09005 2.09513 2.09787 1.90852 1.93866 1.92769 1.90528 1.89441 1.88857 2.04361 2.11714 2.12243 2.16730 1.99275 2.12303 1.86662 1.86575 1.96164 1.85779 1.95302 1.95267 1.90195 1.91865 1.92110 1.92562 1.90421 1.89231 1.90658 1.92579 1.92512 1.91508 1.90276 1.88832 1.94034 1.94311 1.87388 1.89956 1.90155 1.90466 -3.11400 0.02159 -2.96467 1.21459 -0.88105 -3.09884 1.07201 -1.01127 3.04983 0.94311 -1.14226 -1.09925 1.02190 3.10561 0.00933 -3.10704 -0.03118 3.12611 0.84178 2.95707 -1.19584 -1.17299 0.94230 3.07257 2.98083 -1.18707 0.94320 -0.55978 1.50556 -2.69841 1.44685 -2.77100 -0.69179 -2.72472 -0.65938 1.41983 -2.52776 0.61979 1.82029 -1.31534 -0.33349 2.81406 -0.80060 -2.91457 1.22945 1.23190 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0.00009 0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00005 -0.00006 -0.00003 -0.00006 -0.00007 -0.00008 -0.00001 0.00006 0.00013 -0.00013 -0.00020 -0.00004 -0.00012 -0.00004 0.00003 0.00004 0.00010 0.00009 0.00006 0.00002 -0.00001 0.00001 -0.00003 0.00004 -0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00002 0.00001 0.00009 0.00006 0.00006 0.00000 0.00002 -0.00002 -0.00000 0.00003 -0.00003 0.00001 -0.00005 0.00008 0.00009 0.00010 0.00014 0.00014 0.00015 -0.00008 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 0.00001 -0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00012 -0.00003 0.00000 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0.00015 0.00011 0.00014 0.00013 0.00012 0.00015 0.00014 0.00013 0.00012 0.00012 0.00011 0.00011 0.00010 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00006 0.00015 0.00022 0.00021 0.00013 0.00019 0.00018 0.00015 0.00021 0.00020 0.00009 0.00011 0.00008 0.00010 0.00007 0.00009 -0.00017 -0.00022 -0.00024 -0.00022 -0.00027 -0.00029 -0.00022 -0.00027 -0.00029 -0.00008 -0.00004 -0.00007 -0.00003 -0.00004 -0.00008 -0.00005 -0.00009 0.00001 0.00000 0.00005 0.00004 0.00013 0.00006 0.00013 0.00006 -0.00013 -0.00013 -0.00006 -0.00006 0.00009 0.00007 0.00003 0.00001 0.00026 0.00025 0.00024 0.00026 0.00025 0.00024 0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00009 -0.00003 -0.00010 0.00025 0.00027 0.00026 0.00031 0.00033 0.00033 -0.00005 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00006 -0.00002 -0.00004 2.55359 2.56023 2.56218 2.47269 1.90698 2.32478 2.36037 2.68234 2.69573 2.68840 2.68546 2.51617 2.52214 2.90332 2.94836 2.82819 2.05958 2.90263 2.95048 2.87385 2.05901 2.06447 2.06541 2.93235 2.06365 2.05886 2.06370 2.06302 2.64617 2.78054 2.74318 2.84414 2.66111 2.62758 2.84421 2.63282 2.04789 2.07157 2.07661 2.61629 2.04343 2.85644 2.84983 2.07591 2.07595 2.07679 2.07845 2.07546 2.07666 2.06029 1.86505 1.97375 1.97059 2.07299 1.78624 1.89537 2.00615 1.90660 1.96766 1.89752 1.79779 1.91436 1.99615 1.91015 1.96630 1.87766 1.74814 1.97844 1.92339 1.98029 1.93351 1.89692 1.82432 1.88401 1.95579 1.93890 1.96958 1.88966 1.83739 1.95022 1.90276 1.96106 1.93862 1.87406 2.01459 2.13964 2.12894 2.10026 2.15020 2.03247 2.05407 2.06825 2.16064 2.11438 2.02594 2.13834 2.17684 2.03689 2.06768 2.12392 2.01829 2.14069 2.09004 2.09514 2.09787 1.90856 1.93865 1.92769 1.90527 1.89439 1.88857 2.04360 2.11713 2.12243 2.16731 1.99274 2.12302 1.86662 1.86574 1.96165 1.85779 1.95303 1.95266 1.90199 1.91865 1.92111 1.92562 1.90417 1.89230 1.90662 1.92579 1.92511 1.91511 1.90271 1.88831 1.94035 1.94312 1.87387 1.89955 1.90155 1.90465 -3.11397 0.02163 -2.96433 1.21492 -0.88071 -3.09893 1.07188 -1.01139 3.04950 0.94273 -1.14262 -1.09913 1.02201 3.10572 0.00937 -3.10699 -0.03118 3.12617 0.84174 2.95703 -1.19587 -1.17303 0.94226 3.07254 2.98080 -1.18709 0.94319 -0.55964 1.50572 -2.69826 1.44696 -2.77086 -0.69166 -2.72460 -0.65923 1.41997 -2.52763 0.61991 1.82041 -1.31523 -0.33338 2.81416 -0.80066 -2.91463 1.22938 1.23184 -0.88212 -3.02131 -2.94039 1.22883 -0.91035 0.45539 2.58887 -1.62568 -1.58011 0.55337 2.62200 2.61499 -1.53471 0.53392 2.46925 -0.69613 -1.85359 1.26421 0.28818 -2.87720 0.06381 -2.06265 2.12083 -1.96379 2.19294 0.09323 2.19340 0.06694 -2.03277 3.13406 0.01408 -0.01392 -3.13389 -3.11755 0.00118 0.04858 -3.11588 0.01099 3.04644 -3.10757 -0.07212 -1.90814 1.16823 1.33458 -1.87224 3.10038 -0.06822 0.02507 3.13965 -3.11961 0.03949 -0.03899 3.12010 -2.55734 -0.43317 1.62177 0.60974 2.73392 -1.49432 0.01937 -3.12818 -3.13976 -0.00412 0.01663 3.14133 -3.11898 0.00572 -3.12708 -1.02636 1.05676 0.02983 2.13055 -2.06951 -1.22085 0.89243 2.95752 0.88724 3.00053 -1.21757 2.96431 -1.20559 0.85950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.001474 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.098104e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 4 5 6 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 13 13 13 14 14 15 16 17 18 19 19 20 21 21 22 22 23 23 24 26 26 26 27 27 28 28 28 25 25 25 15 48 16 18 22 26 27 28 20 24 12 13 15 29 12 14 16 30 31 32 14 33 34 35 36 17 17 18 19 20 21 22 23 37 38 39 24 40 25 27 41 42 43 44 45 46 47 1.3513 1.3548 1.3558 1.3085 1.0091 1.2302 1.249 1.4194 1.4265 1.4226 1.4211 1.3315 1.3347 1.5364 1.5602 1.4966 1.0899 1.536 1.5613 1.5208 1.0896 1.0925 1.093 1.5517 1.092 1.0895 1.0921 1.0917 1.4003 1.4714 1.4516 1.5051 1.4082 1.3905 1.5051 1.3932 1.0837 1.0962 1.0989 1.3845 1.0813 1.5116 1.5081 1.0985 1.0985 1.099 1.0999 1.0983 1.0989 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 15 22 27 20 12 12 12 13 13 15 12 12 12 14 14 16 10 10 10 11 11 31 10 10 10 14 14 33 11 11 11 13 13 35 4 4 10 5 5 11 15 15 16 6 6 17 18 18 20 9 9 19 19 19 23 7 7 7 20 20 38 21 21 24 9 9 23 1 1 1 2 2 3 7 7 7 27 27 41 8 8 8 26 26 43 8 8 8 45 45 46 4 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 48 26 28 24 13 15 29 15 29 29 14 16 30 16 30 30 11 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 10 17 17 11 17 17 16 18 18 17 19 19 20 21 21 19 22 22 23 37 37 20 38 39 38 39 39 24 40 40 23 25 25 2 3 24 3 24 24 27 41 42 41 42 42 26 43 44 43 44 44 45 46 47 46 47 47 106.8664 113.0895 112.9062 118.7742 102.3431 108.5984 114.9441 109.2394 112.7384 108.7198 103.0073 109.683 114.3702 109.4431 112.661 107.5832 100.1615 113.3566 110.2021 113.4618 110.7825 108.685 104.5255 107.9442 112.0608 111.0901 112.8488 108.2698 105.2745 111.7383 109.0228 112.3583 111.0763 107.3753 115.4252 122.5947 121.9792 120.3361 123.198 116.4508 117.6899 118.5029 123.7948 121.1435 116.0786 122.5186 124.7239 116.7052 118.4693 121.6914 115.6397 122.6523 119.7508 120.0424 120.1992 109.3503 111.0771 110.4483 109.1645 108.5416 108.2072 117.09 121.3029 121.6062 124.177 114.176 121.6407 106.9492 106.8997 112.3937 106.4436 111.8996 111.88 108.9739 109.9306 110.0707 110.3298 109.1032 108.4211 109.2391 110.3397 110.301 109.7261 109.02 108.1926 111.1734 111.332 107.3652 108.837 108.9505 109.1289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 48 48 26 26 26 22 22 22 28 28 28 27 27 27 24 24 20 20 13 13 13 15 15 15 29 29 29 12 12 12 15 15 15 29 29 29 12 12 13 13 29 29 14 14 14 16 16 16 30 30 30 12 12 12 16 16 16 30 30 30 12 12 14 14 30 30 10 10 10 33 33 33 34 34 34 4 4 10 10 5 5 11 11 15 15 16 16 6 6 17 17 18 18 21 21 18 18 20 20 9 9 9 19 19 19 19 19 37 37 21 21 40 40 9 9 9 23 23 23 7 7 7 41 41 41 42 42 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 15 15 22 22 22 26 26 26 27 27 27 28 28 28 20 20 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 27 27 10 17 20 38 39 27 41 42 26 43 44 45 46 47 19 22 23 25 11 31 32 11 31 32 11 31 32 14 33 34 14 33 34 14 33 34 4 17 4 17 4 17 10 31 32 10 31 32 10 31 32 13 35 36 13 35 36 13 35 36 5 17 5 17 5 17 11 35 36 11 35 36 11 35 36 16 18 16 18 15 18 15 18 6 19 6 19 20 21 20 21 9 22 9 22 23 37 23 37 7 38 39 7 38 39 24 40 24 40 9 25 9 25 1 2 3 1 2 3 8 43 44 8 43 44 8 43 -178.4189 1.2372 -169.8631 69.5908 -50.4806 -177.5502 61.4216 -57.9417 174.7421 54.036 -65.4467 -62.9824 58.5505 177.9383 0.5344 -178.0202 -1.7865 179.1131 48.2306 169.4279 -68.5168 -67.2074 53.9898 176.0452 170.7887 -68.0141 54.0413 -32.0728 86.2624 -154.6076 82.8984 -158.7664 -39.6364 -156.1149 -37.7797 81.3504 -144.8301 35.5115 104.2951 -75.3634 -19.1078 161.2337 -45.8708 -166.9927 70.4421 70.5826 -50.5392 -173.1044 -168.4691 70.409 -52.1562 26.0834 148.3192 -93.1565 -90.5407 31.6951 150.2194 149.8197 -87.9445 30.5798 141.4726 -39.8914 -106.2078 72.4282 16.5077 -164.8562 3.666 -118.1684 121.5285 -112.5041 125.6615 5.3584 125.6851 3.8506 -116.4524 179.5728 0.8091 -0.7934 -179.557 -178.6206 0.072 2.7862 -178.5212 0.6289 174.5483 -178.0538 -4.1344 -109.3353 66.9317 76.4578 -107.2752 177.6463 -3.9014 1.44 179.8923 -178.7457 2.2583 -2.2357 178.7683 -146.5397 -24.8332 92.9071 34.921 156.6276 -85.6322 1.1089 -179.2327 -179.8967 -0.2382 0.9544 179.9905 -178.7029 0.3332 -179.183 -58.8211 60.533 1.6911 122.053 -118.5929 -69.9471 51.133 169.4554 50.8366 171.9167 -69.7609 169.8459 -69.074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0591196174 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0532,-2.7874,-1.1188;-4.6173,-2.5456,.9755;-5.542,-.9458,-.1152;3.0115,1.3807,-1.8387;.7309,-1.8165,.7508;.5437,1.2786,-2.0199;-.2852,1.8373,.9222;2.1103,3.3114,.4892;-2.7756,-.5729,.4193;4.2277,-.0544,-.4043;3.1017,-1.6435,.9023;4.1359,-1.5655,-.2158;4.3644,.4576,1.0485;3.5927,-.5683,1.901;2.9332,.4227,-.9705;1.7411,-1.2457,.375;1.7201,-.1345,-.5751;.5082,.3814,-1.1699;-.8291,-.2351,-.8983;-1.5861,-.0244,.2602;-1.3764,-1.0165,-1.9007;-1.0988,.8062,1.408;-2.6205,-1.6059,-1.7204;-3.2692,-1.3528,-.5304;-4.6248,-1.9163,-.2028;.3961,2.5263,1.9458;1.0959,3.7263,1.3691;2.7901,4.3925,-.0971;5.0482,.2723,-1.0434;3.021,-2.6293,1.3603;3.8449,-2.0996,-1.1222;5.0962,-1.9651,.1158;5.4225,.4698,1.3107;3.9945,1.4752,1.1685;2.7715,-.1176,2.4608;4.2506,-1.0364,2.6335;-.8291,-1.1904,-2.8188;-1.9637,1.1994,1.9563;-.5507,.1574,2.1063;-3.0466,-2.229,-2.4935;1.1141,1.8635,2.449;-.306,2.8792,2.712;.3687,4.372,.8569;1.5106,4.3109,2.2019;2.1331,4.9927,-.7378;3.2291,5.0602,.6542;3.5979,3.995,-.7102;2.0699,1.6012,-2.1245; 0.000000 2.152783 0.000000 2.153596 2.145687 0.000000 9.106645 9.029689 9.030247 0.000000 6.155764 5.402370 6.391930 4.704145 0.000000 6.976341 7.087537 6.753594 2.476595 4.158310 0.000000 6.948870 6.162778 6.037780 4.324264 3.796288 3.107248 0.000000 9.544478 8.933230 8.777595 3.155778 5.316655 3.589197 2.845891 0.000000 3.529494 2.755568 2.842127 6.511935 3.735178 4.516080 3.501946 6.242154 0.000000 9.701324 9.292239 9.814560 2.365626 4.082573 4.237855 5.069960 4.075582 7.070598 0.000000 8.479096 7.771892 8.731245 4.082550 2.381916 4.860195 4.856643 5.069973 5.993435 2.345345 0.000000 9.313838 8.888125 9.698219 3.546652 3.548421 4.924261 5.693876 5.327747 7.011190 1.525679 1.525057 0.000000 10.193981 9.470773 10.072681 3.319374 4.296770 4.968587 4.851601 3.679405 7.241288 1.546386 2.455655 2.396570 0.000000 9.423052 8.495310 9.362090 4.256963 3.327252 5.299141 4.667211 4.386686 6.538321 2.445765 1.547359 2.402097 1.541027 0.000000 8.608703 8.343198 8.627486 1.295279 3.581501 2.746622 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10.135207 4.422259 3.288860 1.090259 3.664233 6.622026 5.815989 5.834538 4.080484 2.777888 4.891075 5.693032 7.049060 6.797643 6.203981 9.237690 4.519219 5.339538 3.601055 3.641357 1.781187 1.783677 0.000000 8.440665 8.534670 8.349137 1.009134 4.701131 1.588005 3.895449 3.133291 5.933162 3.225539 4.576628 4.273200 4.081060 4.815189 1.869969 3.822763 2.365442 2.223263 3.674503 4.691643 4.359807 4.841796 5.725878 6.338036 7.841626 4.528329 4.167769 3.377883 3.425665 5.584748 4.279268 5.220231 4.940163 3.801791 4.898825 5.864646 4.098627 5.793509 5.155738 6.443510 4.716330 5.561006 4.242101 5.114391 3.347668 4.467155 3.057425 0.000000 C19H20F3NO5 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9919,-.7711,.6705;5.3816,-.5823,-1.4082;5.6822,1.1971,-.2011;-3.0129,-.2011,2.1155;.0315,-1.7805,-1.1573;-.639,.5776,2.2548;-.3298,1.9133,-.6003;-3.1392,2.1112,.0374;2.9264,.5631,-.5658;-3.7537,-1.6948,.4263;-2.2642,-2.4431,-1.2392;-3.1497,-2.9999,-.1144;-4.2275,-.9812,-.8778;-3.2069,-1.4271,-1.9583;-2.6623,-.8903,1.06;-1.0814,-1.6991,-.6393;-1.3591,-.8754,.548;-.3566,-.0758,1.2284;1.0947,-.0872,.8298;1.6228,.5756,-.2948;1.9727,-.7423,1.6861;.7591,1.3115,-1.2836;3.3343,-.7691,1.392;3.7455,-.1058,.2484;5.1981,-.0689,-.1679;-1.3225,2.4366,-1.4811;-2.4002,3.104,-.6642;-4.1011,2.6626,.9263;-4.5574,-1.8257,1.1506;-1.8682,-3.1997,-1.9159;-2.5937,-3.5641,.638;-3.9368,-3.6399,-.5212;-5.2312,-1.3416,-1.1129;-4.2722,.1009,-.7591;-2.6506,-.5857,-2.3767;-3.7076,-1.9314,-2.787;1.596,-1.2436,2.5699;1.3652,2.0648,-1.8002;.3938,.5933,-2.0308;4.0377,-1.2815,2.0338;-1.7498,1.6263,-2.0874;-.8738,3.1768,-2.1576;-1.9451,3.812,.0425;-3.0624,3.6682,-1.337;-3.6184,3.2541,1.7158;-4.8185,3.3016,.3927;-4.6358,1.8302,1.3843;-2.1951,.3066,2.4186; 0.3352046 0.1042341 0.0957113 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= 759 759 759 759 759 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= 736 RedAO= T EigKep= 1.28D-06 NBF= 736 NBsUse= 733 1.00D-06 EigRej= 8.96D-07 NBFU= 733 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= 759 759 759 759 759 MxSgAt= 48 MxSgA2= 48. 1 -3.94684534e+00 -4.11742163e-01 -5.38123645e-02 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 9 9 9 8 8 8 8 8 7 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 -0.004709412 -0.009588001 -0.010578981 -0.000964546 -0.008779432 0.013894984 -0.012531219 0.011394506 0.000550526 0.005117073 0.009188652 -0.008046973 -0.012716758 -0.008540204 0.006533729 -0.001976404 0.012434589 -0.012411976 0.002283545 0.003858476 -0.006250282 0.003142293 -0.007460430 -0.000876188 -0.006882476 0.001690995 0.009814397 0.003446588 0.002386094 -0.004593699 -0.000491376 -0.006112630 0.002995802 0.004175707 -0.005752427 -0.003382196 0.003379299 0.006158310 0.003622187 -0.000270335 0.001085372 0.007369958 0.003091012 -0.005361509 0.004466316 0.008747175 0.004423249 -0.003242825 -0.003011261 0.000550003 -0.001020202 -0.000674137 -0.009513244 0.007792249 0.000893619 0.000771050 -0.001016810 0.004387273 0.003445698 0.001549002 0.001777189 -0.001904885 -0.004953198 -0.006151730 -0.006549047 0.005332026 -0.001180389 -0.003074082 -0.005132850 0.000605055 -0.002191059 -0.003354024 0.011458604 0.003742639 -0.003348975 0.004072435 0.004480077 0.007896148 -0.006663587 0.003467027 0.006283045 0.006493950 0.007129369 -0.005764261 -0.001095987 0.000752447 -0.000805939 -0.001636173 0.000039155 -0.000266911 -0.000879776 -0.000122128 -0.000697418 0.001054306 -0.000089296 0.000885167 0.001488234 -0.000658019 0.000097907 -0.001251589 0.001034427 -0.000844583 -0.001080752 0.000207500 -0.000374676 0.000918088 -0.000877357 0.000647752 0.000876371 0.000375980 -0.000529799 -0.000484719 0.001047172 -0.000529675 0.002169904 -0.000614796 -0.000659443 -0.001895491 -0.000823021 0.000422591 0.001019768 -0.001148236 -0.001741963 -0.002139477 0.000172852 0.000164512 -0.000527223 -0.000697048 -0.002070073 0.002039571 0.000496831 0.000888487 -0.002284131 0.000021760 -0.000895533 0.000339038 0.000255415 0.002564625 0.000538910 -0.002058656 -0.000871730 -0.002016058 0.001305862 0.000489773 0.013894984 0.004711329 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1466.95344323601 -1466.95344518569 -0.000001949687 -1466.95344519354 -0.000000007842 -1466.95344520421 -0.000000010673 -1466.95344520697 -0.000000002761 -1466.95344520709 -0.000000000124 -1466.95344520698 0.000000000116 -1466.95344520680 0.000000000172 -1466.95344520682 -0.000000000012 -1466.95344521 9 1.461420814729e+03 -9.194282978792e+03 3.389057808877e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323438970 LenY= 11322854510 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) PT115989.300S 2023-04-22T06:46:40.000 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 F F F O O O O O N 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 -0.149216 -0.108537 -0.102838 -0.175927 -0.283679 -0.257392 -0.035036 -0.211076 0.024233 0.474168 0.381179 -0.899622 -0.305619 -0.492601 -0.579603 -1.043539 1.297266 -0.181187 0.533537 -0.458796 -0.198684 -0.070026 -0.117787 -0.868465 0.990191 -0.149678 -0.278663 -0.310443 0.185530 0.172737 0.167295 0.177272 0.172642 0.175209 0.167630 0.174007 0.171171 0.186088 0.189170 0.180464 0.163537 0.170402 0.164225 0.171402 0.154788 0.147408 0.170018 0.316845 -0.00000 -24.72446 -24.71996 -24.71987 -19.17930 -19.13633 -19.13481 -19.12811 -19.11199 -14.33470 -10.43779 -10.28899 -10.28509 -10.26659 -10.24233 -10.23768 -10.22369 -10.21805 -10.21501 -10.21113 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2.14517 2.16025 2.16162 2.17058 2.17618 2.19754 2.20133 2.21237 2.21822 2.21855 2.24385 2.24684 2.25087 2.26122 2.26858 2.27550 2.29688 2.31806 2.33944 2.34657 2.35726 2.36912 2.38018 2.40405 2.41931 2.45669 2.46019 2.47719 2.48696 2.49605 2.50096 2.50398 2.51803 2.52939 2.53337 2.54187 2.55090 2.55839 2.56475 2.57831 2.58799 2.60091 2.62136 2.62545 2.63430 2.63859 2.64894 2.66081 2.66983 2.69106 2.70023 2.70416 2.72435 2.73736 2.74345 2.75193 2.75745 2.76309 2.78682 2.79242 2.79538 2.80563 2.81162 2.81837 2.83437 2.84736 2.84923 2.86419 2.86489 2.87611 2.89338 2.89736 2.90925 2.91361 2.91813 2.92033 2.92549 2.93908 2.94831 2.95603 2.97451 2.98202 2.98465 2.99120 3.00560 3.00947 3.02801 3.05170 3.06316 3.06799 3.08318 3.09179 3.09278 3.10092 3.10524 3.12057 3.13912 3.16687 3.17168 3.18983 3.20441 3.21918 3.22297 3.24429 3.24640 3.26044 3.27210 3.27668 3.28287 3.30048 3.31897 3.33986 3.35054 3.36232 3.37601 3.38213 3.40734 3.43105 3.45102 3.47890 3.51577 3.53092 3.58182 3.60165 3.61638 3.65015 3.68733 3.70325 3.72031 3.73871 3.74204 3.76236 3.76549 3.77791 3.77956 3.78398 3.80742 3.83224 3.83447 3.84487 3.86391 3.87847 3.89223 3.89719 3.91181 3.92085 3.96678 3.97535 3.98363 4.00070 4.03933 4.07383 4.08349 4.11806 4.13109 4.13574 4.14300 4.15981 4.16247 4.16680 4.19135 4.19846 4.28312 4.29841 4.31128 4.31299 4.33068 4.42083 4.44292 4.46689 4.53626 4.70817 4.89281 4.92839 5.08306 5.09505 5.14324 5.15462 5.20062 5.25976 5.29251 5.29550 5.46850 5.48708 5.51580 5.67253 5.72290 5.74149 5.81910 5.85238 6.30331 6.33471 6.35654 6.37503 6.38599 6.42296 6.46964 6.71214 6.75089 23.51410 23.68078 23.75370 23.84141 23.85075 23.86298 23.87898 23.88231 23.91527 23.92558 23.94439 23.94999 23.96608 24.00261 24.00447 24.04373 24.06863 24.08287 24.13917 35.68943 49.94828 49.96308 49.98030 50.03805 50.04738 66.74354 66.75887 66.82810 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 F F F O O O O O N 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 -0.152446 -0.111130 -0.108696 -0.162375 -0.288453 -0.265691 -0.042886 -0.198861 0.040586 0.501852 0.382179 -0.882900 -0.321873 -0.467333 -0.597450 -1.067223 1.291516 -0.249975 0.695612 -0.549474 -0.268524 -0.078079 -0.080259 -0.859741 0.974850 -0.109899 -0.296066 -0.328808 0.185594 0.172573 0.168596 0.177402 0.172430 0.174869 0.167065 0.174467 0.175750 0.187473 0.191491 0.184010 0.162394 0.173069 0.164823 0.175603 0.160535 0.150590 0.173675 0.309140 -0.00000 -4.08375123e+00 -3.65105783e-01 7.52254276e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.3799 -0.9280 0.1912 10.4230 -165.6541 -148.2933 -160.8288 -1.4835 16.9209 -11.1879 -7.3954 9.9655 -2.5701 -1.4835 16.9209 -11.1879 -182.8460 36.5469 -10.1592 -46.4848 -26.6442 29.1597 17.7578 4.3257 -5.5068 -16.9698 -10377.5559 -2532.4707 -1527.5947 -65.5419 133.4521 -80.8959 -33.6911 20.8427 -40.7111 -1912.7321 -1877.2830 -659.3826 21.9782 16.9172 -33.5646 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1466.9534452 1.995E-9 5.744E-6 -4.5362561,1.3453002,3.190956,-5.3682162,7.5977049,13.0471815 C01 [X(C19H20F3N1O5)] 3.9193991 1.1920476 0.1825328 -0.000002370 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1466,-2.7077,-1.2585;-4.6662,-2.7103,.8624;-5.6091,-.9717,-.0331;2.9844,1.4168,-1.8697;.7415,-1.7737,.8256;.4932,1.274,-2.0559;-.316,1.8249,.9563;2.2144,3.1658,.5858;-2.8204,-.5995,.4297;4.2238,.0079,-.4163;3.1169,-1.5432,.9697;4.1542,-1.5057,-.1624;4.3845,.5809,1.026;3.6011,-.4095,1.9278;2.9135,.4577,-.9824;1.7444,-1.1887,.4189;1.6979,-.109,-.5797;.4721,.3782,-1.1856;-.8698,-.2452,-.9103;-1.6165,-.0542,.2682;-1.4299,-1.0006,-1.9346;-1.1012,.7439,1.4356;-2.6822,-1.5848,-1.7576;-3.3208,-1.3538,-.5511;-4.6824,-1.9372,-.2502;.3997,2.4981,1.9905;1.1506,3.6603,1.3906;2.9023,4.1936,-.1142;5.0221,.3253,-1.087;3.0317,-2.5075,1.4698;3.8575,-2.0795,-1.0435;5.1221,-1.8749,.1861;5.4485,.5791,1.2721;4.0178,1.604,1.1031;2.7655,.0694,2.4426;4.25,-.8422,2.6918;-.886,-1.1471,-2.8605;-1.9503,1.1053,2.0273;-.4964,.0824,2.0714;-3.1358,-2.1872,-2.5327;1.0976,1.8029,2.4767;-.2997,2.8751,2.7492;.4663,4.2716,.7858;1.5463,4.2886,2.202;2.237,4.7047,-.8229;3.3217,4.937,.578;3.7149,3.7226,-.6679;2.0374,1.6344,-2.142; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization bicyclopyrone CONF1474 octanol EM64L-G16RevC.01 138 C1[X(C19H20F3NO5)] 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1466,-2.7077,-1.2585;-4.6662,-2.7103,.8624;-5.6091,-.9717,-.0331;2.9844,1.4168,-1.8697;.7415,-1.7737,.8256;.4932,1.274,-2.0559;-.316,1.8249,.9563;2.2144,3.1658,.5858;-2.8204,-.5995,.4297;4.2238,.0079,-.4163;3.1169,-1.5432,.9697;4.1542,-1.5057,-.1624;4.3845,.5809,1.026;3.6011,-.4095,1.9278;2.9135,.4577,-.9824;1.7444,-1.1887,.4189;1.6979,-.109,-.5797;.4721,.3782,-1.1856;-.8698,-.2452,-.9103;-1.6165,-.0542,.2682;-1.4299,-1.0006,-1.9346;-1.1012,.7439,1.4356;-2.6822,-1.5848,-1.7576;-3.3208,-1.3538,-.5511;-4.6824,-1.9372,-.2502;.3997,2.4981,1.9905;1.1506,3.6603,1.3906;2.9023,4.1936,-.1142;5.0221,.3253,-1.087;3.0317,-2.5075,1.4698;3.8575,-2.0795,-1.0435;5.1221,-1.8749,.1861;5.4485,.5791,1.2721;4.0178,1.604,1.1031;2.7655,.0694,2.4426;4.25,-.8422,2.6918;-.886,-1.1471,-2.8605;-1.9503,1.1053,2.0273;-.4964,.0824,2.0714;-3.1358,-2.1872,-2.5327;1.0976,1.8029,2.4767;-.2997,2.8751,2.7492;.4663,4.2716,.7858;1.5463,4.2886,2.202;2.237,4.7047,-.8229;3.3217,4.937,.578;3.7149,3.7226,-.6679;2.0374,1.6344,-2.142; Optimization bicyclopyrone CONF1474 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 19 19 16 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "/home/apulgar/almacen/pesticidas/27_herbicides/bicyclopyrone/gaussian/octanol/CONF1474/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 R50 1 2 3 4 4 5 6 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 13 13 13 14 14 15 16 17 18 19 19 20 21 21 22 22 23 23 24 26 26 26 27 27 28 28 28 25 25 25 15 48 16 18 22 26 27 28 20 24 12 13 15 29 12 14 16 30 31 32 14 33 34 35 36 17 17 18 19 20 21 22 23 37 38 39 24 40 25 27 41 42 43 44 45 46 47 1.3513 1.3548 1.3558 1.3085 1.0091 1.2302 1.249 1.4194 1.4265 1.4226 1.4211 1.3315 1.3347 1.5364 1.5602 1.4966 1.0899 1.536 1.5613 1.5208 1.0896 1.0925 1.093 1.5517 1.092 1.0895 1.0921 1.0917 1.4003 1.4714 1.4516 1.5051 1.4082 1.3905 1.5051 1.3932 1.0837 1.0962 1.0989 1.3845 1.0813 1.5116 1.5081 1.0985 1.0985 1.099 1.0999 1.0983 1.0989 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A89 A90 A91 15 22 27 20 12 12 12 13 13 15 12 12 12 14 14 16 10 10 10 11 11 31 10 10 10 14 14 33 11 11 11 13 13 35 4 4 10 5 5 11 15 15 16 6 6 17 18 18 20 9 9 19 19 19 23 7 7 7 20 20 38 21 21 24 9 9 23 1 1 1 2 2 3 7 7 7 27 27 41 8 8 8 26 26 43 8 8 8 45 45 46 4 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 48 26 28 24 13 15 29 15 29 29 14 16 30 16 30 30 11 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 10 17 17 11 17 17 16 18 18 17 19 19 20 21 21 19 22 22 23 37 37 20 38 39 38 39 39 24 40 40 23 25 25 2 3 24 3 24 24 27 41 42 41 42 42 26 43 44 43 44 44 45 46 47 46 47 47 106.8664 113.0895 112.9062 118.7742 102.3431 108.5984 114.9441 109.2394 112.7384 108.7198 103.0073 109.683 114.3702 109.4431 112.661 107.5832 100.1615 113.3566 110.2021 113.4618 110.7825 108.685 104.5255 107.9442 112.0608 111.0901 112.8488 108.2698 105.2745 111.7383 109.0228 112.3583 111.0763 107.3753 115.4252 122.5947 121.9792 120.3361 123.198 116.4508 117.6899 118.5029 123.7948 121.1435 116.0786 122.5186 124.7239 116.7052 118.4693 121.6914 115.6397 122.6523 119.7508 120.0424 120.1992 109.3503 111.0771 110.4483 109.1645 108.5416 108.2072 117.09 121.3029 121.6062 124.177 114.176 121.6407 106.9492 106.8997 112.3937 106.4436 111.8996 111.88 108.9739 109.9306 110.0707 110.3298 109.1032 108.4211 109.2391 110.3397 110.301 109.7261 109.02 108.1926 111.1734 111.332 107.3652 108.837 108.9505 109.1289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 48 48 26 26 26 22 22 22 28 28 28 27 27 27 24 24 20 20 13 13 13 15 15 15 29 29 29 12 12 12 15 15 15 29 29 29 12 12 13 13 29 29 14 14 14 16 16 16 30 30 30 12 12 12 16 16 16 30 30 30 12 12 14 14 30 30 10 10 10 33 33 33 34 34 34 4 4 10 10 5 5 11 11 15 15 16 16 6 6 17 17 18 18 21 21 18 18 20 20 9 9 9 19 19 19 19 19 37 37 21 21 40 40 9 9 9 23 23 23 7 7 7 41 41 41 42 42 42 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 15 15 22 22 22 26 26 26 27 27 27 28 28 28 20 20 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 10 17 20 38 39 27 41 42 26 43 44 45 46 47 19 22 23 25 11 31 32 11 31 32 11 31 32 14 33 34 14 33 34 14 33 34 4 17 4 17 4 17 10 31 32 10 31 32 10 31 32 13 35 36 13 35 36 13 35 36 5 17 5 17 5 17 11 35 36 11 35 36 11 35 36 16 18 16 18 15 18 15 18 6 19 6 19 20 21 20 21 9 22 9 22 23 37 23 37 7 38 39 7 38 39 24 40 24 40 9 25 9 25 1 2 3 1 2 3 8 43 44 8 43 44 8 43 44 -178.4189 1.2372 -169.8631 69.5908 -50.4806 -177.5502 61.4216 -57.9417 174.7421 54.036 -65.4467 -62.9824 58.5505 177.9383 0.5344 -178.0202 -1.7865 179.1131 48.2306 169.4279 -68.5168 -67.2074 53.9898 176.0452 170.7887 -68.0141 54.0413 -32.0728 86.2624 -154.6076 82.8984 -158.7664 -39.6364 -156.1149 -37.7797 81.3504 -144.8301 35.5115 104.2951 -75.3634 -19.1078 161.2337 -45.8708 -166.9927 70.4421 70.5826 -50.5392 -173.1044 -168.4691 70.409 -52.1562 26.0834 148.3192 -93.1565 -90.5407 31.6951 150.2194 149.8197 -87.9445 30.5798 141.4726 -39.8914 -106.2078 72.4282 16.5077 -164.8562 3.666 -118.1684 121.5285 -112.5041 125.6615 5.3584 125.6851 3.8506 -116.4524 179.5728 0.8091 -0.7934 -179.557 -178.6206 0.072 2.7862 -178.5212 0.6289 174.5483 -178.0538 -4.1344 -109.3353 66.9317 76.4578 -107.2752 177.6463 -3.9014 1.44 179.8923 -178.7457 2.2583 -2.2357 178.7683 -146.5397 -24.8332 92.9071 34.921 156.6276 -85.6322 1.1089 -179.2327 -179.8967 -0.2382 0.9544 179.9905 -178.7029 0.3332 -179.183 -58.8211 60.533 1.6911 122.053 -118.5929 -69.9471 51.133 169.4554 50.8366 171.9167 -69.7609 169.8459 -69.074 49.2485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00089 0.00156 0.00322 0.00439 0.00513 0.00588 0.00713 0.00788 0.01126 0.01237 0.01401 0.01618 0.01638 0.01872 0.01928 0.02058 0.02232 0.02326 0.02390 0.02721 0.02804 0.02853 0.03291 0.03777 0.03829 0.03863 0.03953 0.04063 0.04092 0.04221 0.04533 0.04719 0.04776 0.04916 0.05683 0.05757 0.05951 0.06034 0.06083 0.06491 0.06578 0.06750 0.06860 0.07042 0.07616 0.08537 0.08606 0.08707 0.09028 0.09056 0.10028 0.10236 0.10569 0.11263 0.11314 0.12066 0.12195 0.12445 0.12540 0.13053 0.13621 0.13767 0.15057 0.16075 0.17622 0.18153 0.18597 0.18890 0.18954 0.19017 0.19699 0.19770 0.20331 0.20427 0.21041 0.21217 0.21287 0.21818 0.22740 0.22785 0.22998 0.23511 0.23534 0.23879 0.24295 0.24494 0.24898 0.25408 0.26108 0.26464 0.27614 0.28640 0.29522 0.30006 0.30755 0.31056 0.31121 0.31643 0.31794 0.31807 0.31873 0.32090 0.32306 0.32584 0.32906 0.33098 0.33164 0.33237 0.33389 0.33818 0.33870 0.33976 0.34046 0.34134 0.34215 0.35325 0.35847 0.36055 0.36209 0.36427 0.37092 0.38034 0.39306 0.39636 0.42197 0.44241 0.46716 0.48358 0.49585 0.50425 0.50602 0.55483 0.58770 0.66655 0.74536 0.91741 1.02951 Angle between quadratic step and forces= 82.21 degrees. 1 2 0.00084752 0.00000038 0.00000028 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 R50 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 A89 A90 A91 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.55358 2.56024 2.56216 2.47272 1.90699 2.32478 2.36036 2.68234 2.69575 2.68842 2.68548 2.51618 2.52213 2.90331 2.94836 2.82818 2.05958 2.90263 2.95050 2.87384 2.05901 2.06448 2.06541 2.93235 2.06366 2.05886 2.06370 2.06302 2.64617 2.78056 2.74319 2.84414 2.66110 2.62759 2.84421 2.63281 2.04789 2.07157 2.07661 2.61630 2.04343 2.85644 2.84983 2.07590 2.07594 2.07679 2.07844 2.07546 2.07665 2.06029 1.86517 1.97378 1.97058 2.07300 1.78622 1.89540 2.00615 1.90659 1.96766 1.89752 1.79782 1.91433 1.99614 1.91014 1.96631 1.87768 1.74815 1.97845 1.92339 1.98028 1.93352 1.89691 1.82431 1.88398 1.95583 1.93889 1.96958 1.88966 1.83739 1.95020 1.90281 1.96102 1.93865 1.87405 2.01455 2.13968 2.12894 2.10026 2.15021 2.03245 2.05408 2.06827 2.16063 2.11435 2.02595 2.13835 2.17684 2.03689 2.06768 2.12392 2.01829 2.14069 2.09005 2.09513 2.09787 1.90852 1.93866 1.92769 1.90528 1.89441 1.88857 2.04361 2.11714 2.12243 2.16730 1.99275 2.12303 1.86662 1.86575 1.96164 1.85779 1.95302 1.95267 1.90195 1.91865 1.92110 1.92562 1.90421 1.89231 1.90658 1.92579 1.92512 1.91508 1.90276 1.88832 1.94034 1.94311 1.87388 1.89956 1.90155 1.90466 -3.11400 0.02159 -2.96467 1.21459 -0.88105 -3.09884 1.07201 -1.01127 3.04983 0.94311 -1.14226 -1.09925 1.02190 3.10561 0.00933 -3.10704 -0.03118 3.12611 0.84178 2.95707 -1.19584 -1.17299 0.94230 3.07257 2.98083 -1.18707 0.94320 -0.55978 1.50556 -2.69841 1.44685 -2.77100 -0.69179 -2.72472 -0.65938 1.41983 -2.52776 0.61979 1.82029 -1.31534 -0.33349 2.81406 -0.80060 -2.91457 1.22945 1.23190 -0.88208 -3.02124 -2.94034 1.22887 -0.91030 0.45524 2.58866 -1.62589 -1.58023 0.55318 2.62182 2.61485 -1.53492 0.53372 2.46916 -0.69624 -1.85368 1.26411 0.28811 -2.87728 0.06398 -2.06243 2.12107 -1.96357 2.19321 0.09352 2.19362 0.06721 -2.03248 3.13414 0.01412 -0.01385 -3.13386 -3.11752 0.00126 0.04863 -3.11578 0.01098 3.04644 -3.10762 -0.07216 -1.90826 1.16818 1.33444 -1.87231 3.10051 -0.06809 0.02513 3.13971 -3.11970 0.03941 -0.03902 3.12010 -2.55760 -0.43342 1.62153 0.60949 2.73367 -1.49456 0.01935 -3.12820 -3.13979 -0.00416 0.01666 3.14143 -3.11895 0.00581 -3.12733 -1.02662 1.05650 0.02952 2.13023 -2.06984 -1.22081 0.89244 2.95756 0.88727 3.00051 -1.21756 2.96437 -1.20557 0.85955 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0.3352046 0.1042341 0.0957113 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= 736 RedAO= T EigKep= 1.28D-06 NBF= 736 NBsUse= 733 1.00D-06 EigRej= 8.96D-07 NBFU= 733 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= 759 759 759 759 759 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1466.95344520680 -1466.95344520699 -0.000000000190 -1466.95344521 2 1.461420814520e+03 -9.194282976541e+03 3.389057806834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323438970 LenY= 11322854510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14886 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 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= 6.54D-14 1.00D-09 XBig12= 2.88D+02 4.27D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.54D-14 1.00D-09 XBig12= 4.98D+01 1.10D+00. 144 vectors produced by pass 2 Test12= 6.54D-14 1.00D-09 XBig12= 4.32D-01 5.52D-02. 144 vectors produced by pass 3 Test12= 6.54D-14 1.00D-09 XBig12= 2.03D-03 3.36D-03. 144 vectors produced by pass 4 Test12= 6.54D-14 1.00D-09 XBig12= 5.85D-06 1.40D-04. 130 vectors produced by pass 5 Test12= 6.54D-14 1.00D-09 XBig12= 1.25D-08 6.80D-06. 56 vectors produced by pass 6 Test12= 6.54D-14 1.00D-09 XBig12= 1.77D-11 2.70D-07. 3 vectors produced by pass 7 Test12= 6.54D-14 1.00D-09 XBig12= 2.27D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 909 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.870 -0.216 280.302 -9.973 -3.241 315.801 419.323 -4.374 307.742 -21.685 -3.090 364.070 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66711.200S 2023-04-22T09:05:51.000 -24.72446 -24.71996 -24.71987 -19.17930 -19.13633 -19.13481 -19.12811 -19.11199 -14.33470 -10.43779 -10.28899 -10.28509 -10.26659 -10.24233 -10.23768 -10.22369 -10.21805 -10.21501 -10.21113 -10.20654 -10.20446 -10.20112 -10.19200 -10.19024 -10.18137 -10.17606 -10.17216 -10.17193 -1.32712 -1.24092 -1.23649 -1.10931 -1.05970 -1.05084 -1.04476 -1.03313 -0.97721 -0.87776 -0.83478 -0.82408 -0.79522 -0.77146 -0.75259 -0.73628 -0.72180 -0.71136 -0.67691 -0.66602 -0.65492 -0.63432 -0.62605 -0.60682 -0.60594 -0.60559 -0.60101 -0.57864 -0.57294 -0.55538 -0.53176 -0.52533 -0.50837 -0.50057 -0.49682 -0.48957 -0.48535 -0.48315 -0.48142 -0.47943 -0.46912 -0.46467 -0.46216 -0.45645 -0.44937 -0.44763 -0.44579 -0.44415 -0.43587 -0.42464 -0.42082 -0.41957 -0.41655 -0.41270 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1.73565 1.73930 1.74476 1.75195 1.75770 1.76600 1.77746 1.78016 1.78166 1.78715 1.79713 1.80909 1.81461 1.81859 1.82786 1.83401 1.84589 1.84842 1.85117 1.86117 1.86764 1.87402 1.87969 1.88072 1.89375 1.90105 1.91635 1.92159 1.92311 1.93814 1.94561 1.95199 1.95706 1.96892 1.97459 1.98454 1.99647 2.00915 2.01975 2.02846 2.03037 2.04287 2.04824 2.05988 2.06533 2.07605 2.08316 2.08991 2.10054 2.10741 2.11527 2.12183 2.14270 2.14517 2.16025 2.16162 2.17058 2.17618 2.19754 2.20133 2.21237 2.21822 2.21855 2.24385 2.24684 2.25087 2.26122 2.26858 2.27550 2.29688 2.31806 2.33944 2.34657 2.35726 2.36912 2.38018 2.40405 2.41931 2.45669 2.46019 2.47719 2.48696 2.49605 2.50096 2.50398 2.51803 2.52939 2.53337 2.54187 2.55090 2.55839 2.56475 2.57831 2.58799 2.60091 2.62136 2.62545 2.63430 2.63859 2.64894 2.66081 2.66983 2.69106 2.70023 2.70416 2.72435 2.73736 2.74345 2.75193 2.75745 2.76309 2.78682 2.79242 2.79538 2.80563 2.81162 2.81837 2.83437 2.84736 2.84923 2.86419 2.86489 2.87611 2.89338 2.89736 2.90925 2.91361 2.91813 2.92033 2.92549 2.93908 2.94831 2.95603 2.97451 2.98202 2.98465 2.99120 3.00560 3.00947 3.02801 3.05170 3.06316 3.06799 3.08318 3.09179 3.09278 3.10092 3.10524 3.12057 3.13912 3.16687 3.17168 3.18983 3.20441 3.21918 3.22297 3.24429 3.24640 3.26044 3.27210 3.27668 3.28287 3.30048 3.31897 3.33986 3.35054 3.36232 3.37601 3.38213 3.40734 3.43105 3.45102 3.47890 3.51577 3.53092 3.58182 3.60165 3.61638 3.65015 3.68733 3.70325 3.72031 3.73871 3.74204 3.76236 3.76549 3.77791 3.77956 3.78398 3.80742 3.83224 3.83447 3.84487 3.86391 3.87847 3.89223 3.89719 3.91181 3.92085 3.96678 3.97535 3.98363 4.00070 4.03933 4.07383 4.08349 4.11806 4.13109 4.13574 4.14300 4.15981 4.16247 4.16680 4.19135 4.19846 4.28312 4.29841 4.31128 4.31299 4.33068 4.42083 4.44292 4.46689 4.53626 4.70817 4.89281 4.92839 5.08306 5.09505 5.14324 5.15462 5.20062 5.25976 5.29251 5.29550 5.46850 5.48708 5.51580 5.67253 5.72290 5.74149 5.81910 5.85238 6.30331 6.33471 6.35654 6.37503 6.38599 6.42296 6.46964 6.71214 6.75089 23.51410 23.68078 23.75370 23.84141 23.85075 23.86298 23.87898 23.88231 23.91527 23.92558 23.94439 23.94999 23.96608 24.00261 24.00447 24.04373 24.06863 24.08287 24.13917 35.68943 49.94828 49.96308 49.98030 50.03805 50.04738 66.74354 66.75887 66.82810 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 F F F O O O O O N 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 -0.152446 -0.111130 -0.108696 -0.162375 -0.288453 -0.265691 -0.042886 -0.198861 0.040586 0.501852 0.382179 -0.882900 -0.321873 -0.467333 -0.597450 -1.067223 1.291516 -0.249975 0.695612 -0.549474 -0.268524 -0.078079 -0.080259 -0.859741 0.974850 -0.109899 -0.296066 -0.328808 0.185594 0.172573 0.168596 0.177402 0.172430 0.174869 0.167065 0.174467 0.175750 0.187473 0.191491 0.184010 0.162394 0.173069 0.164823 0.175603 0.160535 0.150590 0.173675 0.309140 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F O O O O O N C C C C C C C C C C C C C C C C C C C -0.152446 -0.111130 -0.108696 0.146765 -0.288453 -0.265691 -0.042886 -0.198861 0.040586 0.687446 0.554751 -0.536901 0.025425 -0.125801 -0.597450 -1.067223 1.291516 -0.249975 0.695612 -0.549474 -0.092774 0.300886 0.103750 -0.859741 0.974850 0.225564 0.044359 0.155992 0.00000 -4.08375121e+00 -3.65105743e-01 7.52254322e-02 4.02869867e+02 -2.15904877e-01 2.80301596e+02 -9.97335856e+00 -3.24122515e+00 3.15800827e+02 -9.7125 -4.9609 -0.0003 -0.0001 0.0008 9.8320 15.1005 21.3523 32.6334 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 12.5504 20.8038 32.4618 43.7409 55.3945 65.2587 67.5071 84.9044 92.3612 102.6990 116.1431 126.0322 139.9261 156.8418 181.9479 184.9344 194.7252 210.2932 221.6548 242.0474 265.3988 271.7580 299.0932 311.5481 326.6327 343.2592 361.7621 380.0299 386.6917 407.7418 427.4648 438.8618 462.2650 500.0633 513.9391 536.5993 556.4609 567.2783 583.6238 613.1077 634.7434 663.7183 670.3242 691.2985 728.9792 742.5408 757.4707 785.6753 794.1482 806.6982 826.4183 856.3365 860.8921 880.5694 893.4655 899.7262 902.0541 922.5356 950.9609 954.4369 960.5108 982.9428 998.4467 999.1997 1018.9001 1037.6855 1046.1990 1065.0974 1067.4415 1078.1727 1088.7200 1094.3772 1106.1517 1119.9068 1134.2178 1145.2113 1154.8539 1171.4600 1177.1738 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Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H20F3NO5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.2022095999997 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oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/bicyclopyrone/gaussian/oc #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bicyclopyrone CONF1474 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 19 19 16 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 764 A 736 A 736 1168 764 104 104 2876.9090972269 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 -0.0607845930 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.174616 0.000000 2.174738 2.171124 0.000000 9.137798 9.112025 9.106410 0.000000 6.315572 5.488378 6.458444 4.740687 0.000000 6.949663 7.142126 6.809771 2.502213 4.201471 0.000000 6.984669 6.284982 6.067712 4.364141 3.753002 3.167283 0.000000 9.596092 9.052496 8.871831 3.111488 5.159960 3.676924 2.887602 0.000000 3.564524 2.837140 2.851231 6.561172 3.771327 4.546229 3.525255 6.289013 0.000000 9.792318 9.383816 9.889042 2.373517 4.103958 4.267138 5.078905 3.874807 7.120816 0.000000 8.637505 7.870814 8.802007 4.103873 2.390828 4.896354 4.809251 4.810085 6.036031 2.356353 0.000000 9.442056 8.961105 9.778818 3.581140 3.562929 4.971407 5.685737 5.113322 7.058172 1.536364 1.536006 0.000000 10.338140 9.631950 10.168837 3.323253 4.342300 5.012006 4.862824 3.403644 7.325322 1.560207 2.474302 2.412357 0.000000 9.589467 8.647408 9.433457 4.258715 3.354569 5.325647 4.613020 4.062845 6.596732 2.461007 1.561337 2.424180 1.551731 0.000000 8.663798 8.419668 8.693614 1.308508 3.600711 2.770586 4.007192 3.206559 5.999119 1.496611 2.802855 2.463113 2.492578 3.113568 0.000000 7.253136 6.603660 7.370631 3.682871 1.230221 3.708676 3.689940 4.382930 4.602731 2.876905 1.520772 2.499121 3.235749 2.516204 2.457791 0.000000 7.352728 7.024863 7.378083 2.376362 2.379230 2.354324 3.186689 3.514127 4.655651 2.533863 2.543865 2.856323 3.204974 3.162268 1.400292 1.471409 0.000000 6.410794 6.335208 6.334923 2.803309 2.957722 1.249050 2.702184 3.734190 3.795479 3.847688 3.915673 4.260832 4.498840 4.483840 2.451140 2.578449 1.451634 0.000000 4.947337 4.861206 4.874217 4.305582 2.818879 2.340538 2.841945 4.835921 2.392900 5.123826 4.594927 5.233518 5.660410 5.298264 3.848737 3.080795 2.592563 1.505052 0.000000 4.672702 4.087596 4.107762 5.282327 2.971093 3.408279 2.386595 5.014491 1.331506 5.880609 5.011375 5.966042 6.081914 5.486700 4.727238 3.550410 3.421600 2.581221 1.408191 0.000000 4.145590 4.606539 4.591610 5.033271 3.596018 2.981040 4.193076 6.082114 2.772106 5.940249 5.422403 5.880309 6.713676 6.370132 4.679502 3.956064 3.523348 2.465665 1.390463 2.404815 0.000000 5.961375 4.996938 5.042034 5.298104 3.178946 3.874720 1.419431 4.192960 2.402614 5.685640 4.820753 5.935798 5.503366 4.866623 4.695341 3.586902 3.552983 3.078888 2.556437 1.505093 3.809186 0.000000 2.753797 3.473784 3.452031 6.413501 4.293099 4.283107 4.958897 7.213653 2.402941 7.213141 6.408556 7.020555 7.897955 7.378628 6.007034 4.948667 4.769847 3.759017 2.407708 2.753646 1.393221 4.256675 0.000000 2.380576 2.376556 2.377104 7.012205 4.309806 4.869950 4.626619 7.235898 1.334653 7.667737 6.617614 7.486714 8.099560 7.412848 6.506462 5.159947 5.170925 4.217645 2.713909 2.294570 2.369529 3.643397 1.384488 0.000000 1.351295 1.354819 1.355836 8.523640 5.531990 6.352908 5.888530 8.620076 2.391350 9.117661 7.903903 8.847592 9.496238 8.700240 7.998063 6.504766 6.645280 5.727552 4.223063 3.635146 3.780710 4.780741 2.529289 1.511565 0.000000 8.271603 7.352813 7.227786 4.769812 4.440954 4.228515 1.426528 2.389999 4.732975 5.159204 4.975682 5.895960 4.525986 4.325175 4.395544 4.227368 3.884337 3.819279 4.189595 3.680460 5.567335 2.374434 6.341698 5.927878 7.107812 0.000000 9.339443 8.642828 8.317222 4.361861 5.478532 4.243226 2.389181 1.422650 5.902425 5.103841 5.578511 6.174251 4.480344 4.780846 4.358422 4.980871 4.288215 4.227212 4.962836 4.765933 6.280136 3.684819 7.218937 6.993229 8.249148 1.508067 0.000000 10.664145 10.290763 9.956470 3.286256 6.415642 4.254212 4.136936 1.421093 7.484636 4.399751 5.842287 5.835436 4.067973 5.083938 3.835541 5.531155 4.492144 4.648802 5.879324 6.213683 7.004413 5.507288 8.202330 8.348191 9.753650 3.683361 2.370071 0.000000 10.612786 10.338158 10.761748 2.440517 5.136786 4.727492 5.909240 4.330122 8.041178 1.089882 3.369179 2.227242 2.221850 3.412920 2.115343 3.911857 3.390557 4.551394 5.922115 6.786109 6.641070 6.635735 7.965825 8.527051 9.999799 5.963104 5.678843 4.517086 0.000000 8.623775 7.724544 8.904066 5.153146 2.489709 5.759690 5.499177 5.799694 6.242620 3.362399 1.089582 2.219834 3.400825 2.221674 3.849664 2.121573 3.425296 4.683031 5.099558 5.391532 5.810922 5.258695 6.626992 6.765387 7.924096 5.679391 6.448794 6.887032 4.303889 0.000000 9.028541 8.756883 9.584582 3.697129 3.646342 4.856799 6.054821 5.732971 6.996752 2.210147 2.211107 1.092473 3.411464 3.418026 2.707749 2.719714 2.959997 4.185855 5.072431 5.982163 5.469351 6.221337 6.597134 7.231657 8.577793 6.489626 6.796798 6.413077 2.672260 2.679821 0.000000 10.403287 9.847191 10.771451 4.430736 4.428200 6.030633 6.622303 5.832945 8.048006 2.171349 2.178359 1.092968 2.698236 2.737584 3.418267 3.454572 3.928131 5.346159 6.305709 6.980744 6.941948 6.866497 8.048010 8.491112 9.814437 6.684337 6.918230 6.468735 2.543913 2.533353 1.775707 0.000000 11.378211 10.643999 11.241838 4.079729 5.281120 6.009365 5.905967 4.197737 8.394850 2.162557 3.167376 2.842460 1.092040 2.195437 3.394689 4.192013 4.238996 5.553854 6.735256 7.163966 7.751776 6.553733 8.942593 9.163021 10.549105 5.448700 5.289506 4.633467 2.410751 3.925206 3.867992 2.703353 0.000000 10.399775 9.699649 10.030113 3.152825 4.713755 4.744521 4.341925 2.441162 7.216000 2.213177 3.276338 3.360099 1.089502 2.215359 2.623530 3.665407 3.338809 4.394646 5.600240 5.932289 6.759339 5.201387 7.952514 8.083358 9.490270 3.831160 3.540059 3.071200 2.727638 4.243984 4.266257 3.763336 1.767920 0.000000 9.165874 8.090394 8.794776 4.523244 3.179343 5.181777 3.845338 3.652328 5.975145 3.209935 2.212101 3.346008 2.211268 1.092064 3.450191 2.592474 3.210295 4.303432 4.955540 4.893399 6.156835 4.052200 7.075059 6.930499 8.170015 3.420566 4.075434 4.854398 4.197134 2.767286 4.238246 3.798123 2.971215 2.391169 0.000000 10.362471 9.291633 10.229528 5.245132 4.081580 6.413328 5.565304 4.964108 7.427391 3.222279 2.177325 2.931852 2.195010 1.091703 4.120129 3.400544 4.213400 5.549392 6.288382 6.396046 7.327264 5.720822 8.270641 8.251958 9.467880 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1.781078 0.000000 10.471509 10.270182 9.716316 3.530557 6.850067 4.041159 4.239921 2.086436 7.435164 5.115942 6.559325 6.533138 5.003600 5.965099 4.303546 6.042894 4.849865 4.686694 5.844837 6.219925 6.872588 5.650889 8.039312 8.226117 9.608419 4.019947 2.677858 1.098287 5.196737 7.609530 6.978522 7.254889 5.632322 4.061460 5.694700 6.868248 6.938885 6.213923 6.100362 8.904420 4.539388 4.747837 2.431253 3.130602 0.000000 11.555428 11.062027 10.725933 4.300814 7.193852 5.324988 4.802202 2.088851 8.270490 5.108651 6.495290 6.538363 4.506173 5.521304 4.760893 6.327461 5.425730 5.658030 6.829337 7.028084 8.009119 6.154627 9.167135 9.218050 10.583322 4.059696 2.646501 1.098916 5.189579 7.503368 7.221292 7.056691 4.898542 3.445190 5.242115 6.223191 8.157442 6.676523 6.354142 10.105934 4.286490 4.698891 2.939260 2.491997 1.786960 0.000000 10.964701 10.675491 10.458296 2.700896 6.424967 4.278014 4.742060 2.032982 7.911740 3.757853 5.546947 5.271085 3.631508 4.881055 3.376555 5.402247 4.330907 4.687090 6.068129 6.600308 7.098008 6.040825 8.383262 8.676674 10.135207 4.422259 3.288860 1.090259 3.664233 6.622026 5.815989 5.834538 4.080484 2.777888 4.891075 5.693032 7.049060 6.797643 6.203981 9.237690 4.519219 5.339538 3.601055 3.641357 1.781187 1.783677 0.000000 8.440665 8.534670 8.349137 1.009134 4.701131 1.588005 3.895449 3.133291 5.933162 3.225539 4.576628 4.273200 4.081060 4.815189 1.869969 3.822763 2.365442 2.223263 3.674503 4.691643 4.359807 4.841796 5.725878 6.338036 7.841626 4.528329 4.167769 3.377883 3.425665 5.584748 4.279268 5.220231 4.940163 3.801791 4.898825 5.864646 4.098627 5.793509 5.155738 6.443510 4.716330 5.561006 4.242101 5.114391 3.347668 4.467155 3.057425 0.000000 C19H20F3NO5 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9919,-.7711,.6705;5.3816,-.5823,-1.4082;5.6822,1.1971,-.2011;-3.0129,-.2011,2.1155;.0315,-1.7805,-1.1573;-.639,.5776,2.2548;-.3298,1.9133,-.6003;-3.1392,2.1112,.0374;2.9264,.5631,-.5658;-3.7537,-1.6948,.4263;-2.2642,-2.4431,-1.2392;-3.1497,-2.9999,-.1144;-4.2275,-.9812,-.8778;-3.2069,-1.4271,-1.9583;-2.6623,-.8903,1.06;-1.0814,-1.6991,-.6393;-1.3591,-.8754,.548;-.3566,-.0758,1.2284;1.0947,-.0872,.8298;1.6228,.5756,-.2948;1.9727,-.7423,1.6861;.7591,1.3115,-1.2836;3.3343,-.7691,1.392;3.7455,-.1058,.2484;5.1981,-.0689,-.1679;-1.3225,2.4366,-1.4811;-2.4002,3.104,-.6642;-4.1011,2.6626,.9263;-4.5574,-1.8257,1.1506;-1.8682,-3.1997,-1.9159;-2.5937,-3.5641,.638;-3.9368,-3.6399,-.5212;-5.2312,-1.3416,-1.1129;-4.2722,.1009,-.7591;-2.6506,-.5857,-2.3767;-3.7076,-1.9314,-2.787;1.596,-1.2436,2.5699;1.3652,2.0648,-1.8002;.3938,.5933,-2.0308;4.0377,-1.2815,2.0338;-1.7498,1.6263,-2.0874;-.8738,3.1768,-2.1576;-1.9451,3.812,.0425;-3.0624,3.6682,-1.337;-3.6184,3.2541,1.7158;-4.8185,3.3016,.3927;-4.6358,1.8302,1.3843;-2.1951,.3066,2.4186; 0.3352046 0.1042341 0.0957113 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= 736 RedAO= T EigKep= 1.28D-06 NBF= 736 NBsUse= 733 1.00D-06 EigRej= 8.96D-07 NBFU= 733 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= 759 759 759 759 759 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1466.95344520697 -1466.95344520688 0.000000000085 -1466.95344521 2 1.461420814622e+03 -9.194282977147e+03 3.389057807338e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323438970 LenY= 11322854510 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. PT788.200S 2023-04-22T09:07:33.000 -24.72446 -24.71996 -24.71987 -19.17930 -19.13633 -19.13481 -19.12811 -19.11199 -14.33470 -10.43779 -10.28899 -10.28509 -10.26659 -10.24233 -10.23768 -10.22369 -10.21805 -10.21501 -10.21113 -10.20654 -10.20446 -10.20112 -10.19200 -10.19024 -10.18137 -10.17606 -10.17216 -10.17193 -1.32712 -1.24092 -1.23649 -1.10931 -1.05970 -1.05084 -1.04476 -1.03313 -0.97721 -0.87776 -0.83478 -0.82408 -0.79522 -0.77146 -0.75259 -0.73628 -0.72180 -0.71136 -0.67691 -0.66602 -0.65492 -0.63432 -0.62605 -0.60682 -0.60594 -0.60559 -0.60101 -0.57864 -0.57294 -0.55538 -0.53176 -0.52533 -0.50837 -0.50057 -0.49682 -0.48957 -0.48535 -0.48315 -0.48142 -0.47943 -0.46912 -0.46467 -0.46216 -0.45645 -0.44937 -0.44763 -0.44579 -0.44415 -0.43587 -0.42464 -0.42082 -0.41957 -0.41655 -0.41270 -0.40417 -0.39938 -0.39502 -0.39013 -0.38193 -0.36860 -0.36628 -0.35465 -0.35189 -0.34441 -0.34116 -0.33975 -0.33488 -0.32472 -0.31057 -0.29886 -0.29049 -0.27727 -0.27381 -0.26553 -0.25809 -0.25272 -0.07341 -0.05655 -0.04652 -0.03362 0.00415 0.01177 0.01577 0.01694 0.02593 0.02985 0.03307 0.03590 0.03799 0.04551 0.04571 0.05253 0.05331 0.05916 0.06033 0.06189 0.06472 0.06825 0.07341 0.07478 0.07537 0.08412 0.08552 0.08874 0.09331 0.09750 0.09870 0.10310 0.10777 0.10837 0.10977 0.11323 0.11711 0.12061 0.12216 0.12722 0.12856 0.13235 0.13650 0.13876 0.14014 0.14558 0.14598 0.15188 0.15407 0.15724 0.15859 0.16274 0.16711 0.16954 0.17173 0.17203 0.17689 0.17758 0.18064 0.18271 0.18345 0.18583 0.18768 0.19058 0.19299 0.19471 0.19753 0.20024 0.20194 0.20308 0.20786 0.20907 0.21110 0.21379 0.21434 0.21975 0.22028 0.22307 0.22439 0.22772 0.23147 0.23235 0.23347 0.23699 0.23910 0.23945 0.24371 0.24611 0.24641 0.24991 0.25282 0.25402 0.25874 0.26075 0.26531 0.26658 0.26795 0.27080 0.27539 0.27655 0.28357 0.28413 0.28609 0.28764 0.29049 0.29129 0.29640 0.29929 0.30011 0.30172 0.30323 0.30836 0.31677 0.31898 0.32362 0.32636 0.32838 0.33369 0.33493 0.33892 0.34100 0.34473 0.34775 0.35077 0.35438 0.35960 0.36022 0.36434 0.36481 0.36967 0.37024 0.37510 0.37801 0.38232 0.38264 0.38485 0.38835 0.39248 0.39611 0.39984 0.40570 0.40754 0.40976 0.41308 0.41797 0.42179 0.42705 0.43307 0.43549 0.44314 0.44561 0.45007 0.45536 0.46412 0.46876 0.47324 0.47924 0.48352 0.48700 0.49391 0.49808 0.51300 0.52271 0.52346 0.52968 0.53520 0.53684 0.54370 0.54833 0.55248 0.55872 0.56050 0.56256 0.57258 0.57585 0.58050 0.58649 0.59112 0.59482 0.60244 0.61479 0.61759 0.61913 0.62724 0.63610 0.64119 0.64526 0.64753 0.65272 0.65724 0.66271 0.66578 0.67187 0.67589 0.67866 0.67872 0.68984 0.69186 0.69549 0.69930 0.70415 0.70519 0.71293 0.71846 0.72241 0.72567 0.72713 0.72928 0.73622 0.73988 0.74199 0.74692 0.74989 0.75588 0.75678 0.76451 0.76578 0.77246 0.77442 0.77762 0.78178 0.78310 0.78996 0.79955 0.80405 0.81105 0.82059 0.82779 0.83737 0.83763 0.85269 0.85462 0.86244 0.87558 0.88198 0.89323 0.90439 0.91618 0.92586 0.93618 0.94858 0.95280 0.96046 0.97638 0.98318 0.99097 1.00114 1.00706 1.01184 1.01927 1.02875 1.03057 1.04288 1.04379 1.05754 1.06823 1.07582 1.08486 1.08682 1.09060 1.09713 1.11041 1.12012 1.12181 1.13997 1.14391 1.15886 1.16118 1.17911 1.18718 1.18857 1.20280 1.21377 1.21484 1.22481 1.22597 1.24575 1.25232 1.25980 1.26697 1.27003 1.28368 1.28517 1.29477 1.30429 1.30702 1.32680 1.33227 1.33821 1.34908 1.35484 1.36556 1.38261 1.38471 1.40045 1.41075 1.41898 1.42505 1.42965 1.43073 1.43595 1.44031 1.45677 1.46266 1.46680 1.47752 1.47953 1.48972 1.49252 1.49643 1.50040 1.51659 1.51922 1.52153 1.52726 1.53307 1.53633 1.54225 1.55130 1.55675 1.56103 1.56797 1.57344 1.57941 1.58751 1.59537 1.59771 1.60475 1.61185 1.61334 1.62104 1.62186 1.62677 1.62925 1.63017 1.64679 1.64832 1.65464 1.65845 1.66347 1.67320 1.67942 1.68019 1.68661 1.69468 1.70300 1.70924 1.71897 1.72352 1.73565 1.73930 1.74476 1.75195 1.75770 1.76600 1.77746 1.78016 1.78166 1.78715 1.79713 1.80909 1.81461 1.81859 1.82786 1.83401 1.84589 1.84842 1.85117 1.86117 1.86764 1.87402 1.87969 1.88072 1.89375 1.90105 1.91635 1.92159 1.92311 1.93814 1.94561 1.95199 1.95706 1.96892 1.97459 1.98454 1.99647 2.00915 2.01975 2.02846 2.03037 2.04287 2.04824 2.05988 2.06533 2.07605 2.08316 2.08991 2.10054 2.10741 2.11527 2.12183 2.14270 2.14517 2.16025 2.16162 2.17058 2.17618 2.19754 2.20133 2.21237 2.21822 2.21855 2.24385 2.24684 2.25087 2.26122 2.26858 2.27550 2.29688 2.31806 2.33944 2.34657 2.35726 2.36912 2.38018 2.40405 2.41931 2.45669 2.46019 2.47719 2.48696 2.49605 2.50096 2.50398 2.51803 2.52939 2.53337 2.54187 2.55090 2.55839 2.56475 2.57831 2.58799 2.60091 2.62136 2.62545 2.63430 2.63859 2.64894 2.66081 2.66983 2.69106 2.70023 2.70416 2.72435 2.73736 2.74345 2.75193 2.75745 2.76309 2.78682 2.79242 2.79538 2.80563 2.81162 2.81837 2.83437 2.84736 2.84923 2.86419 2.86489 2.87611 2.89338 2.89736 2.90925 2.91361 2.91813 2.92033 2.92549 2.93908 2.94831 2.95603 2.97451 2.98202 2.98465 2.99120 3.00560 3.00947 3.02801 3.05170 3.06316 3.06799 3.08318 3.09179 3.09278 3.10092 3.10524 3.12057 3.13912 3.16687 3.17168 3.18983 3.20441 3.21918 3.22297 3.24429 3.24640 3.26044 3.27210 3.27668 3.28287 3.30048 3.31897 3.33986 3.35054 3.36232 3.37601 3.38213 3.40734 3.43105 3.45102 3.47890 3.51577 3.53092 3.58182 3.60165 3.61638 3.65015 3.68733 3.70325 3.72031 3.73871 3.74204 3.76236 3.76549 3.77791 3.77956 3.78398 3.80742 3.83224 3.83447 3.84487 3.86391 3.87847 3.89223 3.89719 3.91181 3.92085 3.96678 3.97535 3.98363 4.00070 4.03933 4.07383 4.08349 4.11806 4.13109 4.13574 4.14300 4.15981 4.16247 4.16680 4.19135 4.19846 4.28312 4.29841 4.31128 4.31299 4.33068 4.42083 4.44292 4.46689 4.53626 4.70817 4.89281 4.92839 5.08306 5.09505 5.14324 5.15462 5.20062 5.25976 5.29251 5.29550 5.46850 5.48708 5.51580 5.67253 5.72290 5.74149 5.81910 5.85238 6.30331 6.33471 6.35654 6.37503 6.38599 6.42296 6.46964 6.71214 6.75089 23.51410 23.68078 23.75370 23.84141 23.85075 23.86298 23.87898 23.88231 23.91527 23.92558 23.94439 23.94999 23.96608 24.00261 24.00447 24.04373 24.06863 24.08287 24.13917 35.68943 49.94828 49.96308 49.98030 50.03805 50.04738 66.74354 66.75887 66.82810 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 F F F O O O O O N 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 -0.152446 -0.111130 -0.108696 -0.162375 -0.288453 -0.265691 -0.042886 -0.198861 0.040586 0.501852 0.382179 -0.882900 -0.321873 -0.467333 -0.597450 -1.067223 1.291516 -0.249975 0.695612 -0.549474 -0.268524 -0.078079 -0.080259 -0.859741 0.974850 -0.109899 -0.296066 -0.328808 0.185594 0.172573 0.168596 0.177402 0.172430 0.174869 0.167065 0.174467 0.175750 0.187473 0.191491 0.184010 0.162394 0.173069 0.164823 0.175603 0.160535 0.150590 0.173675 0.309140 -0.00000 -10.3799 -0.9280 0.1912 10.4230 -165.6541 -148.2933 -160.8288 -1.4835 16.9209 -11.1879 -7.3954 9.9655 -2.5701 -1.4835 16.9209 -11.1879 -182.8460 36.5469 -10.1592 -46.4848 -26.6442 29.1597 17.7578 4.3257 -5.5068 -16.9698 -10377.5560 -2532.4707 -1527.5947 -65.5419 133.4521 -80.8959 -33.6911 20.8427 -40.7111 -1912.7322 -1877.2830 -659.3826 21.9782 16.9172 -33.5646 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-04-22T00:00:00.000 0 Wavefunction bicyclopyrone CONF1474 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1466.9534452 RMSD=2.460e-10 Dipole=3.9193991,1.1920477,0.1825328 Quadrupole=-4.5362564,1.3453005,3.1909559,-5.3682159,7.5977045,13.0471815 PG=C01 [X(C19H20F3N1O5)] 0 -5.1466302453 -2.7077465907 -1.2585201898 0 -4.6662132889 -2.7102618785 0.8623634341 0 -5.6091275158 -0.97165147 -0.0331407334 0 2.9844192738 1.4167944644 -1.8697107678 0 0.7415328865 -1.7736586078 0.8255787309 0 0.4932316279 1.2739642957 -2.0558616704 0 -0.3159816118 1.8248955433 0.9563350804 0 2.2144118791 3.1658062963 0.5857742616 0 -2.8204292101 -0.5995215644 0.429677188 0 4.2238191986 0.0079066059 -0.4162650873 0 3.1168603379 -1.5432355402 0.9697354111 0 4.1542382407 -1.5057412455 -0.1624111831 0 4.3845217764 0.5809206747 1.025981768 0 3.601129639 -0.4094864157 1.9277905293 0 2.9134772207 0.4576683643 -0.9824465605 0 1.7444298258 -1.1886553813 0.4188682623 0 1.6979332925 -0.1089501698 -0.5796900698 0 0.472063591 0.3782283866 -1.1856119675 0 -0.8698441843 -0.2452238691 -0.9103450331 0 -1.6164861499 -0.0542099014 0.2682312061 0 -1.4298526965 -1.0006014135 -1.9346413343 0 -1.1011576742 0.7438888041 1.4356129512 0 -2.6822269177 -1.5847972903 -1.7576175108 0 -3.3208338475 -1.3537884431 -0.5511258048 0 -4.6823903104 -1.9372364185 -0.2501577581 0 0.399730615 2.4981336658 1.9904956018 0 1.1506273034 3.6602784375 1.3906295541 0 2.9023190277 4.1936171759 -0.1141506075 0 5.0220810544 0.3252576092 -1.0870184212 0 3.0317427787 -2.5075480643 1.4697811514 0 3.857455909 -2.0794724661 -1.0434621559 0 5.1221472899 -1.8748871088 0.1861045059 0 5.4484634759 0.5791375939 1.2721052875 0 4.0178364739 1.6039632986 1.1030527664 0 2.7655297817 0.0693808277 2.4426323142 0 4.2499506294 -0.8421611659 2.6917537994 0 -0.8859771629 -1.1470785472 -2.8604615276 0 -1.9502554878 1.1053139852 2.0273237813 0 -0.4963728278 0.0823978408 2.0714067465 0 -3.1357773192 -2.1872109848 -2.5326531382 0 1.0976153208 1.8028940456 2.4766508993 0 -0.2996521498 2.8750878108 2.7491515471 0 0.4663195452 4.2715880809 0.7858135443 0 1.546261531 4.2886056202 2.2020315765 0 2.2370072553 4.7047204951 -0.8229293607 0 3.3217188342 4.9369949352 0.5780262176 0 3.7148662695 3.722624088 -0.6678635689 0 2.0373950823 1.6343754011 -2.1420267584 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H20F3NO5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1466,-2.7077,-1.2585;-4.6662,-2.7103,.8624;-5.6091,-.9717,-.0331;2.9844,1.4168,-1.8697;.7415,-1.7737,.8256;.4932,1.274,-2.0559;-.316,1.8249,.9563;2.2144,3.1658,.5858;-2.8204,-.5995,.4297;4.2238,.0079,-.4163;3.1169,-1.5432,.9697;4.1542,-1.5057,-.1624;4.3845,.5809,1.026;3.6011,-.4095,1.9278;2.9135,.4577,-.9824;1.7444,-1.1887,.4189;1.6979,-.109,-.5797;.4721,.3782,-1.1856;-.8698,-.2452,-.9103;-1.6165,-.0542,.2682;-1.4299,-1.0006,-1.9346;-1.1012,.7439,1.4356;-2.6822,-1.5848,-1.7576;-3.3208,-1.3538,-.5511;-4.6824,-1.9372,-.2502;.3997,2.4981,1.9905;1.1506,3.6603,1.3906;2.9023,4.1936,-.1142;5.0221,.3253,-1.087;3.0317,-2.5075,1.4698;3.8575,-2.0795,-1.0435;5.1221,-1.8749,.1861;5.4485,.5791,1.2721;4.0178,1.604,1.1031;2.7655,.0694,2.4426;4.25,-.8422,2.6918;-.886,-1.1471,-2.8605;-1.9503,1.1053,2.0273;-.4964,.0824,2.0714;-3.1358,-2.1872,-2.5327;1.0976,1.8029,2.4767;-.2997,2.8751,2.7492;.4663,4.2716,.7858;1.5463,4.2886,2.202;2.237,4.7047,-.8229;3.3217,4.937,.578;3.7149,3.7226,-.6679;2.0374,1.6344,-2.142; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/bicyclopyrone/gaussian/oc #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bicyclopyrone CONF1474 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 19 19 16 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 764 A 736 A 736 1168 764 104 104 2876.9090972269 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 -0.0607845930 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.174616 0.000000 2.174738 2.171124 0.000000 9.137798 9.112025 9.106410 0.000000 6.315572 5.488378 6.458444 4.740687 0.000000 6.949663 7.142126 6.809771 2.502213 4.201471 0.000000 6.984669 6.284982 6.067712 4.364141 3.753002 3.167283 0.000000 9.596092 9.052496 8.871831 3.111488 5.159960 3.676924 2.887602 0.000000 3.564524 2.837140 2.851231 6.561172 3.771327 4.546229 3.525255 6.289013 0.000000 9.792318 9.383816 9.889042 2.373517 4.103958 4.267138 5.078905 3.874807 7.120816 0.000000 8.637505 7.870814 8.802007 4.103873 2.390828 4.896354 4.809251 4.810085 6.036031 2.356353 0.000000 9.442056 8.961105 9.778818 3.581140 3.562929 4.971407 5.685737 5.113322 7.058172 1.536364 1.536006 0.000000 10.338140 9.631950 10.168837 3.323253 4.342300 5.012006 4.862824 3.403644 7.325322 1.560207 2.474302 2.412357 0.000000 9.589467 8.647408 9.433457 4.258715 3.354569 5.325647 4.613020 4.062845 6.596732 2.461007 1.561337 2.424180 1.551731 0.000000 8.663798 8.419668 8.693614 1.308508 3.600711 2.770586 4.007192 3.206559 5.999119 1.496611 2.802855 2.463113 2.492578 3.113568 0.000000 7.253136 6.603660 7.370631 3.682871 1.230221 3.708676 3.689940 4.382930 4.602731 2.876905 1.520772 2.499121 3.235749 2.516204 2.457791 0.000000 7.352728 7.024863 7.378083 2.376362 2.379230 2.354324 3.186689 3.514127 4.655651 2.533863 2.543865 2.856323 3.204974 3.162268 1.400292 1.471409 0.000000 6.410794 6.335208 6.334923 2.803309 2.957722 1.249050 2.702184 3.734190 3.795479 3.847688 3.915673 4.260832 4.498840 4.483840 2.451140 2.578449 1.451634 0.000000 4.947337 4.861206 4.874217 4.305582 2.818879 2.340538 2.841945 4.835921 2.392900 5.123826 4.594927 5.233518 5.660410 5.298264 3.848737 3.080795 2.592563 1.505052 0.000000 4.672702 4.087596 4.107762 5.282327 2.971093 3.408279 2.386595 5.014491 1.331506 5.880609 5.011375 5.966042 6.081914 5.486700 4.727238 3.550410 3.421600 2.581221 1.408191 0.000000 4.145590 4.606539 4.591610 5.033271 3.596018 2.981040 4.193076 6.082114 2.772106 5.940249 5.422403 5.880309 6.713676 6.370132 4.679502 3.956064 3.523348 2.465665 1.390463 2.404815 0.000000 5.961375 4.996938 5.042034 5.298104 3.178946 3.874720 1.419431 4.192960 2.402614 5.685640 4.820753 5.935798 5.503366 4.866623 4.695341 3.586902 3.552983 3.078888 2.556437 1.505093 3.809186 0.000000 2.753797 3.473784 3.452031 6.413501 4.293099 4.283107 4.958897 7.213653 2.402941 7.213141 6.408556 7.020555 7.897955 7.378628 6.007034 4.948667 4.769847 3.759017 2.407708 2.753646 1.393221 4.256675 0.000000 2.380576 2.376556 2.377104 7.012205 4.309806 4.869950 4.626619 7.235898 1.334653 7.667737 6.617614 7.486714 8.099560 7.412848 6.506462 5.159947 5.170925 4.217645 2.713909 2.294570 2.369529 3.643397 1.384488 0.000000 1.351295 1.354819 1.355836 8.523640 5.531990 6.352908 5.888530 8.620076 2.391350 9.117661 7.903903 8.847592 9.496238 8.700240 7.998063 6.504766 6.645280 5.727552 4.223063 3.635146 3.780710 4.780741 2.529289 1.511565 0.000000 8.271603 7.352813 7.227786 4.769812 4.440954 4.228515 1.426528 2.389999 4.732975 5.159204 4.975682 5.895960 4.525986 4.325175 4.395544 4.227368 3.884337 3.819279 4.189595 3.680460 5.567335 2.374434 6.341698 5.927878 7.107812 0.000000 9.339443 8.642828 8.317222 4.361861 5.478532 4.243226 2.389181 1.422650 5.902425 5.103841 5.578511 6.174251 4.480344 4.780846 4.358422 4.980871 4.288215 4.227212 4.962836 4.765933 6.280136 3.684819 7.218937 6.993229 8.249148 1.508067 0.000000 10.664145 10.290763 9.956470 3.286256 6.415642 4.254212 4.136936 1.421093 7.484636 4.399751 5.842287 5.835436 4.067973 5.083938 3.835541 5.531155 4.492144 4.648802 5.879324 6.213683 7.004413 5.507288 8.202330 8.348191 9.753650 3.683361 2.370071 0.000000 10.612786 10.338158 10.761748 2.440517 5.136786 4.727492 5.909240 4.330122 8.041178 1.089882 3.369179 2.227242 2.221850 3.412920 2.115343 3.911857 3.390557 4.551394 5.922115 6.786109 6.641070 6.635735 7.965825 8.527051 9.999799 5.963104 5.678843 4.517086 0.000000 8.623775 7.724544 8.904066 5.153146 2.489709 5.759690 5.499177 5.799694 6.242620 3.362399 1.089582 2.219834 3.400825 2.221674 3.849664 2.121573 3.425296 4.683031 5.099558 5.391532 5.810922 5.258695 6.626992 6.765387 7.924096 5.679391 6.448794 6.887032 4.303889 0.000000 9.028541 8.756883 9.584582 3.697129 3.646342 4.856799 6.054821 5.732971 6.996752 2.210147 2.211107 1.092473 3.411464 3.418026 2.707749 2.719714 2.959997 4.185855 5.072431 5.982163 5.469351 6.221337 6.597134 7.231657 8.577793 6.489626 6.796798 6.413077 2.672260 2.679821 0.000000 10.403287 9.847191 10.771451 4.430736 4.428200 6.030633 6.622303 5.832945 8.048006 2.171349 2.178359 1.092968 2.698236 2.737584 3.418267 3.454572 3.928131 5.346159 6.305709 6.980744 6.941948 6.866497 8.048010 8.491112 9.814437 6.684337 6.918230 6.468735 2.543913 2.533353 1.775707 0.000000 11.378211 10.643999 11.241838 4.079729 5.281120 6.009365 5.905967 4.197737 8.394850 2.162557 3.167376 2.842460 1.092040 2.195437 3.394689 4.192013 4.238996 5.553854 6.735256 7.163966 7.751776 6.553733 8.942593 9.163021 10.549105 5.448700 5.289506 4.633467 2.410751 3.925206 3.867992 2.703353 0.000000 10.399775 9.699649 10.030113 3.152825 4.713755 4.744521 4.341925 2.441162 7.216000 2.213177 3.276338 3.360099 1.089502 2.215359 2.623530 3.665407 3.338809 4.394646 5.600240 5.932289 6.759339 5.201387 7.952514 8.083358 9.490270 3.831160 3.540059 3.071200 2.727638 4.243984 4.266257 3.763336 1.767920 0.000000 9.165874 8.090394 8.794776 4.523244 3.179343 5.181777 3.845338 3.652328 5.975145 3.209935 2.212101 3.346008 2.211268 1.092064 3.450191 2.592474 3.210295 4.303432 4.955540 4.893399 6.156835 4.052200 7.075059 6.930499 8.170015 3.420566 4.075434 4.854398 4.197134 2.767286 4.238246 3.798123 2.971215 2.391169 0.000000 10.362471 9.291633 10.229528 5.245132 4.081580 6.413328 5.565304 4.964108 7.427391 3.222279 2.177325 2.931852 2.195010 1.091703 4.120129 3.400544 4.213400 5.549392 6.288382 6.396046 7.327264 5.720822 8.270641 8.251958 9.467880 5.145243 5.618780 5.920158 4.029661 2.398074 3.954343 2.847021 2.339215 2.925982 1.759681 0.000000 4.811971 5.531108 5.507510 4.747104 4.077779 2.900180 4.870879 6.331661 3.855767 5.780840 5.554283 5.728166 6.772635 6.603448 4.531888 4.204138 3.599475 2.641204 2.148617 3.393630 1.083697 4.698757 2.152760 3.362185 4.674483 6.202612 6.732772 7.100454 6.341768 5.995866 5.164398 6.775605 7.757775 6.879322 6.552563 7.569533 0.000000 5.962635 4.826197 4.684725 6.295627 4.120485 4.761457 2.082226 4.864992 2.493219 6.730128 5.814548 6.991237 6.434833 5.755207 5.756219 4.636823 4.645454 4.088917 3.408979 2.133144 4.516953 1.096229 4.700879 3.817600 4.680662 2.731984 4.068009 6.137671 7.676008 6.179315 7.300829 7.892437 7.455753 6.059790 4.846057 6.532739 5.486019 0.000000 6.363821 5.162199 5.628534 5.424844 2.555278 4.408343 2.076590 4.366104 2.926009 5.336129 4.112398 5.398177 5.016430 4.129419 4.592812 3.060663 3.446724 3.410800 3.022856 2.127148 4.253551 1.098894 4.713695 4.113136 5.195318 2.577853 3.997161 5.764537 6.363015 4.417847 5.773380 6.241242 6.018863 4.861168 3.282984 4.875164 5.097718 1.778223 0.000000 2.436781 3.760579 3.720566 7.133383 5.146094 5.037536 6.018412 8.185591 3.375737 7.966260 7.195617 7.695893 8.768200 8.272955 6.781741 5.790079 5.612307 4.627366 3.396712 3.834435 2.162369 5.336493 1.081337 2.157612 2.768444 7.410205 8.243697 9.111681 8.657541 7.359375 7.150847 8.699569 9.788670 8.874996 8.041834 9.146178 2.500187 5.748006 5.771910 0.000000 8.560840 7.496414 7.679685 4.753942 3.955321 4.603120 2.076078 2.584604 5.031180 4.622131 4.188643 5.220600 3.794919 3.385773 4.131869 3.688117 3.654689 3.979090 4.420116 3.961351 5.805789 2.653272 6.610045 6.217296 7.404899 1.098521 2.152238 3.960400 5.503143 4.830585 5.922895 5.913504 4.677434 3.233270 2.405860 4.120656 6.412624 3.158802 2.380153 7.676958 0.000000 8.409677 7.336413 7.122435 5.851977 5.137611 5.126443 2.077826 3.329450 4.879261 6.221124 5.861780 6.892460 5.493087 5.165187 5.485703 5.111018 4.896531 4.723581 4.842869 4.058300 6.183546 2.628651 6.773345 6.156522 7.166779 1.098540 2.136684 4.493288 7.038372 6.458154 7.497542 7.650319 6.363481 4.792297 4.166688 5.875383 6.927435 2.525396 2.880478 7.846524 1.782193 0.000000 9.186709 8.665736 8.066803 4.641388 6.051639 4.130568 2.574369 2.078123 5.887042 5.808853 6.393072 6.919350 5.388044 5.748357 4.864289 5.619829 4.750851 4.364035 5.006384 4.828923 6.228349 3.914574 7.118963 6.911932 8.132155 2.144955 1.098990 2.598097 6.311576 7.280515 7.428461 7.734051 6.220324 4.453104 5.068527 6.640701 6.669781 4.172107 4.486518 8.105764 3.058090 2.528166 0.000000 10.281982 9.453766 9.157832 5.186008 6.268433 5.322273 3.330102 2.078314 6.789920 5.687634 6.164066 6.779866 4.815158 5.135149 5.165875 5.763621 5.205716 5.284040 6.006668 5.709869 7.344728 4.490127 8.249594 7.943872 9.141687 2.136603 1.099861 2.685631 6.213477 6.995038 7.511809 7.405374 5.463707 3.811003 4.398450 5.820183 7.816091 4.731754 4.677777 9.288430 2.540760 2.388466 1.781078 0.000000 10.471509 10.270182 9.716316 3.530557 6.850067 4.041159 4.239921 2.086436 7.435164 5.115942 6.559325 6.533138 5.003600 5.965099 4.303546 6.042894 4.849865 4.686694 5.844837 6.219925 6.872588 5.650889 8.039312 8.226117 9.608419 4.019947 2.677858 1.098287 5.196737 7.609530 6.978522 7.254889 5.632322 4.061460 5.694700 6.868248 6.938885 6.213923 6.100362 8.904420 4.539388 4.747837 2.431253 3.130602 0.000000 11.555428 11.062027 10.725933 4.300814 7.193852 5.324988 4.802202 2.088851 8.270490 5.108651 6.495290 6.538363 4.506173 5.521304 4.760893 6.327461 5.425730 5.658030 6.829337 7.028084 8.009119 6.154627 9.167135 9.218050 10.583322 4.059696 2.646501 1.098916 5.189579 7.503368 7.221292 7.056691 4.898542 3.445190 5.242115 6.223191 8.157442 6.676523 6.354142 10.105934 4.286490 4.698891 2.939260 2.491997 1.786960 0.000000 10.964701 10.675491 10.458296 2.700896 6.424967 4.278014 4.742060 2.032982 7.911740 3.757853 5.546947 5.271085 3.631508 4.881055 3.376555 5.402247 4.330907 4.687090 6.068129 6.600308 7.098008 6.040825 8.383262 8.676674 10.135207 4.422259 3.288860 1.090259 3.664233 6.622026 5.815989 5.834538 4.080484 2.777888 4.891075 5.693032 7.049060 6.797643 6.203981 9.237690 4.519219 5.339538 3.601055 3.641357 1.781187 1.783677 0.000000 8.440665 8.534670 8.349137 1.009134 4.701131 1.588005 3.895449 3.133291 5.933162 3.225539 4.576628 4.273200 4.081060 4.815189 1.869969 3.822763 2.365442 2.223263 3.674503 4.691643 4.359807 4.841796 5.725878 6.338036 7.841626 4.528329 4.167769 3.377883 3.425665 5.584748 4.279268 5.220231 4.940163 3.801791 4.898825 5.864646 4.098627 5.793509 5.155738 6.443510 4.716330 5.561006 4.242101 5.114391 3.347668 4.467155 3.057425 0.000000 C19H20F3NO5 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9919,-.7711,.6705;5.3816,-.5823,-1.4082;5.6822,1.1971,-.2011;-3.0129,-.2011,2.1155;.0315,-1.7805,-1.1573;-.639,.5776,2.2548;-.3298,1.9133,-.6003;-3.1392,2.1112,.0374;2.9264,.5631,-.5658;-3.7537,-1.6948,.4263;-2.2642,-2.4431,-1.2392;-3.1497,-2.9999,-.1144;-4.2275,-.9812,-.8778;-3.2069,-1.4271,-1.9583;-2.6623,-.8903,1.06;-1.0814,-1.6991,-.6393;-1.3591,-.8754,.548;-.3566,-.0758,1.2284;1.0947,-.0872,.8298;1.6228,.5756,-.2948;1.9727,-.7423,1.6861;.7591,1.3115,-1.2836;3.3343,-.7691,1.392;3.7455,-.1058,.2484;5.1981,-.0689,-.1679;-1.3225,2.4366,-1.4811;-2.4002,3.104,-.6642;-4.1011,2.6626,.9263;-4.5574,-1.8257,1.1506;-1.8682,-3.1997,-1.9159;-2.5937,-3.5641,.638;-3.9368,-3.6399,-.5212;-5.2312,-1.3416,-1.1129;-4.2722,.1009,-.7591;-2.6506,-.5857,-2.3767;-3.7076,-1.9314,-2.787;1.596,-1.2436,2.5699;1.3652,2.0648,-1.8002;.3938,.5933,-2.0308;4.0377,-1.2815,2.0338;-1.7498,1.6263,-2.0874;-.8738,3.1768,-2.1576;-1.9451,3.812,.0425;-3.0624,3.6682,-1.337;-3.6184,3.2541,1.7158;-4.8185,3.3016,.3927;-4.6358,1.8302,1.3843;-2.1951,.3066,2.4186; 0.3352046 0.1042341 0.0957113 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= 736 RedAO= T EigKep= 1.28D-06 NBF= 736 NBsUse= 733 1.00D-06 EigRej= 8.96D-07 NBFU= 733 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= 759 759 759 759 759 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1466.95344520697 -1466.95344520707 -0.000000000094 -1466.95344521 2 1.461420814622e+03 -9.194282977147e+03 3.389057807338e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323438970 LenY= 11322854510 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 3.9907 310.68 0.0208 0.000 100 105 -0.12692 101 105 0.15506 104 105 0.65600 104 106 0.10291 -1466.80678843 2 Singlet-A 4.1734 297.08 0.0033 0.000 100 105 -0.12613 101 105 0.10429 101 107 0.10543 104 106 -0.23441 104 107 0.54210 104 108 0.27334 3 Singlet-A 4.2131 294.28 0.0073 0.000 98 105 -0.15078 100 105 0.41486 101 105 -0.40537 103 105 0.20281 104 105 0.21226 104 107 0.13904 4 Singlet-A 4.3399 285.69 0.0650 0.000 100 105 -0.18812 102 105 0.15669 103 105 0.64356 5 Singlet-A 4.5500 272.49 0.0679 0.000 102 105 0.66482 103 105 -0.13056 103 106 0.11317 6 Singlet-A 4.6549 266.35 0.0838 0.000 104 106 0.63457 104 107 0.25972 7 Singlet-A 4.7391 261.62 0.0544 0.000 100 105 0.42961 101 105 0.46399 102 106 0.10792 103 106 -0.20934 8 Singlet-A 4.8010 258.25 0.1345 0.000 100 105 0.11573 101 105 0.16699 102 105 -0.10949 103 106 0.63212 103 107 0.11321 9 Singlet-A 4.8933 253.38 0.0059 0.000 98 105 -0.21470 98 106 0.18252 99 105 -0.14410 99 106 0.21338 100 106 0.52202 101 105 0.14440 101 106 -0.19983 10 Singlet-A 5.0747 244.32 0.0188 0.000 99 105 0.13184 101 106 0.12343 102 106 -0.28418 103 106 -0.10906 103 107 0.57673 PT26002.900S 2023-04-22T10:01:49.000 -24.72446 -24.71996 -24.71987 -19.17930 -19.13633 -19.13481 -19.12811 -19.11199 -14.33470 -10.43779 -10.28899 -10.28509 -10.26659 -10.24233 -10.23768 -10.22369 -10.21805 -10.21501 -10.21113 -10.20654 -10.20446 -10.20112 -10.19200 -10.19024 -10.18137 -10.17606 -10.17216 -10.17193 -1.32712 -1.24092 -1.23649 -1.10931 -1.05970 -1.05084 -1.04476 -1.03313 -0.97721 -0.87776 -0.83478 -0.82408 -0.79522 -0.77146 -0.75259 -0.73628 -0.72180 -0.71136 -0.67691 -0.66602 -0.65492 -0.63432 -0.62605 -0.60682 -0.60594 -0.60559 -0.60101 -0.57864 -0.57294 -0.55538 -0.53176 -0.52533 -0.50837 -0.50057 -0.49682 -0.48957 -0.48535 -0.48315 -0.48142 -0.47943 -0.46912 -0.46467 -0.46216 -0.45645 -0.44937 -0.44763 -0.44579 -0.44415 -0.43587 -0.42464 -0.42082 -0.41957 -0.41655 -0.41270 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0.27655 0.28357 0.28413 0.28609 0.28764 0.29049 0.29129 0.29640 0.29929 0.30011 0.30172 0.30323 0.30836 0.31677 0.31898 0.32362 0.32636 0.32838 0.33369 0.33493 0.33892 0.34100 0.34473 0.34775 0.35077 0.35438 0.35960 0.36022 0.36434 0.36481 0.36967 0.37024 0.37510 0.37801 0.38232 0.38264 0.38485 0.38835 0.39248 0.39611 0.39984 0.40570 0.40754 0.40976 0.41308 0.41797 0.42179 0.42705 0.43307 0.43549 0.44314 0.44561 0.45007 0.45536 0.46412 0.46876 0.47324 0.47924 0.48352 0.48700 0.49391 0.49808 0.51300 0.52271 0.52346 0.52968 0.53520 0.53684 0.54370 0.54833 0.55248 0.55872 0.56050 0.56256 0.57258 0.57585 0.58050 0.58649 0.59112 0.59482 0.60244 0.61479 0.61759 0.61913 0.62724 0.63610 0.64119 0.64526 0.64753 0.65272 0.65724 0.66271 0.66578 0.67187 0.67589 0.67866 0.67872 0.68984 0.69186 0.69549 0.69930 0.70415 0.70519 0.71293 0.71846 0.72241 0.72567 0.72713 0.72928 0.73622 0.73988 0.74199 0.74692 0.74989 0.75588 0.75678 0.76451 0.76578 0.77246 0.77442 0.77762 0.78178 0.78310 0.78996 0.79955 0.80405 0.81105 0.82059 0.82779 0.83737 0.83763 0.85269 0.85462 0.86244 0.87558 0.88198 0.89323 0.90439 0.91618 0.92586 0.93618 0.94858 0.95280 0.96046 0.97638 0.98318 0.99097 1.00114 1.00706 1.01184 1.01927 1.02875 1.03057 1.04288 1.04379 1.05754 1.06823 1.07582 1.08486 1.08682 1.09060 1.09713 1.11041 1.12012 1.12181 1.13997 1.14391 1.15886 1.16118 1.17911 1.18718 1.18857 1.20280 1.21377 1.21484 1.22481 1.22597 1.24575 1.25232 1.25980 1.26697 1.27003 1.28368 1.28517 1.29477 1.30429 1.30702 1.32680 1.33227 1.33821 1.34908 1.35484 1.36556 1.38261 1.38471 1.40045 1.41075 1.41898 1.42505 1.42965 1.43073 1.43595 1.44031 1.45677 1.46266 1.46680 1.47752 1.47953 1.48972 1.49252 1.49643 1.50040 1.51659 1.51922 1.52153 1.52726 1.53307 1.53633 1.54225 1.55130 1.55675 1.56103 1.56797 1.57344 1.57941 1.58751 1.59537 1.59771 1.60475 1.61185 1.61334 1.62104 1.62186 1.62677 1.62925 1.63017 1.64679 1.64832 1.65464 1.65845 1.66347 1.67320 1.67942 1.68019 1.68661 1.69468 1.70300 1.70924 1.71897 1.72352 1.73565 1.73930 1.74476 1.75195 1.75770 1.76600 1.77746 1.78016 1.78166 1.78715 1.79713 1.80909 1.81461 1.81859 1.82786 1.83401 1.84589 1.84842 1.85117 1.86117 1.86764 1.87402 1.87969 1.88072 1.89375 1.90105 1.91635 1.92159 1.92311 1.93814 1.94561 1.95199 1.95706 1.96892 1.97459 1.98454 1.99647 2.00915 2.01975 2.02846 2.03037 2.04287 2.04824 2.05988 2.06533 2.07605 2.08316 2.08991 2.10054 2.10741 2.11527 2.12183 2.14270 2.14517 2.16025 2.16162 2.17058 2.17618 2.19754 2.20133 2.21237 2.21822 2.21855 2.24385 2.24684 2.25087 2.26122 2.26858 2.27550 2.29688 2.31806 2.33944 2.34657 2.35726 2.36912 2.38018 2.40405 2.41931 2.45669 2.46019 2.47719 2.48696 2.49605 2.50096 2.50398 2.51803 2.52939 2.53337 2.54187 2.55090 2.55839 2.56475 2.57831 2.58799 2.60091 2.62136 2.62545 2.63430 2.63859 2.64894 2.66081 2.66983 2.69106 2.70023 2.70416 2.72435 2.73736 2.74345 2.75193 2.75745 2.76309 2.78682 2.79242 2.79538 2.80563 2.81162 2.81837 2.83437 2.84736 2.84923 2.86419 2.86489 2.87611 2.89338 2.89736 2.90925 2.91361 2.91813 2.92033 2.92549 2.93908 2.94831 2.95603 2.97451 2.98202 2.98465 2.99120 3.00560 3.00947 3.02801 3.05170 3.06316 3.06799 3.08318 3.09179 3.09278 3.10092 3.10524 3.12057 3.13912 3.16687 3.17168 3.18983 3.20441 3.21918 3.22297 3.24429 3.24640 3.26044 3.27210 3.27668 3.28287 3.30048 3.31897 3.33986 3.35054 3.36232 3.37601 3.38213 3.40734 3.43105 3.45102 3.47890 3.51577 3.53092 3.58182 3.60165 3.61638 3.65015 3.68733 3.70325 3.72031 3.73871 3.74204 3.76236 3.76549 3.77791 3.77956 3.78398 3.80742 3.83224 3.83447 3.84487 3.86391 3.87847 3.89223 3.89719 3.91181 3.92085 3.96678 3.97535 3.98363 4.00070 4.03933 4.07383 4.08349 4.11806 4.13109 4.13574 4.14300 4.15981 4.16247 4.16680 4.19135 4.19846 4.28312 4.29841 4.31128 4.31299 4.33068 4.42083 4.44292 4.46689 4.53626 4.70817 4.89281 4.92839 5.08306 5.09505 5.14324 5.15462 5.20062 5.25976 5.29251 5.29550 5.46850 5.48708 5.51580 5.67253 5.72290 5.74149 5.81910 5.85238 6.30331 6.33471 6.35654 6.37503 6.38599 6.42296 6.46964 6.71214 6.75089 23.51410 23.68078 23.75370 23.84141 23.85075 23.86298 23.87898 23.88231 23.91527 23.92558 23.94439 23.94999 23.96608 24.00261 24.00447 24.04373 24.06863 24.08287 24.13917 35.68943 49.94828 49.96308 49.98030 50.03805 50.04738 66.74354 66.75887 66.82810 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 F F F O O O O O N 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 -0.152446 -0.111130 -0.108696 -0.162375 -0.288453 -0.265691 -0.042886 -0.198861 0.040586 0.501852 0.382179 -0.882900 -0.321873 -0.467333 -0.597450 -1.067223 1.291516 -0.249975 0.695612 -0.549474 -0.268524 -0.078079 -0.080259 -0.859741 0.974850 -0.109899 -0.296066 -0.328808 0.185594 0.172573 0.168596 0.177402 0.172430 0.174869 0.167065 0.174467 0.175750 0.187473 0.191491 0.184010 0.162394 0.173069 0.164823 0.175603 0.160535 0.150590 0.173675 0.309140 -0.00000 -10.3799 -0.9280 0.1912 10.4230 -165.6541 -148.2933 -160.8288 -1.4835 16.9209 -11.1879 -7.3954 9.9655 -2.5701 -1.4835 16.9209 -11.1879 -182.8460 36.5469 -10.1592 -46.4848 -26.6442 29.1597 17.7578 4.3257 -5.5068 -16.9698 -10377.5560 -2532.4707 -1527.5947 -65.5419 133.4521 -80.8959 -33.6911 20.8427 -40.7111 -1912.7322 -1877.2830 -659.3826 21.9782 16.9172 -33.5646 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-04-22T00:00:00.000 0 Electronic spectrum bicyclopyrone CONF1474 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1466.9534452 RMSD=2.580e-10 PG=C01 [X(C19H20F3N1O5)] 0 -5.1466302453 -2.7077465907 -1.2585201898 0 -4.6662132889 -2.7102618785 0.8623634341 0 -5.6091275158 -0.97165147 -0.0331407334 0 2.9844192738 1.4167944644 -1.8697107678 0 0.7415328865 -1.7736586078 0.8255787309 0 0.4932316279 1.2739642957 -2.0558616704 0 -0.3159816118 1.8248955433 0.9563350804 0 2.2144118791 3.1658062963 0.5857742616 0 -2.8204292101 -0.5995215644 0.429677188 0 4.2238191986 0.0079066059 -0.4162650873 0 3.1168603379 -1.5432355402 0.9697354111 0 4.1542382407 -1.5057412455 -0.1624111831 0 4.3845217764 0.5809206747 1.025981768 0 3.601129639 -0.4094864157 1.9277905293 0 2.9134772207 0.4576683643 -0.9824465605 0 1.7444298258 -1.1886553813 0.4188682623 0 1.6979332925 -0.1089501698 -0.5796900698 0 0.472063591 0.3782283866 -1.1856119675 0 -0.8698441843 -0.2452238691 -0.9103450331 0 -1.6164861499 -0.0542099014 0.2682312061 0 -1.4298526965 -1.0006014135 -1.9346413343 0 -1.1011576742 0.7438888041 1.4356129512 0 -2.6822269177 -1.5847972903 -1.7576175108 0 -3.3208338475 -1.3537884431 -0.5511258048 0 -4.6823903104 -1.9372364185 -0.2501577581 0 0.399730615 2.4981336658 1.9904956018 0 1.1506273034 3.6602784375 1.3906295541 0 2.9023190277 4.1936171759 -0.1141506075 0 5.0220810544 0.3252576092 -1.0870184212 0 3.0317427787 -2.5075480643 1.4697811514 0 3.857455909 -2.0794724661 -1.0434621559 0 5.1221472899 -1.8748871088 0.1861045059 0 5.4484634759 0.5791375939 1.2721052875 0 4.0178364739 1.6039632986 1.1030527664 0 2.7655297817 0.0693808277 2.4426323142 0 4.2499506294 -0.8421611659 2.6917537994 0 -0.8859771629 -1.1470785472 -2.8604615276 0 -1.9502554878 1.1053139852 2.0273237813 0 -0.4963728278 0.0823978408 2.0714067465 0 -3.1357773192 -2.1872109848 -2.5326531382 0 1.0976153208 1.8028940456 2.4766508993 0 -0.2996521498 2.8750878108 2.7491515471 0 0.4663195452 4.2715880809 0.7858135443 0 1.546261531 4.2886056202 2.2020315765 0 2.2370072553 4.7047204951 -0.8229293607 0 3.3217188342 4.9369949352 0.5780262176 0 3.7148662695 3.722624088 -0.6678635689 0 2.0373950823 1.6343754011 -2.1420267584 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H20F3NO5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1466,-2.7077,-1.2585;-4.6662,-2.7103,.8624;-5.6091,-.9717,-.0331;2.9844,1.4168,-1.8697;.7415,-1.7737,.8256;.4932,1.274,-2.0559;-.316,1.8249,.9563;2.2144,3.1658,.5858;-2.8204,-.5995,.4297;4.2238,.0079,-.4163;3.1169,-1.5432,.9697;4.1542,-1.5057,-.1624;4.3845,.5809,1.026;3.6011,-.4095,1.9278;2.9135,.4577,-.9824;1.7444,-1.1887,.4189;1.6979,-.109,-.5797;.4721,.3782,-1.1856;-.8698,-.2452,-.9103;-1.6165,-.0542,.2682;-1.4299,-1.0006,-1.9346;-1.1012,.7439,1.4356;-2.6822,-1.5848,-1.7576;-3.3208,-1.3538,-.5511;-4.6824,-1.9372,-.2502;.3997,2.4981,1.9905;1.1506,3.6603,1.3906;2.9023,4.1936,-.1142;5.0221,.3253,-1.087;3.0317,-2.5075,1.4698;3.8575,-2.0795,-1.0435;5.1221,-1.8749,.1861;5.4485,.5791,1.2721;4.0178,1.604,1.1031;2.7655,.0694,2.4426;4.25,-.8422,2.6918;-.886,-1.1471,-2.8605;-1.9503,1.1053,2.0273;-.4964,.0824,2.0714;-3.1358,-2.1872,-2.5327;1.0976,1.8029,2.4767;-.2997,2.8751,2.7492;.4663,4.2716,.7858;1.5463,4.2886,2.202;2.237,4.7047,-.8229;3.3217,4.937,.578;3.7149,3.7226,-.6679;2.0374,1.6344,-2.142; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/bicyclopyrone/gaussian/oc #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bicyclopyrone CONF1474 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 19 19 16 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1440 A 1272 A 1272 1844 1440 104 104 2876.9090972269 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 -0.0607845930 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.174616 0.000000 2.174738 2.171124 0.000000 9.137798 9.112025 9.106410 0.000000 6.315572 5.488378 6.458444 4.740687 0.000000 6.949663 7.142126 6.809771 2.502213 4.201471 0.000000 6.984669 6.284982 6.067712 4.364141 3.753002 3.167283 0.000000 9.596092 9.052496 8.871831 3.111488 5.159960 3.676924 2.887602 0.000000 3.564524 2.837140 2.851231 6.561172 3.771327 4.546229 3.525255 6.289013 0.000000 9.792318 9.383816 9.889042 2.373517 4.103958 4.267138 5.078905 3.874807 7.120816 0.000000 8.637505 7.870814 8.802007 4.103873 2.390828 4.896354 4.809251 4.810085 6.036031 2.356353 0.000000 9.442056 8.961105 9.778818 3.581140 3.562929 4.971407 5.685737 5.113322 7.058172 1.536364 1.536006 0.000000 10.338140 9.631950 10.168837 3.323253 4.342300 5.012006 4.862824 3.403644 7.325322 1.560207 2.474302 2.412357 0.000000 9.589467 8.647408 9.433457 4.258715 3.354569 5.325647 4.613020 4.062845 6.596732 2.461007 1.561337 2.424180 1.551731 0.000000 8.663798 8.419668 8.693614 1.308508 3.600711 2.770586 4.007192 3.206559 5.999119 1.496611 2.802855 2.463113 2.492578 3.113568 0.000000 7.253136 6.603660 7.370631 3.682871 1.230221 3.708676 3.689940 4.382930 4.602731 2.876905 1.520772 2.499121 3.235749 2.516204 2.457791 0.000000 7.352728 7.024863 7.378083 2.376362 2.379230 2.354324 3.186689 3.514127 4.655651 2.533863 2.543865 2.856323 3.204974 3.162268 1.400292 1.471409 0.000000 6.410794 6.335208 6.334923 2.803309 2.957722 1.249050 2.702184 3.734190 3.795479 3.847688 3.915673 4.260832 4.498840 4.483840 2.451140 2.578449 1.451634 0.000000 4.947337 4.861206 4.874217 4.305582 2.818879 2.340538 2.841945 4.835921 2.392900 5.123826 4.594927 5.233518 5.660410 5.298264 3.848737 3.080795 2.592563 1.505052 0.000000 4.672702 4.087596 4.107762 5.282327 2.971093 3.408279 2.386595 5.014491 1.331506 5.880609 5.011375 5.966042 6.081914 5.486700 4.727238 3.550410 3.421600 2.581221 1.408191 0.000000 4.145590 4.606539 4.591610 5.033271 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4.687090 6.068129 6.600308 7.098008 6.040825 8.383262 8.676674 10.135207 4.422259 3.288860 1.090259 3.664233 6.622026 5.815989 5.834538 4.080484 2.777888 4.891075 5.693032 7.049060 6.797643 6.203981 9.237690 4.519219 5.339538 3.601055 3.641357 1.781187 1.783677 0.000000 8.440665 8.534670 8.349137 1.009134 4.701131 1.588005 3.895449 3.133291 5.933162 3.225539 4.576628 4.273200 4.081060 4.815189 1.869969 3.822763 2.365442 2.223263 3.674503 4.691643 4.359807 4.841796 5.725878 6.338036 7.841626 4.528329 4.167769 3.377883 3.425665 5.584748 4.279268 5.220231 4.940163 3.801791 4.898825 5.864646 4.098627 5.793509 5.155738 6.443510 4.716330 5.561006 4.242101 5.114391 3.347668 4.467155 3.057425 0.000000 C19H20F3NO5 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9919,-.7711,.6705;5.3816,-.5823,-1.4082;5.6822,1.1971,-.2011;-3.0129,-.2011,2.1155;.0315,-1.7805,-1.1573;-.639,.5776,2.2548;-.3298,1.9133,-.6003;-3.1392,2.1112,.0374;2.9264,.5631,-.5658;-3.7537,-1.6948,.4263;-2.2642,-2.4431,-1.2392;-3.1497,-2.9999,-.1144;-4.2275,-.9812,-.8778;-3.2069,-1.4271,-1.9583;-2.6623,-.8903,1.06;-1.0814,-1.6991,-.6393;-1.3591,-.8754,.548;-.3566,-.0758,1.2284;1.0947,-.0872,.8298;1.6228,.5756,-.2948;1.9727,-.7423,1.6861;.7591,1.3115,-1.2836;3.3343,-.7691,1.392;3.7455,-.1058,.2484;5.1981,-.0689,-.1679;-1.3225,2.4366,-1.4811;-2.4002,3.104,-.6642;-4.1011,2.6626,.9263;-4.5574,-1.8257,1.1506;-1.8682,-3.1997,-1.9159;-2.5937,-3.5641,.638;-3.9368,-3.6399,-.5212;-5.2312,-1.3416,-1.1129;-4.2722,.1009,-.7591;-2.6506,-.5857,-2.3767;-3.7076,-1.9314,-2.787;1.596,-1.2436,2.5699;1.3652,2.0648,-1.8002;.3938,.5933,-2.0308;4.0377,-1.2815,2.0338;-1.7498,1.6263,-2.0874;-.8738,3.1768,-2.1576;-1.9451,3.812,.0425;-3.0624,3.6682,-1.337;-3.6184,3.2541,1.7158;-4.8185,3.3016,.3927;-4.6358,1.8302,1.3843;-2.1951,.3066,2.4186; 0.3352046 0.1042341 0.0957113 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= 1272 RedAO= T EigKep= 1.11D-06 NBF= 1272 NBsUse= 1267 1.00D-06 EigRej= 8.63D-07 NBFU= 1267 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= 1408 1408 1408 1408 1408 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1466.95847232550 -1467.00296853976 -0.044496214252 -1467.04781017103 -0.044841631276 -1467.04831671129 -0.000506540263 -1467.04838384143 -0.000067130140 -1467.04838949275 -0.000005651317 -1467.04839065402 -0.000001161266 -1467.04839069507 -0.000000041054 -1467.04839070348 -0.000000008406 -1467.04839070346 0.000000000020 -1467.04839070387 -0.000000000413 -1467.04839070349 0.000000000387 -1467.04839070 12 1.460982124421e+03 -9.194421190903e+03 3.389539765799e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320449058 LenY= 11318374018 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. PT24990.700S 2023-04-22T10:53:56.000 -24.72212 -24.71785 -24.71778 -19.17805 -19.13616 -19.13309 -19.12842 -19.11038 -14.33247 -10.43250 -10.28581 -10.28250 -10.26351 -10.23886 -10.23486 -10.22143 -10.21600 -10.21312 -10.20859 -10.20422 -10.20268 -10.19845 -10.19024 -10.18748 -10.17957 -10.17466 -10.17112 -10.17078 -1.32094 -1.23607 -1.23193 -1.10558 -1.05566 -1.04816 -1.04070 -1.03083 -0.97330 -0.87580 -0.83184 -0.82096 -0.79276 -0.76936 -0.75095 -0.73336 -0.72053 -0.70920 -0.67420 -0.66438 -0.65240 -0.63175 -0.62396 -0.60495 -0.60341 -0.60223 -0.59777 -0.57573 -0.57154 -0.55352 -0.52930 -0.52307 -0.50696 -0.49931 -0.49541 -0.48771 -0.48326 -0.48145 -0.47952 -0.47799 -0.46781 -0.46324 -0.46078 -0.45557 -0.44779 -0.44600 -0.44427 -0.44254 -0.43382 -0.42337 -0.41984 -0.41834 -0.41492 -0.41133 -0.40282 -0.39778 -0.39329 -0.38899 -0.38098 -0.36682 -0.36508 -0.35392 -0.35093 -0.34371 -0.34067 -0.33897 -0.33433 -0.32463 -0.30927 -0.29742 -0.28939 -0.27619 -0.27276 -0.26546 -0.25753 -0.25157 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0.76280 0.76631 0.76803 0.77006 0.77652 0.78165 0.78718 0.79121 0.79682 0.79808 0.79884 0.80034 0.80784 0.81499 0.81733 0.82622 0.82734 0.82891 0.83289 0.84116 0.84507 0.85618 0.86316 0.86800 0.87203 0.87549 0.87855 0.88504 0.88949 0.89606 0.90372 0.90725 0.91525 0.91918 0.92516 0.93201 0.93467 0.93896 0.94459 0.94667 0.94938 0.95555 0.96272 0.96884 0.97118 0.98066 0.98338 0.98537 0.99471 0.99545 1.00126 1.00761 1.01033 1.01206 1.01477 1.02452 1.03056 1.03656 1.03929 1.04412 1.05263 1.06013 1.06127 1.06401 1.06713 1.08138 1.08697 1.09024 1.09273 1.09497 1.10489 1.10603 1.10939 1.11637 1.11787 1.12530 1.12740 1.13200 1.13705 1.14069 1.14632 1.15059 1.15301 1.16106 1.16558 1.17056 1.17312 1.17556 1.17896 1.18455 1.18811 1.19365 1.19557 1.19924 1.20283 1.20845 1.21309 1.21674 1.22398 1.22717 1.23237 1.23407 1.23810 1.24150 1.24364 1.24898 1.25172 1.25541 1.25818 1.25866 1.26333 1.27265 1.27699 1.27813 1.28315 1.28802 1.29260 1.29450 1.29883 1.30522 1.31049 1.31191 1.31683 1.32209 1.32846 1.33008 1.33210 1.33887 1.34014 1.34116 1.34372 1.34702 1.34978 1.35155 1.35963 1.36138 1.36660 1.36902 1.37186 1.37651 1.37689 1.38185 1.38685 1.39059 1.39393 1.39851 1.40029 1.40587 1.40991 1.41296 1.41646 1.42113 1.42700 1.43041 1.43277 1.43350 1.43652 1.44272 1.44479 1.44935 1.45258 1.46135 1.46346 1.46986 1.47431 1.47805 1.48084 1.48154 1.49605 1.49666 1.49897 1.50233 1.50824 1.51059 1.51472 1.52279 1.52844 1.53135 1.53533 1.53746 1.53903 1.54450 1.55458 1.56214 1.56793 1.56920 1.57414 1.57653 1.58147 1.58467 1.59107 1.59392 1.59977 1.60791 1.60933 1.61170 1.61653 1.62210 1.62399 1.62996 1.63926 1.64218 1.64787 1.65110 1.65854 1.66703 1.67971 1.68128 1.68675 1.68885 1.69273 1.70109 1.70416 1.71624 1.71883 1.72839 1.72989 1.73329 1.74077 1.74334 1.75671 1.75867 1.76487 1.76868 1.77739 1.78302 1.78599 1.79183 1.79700 1.80481 1.81145 1.81336 1.82380 1.82948 1.83500 1.84340 1.85379 1.85929 1.86253 1.86804 1.87785 1.88487 1.89935 1.90291 1.90546 1.91948 1.92461 1.93083 1.93815 1.94187 1.95608 1.96210 1.96531 1.97339 1.97888 1.98224 1.98669 1.99028 1.99148 2.00107 2.01521 2.02124 2.03421 2.04170 2.04791 2.05279 2.05823 2.06560 2.07158 2.08295 2.08606 2.09285 2.09727 2.10304 2.11234 2.11710 2.11944 2.12294 2.13405 2.14699 2.15407 2.15765 2.16503 2.17207 2.17665 2.19177 2.19589 2.19972 2.21139 2.21887 2.22290 2.24312 2.24586 2.24922 2.25519 2.26101 2.26403 2.28088 2.29117 2.29143 2.29213 2.30113 2.30681 2.31034 2.31253 2.32866 2.34101 2.34615 2.35253 2.36278 2.36898 2.37996 2.38152 2.38315 2.40179 2.40488 2.40850 2.43028 2.44554 2.45667 2.47183 2.47291 2.48103 2.49208 2.51053 2.51335 2.53016 2.54776 2.55827 2.56169 2.57192 2.58145 2.60792 2.61879 2.62583 2.63389 2.64343 2.66195 2.67813 2.68897 2.70625 2.72693 2.74872 2.75236 2.75986 2.77588 2.78077 2.78861 2.79172 2.81366 2.82419 2.83422 2.84168 2.85382 2.86017 2.86694 2.87970 2.88879 2.89823 2.90539 2.91068 2.91216 2.92091 2.93262 2.94513 2.94729 2.95357 2.95855 2.96087 2.96664 2.97568 2.98178 2.98715 2.99156 3.00033 3.00639 3.02565 3.02670 3.03775 3.03831 3.04333 3.04921 3.05602 3.06582 3.06673 3.07721 3.08340 3.08604 3.08963 3.09669 3.10443 3.11186 3.11745 3.12262 3.13272 3.13679 3.14518 3.15195 3.15390 3.16133 3.16950 3.17673 3.18234 3.18343 3.19365 3.19523 3.20562 3.20993 3.22004 3.22375 3.23147 3.23521 3.23897 3.24272 3.25218 3.25484 3.25992 3.26747 3.27300 3.27748 3.28137 3.28456 3.29892 3.30092 3.30722 3.31620 3.32062 3.32421 3.33576 3.33903 3.34706 3.35498 3.35981 3.36908 3.37890 3.38576 3.39163 3.39660 3.39795 3.40676 3.41281 3.42383 3.42787 3.43353 3.43673 3.44408 3.44830 3.45925 3.46867 3.47057 3.47416 3.47896 3.49513 3.49980 3.50495 3.50567 3.51542 3.52773 3.53365 3.53553 3.53838 3.54730 3.54916 3.56005 3.56904 3.57495 3.58179 3.58735 3.59873 3.61668 3.63342 3.63849 3.64292 3.65298 3.66165 3.66737 3.68324 3.68382 3.69712 3.70066 3.70339 3.71453 3.72837 3.73534 3.74373 3.75109 3.76756 3.77546 3.78051 3.79339 3.80482 3.81994 3.82121 3.82689 3.83347 3.84232 3.85618 3.85937 3.86970 3.88007 3.88280 3.88766 3.90308 3.91627 3.91955 3.92924 3.94161 3.95599 3.96425 3.97653 3.98717 3.99516 3.99892 4.00446 4.01600 4.02660 4.03093 4.03897 4.04709 4.06075 4.06280 4.08063 4.09629 4.10097 4.11092 4.12669 4.13741 4.14010 4.15130 4.16869 4.17284 4.17652 4.18546 4.19444 4.20913 4.21508 4.22733 4.23460 4.24152 4.24470 4.26338 4.27581 4.30153 4.30596 4.30682 4.31964 4.32254 4.32661 4.33496 4.34675 4.36055 4.36515 4.37389 4.38592 4.38819 4.39465 4.40335 4.40769 4.41817 4.41971 4.43198 4.43767 4.44735 4.45565 4.45810 4.46317 4.47902 4.48537 4.48871 4.49462 4.50251 4.50668 4.52364 4.52775 4.53288 4.54803 4.55356 4.56527 4.57282 4.58374 4.59289 4.59555 4.61177 4.62126 4.62770 4.63179 4.64312 4.64457 4.65085 4.65527 4.66406 4.66657 4.67649 4.68464 4.68686 4.69685 4.70200 4.71146 4.71546 4.72435 4.72996 4.73690 4.74247 4.74631 4.75227 4.75868 4.76842 4.77300 4.78651 4.79265 4.80014 4.80506 4.81505 4.82663 4.84206 4.85068 4.86302 4.87806 4.88921 4.90787 4.91438 4.91579 4.92950 4.93750 4.95310 4.98715 5.02671 5.04043 5.05294 5.07388 5.09347 5.14127 5.15618 5.16377 5.16607 5.17016 5.18042 5.20584 5.21545 5.22920 5.25586 5.28731 5.29568 5.30824 5.31738 5.33102 5.33998 5.36027 5.38270 5.42014 5.42552 5.43943 5.44677 5.47102 5.47748 5.49004 5.49363 5.50976 5.52016 5.54254 5.55637 5.57083 5.58643 5.59874 5.61661 5.62699 5.64335 5.64681 5.65754 5.66346 5.67964 5.69093 5.70672 5.71506 5.73262 5.74006 5.75073 5.76611 5.77804 5.79161 5.80238 5.81625 5.82586 5.84981 5.86333 5.86664 5.87441 5.88759 5.91384 5.92323 5.94377 5.94855 5.95621 5.97181 5.99148 6.01051 6.06754 6.08123 6.12070 6.16034 6.16931 6.20116 6.24758 6.31773 6.37080 6.39613 6.43324 6.46111 6.47921 6.50587 6.50778 6.51890 6.53442 6.55508 6.58620 6.59278 6.60228 6.60382 6.62095 6.62139 6.62454 6.64512 6.67647 6.70870 6.71335 6.72837 6.74141 6.75878 6.77879 6.78384 6.81845 6.83818 6.84564 6.86612 6.88126 6.89791 6.94877 6.95812 7.00099 7.05335 7.12121 7.13730 7.19294 7.20319 7.22749 7.25898 7.26874 7.28054 7.28728 7.29197 7.29440 7.30085 7.32192 7.32875 7.34247 7.35067 7.35786 7.37590 7.38025 7.39416 7.39652 7.40831 7.41884 7.42369 7.44351 7.45699 7.47719 7.48257 7.49796 7.50985 7.52651 7.54623 7.56577 7.56750 7.57811 7.58493 7.59750 7.59962 7.60773 7.64004 7.64933 7.66156 7.66736 7.68173 7.69910 7.70386 7.72802 7.73891 7.75918 7.77341 7.78912 7.79835 7.80839 7.82171 7.83757 7.88800 7.90540 7.92754 7.94206 7.95414 7.96552 7.97578 8.00242 8.00867 8.01693 8.04201 8.06129 8.06985 8.09075 8.09341 8.10094 8.12334 8.15653 8.17974 8.19797 8.21510 8.24851 8.27472 8.31699 8.34331 8.35604 8.36000 8.38787 8.39770 8.41016 8.48711 8.48839 8.52229 8.55968 8.57379 8.59662 8.61383 8.69328 8.76702 8.82216 8.93126 9.02119 9.03753 9.09241 9.14629 9.15907 10.40335 10.51494 10.73101 11.21503 11.54334 14.42121 14.44772 14.49045 14.49724 14.51905 14.53181 14.53353 14.54252 14.54952 14.56700 14.58354 14.60137 14.62257 14.65378 14.69566 14.79354 14.85145 14.89979 14.90283 14.96608 15.08865 15.12671 15.13297 15.16398 15.17104 19.27854 19.28778 19.31664 19.33676 19.34848 19.35337 19.36473 19.37296 19.40888 19.44044 19.45623 19.47174 19.62509 19.84847 19.85932 24.26482 24.27649 24.30152 24.34575 24.41442 24.43936 24.46147 24.47176 24.53018 24.55326 24.62145 24.66924 24.94886 25.01447 25.08301 25.20818 25.39772 25.42804 25.69242 36.34818 50.23330 50.29239 50.30079 50.42404 50.47774 66.99417 67.02903 67.05037 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 F F F O O O O O N 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 -0.545295 -0.476642 -0.475643 -0.676298 -0.744827 -0.899432 -0.486426 -0.465531 -1.240555 -0.345787 -0.166308 -0.170378 -0.162941 -0.287273 0.802789 -0.761787 0.826286 0.321783 0.769135 0.496844 -0.141442 0.136168 -0.280177 0.018737 1.936622 0.041662 -0.064823 -0.287853 0.110012 0.100649 0.151379 0.141035 0.146192 0.198775 0.182777 0.141944 0.164746 0.145416 0.188232 0.156138 0.193697 0.147415 0.158944 0.152742 0.154438 0.148661 0.174201 0.371998 -0.00000 -10.2226 -0.9575 0.2450 10.2703 -164.5659 -148.1973 -160.4357 -0.9528 16.4259 -10.8909 -6.8330 9.5357 -2.7027 -0.9528 16.4259 -10.8909 -174.2702 34.6747 -9.4746 -43.0848 -27.4561 28.5539 18.7643 3.9045 -4.8774 -16.3759 -10314.5704 -2535.8552 -1524.4842 -57.2836 127.5224 -72.8223 -32.3230 16.3123 -38.5715 -1909.2338 -1867.4006 -660.4788 20.1091 15.6851 -32.6677 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-04-22T00:00:00.000 0 Single Point bicyclopyroneCONF1474 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1467.0483907 RMSD=4.536e-09 Dipole=3.8666506,1.162698,0.1548623 Quadrupole=-3.9440698,0.9990575,2.9450123,-5.340895,7.3453453,12.6556368 PG=C01 [X(C19H20F3N1O5)] 0 -5.1466302453 -2.7077465907 -1.2585201898 0 -4.6662132889 -2.7102618785 0.8623634341 0 -5.6091275158 -0.97165147 -0.0331407334 0 2.9844192738 1.4167944644 -1.8697107678 0 0.7415328865 -1.7736586078 0.8255787309 0 0.4932316279 1.2739642957 -2.0558616704 0 -0.3159816118 1.8248955433 0.9563350804 0 2.2144118791 3.1658062963 0.5857742616 0 -2.8204292101 -0.5995215644 0.429677188 0 4.2238191986 0.0079066059 -0.4162650873 0 3.1168603379 -1.5432355402 0.9697354111 0 4.1542382407 -1.5057412455 -0.1624111831 0 4.3845217764 0.5809206747 1.025981768 0 3.601129639 -0.4094864157 1.9277905293 0 2.9134772207 0.4576683643 -0.9824465605 0 1.7444298258 -1.1886553813 0.4188682623 0 1.6979332925 -0.1089501698 -0.5796900698 0 0.472063591 0.3782283866 -1.1856119675 0 -0.8698441843 -0.2452238691 -0.9103450331 0 -1.6164861499 -0.0542099014 0.2682312061 0 -1.4298526965 -1.0006014135 -1.9346413343 0 -1.1011576742 0.7438888041 1.4356129512 0 -2.6822269177 -1.5847972903 -1.7576175108 0 -3.3208338475 -1.3537884431 -0.5511258048 0 -4.6823903104 -1.9372364185 -0.2501577581 0 0.399730615 2.4981336658 1.9904956018 0 1.1506273034 3.6602784375 1.3906295541 0 2.9023190277 4.1936171759 -0.1141506075 0 5.0220810544 0.3252576092 -1.0870184212 0 3.0317427787 -2.5075480643 1.4697811514 0 3.857455909 -2.0794724661 -1.0434621559 0 5.1221472899 -1.8748871088 0.1861045059 0 5.4484634759 0.5791375939 1.2721052875 0 4.0178364739 1.6039632986 1.1030527664 0 2.7655297817 0.0693808277 2.4426323142 0 4.2499506294 -0.8421611659 2.6917537994 0 -0.8859771629 -1.1470785472 -2.8604615276 0 -1.9502554878 1.1053139852 2.0273237813 0 -0.4963728278 0.0823978408 2.0714067465 0 -3.1357773192 -2.1872109848 -2.5326531382 0 1.0976153208 1.8028940456 2.4766508993 0 -0.2996521498 2.8750878108 2.7491515471 0 0.4663195452 4.2715880809 0.7858135443 0 1.546261531 4.2886056202 2.2020315765 0 2.2370072553 4.7047204951 -0.8229293607 0 3.3217188342 4.9369949352 0.5780262176 0 3.7148662695 3.722624088 -0.6678635689 0 2.0373950823 1.6343754011 -2.1420267584