Gaussian 16 GINC-FUENTE APULGAR Optimization Fenpropathrin CONF16 gas EM64L-G16RevC.01 22-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 93 93 710 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C22H23NO3)] C1[X(C22H23NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 326.24029999999976 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0108,2.2422,.3976;1.0109,1.7184,-1.5269;-2.1905,-2.2051,.878;-2.239,4.6859,.6599;2.8897,.1481,.5031;3.6225,1.4107,.1739;2.1602,1.4931,.5805;2.5416,-.844,-.5819;3.1195,-.5551,1.8232;4.6054,1.9892,1.1704;4.0616,1.7028,-1.2437;1.0539,1.8179,-.3322;-1.2241,2.4693,-.2821;-2.186,1.3062,-.1147;-1.786,3.7088,.2618;-1.7255,.0707,.309;-3.5315,1.4758,-.4235;-2.6129,-.9929,.4162;-4.4069,.411,-.2989;-3.9544,-.8327,.1158;-1.14,-2.8248,.266;-.9248,-2.7504,-1.1051;-.3064,-3.5935,1.0677;.126,-3.46,-1.667;.7371,-4.3001,.4904;.9595,-4.2379,-.8775;1.9835,1.8464,1.5905;3.3772,-1.5311,-.7289;1.682,-1.4473,-.2851;2.3071,-.3986,-1.5432;3.2563,.1239,2.6622;2.2677,-1.1955,2.0587;4.0028,-1.1943,1.7658;5.5728,1.4902,1.0876;4.764,3.0497,.9686;4.278,1.9054,2.2048;3.4022,1.3136,-2.0111;4.1372,2.7802,-1.3991;5.0547,1.2797,-1.407;-1.0379,2.6275,-1.3509;-.6898,-.0843,.5797;-3.9037,2.4407,-.7444;-5.4544,.5492,-.5297;-4.6323,-1.6698,.2156;-1.5716,-2.152,-1.7335;-.4887,-3.642,2.1333;.2893,-3.4029,-2.735;1.3819,-4.9009,1.1182;1.7758,-4.789,-1.324; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6507869/Gau-925556.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6507869/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Fenpropathrin CONF16 gas 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 -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 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3588 1.4091 1.1996 1.3642 1.3646 1.1482 1.4966 1.532 1.5109 1.5132 1.52 1.5145 1.5125 1.4705 1.0845 1.0917 1.0913 1.0851 1.088 1.0915 1.0918 1.0917 1.0911 1.0882 1.084 1.0911 1.0918 1.5186 1.4656 1.0964 1.3849 1.3909 1.3894 1.0817 1.384 1.0829 1.384 1.3869 1.0815 1.0817 1.3898 1.3887 1.3869 1.0823 1.3862 1.0822 1.3868 1.0819 1.3873 1.082 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 117.7743 119.341 120.5861 120.6368 120.201 115.863 110.8766 119.6886 120.7486 115.3177 121.3006 110.7649 121.384 114.2445 124.7282 115.0593 112.5483 109.487 110.4315 114.6087 106.9536 107.7241 107.3236 113.6915 110.0218 110.4301 107.3327 107.7135 107.4071 110.5222 110.112 113.6234 107.5447 107.6717 107.1243 114.6799 110.137 109.2308 107.2142 107.9507 107.3583 122.1897 108.9724 128.8125 111.6403 106.7103 110.3201 111.3419 108.9945 107.7508 120.4204 119.6652 119.8922 119.6165 121.5228 118.849 119.8689 120.4613 119.6609 120.5721 118.4535 120.9107 120.6982 119.672 119.6296 119.008 119.8515 121.1381 122.5039 117.0347 120.4096 119.3176 120.6555 120.0255 119.5791 119.4855 120.9309 120.7791 119.1657 120.055 120.5625 119.3399 120.0973 119.3491 120.298 120.3527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 4 4 15 15 13 13 42 42 -1 -2 179.0869 estimate D2E/DX2|estimate D2E/DX2 178.695 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 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 4.8806 -173.4367 100.1248 -138.0117 -21.2285 -55.2422 127.6326 -35.7191 146.8918 -146.1157 -1.6239 0.1043 144.5962 4.0175 144.1341 -133.746 6.3706 86.951 -155.539 -34.1983 158.0919 -84.3981 36.9426 -62.2513 55.2587 176.5994 37.7211 158.1297 -83.4777 -31.5401 88.8684 -152.7389 -173.0944 -52.6859 65.7067 139.9435 -7.1078 1.6421 -145.4093 82.3246 -158.9997 -38.8403 152.0263 -89.298 30.8615 -65.4099 53.2658 173.4252 32.5091 153.5333 -88.7913 -40.1719 80.8523 -161.4723 179.8509 -59.125 58.5505 128.7241 -49.4483 -159.759 22.0686 -11.9993 169.8283 -17.5117 164.2035 -136.6637 45.0515 104.6072 -73.6777 -177.9867 3.2729 0.2942 -178.4462 178.6663 -2.4298 0.3723 179.2762 -177.5902 -0.5362 1.1839 178.2379 -0.813 179.3462 -179.7258 0.4334 177.2197 -2.2158 0.1047 -179.3308 0.5727 -179.9993 -179.5865 -0.1585 -176.8321 2.7391 0.4713 -179.9575 176.7786 -2.459 -0.6683 -179.9059 -0.0406 179.8003 -179.6145 0.2264 0.4365 -179.7645 179.6629 -0.5382 -0.1881 179.9245 179.9724 0.0851 -0.0114 179.8759 -179.8088 0.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 736 A 710 A 1120 736 2322.7580630701 49 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= 710 RedAO= T EigKep= 1.12D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 7.27D-07 NBFU= 708 Berny optimization. local minimum Step number 31 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00162 0.00277 0.00511 0.00593 0.00643 0.00812 0.01635 0.01695 0.01968 0.02061 0.02086 0.02184 0.02236 0.02245 0.02251 0.02257 0.02260 0.02263 0.02264 0.02265 0.02268 0.02277 0.02279 0.02285 0.02320 0.02339 0.02394 0.02538 0.02738 0.03338 0.04166 0.04679 0.05361 0.05432 0.05444 0.05453 0.05599 0.05821 0.05849 0.05918 0.05926 0.06201 0.06945 0.07553 0.08574 0.08796 0.09163 0.10246 0.12758 0.14072 0.15234 0.15718 0.15933 0.15947 0.15996 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16007 0.16010 0.16013 0.16018 0.16024 0.16039 0.16044 0.16060 0.16109 0.16176 0.17757 0.18565 0.18990 0.20777 0.21920 0.21980 0.22038 0.22501 0.23097 0.23449 0.23482 0.24200 0.24324 0.24996 0.25249 0.25842 0.28846 0.29838 0.30780 0.30977 0.31151 0.31214 0.31416 0.33075 0.33795 0.34462 0.34592 0.34609 0.34617 0.34643 0.34652 0.34666 0.34690 0.34866 0.35032 0.35191 0.35429 0.35464 0.35658 0.35677 0.35733 0.35754 0.35764 0.35783 0.35816 0.35836 0.35938 0.35961 0.36048 0.39390 0.41896 0.42586 0.43305 0.43691 0.44389 0.47199 0.47580 0.47787 0.47822 0.47916 0.48046 0.48093 0.49942 0.51632 0.53744 0.56425 1.02765 1.34810 1.40221 -7.65400083e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 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-1.91785 -3.11314 0.02509 0.00106 3.13929 3.11031 -0.03684 -0.00248 3.13355 -3.08765 0.00229 0.05729 -3.13596 0.00058 3.13828 -3.13549 0.00222 3.08954 -0.04350 -0.00416 -3.13720 0.00272 3.13550 -3.13498 -0.00220 -3.07194 0.07302 -0.00900 3.13596 3.06446 -0.06732 -0.00244 -3.13422 0.01262 -3.13454 -3.13237 0.00365 0.01042 -3.13957 -3.14127 -0.00807 -0.00480 3.14010 -3.14078 0.00412 -0.00685 3.13144 -3.13999 -0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001118 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.301493e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3759 1.4441 1.2097 1.3764 1.3844 1.1518 1.5079 1.5492 1.5196 1.5217 1.538 1.5227 1.5209 1.4704 1.083 1.0947 1.0931 1.0861 1.0896 1.0939 1.0951 1.0949 1.0938 1.0897 1.0857 1.0941 1.0949 1.5232 1.4661 1.0951 1.3984 1.3924 1.391 1.0806 1.3969 1.0829 1.3969 1.3878 1.0837 1.0829 1.3945 1.3924 1.3927 1.0828 1.3936 1.0831 1.3947 1.0839 1.3938 1.084 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.697 121.5322 120.4399 120.667 119.6956 115.6516 111.2813 120.0047 120.3336 115.3774 120.4325 111.2526 120.9972 114.8875 124.068 115.7309 112.5192 109.4411 110.2626 113.7764 107.3022 108.3245 107.5104 113.4367 109.8267 110.0973 107.6322 107.9564 107.6989 110.1509 109.8933 113.3737 107.7434 107.9449 107.5431 113.5604 109.8833 109.3149 107.4565 108.7606 107.6885 122.1745 109.3352 128.4448 110.578 107.1092 107.9354 113.8329 109.2294 107.959 117.3238 122.3408 120.3159 119.5646 120.505 119.9301 119.4113 120.5321 120.0558 123.4768 115.8936 120.5684 120.8042 119.6151 119.5804 119.3351 118.9086 121.7544 122.1168 116.8885 120.8502 119.1773 119.8967 120.9258 119.4282 118.9013 121.668 120.5589 119.3282 120.1121 120.3375 119.5052 120.1555 119.6426 120.1348 120.2223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 4 15 13 42 -1 179.5925 -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 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 2.4176 -175.3207 102.7333 -132.7143 -16.6918 -22.0968 160.7395 -50.5207 133.8164 -146.6271 -1.2546 0.2892 145.6617 3.1706 143.6378 -134.3371 6.1301 86.4392 -155.7533 -34.8818 157.5007 -84.6918 36.1797 -63.3036 54.5039 175.3754 36.1167 156.597 -84.9754 -33.2482 87.2321 -154.3403 -174.2188 -53.7385 64.6891 139.9212 -7.1278 1.8511 -145.1978 84.0013 -157.443 -37.0716 153.9376 -87.5066 32.8648 -64.2473 54.3085 174.6799 36.7837 157.1627 -84.8593 -35.462 84.917 -157.105 -175.0863 -54.7073 63.2707 133.3672 -44.1885 -155.9106 26.5337 -7.9454 174.499 -50.1471 131.4545 -170.7699 10.8317 68.4942 -109.9042 -178.3726 1.4359 0.0599 179.8683 178.2105 -2.1082 -0.1412 179.5401 -176.9053 0.1311 3.2852 -179.6784 0.0328 179.8094 -179.6501 0.1266 177.0146 -2.4949 -0.2378 -179.7472 0.1552 179.6502 -179.6215 -0.1265 -176.0105 4.1827 -0.5165 179.6767 175.5827 -3.8561 -0.1387 -179.5775 0.7229 -179.5956 -179.4723 0.2092 0.5963 -179.8844 -179.981 -0.4616 -0.274 179.9151 -179.953 0.2361 -0.3927 179.418 -179.9089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0564139106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 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3.899445 3.649167 7.567695 6.319897 6.788926 8.210660 8.548491 8.423114 5.200038 6.949204 6.410116 5.733656 4.214971 7.913807 8.088939 6.669327 2.480163 4.954192 0.000000 7.272255 6.553223 4.509549 10.350353 5.279838 6.681333 6.429283 4.170459 5.117528 7.747946 7.155677 6.618206 7.797895 7.218458 9.220162 5.860424 8.191412 5.629309 8.012047 6.830458 3.386618 3.876211 2.145960 3.395245 1.084020 2.153126 6.963230 3.936805 3.373544 4.702624 6.113506 4.459651 4.983160 7.810192 8.722308 7.789743 6.737240 8.212724 7.202652 7.816298 5.184650 9.223312 8.943960 6.955129 4.958917 2.496168 4.293949 0.000000 7.327407 5.898648 5.246580 10.291807 5.413262 6.479602 6.483911 3.933011 5.876529 7.755919 6.405945 6.395987 7.683992 7.355536 9.143787 6.088913 8.461884 6.137340 8.481635 7.426185 3.865254 3.401373 3.400181 2.153255 2.153415 1.083518 7.319230 3.587765 3.551244 3.923739 6.962372 5.580626 5.731299 7.761873 8.584196 8.131167 5.744387 7.417840 6.357913 7.354344 5.259509 9.436561 9.471554 7.706469 4.301495 4.308793 2.482451 2.483795 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3969,-2.2147,-.1842;1.1192,-.9553,1.554;-2.8781,1.7135,-.7038;-1.0676,-5.1669,.4217;2.824,.4445,-.7073;3.766,-.5595,-.0923;2.362,-1.0219,-.5169;2.2089,1.544,.1423;3.0045,.8963,-2.1491;4.9161,-1.127,-.9133;4.1337,-.4659,1.3805;1.286,-1.3603,.4264;-.7837,-2.5686,.5682;-1.9925,-1.7906,.0647;-.9349,-4.0239,.4743;-1.8553,-.405,-.0656;-3.2062,-2.4073,-.2279;-2.9404,.3554,-.4889;-4.2867,-1.6292,-.6502;-4.1634,-.2531,-.7812;-1.9045,2.4969,-.1081;-1.6475,2.4461,1.2616;-1.2478,3.4141,-.9242;-.7125,3.3207,1.8099;-.3245,4.2932,-.3614;-.0507,4.2473,1.0045;2.3148,-1.6067,-1.4271;2.8901,2.4,.1793;1.2746,1.8912,-.3064;1.9885,1.2386,1.161;3.3501,.1034,-2.8117;2.0539,1.267,-2.5435;3.7281,1.7168,-2.1985;5.7735,-.4469,-.882;5.2353,-2.0855,-.4939;4.659,-1.2953,-1.9589;3.3119,-.1452,2.0134;4.466,-1.4429,1.7439;4.9661,.2349,1.5021;-.6032,-2.3149,1.6181;-.9155,.077,.1627;-3.3142,-3.4807,-.1353;-5.2319,-2.1061,-.8818;-4.9892,.3641,-1.1126;-2.1709,1.7302,1.8827;-1.4766,3.4307,-1.9827;-.506,3.2789,2.8731;.1862,5.0091,-.9954;.6744,4.9254,1.4385; 0.2174734 0.1925537 0.1170506 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 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= 710 RedAO= T EigKep= 1.21D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 6.94D-07 NBFU= 707 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 4.73301643e-01 1.69245836e+00 2.19813850e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001207933 0.001836098 0.012837452 0.000954356 -0.002712631 -0.014723024 -0.005755788 -0.005493897 0.009720384 -0.003700652 0.007343514 0.003226998 0.000906424 -0.006729636 0.000202311 0.005687100 0.002144768 -0.001745209 -0.006493201 0.005646161 0.003821832 -0.001984227 -0.003110248 -0.003469301 0.000092520 -0.001462666 0.004430190 0.002196910 0.002016574 0.003586437 0.000711053 0.000430061 -0.004610240 0.009427798 -0.002063606 0.004517414 -0.009194374 0.004314381 -0.003933237 0.000238962 -0.000108273 -0.000916457 0.002209768 -0.002434232 -0.002905575 0.005349802 -0.000422687 0.001819347 -0.002596676 0.004724419 -0.001943741 -0.002876934 0.005707457 -0.003253113 -0.005127361 0.000525743 -0.001432940 -0.004187917 -0.003379715 0.000913747 0.006387005 -0.002555410 -0.001960912 -0.002894864 0.002421074 -0.004398821 -0.000295257 -0.001427835 0.005001283 0.000765800 0.000224180 -0.005027878 0.003044589 -0.002898626 0.003196408 0.003841798 -0.002615803 -0.002309315 -0.001237592 0.000032774 -0.001056789 0.001727234 -0.001210547 0.000045755 -0.001041959 -0.000595649 0.000514098 -0.000791921 0.002162645 -0.000509500 0.000288066 0.001077468 0.000667338 -0.001524778 -0.001137218 0.000091857 0.001767212 -0.001263864 -0.000503350 0.001788523 -0.001141087 -0.000484155 0.000199684 0.001950766 -0.000712344 -0.000610037 -0.000358987 0.001075126 -0.002412489 -0.000315879 0.000184608 -0.000036837 0.002076430 -0.000085691 0.002124130 -0.000914862 0.000090031 0.002091354 -0.000815042 0.000391253 0.000093613 0.000349658 -0.000614937 0.000115230 0.000944165 -0.000126211 -0.001558798 0.000168922 -0.000367152 0.000515546 -0.001429668 0.000352694 -0.000784928 0.000822613 0.000983489 -0.001089479 0.000951489 0.000649063 0.000275670 0.000190215 -0.001540539 0.000980376 -0.000818666 0.000919329 0.001207612 -0.000644838 -0.000608010 0.014723024 0.003289687 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1132.93463765086 -1132.93463949208 -0.000001841221 -1132.93463948898 0.000000003096 -1132.93463950944 -0.000000020459 -1132.93463951216 -0.000000002721 -1132.93463951251 -0.000000000347 -1132.93463951256 -0.000000000049 -1132.93463951245 0.000000000105 -1132.93463951277 -0.000000000315 -1132.93463951 9 1.128080202114e+03 -7.257433098713e+03 2.685849790460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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) PT155547.100S 2024-10-22T17:02:59.000 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 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.204063 -0.164137 0.016481 -0.258795 0.321938 0.357816 0.023143 -0.785389 -0.308513 -0.429751 -0.539246 -0.727705 0.472631 0.833250 -0.481672 0.547329 -0.487332 -0.760612 -0.381636 -0.062616 -0.580504 0.154490 -0.089510 -0.078225 -0.036272 -0.137924 0.173298 0.145795 0.163884 0.154498 0.132667 0.151655 0.146414 0.148132 0.148219 0.126220 0.153552 0.144687 0.140400 0.244753 0.154872 0.136621 0.135165 0.130836 0.144565 0.128402 0.126596 0.127901 0.119566 -0.00000 -19.18767 -19.17852 -19.12883 -14.32775 -10.32062 -10.29046 -10.25605 -10.25173 -10.22246 -10.21272 -10.20910 -10.20790 -10.19817 -10.19364 -10.19257 -10.19244 -10.19204 -10.19089 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2.17133 2.17502 2.19324 2.20204 2.22396 2.23577 2.24746 2.26996 2.27871 2.28867 2.33152 2.34256 2.34639 2.35680 2.39979 2.40336 2.40397 2.40891 2.41668 2.42238 2.42800 2.45177 2.45944 2.47385 2.47995 2.48300 2.49261 2.49759 2.50242 2.51322 2.51958 2.53177 2.54302 2.55343 2.55482 2.58213 2.60057 2.60821 2.61048 2.61956 2.62449 2.62728 2.63810 2.64408 2.65722 2.66387 2.66783 2.67856 2.68236 2.69843 2.70660 2.71225 2.71435 2.71966 2.72485 2.73747 2.74302 2.75069 2.75752 2.76072 2.76435 2.76745 2.78474 2.78657 2.78935 2.79674 2.80713 2.80948 2.81620 2.82297 2.83284 2.83793 2.84321 2.85420 2.85869 2.86418 2.87340 2.88634 2.89185 2.89939 2.90574 2.90965 2.92232 2.93091 2.93691 2.94236 2.94436 2.96148 2.97195 2.98554 2.99725 3.01808 3.04740 3.05722 3.06978 3.07582 3.08126 3.09361 3.10230 3.11673 3.12844 3.13709 3.13962 3.15609 3.16380 3.17494 3.18034 3.19625 3.21522 3.23866 3.24574 3.28213 3.31426 3.32786 3.34119 3.36606 3.38011 3.38155 3.39516 3.41997 3.45621 3.50493 3.51857 3.53097 3.54996 3.58704 3.60850 3.61592 3.64350 3.66788 3.67722 3.70572 3.71244 3.72183 3.77558 3.78586 3.79968 3.82364 3.83985 3.85592 3.85976 3.87676 3.88316 3.98077 3.99789 4.02067 4.02698 4.03147 4.03443 4.06668 4.10386 4.14038 4.14741 4.15855 4.17901 4.18960 4.25993 4.26588 4.32310 4.33059 4.58109 4.58564 4.61175 4.83119 4.85372 5.12299 5.12726 5.15288 5.31603 5.39982 5.43090 5.65243 5.89896 5.91443 23.58679 23.62579 23.76394 23.78720 23.80519 23.86780 23.93455 23.94333 23.94472 23.95536 23.96749 23.97622 23.98680 23.99466 24.01731 24.06457 24.06857 24.08533 24.09327 24.18087 24.18533 24.36190 35.88837 49.92158 49.97716 50.03417 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 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.254369 -0.177051 0.005250 -0.228378 0.640948 0.132175 0.034551 -1.038860 -0.203071 -0.393034 -0.514392 -0.884707 0.616862 0.655432 -0.571688 0.638217 -0.341570 -0.662312 -0.302120 -0.481249 -0.324058 -0.053161 -0.064133 -0.020716 -0.007751 -0.145749 0.170744 0.147997 0.166729 0.152079 0.133155 0.152413 0.149652 0.149272 0.149755 0.127526 0.154873 0.142304 0.142419 0.247172 0.185098 0.149029 0.135221 0.132883 0.138719 0.130411 0.129874 0.127630 0.121245 -0.00000 6.97915625e-01 1.71527518e+00 -3.02708921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7739 4.3598 -0.7694 4.7693 -141.9806 -176.6012 -153.6400 3.0848 -2.3174 0.9876 15.4267 -19.1940 3.7673 3.0848 -2.3174 0.9876 0.4558 179.2932 4.2063 50.3142 -29.8344 -17.6484 3.9928 13.9422 -9.5840 0.7981 -6198.1814 -6523.0657 -1059.0188 82.7169 84.9668 -56.9247 13.1421 -16.7305 6.9048 -2025.9390 -1286.4751 -1064.1028 19.2462 41.9327 -20.4778 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0357,2.2228,.2435;1.0287,1.2516,-1.5038;-2.3354,-2.3709,.4354;-2.1151,4.7891,-.3195;2.9154,.1653,.7853;3.6251,1.3878,.2606;2.1359,1.4951,.6298;2.606,-1.0011,-.1382;3.1354,-.3059,2.2154;4.5783,2.1607,1.1622;4.065,1.4556,-1.1937;1.0508,1.6262,-.3537;-1.234,2.3353,-.5544;-2.2506,1.2772,-.1459;-1.7204,3.7109,-.4106;-1.8031,-.0451,-.0639;-3.5848,1.5847,.1078;-2.7002,-1.0538,.2718;-4.4733,.5599,.442;-4.0415,-.7565,.5243;-1.1835,-2.8799,-.1398;-.8888,-2.7023,-1.4912;-.3673,-3.663,.6721;.2445,-3.3112,-2.0246;.7563,-4.2782,.1234;1.0683,-4.1018,-1.2236;1.9176,2.0067,1.559;3.4672,-1.6758,-.174;1.7592,-1.5748,.2472;2.3634,-.7029,-1.154;3.2611,.5103,2.9261;2.2805,-.9034,2.5449;4.026,-.9408,2.2696;5.57,1.6969,1.1483;4.685,3.1867,.7985;4.2464,2.2125,2.1988;3.3662,.9882,-1.8807;4.1777,2.4998,-1.5001;5.0408,.9705,-1.2998;-.9566,2.1832,-1.6029;-.7688,-.2875,-.2622;-3.9335,2.6084,.0526;-5.5117,.7959,.6431;-4.7157,-1.5619,.7875;-1.5371,-2.0943,-2.1096;-.6297,-3.7852,1.7158;.4796,-3.1694,-3.0732;1.3915,-4.8898,.7539;1.9475,-4.5733,-1.6461; Optimization Fenpropathrin CONF16 gas 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 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3759 1.4441 1.2097 1.3764 1.3844 1.1518 1.5079 1.5492 1.5196 1.5217 1.538 1.5227 1.5209 1.4704 1.083 1.0947 1.0931 1.0861 1.0896 1.0939 1.0951 1.0949 1.0938 1.0897 1.0857 1.0941 1.0949 1.5232 1.4661 1.0951 1.3984 1.3924 1.391 1.0806 1.3969 1.0829 1.3969 1.3878 1.0837 1.0829 1.3945 1.3924 1.3927 1.0828 1.3936 1.0831 1.3947 1.0839 1.3938 1.084 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.697 121.5322 120.4399 120.667 119.6956 115.6516 111.2813 120.0047 120.3336 115.3774 120.4325 111.2526 120.9972 114.8875 124.068 115.7309 112.5192 109.4411 110.2626 113.7764 107.3022 108.3245 107.5104 113.4367 109.8267 110.0973 107.6322 107.9564 107.6989 110.1509 109.8933 113.3737 107.7434 107.9449 107.5431 113.5604 109.8833 109.3149 107.4565 108.7606 107.6885 122.1745 109.3352 128.4448 110.578 107.1092 107.9354 113.8329 109.2294 107.959 117.3238 122.3408 120.3159 119.5646 120.505 119.9301 119.4113 120.5321 120.0558 123.4768 115.8936 120.5684 120.8042 119.6151 119.5804 119.3351 118.9086 121.7544 122.1168 116.8885 120.8502 119.1773 119.8967 120.9258 119.4282 118.9013 121.668 120.5589 119.3282 120.1121 120.3375 119.5052 120.1555 119.6426 120.1348 120.2223 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 4 4 15 15 13 13 42 42 -1 -2 179.5925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7987 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 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 2.4176 -175.3207 102.7333 -132.7143 -16.6918 -22.0968 160.7395 -50.5207 133.8164 -146.6271 -1.2546 0.2892 145.6617 3.1706 143.6378 -134.3371 6.1301 86.4392 -155.7533 -34.8818 157.5007 -84.6918 36.1797 -63.3036 54.5039 175.3754 36.1167 156.597 -84.9754 -33.2482 87.2321 -154.3403 -174.2188 -53.7385 64.6891 139.9212 -7.1278 1.8511 -145.1978 84.0013 -157.443 -37.0716 153.9376 -87.5066 32.8648 -64.2473 54.3085 174.6799 36.7837 157.1627 -84.8593 -35.462 84.917 -157.105 -175.0863 -54.7073 63.2707 133.3672 -44.1885 -155.9106 26.5337 -7.9454 174.499 -50.1471 131.4545 -170.7699 10.8317 68.4942 -109.9042 -178.3726 1.4359 0.0599 179.8683 178.2105 -2.1082 -0.1412 179.5401 -176.9053 0.1311 3.2852 -179.6784 0.0328 179.8094 -179.6501 0.1266 177.0146 -2.4949 -0.2378 -179.7472 0.1552 179.6502 -179.6215 -0.1265 -176.0105 4.1827 -0.5165 179.6767 175.5827 -3.8561 -0.1387 -179.5775 0.7229 -179.5956 -179.4723 0.2092 0.5963 -179.8844 -179.981 -0.4616 -0.274 179.9151 -179.953 0.2361 -0.3927 179.418 -179.9089 -0.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00120 0.00144 0.00202 0.00216 0.00328 0.00493 0.00909 0.01577 0.01600 0.01693 0.01736 0.01767 0.01831 0.01915 0.01926 0.01989 0.02031 0.02243 0.02264 0.02340 0.02363 0.02444 0.02494 0.02538 0.02604 0.02733 0.02867 0.02932 0.03089 0.03357 0.03789 0.03976 0.04357 0.04391 0.04484 0.04552 0.04637 0.04643 0.04739 0.04831 0.04867 0.05723 0.06050 0.06361 0.06439 0.07435 0.08226 0.08560 0.10780 0.10926 0.11139 0.11204 0.11383 0.11453 0.11906 0.11925 0.12069 0.12084 0.12204 0.12320 0.12433 0.12661 0.12744 0.13305 0.13468 0.14317 0.14434 0.15018 0.15322 0.15568 0.16435 0.16839 0.17159 0.17491 0.17682 0.18124 0.18409 0.19011 0.19377 0.19454 0.19654 0.19996 0.20675 0.21438 0.22014 0.22280 0.23245 0.24378 0.26537 0.27501 0.28652 0.28817 0.29636 0.30090 0.30756 0.30928 0.31473 0.32039 0.32600 0.32783 0.32823 0.32926 0.33024 0.33105 0.33338 0.33576 0.33666 0.33870 0.34337 0.34377 0.35064 0.35296 0.35455 0.35496 0.35575 0.35682 0.35797 0.35835 0.35975 0.36051 0.36113 0.36273 0.36494 0.36846 0.39353 0.39477 0.40772 0.41072 0.43477 0.45760 0.46277 0.46390 0.46677 0.47109 0.49569 0.50919 0.51966 0.83793 1.03412 1.25574 Angle between quadratic step and forces= 80.63 degrees. 1 2 0.00028298 0.00000009 0.00000002 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 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.60004 2.72887 2.28609 2.60106 2.61621 2.17665 2.84944 2.92761 2.87154 2.87557 2.90644 2.87758 2.87404 2.77863 2.04656 2.06859 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2.63347 2.04671 2.63559 2.04829 2.63398 2.04850 2.04755 2.03676 2.12113 2.10207 2.10606 2.08907 2.01848 1.94223 2.09448 2.10020 2.01372 2.10195 1.94173 2.11180 2.00516 2.16541 2.01988 1.96383 1.91011 1.92445 1.98577 1.87278 1.89062 1.87641 1.97985 1.91684 1.92156 1.87854 1.88419 1.87969 1.92250 1.91800 1.97875 1.88047 1.88399 1.87697 1.98200 1.91783 1.90790 1.87547 1.89823 1.87952 2.13234 1.90825 2.24179 1.92998 1.86940 1.88384 1.98674 1.90639 1.88425 2.04773 2.13522 2.09990 2.08679 2.10323 2.09315 2.08413 2.10368 2.09536 2.15506 2.02274 2.10432 2.10843 2.08767 2.08708 2.08279 2.07535 2.12502 2.13134 2.04008 2.10924 2.08003 2.09260 2.11055 2.08442 2.07522 2.12351 2.10415 2.08267 2.09634 2.10028 2.08576 2.09711 2.08816 2.09674 2.09828 3.13447 3.12063 0.04215 -3.05998 1.79297 -2.31638 -0.29139 -0.38596 2.80510 -0.88158 2.33573 -2.55914 -0.02192 0.00508 2.54230 0.05535 2.50696 -2.34458 0.10703 1.50844 -2.71861 -0.60901 2.74869 -1.47836 0.63124 -1.10511 0.95102 3.06062 0.63004 2.73282 -1.48342 -0.58062 1.52217 -2.69407 -3.04098 -0.93819 1.12875 2.44208 -0.12442 0.03229 -2.53420 1.46598 -2.74802 -0.64715 2.68660 -1.52739 0.57347 -1.12144 0.94775 3.04862 0.64200 2.74301 -1.48107 -0.61892 1.48209 -2.74199 -3.05584 -0.95482 1.10428 2.32769 -0.77125 -2.72116 0.46308 -0.13867 3.04557 -0.87486 2.29474 -2.98012 0.18948 1.19584 -1.91774 -3.11311 0.02513 0.00107 3.13931 3.11029 -0.03688 -0.00248 3.13354 -3.08762 0.00228 0.05730 -3.13598 0.00057 3.13827 -3.13547 0.00223 3.08951 -0.04352 -0.00416 -3.13719 0.00273 3.13550 -3.13498 -0.00220 -3.07193 0.07304 -0.00899 3.13597 3.06446 -0.06732 -0.00244 -3.13423 0.01262 -3.13454 -3.13238 0.00365 0.01041 -3.13957 -3.14127 -0.00807 -0.00480 3.14010 -3.14078 0.00412 -0.00684 3.13144 -3.13999 -0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001626 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.089985e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3759 1.4441 1.2097 1.3764 1.3844 1.1518 1.5079 1.5492 1.5196 1.5217 1.538 1.5227 1.5209 1.4704 1.083 1.0947 1.0931 1.0861 1.0896 1.0939 1.0951 1.0949 1.0938 1.0897 1.0857 1.0941 1.0949 1.5232 1.4661 1.0951 1.3984 1.3924 1.391 1.0806 1.3969 1.0829 1.3969 1.3878 1.0837 1.0829 1.3945 1.3924 1.3927 1.0828 1.3936 1.0831 1.3947 1.0839 1.3938 1.084 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.697 121.5322 120.4399 120.667 119.6956 115.6516 111.2813 120.0047 120.3336 115.3774 120.4325 111.2526 120.9972 114.8875 124.068 115.7309 112.5192 109.4411 110.2626 113.7764 107.3022 108.3245 107.5104 113.4367 109.8267 110.0973 107.6322 107.9564 107.6989 110.1509 109.8933 113.3737 107.7434 107.9449 107.5431 113.5604 109.8833 109.3149 107.4565 108.7606 107.6885 122.1745 109.3352 128.4448 110.578 107.1092 107.9354 113.8329 109.2294 107.959 117.3238 122.3408 120.3159 119.5646 120.505 119.9301 119.4113 120.5321 120.0558 123.4768 115.8936 120.5684 120.8042 119.6151 119.5804 119.3351 118.9086 121.7544 122.1168 116.8885 120.8502 119.1773 119.8967 120.9258 119.4282 118.9013 121.668 120.5589 119.3282 120.1121 120.3375 119.5052 120.1555 119.6426 120.1348 120.2223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 4 15 13 42 -1 179.5925 -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 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 2.4176 -175.3207 102.7333 -132.7143 -16.6918 -22.0968 160.7395 -50.5207 133.8164 -146.6271 -1.2546 0.2892 145.6617 3.1706 143.6378 -134.3371 6.1301 86.4392 -155.7533 -34.8818 157.5007 -84.6918 36.1797 -63.3036 54.5039 175.3754 36.1167 156.597 -84.9754 -33.2482 87.2321 -154.3403 -174.2188 -53.7385 64.6891 139.9212 -7.1278 1.8511 -145.1978 84.0013 -157.443 -37.0716 153.9376 -87.5066 32.8648 -64.2473 54.3085 174.6799 36.7837 157.1627 -84.8593 -35.462 84.917 -157.105 -175.0863 -54.7073 63.2707 133.3672 -44.1885 -155.9106 26.5337 -7.9454 174.499 -50.1471 131.4545 -170.7699 10.8317 68.4942 -109.9042 -178.3726 1.4359 0.0599 179.8683 178.2105 -2.1082 -0.1412 179.5401 -176.9053 0.1311 3.2852 -179.6784 0.0328 179.8094 -179.6501 0.1266 177.0146 -2.4949 -0.2378 -179.7472 0.1552 179.6502 -179.6215 -0.1265 -176.0105 4.1827 -0.5165 179.6767 175.5827 -3.8561 -0.1387 -179.5775 0.7229 -179.5956 -179.4723 0.2092 0.5963 -179.8844 -179.981 -0.4616 -0.274 179.9151 -179.953 0.2361 -0.3927 179.418 -179.9089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 93 93 2310.6245952031 49 49 49 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 -0.0561285772 0.000000 2.264773 0.000000 5.140712 5.310342 0.000000 3.350680 4.878623 7.203065 0.000000 3.638106 3.159059 5.841669 6.921453 0.000000 3.754860 3.142096 7.048803 6.697431 1.507861 0.000000 2.322662 2.416090 5.914037 5.461066 1.549223 1.538024 0.000000 4.185382 3.070343 5.159705 7.473174 1.519553 2.627615 2.653594 0.000000 4.509878 4.549341 6.112493 7.742955 1.521687 2.632446 2.599362 2.510586 0.000000 4.705021 4.531389 8.298328 7.342097 2.624658 1.522750 2.586845 3.946831 3.045498 0.000000 4.412489 3.058895 7.632860 7.076109 2.627371 1.520878 2.654854 3.045950 3.948274 2.512128 0.000000 1.375884 1.209746 5.297689 4.475318 2.628386 2.657297 1.470388 3.060653 3.831351 3.876474 3.133716 0.000000 1.444055 2.682522 4.933661 2.617779 4.870496 5.017293 3.669473 5.103980 5.808657 6.063070 5.409497 2.400755 0.000000 2.439562 3.549470 3.695063 3.518840 5.365721 5.890790 4.459902 5.364438 6.090271 7.008980 6.404450 3.326310 1.523150 0.000000 2.341033 3.847227 6.171047 1.151836 5.957515 5.866982 4.567645 6.402692 6.827125 6.674630 6.258668 3.468248 1.466100 2.504813 0.000000 2.891615 3.431296 2.437560 4.851079 4.798879 5.623488 4.285913 4.512109 5.445380 6.862281 6.161405 3.319926 2.496200 1.398426 3.772907 0.000000 3.608525 4.898222 4.161085 3.551208 6.687732 7.214180 5.745156 6.713582 7.292305 8.251043 7.760793 4.658680 2.554995 1.392431 2.874973 2.420793 0.000000 4.223280 4.729949 1.376423 5.901847 5.769264 6.780176 5.478384 5.322263 6.196075 8.006372 7.362924 4.652267 3.783972 2.410419 4.912021 1.391021 2.787628 0.000000 4.743075 5.876832 3.627746 4.901739 7.407188 8.142641 6.677694 7.272557 7.860517 9.220250 8.739620 5.682079 3.825948 2.408423 4.270131 2.784306 1.396884 2.403560 0.000000 5.000136 5.818340 2.350590 5.930992 7.022573 7.965227 6.575823 6.684949 7.387282 9.122415 8.576767 5.690340 4.313339 2.791473 5.120447 2.421315 2.421359 1.396922 1.387841 0.000000 5.244206 4.880948 1.384440 7.727508 5.189435 6.441795 5.545404 4.229728 5.552130 7.765394 6.888702 5.034179 5.231926 4.291874 6.618171 2.902663 5.075392 2.409224 4.795179 3.621918 0.000000 5.290889 4.394372 2.431883 7.681096 5.279932 6.338248 5.591588 4.115642 5.972964 7.783214 6.474329 4.877714 5.135637 4.416015 6.556596 3.151779 5.310688 3.017799 5.218107 4.217641 1.394489 0.000000 5.910696 5.553082 2.366198 8.687754 5.044307 6.451345 5.733588 4.072257 5.091324 7.656035 7.023301 5.571292 6.183507 5.349918 7.574807 3.961330 6.181316 3.522855 5.894533 4.687199 1.392355 2.423750 0.000000 5.987302 4.658889 3.686690 8.607632 5.207269 6.223467 5.807235 3.804217 5.947053 7.673266 6.165131 5.274470 6.019215 5.550581 7.468340 4.324839 6.571167 4.363601 6.582419 5.603051 2.403730 1.392725 2.787552 0.000000 6.550188 5.770685 3.646035 9.521475 4.984493 6.352440 5.957459 3.772259 5.081031 7.559555 6.749752 5.931012 6.939742 6.322715 8.381251 4.950190 7.295102 4.729283 7.131482 5.965116 2.405701 2.792200 1.393570 2.410583 0.000000 6.585647 5.360802 4.163273 9.486809 5.065127 6.235044 5.991635 3.627270 5.523468 7.565074 6.313895 5.793658 6.869087 6.411676 8.335179 5.103480 7.467173 5.072238 7.430668 6.352660 2.781744 2.420744 2.418064 1.394692 1.393843 0.000000 2.364868 3.277364 6.205923 5.247176 2.232739 2.232637 1.082991 3.521551 2.694880 2.694598 3.534520 2.134169 3.808829 4.562063 4.474162 4.548303 5.706126 5.687452 6.647107 6.649559 6.031746 6.273332 6.176853 6.627381 6.550633 6.765943 0.000000 5.257739 4.035389 5.875716 8.542805 2.148156 3.098366 3.531737 1.094652 2.774150 4.211728 3.347092 4.095703 6.191591 6.435410 7.482252 5.517866 7.774349 6.214670 8.272229 7.596962 4.804173 4.665119 4.400923 4.060178 3.769619 3.569545 4.354996 0.000000 4.200409 3.404131 4.175501 7.472049 2.157375 3.501269 3.116490 1.093056 2.716237 4.768459 4.071376 3.333086 4.989125 4.936313 6.362320 3.889283 6.209668 4.489800 6.590870 5.864748 3.242349 3.362338 3.010539 3.235852 2.886151 3.004366 3.817506 1.762031 0.000000 4.033383 2.392413 5.233274 7.135558 2.195312 2.822025 2.839849 1.086093 3.479436 4.297689 2.748777 2.790696 4.746778 5.121175 6.059020 4.356673 6.496623 5.272230 7.133245 6.621429 4.283577 3.832572 4.422009 3.471500 4.122865 3.637965 3.860204 1.767890 1.757485 0.000000 4.582388 5.015705 6.769490 7.599075 2.195799 2.829768 2.740231 3.479022 1.089559 2.751386 4.302639 4.109525 5.970879 6.356445 6.796523 5.907184 7.480881 6.710351 8.123706 7.791168 6.375625 6.859715 5.971869 6.943645 6.087727 6.580299 2.431750 3.798998 3.712156 4.350299 0.000000 4.520459 4.754249 5.282926 7.741525 2.154380 3.503721 3.072681 2.704528 1.093911 4.071960 4.767251 4.038967 5.696247 5.703156 6.784827 4.921147 6.821380 5.476869 7.223360 6.638674 4.807617 5.437833 4.258330 5.551842 4.424509 5.089219 3.094006 3.065460 2.449840 3.705249 1.762338 0.000000 5.532743 5.294214 6.773240 8.789159 2.158690 3.101506 3.492129 2.795963 1.095089 3.339240 4.211693 4.724757 6.810029 7.081678 7.864042 6.342373 8.305169 7.017519 8.822189 8.256246 6.058434 6.434408 5.409608 6.193442 5.141598 5.562564 3.693062 2.612150 3.103265 3.813340 1.766932 1.767551 0.000000 5.702601 5.277804 8.919097 8.412966 3.086197 2.160153 3.478896 4.209433 3.328226 1.094890 2.794298 4.762823 7.042886 7.938098 7.722481 7.672453 9.214434 8.759609 10.132138 9.939341 8.259337 8.248408 8.012956 7.969277 7.741124 7.714654 3.688543 4.188734 5.102755 4.619677 3.146389 4.419680 3.255564 0.000000 4.850018 4.734318 8.961299 7.075284 3.501549 2.156106 3.064004 4.768355 4.075211 1.093842 2.711090 4.119518 6.131120 7.255426 6.539580 7.299589 8.451830 8.532333 9.534273 9.580027 8.492604 8.425620 8.512422 8.361291 8.462675 8.384016 3.103186 5.106206 5.615731 4.932623 3.703726 5.055845 4.431150 1.767836 0.000000 4.707470 4.998636 8.212008 7.310962 2.821449 2.196103 2.725934 4.298783 2.752595 1.089713 3.480667 4.131745 6.134415 6.970209 6.682604 6.842013 8.129845 7.914365 9.047158 8.961528 7.802951 8.008879 7.624909 8.022726 7.656273 7.853880 2.423910 4.621303 4.933413 4.825589 2.096933 3.700524 3.161797 1.766766 1.761403 0.000000 4.196354 2.382267 7.011084 6.850543 2.826350 2.193618 2.841370 2.751597 4.301873 3.478968 1.085733 2.846019 4.973531 5.885727 5.953828 5.575816 7.254374 6.753077 8.187582 7.981380 6.220345 5.645927 6.487644 5.315092 6.209927 5.623130 3.868826 3.165471 3.698554 2.096004 4.831684 4.933870 4.623981 3.812341 3.708232 4.349304 0.000000 4.568365 3.387380 8.360032 6.799656 3.502382 2.154508 3.116903 4.071989 4.771086 2.713521 1.094074 3.443120 5.496244 6.682248 6.118983 6.656526 7.979941 7.941888 9.076108 9.069621 7.715875 7.261684 7.959667 7.036557 7.764276 7.302448 3.835327 4.438413 5.050220 3.697093 4.938588 5.616380 5.105996 3.097903 2.452057 3.710700 1.757411 0.000000 5.451700 4.027093 8.281562 8.170097 3.084455 2.147857 3.526640 3.341401 4.197218 2.773396 1.094850 4.152740 6.464682 7.388551 7.349453 7.028361 8.761248 8.154217 9.680987 9.423340 7.410408 6.977612 7.389618 6.470190 6.923351 6.443238 4.359067 3.278310 4.431827 3.160691 4.608452 5.090513 4.174163 2.607828 3.072590 3.796579 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4.301495 4.308793 2.482451 2.483795 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3969,-2.2147,-.1842;1.1192,-.9553,1.554;-2.8781,1.7135,-.7038;-1.0676,-5.1669,.4217;2.824,.4445,-.7073;3.766,-.5595,-.0923;2.362,-1.0219,-.5169;2.2089,1.544,.1423;3.0045,.8963,-2.1491;4.9161,-1.127,-.9133;4.1337,-.4659,1.3805;1.286,-1.3603,.4264;-.7837,-2.5686,.5682;-1.9925,-1.7906,.0647;-.9349,-4.0239,.4743;-1.8553,-.405,-.0656;-3.2062,-2.4073,-.2279;-2.9404,.3554,-.4889;-4.2867,-1.6292,-.6502;-4.1634,-.2531,-.7812;-1.9045,2.4969,-.1081;-1.6475,2.4461,1.2616;-1.2478,3.4141,-.9242;-.7125,3.3207,1.8099;-.3245,4.2932,-.3614;-.0507,4.2473,1.0045;2.3148,-1.6067,-1.4271;2.8901,2.4,.1793;1.2746,1.8912,-.3064;1.9885,1.2386,1.161;3.3501,.1034,-2.8117;2.0539,1.267,-2.5435;3.7281,1.7168,-2.1985;5.7735,-.4469,-.882;5.2353,-2.0855,-.4939;4.659,-1.2953,-1.9589;3.3119,-.1452,2.0134;4.466,-1.4429,1.7439;4.9661,.2349,1.5021;-.6032,-2.3149,1.6181;-.9155,.077,.1627;-3.3142,-3.4807,-.1353;-5.2319,-2.1061,-.8818;-4.9892,.3641,-1.1126;-2.1709,1.7302,1.8827;-1.4766,3.4307,-1.9827;-.506,3.2789,2.8731;.1862,5.0091,-.9954;.6744,4.9254,1.4385; 0.2174734 0.1925537 0.1170506 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= 710 RedAO= T EigKep= 1.21D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 6.94D-07 NBFU= 707 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.93463951269 -1132.93463951 1 1.128080201919e+03 -7.257433097424e+03 2.685849789366e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15135 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= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.09% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.71D-14 1.00D-09 XBig12= 2.88D+02 6.53D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.71D-14 1.00D-09 XBig12= 7.58D+01 1.66D+00. 147 vectors produced by pass 2 Test12= 5.71D-14 1.00D-09 XBig12= 1.83D+00 9.62D-02. 147 vectors produced by pass 3 Test12= 5.71D-14 1.00D-09 XBig12= 9.36D-03 6.09D-03. 147 vectors produced by pass 4 Test12= 5.71D-14 1.00D-09 XBig12= 2.66D-05 5.15D-04. 128 vectors produced by pass 5 Test12= 5.71D-14 1.00D-09 XBig12= 3.87D-08 1.44D-05. 42 vectors produced by pass 6 Test12= 5.71D-14 1.00D-09 XBig12= 4.48D-11 3.91D-07. 3 vectors produced by pass 7 Test12= 5.71D-14 1.00D-09 XBig12= 4.89D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.36D-14 Solved reduced A of dimension 908 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.536 34.137 301.484 13.382 -5.314 210.331 401.937 56.661 446.490 29.287 -10.615 360.762 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62390.900S 2024-10-22T19:13:43.000 -19.18767 -19.17852 -19.12883 -14.32775 -10.32062 -10.29046 -10.25605 -10.25173 -10.22246 -10.21272 -10.20910 -10.20790 -10.19817 -10.19364 -10.19257 -10.19244 -10.19204 -10.19089 -10.18947 -10.18889 -10.18852 -10.18689 -10.17417 -10.17345 -10.16491 -10.16387 -1.12707 -1.09792 -1.04343 -0.92651 -0.89747 -0.88609 -0.87152 -0.81861 -0.78054 -0.76833 -0.76746 -0.76182 -0.74438 -0.72505 -0.71292 -0.68604 -0.66381 -0.65287 -0.63489 -0.62350 -0.60709 -0.58244 -0.57227 -0.53739 -0.53026 -0.52483 -0.52256 -0.50504 -0.49773 -0.48950 -0.48591 -0.48234 -0.47683 -0.46712 -0.46113 -0.45703 -0.44444 -0.44322 -0.42782 -0.42221 -0.42160 -0.41563 -0.40650 -0.40528 -0.39977 -0.39488 -0.39121 -0.39073 -0.38574 -0.38356 -0.38064 -0.37933 -0.37776 -0.37229 -0.36296 -0.35778 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0.84465 0.85322 0.85490 0.86400 0.86992 0.87736 0.87879 0.89072 0.89314 0.90291 0.90990 0.92384 0.93051 0.93703 0.94037 0.94427 0.95083 0.95529 0.96640 0.97598 0.98330 0.98816 1.00323 1.00789 1.01780 1.01823 1.02830 1.03285 1.04055 1.04435 1.04827 1.05649 1.05948 1.06939 1.07806 1.08400 1.08904 1.10129 1.10298 1.11176 1.11798 1.12228 1.13194 1.14223 1.15333 1.15744 1.16810 1.17701 1.17828 1.18923 1.21053 1.22998 1.25393 1.26030 1.28980 1.29133 1.30182 1.30654 1.31941 1.32416 1.32959 1.34195 1.34889 1.35757 1.36978 1.38193 1.38470 1.40018 1.41459 1.43725 1.44320 1.45396 1.46503 1.46894 1.47209 1.47898 1.48325 1.49117 1.49455 1.49998 1.50684 1.51010 1.51474 1.52303 1.52619 1.53711 1.53903 1.54509 1.55307 1.55586 1.55872 1.56411 1.56901 1.57360 1.57822 1.58665 1.59254 1.60124 1.60182 1.61179 1.61536 1.62971 1.63840 1.64577 1.64825 1.65242 1.65613 1.65841 1.66433 1.66964 1.68054 1.68284 1.69306 1.69902 1.70651 1.71423 1.72007 1.72221 1.72505 1.73556 1.73677 1.73970 1.74736 1.75606 1.76295 1.77229 1.77946 1.78240 1.78868 1.80533 1.81175 1.81963 1.82857 1.83120 1.84901 1.85594 1.86632 1.87658 1.88572 1.89442 1.90321 1.90730 1.90953 1.91213 1.92370 1.92709 1.93491 1.93717 1.94765 1.95415 1.95926 1.96089 1.96857 1.97270 1.97961 1.98907 1.99430 2.00323 2.01162 2.02234 2.02601 2.03039 2.04149 2.04246 2.05895 2.06453 2.06686 2.08100 2.08669 2.09288 2.09867 2.10776 2.11222 2.13815 2.14843 2.15638 2.16630 2.17133 2.17502 2.19324 2.20204 2.22396 2.23577 2.24746 2.26996 2.27871 2.28867 2.33152 2.34256 2.34639 2.35680 2.39979 2.40336 2.40397 2.40891 2.41668 2.42238 2.42800 2.45177 2.45944 2.47385 2.47995 2.48300 2.49261 2.49759 2.50242 2.51322 2.51958 2.53177 2.54302 2.55343 2.55482 2.58213 2.60057 2.60821 2.61048 2.61956 2.62449 2.62728 2.63810 2.64408 2.65722 2.66387 2.66783 2.67856 2.68236 2.69843 2.70660 2.71225 2.71435 2.71966 2.72485 2.73747 2.74302 2.75069 2.75752 2.76072 2.76435 2.76745 2.78474 2.78657 2.78935 2.79674 2.80713 2.80948 2.81620 2.82297 2.83284 2.83793 2.84321 2.85420 2.85869 2.86418 2.87340 2.88634 2.89185 2.89939 2.90574 2.90965 2.92232 2.93091 2.93691 2.94236 2.94436 2.96148 2.97195 2.98554 2.99725 3.01808 3.04740 3.05722 3.06978 3.07582 3.08126 3.09361 3.10230 3.11673 3.12844 3.13709 3.13962 3.15609 3.16380 3.17494 3.18034 3.19625 3.21522 3.23866 3.24574 3.28213 3.31426 3.32786 3.34119 3.36606 3.38011 3.38155 3.39516 3.41997 3.45621 3.50493 3.51857 3.53097 3.54996 3.58704 3.60850 3.61592 3.64350 3.66788 3.67722 3.70572 3.71244 3.72183 3.77558 3.78586 3.79968 3.82364 3.83985 3.85592 3.85976 3.87676 3.88316 3.98077 3.99789 4.02067 4.02698 4.03147 4.03443 4.06668 4.10386 4.14038 4.14741 4.15855 4.17901 4.18960 4.25993 4.26588 4.32310 4.33059 4.58109 4.58564 4.61175 4.83119 4.85372 5.12299 5.12726 5.15288 5.31603 5.39982 5.43090 5.65243 5.89896 5.91443 23.58679 23.62579 23.76394 23.78720 23.80519 23.86780 23.93455 23.94333 23.94472 23.95536 23.96749 23.97622 23.98680 23.99466 24.01731 24.06457 24.06857 24.08533 24.09327 24.18087 24.18533 24.36190 35.88837 49.92158 49.97716 50.03417 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 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.254369 -0.177052 0.005250 -0.228378 0.640948 0.132175 0.034551 -1.038860 -0.203071 -0.393034 -0.514392 -0.884707 0.616862 0.655432 -0.571688 0.638217 -0.341570 -0.662312 -0.302120 -0.481249 -0.324058 -0.053161 -0.064133 -0.020717 -0.007751 -0.145749 0.170744 0.147996 0.166729 0.152079 0.133155 0.152413 0.149652 0.149272 0.149755 0.127526 0.154873 0.142304 0.142419 0.247172 0.185098 0.149029 0.135221 0.132883 0.138719 0.130411 0.129874 0.127630 0.121245 -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 O O O N C C C C C C C C C C C C C C C C C C C C C C 0.254369 -0.177052 0.005250 -0.228378 0.640948 0.132175 0.205296 -0.572055 0.232149 0.033519 -0.074797 -0.884707 0.864034 0.655432 -0.571688 0.823315 -0.192541 -0.662312 -0.166900 -0.348366 -0.324058 0.085558 0.066278 0.109157 0.119879 -0.024504 -0.00000 6.97915758e-01 1.71527565e+00 -3.02709871e-01 2.88536412e+02 3.41373623e+01 3.01484251e+02 1.33820734e+01 -5.31446846e+00 2.10331282e+02 -1.8667 -0.0004 0.0003 0.0006 2.6477 4.3347 11.4263 21.8435 22.8330 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2084 21.8238 22.8119 36.5681 54.9667 62.2880 70.1911 88.6667 114.1838 135.3573 146.7555 162.8555 170.5075 174.0185 187.7988 196.1872 218.9543 236.8877 242.8450 251.5055 279.1951 293.9739 327.2155 336.4107 353.7725 376.4096 388.3566 398.8006 408.6386 422.0303 438.4528 452.0024 454.0773 463.0359 500.6164 513.2276 546.5726 582.9377 609.7505 619.3372 632.9850 646.2746 670.0099 671.4960 701.8070 708.9245 745.8426 770.2799 795.4006 798.7109 809.1746 841.3081 845.4629 860.2620 895.3415 912.3451 923.7974 937.0880 946.1109 967.4568 971.2524 981.3899 984.3872 986.8941 992.5674 1001.8657 1008.0105 1015.2499 1017.2754 1026.0994 1043.4132 1044.9144 1053.7459 1063.9397 1100.9030 1114.1235 1136.7138 1140.8422 1155.3165 1176.9438 1187.7938 1192.4449 1193.6759 1199.6383 1212.1774 1231.8075 1272.9012 1294.5099 1308.7720 1322.0752 1326.8369 1344.4502 1349.2008 1361.3576 1367.2402 1411.4797 1418.7991 1425.0383 1432.1380 1451.4679 1470.0150 1480.8803 1484.1904 1485.5889 1492.9502 1497.4613 1507.6044 1509.0690 1518.6569 1524.2054 1524.7161 1532.6025 1626.9297 1627.9862 1640.5356 1644.5241 1768.6064 2362.4296 3019.2492 3021.9540 3025.7222 3031.5685 3042.1937 3072.1545 3074.5726 3078.3075 3085.6018 3108.8348 3125.0351 3153.8730 3165.9238 3166.6589 3168.5636 3174.8877 3175.1313 3187.2820 3192.6949 3195.2449 3198.3615 3200.1055 3215.0002 5.0536 4.6098 3.8684 4.6080 4.1041 5.9354 5.8934 5.3735 8.6987 3.1185 2.4382 1.6050 1.5698 1.6747 2.7247 1.8095 4.1753 2.2892 1.6549 2.8029 3.0373 3.5571 5.2079 4.4409 3.2065 5.2240 3.0306 3.0253 3.3078 2.9624 3.4458 2.9793 4.4925 3.8723 3.3443 2.9366 5.9089 7.5507 5.8719 5.1647 6.4152 3.7796 6.1792 3.2596 2.3818 1.9877 5.2720 2.2076 2.6295 2.3654 3.7736 1.7980 1.9373 3.5731 1.8143 1.5200 1.5130 2.4096 3.5158 3.9878 1.4175 1.5753 1.3581 1.3374 1.3187 1.2909 2.4496 5.4813 5.7460 1.5606 2.5878 2.1289 1.2742 2.5540 1.5065 1.6364 2.0444 1.8518 2.1489 1.8138 1.1462 3.6857 1.2125 1.2058 2.1810 3.0161 4.4684 3.0774 2.2542 1.6566 1.5841 1.6189 1.7877 2.1986 2.0915 1.3182 1.2252 1.2225 1.4787 1.6251 2.8877 1.0459 1.1368 1.9629 1.0482 1.0492 1.0487 1.0478 2.2322 2.3534 1.1569 1.0941 5.8244 5.7405 6.1754 5.6286 11.1632 12.6725 1.0389 1.0414 1.0417 1.0443 1.0804 1.1013 1.1006 1.1006 1.0979 1.0996 1.0956 1.0956 1.0858 1.0882 1.0923 1.0893 1.0876 1.0926 1.0916 1.0942 1.0973 1.0963 1.0903 0.0004 0.0013 0.0012 0.0036 0.0073 0.0136 0.0171 0.0249 0.0668 0.0337 0.0309 0.0251 0.0269 0.0299 0.0566 0.0410 0.1179 0.0757 0.0575 0.1045 0.1395 0.1811 0.3285 0.2961 0.2364 0.4361 0.2693 0.2835 0.3254 0.3109 0.3903 0.3586 0.5458 0.4892 0.4938 0.4557 1.0401 1.5118 1.2863 1.1672 1.5144 0.9301 1.6343 0.8660 0.6912 0.5886 1.7279 0.7717 0.9802 0.8891 1.4558 0.7498 0.8159 1.5580 0.8569 0.7454 0.7608 1.2467 1.8542 2.1991 0.7878 0.8939 0.7754 0.7674 0.7654 0.7634 1.4665 3.3287 3.5034 0.9681 1.6599 1.3695 0.8336 1.7033 1.0758 1.1968 1.5564 1.4201 1.6900 1.4803 0.9528 3.0878 1.0179 1.0224 1.8882 2.6964 4.2657 3.0384 2.2749 1.7060 1.6431 1.7241 1.9174 2.4007 2.3035 1.5473 1.4531 1.4627 1.7869 2.0172 3.6766 1.3514 1.4754 2.5523 1.3766 1.3861 1.4044 1.4058 3.0332 3.2213 1.5846 1.5141 9.0832 8.9640 9.7924 8.9687 20.5731 41.6705 5.5799 5.6035 5.6189 5.6547 5.8912 6.1239 6.1301 6.1447 6.1590 6.2613 6.3041 6.4206 6.4122 6.4293 6.4611 6.4695 6.4602 6.5394 6.5558 6.5818 6.6133 6.6145 6.6398 0.6216 0.8171 0.0264 1.2297 0.4040 0.3854 0.6911 1.6396 4.7983 0.0452 1.5304 0.0205 0.1313 0.5951 0.1775 0.4553 0.8172 4.1128 2.2619 1.5887 3.4795 3.1684 3.6773 4.2933 2.1468 0.6982 2.2167 2.5253 3.4189 0.3353 5.9602 0.3738 4.6514 4.5542 11.5746 1.1790 1.6931 0.9024 4.1011 3.0320 1.2137 1.5965 2.5694 11.0504 32.0437 17.7496 6.0673 41.7145 13.3237 24.7166 36.1614 23.1283 26.2107 11.1234 18.6117 7.1934 6.8466 2.8486 47.1173 9.0175 0.1131 7.1534 0.0425 2.8168 0.0646 0.2188 25.7811 2.3855 0.5203 13.1776 36.7501 4.5697 2.1301 247.0311 5.3417 16.3715 173.7821 40.3045 94.7020 2.3456 4.9795 52.1577 31.0458 5.4973 16.5257 76.7908 399.5165 1.0209 37.8567 8.3575 1.9613 8.9989 1.7175 9.2069 52.2792 0.2578 12.0424 9.8776 56.8454 78.8497 44.5108 0.3982 1.2718 10.8379 7.0566 7.2746 8.7055 6.1881 164.5117 22.7404 31.4980 4.3455 120.2059 17.2298 23.9356 20.6284 181.7062 3.1965 10.1726 29.5246 64.0184 32.8145 22.2924 4.7971 12.1449 39.4816 28.9127 21.0021 25.8474 1.7680 0.9544 2.1300 8.4723 6.8487 6.9419 16.9385 1.7745 5.8441 0.9462 5.1402 1.7064 -0.00 -0.00 -0.02 0.03 -0.12 0.05 0.07 -0.03 -0.10 -0.01 -0.03 -0.17 -0.04 0.04 0.09 -0.01 0.02 0.03 -0.01 0.02 0.03 -0.05 -0.02 0.16 -0.07 0.12 0.11 -0.01 0.09 -0.02 0.01 -0.04 0.03 0.01 -0.05 0.02 0.00 -0.04 -0.04 -0.00 -0.02 0.02 -0.00 -0.04 -0.12 0.04 -0.03 -0.08 -0.06 0.02 0.17 0.02 -0.01 -0.01 -0.07 0.03 0.22 -0.03 0.02 0.14 0.05 -0.01 -0.09 0.07 -0.02 -0.10 0.02 0.02 -0.09 0.04 0.00 -0.09 -0.01 0.05 -0.08 0.00 0.04 -0.08 -0.01 0.06 -0.00 -0.06 -0.01 0.20 -0.06 -0.01 0.19 -0.03 -0.08 0.14 -0.07 0.16 0.07 -0.09 0.12 0.15 -0.09 0.13 0.14 -0.03 0.10 0.00 0.01 0.07 -0.07 -0.03 0.14 -0.02 0.01 -0.09 0.06 0.04 -0.05 -0.03 -0.00 -0.03 0.05 0.01 -0.10 -0.02 0.08 -0.05 -0.20 -0.09 0.03 0.23 -0.10 0.06 0.34 -0.03 0.04 0.18 0.10 -0.05 -0.10 0.01 0.03 -0.08 0.05 -0.01 -0.10 -0.04 0.07 -0.08 -0.02 0.06 -0.08 -0.00 -0.03 0.05 0.08 -0.08 0.06 0.08 -0.01 -0.11 -0.04 0.01 0.18 -0.06 0.01 0.03 -0.01 -0.00 -0.08 -0.03 -0.00 -0.01 -0.01 -0.03 0.12 -0.16 0.08 0.03 -0.06 0.05 -0.18 0.08 -0.07 -0.10 0.02 -0.04 0.04 -0.01 0.01 0.06 0.01 0.00 0.01 -0.02 0.01 0.13 0.03 0.00 -0.01 0.02 0.01 -0.03 0.06 0.00 -0.08 0.05 0.01 -0.09 0.06 0.01 -0.12 0.03 0.00 -0.04 -0.07 0.01 -0.02 0.09 0.01 0.00 -0.11 0.02 0.04 0.04 0.02 0.07 -0.06 0.02 0.09 -0.08 0.04 -0.03 -0.02 -0.02 0.10 -0.05 -0.02 0.20 0.06 -0.07 0.12 -0.20 0.11 -0.03 -0.19 0.09 0.12 -0.17 0.09 0.02 -0.06 0.05 -0.20 -0.02 0.03 -0.25 -0.12 0.10 -0.17 0.11 -0.12 -0.03 0.13 -0.08 -0.17 0.07 -0.06 -0.12 -0.01 0.05 0.05 0.03 -0.00 0.01 0.01 0.01 -0.01 0.05 0.01 -0.13 0.09 0.01 -0.17 -0.11 0.01 -0.06 0.16 0.00 -0.01 -0.19 0.02 0.06 0.08 0.02 0.11 -0.10 0.03 0.14 0.01 -0.06 0.02 -0.02 -0.03 0.01 0.10 -0.00 -0.05 -0.06 -0.03 -0.00 -0.09 -0.03 -0.06 -0.03 0.07 0.02 0.01 -0.05 0.03 -0.18 -0.02 -0.14 -0.10 -0.11 -0.09 0.02 0.10 0.07 -0.06 0.19 0.02 0.00 -0.05 0.02 -0.00 -0.04 0.01 0.02 -0.01 -0.00 -0.03 -0.04 0.00 0.05 -0.02 -0.03 -0.00 0.01 0.01 0.07 0.00 -0.03 0.02 0.04 0.01 0.05 0.03 -0.01 0.07 -0.00 -0.01 0.08 -0.06 -0.01 0.04 0.07 0.04 0.05 -0.06 0.03 0.01 0.07 0.08 0.02 0.01 0.08 0.05 -0.11 0.06 -0.23 0.03 -0.17 -0.19 -0.10 -0.18 -0.18 0.03 -0.12 -0.03 -0.13 -0.03 -0.12 -0.20 -0.13 -0.16 -0.06 -0.13 -0.03 0.16 0.04 0.08 0.15 0.14 0.04 0.01 0.08 -0.09 0.18 -0.02 0.00 0.24 0.09 -0.11 0.26 -0.02 -0.01 -0.05 0.01 0.06 -0.04 -0.05 -0.03 0.02 0.03 0.00 0.06 0.02 0.06 0.05 -0.01 0.11 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Gaussian 16 22-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=readoutput=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 0 326.24029999999976 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenpropathrin CONF16 gas 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 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 93 93 2310.6245952031 49 49 49 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 -0.0561285772 0.000000 2.264773 0.000000 5.140712 5.310342 0.000000 3.350680 4.878623 7.203065 0.000000 3.638106 3.159059 5.841669 6.921453 0.000000 3.754860 3.142096 7.048803 6.697431 1.507861 0.000000 2.322662 2.416090 5.914037 5.461066 1.549223 1.538024 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5.218107 4.217641 1.394489 0.000000 5.910696 5.553082 2.366198 8.687754 5.044307 6.451345 5.733588 4.072257 5.091324 7.656035 7.023301 5.571292 6.183507 5.349918 7.574807 3.961330 6.181316 3.522855 5.894533 4.687199 1.392355 2.423750 0.000000 5.987302 4.658889 3.686690 8.607632 5.207269 6.223467 5.807235 3.804217 5.947053 7.673266 6.165131 5.274470 6.019215 5.550581 7.468340 4.324839 6.571167 4.363601 6.582419 5.603051 2.403730 1.392725 2.787552 0.000000 6.550188 5.770685 3.646035 9.521475 4.984493 6.352440 5.957459 3.772259 5.081031 7.559555 6.749752 5.931012 6.939742 6.322715 8.381251 4.950190 7.295102 4.729283 7.131482 5.965116 2.405701 2.792200 1.393570 2.410583 0.000000 6.585647 5.360802 4.163273 9.486809 5.065127 6.235044 5.991635 3.627270 5.523468 7.565074 6.313895 5.793658 6.869087 6.411676 8.335179 5.103480 7.467173 5.072238 7.430668 6.352660 2.781744 2.420744 2.418064 1.394692 1.393843 0.000000 2.364868 3.277364 6.205923 5.247176 2.232739 2.232637 1.082991 3.521551 2.694880 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2.740231 3.479022 1.089559 2.751386 4.302639 4.109525 5.970879 6.356445 6.796523 5.907184 7.480881 6.710351 8.123706 7.791168 6.375625 6.859715 5.971869 6.943645 6.087727 6.580299 2.431750 3.798998 3.712156 4.350299 0.000000 4.520459 4.754249 5.282926 7.741525 2.154380 3.503721 3.072681 2.704528 1.093911 4.071960 4.767251 4.038967 5.696247 5.703156 6.784827 4.921147 6.821380 5.476869 7.223360 6.638674 4.807617 5.437833 4.258330 5.551842 4.424509 5.089219 3.094006 3.065460 2.449840 3.705249 1.762338 0.000000 5.532743 5.294214 6.773240 8.789159 2.158690 3.101506 3.492129 2.795963 1.095089 3.339240 4.211693 4.724757 6.810029 7.081678 7.864042 6.342373 8.305169 7.017519 8.822189 8.256246 6.058434 6.434408 5.409608 6.193442 5.141598 5.562564 3.693062 2.612150 3.103265 3.813340 1.766932 1.767551 0.000000 5.702601 5.277804 8.919097 8.412966 3.086197 2.160153 3.478896 4.209433 3.328226 1.094890 2.794298 4.762823 7.042886 7.938098 7.722481 7.672453 9.214434 8.759609 10.132138 9.939341 8.259337 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3.165471 3.698554 2.096004 4.831684 4.933870 4.623981 3.812341 3.708232 4.349304 0.000000 4.568365 3.387380 8.360032 6.799656 3.502382 2.154508 3.116903 4.071989 4.771086 2.713521 1.094074 3.443120 5.496244 6.682248 6.118983 6.656526 7.979941 7.941888 9.076108 9.069621 7.715875 7.261684 7.959667 7.036557 7.764276 7.302448 3.835327 4.438413 5.050220 3.697093 4.938588 5.616380 5.105996 3.097903 2.452057 3.710700 1.757411 0.000000 5.451700 4.027093 8.281562 8.170097 3.084455 2.147857 3.526640 3.341401 4.197218 2.773396 1.094850 4.152740 6.464682 7.388551 7.349453 7.028361 8.761248 8.154217 9.680987 9.423340 7.410408 6.977612 7.389618 6.470190 6.923351 6.443238 4.359067 3.278310 4.431827 3.160691 4.608452 5.090513 4.174163 2.607828 3.072590 3.796579 1.772606 1.767373 0.000000 2.063645 2.195296 5.176365 3.127373 4.976735 5.009720 3.875849 4.997691 6.125345 6.187222 5.090558 2.429062 1.095145 2.148974 2.083007 2.837295 3.192451 4.127047 4.379918 4.762674 5.275106 4.887258 6.300852 5.639929 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8.399998 5.796217 7.357748 7.301909 4.346325 2.695885 5.703762 5.632854 4.333635 0.000000 6.214161 6.203610 2.559069 8.936839 5.388838 6.854258 6.058793 4.653851 5.150869 7.923569 7.613856 6.032398 6.555863 5.632086 7.867766 4.304847 6.336632 3.719145 5.939311 4.715193 2.137607 3.394721 1.083073 3.870347 2.167921 3.409301 6.329238 4.980457 3.570624 5.166730 5.920717 4.178616 5.483885 8.295285 8.814491 7.744800 7.189348 8.541320 7.991599 6.836755 4.020631 7.386345 6.780181 4.743367 4.279686 0.000000 6.351516 4.723342 4.568550 8.812183 5.651748 6.463542 6.181727 4.223505 6.574441 7.946597 6.146446 5.542564 6.291500 5.982952 7.698598 4.901779 7.017042 5.077014 7.127140 6.261383 3.384456 2.143215 3.871451 1.083910 3.394718 2.153339 7.093530 4.422953 3.899445 3.649167 7.567695 6.319897 6.788926 8.210660 8.548491 8.423114 5.200038 6.949204 6.410116 5.733656 4.214971 7.913807 8.088939 6.669327 2.480163 4.954192 0.000000 7.272255 6.553223 4.509549 10.350353 5.279838 6.681333 6.429283 4.170459 5.117528 7.747946 7.155677 6.618206 7.797895 7.218458 9.220162 5.860424 8.191412 5.629309 8.012047 6.830458 3.386618 3.876211 2.145960 3.395245 1.084020 2.153126 6.963230 3.936805 3.373544 4.702624 6.113506 4.459651 4.983160 7.810192 8.722308 7.789743 6.737240 8.212724 7.202652 7.816298 5.184650 9.223312 8.943960 6.955129 4.958917 2.496168 4.293949 0.000000 7.327407 5.898648 5.246580 10.291807 5.413262 6.479602 6.483911 3.933011 5.876529 7.755919 6.405945 6.395987 7.683992 7.355536 9.143787 6.088913 8.461884 6.137340 8.481635 7.426185 3.865254 3.401373 3.400181 2.153255 2.153415 1.083518 7.319230 3.587765 3.551244 3.923739 6.962372 5.580626 5.731299 7.761873 8.584196 8.131167 5.744387 7.417840 6.357913 7.354344 5.259509 9.436561 9.471554 7.706469 4.301495 4.308793 2.482451 2.483795 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3969,-2.2147,-.1842;1.1192,-.9553,1.554;-2.8781,1.7135,-.7038;-1.0676,-5.1669,.4217;2.824,.4445,-.7073;3.766,-.5595,-.0923;2.362,-1.0219,-.5169;2.2089,1.544,.1423;3.0045,.8963,-2.1491;4.9161,-1.127,-.9133;4.1337,-.4659,1.3805;1.286,-1.3603,.4264;-.7837,-2.5686,.5682;-1.9925,-1.7906,.0647;-.9349,-4.0239,.4743;-1.8553,-.405,-.0656;-3.2062,-2.4073,-.2279;-2.9404,.3554,-.4889;-4.2867,-1.6292,-.6502;-4.1634,-.2531,-.7812;-1.9045,2.4969,-.1081;-1.6475,2.4461,1.2616;-1.2478,3.4141,-.9242;-.7125,3.3207,1.8099;-.3245,4.2932,-.3614;-.0507,4.2473,1.0045;2.3148,-1.6067,-1.4271;2.8901,2.4,.1793;1.2746,1.8912,-.3064;1.9885,1.2386,1.161;3.3501,.1034,-2.8117;2.0539,1.267,-2.5435;3.7281,1.7168,-2.1985;5.7735,-.4469,-.882;5.2353,-2.0855,-.4939;4.659,-1.2953,-1.9589;3.3119,-.1452,2.0134;4.466,-1.4429,1.7439;4.9661,.2349,1.5021;-.6032,-2.3149,1.6181;-.9155,.077,.1627;-3.3142,-3.4807,-.1353;-5.2319,-2.1061,-.8818;-4.9892,.3641,-1.1126;-2.1709,1.7302,1.8827;-1.4766,3.4307,-1.9827;-.506,3.2789,2.8731;.1862,5.0091,-.9954;.6744,4.9254,1.4385; 0.2174734 0.1925537 0.1170506 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= 710 RedAO= T EigKep= 1.21D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 6.94D-07 NBFU= 707 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.93463951261 -1132.93463951 1 1.128080202194e+03 -7.257433097588e+03 2.685849789255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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. PT392.600S 2024-10-22T19:14:34.000 -19.18767 -19.17852 -19.12883 -14.32775 -10.32062 -10.29046 -10.25605 -10.25172 -10.22246 -10.21272 -10.20910 -10.20790 -10.19817 -10.19364 -10.19257 -10.19244 -10.19204 -10.19089 -10.18947 -10.18889 -10.18852 -10.18689 -10.17417 -10.17345 -10.16491 -10.16387 -1.12707 -1.09792 -1.04343 -0.92651 -0.89747 -0.88609 -0.87152 -0.81861 -0.78054 -0.76833 -0.76746 -0.76182 -0.74438 -0.72505 -0.71292 -0.68604 -0.66381 -0.65287 -0.63489 -0.62350 -0.60709 -0.58244 -0.57227 -0.53739 -0.53026 -0.52483 -0.52256 -0.50504 -0.49773 -0.48950 -0.48591 -0.48234 -0.47683 -0.46712 -0.46113 -0.45703 -0.44444 -0.44322 -0.42782 -0.42221 -0.42160 -0.41563 -0.40650 -0.40528 -0.39977 -0.39488 -0.39121 -0.39073 -0.38574 -0.38356 -0.38064 -0.37933 -0.37776 -0.37229 -0.36296 -0.35778 -0.35027 -0.34534 -0.34032 -0.32688 -0.30041 -0.29185 -0.28643 -0.27629 -0.27128 -0.26977 -0.23979 -0.04469 -0.03161 -0.02846 -0.02349 -0.01461 -0.00987 0.00187 0.00336 0.00620 0.01018 0.01730 0.01969 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1.95926 1.96089 1.96857 1.97270 1.97961 1.98907 1.99430 2.00323 2.01162 2.02234 2.02601 2.03039 2.04149 2.04246 2.05895 2.06453 2.06686 2.08100 2.08669 2.09288 2.09867 2.10776 2.11222 2.13815 2.14843 2.15638 2.16630 2.17133 2.17502 2.19324 2.20204 2.22396 2.23577 2.24746 2.26996 2.27871 2.28867 2.33152 2.34256 2.34639 2.35680 2.39979 2.40336 2.40397 2.40891 2.41668 2.42238 2.42800 2.45177 2.45944 2.47385 2.47995 2.48300 2.49261 2.49759 2.50242 2.51322 2.51958 2.53177 2.54302 2.55343 2.55482 2.58213 2.60057 2.60821 2.61048 2.61956 2.62449 2.62728 2.63810 2.64408 2.65722 2.66387 2.66783 2.67856 2.68236 2.69843 2.70660 2.71225 2.71435 2.71966 2.72485 2.73747 2.74302 2.75069 2.75752 2.76072 2.76435 2.76745 2.78474 2.78657 2.78935 2.79674 2.80713 2.80948 2.81620 2.82297 2.83284 2.83793 2.84321 2.85420 2.85869 2.86418 2.87340 2.88634 2.89185 2.89939 2.90574 2.90965 2.92232 2.93091 2.93691 2.94236 2.94436 2.96148 2.97195 2.98554 2.99725 3.01808 3.04740 3.05722 3.06978 3.07582 3.08126 3.09361 3.10230 3.11673 3.12844 3.13709 3.13962 3.15609 3.16380 3.17494 3.18034 3.19625 3.21522 3.23866 3.24574 3.28213 3.31426 3.32786 3.34119 3.36606 3.38011 3.38155 3.39516 3.41997 3.45621 3.50493 3.51857 3.53097 3.54996 3.58704 3.60850 3.61592 3.64350 3.66788 3.67722 3.70572 3.71244 3.72183 3.77558 3.78586 3.79968 3.82364 3.83985 3.85592 3.85976 3.87676 3.88316 3.98077 3.99789 4.02067 4.02698 4.03147 4.03443 4.06668 4.10386 4.14038 4.14741 4.15855 4.17901 4.18960 4.25993 4.26588 4.32310 4.33059 4.58109 4.58564 4.61175 4.83119 4.85372 5.12299 5.12726 5.15288 5.31603 5.39982 5.43090 5.65243 5.89896 5.91443 23.58679 23.62579 23.76394 23.78720 23.80519 23.86780 23.93455 23.94333 23.94472 23.95536 23.96749 23.97622 23.98680 23.99466 24.01731 24.06457 24.06857 24.08533 24.09327 24.18087 24.18533 24.36190 35.88837 49.92158 49.97716 50.03417 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 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.254369 -0.177051 0.005250 -0.228378 0.640948 0.132175 0.034551 -1.038860 -0.203071 -0.393034 -0.514392 -0.884707 0.616862 0.655432 -0.571688 0.638217 -0.341570 -0.662312 -0.302120 -0.481249 -0.324058 -0.053161 -0.064133 -0.020716 -0.007751 -0.145749 0.170744 0.147997 0.166729 0.152079 0.133155 0.152413 0.149652 0.149272 0.149755 0.127526 0.154873 0.142304 0.142419 0.247172 0.185098 0.149029 0.135221 0.132883 0.138719 0.130411 0.129874 0.127630 0.121245 -0.00000 1.7739 4.3598 -0.7694 4.7693 -141.9806 -176.6012 -153.6400 3.0848 -2.3174 0.9876 15.4267 -19.1940 3.7673 3.0848 -2.3174 0.9876 0.4559 179.2932 4.2063 50.3142 -29.8344 -17.6484 3.9928 13.9422 -9.5840 0.7981 -6198.1815 -6523.0661 -1059.0188 82.7169 84.9668 -56.9248 13.1420 -16.7305 6.9048 -2025.9389 -1286.4751 -1064.1028 19.2462 41.9327 -20.4778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE APULGAR 2024-10-22T00:00:00.000 0 Wavefunction Fenpropathrin CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9346395 RMSD=6.460e-09 Dipole=1.0614959,-1.5235742,0.2698775 Quadrupole=10.9897235,-14.0141807,3.0244572,3.5831036,2.0303319,0.4034105 PG=C01 [X(C22H23N1O3)] 0 -0.0357109923 2.2227783991 0.2434530881 0 1.028735953 1.2515748365 -1.5038061335 0 -2.3353689802 -2.3708767656 0.4353612483 0 -2.1151250932 4.789144425 -0.3194495191 0 2.9153836392 0.165302117 0.7853482781 0 3.6251007099 1.3878301457 0.260589781 0 2.1359116775 1.4950868452 0.6298190773 0 2.6060044843 -1.001055292 -0.1381964421 0 3.135444914 -0.3058867912 2.2154130624 0 4.5783223395 2.1606626934 1.1621802805 0 4.0650259011 1.4555661876 -1.1936963384 0 1.0508040285 1.6262040767 -0.353740603 0 -1.2340343971 2.3353263724 -0.5544494521 0 -2.2506082028 1.2772008341 -0.1458726485 0 -1.7203972419 3.7109001377 -0.4105824788 0 -1.8030581885 -0.0451375267 -0.0639201711 0 -3.5847744092 1.5846630512 0.1077638149 0 -2.7001778209 -1.0537911424 0.2718371411 0 -4.4733118107 0.5599417557 0.4420283563 0 -4.0415369233 -0.7564567481 0.5243017225 0 -1.1835256877 -2.8798991492 -0.1398156402 0 -0.8887853013 -2.7023414336 -1.4911852145 0 -0.3673196313 -3.6630216746 0.6720833154 0 0.2445240427 -3.3112081916 -2.0246407305 0 0.7562597406 -4.2782457441 0.1233521617 0 1.0682657694 -4.1017538752 -1.2236077257 0 1.9175526286 2.0067425343 1.559010267 0 3.4671916478 -1.6758454056 -0.1739518759 0 1.7592219283 -1.5748044038 0.2472155995 0 2.3634436021 -0.7028631592 -1.153993587 0 3.2611161982 0.5103393884 2.926131492 0 2.28045647 -0.9034490252 2.5448915484 0 4.0260324525 -0.9408217597 2.2695626811 0 5.5700349301 1.6968783687 1.1482728493 0 4.6850353424 3.1867271893 0.7984585378 0 4.2464246204 2.2124915033 2.1988253346 0 3.3662020281 0.9881658453 -1.8807182985 0 4.1777489387 2.4997926145 -1.5000987915 0 5.0408293837 0.9705486083 -1.2998192134 0 -0.9566203113 2.1831692027 -1.6028917152 0 -0.7688228905 -0.2874722981 -0.2622010445 0 -3.9335005588 2.6083510346 0.0525563031 0 -5.5117437941 0.7959169242 0.6431282607 0 -4.7157028492 -1.5619469488 0.7875024618 0 -1.5370684269 -2.0943131314 -2.1096099731 0 -0.6297260974 -3.7851531257 1.7157666081 0 0.4795579832 -3.1694321138 -3.0732204477 0 1.3915378011 -4.8897536177 0.7538910954 0 1.9475347779 -4.5733378087 -1.6461060649 Gaussian 16 22-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0357,2.2228,.2435;1.0287,1.2516,-1.5038;-2.3354,-2.3709,.4354;-2.1151,4.7891,-.3195;2.9154,.1653,.7853;3.6251,1.3878,.2606;2.1359,1.4951,.6298;2.606,-1.0011,-.1382;3.1354,-.3059,2.2154;4.5783,2.1607,1.1622;4.065,1.4556,-1.1937;1.0508,1.6262,-.3537;-1.234,2.3353,-.5544;-2.2506,1.2772,-.1459;-1.7204,3.7109,-.4106;-1.8031,-.0451,-.0639;-3.5848,1.5847,.1078;-2.7002,-1.0538,.2718;-4.4733,.5599,.442;-4.0415,-.7565,.5243;-1.1835,-2.8799,-.1398;-.8888,-2.7023,-1.4912;-.3673,-3.663,.6721;.2445,-3.3112,-2.0246;.7563,-4.2782,.1234;1.0683,-4.1018,-1.2236;1.9176,2.0067,1.559;3.4672,-1.6758,-.174;1.7592,-1.5748,.2472;2.3634,-.7029,-1.154;3.2611,.5103,2.9261;2.2805,-.9034,2.5449;4.026,-.9408,2.2696;5.57,1.6969,1.1483;4.685,3.1867,.7985;4.2464,2.2125,2.1988;3.3662,.9882,-1.8807;4.1777,2.4998,-1.5001;5.0408,.9705,-1.2998;-.9566,2.1832,-1.6029;-.7688,-.2875,-.2622;-3.9335,2.6084,.0526;-5.5117,.7959,.6431;-4.7157,-1.5619,.7875;-1.5371,-2.0943,-2.1096;-.6297,-3.7852,1.7158;.4796,-3.1694,-3.0732;1.3915,-4.8898,.7539;1.9475,-4.5733,-1.6461; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 Fenpropathrin CONF16 gas 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 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 93 93 2310.6245952031 49 49 49 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 -0.0561285772 0.000000 2.264773 0.000000 5.140712 5.310342 0.000000 3.350680 4.878623 7.203065 0.000000 3.638106 3.159059 5.841669 6.921453 0.000000 3.754860 3.142096 7.048803 6.697431 1.507861 0.000000 2.322662 2.416090 5.914037 5.461066 1.549223 1.538024 0.000000 4.185382 3.070343 5.159705 7.473174 1.519553 2.627615 2.653594 0.000000 4.509878 4.549341 6.112493 7.742955 1.521687 2.632446 2.599362 2.510586 0.000000 4.705021 4.531389 8.298328 7.342097 2.624658 1.522750 2.586845 3.946831 3.045498 0.000000 4.412489 3.058895 7.632860 7.076109 2.627371 1.520878 2.654854 3.045950 3.948274 2.512128 0.000000 1.375884 1.209746 5.297689 4.475318 2.628386 2.657297 1.470388 3.060653 3.831351 3.876474 3.133716 0.000000 1.444055 2.682522 4.933661 2.617779 4.870496 5.017293 3.669473 5.103980 5.808657 6.063070 5.409497 2.400755 0.000000 2.439562 3.549470 3.695063 3.518840 5.365721 5.890790 4.459902 5.364438 6.090271 7.008980 6.404450 3.326310 1.523150 0.000000 2.341033 3.847227 6.171047 1.151836 5.957515 5.866982 4.567645 6.402692 6.827125 6.674630 6.258668 3.468248 1.466100 2.504813 0.000000 2.891615 3.431296 2.437560 4.851079 4.798879 5.623488 4.285913 4.512109 5.445380 6.862281 6.161405 3.319926 2.496200 1.398426 3.772907 0.000000 3.608525 4.898222 4.161085 3.551208 6.687732 7.214180 5.745156 6.713582 7.292305 8.251043 7.760793 4.658680 2.554995 1.392431 2.874973 2.420793 0.000000 4.223280 4.729949 1.376423 5.901847 5.769264 6.780176 5.478384 5.322263 6.196075 8.006372 7.362924 4.652267 3.783972 2.410419 4.912021 1.391021 2.787628 0.000000 4.743075 5.876832 3.627746 4.901739 7.407188 8.142641 6.677694 7.272557 7.860517 9.220250 8.739620 5.682079 3.825948 2.408423 4.270131 2.784306 1.396884 2.403560 0.000000 5.000136 5.818340 2.350590 5.930992 7.022573 7.965227 6.575823 6.684949 7.387282 9.122415 8.576767 5.690340 4.313339 2.791473 5.120447 2.421315 2.421359 1.396922 1.387841 0.000000 5.244206 4.880948 1.384440 7.727508 5.189435 6.441795 5.545404 4.229728 5.552130 7.765394 6.888702 5.034179 5.231926 4.291874 6.618171 2.902663 5.075392 2.409224 4.795179 3.621918 0.000000 5.290889 4.394372 2.431883 7.681096 5.279932 6.338248 5.591588 4.115642 5.972964 7.783214 6.474329 4.877714 5.135637 4.416015 6.556596 3.151779 5.310688 3.017799 5.218107 4.217641 1.394489 0.000000 5.910696 5.553082 2.366198 8.687754 5.044307 6.451345 5.733588 4.072257 5.091324 7.656035 7.023301 5.571292 6.183507 5.349918 7.574807 3.961330 6.181316 3.522855 5.894533 4.687199 1.392355 2.423750 0.000000 5.987302 4.658889 3.686690 8.607632 5.207269 6.223467 5.807235 3.804217 5.947053 7.673266 6.165131 5.274470 6.019215 5.550581 7.468340 4.324839 6.571167 4.363601 6.582419 5.603051 2.403730 1.392725 2.787552 0.000000 6.550188 5.770685 3.646035 9.521475 4.984493 6.352440 5.957459 3.772259 5.081031 7.559555 6.749752 5.931012 6.939742 6.322715 8.381251 4.950190 7.295102 4.729283 7.131482 5.965116 2.405701 2.792200 1.393570 2.410583 0.000000 6.585647 5.360802 4.163273 9.486809 5.065127 6.235044 5.991635 3.627270 5.523468 7.565074 6.313895 5.793658 6.869087 6.411676 8.335179 5.103480 7.467173 5.072238 7.430668 6.352660 2.781744 2.420744 2.418064 1.394692 1.393843 0.000000 2.364868 3.277364 6.205923 5.247176 2.232739 2.232637 1.082991 3.521551 2.694880 2.694598 3.534520 2.134169 3.808829 4.562063 4.474162 4.548303 5.706126 5.687452 6.647107 6.649559 6.031746 6.273332 6.176853 6.627381 6.550633 6.765943 0.000000 5.257739 4.035389 5.875716 8.542805 2.148156 3.098366 3.531737 1.094652 2.774150 4.211728 3.347092 4.095703 6.191591 6.435410 7.482252 5.517866 7.774349 6.214670 8.272229 7.596962 4.804173 4.665119 4.400923 4.060178 3.769619 3.569545 4.354996 0.000000 4.200409 3.404131 4.175501 7.472049 2.157375 3.501269 3.116490 1.093056 2.716237 4.768459 4.071376 3.333086 4.989125 4.936313 6.362320 3.889283 6.209668 4.489800 6.590870 5.864748 3.242349 3.362338 3.010539 3.235852 2.886151 3.004366 3.817506 1.762031 0.000000 4.033383 2.392413 5.233274 7.135558 2.195312 2.822025 2.839849 1.086093 3.479436 4.297689 2.748777 2.790696 4.746778 5.121175 6.059020 4.356673 6.496623 5.272230 7.133245 6.621429 4.283577 3.832572 4.422009 3.471500 4.122865 3.637965 3.860204 1.767890 1.757485 0.000000 4.582388 5.015705 6.769490 7.599075 2.195799 2.829768 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8.248408 8.012956 7.969277 7.741124 7.714654 3.688543 4.188734 5.102755 4.619677 3.146389 4.419680 3.255564 0.000000 4.850018 4.734318 8.961299 7.075284 3.501549 2.156106 3.064004 4.768355 4.075211 1.093842 2.711090 4.119518 6.131120 7.255426 6.539580 7.299589 8.451830 8.532333 9.534273 9.580027 8.492604 8.425620 8.512422 8.361291 8.462675 8.384016 3.103186 5.106206 5.615731 4.932623 3.703726 5.055845 4.431150 1.767836 0.000000 4.707470 4.998636 8.212008 7.310962 2.821449 2.196103 2.725934 4.298783 2.752595 1.089713 3.480667 4.131745 6.134415 6.970209 6.682604 6.842013 8.129845 7.914365 9.047158 8.961528 7.802951 8.008879 7.624909 8.022726 7.656273 7.853880 2.423910 4.621303 4.933413 4.825589 2.096933 3.700524 3.161797 1.766766 1.761403 0.000000 4.196354 2.382267 7.011084 6.850543 2.826350 2.193618 2.841370 2.751597 4.301873 3.478968 1.085733 2.846019 4.973531 5.885727 5.953828 5.575816 7.254374 6.753077 8.187582 7.981380 6.220345 5.645927 6.487644 5.315092 6.209927 5.623130 3.868826 3.165471 3.698554 2.096004 4.831684 4.933870 4.623981 3.812341 3.708232 4.349304 0.000000 4.568365 3.387380 8.360032 6.799656 3.502382 2.154508 3.116903 4.071989 4.771086 2.713521 1.094074 3.443120 5.496244 6.682248 6.118983 6.656526 7.979941 7.941888 9.076108 9.069621 7.715875 7.261684 7.959667 7.036557 7.764276 7.302448 3.835327 4.438413 5.050220 3.697093 4.938588 5.616380 5.105996 3.097903 2.452057 3.710700 1.757411 0.000000 5.451700 4.027093 8.281562 8.170097 3.084455 2.147857 3.526640 3.341401 4.197218 2.773396 1.094850 4.152740 6.464682 7.388551 7.349453 7.028361 8.761248 8.154217 9.680987 9.423340 7.410408 6.977612 7.389618 6.470190 6.923351 6.443238 4.359067 3.278310 4.431827 3.160691 4.608452 5.090513 4.174163 2.607828 3.072590 3.796579 1.772606 1.767373 0.000000 2.063645 2.195296 5.176365 3.127373 4.976735 5.009720 3.875849 4.997691 6.125345 6.187222 5.090558 2.429062 1.095145 2.148974 2.083007 2.837295 3.192451 4.127047 4.379918 4.762674 5.275106 4.887258 6.300852 5.639929 6.903894 6.613946 4.276637 6.041852 4.992100 4.421936 6.410906 6.099999 7.041452 7.099480 6.213042 6.444035 4.493552 5.145150 6.126312 0.000000 2.663550 2.672352 2.698376 5.252413 3.856908 4.731439 3.522882 3.451672 4.624091 6.050966 5.222256 2.642268 2.679721 2.158106 4.112723 1.080594 3.401668 2.145361 3.864879 3.398410 2.628238 2.712266 3.525397 3.643631 4.289615 4.341422 3.974525 4.458608 2.882315 3.283129 5.200229 4.190143 5.461440 6.790302 6.552834 6.120390 4.620095 5.811180 6.034180 2.817231 0.000000 3.921463 5.374653 5.243403 2.863693 7.308398 7.659334 6.197609 7.471902 7.946114 8.595512 8.176704 5.096369 2.780309 2.154869 2.515539 3.404901 1.082864 3.870459 2.153849 3.399433 6.141682 6.313231 7.240965 7.537362 8.332111 8.465918 6.071751 8.554291 7.067091 7.216052 8.026307 7.560274 8.992548 9.609816 8.670066 8.466071 7.723225 8.259231 9.222251 3.432653 4.301168 0.000000 5.672972 6.898900 4.490112 5.330051 8.451886 9.163985 7.679561 8.350893 8.857761 10.195165 9.773617 6.689556 4.701358 3.389567 4.897116 3.868028 2.149871 3.385880 1.083728 2.141376 5.732198 6.177771 6.807942 7.557783 8.081161 8.412396 7.582835 9.348717 7.657938 8.215508 9.069550 8.198959 9.830093 11.129812 10.474464 9.982421 9.231722 10.068907 10.731372 5.264810 4.948601 2.474782 0.000000 6.043381 6.794452 2.538574 6.951598 7.824121 8.862721 7.504328 7.401278 8.078189 10.018838 9.493773 6.687252 5.395516 3.874099 6.181438 3.392511 3.412067 2.141606 2.163450 1.082861 3.882421 4.597631 4.830763 5.964220 6.145059 6.629440 7.571714 8.239971 6.497440 7.390653 8.514561 7.243499 8.888208 10.795670 10.532042 9.826390 8.884800 10.041132 10.293705 5.819844 4.278320 4.306202 2.492799 0.000000 5.140842 4.259732 2.681539 7.135882 5.771566 6.662669 5.820571 4.716645 6.613371 8.136795 6.695073 4.860289 4.704472 3.966423 6.051513 2.907700 4.758646 2.847244 4.709294 3.872946 2.149937 1.082783 3.401026 2.159195 3.874924 3.406257 6.497064 5.381868 4.085345 4.250098 7.427347 6.136452 7.173269 8.688950 8.663765 8.399998 5.796217 7.357748 7.301909 4.346325 2.695885 5.703762 5.632854 4.333635 0.000000 6.214161 6.203610 2.559069 8.936839 5.388838 6.854258 6.058793 4.653851 5.150869 7.923569 7.613856 6.032398 6.555863 5.632086 7.867766 4.304847 6.336632 3.719145 5.939311 4.715193 2.137607 3.394721 1.083073 3.870347 2.167921 3.409301 6.329238 4.980457 3.570624 5.166730 5.920717 4.178616 5.483885 8.295285 8.814491 7.744800 7.189348 8.541320 7.991599 6.836755 4.020631 7.386345 6.780181 4.743367 4.279686 0.000000 6.351516 4.723342 4.568550 8.812183 5.651748 6.463542 6.181727 4.223505 6.574441 7.946597 6.146446 5.542564 6.291500 5.982952 7.698598 4.901779 7.017042 5.077014 7.127140 6.261383 3.384456 2.143215 3.871451 1.083910 3.394718 2.153339 7.093530 4.422953 3.899445 3.649167 7.567695 6.319897 6.788926 8.210660 8.548491 8.423114 5.200038 6.949204 6.410116 5.733656 4.214971 7.913807 8.088939 6.669327 2.480163 4.954192 0.000000 7.272255 6.553223 4.509549 10.350353 5.279838 6.681333 6.429283 4.170459 5.117528 7.747946 7.155677 6.618206 7.797895 7.218458 9.220162 5.860424 8.191412 5.629309 8.012047 6.830458 3.386618 3.876211 2.145960 3.395245 1.084020 2.153126 6.963230 3.936805 3.373544 4.702624 6.113506 4.459651 4.983160 7.810192 8.722308 7.789743 6.737240 8.212724 7.202652 7.816298 5.184650 9.223312 8.943960 6.955129 4.958917 2.496168 4.293949 0.000000 7.327407 5.898648 5.246580 10.291807 5.413262 6.479602 6.483911 3.933011 5.876529 7.755919 6.405945 6.395987 7.683992 7.355536 9.143787 6.088913 8.461884 6.137340 8.481635 7.426185 3.865254 3.401373 3.400181 2.153255 2.153415 1.083518 7.319230 3.587765 3.551244 3.923739 6.962372 5.580626 5.731299 7.761873 8.584196 8.131167 5.744387 7.417840 6.357913 7.354344 5.259509 9.436561 9.471554 7.706469 4.301495 4.308793 2.482451 2.483795 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3969,-2.2147,-.1842;1.1192,-.9553,1.554;-2.8781,1.7135,-.7038;-1.0676,-5.1669,.4217;2.824,.4445,-.7073;3.766,-.5595,-.0923;2.362,-1.0219,-.5169;2.2089,1.544,.1423;3.0045,.8963,-2.1491;4.9161,-1.127,-.9133;4.1337,-.4659,1.3805;1.286,-1.3603,.4264;-.7837,-2.5686,.5682;-1.9925,-1.7906,.0647;-.9349,-4.0239,.4743;-1.8553,-.405,-.0656;-3.2062,-2.4073,-.2279;-2.9404,.3554,-.4889;-4.2867,-1.6292,-.6502;-4.1634,-.2531,-.7812;-1.9045,2.4969,-.1081;-1.6475,2.4461,1.2616;-1.2478,3.4141,-.9242;-.7125,3.3207,1.8099;-.3245,4.2932,-.3614;-.0507,4.2473,1.0045;2.3148,-1.6067,-1.4271;2.8901,2.4,.1793;1.2746,1.8912,-.3064;1.9885,1.2386,1.161;3.3501,.1034,-2.8117;2.0539,1.267,-2.5435;3.7281,1.7168,-2.1985;5.7735,-.4469,-.882;5.2353,-2.0855,-.4939;4.659,-1.2953,-1.9589;3.3119,-.1452,2.0134;4.466,-1.4429,1.7439;4.9661,.2349,1.5021;-.6032,-2.3149,1.6181;-.9155,.077,.1627;-3.3142,-3.4807,-.1353;-5.2319,-2.1061,-.8818;-4.9892,.3641,-1.1126;-2.1709,1.7302,1.8827;-1.4766,3.4307,-1.9827;-.506,3.2789,2.8731;.1862,5.0091,-.9954;.6744,4.9254,1.4385; 0.2174734 0.1925537 0.1170506 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= 710 RedAO= T EigKep= 1.21D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 6.94D-07 NBFU= 707 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.93463951261 -1132.93463951 1 1.128080202194e+03 -7.257433097588e+03 2.685849789255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5974 269.68 0.0263 0.000 91 95 0.13781 93 94 0.67656 -1132.76568676 2 Singlet-A 4.9885 248.54 0.0394 0.000 90 95 -0.17194 91 94 -0.10525 91 98 0.11956 92 94 0.10015 93 95 0.29082 93 96 0.56956 3 Singlet-A 5.0543 245.30 0.1548 0.000 93 95 0.61419 93 96 -0.28760 4 Singlet-A 5.2975 234.04 0.0006 0.000 93 97 0.69685 5 Singlet-A 5.4065 229.32 0.0118 0.000 90 94 0.12509 90 95 -0.15342 91 94 -0.15093 92 94 0.58789 93 96 -0.18604 93 98 -0.13242 6 Singlet-A 5.5332 224.07 0.0010 0.000 90 94 0.12816 90 95 -0.16910 91 94 -0.25678 92 95 -0.13047 93 98 0.58319 7 Singlet-A 5.6196 220.63 0.0548 0.000 90 94 0.18247 90 96 0.18737 91 94 0.27542 91 95 0.30078 91 96 -0.13822 92 94 0.12094 92 96 0.37467 93 95 0.10194 93 96 0.10404 8 Singlet-A 5.6677 218.76 0.0135 0.000 87 97 -0.13165 91 94 -0.25184 93 98 -0.15536 93 99 0.54492 93 100 -0.10833 93 101 -0.15904 9 Singlet-A 5.7013 217.47 0.0220 0.000 87 94 0.14007 87 97 0.28465 89 94 0.10157 89 97 0.12115 90 95 -0.10385 91 94 0.23512 91 97 0.11729 92 94 0.10712 92 95 -0.22970 92 96 -0.16836 92 97 0.12478 93 99 0.33713 93 101 -0.10508 10 Singlet-A 5.7463 215.76 0.0210 0.000 87 97 -0.18400 90 94 0.46584 90 95 -0.11395 91 94 0.32117 91 95 -0.16111 91 96 0.11149 92 96 -0.18878 PT26859.800S 2024-10-22T20:10:47.000 -19.18767 -19.17852 -19.12883 -14.32775 -10.32062 -10.29046 -10.25605 -10.25172 -10.22246 -10.21272 -10.20910 -10.20790 -10.19817 -10.19364 -10.19257 -10.19244 -10.19204 -10.19089 -10.18947 -10.18889 -10.18852 -10.18689 -10.17417 -10.17345 -10.16491 -10.16387 -1.12707 -1.09792 -1.04343 -0.92651 -0.89747 -0.88609 -0.87152 -0.81861 -0.78054 -0.76833 -0.76746 -0.76182 -0.74438 -0.72505 -0.71292 -0.68604 -0.66381 -0.65287 -0.63489 -0.62350 -0.60709 -0.58244 -0.57227 -0.53739 -0.53026 -0.52483 -0.52256 -0.50504 -0.49773 -0.48950 -0.48591 -0.48234 -0.47683 -0.46712 -0.46113 -0.45703 -0.44444 -0.44322 -0.42782 -0.42221 -0.42160 -0.41563 -0.40650 -0.40528 -0.39977 -0.39488 -0.39121 -0.39073 -0.38574 -0.38356 -0.38064 -0.37933 -0.37776 -0.37229 -0.36296 -0.35778 -0.35027 -0.34534 -0.34032 -0.32688 -0.30041 -0.29185 -0.28643 -0.27629 -0.27128 -0.26977 -0.23979 -0.04469 -0.03161 -0.02846 -0.02349 -0.01461 -0.00987 0.00187 0.00336 0.00620 0.01018 0.01730 0.01969 0.02247 0.02547 0.02622 0.02929 0.03642 0.04050 0.04314 0.04600 0.04633 0.05031 0.05485 0.05791 0.06136 0.06367 0.07015 0.07519 0.07764 0.07995 0.08160 0.08672 0.08724 0.09011 0.09250 0.09623 0.10080 0.10338 0.10578 0.10777 0.11107 0.11447 0.11907 0.12099 0.12363 0.12438 0.12747 0.13056 0.13132 0.13418 0.13841 0.14170 0.14211 0.14483 0.14904 0.15117 0.15263 0.15511 0.15794 0.16051 0.16179 0.16216 0.16737 0.17084 0.17188 0.17631 0.17817 0.18154 0.18289 0.18381 0.18672 0.19129 0.19457 0.19505 0.19616 0.19997 0.20216 0.20380 0.20724 0.20813 0.21039 0.21167 0.21489 0.21766 0.21842 0.22275 0.22650 0.22804 0.23010 0.23284 0.23567 0.23688 0.23886 0.24116 0.24144 0.24401 0.24544 0.24707 0.24850 0.25433 0.25544 0.25979 0.26252 0.26486 0.26671 0.26839 0.27125 0.27373 0.27718 0.27781 0.28002 0.28165 0.28467 0.29043 0.29163 0.29493 0.29667 0.29904 0.30446 0.30607 0.30800 0.31032 0.31588 0.31847 0.32283 0.32486 0.32704 0.32951 0.33224 0.33731 0.34028 0.34742 0.34787 0.35301 0.35610 0.36119 0.36548 0.36847 0.37545 0.38202 0.38613 0.39100 0.39206 0.39543 0.40092 0.40699 0.41032 0.41259 0.41901 0.42565 0.43042 0.44089 0.44527 0.45441 0.46222 0.46914 0.47886 0.48306 0.48990 0.50384 0.50855 0.51865 0.52282 0.52809 0.52958 0.53131 0.54179 0.55057 0.55177 0.55631 0.56272 0.56387 0.56552 0.57032 0.57053 0.58098 0.58192 0.58709 0.59361 0.60058 0.60279 0.61082 0.61417 0.61560 0.62070 0.62732 0.62859 0.63614 0.63738 0.64204 0.65058 0.65178 0.65503 0.65663 0.66090 0.66463 0.66676 0.67042 0.67377 0.67743 0.68181 0.68681 0.68965 0.69060 0.69430 0.69768 0.70043 0.70443 0.70842 0.71127 0.71658 0.72019 0.72292 0.72698 0.73457 0.73865 0.74071 0.74212 0.75011 0.75485 0.75962 0.76167 0.76762 0.77350 0.77920 0.78102 0.78576 0.78642 0.79575 0.80066 0.81142 0.81353 0.82111 0.82848 0.82914 0.83519 0.84198 0.84465 0.85322 0.85490 0.86400 0.86992 0.87736 0.87879 0.89072 0.89314 0.90291 0.90990 0.92384 0.93051 0.93703 0.94037 0.94427 0.95083 0.95529 0.96640 0.97598 0.98330 0.98816 1.00323 1.00789 1.01780 1.01823 1.02830 1.03285 1.04055 1.04435 1.04827 1.05649 1.05948 1.06939 1.07806 1.08400 1.08904 1.10129 1.10298 1.11176 1.11798 1.12228 1.13194 1.14223 1.15333 1.15744 1.16810 1.17701 1.17828 1.18923 1.21053 1.22998 1.25393 1.26030 1.28980 1.29133 1.30182 1.30654 1.31941 1.32416 1.32959 1.34195 1.34889 1.35757 1.36978 1.38193 1.38470 1.40018 1.41459 1.43725 1.44320 1.45396 1.46503 1.46894 1.47209 1.47898 1.48325 1.49117 1.49455 1.49998 1.50684 1.51010 1.51474 1.52303 1.52619 1.53711 1.53903 1.54509 1.55307 1.55586 1.55872 1.56411 1.56901 1.57360 1.57822 1.58665 1.59254 1.60124 1.60182 1.61179 1.61536 1.62971 1.63840 1.64577 1.64825 1.65242 1.65613 1.65841 1.66433 1.66964 1.68054 1.68284 1.69306 1.69902 1.70651 1.71423 1.72007 1.72221 1.72505 1.73556 1.73677 1.73970 1.74736 1.75606 1.76295 1.77229 1.77946 1.78240 1.78868 1.80533 1.81175 1.81963 1.82857 1.83120 1.84901 1.85594 1.86632 1.87658 1.88572 1.89442 1.90321 1.90730 1.90953 1.91213 1.92370 1.92709 1.93491 1.93717 1.94765 1.95415 1.95926 1.96089 1.96857 1.97270 1.97961 1.98907 1.99430 2.00323 2.01162 2.02234 2.02601 2.03039 2.04149 2.04246 2.05895 2.06453 2.06686 2.08100 2.08669 2.09288 2.09867 2.10776 2.11222 2.13815 2.14843 2.15638 2.16630 2.17133 2.17502 2.19324 2.20204 2.22396 2.23577 2.24746 2.26996 2.27871 2.28867 2.33152 2.34256 2.34639 2.35680 2.39979 2.40336 2.40397 2.40891 2.41668 2.42238 2.42800 2.45177 2.45944 2.47385 2.47995 2.48300 2.49261 2.49759 2.50242 2.51322 2.51958 2.53177 2.54302 2.55343 2.55482 2.58213 2.60057 2.60821 2.61048 2.61956 2.62449 2.62728 2.63810 2.64408 2.65722 2.66387 2.66783 2.67856 2.68236 2.69843 2.70660 2.71225 2.71435 2.71966 2.72485 2.73747 2.74302 2.75069 2.75752 2.76072 2.76435 2.76745 2.78474 2.78657 2.78935 2.79674 2.80713 2.80948 2.81620 2.82297 2.83284 2.83793 2.84321 2.85420 2.85869 2.86418 2.87340 2.88634 2.89185 2.89939 2.90574 2.90965 2.92232 2.93091 2.93691 2.94236 2.94436 2.96148 2.97195 2.98554 2.99725 3.01808 3.04740 3.05722 3.06978 3.07582 3.08126 3.09361 3.10230 3.11673 3.12844 3.13709 3.13962 3.15609 3.16380 3.17494 3.18034 3.19625 3.21522 3.23866 3.24574 3.28213 3.31426 3.32786 3.34119 3.36606 3.38011 3.38155 3.39516 3.41997 3.45621 3.50493 3.51857 3.53097 3.54996 3.58704 3.60850 3.61592 3.64350 3.66788 3.67722 3.70572 3.71244 3.72183 3.77558 3.78586 3.79968 3.82364 3.83985 3.85592 3.85976 3.87676 3.88316 3.98077 3.99789 4.02067 4.02698 4.03147 4.03443 4.06668 4.10386 4.14038 4.14741 4.15855 4.17901 4.18960 4.25993 4.26588 4.32310 4.33059 4.58109 4.58564 4.61175 4.83119 4.85372 5.12299 5.12726 5.15288 5.31603 5.39982 5.43090 5.65243 5.89896 5.91443 23.58679 23.62579 23.76394 23.78720 23.80519 23.86780 23.93455 23.94333 23.94472 23.95536 23.96749 23.97622 23.98680 23.99466 24.01731 24.06457 24.06857 24.08533 24.09327 24.18087 24.18533 24.36190 35.88837 49.92158 49.97716 50.03417 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 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.254369 -0.177051 0.005250 -0.228378 0.640948 0.132175 0.034551 -1.038860 -0.203071 -0.393034 -0.514392 -0.884707 0.616862 0.655432 -0.571688 0.638217 -0.341570 -0.662312 -0.302120 -0.481249 -0.324058 -0.053161 -0.064133 -0.020716 -0.007751 -0.145749 0.170744 0.147997 0.166729 0.152079 0.133155 0.152413 0.149652 0.149272 0.149755 0.127526 0.154873 0.142304 0.142419 0.247172 0.185098 0.149029 0.135221 0.132883 0.138719 0.130411 0.129874 0.127630 0.121245 -0.00000 1.7739 4.3598 -0.7694 4.7693 -141.9806 -176.6012 -153.6400 3.0848 -2.3174 0.9876 15.4267 -19.1940 3.7673 3.0848 -2.3174 0.9876 0.4559 179.2932 4.2063 50.3142 -29.8344 -17.6484 3.9928 13.9422 -9.5840 0.7981 -6198.1815 -6523.0661 -1059.0188 82.7169 84.9668 -56.9248 13.1420 -16.7305 6.9048 -2025.9389 -1286.4751 -1064.1028 19.2462 41.9327 -20.4778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE APULGAR 2024-10-22T00:00:00.000 0 Electronic spectrum Fenpropathrin CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9346395 RMSD=6.480e-09 PG=C01 [X(C22H23N1O3)] 0 -0.0357109923 2.2227783991 0.2434530881 0 1.028735953 1.2515748365 -1.5038061335 0 -2.3353689802 -2.3708767656 0.4353612483 0 -2.1151250932 4.789144425 -0.3194495191 0 2.9153836392 0.165302117 0.7853482781 0 3.6251007099 1.3878301457 0.260589781 0 2.1359116775 1.4950868452 0.6298190773 0 2.6060044843 -1.001055292 -0.1381964421 0 3.135444914 -0.3058867912 2.2154130624 0 4.5783223395 2.1606626934 1.1621802805 0 4.0650259011 1.4555661876 -1.1936963384 0 1.0508040285 1.6262040767 -0.353740603 0 -1.2340343971 2.3353263724 -0.5544494521 0 -2.2506082028 1.2772008341 -0.1458726485 0 -1.7203972419 3.7109001377 -0.4105824788 0 -1.8030581885 -0.0451375267 -0.0639201711 0 -3.5847744092 1.5846630512 0.1077638149 0 -2.7001778209 -1.0537911424 0.2718371411 0 -4.4733118107 0.5599417557 0.4420283563 0 -4.0415369233 -0.7564567481 0.5243017225 0 -1.1835256877 -2.8798991492 -0.1398156402 0 -0.8887853013 -2.7023414336 -1.4911852145 0 -0.3673196313 -3.6630216746 0.6720833154 0 0.2445240427 -3.3112081916 -2.0246407305 0 0.7562597406 -4.2782457441 0.1233521617 0 1.0682657694 -4.1017538752 -1.2236077257 0 1.9175526286 2.0067425343 1.559010267 0 3.4671916478 -1.6758454056 -0.1739518759 0 1.7592219283 -1.5748044038 0.2472155995 0 2.3634436021 -0.7028631592 -1.153993587 0 3.2611161982 0.5103393884 2.926131492 0 2.28045647 -0.9034490252 2.5448915484 0 4.0260324525 -0.9408217597 2.2695626811 0 5.5700349301 1.6968783687 1.1482728493 0 4.6850353424 3.1867271893 0.7984585378 0 4.2464246204 2.2124915033 2.1988253346 0 3.3662020281 0.9881658453 -1.8807182985 0 4.1777489387 2.4997926145 -1.5000987915 0 5.0408293837 0.9705486083 -1.2998192134 0 -0.9566203113 2.1831692027 -1.6028917152 0 -0.7688228905 -0.2874722981 -0.2622010445 0 -3.9335005588 2.6083510346 0.0525563031 0 -5.5117437941 0.7959169242 0.6431282607 0 -4.7157028492 -1.5619469488 0.7875024618 0 -1.5370684269 -2.0943131314 -2.1096099731 0 -0.6297260974 -3.7851531257 1.7157666081 0 0.4795579832 -3.1694321138 -3.0732204477 0 1.3915378011 -4.8897536177 0.7538910954 0 1.9475347779 -4.5733378087 -1.6461060649 Gaussian 16 22-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0357,2.2228,.2435;1.0287,1.2516,-1.5038;-2.3354,-2.3709,.4354;-2.1151,4.7891,-.3195;2.9154,.1653,.7853;3.6251,1.3878,.2606;2.1359,1.4951,.6298;2.606,-1.0011,-.1382;3.1354,-.3059,2.2154;4.5783,2.1607,1.1622;4.065,1.4556,-1.1937;1.0508,1.6262,-.3537;-1.234,2.3353,-.5544;-2.2506,1.2772,-.1459;-1.7204,3.7109,-.4106;-1.8031,-.0451,-.0639;-3.5848,1.5847,.1078;-2.7002,-1.0538,.2718;-4.4733,.5599,.442;-4.0415,-.7565,.5243;-1.1835,-2.8799,-.1398;-.8888,-2.7023,-1.4912;-.3673,-3.663,.6721;.2445,-3.3112,-2.0246;.7563,-4.2782,.1234;1.0683,-4.1018,-1.2236;1.9176,2.0067,1.559;3.4672,-1.6758,-.174;1.7592,-1.5748,.2472;2.3634,-.7029,-1.154;3.2611,.5103,2.9261;2.2805,-.9034,2.5449;4.026,-.9408,2.2696;5.57,1.6969,1.1483;4.685,3.1867,.7985;4.2464,2.2125,2.1988;3.3662,.9882,-1.8807;4.1777,2.4998,-1.5001;5.0408,.9705,-1.2998;-.9566,2.1832,-1.6029;-.7688,-.2875,-.2622;-3.9335,2.6084,.0526;-5.5117,.7959,.6431;-4.7157,-1.5619,.7875;-1.5371,-2.0943,-2.1096;-.6297,-3.7852,1.7158;.4796,-3.1694,-3.0732;1.3915,-4.8898,.7539;1.9475,-4.5733,-1.6461; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fenpropathrin CONF16 gas 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 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1377 A 1221 A 1221 1761 1377 93 93 2310.6245952031 49 49 49 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 -0.0561285772 0.000000 2.264773 0.000000 5.140712 5.310342 0.000000 3.350680 4.878623 7.203065 0.000000 3.638106 3.159059 5.841669 6.921453 0.000000 3.754860 3.142096 7.048803 6.697431 1.507861 0.000000 2.322662 2.416090 5.914037 5.461066 1.549223 1.538024 0.000000 4.185382 3.070343 5.159705 7.473174 1.519553 2.627615 2.653594 0.000000 4.509878 4.549341 6.112493 7.742955 1.521687 2.632446 2.599362 2.510586 0.000000 4.705021 4.531389 8.298328 7.342097 2.624658 1.522750 2.586845 3.946831 3.045498 0.000000 4.412489 3.058895 7.632860 7.076109 2.627371 1.520878 2.654854 3.045950 3.948274 2.512128 0.000000 1.375884 1.209746 5.297689 4.475318 2.628386 2.657297 1.470388 3.060653 3.831351 3.876474 3.133716 0.000000 1.444055 2.682522 4.933661 2.617779 4.870496 5.017293 3.669473 5.103980 5.808657 6.063070 5.409497 2.400755 0.000000 2.439562 3.549470 3.695063 3.518840 5.365721 5.890790 4.459902 5.364438 6.090271 7.008980 6.404450 3.326310 1.523150 0.000000 2.341033 3.847227 6.171047 1.151836 5.957515 5.866982 4.567645 6.402692 6.827125 6.674630 6.258668 3.468248 1.466100 2.504813 0.000000 2.891615 3.431296 2.437560 4.851079 4.798879 5.623488 4.285913 4.512109 5.445380 6.862281 6.161405 3.319926 2.496200 1.398426 3.772907 0.000000 3.608525 4.898222 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2.694598 3.534520 2.134169 3.808829 4.562063 4.474162 4.548303 5.706126 5.687452 6.647107 6.649559 6.031746 6.273332 6.176853 6.627381 6.550633 6.765943 0.000000 5.257739 4.035389 5.875716 8.542805 2.148156 3.098366 3.531737 1.094652 2.774150 4.211728 3.347092 4.095703 6.191591 6.435410 7.482252 5.517866 7.774349 6.214670 8.272229 7.596962 4.804173 4.665119 4.400923 4.060178 3.769619 3.569545 4.354996 0.000000 4.200409 3.404131 4.175501 7.472049 2.157375 3.501269 3.116490 1.093056 2.716237 4.768459 4.071376 3.333086 4.989125 4.936313 6.362320 3.889283 6.209668 4.489800 6.590870 5.864748 3.242349 3.362338 3.010539 3.235852 2.886151 3.004366 3.817506 1.762031 0.000000 4.033383 2.392413 5.233274 7.135558 2.195312 2.822025 2.839849 1.086093 3.479436 4.297689 2.748777 2.790696 4.746778 5.121175 6.059020 4.356673 6.496623 5.272230 7.133245 6.621429 4.283577 3.832572 4.422009 3.471500 4.122865 3.637965 3.860204 1.767890 1.757485 0.000000 4.582388 5.015705 6.769490 7.599075 2.195799 2.829768 2.740231 3.479022 1.089559 2.751386 4.302639 4.109525 5.970879 6.356445 6.796523 5.907184 7.480881 6.710351 8.123706 7.791168 6.375625 6.859715 5.971869 6.943645 6.087727 6.580299 2.431750 3.798998 3.712156 4.350299 0.000000 4.520459 4.754249 5.282926 7.741525 2.154380 3.503721 3.072681 2.704528 1.093911 4.071960 4.767251 4.038967 5.696247 5.703156 6.784827 4.921147 6.821380 5.476869 7.223360 6.638674 4.807617 5.437833 4.258330 5.551842 4.424509 5.089219 3.094006 3.065460 2.449840 3.705249 1.762338 0.000000 5.532743 5.294214 6.773240 8.789159 2.158690 3.101506 3.492129 2.795963 1.095089 3.339240 4.211693 4.724757 6.810029 7.081678 7.864042 6.342373 8.305169 7.017519 8.822189 8.256246 6.058434 6.434408 5.409608 6.193442 5.141598 5.562564 3.693062 2.612150 3.103265 3.813340 1.766932 1.767551 0.000000 5.702601 5.277804 8.919097 8.412966 3.086197 2.160153 3.478896 4.209433 3.328226 1.094890 2.794298 4.762823 7.042886 7.938098 7.722481 7.672453 9.214434 8.759609 10.132138 9.939341 8.259337 8.248408 8.012956 7.969277 7.741124 7.714654 3.688543 4.188734 5.102755 4.619677 3.146389 4.419680 3.255564 0.000000 4.850018 4.734318 8.961299 7.075284 3.501549 2.156106 3.064004 4.768355 4.075211 1.093842 2.711090 4.119518 6.131120 7.255426 6.539580 7.299589 8.451830 8.532333 9.534273 9.580027 8.492604 8.425620 8.512422 8.361291 8.462675 8.384016 3.103186 5.106206 5.615731 4.932623 3.703726 5.055845 4.431150 1.767836 0.000000 4.707470 4.998636 8.212008 7.310962 2.821449 2.196103 2.725934 4.298783 2.752595 1.089713 3.480667 4.131745 6.134415 6.970209 6.682604 6.842013 8.129845 7.914365 9.047158 8.961528 7.802951 8.008879 7.624909 8.022726 7.656273 7.853880 2.423910 4.621303 4.933413 4.825589 2.096933 3.700524 3.161797 1.766766 1.761403 0.000000 4.196354 2.382267 7.011084 6.850543 2.826350 2.193618 2.841370 2.751597 4.301873 3.478968 1.085733 2.846019 4.973531 5.885727 5.953828 5.575816 7.254374 6.753077 8.187582 7.981380 6.220345 5.645927 6.487644 5.315092 6.209927 5.623130 3.868826 3.165471 3.698554 2.096004 4.831684 4.933870 4.623981 3.812341 3.708232 4.349304 0.000000 4.568365 3.387380 8.360032 6.799656 3.502382 2.154508 3.116903 4.071989 4.771086 2.713521 1.094074 3.443120 5.496244 6.682248 6.118983 6.656526 7.979941 7.941888 9.076108 9.069621 7.715875 7.261684 7.959667 7.036557 7.764276 7.302448 3.835327 4.438413 5.050220 3.697093 4.938588 5.616380 5.105996 3.097903 2.452057 3.710700 1.757411 0.000000 5.451700 4.027093 8.281562 8.170097 3.084455 2.147857 3.526640 3.341401 4.197218 2.773396 1.094850 4.152740 6.464682 7.388551 7.349453 7.028361 8.761248 8.154217 9.680987 9.423340 7.410408 6.977612 7.389618 6.470190 6.923351 6.443238 4.359067 3.278310 4.431827 3.160691 4.608452 5.090513 4.174163 2.607828 3.072590 3.796579 1.772606 1.767373 0.000000 2.063645 2.195296 5.176365 3.127373 4.976735 5.009720 3.875849 4.997691 6.125345 6.187222 5.090558 2.429062 1.095145 2.148974 2.083007 2.837295 3.192451 4.127047 4.379918 4.762674 5.275106 4.887258 6.300852 5.639929 6.903894 6.613946 4.276637 6.041852 4.992100 4.421936 6.410906 6.099999 7.041452 7.099480 6.213042 6.444035 4.493552 5.145150 6.126312 0.000000 2.663550 2.672352 2.698376 5.252413 3.856908 4.731439 3.522882 3.451672 4.624091 6.050966 5.222256 2.642268 2.679721 2.158106 4.112723 1.080594 3.401668 2.145361 3.864879 3.398410 2.628238 2.712266 3.525397 3.643631 4.289615 4.341422 3.974525 4.458608 2.882315 3.283129 5.200229 4.190143 5.461440 6.790302 6.552834 6.120390 4.620095 5.811180 6.034180 2.817231 0.000000 3.921463 5.374653 5.243403 2.863693 7.308398 7.659334 6.197609 7.471902 7.946114 8.595512 8.176704 5.096369 2.780309 2.154869 2.515539 3.404901 1.082864 3.870459 2.153849 3.399433 6.141682 6.313231 7.240965 7.537362 8.332111 8.465918 6.071751 8.554291 7.067091 7.216052 8.026307 7.560274 8.992548 9.609816 8.670066 8.466071 7.723225 8.259231 9.222251 3.432653 4.301168 0.000000 5.672972 6.898900 4.490112 5.330051 8.451886 9.163985 7.679561 8.350893 8.857761 10.195165 9.773617 6.689556 4.701358 3.389567 4.897116 3.868028 2.149871 3.385880 1.083728 2.141376 5.732198 6.177771 6.807942 7.557783 8.081161 8.412396 7.582835 9.348717 7.657938 8.215508 9.069550 8.198959 9.830093 11.129812 10.474464 9.982421 9.231722 10.068907 10.731372 5.264810 4.948601 2.474782 0.000000 6.043381 6.794452 2.538574 6.951598 7.824121 8.862721 7.504328 7.401278 8.078189 10.018838 9.493773 6.687252 5.395516 3.874099 6.181438 3.392511 3.412067 2.141606 2.163450 1.082861 3.882421 4.597631 4.830763 5.964220 6.145059 6.629440 7.571714 8.239971 6.497440 7.390653 8.514561 7.243499 8.888208 10.795670 10.532042 9.826390 8.884800 10.041132 10.293705 5.819844 4.278320 4.306202 2.492799 0.000000 5.140842 4.259732 2.681539 7.135882 5.771566 6.662669 5.820571 4.716645 6.613371 8.136795 6.695073 4.860289 4.704472 3.966423 6.051513 2.907700 4.758646 2.847244 4.709294 3.872946 2.149937 1.082783 3.401026 2.159195 3.874924 3.406257 6.497064 5.381868 4.085345 4.250098 7.427347 6.136452 7.173269 8.688950 8.663765 8.399998 5.796217 7.357748 7.301909 4.346325 2.695885 5.703762 5.632854 4.333635 0.000000 6.214161 6.203610 2.559069 8.936839 5.388838 6.854258 6.058793 4.653851 5.150869 7.923569 7.613856 6.032398 6.555863 5.632086 7.867766 4.304847 6.336632 3.719145 5.939311 4.715193 2.137607 3.394721 1.083073 3.870347 2.167921 3.409301 6.329238 4.980457 3.570624 5.166730 5.920717 4.178616 5.483885 8.295285 8.814491 7.744800 7.189348 8.541320 7.991599 6.836755 4.020631 7.386345 6.780181 4.743367 4.279686 0.000000 6.351516 4.723342 4.568550 8.812183 5.651748 6.463542 6.181727 4.223505 6.574441 7.946597 6.146446 5.542564 6.291500 5.982952 7.698598 4.901779 7.017042 5.077014 7.127140 6.261383 3.384456 2.143215 3.871451 1.083910 3.394718 2.153339 7.093530 4.422953 3.899445 3.649167 7.567695 6.319897 6.788926 8.210660 8.548491 8.423114 5.200038 6.949204 6.410116 5.733656 4.214971 7.913807 8.088939 6.669327 2.480163 4.954192 0.000000 7.272255 6.553223 4.509549 10.350353 5.279838 6.681333 6.429283 4.170459 5.117528 7.747946 7.155677 6.618206 7.797895 7.218458 9.220162 5.860424 8.191412 5.629309 8.012047 6.830458 3.386618 3.876211 2.145960 3.395245 1.084020 2.153126 6.963230 3.936805 3.373544 4.702624 6.113506 4.459651 4.983160 7.810192 8.722308 7.789743 6.737240 8.212724 7.202652 7.816298 5.184650 9.223312 8.943960 6.955129 4.958917 2.496168 4.293949 0.000000 7.327407 5.898648 5.246580 10.291807 5.413262 6.479602 6.483911 3.933011 5.876529 7.755919 6.405945 6.395987 7.683992 7.355536 9.143787 6.088913 8.461884 6.137340 8.481635 7.426185 3.865254 3.401373 3.400181 2.153255 2.153415 1.083518 7.319230 3.587765 3.551244 3.923739 6.962372 5.580626 5.731299 7.761873 8.584196 8.131167 5.744387 7.417840 6.357913 7.354344 5.259509 9.436561 9.471554 7.706469 4.301495 4.308793 2.482451 2.483795 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3969,-2.2147,-.1842;1.1192,-.9553,1.554;-2.8781,1.7135,-.7038;-1.0676,-5.1669,.4217;2.824,.4445,-.7073;3.766,-.5595,-.0923;2.362,-1.0219,-.5169;2.2089,1.544,.1423;3.0045,.8963,-2.1491;4.9161,-1.127,-.9133;4.1337,-.4659,1.3805;1.286,-1.3603,.4264;-.7837,-2.5686,.5682;-1.9925,-1.7906,.0647;-.9349,-4.0239,.4743;-1.8553,-.405,-.0656;-3.2062,-2.4073,-.2279;-2.9404,.3554,-.4889;-4.2867,-1.6292,-.6502;-4.1634,-.2531,-.7812;-1.9045,2.4969,-.1081;-1.6475,2.4461,1.2616;-1.2478,3.4141,-.9242;-.7125,3.3207,1.8099;-.3245,4.2932,-.3614;-.0507,4.2473,1.0045;2.3148,-1.6067,-1.4271;2.8901,2.4,.1793;1.2746,1.8912,-.3064;1.9885,1.2386,1.161;3.3501,.1034,-2.8117;2.0539,1.267,-2.5435;3.7281,1.7168,-2.1985;5.7735,-.4469,-.882;5.2353,-2.0855,-.4939;4.659,-1.2953,-1.9589;3.3119,-.1452,2.0134;4.466,-1.4429,1.7439;4.9661,.2349,1.5021;-.6032,-2.3149,1.6181;-.9155,.077,.1627;-3.3142,-3.4807,-.1353;-5.2319,-2.1061,-.8818;-4.9892,.3641,-1.1126;-2.1709,1.7302,1.8827;-1.4766,3.4307,-1.9827;-.506,3.2789,2.8731;.1862,5.0091,-.9954;.6744,4.9254,1.4385; 0.2174734 0.1925537 0.1170506 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= 1221 RedAO= T EigKep= 1.01D-06 NBF= 1221 NBsUse= 1215 1.00D-06 EigRej= 9.21D-07 NBFU= 1215 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= 1366 1366 1366 1366 1366 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.94083427223 -1133.01322519014 -0.072390917905 -1133.01323592111 -0.000010730968 -1133.01350362639 -0.000267705279 -1133.01356464526 -0.000061018874 -1133.01357427563 -0.000009630371 -1133.01357550330 -0.000001227674 -1133.01357561821 -0.000000114904 -1133.01357563265 -0.000000014441 -1133.01357563398 -0.000000001330 -1133.01357563431 -0.000000000328 -1133.01357563435 -0.000000000047 -1133.01357563 12 1.127743455281e+03 -7.257505698789e+03 2.686180201248e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320804882 LenY= 11318907376 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. PT22885.400S 2024-10-22T20:58:36.000 -19.18720 -19.17844 -19.12699 -14.32509 -10.31753 -10.28808 -10.25404 -10.24973 -10.22039 -10.21113 -10.20817 -10.20700 -10.19686 -10.19204 -10.19094 -10.19090 -10.19020 -10.18912 -10.18779 -10.18718 -10.18673 -10.18520 -10.17298 -10.17225 -10.16365 -10.16253 -1.12310 -1.09502 -1.03959 -0.92220 -0.89596 -0.88381 -0.86942 -0.81614 -0.77838 -0.76684 -0.76650 -0.75984 -0.74267 -0.72360 -0.71224 -0.68544 -0.66188 -0.65099 -0.63324 -0.62168 -0.60532 -0.58056 -0.57036 -0.53579 -0.52875 -0.52426 -0.52144 -0.50345 -0.49625 -0.48801 -0.48455 -0.48155 -0.47542 -0.46590 -0.45981 -0.45632 -0.44332 -0.44177 -0.42705 -0.42156 -0.42084 -0.41499 -0.40606 -0.40483 -0.39931 -0.39442 -0.39032 -0.38976 -0.38475 -0.38253 -0.38012 -0.37825 -0.37681 -0.37097 -0.36214 -0.35640 -0.34914 -0.34443 -0.33972 -0.32610 -0.29949 -0.29173 -0.28618 -0.27594 -0.27092 -0.26937 -0.23943 -0.04474 -0.03161 -0.02858 -0.02247 -0.01461 -0.01078 0.00153 0.00303 0.00561 0.00881 0.01636 0.01977 0.02141 0.02427 0.02513 0.02822 0.03532 0.03937 0.04210 0.04435 0.04518 0.04903 0.05351 0.05655 0.06051 0.06298 0.06899 0.07416 0.07639 0.07846 0.08021 0.08518 0.08583 0.08903 0.09086 0.09508 0.09981 0.10125 0.10457 0.10622 0.10932 0.11310 0.11749 0.11972 0.12172 0.12249 0.12589 0.12873 0.12900 0.13240 0.13602 0.13876 0.13949 0.14211 0.14651 0.14889 0.15081 0.15244 0.15433 0.15748 0.15880 0.15916 0.16316 0.16719 0.16792 0.17232 0.17410 0.17787 0.17960 0.18016 0.18084 0.18681 0.18701 0.18974 0.19176 0.19297 0.19754 0.20015 0.20112 0.20412 0.20435 0.20714 0.20897 0.21102 0.21408 0.21546 0.21912 0.22258 0.22499 0.22624 0.23006 0.23063 0.23264 0.23474 0.23522 0.23865 0.24054 0.24176 0.24518 0.24766 0.25036 0.25332 0.25517 0.25643 0.26019 0.26163 0.26452 0.26597 0.26934 0.27153 0.27348 0.27473 0.27918 0.28026 0.28530 0.28572 0.28652 0.28971 0.29106 0.29408 0.29754 0.30131 0.30363 0.30653 0.31235 0.31415 0.31733 0.32019 0.32159 0.32296 0.32862 0.33349 0.33795 0.33877 0.34172 0.34579 0.34657 0.34959 0.35370 0.35572 0.35888 0.36025 0.36704 0.37039 0.37153 0.37613 0.38284 0.38540 0.38932 0.38961 0.39663 0.39832 0.39976 0.40299 0.40661 0.40924 0.41377 0.41661 0.42222 0.42395 0.43084 0.43278 0.43342 0.43742 0.43906 0.44143 0.44502 0.44567 0.45179 0.45723 0.46098 0.46584 0.46912 0.47423 0.47872 0.48051 0.48347 0.48663 0.49006 0.49345 0.49646 0.50226 0.50816 0.50870 0.51652 0.51725 0.51902 0.52190 0.52444 0.52938 0.53098 0.53303 0.53691 0.54004 0.54353 0.54485 0.54828 0.55051 0.55249 0.55404 0.56027 0.56393 0.56623 0.56868 0.56903 0.57202 0.57421 0.57675 0.57773 0.57898 0.58144 0.58271 0.58697 0.58814 0.59012 0.59221 0.59769 0.60224 0.60560 0.60732 0.60847 0.61195 0.61761 0.61830 0.62225 0.62756 0.63079 0.63728 0.63875 0.64423 0.64614 0.65095 0.65205 0.65582 0.65730 0.65914 0.66326 0.66673 0.67239 0.67319 0.67679 0.68147 0.68669 0.69239 0.69298 0.69854 0.70259 0.70350 0.70693 0.70821 0.71614 0.71726 0.72358 0.72568 0.73075 0.73179 0.73338 0.74376 0.74524 0.75171 0.75508 0.75641 0.76173 0.76517 0.77154 0.77635 0.78138 0.78366 0.78671 0.79042 0.79234 0.79371 0.79959 0.80203 0.80715 0.81028 0.81585 0.81861 0.82415 0.82698 0.83291 0.83600 0.83957 0.84378 0.84570 0.84803 0.85517 0.85790 0.86616 0.86852 0.87609 0.87800 0.88499 0.88751 0.89360 0.89758 0.90131 0.90167 0.90955 0.91351 0.91600 0.92503 0.93116 0.93572 0.94309 0.94604 0.95861 0.96445 0.96541 0.97331 0.98049 0.98512 0.98636 0.99517 1.00306 1.00554 1.01410 1.01450 1.02163 1.02520 1.02726 1.03403 1.03544 1.03944 1.04820 1.05017 1.05827 1.06253 1.06777 1.07506 1.08043 1.08370 1.08601 1.08978 1.09411 1.09988 1.10441 1.11182 1.11554 1.11648 1.12803 1.13045 1.13065 1.13842 1.14226 1.14463 1.14652 1.14989 1.15186 1.15762 1.15994 1.16224 1.16659 1.17325 1.17538 1.17915 1.18334 1.18848 1.19390 1.19493 1.19820 1.20224 1.20887 1.21394 1.21493 1.22006 1.22277 1.22930 1.23354 1.23994 1.24148 1.24608 1.24803 1.25267 1.25772 1.26154 1.26552 1.26931 1.27316 1.28044 1.28172 1.28743 1.29193 1.29341 1.29652 1.30024 1.30659 1.30722 1.31158 1.31621 1.31861 1.32230 1.32329 1.32922 1.33030 1.33486 1.33640 1.33868 1.34097 1.34352 1.34987 1.35456 1.35966 1.36471 1.36764 1.37088 1.37722 1.37955 1.38418 1.38748 1.39038 1.39299 1.39838 1.40149 1.40449 1.40589 1.41467 1.41700 1.41770 1.42478 1.42660 1.42787 1.43882 1.44077 1.44260 1.44666 1.45116 1.45630 1.45686 1.46353 1.47116 1.47538 1.47850 1.48580 1.48713 1.48941 1.49518 1.50350 1.50612 1.50854 1.51638 1.51911 1.52064 1.53520 1.53700 1.53981 1.54586 1.55025 1.55204 1.55941 1.56326 1.56462 1.57088 1.57716 1.57996 1.58280 1.58890 1.59594 1.60078 1.60358 1.60889 1.61167 1.61465 1.62154 1.63078 1.63902 1.64200 1.64877 1.65214 1.65643 1.65913 1.66533 1.67890 1.68493 1.69036 1.69809 1.70387 1.70631 1.71109 1.72854 1.73190 1.74219 1.74676 1.75194 1.75831 1.76899 1.78262 1.78559 1.78637 1.80373 1.81040 1.81794 1.82563 1.83045 1.83741 1.84591 1.84868 1.85711 1.86659 1.87850 1.88342 1.89456 1.89602 1.90240 1.90781 1.91705 1.92407 1.92893 1.94161 1.94511 1.95495 1.96107 1.96977 1.97430 1.97858 1.98323 1.99082 1.99411 2.00049 2.00255 2.00999 2.01913 2.02384 2.02936 2.04077 2.04790 2.05811 2.06531 2.07202 2.07515 2.08639 2.08819 2.09726 2.10600 2.11498 2.12004 2.12793 2.13495 2.14336 2.14770 2.16309 2.16714 2.16858 2.18146 2.18198 2.18823 2.18999 2.20140 2.21257 2.23513 2.24829 2.25500 2.25908 2.27318 2.28779 2.29551 2.31134 2.32807 2.33944 2.34377 2.34995 2.35833 2.36971 2.38343 2.38730 2.40335 2.41118 2.41401 2.42302 2.43126 2.43463 2.44429 2.44520 2.44987 2.46015 2.46631 2.47653 2.47975 2.49054 2.50553 2.51429 2.53040 2.53300 2.53932 2.56261 2.58080 2.60889 2.61937 2.62631 2.63658 2.65111 2.67275 2.67866 2.69726 2.70616 2.71635 2.72330 2.73780 2.76168 2.76942 2.77793 2.78691 2.79412 2.80107 2.80522 2.80855 2.81347 2.81868 2.82147 2.82501 2.82917 2.83366 2.84017 2.84643 2.85559 2.86379 2.86918 2.87056 2.87535 2.87927 2.88206 2.88628 2.89663 2.90789 2.90946 2.91343 2.91760 2.92283 2.92952 2.93199 2.93940 2.94800 2.95010 2.95732 2.96298 2.97300 2.97476 2.97865 2.98990 2.99360 2.99516 2.99750 3.00827 3.01777 3.02514 3.03203 3.04111 3.04503 3.04779 3.05566 3.05863 3.05929 3.06883 3.07387 3.07964 3.08901 3.09414 3.09590 3.10380 3.11152 3.11410 3.12569 3.12896 3.13672 3.14393 3.14570 3.15675 3.16043 3.16980 3.18103 3.18435 3.19581 3.19964 3.20250 3.20572 3.21086 3.22101 3.23141 3.23706 3.23863 3.24103 3.24551 3.25331 3.25847 3.26101 3.26764 3.26865 3.27242 3.27931 3.28572 3.28785 3.29355 3.30482 3.30783 3.31493 3.32020 3.32622 3.32837 3.33514 3.34340 3.36125 3.36486 3.36828 3.37024 3.37711 3.37951 3.38791 3.39775 3.40175 3.40539 3.40960 3.41564 3.42364 3.43563 3.43777 3.44237 3.44932 3.45236 3.46375 3.47865 3.47962 3.49451 3.50001 3.51223 3.51529 3.52440 3.52776 3.54306 3.54672 3.55021 3.56170 3.56915 3.56986 3.57507 3.58581 3.58966 3.59605 3.59678 3.60366 3.61826 3.62925 3.63282 3.64780 3.65961 3.66471 3.67180 3.67540 3.67949 3.68154 3.68797 3.69849 3.69911 3.71714 3.72615 3.72894 3.73849 3.74424 3.75371 3.75660 3.75854 3.76941 3.77087 3.78558 3.79406 3.79545 3.80345 3.80768 3.82247 3.82996 3.83479 3.84565 3.85342 3.87393 3.88104 3.89034 3.91270 3.91728 3.92258 3.92699 3.93621 3.95123 3.95974 3.96830 3.98226 3.98542 3.98692 3.99493 4.00570 4.01111 4.03344 4.05563 4.06213 4.10580 4.12923 4.13675 4.14702 4.16613 4.18141 4.18479 4.19298 4.19619 4.20121 4.21065 4.21928 4.22175 4.23182 4.23402 4.25417 4.26597 4.27383 4.28129 4.29294 4.30001 4.30770 4.31308 4.31897 4.32431 4.32904 4.33309 4.33434 4.34420 4.34666 4.35247 4.35469 4.36449 4.36765 4.37755 4.37960 4.38536 4.38815 4.39851 4.40311 4.40783 4.41251 4.42202 4.42749 4.43310 4.43691 4.44450 4.45771 4.45996 4.46439 4.47078 4.48028 4.48603 4.49480 4.50274 4.50555 4.50912 4.51823 4.52358 4.52768 4.54068 4.55256 4.55882 4.56898 4.57601 4.58110 4.58637 4.58777 4.59922 4.60713 4.60814 4.62216 4.62387 4.63166 4.64312 4.64673 4.65442 4.67540 4.68782 4.70259 4.71240 4.72324 4.72896 4.74273 4.75997 4.76649 4.77530 4.79342 4.79747 4.80025 4.80904 4.82514 4.83182 4.85469 4.87943 4.89483 4.92066 4.92732 4.96408 4.97110 4.98158 5.00169 5.00505 5.05349 5.10425 5.10582 5.13750 5.16335 5.17438 5.20321 5.23599 5.24904 5.25571 5.30148 5.31256 5.34158 5.34384 5.37505 5.39746 5.43989 5.44983 5.46931 5.48477 5.49895 5.52387 5.53303 5.54381 5.56448 5.58346 5.61933 5.62557 5.64197 5.67968 5.69020 5.72524 5.73063 5.76563 5.78017 5.79456 5.80255 5.81532 5.82274 5.82797 5.84578 5.86395 5.88604 5.89249 5.89822 5.91261 5.92724 5.94735 5.95159 5.96314 5.97069 5.97602 5.98300 5.99680 6.01241 6.02519 6.12271 6.16818 6.19282 6.21657 6.26870 6.36895 6.46714 6.51684 6.63065 6.65979 6.68107 6.76864 6.89979 6.92923 7.04058 7.04617 7.08359 7.08661 7.11370 7.11539 7.13084 7.14425 7.16018 7.16501 7.18009 7.19358 7.20804 7.21427 7.22868 7.26688 7.27214 7.27957 7.28655 7.29267 7.29625 7.30888 7.31020 7.31524 7.32445 7.33037 7.33975 7.34614 7.36100 7.36402 7.37684 7.38821 7.42568 7.43341 7.43791 7.44007 7.45106 7.45754 7.46898 7.47420 7.49057 7.49476 7.51988 7.52824 7.53475 7.55408 7.58395 7.60759 7.61446 7.61823 7.62830 7.63066 7.65611 7.66178 7.68080 7.68609 7.69704 7.70832 7.71555 7.76439 7.78780 7.82552 7.85326 7.86603 7.88855 7.90321 7.90840 7.92754 7.93903 7.94443 7.95956 7.96165 7.96886 7.98527 7.98950 8.00751 8.02103 8.02716 8.05944 8.08299 8.10032 8.10943 8.11657 8.15384 8.15699 8.18823 8.20681 8.22349 8.26008 8.27366 8.28828 8.29652 8.30889 8.32904 8.33615 8.39720 8.44953 8.45559 8.46448 8.48514 8.58357 8.59535 8.65209 8.70435 8.72213 8.73909 8.79660 8.89101 9.04796 9.37491 9.39417 10.20839 10.21892 10.89696 10.92097 11.17877 14.42965 14.46439 14.47377 14.48048 14.49124 14.50254 14.61103 14.61617 14.70646 14.81691 14.95811 15.08613 15.09760 15.11301 15.22155 23.96136 24.08539 24.30706 24.36045 24.42916 24.46869 24.55518 24.61533 24.64118 24.72028 24.95880 24.96552 24.97343 24.98023 25.17326 25.25891 25.37459 25.38588 25.40013 25.40886 25.79449 25.80292 37.02788 50.24568 50.29044 50.52102 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 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.514142 -0.682575 -0.845708 -1.054204 0.674171 -0.143676 0.022279 -1.004550 -0.297672 -0.464452 -0.433915 0.325034 0.772635 0.439498 0.530885 -0.715532 -0.219837 0.327365 -0.092047 -0.157284 0.767246 -0.254013 -0.351493 -0.053986 -0.009881 -0.313101 0.130177 0.144001 0.291956 0.176191 0.150460 0.158654 0.151827 0.149130 0.146918 0.146560 0.171731 0.142653 0.139794 0.216188 0.318856 0.153885 0.137479 0.141756 0.146999 0.145126 0.132926 0.130367 0.125320 -0.00000 1.7437 4.3875 -0.8390 4.7952 -141.8241 -176.5719 -153.3483 2.4538 -2.2231 1.0731 15.4240 -19.3238 3.8998 2.4538 -2.2231 1.0731 0.5182 179.2070 4.1379 49.7059 -27.8848 -17.2207 3.4951 13.2098 -10.1397 0.8820 -6201.0066 -6521.2016 -1058.9361 74.7540 83.2379 -67.3358 15.0779 -15.3138 6.0617 -2023.3874 -1284.6977 -1064.4693 17.6335 41.5509 -20.5658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE APULGAR 2024-10-22T00:00:00.000 0 Single Point Fenpropathrin CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1133.0135756 RMSD=4.160e-09 Dipole=1.0512969,-1.5382626,0.2961473 Quadrupole=10.7794253,-13.9015588,3.1221335,4.0254556,1.9570806,0.468331 PG=C01 [X(C22H23N1O3)] 0 -0.0357109923 2.2227783991 0.2434530881 0 1.028735953 1.2515748365 -1.5038061335 0 -2.3353689802 -2.3708767656 0.4353612483 0 -2.1151250932 4.789144425 -0.3194495191 0 2.9153836392 0.165302117 0.7853482781 0 3.6251007099 1.3878301457 0.260589781 0 2.1359116775 1.4950868452 0.6298190773 0 2.6060044843 -1.001055292 -0.1381964421 0 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