Gaussian 16 GINC-BELVIS20 APULGAR Optimization penfluten CONF3 octanol EM64L-G16RevC.01 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 85 85 650 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24FN3O)] C1[X(C18H24FN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 293.21050319999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8738,1.2897,1.6462;-.5191,-1.7888,-1.1439;.1769,-.7404,.7354;-3.8434,.6944,.6361;-4.3224,-.1954,-.2506;2.2367,1.3509,.7267;2.504,2.0352,-.622;1.5721,1.6208,-1.7629;2.5369,-.1314,.6464;3.03,2.0299,1.8425;.1672,2.183,-1.5741;2.1409,2.0708,-3.1038;1.5383,-1.111,.6338;3.8624,-.5584,.5532;1.8675,-2.4614,.5329;4.1931,-1.8977,.4378;3.189,-2.8561,.4272;-.7632,-1.0744,-.1849;-2.1078,-.5277,.0262;-3.3005,-.9285,-.634;-2.5438,.5115,.8171;-3.489,-2.0191,-1.6252;-4.7012,1.6668,1.2718;1.181,1.4891,.9685;3.5435,1.8419,-.9091;2.4297,3.1203,-.4836;1.5062,.5268,-1.7813;2.7157,3.0695,1.9498;2.8741,1.5373,2.8035;4.1029,2.0364,1.6425;-.2565,1.9337,-.6009;.1698,3.2736,-1.6528;-.52,1.7993,-2.3303;3.1146,1.6171,-3.2994;2.2712,3.1559,-3.1348;1.4809,1.7974,-3.9297;4.6591,.1756,.5593;1.084,-3.2067,.5493;-.0856,-.171,1.5227;5.2317,-2.1925,.36;3.4327,-3.9073,.3455;-2.9301,-1.8308,-2.5411;-3.1517,-2.9786,-1.2335;-4.5441,-2.1071,-1.8807;-4.3071,2.6726,1.1435;-5.6733,1.6098,.7925;-4.8162,1.4544,2.3332; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3051853/Gau-18713.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3051853/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization penfluten CONF3 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.3198 1.2205 1.4146 1.3573 1.0064 1.3444 1.3248 1.4442 1.3148 1.5358 1.5146 1.5282 1.0918 1.5303 1.0956 1.0964 1.5249 1.5245 1.0961 1.3989 1.3956 1.0913 1.091 1.0914 1.0903 1.0934 1.0915 1.0919 1.0933 1.092 1.3936 1.3844 1.0833 1.3832 1.0815 1.3881 1.0824 1.0822 1.4668 1.4209 1.3768 1.4858 1.0893 1.0899 1.0892 1.0879 1.0853 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 39 39 21 23 23 20 9 10 24 10 24 24 8 25 26 25 26 26 11 12 27 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 15 15 16 37 37 17 38 38 17 40 40 16 41 41 3 19 19 20 21 21 19 22 22 4 19 19 42 43 44 43 44 44 45 46 47 46 47 47 123.5981 117.0908 119.2752 110.3845 121.6216 127.9869 106.5195 110.7948 110.6664 107.8376 111.7579 109.1022 106.4999 115.3484 108.4585 108.5597 109.5498 108.7157 105.7808 111.6445 110.4019 108.6275 110.1107 108.3373 107.5969 122.9767 119.4217 117.5888 110.2156 111.6108 112.2778 107.6003 107.1907 107.7256 112.5975 110.893 111.3842 107.0565 107.0529 107.5944 111.5698 111.2454 111.4574 107.5262 107.4206 107.4018 120.1966 119.1002 120.701 121.9031 119.3931 118.7 120.5107 119.7087 119.7767 119.717 119.9162 120.3665 119.5716 119.8762 120.5501 122.566 120.972 116.4619 126.6898 130.8687 102.3548 111.0821 120.3452 128.5693 120.1595 130.1788 109.6541 111.6487 111.5454 109.7946 107.1927 108.2885 108.2378 110.8236 107.5961 111.1353 108.7243 109.4884 109.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 44 123.2339 -57.3154 -54.5643 124.8864 4.1267 -175.7684 -178.1206 1.9843 -0.7088 -179.8198 179.5599 0.4646 -1.4006 179.5041 -126.8118 -8.0657 111.2029 54.2455 172.9916 -67.7398 0.6831 -179.9294 66.5774 -56.6857 -171.174 -168.8791 67.8577 -46.6306 -52.7591 -176.0222 69.4895 -107.4352 71.2301 128.6439 -52.6908 11.1378 -170.1969 62.1706 -178.3268 -57.2501 -173.8364 -54.3339 66.7429 -54.7772 64.7254 -174.1979 71.7752 -165.3866 -47.6277 -165.541 -42.7028 75.0561 -50.3898 72.4484 -169.7927 -53.655 66.275 -173.9268 -176.6592 -56.7292 63.069 65.9194 -174.1505 -54.3524 60.8118 -59.2627 -179.1032 -175.4588 64.4668 -55.3737 -57.5791 -177.6536 62.5059 -1.7906 178.7675 179.5211 0.0792 -178.0773 1.2009 0.6594 179.9376 179.7635 -0.9625 -0.7886 178.4854 -0.6898 179.5301 -179.9729 0.2471 0.7629 -179.7607 -178.5106 0.9658 -0.0352 -179.508 179.7439 0.2711 13.0762 -162.923 -167.0269 16.9739 -177.308 3.3681 -0.4042 -179.7281 -2.302 176.6742 -179.0186 -0.0424 116.7568 -123.3344 -3.3538 -63.9742 55.9346 175.9151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 673 A 650 A 1020 673 2023.1286632917 47 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= 650 RedAO= T EigKep= 1.37D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 7.71D-07 NBFU= 647 Berny optimization. local minimum Step number 54 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00198 0.00307 0.00387 0.00418 0.00449 0.00481 0.00642 0.00681 0.00830 0.01184 0.01344 0.01582 0.01732 0.01845 0.02059 0.02212 0.02245 0.02271 0.02276 0.02279 0.02314 0.02431 0.02477 0.02711 0.03178 0.03521 0.03726 0.04397 0.04756 0.04896 0.04988 0.05085 0.05393 0.05409 0.05513 0.05531 0.05571 0.05618 0.05672 0.06184 0.07122 0.07409 0.07439 0.07780 0.08177 0.08830 0.12811 0.15316 0.15687 0.15844 0.15931 0.15962 0.15967 0.15993 0.15997 0.15999 0.16002 0.16009 0.16011 0.16031 0.16032 0.16058 0.16105 0.16145 0.16224 0.16663 0.16958 0.17328 0.18058 0.19408 0.20347 0.21272 0.22216 0.22800 0.23263 0.24272 0.24581 0.24977 0.25195 0.25391 0.26328 0.26557 0.27976 0.29082 0.29479 0.29863 0.30124 0.30390 0.32968 0.33715 0.33998 0.34141 0.34189 0.34385 0.34438 0.34449 0.34556 0.34603 0.34632 0.34646 0.34696 0.34730 0.34813 0.34846 0.34900 0.34933 0.35118 0.35271 0.35468 0.35519 0.35705 0.35751 0.35880 0.36537 0.36872 0.39109 0.40227 0.41590 0.42016 0.43479 0.44865 0.45347 0.46924 0.47843 0.48039 0.49806 0.51845 0.53463 0.55131 0.56527 0.60791 0.63023 0.86954 0.95124 -6.07442364e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 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2.65772 2.64970 2.06760 2.06744 2.06682 2.06443 2.07227 2.06797 2.06887 2.07238 2.06911 2.64319 2.62959 2.04825 2.62566 2.04633 2.63640 2.04970 2.04910 2.77852 2.69816 2.61893 2.81787 2.06499 2.06467 2.06349 2.05727 2.06074 2.06165 2.16804 2.03581 2.06218 1.92084 2.11365 2.24855 1.85345 1.92931 1.93116 1.87797 1.96119 1.89968 1.86113 2.01761 1.88294 1.89338 1.90922 1.89651 1.85772 1.95237 1.92664 1.89123 1.92387 1.88834 1.87921 2.14036 2.09427 2.04753 1.91980 1.94238 1.95371 1.88621 1.87516 1.88397 1.96125 1.92796 1.93695 1.87966 1.87359 1.88130 1.94254 1.93542 1.94030 1.88154 1.88194 1.87947 2.09847 2.07247 2.11221 2.12821 2.07873 2.07611 2.10160 2.07726 2.10432 2.09110 2.09247 2.09962 2.08564 2.09298 2.10455 2.13934 2.11522 2.02862 2.21738 2.27470 1.79039 1.94091 2.10256 2.23967 2.10278 2.26122 1.91918 1.93424 1.93758 1.91432 1.86870 1.90396 1.90414 1.90082 1.90691 1.91310 1.91244 1.91345 1.91700 2.14656 -1.00292 -0.79285 2.34086 0.06968 -3.06678 3.00627 -0.13020 -0.00137 -3.12632 3.13730 -0.00064 -0.02260 3.12266 -3.08724 -0.99882 1.10261 0.07443 2.16285 -2.01891 0.00284 -3.12933 1.15650 -0.98646 -2.99225 -2.94269 1.19753 -0.80826 -0.91576 -3.05872 1.21867 -1.78160 1.31012 2.33472 -0.85675 0.27742 -2.91404 1.10061 -3.09268 -0.98272 -3.01673 -0.92684 1.18312 -0.93675 1.15315 -3.02008 1.25310 -2.88098 -0.82706 -2.90110 -0.75200 1.30192 -0.87967 1.26944 -2.95983 -0.97006 1.12947 -3.06812 -3.12073 -1.02120 1.06440 1.11182 -3.07184 -0.98624 1.04939 -1.04511 -3.13551 -3.06819 1.12050 -0.96990 -1.01191 -3.10641 1.08637 -0.05481 3.09485 3.13540 0.00187 -3.08657 0.03721 0.00775 3.13154 3.13813 -0.00178 -0.01141 3.13187 -0.00787 3.13399 -3.13169 0.01017 0.01130 -3.13727 -3.13200 0.00262 -0.00183 -3.13640 3.13949 0.00492 -0.05655 3.13275 3.07999 -0.01390 -3.10747 0.02376 -0.00313 3.12810 -0.03271 3.10479 -3.13530 0.00220 2.09814 -2.11072 -0.00511 -1.03224 1.04208 -3.13550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001626 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.728065e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.334 1.234 1.4256 1.3681 1.0094 1.3673 1.334 1.4541 1.3298 1.5475 1.5242 1.5374 1.0915 1.5397 1.0966 1.0978 1.5347 1.5336 1.0963 1.4064 1.4022 1.0941 1.094 1.0937 1.0925 1.0966 1.0943 1.0948 1.0967 1.0949 1.3987 1.3915 1.0839 1.3894 1.0829 1.3951 1.0847 1.0843 1.4703 1.4278 1.3858 1.4912 1.0927 1.0926 1.092 1.0887 1.0905 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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130.3269 102.5813 111.207 120.4659 128.3245 120.4835 129.554 109.9621 110.8226 111.0154 109.6824 107.0691 109.0892 109.0989 108.9084 109.2572 109.6136 109.5744 109.6338 109.8355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 122.9606 -57.4801 -45.4601 134.0992 3.9913 -175.7051 172.2502 -7.4461 -0.0793 -179.1199 179.7557 -0.0296 -1.2988 178.9159 -176.9024 -57.2459 63.1562 4.2545 123.911 -115.6869 0.1567 -179.301 66.2509 -56.5303 -171.4549 -168.6129 68.6059 -46.3188 -52.4763 -175.2575 69.8179 -102.1036 75.0399 133.7396 -49.117 15.8676 -166.9889 63.0591 -177.1988 -56.3072 -172.8442 -53.102 67.7895 -53.6751 66.0671 -173.0413 71.8019 -165.0619 -47.3814 -166.2165 -43.0804 74.6001 -50.3977 72.7385 -169.581 -55.5814 64.7141 -175.79 -178.8077 -58.5122 60.9837 63.6993 -176.0052 -56.5093 60.1256 -59.8803 -179.6516 -175.7926 64.2015 -55.5698 -57.9771 -177.983 62.2456 -3.1335 177.3173 179.6509 0.1018 -176.8467 2.1289 0.4459 179.4215 179.7964 -0.1064 -0.6479 179.4494 -0.4497 179.5632 -179.4269 0.5861 0.6451 -179.753 -179.4537 0.1482 -0.106 -179.7052 179.8809 0.2817 -3.2152 179.5175 176.4856 -0.7817 -178.0358 1.3684 -0.17 179.2341 -1.8778 177.8823 -179.6434 0.1166 120.2115 -120.9384 -0.2956 -59.144 59.706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0521713927 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8738,1.2897,1.6462;-.5191,-1.7888,-1.1439;.1769,-.7404,.7354;-3.8434,.6944,.6361;-4.3224,-.1954,-.2506;2.2367,1.3509,.7267;2.504,2.0352,-.622;1.5721,1.6208,-1.7629;2.5369,-.1314,.6464;3.03,2.03,1.8425;.1672,2.183,-1.5741;2.1409,2.0708,-3.1038;1.5383,-1.111,.6337;3.8624,-.5584,.5532;1.8675,-2.4614,.5329;4.1931,-1.8977,.4378;3.189,-2.8561,.4272;-.7632,-1.0744,-.1849;-2.1078,-.5277,.0262;-3.3005,-.9285,-.6339;-2.5438,.5115,.8171;-3.489,-2.0191,-1.6252;-4.7012,1.6668,1.2718;1.181,1.4891,.9685;3.5435,1.8419,-.9091;2.4297,3.1203,-.4836;1.5061,.5268,-1.7813;2.7157,3.0695,1.9498;2.8741,1.5373,2.8035;4.1029,2.0364,1.6425;-.2565,1.9337,-.6009;.1698,3.2736,-1.6528;-.52,1.7993,-2.3303;3.1146,1.6171,-3.2994;2.2712,3.1559,-3.1348;1.4809,1.7974,-3.9297;4.6591,.1756,.5593;1.084,-3.2067,.5493;-.0856,-.171,1.5227;5.2317,-2.1925,.36;3.4327,-3.9073,.3455;-2.9301,-1.8307,-2.5411;-3.1517,-2.9786,-1.2335;-4.5441,-2.1071,-1.8807;-4.3071,2.6726,1.1435;-5.6733,1.6098,.7925;-4.8162,1.4544,2.3332; 0.000000 4.370061 0.000000 3.025928 2.261766 0.000000 2.292191 4.515056 4.269804 0.000000 3.435005 4.219333 4.638262 1.344364 0.000000 4.212514 4.577329 2.935423 6.116130 6.809472 0.000000 4.986473 4.902493 3.868075 6.608290 7.191195 1.535821 0.000000 4.858535 4.047453 3.709952 5.995072 6.350692 2.590909 1.530263 0.000000 4.740619 3.910463 2.438971 6.433551 6.918086 1.514573 2.510841 3.131485 0.000000 4.963181 6.008148 4.128030 7.105096 7.961865 1.528182 2.520066 3.910495 2.518970 0.000000 3.915792 4.053617 3.725656 4.815160 5.250284 3.204505 2.527571 1.524943 3.987846 4.460034 0.000000 6.268142 5.080708 5.147817 7.189778 7.419656 3.898729 2.508414 1.524460 4.367017 5.025731 2.499613 0.000000 4.293078 2.802221 1.414576 5.676416 5.997385 2.560730 3.522465 3.634232 1.398909 3.681242 4.195789 4.945295 0.000000 6.124815 4.857070 3.694440 7.807353 8.232181 2.513639 3.154867 3.919007 1.395617 3.009130 5.069004 4.821793 2.390196 0.000000 5.413603 2.993281 2.420893 6.525584 6.638049 3.835060 4.685969 4.692803 2.426900 4.820643 5.375953 5.817327 1.393622 2.757046 0.000000 6.958994 4.971777 4.190240 8.446540 8.711314 3.803279 4.409589 4.908463 2.430317 4.330483 6.075212 5.701199 2.775899 1.384393 2.394888 0.000000 6.656228 4.166172 3.693738 7.880581 7.997513 4.323849 5.049242 5.239599 2.810188 5.089410 6.207156 6.151466 2.411007 2.397647 1.383246 1.388132 0.000000 3.189896 1.220533 1.357348 3.645568 3.666779 3.963951 4.531566 3.899730 3.531473 5.304314 3.661470 5.181324 2.443034 4.712408 3.059309 5.062690 4.378207 0.000000 2.445828 2.341722 2.401684 2.208546 2.256496 4.784827 5.315690 4.621497 4.702672 6.019718 3.883842 5.882182 3.742087 5.993426 4.449565 6.461270 5.799825 1.466761 0.000000 3.486388 2.955789 3.742053 2.131018 1.314812 6.140686 6.517315 5.613887 6.029137 7.413512 4.752939 6.686176 5.005434 7.269997 5.515375 7.631694 6.852377 2.580867 1.420918 0.000000 1.319821 3.638199 2.995994 1.324849 2.191644 4.854487 5.465580 4.982732 5.124068 5.867190 3.982635 6.304863 4.396495 6.500213 5.327067 7.164784 6.660103 2.586414 1.376763 2.179823 0.000000 4.925340 3.017421 4.543800 3.549902 2.431084 7.047840 7.304712 6.235563 6.710821 8.421184 5.570296 7.114016 5.585768 7.805176 5.791747 7.955192 7.036153 3.224375 2.618977 1.485785 3.641701 0.000000 2.876922 5.938614 5.466098 1.444152 2.434900 6.966462 7.458988 6.968904 7.484331 7.760710 5.662747 8.131607 6.859610 8.877066 7.793274 9.618245 9.133717 5.014381 3.618425 3.511277 2.489172 4.842284 0.000000 3.135425 4.254113 2.456289 5.097741 5.883190 1.091785 2.139628 2.762368 2.137338 2.115433 2.823799 4.224082 2.645738 3.399143 4.033260 4.563444 4.817215 3.417885 3.971342 5.338224 3.853950 6.390883 5.892733 0.000000 6.015064 5.453603 4.550479 7.633499 8.152114 2.150505 1.095624 2.159667 2.706828 2.805475 3.457986 2.614584 3.888520 2.828705 4.838058 4.027542 4.897198 5.251366 6.198897 7.388565 6.465654 8.054520 8.530047 3.038250 0.000000 5.138745 5.764627 4.633179 6.818389 7.525917 2.152394 1.096409 2.149543 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0.3829667 0.1664944 0.1582975 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= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. 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= 650 RedAO= T EigKep= 1.43D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.56D-07 NBFU= 647 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 -2.87459275e-01 -1.56426499e+00 -1.96889590e+00 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 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006639273 0.006664790 0.007608922 0.004221185 -0.011334408 -0.016877837 -0.001316786 0.001578830 0.004308376 -0.004013660 0.010138903 0.007682537 -0.017557235 -0.002991965 -0.007019879 -0.003135387 0.000993319 0.001931724 0.002860696 0.002827808 -0.001025273 -0.000065423 -0.001942893 -0.001005414 0.000118978 0.001812488 0.001135728 0.001876598 0.002821836 0.003390607 -0.004983064 0.000378190 0.001546673 0.001577415 0.000174426 -0.003927057 0.003831122 -0.001240912 0.000665793 0.004665267 0.002458696 -0.000208404 -0.002635327 -0.004306892 0.000606131 0.004511724 -0.001066112 -0.000489600 0.000985210 -0.004911934 -0.000455674 -0.006916607 0.007715804 0.009852128 0.003228589 -0.003046866 -0.001751557 0.006555961 -0.009618126 -0.006519796 0.004769416 -0.001619630 -0.000599015 -0.001402782 -0.002726982 -0.002696935 -0.005083852 0.005297034 0.002892316 -0.000165793 -0.000763303 -0.000584588 0.000620947 -0.000858757 0.000048626 -0.000611666 0.001175222 0.000043765 -0.000075949 -0.000686961 0.000790713 -0.000760658 0.002089370 -0.000057462 -0.000389139 -0.001499336 0.001671211 0.001559369 -0.000243632 -0.000627974 -0.000452606 -0.001405061 0.001427954 0.000764565 0.002254124 -0.000523121 -0.000917901 -0.000834067 -0.001726894 0.001970909 -0.001000386 0.000064649 0.000057358 0.002332058 0.000486980 -0.001617114 -0.000613553 -0.001339805 -0.000003974 0.000770381 -0.000208411 -0.001820295 0.000412570 -0.000572051 -0.001474593 0.003304302 0.001529520 0.001596200 -0.000517507 -0.000137552 0.000324769 -0.001570843 -0.000059398 0.001895871 0.000775543 -0.001211801 0.001650439 -0.001461673 0.001100030 -0.002285653 0.000434884 0.000043107 0.002210919 0.001567440 -0.000330580 -0.001546532 -0.000661496 -0.001205456 0.000739211 -0.001054724 0.002334044 0.017557235 0.003757520 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1040.05795479258 -1040.05796950806 -0.000014715480 -1040.05796959554 -0.000000087484 -1040.05796965982 -0.000000064280 -1040.05796966513 -0.000000005307 -1040.05796966656 -0.000000001428 -1040.05796966664 -0.000000000085 -1040.05796966655 0.000000000092 -1040.05796966663 -0.000000000078 -1040.05796967 9 1.035562058376e+03 -6.461526730672e+03 2.367000469219e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773949348 LenY= 3773495746 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) PT557775.500S 2022-01-13T03:56:40.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.159370 -0.390239 -0.020780 0.114902 -0.244671 0.376711 -0.575967 0.192762 0.744459 -0.584149 -0.649572 -0.587000 0.161956 -0.387381 -0.056692 -0.501835 -0.243174 -0.674473 1.494013 -0.681403 -0.266957 -0.662917 -0.304484 0.109705 0.145289 0.144652 0.153299 0.150133 0.151325 0.159031 0.115872 0.146125 0.154992 0.147418 0.149804 0.144869 0.152507 0.154795 0.309523 0.153445 0.154958 0.180371 0.174941 0.163454 0.194051 0.199012 0.196691 -0.00000 -24.73748 -19.09802 -14.40963 -14.34781 -14.34135 -10.31189 -10.29228 -10.21844 -10.21746 -10.21333 -10.19074 -10.18432 -10.17591 -10.17408 -10.17288 -10.17238 -10.17168 -10.16342 -10.16194 -10.15650 -10.15390 -10.14637 -10.14621 -1.28058 -1.07137 -1.04926 -0.94294 -0.86938 -0.85789 -0.81519 -0.81281 -0.77752 -0.75297 -0.74563 -0.73092 -0.70222 -0.67472 -0.67235 -0.64763 -0.63149 -0.62737 -0.60707 -0.58697 -0.57447 -0.56221 -0.55059 -0.53705 -0.52831 -0.50523 -0.49737 -0.47826 -0.47209 -0.46858 -0.46305 -0.45931 -0.44115 -0.43443 -0.43273 -0.42916 -0.42542 -0.42285 -0.41664 -0.41060 -0.39831 -0.39433 -0.38935 -0.38446 -0.38415 -0.37723 -0.37480 -0.36848 -0.36351 -0.35430 -0.33756 -0.33312 -0.31584 -0.31299 -0.31026 -0.30844 -0.29565 -0.27824 -0.26496 -0.26314 -0.25060 -0.23625 -0.03370 -0.01563 -0.00646 -0.00245 0.00482 0.01193 0.01582 0.01945 0.02597 0.02970 0.03534 0.03928 0.04197 0.04636 0.04978 0.05155 0.05482 0.05695 0.06290 0.06755 0.07333 0.07408 0.07508 0.07750 0.07839 0.08470 0.08693 0.09242 0.09560 0.09650 0.09945 0.10554 0.10979 0.11049 0.11472 0.11698 0.12163 0.12531 0.12598 0.12858 0.13153 0.13325 0.13893 0.13994 0.14503 0.14966 0.15104 0.15339 0.15619 0.16194 0.16456 0.16847 0.17202 0.17461 0.17826 0.17888 0.18187 0.18212 0.18504 0.18626 0.19135 0.19588 0.19854 0.19973 0.20128 0.20407 0.20729 0.21128 0.21295 0.21680 0.21832 0.21975 0.22130 0.22353 0.22581 0.22805 0.22910 0.23406 0.23732 0.24058 0.24301 0.24491 0.24665 0.24818 0.25066 0.25372 0.25648 0.25950 0.26039 0.26409 0.26635 0.26825 0.27102 0.27332 0.27769 0.28044 0.28361 0.28695 0.29222 0.29403 0.29646 0.29744 0.30557 0.30802 0.31413 0.31625 0.32440 0.32781 0.33096 0.33362 0.33624 0.33986 0.34182 0.34416 0.35255 0.35285 0.35564 0.35924 0.36720 0.36775 0.36976 0.37519 0.37821 0.38535 0.39065 0.39141 0.39664 0.40273 0.40951 0.41907 0.42310 0.42417 0.43182 0.43774 0.44017 0.44693 0.45134 0.45856 0.46699 0.47057 0.47848 0.48747 0.49001 0.49510 0.49746 0.51566 0.51890 0.52391 0.53455 0.53533 0.54424 0.54988 0.55031 0.55811 0.56372 0.56431 0.57530 0.58088 0.58596 0.59056 0.59487 0.60243 0.60846 0.61373 0.61749 0.61999 0.62824 0.63614 0.63976 0.64238 0.64759 0.65413 0.65519 0.65943 0.66466 0.67197 0.68157 0.68574 0.69041 0.69279 0.69816 0.70340 0.70602 0.71033 0.71644 0.72156 0.72463 0.72653 0.72952 0.73473 0.73966 0.74599 0.74890 0.75160 0.75889 0.76218 0.76820 0.77460 0.77639 0.78250 0.78789 0.78963 0.79698 0.80287 0.80609 0.81745 0.82093 0.82796 0.83071 0.83800 0.84398 0.84493 0.85042 0.86286 0.86537 0.86717 0.87750 0.89159 0.89549 0.90691 0.91205 0.91671 0.93185 0.94060 0.94807 0.95316 0.96472 0.96797 0.97423 0.97996 0.99097 0.99797 1.02274 1.02448 1.03119 1.04811 1.05531 1.06243 1.07124 1.07232 1.07464 1.07957 1.09050 1.09639 1.10792 1.11339 1.12510 1.13909 1.14405 1.14860 1.15840 1.16555 1.17089 1.18665 1.19411 1.19883 1.22936 1.24272 1.25588 1.26376 1.27908 1.28509 1.30028 1.31254 1.32592 1.33248 1.33462 1.35408 1.35468 1.37912 1.40067 1.41910 1.42135 1.43807 1.44324 1.44832 1.46562 1.46993 1.47633 1.47698 1.48692 1.48953 1.49173 1.49648 1.50605 1.51259 1.51871 1.52438 1.52969 1.54375 1.55094 1.55762 1.56229 1.56381 1.56741 1.57454 1.57756 1.58095 1.58700 1.59064 1.59554 1.60627 1.61569 1.62052 1.62242 1.62932 1.63342 1.63624 1.64114 1.65748 1.66172 1.66353 1.67151 1.67694 1.68998 1.69277 1.69841 1.70285 1.71195 1.72251 1.73548 1.73773 1.73984 1.75384 1.75909 1.77199 1.77715 1.78006 1.78415 1.79399 1.79761 1.80704 1.81054 1.81746 1.82888 1.84009 1.85817 1.86654 1.87850 1.88697 1.89982 1.90287 1.91419 1.91866 1.92416 1.94418 1.94667 1.95770 1.97457 1.97799 1.98213 1.98998 1.99093 2.00156 2.00964 2.01347 2.01972 2.03665 2.05797 2.06115 2.06348 2.07752 2.07959 2.09054 2.09663 2.11349 2.12140 2.13261 2.14269 2.15353 2.16134 2.16943 2.17865 2.18657 2.19119 2.19801 2.20738 2.21624 2.24402 2.24884 2.25916 2.27640 2.30782 2.32418 2.33200 2.35284 2.36130 2.37399 2.40184 2.41362 2.41552 2.43185 2.43931 2.44473 2.44547 2.46116 2.46981 2.47838 2.48263 2.49689 2.50042 2.50516 2.51842 2.52589 2.52828 2.53504 2.54530 2.54913 2.55375 2.56954 2.56993 2.57939 2.58361 2.58972 2.59751 2.60817 2.61403 2.62163 2.62428 2.63907 2.64097 2.65122 2.66577 2.67414 2.69304 2.69835 2.71386 2.72047 2.72678 2.72830 2.73332 2.74019 2.75626 2.75723 2.76354 2.77169 2.77333 2.78689 2.79638 2.79954 2.81491 2.83260 2.84165 2.85161 2.86359 2.87031 2.88433 2.88577 2.89033 2.90243 2.91461 2.92413 2.93239 2.94072 2.95345 2.96004 2.97613 2.98660 2.99061 3.00009 3.01736 3.02479 3.03304 3.04040 3.05667 3.06605 3.07873 3.10364 3.13965 3.16841 3.19231 3.19775 3.21587 3.23259 3.24443 3.24898 3.29439 3.34706 3.35512 3.37470 3.38950 3.39637 3.42693 3.44711 3.46362 3.49169 3.53163 3.55258 3.58065 3.59644 3.64001 3.70651 3.72708 3.74491 3.75955 3.76429 3.78979 3.79747 3.80318 3.81097 3.81545 3.82750 3.84426 3.85091 3.86325 3.86848 3.88492 3.93377 3.93746 3.95989 3.97904 3.99925 4.01998 4.04735 4.06170 4.08000 4.10239 4.14561 4.14794 4.19932 4.25934 4.27112 4.32437 4.37246 4.40028 4.41130 4.58904 4.84396 4.86184 4.90166 5.03299 5.11414 5.15359 5.34491 5.43073 5.84477 6.31932 6.48329 6.77941 23.61871 23.69438 23.84368 23.88044 23.90774 23.91613 23.93452 23.95464 23.96739 23.98153 23.98535 23.99313 23.99798 24.01549 24.07560 24.08120 24.10416 24.19603 35.52403 35.57889 35.66586 50.07242 66.79009 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 F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.174017 -0.396864 -0.019067 0.076927 -0.224504 0.172995 -0.625537 0.316321 0.796361 -0.621808 -0.699915 -0.536311 0.151657 -0.370181 -0.087767 -0.511194 -0.137772 -0.400298 1.125744 -0.526066 -0.259864 -0.715806 -0.264279 0.115775 0.146414 0.145857 0.146574 0.150580 0.151816 0.161300 0.123919 0.146502 0.157450 0.148291 0.149287 0.145558 0.153290 0.157652 0.306668 0.155436 0.157153 0.179796 0.183068 0.166452 0.183879 0.200288 0.198239 -0.00000 -3.75915058e-01 -1.28895081e+00 -2.16322988e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9555 -3.2762 -5.4984 6.4714 -125.9136 -138.0785 -140.2938 4.0119 12.1958 0.9103 8.8484 -3.3165 -5.5318 4.0119 12.1958 0.9103 -15.4926 10.2756 -27.9291 -6.5181 -15.1572 -68.7694 -51.6792 -13.6931 -12.6802 -4.7815 -6388.8904 -2187.4933 -1733.4785 174.2102 405.1423 70.3712 47.0181 66.6502 26.4363 -1429.6646 -1328.2283 -707.9111 95.4191 41.0670 -3.6403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1040.0579697 3.681E-9 6.159E-6 6.1118499,-1.8098847,-4.3019653,-5.4759415,-8.0537601,0.5375043 C01[X(C18H24F1N3O1)] -0.2991824 1.7983815 1.7772405 -0.000010191 0.000006114 0.000009769 -0.000005632 -0.000007599 0.000001191 0.000028704 -0.000007278 0.000000824 -0.000011410 -0.000010176 0.000025397 0.000014097 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9523,.8793,2.0979;-.4856,-1.8435,-1.0409;.2064,-.6941,.8062;-3.8475,.6447,.7873;-4.2613,-.0007,-.3449;2.2679,1.4087,.6757;2.4482,1.9647,-.7572;1.4566,1.4312,-1.8074;2.5828,-.0822,.7145;3.1123,2.2113,1.679;.0449,1.996,-1.5993;1.953,1.7523,-3.2225;1.5806,-1.0685,.7442;3.9141,-.519,.6611;1.9069,-2.4285,.7233;4.2447,-1.8703,.6287;3.2348,-2.8324,.6589;-.7365,-1.0743,-.1092;-2.0815,-.5081,.0698;-3.2123,-.6908,-.7826;-2.5701,.3538,1.0388;-3.3108,-1.509,-2.0254;-4.7576,1.4864,1.5472;1.2238,1.5558,.9579;3.4729,1.7426,-1.0782;2.3647,3.0587,-.7191;1.4063,.3402,-1.712;2.7691,3.2497,1.7105;3.0311,1.7963,2.688;4.1708,2.2241,1.404;-.3354,1.8047,-.5932;.0389,3.0812,-1.7572;-.663,1.5515,-2.3057;2.9283,1.2939,-3.4154;2.0574,2.8348,-3.3641;1.2537,1.3837,-3.9801;4.7094,.2166,.6275;1.1096,-3.1605,.7565;-.0367,.0274,1.4689;5.2857,-2.1711,.5804;3.4784,-3.8888,.6391;-2.5881,-1.1702,-2.7718;-3.0921,-2.5598,-1.8212;-4.3175,-1.4276,-2.4405;-4.2115,1.9424,2.3712;-5.1547,2.2661,.8963;-5.5752,.8803,1.9401; Gaussian 16 GINC-BELVIS20 APULGAR Optimization penfluten CONF3 octanol EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 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Optimization penfluten CONF3 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/CONF3/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 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.334 1.234 1.4256 1.3681 1.0094 1.3673 1.334 1.4541 1.3298 1.5475 1.5242 1.5374 1.0915 1.5397 1.0966 1.0978 1.5347 1.5336 1.0963 1.4064 1.4022 1.0941 1.094 1.0937 1.0925 1.0966 1.0943 1.0948 1.0967 1.0949 1.3987 1.3915 1.0839 1.3894 1.0829 1.3951 1.0847 1.0843 1.4703 1.4278 1.3858 1.4912 1.0927 1.0926 1.092 1.0887 1.0905 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 39 39 21 23 23 20 9 10 24 10 24 24 8 25 26 25 26 26 11 12 27 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 15 15 16 37 37 17 38 38 17 40 40 16 41 41 3 19 19 20 21 21 19 22 22 4 19 19 42 43 44 43 44 44 45 46 47 46 47 47 124.2105 116.6476 118.1597 110.0566 121.1022 128.8329 106.1926 110.5422 110.6506 107.5998 112.3677 108.839 106.6354 115.598 107.8863 108.4845 109.3898 108.6621 106.4388 111.8633 110.3892 108.358 110.23 108.1929 107.6708 122.6336 119.9927 117.3153 109.9965 111.2899 111.9397 108.072 107.4387 107.9431 112.372 110.464 110.9786 107.6968 107.3477 107.7908 111.2994 110.8915 111.1709 107.8043 107.827 107.686 120.2373 118.7411 121.0201 121.937 119.1031 118.9521 120.414 119.0167 120.5692 119.812 119.8895 120.2986 119.4971 119.9202 120.5816 122.5732 121.1926 116.2334 127.0512 130.3269 102.5813 111.207 120.4659 128.3245 120.4835 129.554 109.9621 110.8226 111.0154 109.6824 107.0691 109.0892 109.0989 108.9084 109.2572 109.6136 109.5744 109.6338 109.8355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 44 122.9606 -57.4801 -45.4601 134.0992 3.9913 -175.7051 172.2502 -7.4461 -0.0793 -179.1199 179.7557 -0.0296 -1.2988 178.9159 -176.9024 -57.2459 63.1562 4.2545 123.911 -115.6869 0.1567 -179.301 66.2509 -56.5303 -171.4549 -168.6129 68.6059 -46.3188 -52.4763 -175.2575 69.8179 -102.1036 75.0399 133.7396 -49.117 15.8676 -166.9889 63.0591 -177.1988 -56.3072 -172.8442 -53.102 67.7895 -53.6751 66.0671 -173.0413 71.8019 -165.0619 -47.3814 -166.2165 -43.0804 74.6001 -50.3977 72.7385 -169.581 -55.5814 64.7141 -175.79 -178.8077 -58.5122 60.9837 63.6993 -176.0052 -56.5093 60.1256 -59.8803 -179.6516 -175.7926 64.2015 -55.5698 -57.9771 -177.983 62.2456 -3.1335 177.3173 179.6509 0.1018 -176.8467 2.1289 0.4459 179.4215 179.7964 -0.1064 -0.6479 179.4494 -0.4497 179.5632 -179.4269 0.5861 0.6451 -179.753 -179.4537 0.1482 -0.106 -179.7052 179.8809 0.2817 -3.2152 179.5175 176.4856 -0.7817 -178.0358 1.3684 -0.17 179.2341 -1.8778 177.8823 -179.6434 0.1166 120.2115 -120.9384 -0.2956 -59.144 59.706 -179.6511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00158 0.00170 0.00243 0.00320 0.00336 0.00419 0.00568 0.00618 0.00722 0.00818 0.00982 0.01304 0.01568 0.01607 0.01729 0.01774 0.02094 0.02188 0.02304 0.02426 0.02669 0.02801 0.02911 0.03035 0.03618 0.03848 0.03927 0.04297 0.04429 0.04476 0.04502 0.04543 0.04550 0.04575 0.04614 0.04672 0.04727 0.04834 0.04898 0.05453 0.05558 0.05623 0.05898 0.05953 0.06265 0.07486 0.10890 0.11521 0.11724 0.11833 0.12035 0.12170 0.12178 0.12347 0.12422 0.12795 0.13156 0.13231 0.13782 0.13914 0.13942 0.14125 0.14474 0.14606 0.14886 0.15872 0.17032 0.17135 0.17825 0.17853 0.18439 0.18554 0.18682 0.18694 0.19203 0.19264 0.19528 0.20294 0.20402 0.21874 0.22864 0.23517 0.23724 0.25361 0.25521 0.26549 0.28030 0.28245 0.29230 0.30282 0.30780 0.31951 0.32020 0.32490 0.32594 0.32649 0.32743 0.32853 0.32977 0.33057 0.33062 0.33101 0.33394 0.33577 0.33699 0.33830 0.33951 0.33960 0.34056 0.34231 0.34495 0.34640 0.34850 0.35024 0.35625 0.35667 0.35946 0.36063 0.36281 0.37676 0.40205 0.41087 0.41594 0.43274 0.44951 0.46103 0.46431 0.46567 0.47229 0.48152 0.50173 0.56019 0.65746 0.74356 Angle between quadratic step and forces= 78.79 degrees. 1 2 0.00114304 0.00000039 0.00000017 0.00000001 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 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 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 2.52093 2.33192 2.69406 2.58525 1.90742 2.58380 2.52086 2.74778 2.51291 2.92444 2.88041 2.90536 2.06263 2.90959 2.07220 2.07464 2.90024 2.89813 2.07175 2.65772 2.64971 2.06760 2.06744 2.06681 2.06444 2.07227 2.06797 2.06887 2.07238 2.06911 2.64319 2.62959 2.04825 2.62566 2.04633 2.63640 2.04970 2.04910 2.77851 2.69817 2.61887 2.81788 2.06499 2.06467 2.06350 2.05727 2.06074 2.06165 2.16788 2.03588 2.06228 1.92085 2.11363 2.24856 1.85341 1.92933 1.93122 1.87797 1.96119 1.89960 1.86114 2.01757 1.88297 1.89341 1.90921 1.89651 1.85771 1.95238 1.92665 1.89120 1.92388 1.88832 1.87921 2.14036 2.09427 2.04754 1.91980 1.94237 1.95372 1.88621 1.87516 1.88396 1.96126 1.92796 1.93694 1.87966 1.87357 1.88130 1.94254 1.93542 1.94030 1.88154 1.88194 1.87947 2.09854 2.07242 2.11220 2.12820 2.07874 2.07611 2.10162 2.07723 2.10433 2.09111 2.09247 2.09961 2.08562 2.09300 2.10455 2.13931 2.11521 2.02866 2.21746 2.27463 1.79038 1.94093 2.10253 2.23968 2.10283 2.26114 1.91920 1.93422 1.93759 1.91432 1.86871 1.90397 1.90414 1.90081 1.90690 1.91312 1.91243 1.91347 1.91699 2.14607 -1.00322 -0.79343 2.34047 0.06966 -3.06663 3.00633 -0.12996 -0.00138 -3.12623 3.13733 -0.00052 -0.02267 3.12267 -3.08753 -0.99913 1.10228 0.07426 2.16265 -2.01912 0.00273 -3.12939 1.15630 -0.98664 -2.99245 -2.94285 1.19740 -0.80841 -0.91588 -3.05882 1.21855 -1.78204 1.30969 2.33420 -0.85725 0.27694 -2.91451 1.10059 -3.09270 -0.98275 -3.01670 -0.92681 1.18315 -0.93681 1.15309 -3.02014 1.25318 -2.88087 -0.82696 -2.90103 -0.75189 1.30202 -0.87961 1.26953 -2.95975 -0.97008 1.12947 -3.06811 -3.12078 -1.02123 1.06437 1.11176 -3.07187 -0.98627 1.04939 -1.04511 -3.13551 -3.06816 1.12053 -0.96988 -1.01189 -3.10639 1.08639 -0.05469 3.09477 3.13550 0.00178 -3.08656 0.03716 0.00778 3.13150 3.13804 -0.00186 -0.01131 3.13198 -0.00785 3.13397 -3.13159 0.01023 0.01126 -3.13728 -3.13206 0.00259 -0.00185 -3.13645 3.13951 0.00492 -0.05612 3.13317 3.08026 -0.01364 -3.10731 0.02388 -0.00297 3.12823 -0.03277 3.10463 -3.13537 0.00204 2.09809 -2.11077 -0.00516 -1.03226 1.04207 -3.13550 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 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-3.659541e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 673 A 650 A 650 1020 673 85 85 2018.9588948601 47 47 47 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 -0.0530037566 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.406468 0.000000 2.967137 2.282997 0.000000 2.316161 4.564629 4.269310 0.000000 3.474595 4.258637 4.665404 1.367287 0.000000 4.484703 4.593989 2.947562 6.163924 6.757028 0.000000 5.356645 4.815536 3.812978 6.615390 7.003516 1.547547 0.000000 5.213145 3.883720 3.593212 5.956941 6.073215 2.612374 1.539690 0.000000 4.837873 3.949465 2.455565 6.471633 6.925997 1.524248 2.524610 3.149361 0.000000 5.253509 6.064935 4.200794 7.189423 7.959756 1.537450 2.537093 3.937581 2.543754 0.000000 4.347993 3.915961 3.612403 4.761565 4.909507 3.234580 2.546770 1.534743 4.014167 4.494730 0.000000 6.657354 4.861672 5.026576 7.138035 7.069047 3.925983 2.523487 1.533624 4.388838 5.057577 2.516986 0.000000 4.255319 2.838412 1.425637 5.692221 6.037697 2.571644 3.493871 3.574191 1.406404 3.738536 4.152350 4.881683 0.000000 6.199520 4.899803 3.714626 7.849358 8.253287 2.534993 3.213902 3.991973 1.402169 3.022177 5.138642 4.907851 2.398731 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0.3829667 0.1664944 0.1582975 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= 650 RedAO= T EigKep= 1.43D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.56D-07 NBFU= 647 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= 671 670 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.05796966661 -1040.05796967 1 1.035562059769e+03 -6.461526734671e+03 2.367000471825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773949348 LenY= 3773495746 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 4.78D-14 1.00D-09 XBig12= 2.79D+02 8.15D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.78D-14 1.00D-09 XBig12= 4.98D+01 1.36D+00. 141 vectors produced by pass 2 Test12= 4.78D-14 1.00D-09 XBig12= 4.79D-01 8.44D-02. 141 vectors produced by pass 3 Test12= 4.78D-14 1.00D-09 XBig12= 2.72D-03 5.33D-03. 141 vectors produced by pass 4 Test12= 4.78D-14 1.00D-09 XBig12= 6.85D-06 1.41D-04. 117 vectors produced by pass 5 Test12= 4.78D-14 1.00D-09 XBig12= 1.07D-08 5.05D-06. 42 vectors produced by pass 6 Test12= 4.78D-14 1.00D-09 XBig12= 1.29D-11 2.70D-07. 3 vectors produced by pass 7 Test12= 4.78D-14 1.00D-09 XBig12= 1.59D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 867 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.253 24.613 304.228 -3.106 32.749 285.294 403.550 22.694 332.981 1.062 42.809 319.458 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT137895.700S 2022-01-13T06:20:25.000 -24.73748 -19.09802 -14.40963 -14.34781 -14.34135 -10.31189 -10.29228 -10.21844 -10.21746 -10.21333 -10.19074 -10.18432 -10.17591 -10.17408 -10.17288 -10.17238 -10.17168 -10.16342 -10.16194 -10.15650 -10.15390 -10.14637 -10.14621 -1.28058 -1.07137 -1.04926 -0.94294 -0.86938 -0.85789 -0.81519 -0.81281 -0.77752 -0.75297 -0.74563 -0.73092 -0.70222 -0.67472 -0.67235 -0.64763 -0.63149 -0.62737 -0.60707 -0.58697 -0.57447 -0.56221 -0.55059 -0.53705 -0.52831 -0.50523 -0.49737 -0.47826 -0.47209 -0.46858 -0.46305 -0.45931 -0.44115 -0.43443 -0.43273 -0.42916 -0.42542 -0.42285 -0.41664 -0.41060 -0.39831 -0.39433 -0.38935 -0.38446 -0.38415 -0.37723 -0.37480 -0.36848 -0.36351 -0.35430 -0.33756 -0.33312 -0.31584 -0.31299 -0.31026 -0.30844 -0.29565 -0.27824 -0.26496 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2.16943 2.17865 2.18657 2.19119 2.19801 2.20738 2.21624 2.24402 2.24884 2.25916 2.27640 2.30782 2.32418 2.33200 2.35284 2.36130 2.37399 2.40184 2.41362 2.41552 2.43185 2.43931 2.44473 2.44547 2.46116 2.46981 2.47838 2.48263 2.49689 2.50042 2.50516 2.51842 2.52589 2.52828 2.53504 2.54530 2.54913 2.55375 2.56954 2.56993 2.57939 2.58361 2.58972 2.59751 2.60817 2.61403 2.62163 2.62428 2.63907 2.64097 2.65122 2.66577 2.67414 2.69304 2.69835 2.71386 2.72047 2.72678 2.72830 2.73332 2.74019 2.75626 2.75723 2.76354 2.77169 2.77333 2.78689 2.79638 2.79954 2.81491 2.83260 2.84165 2.85161 2.86359 2.87031 2.88433 2.88577 2.89033 2.90243 2.91461 2.92413 2.93239 2.94072 2.95345 2.96004 2.97613 2.98660 2.99061 3.00009 3.01736 3.02479 3.03304 3.04040 3.05667 3.06605 3.07873 3.10364 3.13965 3.16841 3.19231 3.19775 3.21587 3.23259 3.24443 3.24898 3.29439 3.34706 3.35512 3.37470 3.38950 3.39637 3.42693 3.44711 3.46362 3.49169 3.53163 3.55258 3.58065 3.59644 3.64001 3.70651 3.72708 3.74491 3.75955 3.76429 3.78979 3.79746 3.80318 3.81097 3.81545 3.82750 3.84426 3.85091 3.86325 3.86848 3.88492 3.93377 3.93746 3.95989 3.97904 3.99925 4.01998 4.04735 4.06170 4.08000 4.10239 4.14561 4.14794 4.19932 4.25934 4.27112 4.32437 4.37246 4.40028 4.41130 4.58904 4.84396 4.86184 4.90166 5.03299 5.11414 5.15359 5.34491 5.43073 5.84477 6.31932 6.48329 6.77941 23.61871 23.69438 23.84368 23.88044 23.90774 23.91613 23.93452 23.95464 23.96739 23.98153 23.98535 23.99313 23.99798 24.01549 24.07560 24.08120 24.10416 24.19603 35.52403 35.57889 35.66586 50.07242 66.79009 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 F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.174017 -0.396864 -0.019066 0.076927 -0.224505 0.172995 -0.625537 0.316321 0.796361 -0.621808 -0.699915 -0.536311 0.151657 -0.370181 -0.087767 -0.511194 -0.137772 -0.400298 1.125744 -0.526066 -0.259864 -0.715806 -0.264279 0.115775 0.146414 0.145857 0.146574 0.150580 0.151816 0.161300 0.123919 0.146502 0.157450 0.148291 0.149287 0.145558 0.153290 0.157652 0.306668 0.155436 0.157153 0.179796 0.183068 0.166452 0.183879 0.200288 0.198239 -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 F O N N N C C C C C C C C C C C C C C C C C C -0.174017 -0.396864 0.287601 0.076927 -0.224505 0.288770 -0.333266 0.462895 0.796361 -0.158112 -0.272044 -0.093175 0.151657 -0.216891 0.069886 -0.355758 0.019381 -0.400298 1.125744 -0.526066 -0.259864 -0.186490 0.318127 0.00000 -3.75914952e-01 -1.28895105e+00 -2.16323016e+00 3.87252541e+02 2.46129363e+01 3.04228095e+02 -3.10601920e+00 3.27487486e+01 2.85294004e+02 -0.0007 -0.0004 0.0005 2.9188 7.7083 14.0124 19.5325 28.5267 40.3264 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2482 27.7132 39.7797 56.3899 69.5029 74.5958 77.2092 98.4107 119.0322 130.5201 149.7753 162.4652 171.3756 172.7734 191.2638 233.8363 245.6445 249.1477 256.5506 260.9152 276.7163 286.7924 304.1294 324.6092 329.8439 378.4764 384.9923 399.3747 408.6098 452.3375 460.2123 496.6716 511.2295 535.1733 557.0036 578.5582 592.6980 597.5330 628.0701 653.4614 674.3471 687.0224 739.9431 760.8052 772.0821 779.9053 825.9972 838.4359 872.2573 892.6231 898.8723 912.9885 942.7970 946.1809 972.2338 974.0843 978.9240 1002.1905 1015.6428 1022.6149 1054.8467 1058.3401 1060.0030 1067.4968 1097.6605 1103.4003 1125.5519 1142.8992 1148.5728 1168.0976 1182.7132 1185.5176 1192.7180 1207.9770 1244.9987 1263.1992 1276.0395 1305.0380 1311.3825 1312.7749 1337.0281 1350.3564 1368.3715 1390.3435 1401.1772 1404.1438 1405.3174 1411.7979 1418.5398 1424.4230 1453.1461 1457.8900 1469.0588 1471.4041 1474.3356 1475.7409 1481.2818 1485.5276 1487.0451 1488.9405 1492.4849 1495.5029 1497.2327 1501.7630 1515.9606 1542.2491 1567.0548 1594.7670 1615.8563 1642.9581 1663.6917 2996.6334 3003.9172 3009.9189 3018.6750 3020.5977 3035.3740 3038.0705 3057.6238 3063.1178 3067.4279 3072.2366 3074.0055 3084.1248 3089.0313 3094.5739 3097.5466 3116.1733 3130.5168 3158.9461 3164.2534 3176.7133 3186.0381 3197.6253 3619.0667 4.1082 4.4679 4.1364 4.5990 4.0849 1.5306 2.7173 2.6088 3.5337 3.7477 1.1450 3.4587 3.0300 2.6168 3.2015 1.3623 2.0595 1.2643 2.3797 3.1479 1.7087 3.7867 2.8570 3.6928 3.3693 5.8367 2.9735 3.8921 3.3445 3.0855 2.6181 2.7679 1.4894 2.8490 3.4172 3.2777 3.9522 4.7484 5.2720 8.6470 5.9636 6.7893 3.5560 2.2558 1.7729 8.3660 2.4299 5.2166 2.1935 1.7225 2.2781 1.8441 1.2041 5.0147 1.4572 1.4945 1.9951 1.3102 1.6742 1.6708 2.5677 1.6962 2.0432 2.1251 2.0870 2.8178 2.5646 1.9403 1.3085 2.0454 3.2781 1.1236 1.8034 1.7832 1.6953 2.7957 2.9535 2.0895 2.0568 1.6539 3.3362 1.2580 1.3295 1.4019 1.2747 1.3891 1.4229 1.2410 1.2281 2.3594 1.2701 1.0446 1.0370 1.7019 1.2469 1.5910 1.0480 1.0519 1.1015 1.1755 1.0547 1.1395 2.1371 1.0548 3.1846 2.2866 5.0785 6.8430 5.8582 5.0164 6.1915 1.0586 1.0376 1.0507 1.0710 1.0362 1.1001 1.0354 1.0326 1.0996 1.0889 1.0979 1.1017 1.1023 1.1001 1.0965 1.1009 1.1037 1.1072 1.1047 1.0864 1.0900 1.0947 1.0960 1.0770 0.0006 0.0020 0.0039 0.0086 0.0116 0.0050 0.0095 0.0149 0.0295 0.0376 0.0151 0.0538 0.0524 0.0460 0.0690 0.0439 0.0732 0.0462 0.0923 0.1263 0.0771 0.1835 0.1557 0.2293 0.2160 0.4926 0.2597 0.3658 0.3290 0.3720 0.3267 0.4023 0.2294 0.4808 0.6247 0.6464 0.8180 0.9989 1.2253 2.1755 1.5978 1.8881 1.1471 0.7693 0.6227 2.9982 0.9768 2.1606 0.9833 0.8086 1.0845 0.9057 0.6306 2.6451 0.8115 0.8355 1.1265 0.7754 1.0175 1.0294 1.6834 1.1194 1.3526 1.4268 1.4815 2.0213 1.9143 1.4933 1.0170 1.6443 2.7017 0.9304 1.5115 1.5331 1.5482 2.6283 2.8334 2.0967 2.0840 1.6793 3.5139 1.3515 1.4667 1.5966 1.4745 1.6136 1.6556 1.4574 1.4560 2.8205 1.5801 1.3081 1.3186 2.1710 1.5969 2.0414 1.3548 1.3677 1.4352 1.5354 1.3843 1.5016 2.8226 1.4016 4.3121 3.2045 7.3478 10.2540 9.0119 7.9780 10.0969 5.6006 5.5164 5.6083 5.7499 5.5702 5.9718 5.6307 5.6877 6.0787 6.0365 6.1054 6.1336 6.1773 6.1847 6.1866 6.2236 6.3143 6.3932 6.4951 6.4090 6.4811 6.5473 6.6025 8.3110 1.3260 0.2688 0.6655 1.5043 0.6971 1.6657 8.1260 0.0217 0.5307 0.5310 4.5368 6.0620 1.4532 6.4590 0.5815 1.8844 4.5005 1.6979 7.4324 4.7010 4.7246 5.0192 0.4733 0.9084 3.4101 4.2075 1.2244 3.0842 3.9719 0.8327 0.6166 19.4344 132.0737 26.1729 28.1190 11.7700 14.8728 9.9218 23.3477 1.9232 2.1148 22.1090 2.8927 38.7322 70.2878 20.6674 2.9243 21.7781 5.9279 2.4318 4.1459 1.9138 3.7279 32.2049 0.9234 4.7962 2.9583 0.3285 6.9869 8.3459 5.2853 2.7698 5.5356 12.1632 20.1661 48.5923 75.4690 5.8462 0.1613 2.9625 48.7828 0.5168 7.4138 4.8299 4.1241 1.7008 169.7770 4.5688 15.6538 19.3687 138.6948 2.6865 8.3276 13.6432 13.2588 15.6362 75.0922 2.0671 4.8315 143.8885 90.6534 14.2981 19.7369 12.8251 37.2438 120.1317 2.2993 8.8631 3.9017 11.1291 3.6612 30.5840 32.6308 25.7281 55.5931 710.2968 37.2754 511.7581 66.9227 23.9864 549.9902 39.2898 58.3130 34.6173 30.3106 57.9887 40.1242 16.1104 38.8552 22.3279 22.4871 108.6349 79.2252 73.3666 51.1010 101.2245 11.7860 22.6895 10.3411 2.9997 0.6675 15.2217 30.2541 7.6649 95.5784 -0.04 0.09 -0.06 -0.01 -0.09 0.01 -0.02 -0.02 -0.02 -0.04 0.07 -0.07 -0.04 0.02 -0.05 -0.02 -0.03 0.03 0.06 -0.02 0.03 0.15 0.01 0.10 -0.02 -0.02 0.01 -0.08 -0.01 -0.01 0.12 0.03 0.21 0.24 0.01 0.07 -0.02 -0.02 -0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 -0.02 -0.02 -0.02 -0.02 -0.05 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 -0.02 -0.04 0.05 -0.05 -0.02 -0.10 -0.00 -0.06 0.14 -0.10 -0.04 -0.04 0.09 0.09 -0.03 -0.05 0.02 -0.02 0.04 0.18 0.01 0.09 -0.07 -0.03 0.02 -0.16 -0.03 -0.02 -0.06 0.03 -0.08 0.06 0.02 0.23 0.09 0.03 0.23 0.18 0.06 0.26 0.27 -0.00 -0.01 0.21 0.01 0.07 0.31 0.03 0.12 -0.02 -0.03 0.02 -0.02 -0.01 -0.03 -0.03 0.03 -0.04 -0.02 -0.02 -0.01 -0.02 -0.01 -0.02 -0.03 -0.14 -0.03 0.01 -0.10 0.05 -0.02 -0.09 -0.01 -0.06 0.17 -0.11 -0.08 0.13 -0.14 -0.04 0.17 -0.06 0.04 -0.16 0.07 -0.04 0.03 0.02 -0.01 -0.03 0.05 -0.02 0.01 -0.00 -0.06 0.12 -0.05 0.01 0.00 -0.04 0.05 -0.03 -0.07 0.10 -0.06 -0.03 -0.00 -0.00 -0.00 -0.01 0.06 -0.08 0.08 -0.04 0.02 0.15 -0.10 -0.07 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.02 -0.03 0.09 -0.01 -0.00 0.03 -0.02 -0.02 0.08 -0.03 0.00 0.03 -0.03 0.02 0.01 -0.07 0.13 -0.04 -0.00 -0.05 0.03 -0.12 0.27 -0.09 0.01 -0.06 0.01 0.00 -0.00 -0.01 0.07 -0.05 -0.11 0.03 -0.02 -0.10 0.12 -0.07 0.01 0.00 0.05 -0.10 -0.05 0.08 -0.06 -0.00 0.07 -0.11 0.05 -0.01 0.05 0.06 -0.03 -0.01 0.12 -0.05 0.06 0.16 -0.12 -0.10 0.13 -0.10 -0.10 0.19 -0.12 -0.03 -0.00 0.02 -0.05 -0.03 -0.04 0.12 -0.00 -0.04 0.06 -0.02 0.01 0.02 -0.03 -0.03 0.11 -0.18 0.30 -0.00 -0.08 0.26 -0.18 -0.15 0.35 -0.13 0.03 -0.10 0.04 0.02 -0.05 0.05 -0.00 -0.09 -0.03 -0.04 -0.04 0.02 0.02 -0.10 0.02 0.01 -0.12 0.02 -0.06 0.09 0.00 -0.05 0.11 -0.00 0.12 -0.02 0.02 0.09 0.01 0.05 -0.00 -0.03 -0.02 0.05 -0.00 -0.00 0.20 -0.03 0.08 0.04 -0.11 -0.11 -0.06 0.01 0.02 -0.00 -0.05 -0.00 0.03 0.08 -0.03 -0.07 -0.02 -0.04 -0.04 0.11 -0.06 -0.09 0.06 -0.07 0.01 -0.10 0.02 -0.01 -0.05 0.03 -0.01 0.03 0.01 -0.04 -0.01 0.02 0.01 0.03 0.01 -0.10 0.18 -0.01 0.13 -0.07 -0.03 0.06 0.08 0.12 0.17 -0.00 0.06 -0.07 -0.03 -0.02 0.23 -0.04 0.07 0.24 -0.05 0.06 0.18 -0.02 0.14 0.08 -0.13 -0.13 0.11 -0.11 -0.12 -0.03 -0.15 -0.15 -0.09 0.06 0.09 0.01 0.01 0.03 -0.12 -0.02 -0.03 0.07 0.12 -0.02 -0.11 -0.06 -0.05 0.00 -0.12 0.03 -0.05 0.17 -0.08 -0.14 0.08 -0.10 -0.04 -0.01 0.02 0.07 0.01 0.02 -0.01 0.10 0.00 -0.11 0.15 -0.01 -0.17 0.20 -0.03 -0.04 0.24 -0.01 0.11 -0.02 0.06 -0.01 -0.11 0.14 0.01 -0.02 0.11 0.04 0.00 -0.04 -0.02 0.00 -0.06 -0.03 0.01 -0.05 -0.05 0.05 -0.01 -0.05 0.10 -0.03 -0.00 0.00 -0.07 -0.06 -0.06 -0.03 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction penfluten CONF3 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 673 A 650 A 650 1020 673 85 85 2018.9588948601 47 47 47 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 -0.0530037566 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.406468 0.000000 2.967137 2.282997 0.000000 2.316161 4.564629 4.269310 0.000000 3.474595 4.258637 4.665404 1.367287 0.000000 4.484703 4.593989 2.947562 6.163924 6.757028 0.000000 5.356645 4.815536 3.812978 6.615390 7.003516 1.547547 0.000000 5.213145 3.883720 3.593212 5.956941 6.073215 2.612374 1.539690 0.000000 4.837873 3.949465 2.455565 6.471633 6.925997 1.524248 2.524610 3.149361 0.000000 5.253509 6.064935 4.200794 7.189423 7.959756 1.537450 2.537093 3.937581 2.543754 0.000000 4.347993 3.915961 3.612403 4.761565 4.909507 3.234580 2.546770 1.534743 4.014167 4.494730 0.000000 6.657354 4.861672 5.026576 7.138035 7.069047 3.925983 2.523487 1.533624 4.388838 5.057577 2.516986 0.000000 4.255319 2.838412 1.425637 5.692221 6.037697 2.571644 3.493871 3.574191 1.406404 3.738536 4.152350 4.881683 0.000000 6.199520 4.899803 3.714626 7.849358 8.253287 2.534993 3.213902 3.991973 1.402169 3.022177 5.138642 4.907851 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6.313347 5.377598 2.079765 3.339943 6.718822 7.357958 7.060517 7.280553 7.361376 5.821106 8.326354 6.727681 8.660775 7.697733 9.438255 9.009862 5.227716 3.979749 4.228397 2.644455 5.661616 1.088658 5.629390 8.425518 7.351456 7.127437 7.132645 7.251080 8.442648 4.881751 6.033847 5.883750 9.213242 8.543417 8.397594 9.252097 7.547263 4.680847 10.503563 9.805012 6.226901 6.252894 5.875435 0.000000 3.690861 6.514714 6.124716 2.085523 2.734366 7.475195 7.786445 7.191452 8.088004 8.304138 5.773780 8.230937 7.517106 9.489727 8.481414 10.272756 9.820041 5.629361 4.221766 3.915985 3.218204 5.117335 1.090496 6.418227 8.866144 7.731746 7.318424 8.026006 8.392802 9.339405 5.065299 5.888916 5.562247 9.212571 8.395750 8.100893 10.078302 8.289034 5.615424 11.348550 10.605603 5.643553 5.909921 5.047574 1.780404 0.000000 3.626371 6.496906 6.098494 2.090341 2.779159 7.961914 8.533838 7.987164 8.305496 8.792743 6.734829 9.169943 7.512245 9.676820 8.271042 10.281819 9.645766 5.606566 4.198983 3.932587 3.181200 5.153809 1.090977 6.902745 9.577191 8.652165 7.897584 8.677214 8.687220 9.852812 5.893062 7.073391 6.527433 10.058006 9.497978 9.051828 10.389222 7.900338 5.623546 11.363037 10.315270 5.943842 5.669825 5.108595 1.781449 1.785161 0.000000 C18H24FN3O 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 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0416,-.2011,-2.1977;-.4586,1.6,1.4992;.1821,.9181,-.5832;-3.9229,-.225,-.8469;-4.3076,.1354,.4147;2.1566,-1.23,-1.0022;2.3172,-2.1302,.2463;1.3505,-1.8355,1.4078;2.5318,.2106,-.6746;2.9655,-1.7912,-2.1831;-.0836,-2.2758,1.0836;1.8364,-2.5162,2.6933;1.5705,1.2117,-.4472;3.8799,.5685,-.531;1.9519,2.5104,-.0944;4.2652,1.8557,-.1693;3.2952,2.8338,.0518;-.7425,1.096,.4092;-2.1099,.6446,.112;-3.2305,.6542,.9969;-2.6353,.0692,-1.0341;-3.2929,1.1421,2.4046;-4.8681,-.8161,-1.7803;1.1068,-1.2619,-1.2993;3.3508,-2.0346,.5997;2.1892,-3.1766,-.0604;1.3444,-.7537,1.5859;2.5803,-2.7753,-2.4664;2.8991,-1.1363,-3.0569;4.0232,-1.9129,-1.9327;-.4579,-1.8265,.1608;-.1333,-3.3651,.968;-.7712,-1.9929,1.8865;2.83,-2.1582,2.9817;1.8969,-3.6032,2.5613;1.1543,-2.3198,3.5269;4.6446,-.1829,-.6902;1.185,3.2582,.0644;-.0916,.3933,-1.4008;5.3177,2.0945,-.0607;3.5817,3.8421,.3295;-2.583,.6011,3.035;-3.0321,2.2014,2.464;-4.3012,.9997,2.7988;-4.3428,-1.0746,-2.6982;-5.2952,-1.7167,-1.3378;-5.6612,-.1002,-2.0011; 0.3829667 0.1664944 0.1582975 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= 650 RedAO= T EigKep= 1.43D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.56D-07 NBFU= 647 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= 671 670 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.05796966648 -1040.05796967 1 1.035562057656e+03 -6.461526733011e+03 2.367000472278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773949348 LenY= 3773495746 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. PT1072.500S 2022-01-13T06:21:35.000 -24.73748 -19.09802 -14.40963 -14.34781 -14.34135 -10.31189 -10.29228 -10.21844 -10.21746 -10.21333 -10.19074 -10.18432 -10.17591 -10.17408 -10.17288 -10.17238 -10.17168 -10.16342 -10.16194 -10.15650 -10.15390 -10.14637 -10.14621 -1.28058 -1.07137 -1.04926 -0.94294 -0.86938 -0.85789 -0.81519 -0.81281 -0.77752 -0.75297 -0.74563 -0.73092 -0.70222 -0.67472 -0.67235 -0.64763 -0.63149 -0.62737 -0.60707 -0.58697 -0.57447 -0.56221 -0.55059 -0.53705 -0.52831 -0.50523 -0.49737 -0.47826 -0.47209 -0.46858 -0.46305 -0.45931 -0.44115 -0.43443 -0.43273 -0.42916 -0.42542 -0.42285 -0.41664 -0.41060 -0.39831 -0.39433 -0.38935 -0.38446 -0.38415 -0.37723 -0.37480 -0.36848 -0.36351 -0.35430 -0.33756 -0.33312 -0.31584 -0.31299 -0.31026 -0.30844 -0.29565 -0.27824 -0.26496 -0.26314 -0.25060 -0.23625 -0.03370 -0.01563 -0.00646 -0.00245 0.00482 0.01193 0.01582 0.01945 0.02597 0.02970 0.03534 0.03928 0.04197 0.04636 0.04978 0.05155 0.05482 0.05695 0.06290 0.06755 0.07333 0.07408 0.07508 0.07750 0.07839 0.08470 0.08693 0.09242 0.09560 0.09650 0.09945 0.10554 0.10979 0.11049 0.11472 0.11698 0.12163 0.12531 0.12598 0.12858 0.13153 0.13325 0.13893 0.13994 0.14503 0.14966 0.15104 0.15339 0.15619 0.16194 0.16456 0.16847 0.17202 0.17461 0.17826 0.17888 0.18187 0.18212 0.18504 0.18626 0.19135 0.19588 0.19854 0.19973 0.20128 0.20407 0.20729 0.21128 0.21295 0.21680 0.21832 0.21975 0.22130 0.22353 0.22581 0.22805 0.22910 0.23406 0.23732 0.24058 0.24301 0.24491 0.24665 0.24818 0.25066 0.25372 0.25648 0.25950 0.26039 0.26409 0.26635 0.26825 0.27102 0.27332 0.27769 0.28044 0.28361 0.28695 0.29222 0.29403 0.29646 0.29744 0.30557 0.30802 0.31413 0.31625 0.32440 0.32781 0.33096 0.33362 0.33624 0.33986 0.34182 0.34416 0.35255 0.35285 0.35564 0.35924 0.36720 0.36775 0.36976 0.37519 0.37821 0.38535 0.39065 0.39141 0.39664 0.40273 0.40951 0.41907 0.42310 0.42417 0.43182 0.43774 0.44017 0.44693 0.45134 0.45856 0.46699 0.47057 0.47848 0.48747 0.49001 0.49510 0.49746 0.51566 0.51890 0.52391 0.53455 0.53533 0.54424 0.54988 0.55031 0.55811 0.56372 0.56431 0.57530 0.58088 0.58596 0.59056 0.59487 0.60243 0.60846 0.61373 0.61749 0.61999 0.62824 0.63614 0.63976 0.64238 0.64759 0.65413 0.65519 0.65943 0.66466 0.67197 0.68157 0.68574 0.69041 0.69279 0.69816 0.70340 0.70602 0.71033 0.71644 0.72156 0.72463 0.72653 0.72952 0.73473 0.73966 0.74599 0.74890 0.75160 0.75889 0.76218 0.76820 0.77460 0.77639 0.78250 0.78789 0.78963 0.79698 0.80287 0.80609 0.81745 0.82093 0.82796 0.83071 0.83800 0.84398 0.84493 0.85042 0.86286 0.86537 0.86717 0.87750 0.89159 0.89549 0.90691 0.91205 0.91671 0.93185 0.94060 0.94807 0.95316 0.96472 0.96797 0.97423 0.97996 0.99097 0.99797 1.02274 1.02448 1.03119 1.04811 1.05531 1.06243 1.07124 1.07232 1.07464 1.07957 1.09050 1.09639 1.10792 1.11339 1.12510 1.13909 1.14405 1.14860 1.15840 1.16555 1.17089 1.18665 1.19411 1.19883 1.22936 1.24272 1.25588 1.26376 1.27908 1.28509 1.30028 1.31254 1.32592 1.33248 1.33462 1.35408 1.35468 1.37912 1.40067 1.41910 1.42135 1.43807 1.44324 1.44832 1.46562 1.46993 1.47633 1.47698 1.48692 1.48953 1.49173 1.49648 1.50605 1.51259 1.51871 1.52438 1.52969 1.54375 1.55094 1.55762 1.56229 1.56381 1.56741 1.57454 1.57756 1.58095 1.58700 1.59064 1.59554 1.60627 1.61569 1.62052 1.62242 1.62932 1.63342 1.63624 1.64114 1.65748 1.66172 1.66353 1.67151 1.67694 1.68998 1.69277 1.69841 1.70285 1.71195 1.72251 1.73548 1.73773 1.73984 1.75384 1.75909 1.77199 1.77715 1.78006 1.78415 1.79399 1.79761 1.80704 1.81054 1.81746 1.82888 1.84009 1.85817 1.86654 1.87850 1.88697 1.89982 1.90287 1.91419 1.91866 1.92416 1.94418 1.94667 1.95770 1.97457 1.97799 1.98213 1.98998 1.99093 2.00156 2.00964 2.01347 2.01972 2.03665 2.05797 2.06115 2.06348 2.07752 2.07959 2.09054 2.09663 2.11349 2.12140 2.13261 2.14269 2.15353 2.16134 2.16943 2.17865 2.18657 2.19119 2.19801 2.20738 2.21624 2.24402 2.24884 2.25916 2.27640 2.30782 2.32418 2.33200 2.35284 2.36130 2.37399 2.40184 2.41362 2.41552 2.43185 2.43931 2.44473 2.44547 2.46116 2.46981 2.47838 2.48263 2.49689 2.50042 2.50516 2.51842 2.52589 2.52828 2.53504 2.54530 2.54913 2.55375 2.56954 2.56993 2.57939 2.58361 2.58972 2.59751 2.60817 2.61403 2.62163 2.62428 2.63907 2.64097 2.65122 2.66577 2.67414 2.69304 2.69835 2.71386 2.72047 2.72678 2.72830 2.73332 2.74019 2.75626 2.75723 2.76354 2.77169 2.77333 2.78689 2.79638 2.79954 2.81491 2.83260 2.84165 2.85161 2.86359 2.87031 2.88433 2.88577 2.89033 2.90243 2.91461 2.92413 2.93239 2.94072 2.95346 2.96004 2.97613 2.98660 2.99061 3.00009 3.01736 3.02479 3.03304 3.04040 3.05667 3.06605 3.07873 3.10364 3.13965 3.16841 3.19231 3.19775 3.21587 3.23259 3.24443 3.24898 3.29439 3.34706 3.35512 3.37470 3.38950 3.39637 3.42693 3.44711 3.46362 3.49169 3.53163 3.55258 3.58065 3.59644 3.64001 3.70651 3.72708 3.74491 3.75955 3.76429 3.78979 3.79747 3.80318 3.81097 3.81545 3.82750 3.84426 3.85091 3.86325 3.86848 3.88492 3.93377 3.93746 3.95989 3.97904 3.99925 4.01998 4.04735 4.06170 4.08000 4.10239 4.14561 4.14794 4.19932 4.25934 4.27112 4.32437 4.37246 4.40028 4.41130 4.58904 4.84396 4.86184 4.90166 5.03299 5.11414 5.15359 5.34491 5.43073 5.84477 6.31932 6.48329 6.77941 23.61871 23.69438 23.84368 23.88044 23.90774 23.91613 23.93452 23.95464 23.96739 23.98153 23.98535 23.99313 23.99798 24.01549 24.07560 24.08120 24.10416 24.19603 35.52403 35.57889 35.66586 50.07242 66.79009 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 F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.174017 -0.396864 -0.019067 0.076927 -0.224504 0.172995 -0.625537 0.316321 0.796361 -0.621808 -0.699915 -0.536311 0.151657 -0.370181 -0.087766 -0.511193 -0.137772 -0.400298 1.125744 -0.526066 -0.259864 -0.715806 -0.264279 0.115775 0.146414 0.145857 0.146574 0.150580 0.151816 0.161300 0.123919 0.146502 0.157450 0.148291 0.149287 0.145558 0.153290 0.157652 0.306668 0.155436 0.157153 0.179796 0.183068 0.166452 0.183879 0.200288 0.198239 -0.00000 -0.9555 -3.2762 -5.4984 6.4714 -125.9136 -138.0785 -140.2938 4.0119 12.1958 0.9103 8.8484 -3.3165 -5.5318 4.0119 12.1958 0.9103 -15.4926 10.2756 -27.9290 -6.5181 -15.1572 -68.7694 -51.6792 -13.6931 -12.6802 -4.7815 -6388.8902 -2187.4933 -1733.4784 174.2102 405.1423 70.3713 47.0181 66.6502 26.4363 -1429.6645 -1328.2283 -707.9111 95.4191 41.0670 -3.6403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS20 APULGAR 2022-01-13T00:00:00.000 0 Wavefunction penfluten CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.0579697 RMSD=3.678e-09 Dipole=-0.2991825,1.7983811,1.7772399 Quadrupole=6.1118541,-1.8098856,-4.3019684,-5.475943,-8.0537593,0.5375055 PG=C01 [X(C18H24F1N3O1)] 0 -1.9522854824 0.8793218931 2.0978856227 0 -0.4855973202 -1.8434561398 -1.040946781 0 0.2064172061 -0.694070012 0.806241292 0 -3.8475081849 0.6447131549 0.7872775746 0 -4.2612636199 -0.000685391 -0.3448628533 0 2.2678729556 1.4086618035 0.6756966454 0 2.4481744561 1.9646750993 -0.7572169754 0 1.4566474994 1.4312153864 -1.8074268995 0 2.5827578052 -0.0822024728 0.7144603338 0 3.1122752257 2.2112708355 1.6789691751 0 0.0448650754 1.9960184235 -1.5993321966 0 1.9530298612 1.7523307371 -3.2225214869 0 1.5806069496 -1.0684987411 0.7442210991 0 3.9140759119 -0.5190289174 0.661062136 0 1.9068666025 -2.4284731177 0.7233242352 0 4.2446689201 -1.8703202678 0.6287446344 0 3.2347501353 -2.8323579332 0.6589266113 0 -0.7364576914 -1.0742754045 -0.10918395 0 -2.0815451151 -0.5080977255 0.0698043917 0 -3.2122966894 -0.6908444629 -0.782635299 0 -2.5701479596 0.3538413976 1.0387745323 0 -3.3107844176 -1.5089590668 -2.0254323807 0 -4.7576440507 1.4864287842 1.5471903647 0 1.2238005735 1.5558274024 0.9578620349 0 3.4729226106 1.7425983165 -1.0781744131 0 2.3647390879 3.0586866134 -0.7191234628 0 1.406348867 0.3402143417 -1.7119814234 0 2.7690695589 3.2496959257 1.7104571337 0 3.0311387199 1.7962685487 2.6879884438 0 4.1707857445 2.2241024192 1.4040297317 0 -0.3353922538 1.804713137 -0.5932214524 0 0.0389486381 3.081182655 -1.7571819341 0 -0.6629854433 1.5515270358 -2.3056759966 0 2.9283489141 1.2939272165 -3.4154111586 0 2.0573889758 2.8347895294 -3.36410479 0 1.2536716286 1.3836705084 -3.980053638 0 4.7093567473 0.2166445518 0.6275032784 0 1.1095728428 -3.1604807225 0.7564579448 0 -0.0367320148 0.0274452572 1.4688911874 0 5.2856703218 -2.1710906591 0.5804429249 0 3.4784034123 -3.8887814402 0.6391006213 0 -2.5881146043 -1.1701660603 -2.7717941503 0 -3.092114135 -2.5597593429 -1.8211569237 0 -4.3175176767 -1.4276465291 -2.4404519575 0 -4.2115451389 1.9424000048 2.3712306314 0 -5.1547120888 2.2660540497 0.8962659042 0 -5.5752226005 0.8802873264 1.9401148354 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9523,.8793,2.0979;-.4856,-1.8435,-1.0409;.2064,-.6941,.8062;-3.8475,.6447,.7873;-4.2613,-.0007,-.3449;2.2679,1.4087,.6757;2.4482,1.9647,-.7572;1.4566,1.4312,-1.8074;2.5828,-.0822,.7145;3.1123,2.2113,1.679;.0449,1.996,-1.5993;1.953,1.7523,-3.2225;1.5806,-1.0685,.7442;3.9141,-.519,.6611;1.9069,-2.4285,.7233;4.2447,-1.8703,.6287;3.2348,-2.8324,.6589;-.7365,-1.0743,-.1092;-2.0815,-.5081,.0698;-3.2123,-.6908,-.7826;-2.5701,.3538,1.0388;-3.3108,-1.509,-2.0254;-4.7576,1.4864,1.5472;1.2238,1.5558,.9579;3.4729,1.7426,-1.0782;2.3647,3.0587,-.7191;1.4063,.3402,-1.712;2.7691,3.2497,1.7105;3.0311,1.7963,2.688;4.1708,2.2241,1.404;-.3354,1.8047,-.5932;.0389,3.0812,-1.7572;-.663,1.5515,-2.3057;2.9283,1.2939,-3.4154;2.0574,2.8348,-3.3641;1.2537,1.3837,-3.9801;4.7094,.2166,.6275;1.1096,-3.1605,.7565;-.0367,.0274,1.4689;5.2857,-2.1711,.5804;3.4784,-3.8888,.6391;-2.5881,-1.1702,-2.7718;-3.0921,-2.5598,-1.8212;-4.3175,-1.4276,-2.4405;-4.2115,1.9424,2.3712;-5.1547,2.2661,.8963;-5.5752,.8803,1.9401; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum penfluten CONF3 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 673 A 650 A 650 1020 673 85 85 2018.9588948601 47 47 47 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 -0.0530037566 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.406468 0.000000 2.967137 2.282997 0.000000 2.316161 4.564629 4.269310 0.000000 3.474595 4.258637 4.665404 1.367287 0.000000 4.484703 4.593989 2.947562 6.163924 6.757028 0.000000 5.356645 4.815536 3.812978 6.615390 7.003516 1.547547 0.000000 5.213145 3.883720 3.593212 5.956941 6.073215 2.612374 1.539690 0.000000 4.837873 3.949465 2.455565 6.471633 6.925997 1.524248 2.524610 3.149361 0.000000 5.253509 6.064935 4.200794 7.189423 7.959756 1.537450 2.537093 3.937581 2.543754 0.000000 4.347993 3.915961 3.612403 4.761565 4.909507 3.234580 2.546770 1.534743 4.014167 4.494730 0.000000 6.657354 4.861672 5.026576 7.138035 7.069047 3.925983 2.523487 1.533624 4.388838 5.057577 2.516986 0.000000 4.255319 2.838412 1.425637 5.692221 6.037697 2.571644 3.493871 3.574191 1.406404 3.738536 4.152350 4.881683 0.000000 6.199520 4.899803 3.714626 7.849358 8.253287 2.534993 3.213902 3.991973 1.402169 3.022177 5.138642 4.907851 2.398731 0.000000 5.265357 3.029650 2.430341 6.523909 6.714239 3.854374 4.667416 4.637305 2.441699 4.888097 5.332721 5.748996 1.398718 2.771054 0.000000 6.936941 5.016374 4.209816 8.475486 8.763238 3.829053 4.455948 4.960659 2.442675 4.364020 6.127908 5.762591 2.784507 1.391519 2.405369 0.000000 6.538540 4.208145 3.710091 7.890810 8.075654 4.349871 5.063170 5.236660 2.826930 5.147201 6.211950 6.142297 2.419641 2.411012 1.389440 1.395121 0.000000 3.188406 1.233998 1.368054 3.665679 3.692208 3.975804 4.449387 3.737810 3.560869 5.367034 3.501101 4.991585 2.469235 4.746477 3.084491 5.098024 4.410367 0.000000 2.460641 2.358813 2.410746 2.227637 2.276091 4.791504 5.226560 4.450139 4.727863 6.079486 3.684866 5.676860 3.765667 6.024714 4.474635 6.495310 5.832002 1.470325 0.000000 3.514321 2.971553 3.769900 2.156811 1.329773 6.047059 6.252469 5.229950 6.016178 7.381191 4.300620 6.213111 5.044387 7.273168 5.611871 7.680462 6.944681 2.594289 1.427813 0.000000 1.334017 3.674059 2.976828 1.333981 2.213597 4.964969 5.568117 5.047443 5.181482 6.012473 4.061360 6.369737 4.397565 6.553604 5.280572 7.180303 6.632721 2.592247 1.385848 2.195736 0.000000 4.954912 3.010446 4.588369 3.582976 2.450023 6.850549 6.843984 5.605404 6.654058 8.295685 4.871018 6.306883 5.638324 7.771475 5.968672 8.016241 7.197304 3.238536 2.627312 1.491159 3.661684 0.000000 2.922650 6.003080 5.472247 1.454063 2.457187 7.079791 7.580424 7.062147 7.552188 7.904327 5.764059 8.237354 6.880831 8.944597 7.773089 9.651577 9.127940 5.046853 3.649974 3.543544 2.515230 4.881535 0.000000 3.441633 4.297954 2.473883 5.155327 5.848568 1.091495 2.146566 2.777871 2.142230 2.125074 2.850070 4.248058 2.657074 3.410381 4.049227 4.579569 4.836264 3.449441 3.996717 5.268380 3.980623 6.233412 6.010807 0.000000 6.345509 5.341447 4.489814 7.633739 7.962061 2.154001 1.096559 2.166595 2.708474 2.819851 3.476695 2.628382 3.847629 2.886956 4.805805 4.069686 4.899436 5.156802 6.102098 7.120474 6.552009 7.582124 8.642939 3.039552 0.000000 5.596595 5.679700 4.590019 6.832900 7.307786 2.162750 1.097850 2.158170 3.459462 2.650995 2.699231 2.853607 4.448584 4.135868 5.692032 5.444813 6.112311 5.202963 5.754459 6.720591 5.895719 7.401446 7.637834 2.524402 1.757577 0.000000 5.107460 2.966170 2.975067 5.825979 5.840125 2.754053 2.153102 1.096323 2.729468 4.231972 2.146629 2.138846 2.836859 3.557855 3.721137 4.292030 4.362278 3.026774 4.007468 4.822723 4.835222 5.076322 7.066174 2.939235 2.576649 3.048667 0.000000 5.297166 6.641030 4.789372 7.170586 8.013420 2.170561 2.800655 4.171910 3.482566 1.094124 4.466285 5.219416 4.581797 4.076218 5.827472 5.437100 6.189827 5.856325 6.351474 7.584201 6.111004 8.577079 7.732217 2.413182 3.247032 2.470391 4.694164 0.000000 5.101326 6.286492 4.209728 7.228732 8.099775 2.186809 3.498235 4.777138 2.761252 1.094043 5.228656 6.008192 3.753554 3.201345 4.792946 4.376873 5.057938 5.500816 6.189065 7.563825 6.014559 8.565095 7.877979 2.513488 3.792366 3.694076 4.911188 1.771073 0.000000 6.307287 6.648673 4.958760 8.195602 8.894254 2.194650 2.775911 4.278863 2.883814 1.093710 5.108368 5.152280 4.240943 2.853536 5.218731 4.167832 5.196069 6.103290 6.952461 8.233367 7.005103 9.037193 8.959995 3.054567 2.623013 2.909659 4.571725 1.763675 1.769290 0.000000 3.273034 3.678608 2.914785 3.947953 4.328234 2.923012 2.792978 2.196634 3.712961 4.149042 1.092452 3.486092 3.703397 5.003097 4.967986 5.998002 5.984665 2.946815 2.972835 3.813170 3.124512 4.678099 4.923310 2.213343 3.839570 2.979767 2.535753 4.127056 4.701057 4.946771 0.000000 4.865671 5.004019 4.566368 5.245494 5.475800 3.699233 2.837409 2.175956 4.752577 4.691398 1.096601 2.752594 5.084642 5.816016 6.324424 6.920846 7.142877 4.537068 4.551627 5.074301 4.697143 5.688767 6.038991 3.331973 3.747671 2.547032 3.063451 4.416614 5.510331 5.272563 1.767572 0.000000 4.637403 3.627247 3.934793 4.530989 4.381981 4.183172 3.499676 2.180727 4.724949 5.528585 1.094325 2.779292 4.604358 5.834229 5.623112 6.663703 6.572645 3.424152 3.449242 3.721138 4.032006 4.056594 5.622726 3.769703 4.318449 3.735746 2.470202 5.549063 6.216360 6.130222 1.761795 1.770142 0.000000 7.374885 5.209250 5.402166 7.999769 7.924318 4.145667 2.783247 2.184117 4.366807 5.179581 3.479304 1.094800 4.969910 4.569037 5.659401 5.300977 5.806922 5.474516 6.363416 6.969817 7.138417 6.979613 9.150899 4.701021 2.441422 3.271391 2.475424 5.488618 6.124900 5.063189 4.344843 3.780561 3.767699 0.000000 7.052282 5.809460 5.768079 7.543091 7.555204 4.289305 2.775910 2.180403 5.041780 5.189813 2.805033 1.096656 5.686943 5.558539 6.665708 6.547144 7.048938 5.803523 6.332251 6.845704 6.852339 7.034023 8.507854 4.583668 2.902085 2.672175 3.062070 5.140994 6.217278 5.251142 3.803190 2.591720 3.188647 1.770723 0.000000 6.890129 4.698697 5.321876 7.021078 6.748745 4.765002 3.485840 2.182605 5.094479 6.013640 2.739346 1.094928 5.332803 5.677849 6.089406 6.385573 6.574170 4.998574 5.577079 5.871283 6.393026 5.746487 8.166817 4.941006 3.670805 3.830642 2.501252 6.177410 6.913206 6.180957 3.764709 3.049305 2.550547 1.769582 1.769492 0.000000 6.854097 5.832263 4.597588 8.569055 9.025783 2.717365 3.175847 4.240776 2.149254 2.763111 5.466484 4.977787 3.384419 1.083888 3.854839 2.138074 3.387015 5.645005 6.852199 8.097198 7.292404 8.621974 9.595951 3.748553 2.601277 3.922734 4.049484 3.759907 3.091476 2.218770 5.427856 5.975367 6.264784 4.547272 5.460820 5.876503 0.000000 5.243511 2.740399 2.627042 6.249248 6.327962 4.714366 5.509110 5.270450 3.412892 5.806682 5.768261 6.378042 2.144391 3.853778 1.082871 3.392588 2.152569 2.917091 4.205932 5.210227 5.096127 5.477773 7.526172 4.721988 5.743821 6.513895 4.293732 6.689874 5.656199 6.227689 5.344409 6.813441 5.892507 6.368217 7.336256 6.565411 4.937616 0.000000 2.188761 3.162442 1.009362 3.920157 4.597517 2.801450 3.857872 3.864584 2.728171 3.837900 3.646359 5.379938 2.083753 4.069411 3.219469 4.757915 4.420081 2.047859 2.534859 3.958475 2.590315 5.028942 4.941839 2.045983 4.663365 4.443298 3.506887 4.279460 3.745232 4.746864 2.738647 4.442813 4.118541 5.852529 5.968616 5.761553 4.823804 3.461856 0.000000 7.999728 6.003647 5.294468 9.559628 9.834165 4.683033 5.190884 5.774075 3.418647 5.013532 7.041467 6.400177 3.869112 2.148739 3.391604 1.084657 2.156318 6.159920 7.569819 8.732958 8.264335 9.007110 10.732204 5.525500 4.621042 6.129542 5.158585 6.082363 5.026390 4.608577 6.984329 7.783248 7.587758 5.790524 7.144235 7.049218 2.456752 4.295307 5.826737 0.000000 7.372601 4.766468 4.576026 8.616467 8.717105 5.434117 6.105246 6.194785 3.911253 6.198872 7.171516 7.004358 3.400982 3.397871 2.146933 2.159040 1.084339 5.123127 6.531933 7.550735 7.398957 7.671790 9.876740 5.901577 5.887402 7.166054 5.263592 7.253194 6.059520 6.199343 6.962725 8.133414 7.444445 6.603188 7.953071 7.354235 4.286013 2.481039 5.327435 2.494016 0.000000 5.321509 2.805304 4.564911 4.188896 3.171294 6.489697 6.264979 4.904823 6.330526 7.983599 4.281585 5.419053 5.454442 7.381529 5.831299 7.664255 6.959776 3.244583 2.961356 2.139183 4.104066 1.092743 5.515250 5.989330 6.934603 6.828427 4.400022 8.265905 8.377647 8.639520 4.320977 5.099497 3.366155 6.075966 6.162078 4.768783 8.168938 5.484780 5.091880 8.616022 7.471795 0.000000 5.337170 2.813494 4.611326 4.200380 3.177297 7.121243 7.231685 6.051388 6.691174 8.573684 5.535789 6.783172 5.535282 7.707963 5.610831 7.765676 6.801054 3.269041 2.967541 2.141451 4.115911 1.092578 5.521901 6.579371 7.884289 7.909403 5.353311 8.976388 8.763652 9.275607 5.306219 6.451967 4.799802 7.323832 7.615722 6.252786 8.635236 4.965797 5.182027 8.723876 7.140789 1.757469 0.000000 5.613638 4.100625 5.616506 3.864430 2.535917 7.818081 7.753433 6.474164 7.705679 9.241925 5.608863 7.074154 6.712600 8.843309 7.053658 9.106424 8.283484 4.287618 3.485187 2.124323 4.281590 1.091955 4.958512 7.152333 8.520400 8.230596 6.034787 9.451312 9.523512 10.008327 5.451397 6.306758 4.716911 7.801288 7.724049 6.427443 9.674735 6.532707 5.977071 10.094540 8.735972 1.779584 1.779556 0.000000 2.511794 6.313347 5.377598 2.079765 3.339943 6.718822 7.357958 7.060517 7.280553 7.361376 5.821106 8.326354 6.727681 8.660775 7.697733 9.438255 9.009862 5.227716 3.979749 4.228397 2.644455 5.661616 1.088658 5.629390 8.425518 7.351456 7.127437 7.132645 7.251080 8.442648 4.881751 6.033847 5.883750 9.213242 8.543417 8.397594 9.252097 7.547263 4.680847 10.503563 9.805012 6.226901 6.252894 5.875435 0.000000 3.690861 6.514714 6.124716 2.085523 2.734366 7.475195 7.786445 7.191452 8.088004 8.304138 5.773780 8.230937 7.517106 9.489727 8.481414 10.272756 9.820041 5.629361 4.221766 3.915985 3.218204 5.117335 1.090496 6.418227 8.866144 7.731746 7.318424 8.026006 8.392802 9.339405 5.065299 5.888916 5.562247 9.212571 8.395750 8.100893 10.078302 8.289034 5.615424 11.348550 10.605603 5.643553 5.909921 5.047574 1.780404 0.000000 3.626371 6.496906 6.098494 2.090341 2.779159 7.961914 8.533838 7.987164 8.305496 8.792743 6.734829 9.169943 7.512245 9.676820 8.271042 10.281819 9.645766 5.606566 4.198983 3.932587 3.181200 5.153809 1.090977 6.902745 9.577191 8.652165 7.897584 8.677214 8.687220 9.852812 5.893062 7.073391 6.527433 10.058006 9.497978 9.051828 10.389222 7.900338 5.623546 11.363037 10.315270 5.943842 5.669825 5.108595 1.781449 1.785161 0.000000 C18H24FN3O 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 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0416,-.2011,-2.1977;-.4586,1.6,1.4992;.1821,.9181,-.5832;-3.9229,-.225,-.8469;-4.3076,.1354,.4147;2.1566,-1.23,-1.0022;2.3172,-2.1302,.2463;1.3505,-1.8355,1.4078;2.5318,.2106,-.6746;2.9655,-1.7912,-2.1831;-.0836,-2.2758,1.0836;1.8364,-2.5162,2.6933;1.5705,1.2117,-.4472;3.8799,.5685,-.531;1.9519,2.5104,-.0944;4.2652,1.8557,-.1693;3.2952,2.8338,.0518;-.7425,1.096,.4092;-2.1099,.6446,.112;-3.2305,.6542,.9969;-2.6353,.0692,-1.0341;-3.2929,1.1421,2.4046;-4.8681,-.8161,-1.7803;1.1068,-1.2619,-1.2993;3.3508,-2.0346,.5997;2.1892,-3.1766,-.0604;1.3444,-.7537,1.5859;2.5803,-2.7753,-2.4664;2.8991,-1.1363,-3.0569;4.0232,-1.9129,-1.9327;-.4579,-1.8265,.1608;-.1333,-3.3651,.968;-.7712,-1.9929,1.8865;2.83,-2.1582,2.9817;1.8969,-3.6032,2.5613;1.1543,-2.3198,3.5269;4.6446,-.1829,-.6902;1.185,3.2582,.0644;-.0916,.3933,-1.4008;5.3177,2.0945,-.0607;3.5817,3.8421,.3295;-2.583,.6011,3.035;-3.0321,2.2014,2.464;-4.3012,.9997,2.7988;-4.3428,-1.0746,-2.6982;-5.2952,-1.7167,-1.3378;-5.6612,-.1002,-2.0011; 0.3829667 0.1664944 0.1582975 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= 650 RedAO= T EigKep= 1.43D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.56D-07 NBFU= 647 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= 671 670 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.05796966648 -1040.05796967 1 1.035562057656e+03 -6.461526733011e+03 2.367000472278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773949348 LenY= 3773495746 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 4.8282 256.79 0.4160 0.000 85 86 0.68493 85 87 0.10974 -1039.88053492 2 Singlet-A 4.9579 250.08 0.0331 0.000 81 86 0.13070 84 86 0.49018 84 88 -0.12078 85 86 0.12180 85 87 -0.44488 3 Singlet-A 5.1922 238.79 0.0161 0.000 81 86 0.56780 81 88 0.10385 84 86 0.16259 84 88 0.15289 85 87 0.29606 4 Singlet-A 5.5431 223.67 0.0480 0.000 81 86 -0.28752 83 86 -0.21690 84 86 0.38455 84 88 0.12294 85 87 0.26766 85 88 -0.30625 5 Singlet-A 5.5580 223.07 0.0502 0.000 81 86 -0.13373 82 86 -0.13963 82 90 0.10615 83 86 0.60116 84 86 0.18220 85 87 0.13711 6 Singlet-A 5.6199 220.61 0.0363 0.000 81 86 -0.13729 82 86 -0.11876 83 86 -0.17850 84 86 0.17724 84 87 -0.16569 84 88 0.10325 85 87 0.12606 85 88 0.54979 85 89 0.13976 7 Singlet-A 5.6934 217.77 0.2182 0.000 82 86 0.61143 83 86 0.14483 84 87 -0.16692 85 89 0.21430 8 Singlet-A 5.7447 215.83 0.0242 0.000 82 86 -0.15223 84 87 0.22394 85 89 0.61557 9 Singlet-A 5.9895 207.00 0.0972 0.000 82 86 0.13777 84 87 0.25905 85 88 0.16633 85 89 -0.12553 85 90 0.59176 10 Singlet-A 6.0506 204.91 0.1472 0.000 80 87 -0.19065 82 87 -0.19914 84 88 0.55651 85 87 -0.23274 PT54912.400S 2022-01-13T07:18:57.000 -24.73748 -19.09802 -14.40963 -14.34781 -14.34135 -10.31189 -10.29228 -10.21844 -10.21746 -10.21333 -10.19074 -10.18432 -10.17591 -10.17408 -10.17288 -10.17238 -10.17168 -10.16342 -10.16194 -10.15650 -10.15390 -10.14637 -10.14621 -1.28058 -1.07137 -1.04926 -0.94294 -0.86938 -0.85789 -0.81519 -0.81281 -0.77752 -0.75297 -0.74563 -0.73092 -0.70222 -0.67472 -0.67235 -0.64763 -0.63149 -0.62737 -0.60707 -0.58697 -0.57447 -0.56221 -0.55059 -0.53705 -0.52831 -0.50523 -0.49737 -0.47826 -0.47209 -0.46858 -0.46305 -0.45931 -0.44115 -0.43443 -0.43273 -0.42916 -0.42542 -0.42285 -0.41664 -0.41060 -0.39831 -0.39433 -0.38935 -0.38446 -0.38415 -0.37723 -0.37480 -0.36848 -0.36351 -0.35430 -0.33756 -0.33312 -0.31584 -0.31299 -0.31026 -0.30844 -0.29565 -0.27824 -0.26496 -0.26314 -0.25060 -0.23625 -0.03370 -0.01563 -0.00646 -0.00245 0.00482 0.01193 0.01582 0.01945 0.02597 0.02970 0.03534 0.03928 0.04197 0.04636 0.04978 0.05155 0.05482 0.05695 0.06290 0.06755 0.07333 0.07408 0.07508 0.07750 0.07839 0.08470 0.08693 0.09242 0.09560 0.09650 0.09945 0.10554 0.10979 0.11049 0.11472 0.11698 0.12163 0.12531 0.12598 0.12858 0.13153 0.13325 0.13893 0.13994 0.14503 0.14966 0.15104 0.15339 0.15619 0.16194 0.16456 0.16847 0.17202 0.17461 0.17826 0.17888 0.18187 0.18212 0.18504 0.18626 0.19135 0.19588 0.19854 0.19973 0.20128 0.20407 0.20729 0.21128 0.21295 0.21680 0.21832 0.21975 0.22130 0.22353 0.22581 0.22805 0.22910 0.23406 0.23732 0.24058 0.24301 0.24491 0.24665 0.24818 0.25066 0.25372 0.25648 0.25950 0.26039 0.26409 0.26635 0.26825 0.27102 0.27332 0.27769 0.28044 0.28361 0.28695 0.29222 0.29403 0.29646 0.29744 0.30557 0.30802 0.31413 0.31625 0.32440 0.32781 0.33096 0.33362 0.33624 0.33986 0.34182 0.34416 0.35255 0.35285 0.35564 0.35924 0.36720 0.36775 0.36976 0.37519 0.37821 0.38535 0.39065 0.39141 0.39664 0.40273 0.40951 0.41907 0.42310 0.42417 0.43182 0.43774 0.44017 0.44693 0.45134 0.45856 0.46699 0.47057 0.47848 0.48747 0.49001 0.49510 0.49746 0.51566 0.51890 0.52391 0.53455 0.53533 0.54424 0.54988 0.55031 0.55811 0.56372 0.56431 0.57530 0.58088 0.58596 0.59056 0.59487 0.60243 0.60846 0.61373 0.61749 0.61999 0.62824 0.63614 0.63976 0.64238 0.64759 0.65413 0.65519 0.65943 0.66466 0.67197 0.68157 0.68574 0.69041 0.69279 0.69816 0.70340 0.70602 0.71033 0.71644 0.72156 0.72463 0.72653 0.72952 0.73473 0.73966 0.74599 0.74890 0.75160 0.75889 0.76218 0.76820 0.77460 0.77639 0.78250 0.78789 0.78963 0.79698 0.80287 0.80609 0.81745 0.82093 0.82796 0.83071 0.83800 0.84398 0.84493 0.85042 0.86286 0.86537 0.86717 0.87750 0.89159 0.89549 0.90691 0.91205 0.91671 0.93185 0.94060 0.94807 0.95316 0.96472 0.96797 0.97423 0.97996 0.99097 0.99797 1.02274 1.02448 1.03119 1.04811 1.05531 1.06243 1.07124 1.07232 1.07464 1.07957 1.09050 1.09639 1.10792 1.11339 1.12510 1.13909 1.14405 1.14860 1.15840 1.16555 1.17089 1.18665 1.19411 1.19883 1.22936 1.24272 1.25588 1.26376 1.27908 1.28509 1.30028 1.31254 1.32592 1.33248 1.33462 1.35408 1.35468 1.37912 1.40067 1.41910 1.42135 1.43807 1.44324 1.44832 1.46562 1.46993 1.47633 1.47698 1.48692 1.48953 1.49173 1.49648 1.50605 1.51259 1.51871 1.52438 1.52969 1.54375 1.55094 1.55762 1.56229 1.56381 1.56741 1.57454 1.57756 1.58095 1.58700 1.59064 1.59554 1.60627 1.61569 1.62052 1.62242 1.62932 1.63342 1.63624 1.64114 1.65748 1.66172 1.66353 1.67151 1.67694 1.68998 1.69277 1.69841 1.70285 1.71195 1.72251 1.73548 1.73773 1.73984 1.75384 1.75909 1.77199 1.77715 1.78006 1.78415 1.79399 1.79761 1.80704 1.81054 1.81746 1.82888 1.84009 1.85817 1.86654 1.87850 1.88697 1.89982 1.90287 1.91419 1.91866 1.92416 1.94418 1.94667 1.95770 1.97457 1.97799 1.98213 1.98998 1.99093 2.00156 2.00964 2.01347 2.01972 2.03665 2.05797 2.06115 2.06348 2.07752 2.07959 2.09054 2.09663 2.11349 2.12140 2.13261 2.14269 2.15353 2.16134 2.16943 2.17865 2.18657 2.19119 2.19801 2.20738 2.21624 2.24402 2.24884 2.25916 2.27640 2.30782 2.32418 2.33200 2.35284 2.36130 2.37399 2.40184 2.41362 2.41552 2.43185 2.43931 2.44473 2.44547 2.46116 2.46981 2.47838 2.48263 2.49689 2.50042 2.50516 2.51842 2.52589 2.52828 2.53504 2.54530 2.54913 2.55375 2.56954 2.56993 2.57939 2.58361 2.58972 2.59751 2.60817 2.61403 2.62163 2.62428 2.63907 2.64097 2.65122 2.66577 2.67414 2.69304 2.69835 2.71386 2.72047 2.72678 2.72830 2.73332 2.74019 2.75626 2.75723 2.76354 2.77169 2.77333 2.78689 2.79638 2.79954 2.81491 2.83260 2.84165 2.85161 2.86359 2.87031 2.88433 2.88577 2.89033 2.90243 2.91461 2.92413 2.93239 2.94072 2.95346 2.96004 2.97613 2.98660 2.99061 3.00009 3.01736 3.02479 3.03304 3.04040 3.05667 3.06605 3.07873 3.10364 3.13965 3.16841 3.19231 3.19775 3.21587 3.23259 3.24443 3.24898 3.29439 3.34706 3.35512 3.37470 3.38950 3.39637 3.42693 3.44711 3.46362 3.49169 3.53163 3.55258 3.58065 3.59644 3.64001 3.70651 3.72708 3.74491 3.75955 3.76429 3.78979 3.79747 3.80318 3.81097 3.81545 3.82750 3.84426 3.85091 3.86325 3.86848 3.88492 3.93377 3.93746 3.95989 3.97904 3.99925 4.01998 4.04735 4.06170 4.08000 4.10239 4.14561 4.14794 4.19932 4.25934 4.27112 4.32437 4.37246 4.40028 4.41130 4.58904 4.84396 4.86184 4.90166 5.03299 5.11414 5.15359 5.34491 5.43073 5.84477 6.31932 6.48329 6.77941 23.61871 23.69438 23.84368 23.88044 23.90774 23.91613 23.93452 23.95464 23.96739 23.98153 23.98535 23.99313 23.99798 24.01549 24.07560 24.08120 24.10416 24.19603 35.52403 35.57889 35.66586 50.07242 66.79009 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 F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.174017 -0.396864 -0.019067 0.076927 -0.224504 0.172995 -0.625537 0.316321 0.796361 -0.621808 -0.699915 -0.536311 0.151657 -0.370181 -0.087766 -0.511193 -0.137772 -0.400298 1.125744 -0.526066 -0.259864 -0.715806 -0.264279 0.115775 0.146414 0.145857 0.146574 0.150580 0.151816 0.161300 0.123919 0.146502 0.157450 0.148291 0.149287 0.145558 0.153290 0.157652 0.306668 0.155436 0.157153 0.179796 0.183068 0.166452 0.183879 0.200288 0.198239 -0.00000 -0.9555 -3.2762 -5.4984 6.4714 -125.9136 -138.0785 -140.2938 4.0119 12.1958 0.9103 8.8484 -3.3165 -5.5318 4.0119 12.1958 0.9103 -15.4926 10.2756 -27.9290 -6.5181 -15.1572 -68.7694 -51.6792 -13.6931 -12.6802 -4.7815 -6388.8902 -2187.4933 -1733.4784 174.2102 405.1423 70.3713 47.0181 66.6502 26.4363 -1429.6645 -1328.2283 -707.9111 95.4191 41.0670 -3.6403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS20 APULGAR 2022-01-13T00:00:00.000 0 Electronic spectrum penfluten CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.0579697 RMSD=3.351e-09 PG=C01 [X(C18H24F1N3O1)] 0 -1.9522854824 0.8793218931 2.0978856227 0 -0.4855973202 -1.8434561398 -1.040946781 0 0.2064172061 -0.694070012 0.806241292 0 -3.8475081849 0.6447131549 0.7872775746 0 -4.2612636199 -0.000685391 -0.3448628533 0 2.2678729556 1.4086618035 0.6756966454 0 2.4481744561 1.9646750993 -0.7572169754 0 1.4566474994 1.4312153864 -1.8074268995 0 2.5827578052 -0.0822024728 0.7144603338 0 3.1122752257 2.2112708355 1.6789691751 0 0.0448650754 1.9960184235 -1.5993321966 0 1.9530298612 1.7523307371 -3.2225214869 0 1.5806069496 -1.0684987411 0.7442210991 0 3.9140759119 -0.5190289174 0.661062136 0 1.9068666025 -2.4284731177 0.7233242352 0 4.2446689201 -1.8703202678 0.6287446344 0 3.2347501353 -2.8323579332 0.6589266113 0 -0.7364576914 -1.0742754045 -0.10918395 0 -2.0815451151 -0.5080977255 0.0698043917 0 -3.2122966894 -0.6908444629 -0.782635299 0 -2.5701479596 0.3538413976 1.0387745323 0 -3.3107844176 -1.5089590668 -2.0254323807 0 -4.7576440507 1.4864287842 1.5471903647 0 1.2238005735 1.5558274024 0.9578620349 0 3.4729226106 1.7425983165 -1.0781744131 0 2.3647390879 3.0586866134 -0.7191234628 0 1.406348867 0.3402143417 -1.7119814234 0 2.7690695589 3.2496959257 1.7104571337 0 3.0311387199 1.7962685487 2.6879884438 0 4.1707857445 2.2241024192 1.4040297317 0 -0.3353922538 1.804713137 -0.5932214524 0 0.0389486381 3.081182655 -1.7571819341 0 -0.6629854433 1.5515270358 -2.3056759966 0 2.9283489141 1.2939272165 -3.4154111586 0 2.0573889758 2.8347895294 -3.36410479 0 1.2536716286 1.3836705084 -3.980053638 0 4.7093567473 0.2166445518 0.6275032784 0 1.1095728428 -3.1604807225 0.7564579448 0 -0.0367320148 0.0274452572 1.4688911874 0 5.2856703218 -2.1710906591 0.5804429249 0 3.4784034123 -3.8887814402 0.6391006213 0 -2.5881146043 -1.1701660603 -2.7717941503 0 -3.092114135 -2.5597593429 -1.8211569237 0 -4.3175176767 -1.4276465291 -2.4404519575 0 -4.2115451389 1.9424000048 2.3712306314 0 -5.1547120888 2.2660540497 0.8962659042 0 -5.5752226005 0.8802873264 1.9401148354 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9523,.8793,2.0979;-.4856,-1.8435,-1.0409;.2064,-.6941,.8062;-3.8475,.6447,.7873;-4.2613,-.0007,-.3449;2.2679,1.4087,.6757;2.4482,1.9647,-.7572;1.4566,1.4312,-1.8074;2.5828,-.0822,.7145;3.1123,2.2113,1.679;.0449,1.996,-1.5993;1.953,1.7523,-3.2225;1.5806,-1.0685,.7442;3.9141,-.519,.6611;1.9069,-2.4285,.7233;4.2447,-1.8703,.6287;3.2348,-2.8324,.6589;-.7365,-1.0743,-.1092;-2.0815,-.5081,.0698;-3.2123,-.6908,-.7826;-2.5701,.3538,1.0388;-3.3108,-1.509,-2.0254;-4.7576,1.4864,1.5472;1.2238,1.5558,.9579;3.4729,1.7426,-1.0782;2.3647,3.0587,-.7191;1.4063,.3402,-1.712;2.7691,3.2497,1.7105;3.0311,1.7963,2.688;4.1708,2.2241,1.404;-.3354,1.8047,-.5932;.0389,3.0812,-1.7572;-.663,1.5515,-2.3057;2.9283,1.2939,-3.4154;2.0574,2.8348,-3.3641;1.2537,1.3837,-3.9801;4.7094,.2166,.6275;1.1096,-3.1605,.7565;-.0367,.0274,1.4689;5.2857,-2.1711,.5804;3.4784,-3.8888,.6391;-2.5881,-1.1702,-2.7718;-3.0921,-2.5598,-1.8212;-4.3175,-1.4276,-2.4405;-4.2115,1.9424,2.3712;-5.1547,2.2661,.8963;-5.5752,.8803,1.9401; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point penfluten CONF3 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1251 A 1113 A 1113 1598 1251 85 85 2018.9588948601 47 47 47 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 -0.0530037566 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.406468 0.000000 2.967137 2.282997 0.000000 2.316161 4.564629 4.269310 0.000000 3.474595 4.258637 4.665404 1.367287 0.000000 4.484703 4.593989 2.947562 6.163924 6.757028 0.000000 5.356645 4.815536 3.812978 6.615390 7.003516 1.547547 0.000000 5.213145 3.883720 3.593212 5.956941 6.073215 2.612374 1.539690 0.000000 4.837873 3.949465 2.455565 6.471633 6.925997 1.524248 2.524610 3.149361 0.000000 5.253509 6.064935 4.200794 7.189423 7.959756 1.537450 2.537093 3.937581 2.543754 0.000000 4.347993 3.915961 3.612403 4.761565 4.909507 3.234580 2.546770 1.534743 4.014167 4.494730 0.000000 6.657354 4.861672 5.026576 7.138035 7.069047 3.925983 2.523487 1.533624 4.388838 5.057577 2.516986 0.000000 4.255319 2.838412 1.425637 5.692221 6.037697 2.571644 3.493871 3.574191 1.406404 3.738536 4.152350 4.881683 0.000000 6.199520 4.899803 3.714626 7.849358 8.253287 2.534993 3.213902 3.991973 1.402169 3.022177 5.138642 4.907851 2.398731 0.000000 5.265357 3.029650 2.430341 6.523909 6.714239 3.854374 4.667416 4.637305 2.441699 4.888097 5.332721 5.748996 1.398718 2.771054 0.000000 6.936941 5.016374 4.209816 8.475486 8.763238 3.829053 4.455948 4.960659 2.442675 4.364020 6.127908 5.762591 2.784507 1.391519 2.405369 0.000000 6.538540 4.208145 3.710091 7.890810 8.075654 4.349871 5.063170 5.236660 2.826930 5.147201 6.211950 6.142297 2.419641 2.411012 1.389440 1.395121 0.000000 3.188406 1.233998 1.368054 3.665679 3.692208 3.975804 4.449387 3.737810 3.560869 5.367034 3.501101 4.991585 2.469235 4.746477 3.084491 5.098024 4.410367 0.000000 2.460641 2.358813 2.410746 2.227637 2.276091 4.791504 5.226560 4.450139 4.727863 6.079486 3.684866 5.676860 3.765667 6.024714 4.474635 6.495310 5.832002 1.470325 0.000000 3.514321 2.971553 3.769900 2.156811 1.329773 6.047059 6.252469 5.229950 6.016178 7.381191 4.300620 6.213111 5.044387 7.273168 5.611871 7.680462 6.944681 2.594289 1.427813 0.000000 1.334017 3.674059 2.976828 1.333981 2.213597 4.964969 5.568117 5.047443 5.181482 6.012473 4.061360 6.369737 4.397565 6.553604 5.280572 7.180303 6.632721 2.592247 1.385848 2.195736 0.000000 4.954912 3.010446 4.588369 3.582976 2.450023 6.850549 6.843984 5.605404 6.654058 8.295685 4.871018 6.306883 5.638324 7.771475 5.968672 8.016241 7.197304 3.238536 2.627312 1.491159 3.661684 0.000000 2.922650 6.003080 5.472247 1.454063 2.457187 7.079791 7.580424 7.062147 7.552188 7.904327 5.764059 8.237354 6.880831 8.944597 7.773089 9.651577 9.127940 5.046853 3.649974 3.543544 2.515230 4.881535 0.000000 3.441633 4.297954 2.473883 5.155327 5.848568 1.091495 2.146566 2.777871 2.142230 2.125074 2.850070 4.248058 2.657074 3.410381 4.049227 4.579569 4.836264 3.449441 3.996717 5.268380 3.980623 6.233412 6.010807 0.000000 6.345509 5.341447 4.489814 7.633739 7.962061 2.154001 1.096559 2.166595 2.708474 2.819851 3.476695 2.628382 3.847629 2.886956 4.805805 4.069686 4.899436 5.156802 6.102098 7.120474 6.552009 7.582124 8.642939 3.039552 0.000000 5.596595 5.679700 4.590019 6.832900 7.307786 2.162750 1.097850 2.158170 3.459462 2.650995 2.699231 2.853607 4.448584 4.135868 5.692032 5.444813 6.112311 5.202963 5.754459 6.720591 5.895719 7.401446 7.637834 2.524402 1.757577 0.000000 5.107460 2.966170 2.975067 5.825979 5.840125 2.754053 2.153102 1.096323 2.729468 4.231972 2.146629 2.138846 2.836859 3.557855 3.721137 4.292030 4.362278 3.026774 4.007468 4.822723 4.835222 5.076322 7.066174 2.939235 2.576649 3.048667 0.000000 5.297166 6.641030 4.789372 7.170586 8.013420 2.170561 2.800655 4.171910 3.482566 1.094124 4.466285 5.219416 4.581797 4.076218 5.827472 5.437100 6.189827 5.856325 6.351474 7.584201 6.111004 8.577079 7.732217 2.413182 3.247032 2.470391 4.694164 0.000000 5.101326 6.286492 4.209728 7.228732 8.099775 2.186809 3.498235 4.777138 2.761252 1.094043 5.228656 6.008192 3.753554 3.201345 4.792946 4.376873 5.057938 5.500816 6.189065 7.563825 6.014559 8.565095 7.877979 2.513488 3.792366 3.694076 4.911188 1.771073 0.000000 6.307287 6.648673 4.958760 8.195602 8.894254 2.194650 2.775911 4.278863 2.883814 1.093710 5.108368 5.152280 4.240943 2.853536 5.218731 4.167832 5.196069 6.103290 6.952461 8.233367 7.005103 9.037193 8.959995 3.054567 2.623013 2.909659 4.571725 1.763675 1.769290 0.000000 3.273034 3.678608 2.914785 3.947953 4.328234 2.923012 2.792978 2.196634 3.712961 4.149042 1.092452 3.486092 3.703397 5.003097 4.967986 5.998002 5.984665 2.946815 2.972835 3.813170 3.124512 4.678099 4.923310 2.213343 3.839570 2.979767 2.535753 4.127056 4.701057 4.946771 0.000000 4.865671 5.004019 4.566368 5.245494 5.475800 3.699233 2.837409 2.175956 4.752577 4.691398 1.096601 2.752594 5.084642 5.816016 6.324424 6.920846 7.142877 4.537068 4.551627 5.074301 4.697143 5.688767 6.038991 3.331973 3.747671 2.547032 3.063451 4.416614 5.510331 5.272563 1.767572 0.000000 4.637403 3.627247 3.934793 4.530989 4.381981 4.183172 3.499676 2.180727 4.724949 5.528585 1.094325 2.779292 4.604358 5.834229 5.623112 6.663703 6.572645 3.424152 3.449242 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3.181200 5.153809 1.090977 6.902745 9.577191 8.652165 7.897584 8.677214 8.687220 9.852812 5.893062 7.073391 6.527433 10.058006 9.497978 9.051828 10.389222 7.900338 5.623546 11.363037 10.315270 5.943842 5.669825 5.108595 1.781449 1.785161 0.000000 C18H24FN3O 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 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0416,-.2011,-2.1977;-.4586,1.6,1.4992;.1821,.9181,-.5832;-3.9229,-.225,-.8469;-4.3076,.1354,.4147;2.1566,-1.23,-1.0022;2.3172,-2.1302,.2463;1.3505,-1.8355,1.4078;2.5318,.2106,-.6746;2.9655,-1.7912,-2.1831;-.0836,-2.2758,1.0836;1.8364,-2.5162,2.6933;1.5705,1.2117,-.4472;3.8799,.5685,-.531;1.9519,2.5104,-.0944;4.2652,1.8557,-.1693;3.2952,2.8338,.0518;-.7425,1.096,.4092;-2.1099,.6446,.112;-3.2305,.6542,.9969;-2.6353,.0692,-1.0341;-3.2929,1.1421,2.4046;-4.8681,-.8161,-1.7803;1.1068,-1.2619,-1.2993;3.3508,-2.0346,.5997;2.1892,-3.1766,-.0604;1.3444,-.7537,1.5859;2.5803,-2.7753,-2.4664;2.8991,-1.1363,-3.0569;4.0232,-1.9129,-1.9327;-.4579,-1.8265,.1608;-.1333,-3.3651,.968;-.7712,-1.9929,1.8865;2.83,-2.1582,2.9817;1.8969,-3.6032,2.5613;1.1543,-2.3198,3.5269;4.6446,-.1829,-.6902;1.185,3.2582,.0644;-.0916,.3933,-1.4008;5.3177,2.0945,-.0607;3.5817,3.8421,.3295;-2.583,.6011,3.035;-3.0321,2.2014,2.464;-4.3012,.9997,2.7988;-4.3428,-1.0746,-2.6982;-5.2952,-1.7167,-1.3378;-5.6612,-.1002,-2.0011; 0.3829667 0.1664944 0.1582975 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= 1113 RedAO= T EigKep= 1.26D-06 NBF= 1113 NBsUse= 1108 1.00D-06 EigRej= 8.66D-07 NBFU= 1108 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= 1240 1240 1240 1240 1240 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.06437459143 -1040.12648492625 -0.062110334825 -1040.12650593158 -0.000021005330 -1040.12674721262 -0.000241281040 -1040.12677622587 -0.000029013252 -1040.12677976266 -0.000003536787 -1040.12678014143 -0.000000378770 -1040.12678016789 -0.000000026464 -1040.12678017075 -0.000000002859 -1040.12678017103 -0.000000000279 -1040.12678017112 -0.000000000089 -1040.12678017 11 1.035271421885e+03 -6.461609933075e+03 2.367305497610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771711932 LenY= 3770145680 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. 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0.94133 0.94664 0.95145 0.95467 0.96218 0.96770 0.97008 0.97246 0.98447 0.99168 0.99740 0.99999 1.00450 1.01320 1.01591 1.02413 1.02910 1.02989 1.03296 1.04004 1.04878 1.05431 1.05490 1.05889 1.06419 1.06919 1.07720 1.07845 1.08162 1.08653 1.09145 1.09904 1.10120 1.10681 1.10879 1.11693 1.12292 1.12488 1.12721 1.13339 1.13743 1.14137 1.14467 1.15019 1.15516 1.15970 1.16274 1.16782 1.17114 1.17241 1.18088 1.18712 1.19633 1.19657 1.19869 1.20384 1.20576 1.21123 1.21278 1.21794 1.22049 1.23167 1.23478 1.23695 1.24193 1.24634 1.25213 1.25442 1.26223 1.26808 1.27155 1.27527 1.28027 1.28073 1.28597 1.28835 1.29673 1.30000 1.30261 1.30707 1.31194 1.31457 1.32103 1.32929 1.33571 1.33845 1.34243 1.34632 1.35192 1.35331 1.36410 1.36630 1.36869 1.36944 1.37700 1.38459 1.38715 1.39284 1.39437 1.40101 1.40594 1.40870 1.41742 1.41994 1.42231 1.42934 1.43155 1.43876 1.44329 1.44521 1.44953 1.45140 1.45445 1.46071 1.47056 1.47403 1.47696 1.48003 1.48284 1.48915 1.49358 1.49954 1.50228 1.50920 1.51406 1.52040 1.52323 1.52947 1.53131 1.53493 1.53985 1.54617 1.55035 1.55236 1.55710 1.56896 1.57344 1.57732 1.58049 1.58338 1.58653 1.60271 1.60401 1.61742 1.62255 1.62452 1.63324 1.64124 1.65077 1.65446 1.65755 1.66132 1.66774 1.67148 1.67557 1.67931 1.68677 1.69879 1.70678 1.71249 1.71692 1.72610 1.72908 1.74186 1.75170 1.76585 1.77072 1.77491 1.78255 1.79225 1.79882 1.80519 1.81826 1.82469 1.83197 1.85269 1.85816 1.86912 1.87270 1.88913 1.89134 1.89536 1.91087 1.92117 1.92565 1.93997 1.94249 1.94840 1.95523 1.96183 1.97030 1.97980 1.98350 1.99091 1.99173 2.00531 2.01424 2.02340 2.02668 2.03447 2.03844 2.04439 2.05019 2.05282 2.05984 2.06241 2.06541 2.07808 2.08388 2.08736 2.09241 2.10298 2.11284 2.11795 2.12754 2.13461 2.14555 2.15302 2.16115 2.16656 2.18301 2.18948 2.20010 2.20982 2.21486 2.22387 2.23417 2.23984 2.24419 2.25314 2.26427 2.27767 2.28115 2.30248 2.30565 2.32493 2.33601 2.34339 2.37151 2.37614 2.38217 2.38912 2.39680 2.40173 2.41216 2.41818 2.42304 2.44019 2.45520 2.46022 2.46732 2.47655 2.48520 2.49520 2.50619 2.52152 2.52570 2.54426 2.54820 2.56488 2.57078 2.58098 2.61113 2.64244 2.65548 2.66734 2.68585 2.69176 2.70585 2.71378 2.73325 2.74580 2.75331 2.76655 2.77749 2.78357 2.79183 2.79354 2.80240 2.80860 2.81470 2.81729 2.82676 2.83467 2.84865 2.85159 2.85953 2.86502 2.87375 2.87880 2.89114 2.89273 2.90510 2.90776 2.91118 2.91446 2.91644 2.92507 2.93388 2.93447 2.93770 2.94987 2.95253 2.95706 2.96162 2.96630 2.96745 2.97637 2.98365 2.99546 3.00111 3.00895 3.01109 3.01776 3.02589 3.03623 3.04917 3.05582 3.05988 3.07824 3.08569 3.09015 3.09890 3.09979 3.10987 3.11820 3.13467 3.13769 3.15125 3.16098 3.16905 3.18261 3.18988 3.19340 3.19771 3.20832 3.21339 3.22171 3.22247 3.22963 3.23022 3.23602 3.23751 3.24712 3.25254 3.25511 3.26611 3.27270 3.27848 3.28747 3.29016 3.29529 3.29850 3.31092 3.31512 3.31689 3.32444 3.32721 3.33081 3.34080 3.34705 3.35262 3.37044 3.37439 3.38001 3.38430 3.39410 3.40718 3.41090 3.41707 3.42054 3.42665 3.43819 3.43894 3.44334 3.45935 3.46727 3.47072 3.48180 3.49378 3.49774 3.50318 3.50998 3.51351 3.52785 3.53470 3.54554 3.55502 3.56302 3.56886 3.57502 3.58276 3.58519 3.60312 3.61113 3.61720 3.62343 3.63524 3.64154 3.65116 3.65971 3.67258 3.68774 3.69535 3.70073 3.70307 3.71937 3.73603 3.73732 3.75792 3.76799 3.77397 3.77741 3.79056 3.79556 3.80349 3.81461 3.82159 3.83635 3.84571 3.85558 3.86345 3.88070 3.89972 3.90213 3.90961 3.91372 3.92277 3.92718 3.94977 3.95172 3.95536 3.96390 3.97670 3.99654 4.00500 4.01065 4.02792 4.03017 4.04294 4.04636 4.06744 4.08506 4.09040 4.09275 4.11785 4.12283 4.13551 4.14208 4.16367 4.18018 4.19039 4.20030 4.21014 4.22239 4.22621 4.23893 4.24462 4.24619 4.25863 4.26762 4.27261 4.28245 4.29534 4.29925 4.30620 4.32655 4.33400 4.33773 4.34383 4.34848 4.35429 4.36303 4.37095 4.37283 4.37595 4.38068 4.38519 4.38895 4.39348 4.39803 4.40330 4.40534 4.41569 4.41879 4.43371 4.43831 4.44113 4.44521 4.45285 4.46372 4.46566 4.48454 4.48686 4.49192 4.50329 4.50752 4.51381 4.51594 4.52750 4.54112 4.54832 4.56506 4.56781 4.57773 4.58874 4.59220 4.60416 4.61528 4.62185 4.62844 4.64591 4.65548 4.65941 4.66333 4.68011 4.68849 4.69514 4.70420 4.71190 4.72083 4.72636 4.72871 4.74180 4.74342 4.76481 4.78576 4.79499 4.79952 4.81796 4.82643 4.83490 4.84457 4.84753 4.85939 4.86616 4.88639 4.89410 4.91107 4.91590 4.93104 4.96014 4.96247 4.98017 5.00388 5.01548 5.02933 5.03982 5.04510 5.08580 5.09349 5.13693 5.17555 5.18567 5.20046 5.20906 5.25207 5.28859 5.33043 5.36595 5.38521 5.39887 5.44515 5.46534 5.48039 5.51341 5.51527 5.54602 5.60424 5.61097 5.63957 5.69019 5.73269 5.74149 5.75466 5.76940 5.77029 5.79758 5.81001 5.81812 5.82503 5.82904 5.84076 5.84917 5.86036 5.86532 5.87881 5.89378 5.90992 5.92981 5.95442 5.98313 6.02038 6.09526 6.11174 6.15972 6.27236 6.31642 6.35767 6.41218 6.50001 6.58835 6.59887 6.61808 6.66255 6.76122 6.76399 6.82652 6.91899 6.95678 6.98706 7.01449 7.10641 7.16551 7.16929 7.18383 7.20882 7.21076 7.22148 7.24949 7.25282 7.26935 7.28697 7.29226 7.30213 7.31047 7.32484 7.33040 7.33840 7.34427 7.35553 7.36292 7.37032 7.37581 7.39565 7.41029 7.42787 7.43569 7.46673 7.47523 7.48420 7.49582 7.51328 7.53808 7.54853 7.57963 7.58603 7.60099 7.60832 7.63468 7.63862 7.65491 7.68150 7.70948 7.71596 7.71946 7.74698 7.76601 7.78072 7.79335 7.79570 7.80702 7.84675 7.87782 7.88180 7.89210 7.90488 7.93353 7.95813 7.96284 7.98209 7.98751 7.99862 8.01453 8.02849 8.03342 8.04371 8.07858 8.09443 8.09953 8.10276 8.16502 8.16808 8.20859 8.24230 8.26531 8.28800 8.29796 8.32115 8.36695 8.39092 8.40589 8.41935 8.45318 8.49298 8.50281 8.53424 8.62535 8.72864 8.76457 8.79448 8.89536 8.94965 9.39276 10.17024 10.45928 10.49034 10.49297 10.59859 10.68694 10.74616 10.78434 10.89039 10.98259 11.05802 11.24510 11.39416 11.45012 12.21222 14.46245 14.54954 14.69142 14.88001 15.13369 19.30571 19.38092 19.39305 19.48138 19.75207 24.11241 24.30569 24.38210 24.38784 24.42777 24.43595 24.48007 24.54969 24.55747 24.71645 24.96856 24.98842 25.14555 25.23819 25.36279 25.41814 25.49549 25.78939 36.17443 36.18292 36.22056 50.47777 67.03221 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 F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.519593 -0.850197 -0.739784 -0.580185 -0.734572 -0.035483 -0.292953 -0.153647 0.734303 -0.537398 -0.685876 -0.290765 0.237362 -0.348951 -0.056193 -0.488930 -0.211105 0.675011 0.661977 0.344033 0.435263 -0.443210 -0.060494 0.140619 0.147973 0.141616 0.168621 0.151412 0.147642 0.172834 0.173396 0.153527 0.163978 0.152093 0.152195 0.144869 0.151960 0.150428 0.305642 0.150848 0.151532 0.184380 0.183042 0.155340 0.171500 0.164327 0.161615 -0.00000 -0.9979 -3.2725 -5.5172 6.4919 -126.1522 -137.9671 -139.8533 3.8761 12.1616 0.8148 8.5053 -3.3096 -5.1958 3.8761 12.1616 0.8148 -18.0928 9.9071 -28.9355 -7.4526 -15.2565 -67.9751 -51.3646 -13.2165 -12.8661 -4.6664 -6393.8834 -2189.2185 -1731.5530 168.6539 399.9175 67.4099 46.0537 68.4951 26.3136 -1430.9447 -1328.6910 -707.2288 93.0882 40.8052 -2.3391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS20 APULGAR 2022-01-13T00:00:00.000 0 Single Point penfluten CONF3octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.1267802 RMSD=4.460e-09 Dipole=-0.3158248,1.7994886,1.7847903 Quadrupole=5.8656782,-1.83262,-4.0330582,-5.3623936,-8.0531237,0.5337022 PG=C01 [X(C18H24F1N3O1)] 0 -1.9522854824 0.8793218931 2.0978856227 0 -0.4855973202 -1.8434561398 -1.040946781 0 0.2064172061 -0.694070012 0.806241292 0 -3.8475081849 0.6447131549 0.7872775746 0 -4.2612636199 -0.000685391 -0.3448628533 0 2.2678729556 1.4086618035 0.6756966454 0 2.4481744561 1.9646750993 -0.7572169754 0 1.4566474994 1.4312153864 -1.8074268995 0 2.5827578052 -0.0822024728 0.7144603338 0 3.1122752257 2.2112708355 1.6789691751 0 0.0448650754 1.9960184235 -1.5993321966 0 1.9530298612 1.7523307371 -3.2225214869 0 1.5806069496 -1.0684987411 0.7442210991 0 3.9140759119 -0.5190289174 0.661062136 0 1.9068666025 -2.4284731177 0.7233242352 0 4.2446689201 -1.8703202678 0.6287446344 0 3.2347501353 -2.8323579332 0.6589266113 0 -0.7364576914 -1.0742754045 -0.10918395 0 -2.0815451151 -0.5080977255 0.0698043917 0 -3.2122966894 -0.6908444629 -0.782635299 0 -2.5701479596 0.3538413976 1.0387745323 0 -3.3107844176 -1.5089590668 -2.0254323807 0 -4.7576440507 1.4864287842 1.5471903647 0 1.2238005735 1.5558274024 0.9578620349 0 3.4729226106 1.7425983165 -1.0781744131 0 2.3647390879 3.0586866134 -0.7191234628 0 1.406348867 0.3402143417 -1.7119814234 0 2.7690695589 3.2496959257 1.7104571337 0 3.0311387199 1.7962685487 2.6879884438 0 4.1707857445 2.2241024192 1.4040297317 0 -0.3353922538 1.804713137 -0.5932214524 0 0.0389486381 3.081182655 -1.7571819341 0 -0.6629854433 1.5515270358 -2.3056759966 0 2.9283489141 1.2939272165 -3.4154111586 0 2.0573889758 2.8347895294 -3.36410479 0 1.2536716286 1.3836705084 -3.980053638 0 4.7093567473 0.2166445518 0.6275032784 0 1.1095728428 -3.1604807225 0.7564579448 0 -0.0367320148 0.0274452572 1.4688911874 0 5.2856703218 -2.1710906591 0.5804429249 0 3.4784034123 -3.8887814402 0.6391006213 0 -2.5881146043 -1.1701660603 -2.7717941503 0 -3.092114135 -2.5597593429 -1.8211569237 0 -4.3175176767 -1.4276465291 -2.4404519575 0 -4.2115451389 1.9424000048 2.3712306314 0 -5.1547120888 2.2660540497 0.8962659042 0 -5.5752226005 0.8802873264 1.9401148354