Gaussian 16 GINC-CIBELES2-244 PAULAPLA Optimization bitertanol_RR CONF59 octanol EM64L-G16RevC.01 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 90 90 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H23N3O2)] C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 314.2328999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5693,-1.0416,-1.6256;-1.0516,-1.0365,-.599;-2.0683,.9793,-.016;-2.3639,1.5042,-1.2105;-1.99,3.1257,.2816;-4.6242,-.7735,.584;-3.3655,-1.1409,-.2417;-2.0555,-.4547,.1829;-4.3336,-.9159,2.0793;-5.1683,.6286,.2999;-5.7092,-1.7884,.2054;.261,-.7907,-.3528;-1.8453,1.962,.8637;.7642,-.2215,.8102;1.1393,-1.1784,-1.3613;-2.3075,2.7911,-.985;3.0266,-.4148,-.051;2.1334,-.0348,.9461;2.4999,-.999,-1.2053;4.48,-.2096,.1035;4.9813,.9709,.6547;5.3866,-1.1909,-.3017;6.3476,1.1643,.7959;6.7526,-.9978,-.16;7.2392,.1809,.3892;-3.1777,-2.2026,-.0402;-1.8877,-.6232,1.2497;-5.26,-.8368,2.6513;-3.8883,-1.8847,2.3198;-3.6679,-.1384,2.4601;-6.1305,.7522,.8013;-5.3463,.7988,-.7631;-4.5272,1.4283,.6712;-5.9779,-1.724,-.8495;-6.6163,-1.6107,.786;-5.3901,-2.8142,.4054;-3.4807,-.1168,-1.8955;-1.594,1.7861,1.8984;.1283,.0615,1.6372;.748,-1.6174,-2.2704;-2.4976,3.5152,-1.7616;2.5031,.3978,1.8673;3.1589,-1.2962,-2.0116;4.2998,1.7573,.9556;5.0225,-2.1248,-.7127;6.7161,2.0912,1.2166;7.4383,-1.7749,-.4727;8.3053,.332,.4988; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508772/Gau-26316.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508772/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF59/opt #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 bitertanol_RR CONF59 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4023 0.9675 1.3991 1.3579 1.3378 1.4477 1.3376 1.3077 1.3093 1.3479 1.5495 1.5299 1.5305 1.5332 1.5387 1.0969 1.093 1.0916 1.0931 1.0921 1.092 1.0912 1.0902 1.0904 1.0916 1.0927 1.3891 1.3924 1.0791 1.3885 1.081 1.3812 1.0828 1.0787 1.3916 1.3968 1.4759 1.0828 1.0829 1.396 1.3961 1.3871 1.0833 1.3869 1.0833 1.3884 1.0825 1.3884 1.0825 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.2484 121.124 120.8796 109.6186 129.4839 102.8668 102.8958 110.1497 114.0222 106.6336 109.5243 108.3084 108.0001 113.0197 111.375 105.9494 116.0273 105.7059 103.601 109.9672 105.7357 111.7895 113.3484 106.7462 109.3462 110.135 112.0209 112.9743 107.1367 106.4405 107.8125 109.3767 112.4406 113.559 106.6096 106.183 108.2615 111.9744 110.4195 111.69 107.465 107.7279 107.3479 125.1799 115.342 119.4661 110.0091 123.3419 126.6465 119.6205 122.326 118.0313 120.2305 119.5372 120.2317 114.6093 121.929 123.4611 117.6623 121.2756 121.0621 121.7428 118.2725 119.9691 121.27 118.669 120.0395 120.8305 120.7533 118.416 120.7851 119.8479 119.3512 120.7976 119.8603 119.329 120.265 119.6231 120.1092 120.2563 119.6252 120.1167 119.48 120.2685 120.2515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 81.2243 -51.4847 -163.4779 66.3796 -170.9056 -52.0051 14.9036 -166.37 178.3958 -0.205 64.0861 -54.0206 -174.4642 -117.6216 124.2717 3.8281 0.1826 179.641 -178.2615 1.197 0.1672 179.8853 -0.0738 -179.5099 -0.0625 -179.7758 179.4906 -50.1052 64.0472 -56.9163 73.4879 -172.3596 62.178 -167.4178 -53.2654 -169.6804 -50.5488 71.4479 64.1485 -176.7199 -54.7232 -53.4118 65.7198 -172.2835 171.4936 53.2586 -70.1041 -64.5758 177.1893 53.8265 53.1774 -65.0575 171.5797 -62.6395 177.6543 58.282 178.8358 59.1296 -60.2427 60.3036 -59.4026 -178.775 -54.8021 65.7318 -175.3099 174.016 -65.4501 53.5082 58.6695 179.2035 -61.8382 179.3071 1.0574 0.6293 -177.6205 -178.7563 1.5164 0.0481 -179.6793 -0.5868 -179.1506 177.7377 -0.8262 -0.7958 -179.1134 178.9297 0.6121 -0.1379 178.402 179.9045 -1.5555 0.8306 179.1254 -179.2118 -0.917 -41.5305 138.6308 138.5134 -41.3253 -179.8116 -1.2645 0.0308 178.5778 179.8426 -1.4813 0.0002 178.6763 -0.029 179.3785 -178.5831 0.8244 -0.0331 179.479 -178.7161 0.7959 -0.0042 179.9656 -179.4088 0.561 0.035 -179.9349 -179.4747 0.5555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2142.1828259900 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.01D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.52D-07 NBFU= 685 Berny optimization. local minimum Step number 18 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00351 0.00353 0.00400 0.00474 0.00739 0.00955 0.01095 0.01481 0.01813 0.01829 0.01924 0.02026 0.02161 0.02185 0.02206 0.02207 0.02215 0.02224 0.02233 0.02235 0.02243 0.02248 0.02251 0.02253 0.02260 0.02279 0.02398 0.02495 0.02636 0.02652 0.02762 0.04223 0.04562 0.04953 0.05226 0.05254 0.05324 0.05349 0.05459 0.05585 0.05641 0.05683 0.05894 0.06392 0.06754 0.07870 0.09101 0.14802 0.15020 0.15483 0.15733 0.15956 0.15986 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16016 0.16031 0.16042 0.16059 0.16117 0.16255 0.16789 0.18790 0.19366 0.21902 0.21999 0.22008 0.22328 0.23113 0.23452 0.23966 0.24432 0.24618 0.24994 0.25054 0.26202 0.26618 0.27382 0.29026 0.29658 0.30291 0.33242 0.34027 0.34136 0.34462 0.34480 0.34515 0.34594 0.34628 0.34642 0.34713 0.34750 0.34911 0.35340 0.35602 0.35613 0.35636 0.35657 0.35669 0.35690 0.35708 0.35721 0.35868 0.36125 0.36190 0.37919 0.40478 0.41265 0.42862 0.42917 0.43045 0.43507 0.45442 0.46514 0.46629 0.46984 0.47263 0.47534 0.47655 0.48013 0.48220 0.49286 0.50601 0.51489 0.54147 0.54853 0.56972 0.61002 0.65905 -2.12510756e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 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3.10511 -0.01859 0.00015 -3.12354 -3.10193 0.04696 0.00631 -3.12798 -0.00357 -3.12074 3.12059 0.00342 -0.00958 -3.12277 3.12456 0.01137 0.00048 3.11735 -3.14006 -0.02319 0.00612 3.11906 -3.13653 -0.02359 -0.67577 2.46362 2.46691 -0.67689 3.13645 -0.02679 -0.00300 3.11695 -3.13826 -0.01843 0.00118 3.12101 0.00251 3.13425 -3.11747 0.01427 0.00112 3.13364 -3.11875 0.01377 -0.00015 3.14074 -3.13185 0.00904 -0.00165 3.14065 -3.13412 0.00817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000773 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.824501e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4262 0.972 1.4186 1.3815 1.3627 1.46 1.3476 1.3196 1.323 1.3625 1.5607 1.5393 1.5389 1.5417 1.5419 1.0943 1.0886 1.0938 1.0953 1.0937 1.0942 1.0927 1.0915 1.0924 1.094 1.0951 1.3944 1.3958 1.0785 1.394 1.0814 1.3884 1.0838 1.0793 1.4005 1.4049 1.4843 1.0841 1.0841 1.4042 1.4042 1.3933 1.0844 1.3934 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.5128 119.9177 121.2241 109.3872 129.3861 102.9188 103.227 110.2407 112.9656 106.5071 109.8007 108.6197 108.5585 112.4345 111.2276 105.6321 116.0569 106.6878 103.7533 109.8577 106.3448 111.2886 113.6477 106.2959 109.4828 109.7854 111.4869 112.2817 107.6462 107.1345 108.3044 109.3699 111.409 112.6233 107.597 107.2377 108.3974 111.2755 110.1508 111.1661 108.0871 108.113 107.9253 124.6795 115.3787 119.9114 110.0734 122.8543 127.072 119.4498 121.5512 118.9913 120.0177 118.9279 121.053 114.393 121.9549 123.6522 117.6451 121.1346 121.2202 121.7119 118.5101 119.7632 121.262 118.9114 119.8066 120.9205 120.8896 118.1898 120.9001 119.6329 119.4555 120.8981 119.6486 119.4416 120.2987 119.6288 120.0701 120.301 119.6208 120.0762 119.4121 120.2868 120.3012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 87.2451 -44.837 -156.7704 67.4812 -169.1279 -49.9648 22.1898 -159.8263 179.2273 -0.2307 67.0296 -51.9685 -172.4558 -113.6319 127.37 6.8827 0.2558 -179.9436 -179.1446 0.656 0.1365 -179.8817 -0.1601 -179.9502 0.0105 -179.9708 179.9171 -50.446 64.5692 -56.8269 72.8101 -172.1748 62.2585 -168.1046 -53.0894 -168.8458 -49.648 72.0915 66.0723 -174.73 -52.9905 -52.4995 66.6982 -171.5623 172.9559 54.1365 -67.9128 -63.5447 177.6359 55.5866 55.0649 -63.7545 174.1961 -60.092 -179.9453 60.4744 -178.8174 61.3293 -58.251 61.8301 -58.0232 -177.6035 -57.7851 63.2028 -178.1224 172.0002 -67.0118 51.6629 55.3361 176.3241 -65.0012 177.9066 -1.0681 0.0082 -178.9666 -177.7238 2.6918 0.3634 -179.2209 -0.2054 -178.8038 178.7957 0.1973 -0.5495 -178.9223 179.0259 0.653 0.0293 178.6105 -179.911 -1.3298 0.3497 178.7081 -179.7102 -1.3517 -38.7176 141.1544 141.3443 -38.7836 179.7043 -1.5359 -0.1711 178.5887 -179.8077 -1.057 0.0677 178.8184 0.1437 179.5794 -178.6183 0.8174 0.0638 179.5438 -178.6894 0.7905 -0.0089 179.951 -179.4422 0.5178 -0.0938 179.9462 -179.5714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0540698789 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5693,-1.0416,-1.6256;-1.0516,-1.0365,-.599;-2.0683,.9793,-.016;-2.3639,1.5042,-1.2104;-1.99,3.1257,.2816;-4.6242,-.7735,.584;-3.3656,-1.1409,-.2418;-2.0555,-.4547,.1828;-4.3336,-.9159,2.0793;-5.1683,.6286,.2999;-5.7092,-1.7884,.2054;.261,-.7907,-.3528;-1.8453,1.962,.8637;.7642,-.2215,.8101;1.1393,-1.1783,-1.3613;-2.3075,2.7911,-.985;3.0266,-.4148,-.051;2.1334,-.0348,.9461;2.4999,-.999,-1.2053;4.48,-.2096,.1035;4.9813,.9709,.6547;5.3866,-1.1909,-.3017;6.3476,1.1643,.7959;6.7526,-.9978,-.1599;7.2392,.1809,.3892;-3.1777,-2.2026,-.0402;-1.8877,-.6232,1.2497;-5.26,-.8368,2.6513;-3.8883,-1.8847,2.3198;-3.6679,-.1384,2.4601;-6.1305,.7522,.8012;-5.3463,.7988,-.7631;-4.5272,1.4283,.6712;-5.978,-1.724,-.8494;-6.6163,-1.6107,.786;-5.3901,-2.8142,.4054;-3.4807,-.1168,-1.8955;-1.594,1.7861,1.8984;.1283,.0615,1.6372;.748,-1.6173,-2.2704;-2.4976,3.5152,-1.7616;2.5031,.3978,1.8673;3.1589,-1.2962,-2.0116;4.2998,1.7573,.9556;5.0225,-2.1248,-.7127;6.7161,2.0912,1.2166;7.4383,-1.7749,-.4727;8.3053,.332,.4988; 0.000000 2.718938 0.000000 2.988006 2.331702 0.000000 2.847245 2.924203 1.337788 0.000000 4.847522 4.356600 2.168377 2.234987 0.000000 2.463122 3.772520 3.156724 3.676533 4.715324 0.000000 1.402316 2.343656 2.495823 2.989722 4.513335 1.549529 0.000000 2.430401 1.399118 1.447732 2.423558 3.582353 2.619342 1.538675 0.000000 3.785021 4.237857 3.621284 4.534228 5.005904 1.529945 2.524887 2.999870 0.000000 3.008961 4.530722 3.135774 3.303453 4.042028 1.530498 2.583474 3.298014 2.499659 0.000000 2.913625 4.785925 4.578805 4.902770 6.163371 1.533181 2.472201 3.889601 2.482957 2.478569 0.000000 4.044037 1.357949 2.944729 3.590504 4.561480 4.974211 3.645086 2.401182 5.200102 5.649535 6.078629 0.000000 4.265035 3.429341 1.337625 2.186450 1.309252 3.909349 3.627804 2.519502 3.993902 3.624650 5.424776 3.673323 0.000000 5.038331 2.438695 3.185434 4.104315 4.366740 5.421296 4.359634 2.897969 5.299098 6.014753 6.687695 1.389102 3.402909 0.000000 4.718053 2.324102 4.093133 4.414886 5.569228 6.096406 4.642050 3.621419 6.469892 6.768354 7.051846 1.392409 4.870340 2.402354 0.000000 4.085656 4.046818 2.068566 1.307721 1.347938 4.531572 4.139178 3.458692 5.218908 3.809456 5.827589 4.452603 2.078173 4.661898 5.270548 0.000000 6.810212 4.161640 5.282284 5.838158 6.149132 7.685528 6.436127 5.087640 7.678733 8.268543 8.846874 2.807361 5.497415 2.428530 2.421086 6.293057 0.000000 6.336248 3.679002 4.428053 5.219611 5.237602 6.807458 5.733449 4.278447 6.624375 7.360170 8.070267 2.400887 4.452407 1.388530 2.760362 5.606790 1.391606 0.000000 6.083942 3.603142 5.118242 5.470148 6.275600 7.348856 5.945791 4.793212 7.582411 7.982256 8.366757 2.404810 5.650606 2.771175 1.381203 6.125732 1.396807 2.385895 0.000000 8.274919 5.637093 6.656420 7.176518 7.281274 9.134343 7.908213 6.540584 9.059998 9.686679 10.311319 4.283267 6.730818 3.782496 3.774149 7.500617 1.475922 2.499499 2.501365 0.000000 9.075444 6.480598 7.081418 7.597036 7.306253 9.762883 8.656417 7.195223 9.610279 10.161596 11.049995 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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;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6257,-1.1863,-1.4996;-1.0139,-1.0974,-.5505;-2.0373,.9982,-.2158;-2.4198,1.3764,-1.4679;-1.8967,3.1823,-.2239;-4.5721,-.6924,.743;-3.3415,-1.1468,-.1025;-2.0175,-.4077,.1772;-4.2111,-.6697,2.2392;-5.1185,.6819,.3177;-5.6723,-1.7488,.5181;.3189,-.8113,-.3267;-1.727,2.0925,.5068;.8209,-.2294,.8368;1.1913,-1.1866,-1.3496;-2.3206,2.6914,-1.4221;3.0903,-.4,-.0453;2.1944,-.0283,.965;2.5577,-.9874,-1.2051;4.5507,-.1817,.1056;5.0472,.9813,.7161;5.4734,-1.1341,-.3561;6.418,1.183,.863;6.8443,-.9312,-.211;7.3235,.2278,.4001;-3.1278,-2.181,.1842;-1.8118,-.4233,1.2461;-5.1186,-.546,2.8372;-3.733,-1.6046,2.5507;-3.5432,.1586,2.4921;-6.0481,.8858,.8576;-5.3446,.7079,-.7511;-4.4279,1.4965,.5436;-5.9476,-1.8159,-.5369;-6.569,-1.4862,1.0871;-5.3423,-2.7397,.8475;-3.4596,-.3046,-1.8734;-1.3952,2.0421,1.5317;.171,.0563,1.6524;.7827,-1.6258,-2.2523;-2.5589,3.3122,-2.2722;2.5701,.4072,1.884;3.2173,-1.2693,-2.0179;4.3562,1.7429,1.0605;5.1156,-2.0497,-.814;6.7792,2.0922,1.3317;7.5386,-1.6842,-.5686;8.3905,.3853,.5138; 0.5644186 0.0905667 0.0862327 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= 703 702 703 703 703 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.10D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.15D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 1.49471316e-02 1.37176086e-02 1.71233813e+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 48 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003805753 -0.001777356 -0.012703184 -0.004941892 -0.008292649 -0.007842240 0.001511359 -0.007652845 0.007845346 -0.004955016 -0.004606300 -0.017698100 0.000950262 0.014762398 0.004319836 -0.002201883 0.000245546 0.001665794 0.002050281 -0.005013703 0.010713288 -0.004745734 -0.002911582 0.008636839 0.001026597 0.000185138 0.005956925 -0.001887467 0.005743226 -0.000727042 -0.004099179 -0.003773620 -0.001289529 0.008322938 0.001397054 0.001019461 0.003450078 -0.003472286 0.016683085 -0.002420005 0.001375984 0.005803235 -0.000835371 -0.002188705 -0.004453452 -0.002219971 0.012595735 -0.011612372 0.002634918 0.000374524 0.000290624 0.000511366 0.002009393 0.004430135 0.001878584 -0.001849627 -0.004459906 -0.002915300 -0.000409413 -0.000301918 -0.001885317 0.004582268 0.001987572 -0.000139791 -0.004867617 -0.002120213 0.001475003 0.004119432 0.001999516 0.002907172 -0.003480094 -0.001477220 0.005305987 0.000719318 0.000546497 0.000816290 0.000995668 -0.001180816 0.000300775 0.000398542 -0.002008029 -0.001889686 0.000047426 0.000268491 0.000786318 -0.001635335 -0.000611122 0.000885347 0.001312786 -0.000495932 -0.001505456 -0.000590873 0.001092890 0.000924552 -0.000771100 -0.001741311 0.002059018 -0.000021422 -0.000047478 0.000629636 0.000606975 -0.001721413 -0.001187258 0.000882906 0.001173412 0.001266217 -0.001354467 0.000418557 0.001360889 0.002570622 -0.000639523 0.000030956 -0.000932321 -0.000690529 -0.000940312 -0.000098708 -0.000739334 -0.001787927 -0.000035935 -0.000181219 -0.000268164 0.000293246 -0.000545746 0.000825788 0.000311075 0.000663436 0.001085753 -0.000090018 -0.000421404 -0.001003361 0.000350843 0.000239208 -0.000772783 -0.000584087 -0.000444889 0.000651862 0.001400303 0.000704604 0.001140378 -0.001138786 -0.000479264 0.001619299 0.000268440 0.000174436 0.017698100 0.004102713 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03928279571 -1091.03947591309 -0.000193117373 -1091.03947524498 0.000000668103 -1091.03947905431 -0.000003809324 -1091.03947911490 -0.000000060593 -1091.03947913516 -0.000000020261 -1091.03947913620 -0.000000001035 -1091.03947913656 -0.000000000357 -1091.03947913648 0.000000000080 -1091.03947913664 -0.000000000165 -1091.03947913654 0.000000000100 -1091.03947914 11 1.086280255272e+03 -6.793661091820e+03 2.488648495536e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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) PT113089.700S Thu Jul 8 04:56:37 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.268723 0.084623 0.311210 -0.345009 -0.168425 0.630074 -0.409879 -0.722080 -0.613507 -0.661014 -0.603782 -0.381717 -0.143231 0.319302 -0.229294 -0.062648 1.175966 -0.230251 -0.661845 1.197389 -0.623814 -0.644807 -0.321540 -0.223232 -0.287573 0.188647 0.226176 0.163323 0.160101 0.143164 0.160865 0.169656 0.152735 0.162180 0.152356 0.148250 0.279530 0.204092 0.151031 0.157509 0.175514 0.154634 0.157013 0.155916 0.153051 0.155908 0.156029 0.156125 -0.00000 -19.16798 -19.12223 -14.41392 -14.35627 -14.32224 -10.28848 -10.25342 -10.24351 -10.23404 -10.23317 -10.18882 -10.18667 -10.18633 -10.18162 -10.18103 -10.18026 -10.17689 -10.17560 -10.17552 -10.17488 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2.44034 2.44134 2.44777 2.45033 2.45945 2.46590 2.47684 2.49179 2.50972 2.53273 2.53956 2.54588 2.54966 2.55858 2.57045 2.57773 2.59626 2.60230 2.61042 2.61451 2.63302 2.63604 2.64566 2.65697 2.66538 2.67178 2.67723 2.67875 2.69109 2.70117 2.70449 2.70690 2.72425 2.73146 2.74416 2.74677 2.75837 2.75957 2.76439 2.76848 2.77120 2.78694 2.79898 2.80314 2.81014 2.81171 2.82291 2.82472 2.83726 2.84011 2.84510 2.85413 2.86017 2.86948 2.87384 2.87916 2.88261 2.90100 2.91060 2.92536 2.93113 2.93583 2.94150 2.95091 2.96026 2.97918 2.98516 3.00622 3.01351 3.03746 3.04213 3.04922 3.06411 3.08714 3.09044 3.09859 3.11820 3.12642 3.14526 3.15782 3.17801 3.19049 3.20376 3.21704 3.23087 3.23708 3.25541 3.27717 3.28490 3.29456 3.31805 3.33685 3.36517 3.38145 3.40661 3.44210 3.47052 3.49926 3.52504 3.53042 3.55757 3.57891 3.59345 3.63541 3.64475 3.65146 3.68934 3.71490 3.72983 3.78799 3.79934 3.80699 3.80833 3.83197 3.83476 3.83994 3.86322 3.88857 3.93856 3.95044 3.98450 3.99022 4.02649 4.03047 4.04243 4.06377 4.14816 4.15294 4.16918 4.17761 4.20784 4.21108 4.25256 4.29939 4.30100 4.34603 4.48665 4.50466 4.68436 4.81011 4.83213 4.86737 5.06962 5.12387 5.17940 5.42443 5.44282 5.45586 5.69546 5.84295 23.58404 23.73247 23.78023 23.81815 23.82136 23.93526 23.94591 23.95754 23.96068 23.96467 23.97571 23.98878 23.99337 24.01996 24.04122 24.07781 24.09840 24.10993 24.18209 24.19642 35.50560 35.53609 35.70109 49.96946 50.00924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.292742 0.074777 0.352992 -0.368548 -0.186286 0.618905 -0.374461 -0.803571 -0.592603 -0.679556 -0.613137 -0.424256 -0.100855 0.345239 -0.239428 -0.067406 1.105170 -0.210758 -0.595481 1.198730 -0.579293 -0.577586 -0.371422 -0.269088 -0.277797 0.191656 0.225623 0.163957 0.160371 0.144329 0.160515 0.170138 0.153968 0.163110 0.152334 0.148523 0.286508 0.202774 0.156720 0.159854 0.182305 0.157994 0.159818 0.158603 0.155194 0.157846 0.158129 0.158190 -0.00000 2.72163708e-01 2.21442700e-02 1.78871123e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6918 0.0563 4.5465 4.5991 -141.4621 -160.5300 -145.4090 -2.9433 -11.8434 -0.4573 7.6716 -11.3963 3.7247 -2.9433 -11.8434 -0.4573 62.9406 -46.2106 -8.5181 24.3187 11.9933 34.2559 -21.5071 19.1362 -8.6172 55.5167 -13613.5141 -1969.5106 -1020.6040 -85.7771 -111.0045 81.2064 -46.4270 -1.7928 -3.4472 -2706.4339 -2695.3350 -414.7644 69.6524 19.0636 -52.3180 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Gaussian 16 GINC-CIBELES2-244 PAULAPLA Optimization bitertanol_RR CONF59 octanol EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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Optimization bitertanol_RR CONF59 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF59/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4262 0.972 1.4186 1.3815 1.3627 1.46 1.3476 1.3196 1.323 1.3625 1.5607 1.5393 1.5389 1.5417 1.5419 1.0943 1.0886 1.0938 1.0953 1.0937 1.0942 1.0927 1.0915 1.0924 1.094 1.0951 1.3944 1.3958 1.0785 1.394 1.0814 1.3884 1.0838 1.0793 1.4005 1.4049 1.4843 1.0841 1.0841 1.4042 1.4042 1.3933 1.0844 1.3934 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.5128 119.9177 121.2241 109.3872 129.3861 102.9188 103.227 110.2407 112.9656 106.5071 109.8007 108.6197 108.5585 112.4345 111.2276 105.6321 116.0569 106.6878 103.7533 109.8577 106.3448 111.2886 113.6477 106.2959 109.4828 109.7854 111.4869 112.2817 107.6462 107.1345 108.3044 109.3699 111.409 112.6233 107.597 107.2377 108.3974 111.2755 110.1508 111.1661 108.0871 108.113 107.9253 124.6795 115.3787 119.9114 110.0734 122.8543 127.072 119.4498 121.5512 118.9913 120.0177 118.9279 121.053 114.393 121.9549 123.6522 117.6451 121.1346 121.2202 121.7119 118.5101 119.7632 121.262 118.9114 119.8066 120.9205 120.8896 118.1898 120.9001 119.6329 119.4555 120.8981 119.6486 119.4416 120.2987 119.6288 120.0701 120.301 119.6208 120.0762 119.4121 120.2868 120.3012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 87.2451 -44.837 -156.7704 67.4812 -169.1279 -49.9648 22.1898 -159.8263 179.2273 -0.2307 67.0296 -51.9685 -172.4558 -113.6319 127.37 6.8827 0.2558 -179.9436 -179.1446 0.656 0.1365 -179.8817 -0.1601 -179.9502 0.0105 -179.9708 179.9171 -50.446 64.5692 -56.8269 72.8101 -172.1748 62.2585 -168.1046 -53.0894 -168.8458 -49.648 72.0915 66.0723 -174.73 -52.9905 -52.4995 66.6982 -171.5623 172.9559 54.1365 -67.9128 -63.5447 177.6359 55.5866 55.0649 -63.7545 174.1961 -60.092 -179.9453 60.4744 -178.8174 61.3293 -58.251 61.8301 -58.0232 -177.6035 -57.7851 63.2028 -178.1224 172.0002 -67.0118 51.6629 55.3361 176.3241 -65.0012 177.9066 -1.0681 0.0082 -178.9666 -177.7238 2.6918 0.3634 -179.2209 -0.2054 -178.8038 178.7957 0.1973 -0.5495 -178.9223 179.0259 0.653 0.0293 178.6105 -179.911 -1.3298 0.3497 178.7081 -179.7102 -1.3517 -38.7176 141.1544 141.3443 -38.7836 179.7043 -1.5359 -0.1711 178.5887 -179.8077 -1.057 0.0677 178.8184 0.1437 179.5794 -178.6183 0.8174 0.0638 179.5438 -178.6894 0.7905 -0.0089 179.951 -179.4422 0.5178 -0.0938 179.9462 -179.5714 0.4687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00239 0.00290 0.00389 0.00422 0.00560 0.00606 0.00738 0.00834 0.01045 0.01530 0.01597 0.01726 0.01742 0.01792 0.01815 0.01822 0.02151 0.02203 0.02325 0.02362 0.02444 0.02462 0.02493 0.02621 0.02742 0.02756 0.02839 0.02898 0.02906 0.03211 0.03729 0.04345 0.04425 0.04538 0.04558 0.04596 0.04660 0.04708 0.04727 0.05143 0.05254 0.05742 0.05826 0.06767 0.07153 0.07296 0.07378 0.08697 0.10827 0.10872 0.11103 0.11501 0.11671 0.11722 0.11836 0.11859 0.11944 0.12130 0.12225 0.12379 0.12679 0.13074 0.13370 0.13991 0.14217 0.14389 0.14583 0.15425 0.16506 0.17593 0.17691 0.17930 0.18451 0.18502 0.19082 0.19340 0.19372 0.19404 0.19541 0.19592 0.20794 0.21441 0.22667 0.23422 0.24190 0.24513 0.25716 0.27048 0.27279 0.27581 0.28519 0.30446 0.30566 0.31323 0.32341 0.32631 0.32886 0.32972 0.33041 0.33083 0.33178 0.33392 0.33534 0.33882 0.34025 0.34147 0.34274 0.35327 0.35351 0.35535 0.35565 0.35641 0.35722 0.35915 0.35992 0.36128 0.36412 0.36919 0.37029 0.37394 0.38985 0.40570 0.40765 0.40843 0.41179 0.43319 0.45383 0.45540 0.45816 0.45965 0.46492 0.47453 0.49502 0.49840 0.50249 0.51197 0.54241 0.56790 Angle between quadratic step and forces= 59.95 degrees. 1 2 0.00008537 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.69518 1.83673 2.68070 2.61062 2.57512 2.75892 2.54661 2.49364 2.50012 2.57466 2.94930 2.90880 2.90807 2.91348 2.91372 2.06793 2.05724 2.06705 2.06973 2.06683 2.06769 2.06495 2.06263 2.06430 2.06731 2.06938 2.63497 2.63769 2.03798 2.63422 2.04347 2.62369 2.04814 2.03956 2.64654 2.65488 2.80500 2.04874 2.04863 2.65358 2.65348 2.63304 2.04925 2.63311 2.04928 2.63655 2.05004 2.63651 2.05003 2.04946 1.89391 2.09296 2.11576 1.90917 2.25821 1.79627 1.80165 1.92406 1.97162 1.85890 1.91638 1.89577 1.89470 1.96235 1.94129 1.84363 2.02557 1.86205 1.81084 1.91738 1.85607 1.94235 1.98353 1.85521 1.91083 1.91612 1.94581 1.95969 1.87878 1.86985 1.89027 1.90886 1.94445 1.96565 1.87792 1.87165 1.89189 1.94212 1.92249 1.94021 1.88648 1.88693 1.88365 2.17607 2.01374 2.09285 1.92114 2.14421 2.21782 2.08479 2.12147 2.07679 2.09470 2.07568 2.11277 1.99653 2.12851 2.15814 2.05330 2.11420 2.11569 2.12427 2.06839 2.09026 2.11642 2.07540 2.09102 2.11046 2.10992 2.06280 2.11010 2.08799 2.08489 2.11007 2.08826 2.08465 2.09961 2.08792 2.09562 2.09965 2.08778 2.09573 2.08413 2.09940 2.09965 1.52271 -0.78255 -2.73616 1.17777 -2.95184 -0.87205 0.38729 -2.78950 3.12811 -0.00403 1.16989 -0.90702 -3.00992 -1.98325 2.22303 0.12013 0.00446 -3.14061 -3.12666 0.01145 0.00238 -3.13953 -0.00280 -3.14072 0.00018 -3.14108 3.14015 -0.88045 1.12694 -0.99182 1.27078 -3.00502 1.08662 -2.93398 -0.92659 -2.94691 -0.86652 1.25823 1.15318 -3.04961 -0.92486 -0.91629 1.16410 -2.99433 3.01865 0.94486 -1.18530 -1.10906 3.10033 0.97017 0.96106 -1.11273 3.04030 -1.04880 -3.14064 1.05548 -3.12095 1.07040 -1.01667 1.07914 -1.01270 -3.09977 -1.00854 1.10310 -3.10882 3.00197 -1.16958 0.90169 0.96580 3.07744 -1.13448 3.10506 -0.01864 0.00014 -3.12356 -3.10187 0.04698 0.00634 -3.12800 -0.00359 -3.12072 3.12057 0.00344 -0.00959 -3.12278 3.12459 0.01140 0.00051 3.11734 -3.14004 -0.02321 0.00610 3.11905 -3.13653 -0.02359 -0.67575 2.46361 2.46692 -0.67690 3.13643 -0.02681 -0.00299 3.11696 -3.13824 -0.01845 0.00118 3.12097 0.00251 3.13425 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0.00003 0.00004 0.00003 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00003 -0.00000 0.00003 -0.00000 -0.00003 -0.00000 0.00004 0.00005 0.00002 0.00003 -0.00005 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00004 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 2.69519 1.83674 2.68069 2.61061 2.57512 2.75892 2.54662 2.49364 2.50012 2.57466 2.94928 2.90881 2.90806 2.91348 2.91374 2.06793 2.05724 2.06705 2.06973 2.06683 2.06769 2.06495 2.06263 2.06430 2.06731 2.06938 2.63497 2.63769 2.03798 2.63423 2.04348 2.62369 2.04814 2.03956 2.64654 2.65487 2.80500 2.04874 2.04863 2.65358 2.65348 2.63305 2.04925 2.63311 2.04928 2.63656 2.05004 2.63651 2.05003 2.04946 1.89388 2.09297 2.11577 1.90916 2.25821 1.79628 1.80165 1.92406 1.97161 1.85889 1.91639 1.89577 1.89471 1.96233 1.94128 1.84364 2.02558 1.86208 1.81083 1.91735 1.85605 1.94236 1.98354 1.85523 1.91083 1.91612 1.94582 1.95969 1.87879 1.86984 1.89026 1.90887 1.94445 1.96565 1.87793 1.87165 1.89188 1.94213 1.92249 1.94022 1.88647 1.88692 1.88365 2.17607 2.01374 2.09285 1.92115 2.14422 2.21782 2.08479 2.12148 2.07678 2.09471 2.07569 2.11277 1.99653 2.12852 2.15814 2.05330 2.11420 2.11569 2.12427 2.06839 2.09026 2.11642 2.07540 2.09101 2.11046 2.10991 2.06281 2.11010 2.08798 2.08490 2.11007 2.08826 2.08466 2.09961 2.08792 2.09562 2.09965 2.08778 2.09573 2.08414 2.09940 2.09965 1.52277 -0.78248 -2.73608 1.17776 -2.95184 -0.87207 0.38733 -2.78943 3.12807 -0.00405 1.16989 -0.90700 -3.00991 -1.98327 2.22303 0.12012 0.00451 -3.14058 -3.12660 0.01149 0.00238 -3.13951 -0.00284 -3.14075 0.00022 -3.14107 3.14014 -0.88048 1.12693 -0.99182 1.27075 -3.00503 1.08661 -2.93401 -0.92660 -2.94689 -0.86648 1.25827 1.15321 -3.04957 -0.92482 -0.91626 1.16414 -2.99430 3.01863 0.94483 -1.18532 -1.10908 3.10030 0.97015 0.96105 -1.11275 3.04029 -1.04881 -3.14065 1.05547 -3.12096 1.07039 -1.01668 1.07912 -1.01271 -3.09978 -1.00855 1.10306 -3.10883 3.00200 -1.16958 0.90171 0.96580 3.07741 -1.13449 3.10510 -0.01859 0.00016 -3.12353 -3.10191 0.04696 0.00632 -3.12799 -0.00358 -3.12074 3.12057 0.00341 -0.00958 -3.12278 3.12457 0.01138 0.00049 3.11735 -3.14006 -0.02320 0.00612 3.11906 -3.13652 -0.02358 -0.67579 2.46358 2.46689 -0.67693 3.13644 -0.02679 -0.00299 3.11696 -3.13825 -0.01843 0.00118 3.12100 0.00251 3.13425 -3.11748 0.01426 0.00112 3.13363 -3.11874 0.01377 -0.00015 3.14074 -3.13185 0.00904 -0.00164 3.14065 -3.13412 0.00817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000347 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.541826e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4262 0.972 1.4186 1.3815 1.3627 1.46 1.3476 1.3196 1.323 1.3625 1.5607 1.5393 1.5389 1.5417 1.5419 1.0943 1.0886 1.0938 1.0953 1.0937 1.0942 1.0927 1.0915 1.0924 1.094 1.0951 1.3944 1.3958 1.0785 1.394 1.0814 1.3884 1.0838 1.0793 1.4005 1.4049 1.4843 1.0841 1.0841 1.4042 1.4042 1.3933 1.0844 1.3934 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.5128 119.9177 121.2241 109.3872 129.3861 102.9188 103.227 110.2407 112.9656 106.5071 109.8007 108.6197 108.5585 112.4345 111.2276 105.6321 116.0569 106.6878 103.7533 109.8577 106.3448 111.2886 113.6477 106.2959 109.4828 109.7854 111.4869 112.2817 107.6462 107.1345 108.3044 109.3699 111.409 112.6233 107.597 107.2377 108.3974 111.2755 110.1508 111.1661 108.0871 108.113 107.9253 124.6795 115.3787 119.9114 110.0734 122.8543 127.072 119.4498 121.5512 118.9913 120.0177 118.9279 121.053 114.393 121.9549 123.6522 117.6451 121.1346 121.2202 121.7119 118.5101 119.7632 121.262 118.9114 119.8066 120.9205 120.8896 118.1898 120.9001 119.6329 119.4555 120.8981 119.6486 119.4416 120.2987 119.6288 120.0701 120.301 119.6208 120.0762 119.4121 120.2868 120.3012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 87.2451 -44.837 -156.7704 67.4812 -169.1279 -49.9648 22.1898 -159.8263 179.2273 -0.2307 67.0296 -51.9685 -172.4558 -113.6319 127.37 6.8827 0.2558 -179.9436 -179.1446 0.656 0.1365 -179.8817 -0.1601 -179.9502 0.0105 -179.9708 179.9171 -50.446 64.5692 -56.8269 72.8101 -172.1748 62.2585 -168.1046 -53.0894 -168.8458 -49.648 72.0915 66.0723 -174.73 -52.9905 -52.4995 66.6982 -171.5623 172.9559 54.1365 -67.9128 -63.5447 177.6359 55.5866 55.0649 -63.7545 174.1961 -60.092 -179.9453 60.4744 -178.8174 61.3293 -58.251 61.8301 -58.0232 -177.6035 -57.7851 63.2028 -178.1224 172.0002 -67.0118 51.6629 55.3361 176.3241 -65.0012 177.9066 -1.0681 0.0082 -178.9666 -177.7238 2.6918 0.3634 -179.2209 -0.2054 -178.8038 178.7957 0.1973 -0.5495 -178.9223 179.0259 0.653 0.0293 178.6105 -179.911 -1.3298 0.3497 178.7081 -179.7102 -1.3517 -38.7176 141.1544 141.3443 -38.7836 179.7043 -1.5359 -0.1711 178.5887 -179.8077 -1.057 0.0677 178.8184 0.1437 179.5794 -178.6183 0.8174 0.0638 179.5438 -178.6894 0.7905 -0.0089 179.951 -179.4422 0.5178 -0.0938 179.9462 -179.5714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.7496366125 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0536401225 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.780315 0.000000 2.990482 2.356016 0.000000 2.832378 2.989590 1.362694 0.000000 4.868408 4.382019 2.188665 2.254454 0.000000 2.483720 3.807618 3.194207 3.714902 4.806906 0.000000 1.426229 2.370815 2.512912 3.013310 4.565443 1.560703 0.000000 2.450297 1.418564 1.459960 2.459889 3.614412 2.631970 1.541876 0.000000 3.819417 4.264647 3.678931 4.597563 5.124582 1.539270 2.543108 3.021988 0.000000 3.003455 4.557062 3.142969 3.309570 4.113999 1.538883 2.584214 3.289817 2.518401 0.000000 2.928465 4.823539 4.614977 4.928454 6.254741 1.541745 2.485989 3.907960 2.502352 2.501077 0.000000 4.132387 1.381480 2.972900 3.686275 4.568181 5.008071 3.682615 2.423973 5.208162 5.675371 6.122693 0.000000 4.287340 3.435394 1.347608 2.211821 1.323006 3.988324 3.670306 2.538582 4.099055 3.678028 5.506529 3.648592 0.000000 5.113429 2.458619 3.283957 4.288610 4.488902 5.413726 4.364632 2.919547 5.242352 6.031280 6.676264 1.394367 3.462924 0.000000 4.819395 2.347269 4.059873 4.429778 5.467216 6.151473 4.701430 3.637889 6.506364 6.788548 7.135379 1.395804 4.766019 2.415280 0.000000 4.092165 4.101485 2.098156 1.319577 1.362451 4.605154 4.185122 3.500595 5.317528 3.859143 5.891859 4.520568 2.105110 4.847931 5.232356 0.000000 6.916487 4.193576 5.317492 5.961535 6.142851 7.708379 6.475242 5.112624 7.655164 8.287654 8.883645 2.815786 5.451866 2.440677 2.434316 6.381956 0.000000 6.425615 3.705788 4.511654 5.402084 5.334662 6.802630 5.747746 4.301699 6.562406 7.375694 8.065005 2.408050 4.481599 1.393971 2.775763 5.786166 1.400488 0.000000 6.193683 3.632829 5.102513 5.516578 6.179949 7.397104 6.003524 4.814521 7.601391 8.001845 8.442897 2.411409 5.547537 2.785709 1.388399 6.113845 1.404899 2.400202 0.000000 8.392833 5.677504 6.700520 7.313761 7.279713 9.159311 7.953721 6.572487 9.031034 9.709954 10.350629 4.300125 6.688936 3.801041 3.796397 7.602817 1.484341 2.512833 2.517699 0.000000 9.210150 6.531642 7.145512 7.789827 7.344759 9.763857 8.693041 7.220089 9.526874 10.177831 11.063442 5.163044 6.867845 4.397868 4.882041 7.860016 2.513395 3.036403 3.709990 1.404215 0.000000 9.170864 6.490363 7.808784 8.357120 8.542128 10.115136 8.818585 7.544932 10.036984 10.767525 11.196821 5.164675 7.937321 4.887427 4.396139 8.747420 2.512966 3.704068 3.040289 1.404163 2.409643 0.000000 10.586384 7.901373 8.525839 9.142045 8.620509 11.149631 10.080082 8.611539 10.876774 11.560198 12.445462 6.526176 8.203317 5.772551 6.150471 9.157489 3.795324 4.395068 4.887633 2.433678 1.393347 2.783396 0.000000 10.552099 7.867305 9.088735 9.629542 9.660569 11.458691 10.188660 8.885732 11.326670 12.082586 12.564424 6.527490 9.117261 6.153944 5.772134 9.929000 3.795050 4.880557 4.400650 2.433638 2.783343 1.393381 2.409356 0.000000 11.202468 8.495501 9.412665 9.987067 9.702158 11.936141 10.765026 9.365316 11.714776 12.450562 13.145833 7.118476 9.241221 6.533261 6.531931 10.119238 4.302701 5.166537 5.173614 2.818366 2.418583 2.418620 1.395204 1.395182 0.000000 2.018100 2.486439 3.384730 3.985668 5.517893 2.148057 1.094302 2.092164 2.771331 3.489508 2.602437 3.743937 4.508796 4.452768 4.690022 5.193469 6.472161 5.793870 5.973282 7.934890 8.781400 8.681510 10.143912 10.057854 10.727508 0.000000 3.378044 2.078182 2.051482 3.312689 3.894643 2.818650 2.163839 1.088644 2.608363 3.607928 4.146127 2.676613 2.623539 2.671444 4.042165 4.132685 5.069379 4.035418 5.041779 6.468439 7.021357 7.493127 8.393847 8.792571 9.197530 2.439031 0.000000 4.631031 5.350603 4.604369 5.432584 5.800990 2.169263 3.487264 4.087998 1.093838 2.802831 2.670525 6.296613 4.888372 6.275373 7.599661 6.037505 8.701468 7.566563 8.686836 10.054343 10.496415 11.078529 11.831318 12.351137 12.702177 3.697924 3.671723 0.000000 4.073298 4.155527 4.159788 5.172997 5.829658 2.191797 2.720794 3.163741 1.095253 3.483384 2.813065 5.032620 4.676603 5.056436 6.295759 6.019446 7.399163 6.335078 7.352598 8.753475 9.335117 9.665891 10.661240 10.952624 11.411857 2.509760 2.605500 1.767031 0.000000 4.212953 4.151132 3.210204 4.292579 4.385225 2.200508 2.911476 2.829700 1.093720 2.735591 3.473935 4.878711 3.313629 4.683589 6.243664 4.819801 7.124079 5.940224 7.225186 8.445213 8.810486 9.543678 10.145339 10.788574 11.066453 3.312447 2.211018 1.760010 1.774327 0.000000 3.964506 5.590906 4.153444 4.337352 4.865923 2.163861 3.518315 4.287364 2.775414 1.094173 2.682864 6.694846 4.500133 6.958971 7.846976 4.727695 9.272392 8.293664 9.045627 10.678886 11.096540 11.759992 12.469601 13.063538 13.395603 4.287948 4.450877 2.614010 3.798449 3.078154 0.000000 2.665061 4.696176 3.362912 3.084689 4.276554 2.188568 2.805833 3.629847 3.481978 1.092723 2.784500 5.879075 4.072710 6.435354 6.831231 3.678257 8.536545 7.766798 8.094908 9.972078 10.498408 10.980834 11.882342 12.310472 12.729423 3.759592 4.212920 3.807764 4.341260 3.750333 1.764705 0.000000 3.466247 4.424967 2.557340 2.844774 3.136562 2.202676 2.929907 3.093575 2.759444 1.091497 3.475783 5.349326 2.766190 5.533075 6.508337 3.119679 7.775990 6.808610 7.617528 9.144578 9.490638 10.284235 10.855138 11.555319 11.820611 3.917011 3.320060 3.147973 3.758736 2.523784 1.759660 1.771513 0.000000 2.591222 4.985750 4.828360 4.847999 6.441303 2.189174 2.725476 4.235400 3.469287 2.767137 1.092378 6.350049 5.846312 7.086440 7.212567 5.852796 9.161326 8.470136 8.571704 10.644156 11.414024 11.442793 12.800842 12.826601 13.460267 2.933380 4.714170 3.699269 3.805613 4.342235 3.042044 2.603658 3.801166 0.000000 3.929813 5.804418 5.329706 5.651331 6.733751 2.176194 3.456416 4.765158 2.748369 2.719651 1.093975 7.063810 6.048882 7.500212 8.139373 6.465049 9.785853 8.884623 9.423359 11.238863 11.881116 12.133664 13.260317 13.487347 14.014703 3.624859 4.877047 2.459773 3.193595 3.719535 2.439316 3.113121 3.711556 1.769773 0.000000 3.296762 4.835943 5.101522 5.553735 6.934702 2.189833 2.728201 4.116014 2.738820 3.469589 1.095070 6.094848 6.044593 6.654891 7.065965 6.616543 8.796569 8.010424 8.348315 10.245258 11.036502 11.000291 12.397270 12.365439 13.016535 2.378268 4.241347 2.970030 2.603716 3.787033 3.693546 3.800124 4.344350 1.770950 1.770135 0.000000 0.971957 2.891324 2.543120 2.017700 4.161931 2.869439 1.964467 2.508956 4.196572 2.919876 3.563850 4.114124 3.796457 5.066887 4.762691 3.236804 6.800836 6.332429 6.092716 8.252017 8.984629 9.098827 10.356974 10.455900 11.033045 2.804424 3.529896 5.000022 4.619260 4.390750 3.946541 2.416181 3.165879 3.203238 4.452941 4.108238 0.000000 4.958479 3.786517 2.134475 3.238899 2.152580 4.265284 4.077746 2.867742 3.972911 4.145680 5.804514 3.812311 1.078451 3.248688 5.041483 3.162686 5.345107 4.182469 5.682777 6.506377 6.579869 7.799378 7.888693 8.931243 8.977134 4.759438 2.516613 4.718758 4.449980 3.013932 4.841553 4.752807 3.235971 6.315721 6.278103 6.238074 4.622023 0.000000 5.088689 2.754675 3.042083 4.265128 4.191424 4.887249 4.106748 2.679842 4.480463 5.491048 6.220115 2.166000 3.010150 1.081360 3.405585 4.754411 3.407695 2.138617 3.866671 4.650900 5.050647 5.793671 6.396650 6.998569 7.263346 4.247752 2.080106 5.454056 4.336720 3.809286 6.324316 6.051756 4.945088 6.762875 6.937339 6.233983 5.073746 2.532021 0.000000 4.493829 2.530476 4.357178 4.459217 5.866159 6.206268 4.675522 3.902222 6.784245 6.837721 7.025503 2.141604 5.266578 3.390224 1.083826 5.381282 3.420233 3.859437 2.157489 4.673567 5.813213 5.083257 7.024948 6.433613 7.297467 4.640828 4.518456 7.867326 6.592552 6.663825 7.914497 6.726387 6.687008 6.948138 8.075809 6.954560 4.459443 5.702249 4.295409 0.000000 4.687330 4.979544 3.139309 2.100874 2.156586 5.401972 5.020186 4.486684 6.240006 4.491873 6.564491 5.391647 3.146799 5.799288 5.929132 1.079289 7.117067 6.650725 6.768017 8.270903 8.497976 9.378689 9.744139 10.520257 10.691971 6.044223 5.185554 6.895189 6.986674 5.797591 5.277938 4.105652 3.836433 6.386872 7.098536 7.355596 3.748490 4.175730 5.784120 5.962469 0.000000 7.237082 4.586446 5.097656 6.088746 5.665371 7.315846 6.427104 4.962167 6.875319 7.851234 8.628462 3.382197 4.816770 2.135703 3.859653 6.329759 2.155038 1.084146 3.389285 2.726247 2.798152 3.977822 4.055975 4.944629 4.982944 6.484841 4.505261 7.805938 6.649848 6.148407 8.692205 8.347206 7.207961 9.129822 9.367056 8.578029 7.140074 4.303534 2.435571 4.943280 7.212430 0.000000 6.863185 4.481802 6.000022 6.251373 7.013504 8.284408 6.833915 5.741465 8.582787 8.873999 9.256719 3.386866 6.490154 3.869540 2.135004 6.834552 2.159423 3.388817 1.084087 2.733109 3.986019 2.805298 4.955538 4.066187 4.994909 6.778007 6.054913 9.673847 8.324214 8.251264 9.937840 8.878143 8.524113 9.299934 10.269372 9.145508 6.747817 6.696344 4.950634 2.471688 7.377024 4.295848 0.000000 8.879496 6.284989 6.562059 7.241650 6.543772 9.259958 8.304088 6.784537 8.978253 9.562791 10.632842 4.974698 6.118328 4.054371 4.940312 7.186277 2.723445 2.796394 3.977657 2.157220 1.084415 3.395861 2.145554 3.867547 3.396542 8.495581 6.539980 9.907980 8.880429 8.182883 10.441499 9.922670 8.802782 11.017528 11.392427 10.686449 8.595714 5.778455 4.550895 5.923844 7.835112 2.377508 4.454973 0.000000 8.810589 6.208656 7.798160 8.303491 8.768979 9.905469 8.534878 7.386451 9.910264 10.652612 10.873973 4.977878 8.106973 4.947985 4.053618 8.839963 2.722960 3.972928 2.797145 2.157356 3.396022 1.084433 3.867643 2.145450 3.396498 8.304638 7.407982 10.969538 9.477196 9.527879 11.663552 10.817777 10.271157 11.069148 11.851608 10.611515 8.814850 8.039645 5.913307 4.584977 9.474976 4.449158 2.379471 4.298128 0.000000 11.270592 8.628364 9.017840 9.642130 8.881372 11.702665 10.722693 9.217602 11.368282 12.023740 13.055815 7.274271 8.546013 6.413658 7.011672 9.526133 4.659940 5.064727 5.808580 3.411758 2.147754 3.868190 1.084836 3.394910 2.154121 10.850097 8.952092 12.279402 11.209743 10.565778 12.892545 12.379022 11.250528 13.443814 13.821630 13.058017 10.993115 8.176960 6.922075 7.913604 10.083449 4.567381 5.933473 2.462963 4.952470 0.000000 11.214108 8.572623 9.950712 10.456809 10.621976 12.221813 10.903311 9.669754 12.123015 12.906745 13.255630 7.276245 10.063294 7.015550 6.414437 10.820221 4.659453 5.801218 5.069429 3.411657 3.868138 2.147694 3.394957 1.084831 2.154162 10.704424 9.607951 13.156698 11.695519 11.643374 13.900906 13.104643 12.431810 13.486861 14.205742 13.001397 11.160870 9.905000 7.889418 6.962697 11.394113 5.922424 4.576628 4.952370 2.462639 4.295249 0.000000 12.284723 9.579944 10.471273 11.035066 10.686203 13.009401 11.847710 10.443647 12.762883 13.513666 14.223842 8.202998 10.260512 7.601364 7.600776 11.126263 5.387226 6.226315 6.233815 3.902891 3.402089 3.402219 2.156159 2.156292 1.084525 11.805353 10.260507 13.739072 12.453478 12.098667 14.451352 13.797044 12.866543 14.544145 15.087013 14.087867 12.107844 9.977058 8.304505 8.341118 11.671308 5.979609 5.992445 4.291546 4.291588 2.485743 2.486052 0.000000 C20H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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0.5644186 0.0905667 0.0862327 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= 688 RedAO= T EigKep= 1.10D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.15D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03947913668 -1091.03947914 1 1.086280255144e+03 -6.793661091742e+03 2.488648495587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14949 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 730000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 3.54D+02 1.22D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 4.39D+01 1.15D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.38D-01 7.49D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.53D-03 4.39D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 3.19D-06 1.42D-04. 127 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 5.02D-09 8.38D-06. 42 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 7.25D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 9.67D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 892 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.940 12.605 327.082 10.973 37.359 311.092 459.493 14.249 372.892 14.231 52.155 363.794 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81234.500S Thu Jul 8 06:21:34 2021 -19.16798 -19.12223 -14.41392 -14.35627 -14.32224 -10.28848 -10.25342 -10.24351 -10.23404 -10.23317 -10.18882 -10.18667 -10.18633 -10.18162 -10.18103 -10.18026 -10.17689 -10.17560 -10.17552 -10.17488 -10.17483 -10.17407 -10.15614 -10.15071 -10.14948 -1.10942 -1.07839 -1.02666 -0.91991 -0.87607 -0.86286 -0.85223 -0.81988 -0.78815 -0.76142 -0.75392 -0.74791 -0.71605 -0.68526 -0.68329 -0.66752 -0.64877 -0.63966 -0.62752 -0.60729 -0.59829 -0.58600 -0.56732 -0.54856 -0.54168 -0.52789 -0.51961 -0.48846 -0.48382 -0.47812 -0.46747 -0.46468 -0.45463 -0.45161 -0.44411 -0.44114 -0.43751 -0.43116 -0.42952 -0.42067 -0.41711 -0.41022 -0.39085 -0.38847 -0.37910 -0.37790 -0.37468 -0.37292 -0.36188 -0.35694 -0.35265 -0.34617 -0.34536 -0.33659 -0.33148 -0.32736 -0.32045 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3.04213 3.04922 3.06411 3.08714 3.09044 3.09859 3.11820 3.12642 3.14526 3.15782 3.17801 3.19049 3.20376 3.21704 3.23087 3.23708 3.25541 3.27717 3.28490 3.29456 3.31805 3.33685 3.36517 3.38145 3.40661 3.44210 3.47052 3.49926 3.52504 3.53042 3.55757 3.57891 3.59345 3.63541 3.64475 3.65146 3.68934 3.71490 3.72983 3.78799 3.79934 3.80699 3.80833 3.83197 3.83476 3.83994 3.86322 3.88857 3.93856 3.95044 3.98450 3.99022 4.02649 4.03047 4.04243 4.06377 4.14816 4.15294 4.16918 4.17761 4.20784 4.21108 4.25256 4.29939 4.30100 4.34603 4.48665 4.50466 4.68436 4.81011 4.83213 4.86737 5.06962 5.12387 5.17940 5.42443 5.44282 5.45586 5.69546 5.84295 23.58404 23.73247 23.78023 23.81815 23.82136 23.93526 23.94591 23.95754 23.96068 23.96467 23.97571 23.98878 23.99337 24.01996 24.04122 24.07781 24.09840 24.10993 24.18209 24.19642 35.50560 35.53609 35.70109 49.96946 50.00924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.292742 0.074777 0.352992 -0.368548 -0.186286 0.618905 -0.374461 -0.803571 -0.592603 -0.679556 -0.613137 -0.424256 -0.100855 0.345239 -0.239428 -0.067406 1.105170 -0.210758 -0.595481 1.198730 -0.579293 -0.577586 -0.371422 -0.269088 -0.277797 0.191656 0.225623 0.163957 0.160371 0.144329 0.160515 0.170138 0.153968 0.163110 0.152334 0.148523 0.286508 0.202774 0.156720 0.159854 0.182305 0.157994 0.159818 0.158603 0.155194 0.157846 0.158129 0.158190 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N C C C C C C C C C C C C C C C C C C C C -0.006234 0.074777 0.352992 -0.368548 -0.186286 0.618905 -0.182805 -0.577948 -0.123945 -0.194935 -0.149170 -0.424256 0.101920 0.501959 -0.079575 0.114899 1.105170 -0.052764 -0.435663 1.198730 -0.420690 -0.422392 -0.213575 -0.110959 -0.119608 0.00000 2.72163730e-01 2.21442066e-02 1.78871113e+00 4.52939986e+02 1.26052949e+01 3.27082441e+02 1.09729421e+01 3.73592062e+01 3.11091519e+02 -0.0006 0.0004 0.0006 5.4609 7.5994 10.3211 17.6218 32.3850 45.9961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9280 32.1234 45.7054 56.2761 61.4278 82.3046 86.2929 104.3261 121.1095 139.8177 164.2773 192.3557 213.0254 228.3758 247.2059 265.0757 292.9168 296.2530 314.2400 333.4041 335.7840 341.9437 378.1533 394.5764 406.0493 415.7302 416.3443 430.6224 467.6112 488.8050 519.7708 540.9344 544.1922 574.2898 602.3726 630.6463 638.7023 652.9503 680.9376 711.3058 716.2118 724.6558 738.4157 778.8015 780.4901 819.2721 837.6343 855.3907 858.2473 859.9296 889.8349 901.8202 915.8375 934.7151 944.1625 946.1540 957.2925 969.5773 970.4922 985.3776 986.8698 993.6699 1008.5569 1010.2184 1017.1587 1019.6509 1037.3035 1042.3329 1047.4490 1062.4069 1069.2232 1107.0844 1110.2889 1147.1227 1149.0793 1182.2845 1200.1189 1210.2078 1213.7162 1217.4241 1223.6444 1238.8257 1246.8294 1267.0027 1296.8383 1299.5176 1306.0425 1318.5311 1325.1359 1342.8481 1361.0661 1362.6863 1369.2090 1398.0145 1401.8579 1414.3030 1418.7566 1429.4164 1436.3190 1446.9666 1462.5041 1475.5327 1478.7344 1483.7621 1485.9277 1503.0009 1507.0409 1516.4318 1517.2726 1535.9071 1545.1062 1603.3924 1619.1386 1637.3971 1644.2868 3015.8963 3020.2023 3033.5483 3050.7923 3078.1319 3081.8961 3084.7939 3089.1696 3100.4581 3114.8692 3128.1127 3160.2441 3165.8868 3173.9346 3176.7505 3178.3561 3181.8946 3189.1196 3192.9815 3219.0661 3252.8925 3267.5431 3647.6531 5.5675 4.1696 4.1895 3.7208 5.2768 4.2154 4.0132 5.6321 4.6666 4.9325 5.8480 5.2167 3.9446 4.5277 1.1329 1.8545 2.2633 2.6627 1.9467 2.2297 2.6324 4.2861 2.2772 5.3175 2.3785 4.6448 2.9056 3.0833 2.8432 1.0849 3.2366 3.9840 3.0874 2.9378 5.6845 6.4178 4.6139 6.3936 3.1550 1.6867 5.6475 5.7462 3.5122 2.1092 4.0661 3.9790 1.2806 2.3437 1.3512 2.1595 1.4268 3.3878 1.4038 1.4310 1.7458 1.7097 5.8111 1.3493 1.2482 2.2122 1.6099 1.3864 1.3010 5.6580 4.9738 5.4130 2.8412 1.6333 1.7921 2.1231 2.4845 1.6463 3.0529 1.8558 1.4092 1.1028 1.6183 1.3300 2.3020 1.3734 2.4936 2.2182 3.3830 2.6731 2.3351 3.8535 3.2933 1.6558 6.6015 1.3819 3.3718 1.4732 1.3075 1.2424 1.2376 1.3395 1.7525 1.2343 2.6118 1.3871 2.2559 2.3682 1.0479 1.0456 1.0481 1.0581 1.0633 1.7678 1.1617 3.6574 2.5512 5.2913 6.3072 5.4178 5.8146 1.0360 1.0368 1.0393 1.0847 1.1020 1.1010 1.1016 1.0998 1.1007 1.0998 1.0859 1.0860 1.0880 1.0909 1.0902 1.0903 1.0933 1.0983 1.0952 1.0909 1.0975 1.1012 1.0673 0.0009 0.0025 0.0052 0.0069 0.0117 0.0168 0.0176 0.0361 0.0403 0.0568 0.0930 0.1137 0.1055 0.1391 0.0408 0.0768 0.1144 0.1377 0.1133 0.1460 0.1749 0.2953 0.1919 0.4878 0.2311 0.4730 0.2967 0.3369 0.3663 0.1527 0.5152 0.6868 0.5387 0.5709 1.2153 1.5039 1.1090 1.6060 0.8619 0.5028 1.7068 1.7779 1.1283 0.7537 1.4593 1.5735 0.5294 1.0104 0.5864 0.9409 0.6656 1.6233 0.6937 0.7366 0.9169 0.9017 3.1376 0.7473 0.6927 1.2656 0.9238 0.8065 0.7797 3.4021 3.0319 3.3158 1.8012 1.0455 1.1584 1.4119 1.6735 1.1888 2.2173 1.4388 1.0963 0.9082 1.3733 1.1477 1.9980 1.1993 2.1998 2.0058 3.0986 2.5283 2.3138 3.8341 3.3098 1.6960 6.8299 1.4682 3.6802 1.6118 1.4442 1.4306 1.4330 1.5786 2.0784 1.4859 3.1746 1.7111 2.8429 3.0379 1.3501 1.3562 1.3634 1.4083 1.4228 2.3951 1.5757 5.0834 3.5884 8.0148 9.7421 8.5582 9.2624 5.5518 5.5722 5.6348 5.9483 6.1519 6.1613 6.1764 6.1836 6.2343 6.2870 6.2604 6.3905 6.4252 6.4746 6.4821 6.4896 6.5219 6.5814 6.5788 6.6603 6.8424 6.9273 8.3666 0.1672 0.3280 0.6183 0.2698 0.1983 0.0564 1.0766 0.2507 0.2047 2.5630 0.4045 6.5429 0.5897 4.6912 0.3849 3.1665 0.4472 0.6951 4.9670 1.0551 1.4438 0.4717 2.9198 6.5034 1.0029 1.0434 0.5449 0.1034 2.7443 207.6090 22.3793 10.8858 18.6267 22.9754 15.3363 0.5355 16.7102 1.4406 69.8672 78.6149 12.7259 10.0916 6.2663 90.4205 11.3285 21.4785 1.7092 74.1712 23.4874 22.0874 28.8994 81.6007 5.1980 3.4924 1.3645 9.0964 17.6080 3.8776 2.8413 94.9369 47.1636 0.4317 0.3535 3.7052 79.0087 9.3875 21.1830 31.7616 66.3257 33.8462 166.0740 12.8451 109.2659 40.1317 40.7645 0.3057 287.8912 66.6002 11.5012 50.3474 55.1920 156.8207 130.9793 2.4737 57.2142 12.4676 2.8057 23.6514 17.1841 1.9051 35.3374 0.5956 2.6939 19.9700 13.4560 6.6565 5.6125 5.5150 0.0791 51.5029 107.4776 6.0580 0.6556 3.7613 3.2461 11.8595 13.3637 164.8486 19.2109 85.6277 106.8311 4.8369 12.3028 39.3705 49.5881 40.6462 44.1984 35.5824 30.2947 2.9708 99.2233 42.5205 61.8165 48.0794 46.1863 8.4494 4.9924 2.2547 26.7276 3.3956 0.7972 33.7635 18.1656 5.2114 10.6772 0.3222 6.9854 380.6839 0.00 0.00 -0.00 -0.02 -0.12 0.08 0.06 -0.07 0.04 0.13 -0.05 0.02 0.19 -0.07 0.02 -0.05 0.07 -0.04 -0.04 -0.00 0.01 -0.02 -0.06 0.05 -0.10 0.06 -0.03 0.03 0.09 -0.07 -0.09 0.12 -0.07 -0.02 -0.09 0.06 0.10 -0.08 0.04 -0.02 -0.13 0.08 -0.04 -0.02 0.03 0.21 -0.06 0.01 -0.03 -0.02 0.02 -0.02 -0.10 0.06 -0.04 0.01 0.00 -0.04 0.03 -0.02 -0.07 0.03 0.03 -0.01 0.10 -0.09 -0.07 0.08 -0.01 -0.01 0.15 -0.12 -0.05 0.14 -0.08 -0.10 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Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF59/ #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 bitertanol_RR CONF59 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.7496366125 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0536401225 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.780315 0.000000 2.990482 2.356016 0.000000 2.832378 2.989590 1.362694 0.000000 4.868408 4.382019 2.188665 2.254454 0.000000 2.483720 3.807618 3.194207 3.714902 4.806906 0.000000 1.426229 2.370815 2.512912 3.013310 4.565443 1.560703 0.000000 2.450297 1.418564 1.459960 2.459889 3.614412 2.631970 1.541876 0.000000 3.819417 4.264647 3.678931 4.597563 5.124582 1.539270 2.543108 3.021988 0.000000 3.003455 4.557062 3.142969 3.309570 4.113999 1.538883 2.584214 3.289817 2.518401 0.000000 2.928465 4.823539 4.614977 4.928454 6.254741 1.541745 2.485989 3.907960 2.502352 2.501077 0.000000 4.132387 1.381480 2.972900 3.686275 4.568181 5.008071 3.682615 2.423973 5.208162 5.675371 6.122693 0.000000 4.287340 3.435394 1.347608 2.211821 1.323006 3.988324 3.670306 2.538582 4.099055 3.678028 5.506529 3.648592 0.000000 5.113429 2.458619 3.283957 4.288610 4.488902 5.413726 4.364632 2.919547 5.242352 6.031280 6.676264 1.394367 3.462924 0.000000 4.819395 2.347269 4.059873 4.429778 5.467216 6.151473 4.701430 3.637889 6.506364 6.788548 7.135379 1.395804 4.766019 2.415280 0.000000 4.092165 4.101485 2.098156 1.319577 1.362451 4.605154 4.185122 3.500595 5.317528 3.859143 5.891859 4.520568 2.105110 4.847931 5.232356 0.000000 6.916487 4.193576 5.317492 5.961535 6.142851 7.708379 6.475242 5.112624 7.655164 8.287654 8.883645 2.815786 5.451866 2.440677 2.434316 6.381956 0.000000 6.425615 3.705788 4.511654 5.402084 5.334662 6.802630 5.747746 4.301699 6.562406 7.375694 8.065005 2.408050 4.481599 1.393971 2.775763 5.786166 1.400488 0.000000 6.193683 3.632829 5.102513 5.516578 6.179949 7.397104 6.003524 4.814521 7.601391 8.001845 8.442897 2.411409 5.547537 2.785709 1.388399 6.113845 1.404899 2.400202 0.000000 8.392833 5.677504 6.700520 7.313761 7.279713 9.159311 7.953721 6.572487 9.031034 9.709954 10.350629 4.300125 6.688936 3.801041 3.796397 7.602817 1.484341 2.512833 2.517699 0.000000 9.210150 6.531642 7.145512 7.789827 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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;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6257,-1.1863,-1.4996;-1.0139,-1.0974,-.5505;-2.0373,.9982,-.2158;-2.4198,1.3764,-1.4679;-1.8967,3.1823,-.2239;-4.5721,-.6924,.743;-3.3415,-1.1468,-.1025;-2.0175,-.4077,.1772;-4.2111,-.6697,2.2392;-5.1185,.6819,.3177;-5.6723,-1.7488,.5181;.3189,-.8113,-.3267;-1.727,2.0925,.5068;.8209,-.2294,.8368;1.1913,-1.1866,-1.3496;-2.3206,2.6914,-1.4221;3.0903,-.4,-.0453;2.1944,-.0283,.965;2.5577,-.9874,-1.2051;4.5507,-.1817,.1056;5.0472,.9813,.7161;5.4734,-1.1341,-.3561;6.418,1.183,.863;6.8443,-.9312,-.211;7.3235,.2278,.4001;-3.1278,-2.181,.1842;-1.8118,-.4233,1.2461;-5.1186,-.546,2.8372;-3.733,-1.6046,2.5507;-3.5432,.1586,2.4921;-6.0481,.8858,.8576;-5.3446,.7079,-.7511;-4.4279,1.4965,.5436;-5.9476,-1.8159,-.5369;-6.569,-1.4862,1.0871;-5.3423,-2.7397,.8475;-3.4596,-.3046,-1.8734;-1.3952,2.0421,1.5317;.171,.0563,1.6524;.7827,-1.6258,-2.2523;-2.5589,3.3122,-2.2722;2.5701,.4072,1.884;3.2173,-1.2693,-2.0179;4.3562,1.7429,1.0605;5.1156,-2.0497,-.814;6.7792,2.0922,1.3317;7.5386,-1.6842,-.5686;8.3905,.3853,.5138; 0.5644186 0.0905667 0.0862327 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= 688 RedAO= T EigKep= 1.10D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.15D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03947913661 -1091.03947913681 -0.000000000199 -1091.03947914 2 1.086280255219e+03 -6.793661091904e+03 2.488648495673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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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2.09580 2.09745 2.11191 2.12383 2.13004 2.14375 2.15663 2.16807 2.20263 2.21081 2.21563 2.23029 2.23732 2.25806 2.26194 2.27447 2.28243 2.29924 2.31935 2.33146 2.33908 2.34723 2.34958 2.35538 2.39791 2.39985 2.40573 2.42010 2.42525 2.42961 2.44034 2.44134 2.44777 2.45033 2.45945 2.46590 2.47684 2.49179 2.50972 2.53273 2.53956 2.54588 2.54966 2.55858 2.57045 2.57773 2.59626 2.60230 2.61042 2.61451 2.63302 2.63604 2.64566 2.65697 2.66538 2.67178 2.67723 2.67875 2.69109 2.70117 2.70449 2.70690 2.72425 2.73146 2.74416 2.74677 2.75837 2.75957 2.76439 2.76848 2.77120 2.78694 2.79898 2.80314 2.81014 2.81171 2.82291 2.82472 2.83726 2.84011 2.84510 2.85413 2.86017 2.86948 2.87384 2.87916 2.88261 2.90100 2.91060 2.92536 2.93113 2.93583 2.94150 2.95091 2.96026 2.97918 2.98516 3.00622 3.01351 3.03746 3.04213 3.04922 3.06411 3.08714 3.09044 3.09859 3.11820 3.12642 3.14526 3.15782 3.17801 3.19049 3.20376 3.21704 3.23087 3.23708 3.25541 3.27717 3.28490 3.29456 3.31805 3.33685 3.36517 3.38145 3.40661 3.44210 3.47052 3.49926 3.52504 3.53042 3.55757 3.57891 3.59345 3.63541 3.64475 3.65146 3.68934 3.71490 3.72983 3.78799 3.79934 3.80699 3.80833 3.83197 3.83476 3.83994 3.86322 3.88857 3.93856 3.95044 3.98450 3.99022 4.02649 4.03047 4.04243 4.06377 4.14816 4.15294 4.16918 4.17761 4.20784 4.21108 4.25256 4.29939 4.30100 4.34603 4.48665 4.50466 4.68436 4.81011 4.83213 4.86737 5.06962 5.12387 5.17940 5.42443 5.44282 5.45586 5.69546 5.84295 23.58404 23.73247 23.78023 23.81815 23.82136 23.93526 23.94591 23.95754 23.96068 23.96467 23.97571 23.98878 23.99337 24.01996 24.04122 24.07781 24.09840 24.10993 24.18209 24.19642 35.50560 35.53609 35.70109 49.96946 50.00924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.292742 0.074777 0.352992 -0.368548 -0.186286 0.618905 -0.374461 -0.803571 -0.592603 -0.679556 -0.613137 -0.424256 -0.100855 0.345239 -0.239428 -0.067406 1.105170 -0.210758 -0.595481 1.198730 -0.579293 -0.577586 -0.371422 -0.269088 -0.277797 0.191656 0.225623 0.163957 0.160371 0.144329 0.160515 0.170138 0.153968 0.163110 0.152334 0.148523 0.286508 0.202774 0.156720 0.159854 0.182305 0.157994 0.159818 0.158603 0.155194 0.157846 0.158129 0.158190 -0.00000 0.6918 0.0563 4.5465 4.5991 -141.4621 -160.5300 -145.4090 -2.9433 -11.8434 -0.4573 7.6716 -11.3963 3.7247 -2.9433 -11.8434 -0.4573 62.9406 -46.2105 -8.5181 24.3187 11.9933 34.2559 -21.5071 19.1362 -8.6172 55.5167 -13613.5141 -1969.5106 -1020.6040 -85.7771 -111.0045 81.2064 -46.4270 -1.7929 -3.4472 -2706.4339 -2695.3350 -414.7644 69.6524 19.0636 -52.3180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-244 PAULAPLA 2021-07-08T00:00:00.000 0 Wavefunction bitertanol_RR CONF59 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0394791 RMSD=8.660e-10 Dipole=0.2590192,-0.134304,1.7857555 Quadrupole=5.8339107,-8.3268207,2.49291,-1.4063265,-8.9397267,-1.3201709 PG=C01 [X(C20H23N3O2)] 0 -3.6736595326 -1.072199129 -1.618758786 0 -1.0689204105 -1.0675901621 -0.6464090188 0 -2.0952642504 0.991146133 -0.1374566928 0 -2.4686744544 1.477411002 -1.3544388316 0 -1.955215046 3.1675762981 0.0463691509 0 -4.6366158445 -0.7758164435 0.6514255039 0 -3.3997151738 -1.1550286516 -0.221539473 0 -2.0779989908 -0.4437501982 0.1313487799 0 -4.2865924609 -0.8840466692 2.1464584446 0 -5.1801760852 0.6306181464 0.3437816428 0 -5.7348217409 -1.8081257754 0.3269871553 0 0.2621827468 -0.8025817292 -0.3886863998 0 -1.7905289994 2.0180500772 0.6802555675 0 0.7554985374 -0.3247449304 0.8248088511 0 1.1421702492 -1.0874272444 -1.4340356441 0 -2.3701422154 2.7833874111 -1.1931896939 0 3.0312695732 -0.418493313 -0.0521083084 0 2.1278935692 -0.1361894047 0.9801627101 0 2.50743988 -0.9021880082 -1.2626388993 0 4.4904977675 -0.2147819898 0.127958294 0 4.9821679997 0.8902601647 0.8413748251 0 5.416834548 -1.1235829563 -0.4083763546 0 6.3518307919 1.0777878451 1.015366635 0 6.7865513041 -0.9346621642 -0.2360554301 0 7.2610093399 0.1663752811 0.4774849671 0 -3.1878255437 -2.2104130451 -0.0246563545 0 -1.8801510732 -0.552672292 1.1963079462 0 -5.1984837578 -0.8127353802 2.7463344022 0 -3.8105565527 -1.8427194608 2.3786545716 0 -3.6207374304 -0.0812432353 2.4756497023 0 -6.113772603 0.7869195512 0.8925819158 0 -5.3984981072 0.7499281578 -0.7202410481 0 -4.4915229358 1.422066351 0.6450005533 0 -6.0023795578 -1.7827048409 -0.7318122019 0 -6.6357281032 -1.5958347425 0.9101517798 0 -5.4070056085 -2.8240842536 0.5710013282 0 -3.5050036423 -0.1612828711 -1.9128450866 0 -1.4662969609 1.8781930137 1.6992604696 0 0.0995400955 -0.1111652244 1.6575405409 0 0.7403515006 -1.4459461401 -2.3746129043 0 -2.6024228707 3.4761537842 -1.9875352836 0 2.4967019752 0.2172316586 1.9364293024 0 3.1730631762 -1.1122346532 -2.0921388558 0 4.2885152532 1.6190631232 1.2459095989 0 5.0626284847 -1.9955558551 -0.9470755518 0 6.7092968202 1.9425007468 1.5643279941 0 7.4836350844 -1.6537737644 -0.6529619081 0 8.3270863051 0.3129544947 0.6123540062 Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6737,-1.0722,-1.6188;-1.0689,-1.0676,-.6464;-2.0953,.9911,-.1375;-2.4687,1.4774,-1.3544;-1.9552,3.1676,.0464;-4.6366,-.7758,.6514;-3.3997,-1.155,-.2215;-2.078,-.4437,.1313;-4.2866,-.884,2.1465;-5.1802,.6306,.3438;-5.7348,-1.8081,.327;.2622,-.8026,-.3887;-1.7905,2.0181,.6803;.7555,-.3247,.8248;1.1422,-1.0874,-1.434;-2.3701,2.7834,-1.1932;3.0313,-.4185,-.0521;2.1279,-.1362,.9802;2.5074,-.9022,-1.2626;4.4905,-.2148,.128;4.9822,.8903,.8414;5.4168,-1.1236,-.4084;6.3518,1.0778,1.0154;6.7866,-.9347,-.2361;7.261,.1664,.4775;-3.1878,-2.2104,-.0247;-1.8802,-.5527,1.1963;-5.1985,-.8127,2.7463;-3.8106,-1.8427,2.3787;-3.6207,-.0812,2.4756;-6.1138,.7869,.8926;-5.3985,.7499,-.7202;-4.4915,1.4221,.645;-6.0024,-1.7827,-.7318;-6.6357,-1.5958,.9102;-5.407,-2.8241,.571;-3.505,-.1613,-1.9128;-1.4663,1.8782,1.6993;.0995,-.1112,1.6575;.7404,-1.4459,-2.3746;-2.6024,3.4762,-1.9875;2.4967,.2172,1.9364;3.1731,-1.1122,-2.0921;4.2885,1.6191,1.2459;5.0626,-1.9956,-.9471;6.7093,1.9425,1.5643;7.4836,-1.6538,-.653;8.3271,.313,.6124; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF59/ #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 bitertanol_RR CONF59 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.7496366125 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0536401225 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.780315 0.000000 2.990482 2.356016 0.000000 2.832378 2.989590 1.362694 0.000000 4.868408 4.382019 2.188665 2.254454 0.000000 2.483720 3.807618 3.194207 3.714902 4.806906 0.000000 1.426229 2.370815 2.512912 3.013310 4.565443 1.560703 0.000000 2.450297 1.418564 1.459960 2.459889 3.614412 2.631970 1.541876 0.000000 3.819417 4.264647 3.678931 4.597563 5.124582 1.539270 2.543108 3.021988 0.000000 3.003455 4.557062 3.142969 3.309570 4.113999 1.538883 2.584214 3.289817 2.518401 0.000000 2.928465 4.823539 4.614977 4.928454 6.254741 1.541745 2.485989 3.907960 2.502352 2.501077 0.000000 4.132387 1.381480 2.972900 3.686275 4.568181 5.008071 3.682615 2.423973 5.208162 5.675371 6.122693 0.000000 4.287340 3.435394 1.347608 2.211821 1.323006 3.988324 3.670306 2.538582 4.099055 3.678028 5.506529 3.648592 0.000000 5.113429 2.458619 3.283957 4.288610 4.488902 5.413726 4.364632 2.919547 5.242352 6.031280 6.676264 1.394367 3.462924 0.000000 4.819395 2.347269 4.059873 4.429778 5.467216 6.151473 4.701430 3.637889 6.506364 6.788548 7.135379 1.395804 4.766019 2.415280 0.000000 4.092165 4.101485 2.098156 1.319577 1.362451 4.605154 4.185122 3.500595 5.317528 3.859143 5.891859 4.520568 2.105110 4.847931 5.232356 0.000000 6.916487 4.193576 5.317492 5.961535 6.142851 7.708379 6.475242 5.112624 7.655164 8.287654 8.883645 2.815786 5.451866 2.440677 2.434316 6.381956 0.000000 6.425615 3.705788 4.511654 5.402084 5.334662 6.802630 5.747746 4.301699 6.562406 7.375694 8.065005 2.408050 4.481599 1.393971 2.775763 5.786166 1.400488 0.000000 6.193683 3.632829 5.102513 5.516578 6.179949 7.397104 6.003524 4.814521 7.601391 8.001845 8.442897 2.411409 5.547537 2.785709 1.388399 6.113845 1.404899 2.400202 0.000000 8.392833 5.677504 6.700520 7.313761 7.279713 9.159311 7.953721 6.572487 9.031034 9.709954 10.350629 4.300125 6.688936 3.801041 3.796397 7.602817 1.484341 2.512833 2.517699 0.000000 9.210150 6.531642 7.145512 7.789827 7.344759 9.763857 8.693041 7.220089 9.526874 10.177831 11.063442 5.163044 6.867845 4.397868 4.882041 7.860016 2.513395 3.036403 3.709990 1.404215 0.000000 9.170864 6.490363 7.808784 8.357120 8.542128 10.115136 8.818585 7.544932 10.036984 10.767525 11.196821 5.164675 7.937321 4.887427 4.396139 8.747420 2.512966 3.704068 3.040289 1.404163 2.409643 0.000000 10.586384 7.901373 8.525839 9.142045 8.620509 11.149631 10.080082 8.611539 10.876774 11.560198 12.445462 6.526176 8.203317 5.772551 6.150471 9.157489 3.795324 4.395068 4.887633 2.433678 1.393347 2.783396 0.000000 10.552099 7.867305 9.088735 9.629542 9.660569 11.458691 10.188660 8.885732 11.326670 12.082586 12.564424 6.527490 9.117261 6.153944 5.772134 9.929000 3.795050 4.880557 4.400650 2.433638 2.783343 1.393381 2.409356 0.000000 11.202468 8.495501 9.412665 9.987067 9.702158 11.936141 10.765026 9.365316 11.714776 12.450562 13.145833 7.118476 9.241221 6.533261 6.531931 10.119238 4.302701 5.166537 5.173614 2.818366 2.418583 2.418620 1.395204 1.395182 0.000000 2.018100 2.486439 3.384730 3.985668 5.517893 2.148057 1.094302 2.092164 2.771331 3.489508 2.602437 3.743937 4.508796 4.452768 4.690022 5.193469 6.472161 5.793870 5.973282 7.934890 8.781400 8.681510 10.143912 10.057854 10.727508 0.000000 3.378044 2.078182 2.051482 3.312689 3.894643 2.818650 2.163839 1.088644 2.608363 3.607928 4.146127 2.676613 2.623539 2.671444 4.042165 4.132685 5.069379 4.035418 5.041779 6.468439 7.021357 7.493127 8.393847 8.792571 9.197530 2.439031 0.000000 4.631031 5.350603 4.604369 5.432584 5.800990 2.169263 3.487264 4.087998 1.093838 2.802831 2.670525 6.296613 4.888372 6.275373 7.599661 6.037505 8.701468 7.566563 8.686836 10.054343 10.496415 11.078529 11.831318 12.351137 12.702177 3.697924 3.671723 0.000000 4.073298 4.155527 4.159788 5.172997 5.829658 2.191797 2.720794 3.163741 1.095253 3.483384 2.813065 5.032620 4.676603 5.056436 6.295759 6.019446 7.399163 6.335078 7.352598 8.753475 9.335117 9.665891 10.661240 10.952624 11.411857 2.509760 2.605500 1.767031 0.000000 4.212953 4.151132 3.210204 4.292579 4.385225 2.200508 2.911476 2.829700 1.093720 2.735591 3.473935 4.878711 3.313629 4.683589 6.243664 4.819801 7.124079 5.940224 7.225186 8.445213 8.810486 9.543678 10.145339 10.788574 11.066453 3.312447 2.211018 1.760010 1.774327 0.000000 3.964506 5.590906 4.153444 4.337352 4.865923 2.163861 3.518315 4.287364 2.775414 1.094173 2.682864 6.694846 4.500133 6.958971 7.846976 4.727695 9.272392 8.293664 9.045627 10.678886 11.096540 11.759992 12.469601 13.063538 13.395603 4.287948 4.450877 2.614010 3.798449 3.078154 0.000000 2.665061 4.696176 3.362912 3.084689 4.276554 2.188568 2.805833 3.629847 3.481978 1.092723 2.784500 5.879075 4.072710 6.435354 6.831231 3.678257 8.536545 7.766798 8.094908 9.972078 10.498408 10.980834 11.882342 12.310472 12.729423 3.759592 4.212920 3.807764 4.341260 3.750333 1.764705 0.000000 3.466247 4.424967 2.557340 2.844774 3.136562 2.202676 2.929907 3.093575 2.759444 1.091497 3.475783 5.349326 2.766190 5.533075 6.508337 3.119679 7.775990 6.808610 7.617528 9.144578 9.490638 10.284235 10.855138 11.555319 11.820611 3.917011 3.320060 3.147973 3.758736 2.523784 1.759660 1.771513 0.000000 2.591222 4.985750 4.828360 4.847999 6.441303 2.189174 2.725476 4.235400 3.469287 2.767137 1.092378 6.350049 5.846312 7.086440 7.212567 5.852796 9.161326 8.470136 8.571704 10.644156 11.414024 11.442793 12.800842 12.826601 13.460267 2.933380 4.714170 3.699269 3.805613 4.342235 3.042044 2.603658 3.801166 0.000000 3.929813 5.804418 5.329706 5.651331 6.733751 2.176194 3.456416 4.765158 2.748369 2.719651 1.093975 7.063810 6.048882 7.500212 8.139373 6.465049 9.785853 8.884623 9.423359 11.238863 11.881116 12.133664 13.260317 13.487347 14.014703 3.624859 4.877047 2.459773 3.193595 3.719535 2.439316 3.113121 3.711556 1.769773 0.000000 3.296762 4.835943 5.101522 5.553735 6.934702 2.189833 2.728201 4.116014 2.738820 3.469589 1.095070 6.094848 6.044593 6.654891 7.065965 6.616543 8.796569 8.010424 8.348315 10.245258 11.036502 11.000291 12.397270 12.365439 13.016535 2.378268 4.241347 2.970030 2.603716 3.787033 3.693546 3.800124 4.344350 1.770950 1.770135 0.000000 0.971957 2.891324 2.543120 2.017700 4.161931 2.869439 1.964467 2.508956 4.196572 2.919876 3.563850 4.114124 3.796457 5.066887 4.762691 3.236804 6.800836 6.332429 6.092716 8.252017 8.984629 9.098827 10.356974 10.455900 11.033045 2.804424 3.529896 5.000022 4.619260 4.390750 3.946541 2.416181 3.165879 3.203238 4.452941 4.108238 0.000000 4.958479 3.786517 2.134475 3.238899 2.152580 4.265284 4.077746 2.867742 3.972911 4.145680 5.804514 3.812311 1.078451 3.248688 5.041483 3.162686 5.345107 4.182469 5.682777 6.506377 6.579869 7.799378 7.888693 8.931243 8.977134 4.759438 2.516613 4.718758 4.449980 3.013932 4.841553 4.752807 3.235971 6.315721 6.278103 6.238074 4.622023 0.000000 5.088689 2.754675 3.042083 4.265128 4.191424 4.887249 4.106748 2.679842 4.480463 5.491048 6.220115 2.166000 3.010150 1.081360 3.405585 4.754411 3.407695 2.138617 3.866671 4.650900 5.050647 5.793671 6.396650 6.998569 7.263346 4.247752 2.080106 5.454056 4.336720 3.809286 6.324316 6.051756 4.945088 6.762875 6.937339 6.233983 5.073746 2.532021 0.000000 4.493829 2.530476 4.357178 4.459217 5.866159 6.206268 4.675522 3.902222 6.784245 6.837721 7.025503 2.141604 5.266578 3.390224 1.083826 5.381282 3.420233 3.859437 2.157489 4.673567 5.813213 5.083257 7.024948 6.433613 7.297467 4.640828 4.518456 7.867326 6.592552 6.663825 7.914497 6.726387 6.687008 6.948138 8.075809 6.954560 4.459443 5.702249 4.295409 0.000000 4.687330 4.979544 3.139309 2.100874 2.156586 5.401972 5.020186 4.486684 6.240006 4.491873 6.564491 5.391647 3.146799 5.799288 5.929132 1.079289 7.117067 6.650725 6.768017 8.270903 8.497976 9.378689 9.744139 10.520257 10.691971 6.044223 5.185554 6.895189 6.986674 5.797591 5.277938 4.105652 3.836433 6.386872 7.098536 7.355596 3.748490 4.175730 5.784120 5.962469 0.000000 7.237082 4.586446 5.097656 6.088746 5.665371 7.315846 6.427104 4.962167 6.875319 7.851234 8.628462 3.382197 4.816770 2.135703 3.859653 6.329759 2.155038 1.084146 3.389285 2.726247 2.798152 3.977822 4.055975 4.944629 4.982944 6.484841 4.505261 7.805938 6.649848 6.148407 8.692205 8.347206 7.207961 9.129822 9.367056 8.578029 7.140074 4.303534 2.435571 4.943280 7.212430 0.000000 6.863185 4.481802 6.000022 6.251373 7.013504 8.284408 6.833915 5.741465 8.582787 8.873999 9.256719 3.386866 6.490154 3.869540 2.135004 6.834552 2.159423 3.388817 1.084087 2.733109 3.986019 2.805298 4.955538 4.066187 4.994909 6.778007 6.054913 9.673847 8.324214 8.251264 9.937840 8.878143 8.524113 9.299934 10.269372 9.145508 6.747817 6.696344 4.950634 2.471688 7.377024 4.295848 0.000000 8.879496 6.284989 6.562059 7.241650 6.543772 9.259958 8.304088 6.784537 8.978253 9.562791 10.632842 4.974698 6.118328 4.054371 4.940312 7.186277 2.723445 2.796394 3.977657 2.157220 1.084415 3.395861 2.145554 3.867547 3.396542 8.495581 6.539980 9.907980 8.880429 8.182883 10.441499 9.922670 8.802782 11.017528 11.392427 10.686449 8.595714 5.778455 4.550895 5.923844 7.835112 2.377508 4.454973 0.000000 8.810589 6.208656 7.798160 8.303491 8.768979 9.905469 8.534878 7.386451 9.910264 10.652612 10.873973 4.977878 8.106973 4.947985 4.053618 8.839963 2.722960 3.972928 2.797145 2.157356 3.396022 1.084433 3.867643 2.145450 3.396498 8.304638 7.407982 10.969538 9.477196 9.527879 11.663552 10.817777 10.271157 11.069148 11.851608 10.611515 8.814850 8.039645 5.913307 4.584977 9.474976 4.449158 2.379471 4.298128 0.000000 11.270592 8.628364 9.017840 9.642130 8.881372 11.702665 10.722693 9.217602 11.368282 12.023740 13.055815 7.274271 8.546013 6.413658 7.011672 9.526133 4.659940 5.064727 5.808580 3.411758 2.147754 3.868190 1.084836 3.394910 2.154121 10.850097 8.952092 12.279402 11.209743 10.565778 12.892545 12.379022 11.250528 13.443814 13.821630 13.058017 10.993115 8.176960 6.922075 7.913604 10.083449 4.567381 5.933473 2.462963 4.952470 0.000000 11.214108 8.572623 9.950712 10.456809 10.621976 12.221813 10.903311 9.669754 12.123015 12.906745 13.255630 7.276245 10.063294 7.015550 6.414437 10.820221 4.659453 5.801218 5.069429 3.411657 3.868138 2.147694 3.394957 1.084831 2.154162 10.704424 9.607951 13.156698 11.695519 11.643374 13.900906 13.104643 12.431810 13.486861 14.205742 13.001397 11.160870 9.905000 7.889418 6.962697 11.394113 5.922424 4.576628 4.952370 2.462639 4.295249 0.000000 12.284723 9.579944 10.471273 11.035066 10.686203 13.009401 11.847710 10.443647 12.762883 13.513666 14.223842 8.202998 10.260512 7.601364 7.600776 11.126263 5.387226 6.226315 6.233815 3.902891 3.402089 3.402219 2.156159 2.156292 1.084525 11.805353 10.260507 13.739072 12.453478 12.098667 14.451352 13.797044 12.866543 14.544145 15.087013 14.087867 12.107844 9.977058 8.304505 8.341118 11.671308 5.979609 5.992445 4.291546 4.291588 2.485743 2.486052 0.000000 C20H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6257,-1.1863,-1.4996;-1.0139,-1.0974,-.5505;-2.0373,.9982,-.2158;-2.4198,1.3764,-1.4679;-1.8967,3.1823,-.2239;-4.5721,-.6924,.743;-3.3415,-1.1468,-.1025;-2.0175,-.4077,.1772;-4.2111,-.6697,2.2392;-5.1185,.6819,.3177;-5.6723,-1.7488,.5181;.3189,-.8113,-.3267;-1.727,2.0925,.5068;.8209,-.2294,.8368;1.1913,-1.1866,-1.3496;-2.3206,2.6914,-1.4221;3.0903,-.4,-.0453;2.1944,-.0283,.965;2.5577,-.9874,-1.2051;4.5507,-.1817,.1056;5.0472,.9813,.7161;5.4734,-1.1341,-.3561;6.418,1.183,.863;6.8443,-.9312,-.211;7.3235,.2278,.4001;-3.1278,-2.181,.1842;-1.8118,-.4233,1.2461;-5.1186,-.546,2.8372;-3.733,-1.6046,2.5507;-3.5432,.1586,2.4921;-6.0481,.8858,.8576;-5.3446,.7079,-.7511;-4.4279,1.4965,.5436;-5.9476,-1.8159,-.5369;-6.569,-1.4862,1.0871;-5.3423,-2.7397,.8475;-3.4596,-.3046,-1.8734;-1.3952,2.0421,1.5317;.171,.0563,1.6524;.7827,-1.6258,-2.2523;-2.5589,3.3122,-2.2722;2.5701,.4072,1.884;3.2173,-1.2693,-2.0179;4.3562,1.7429,1.0605;5.1156,-2.0497,-.814;6.7792,2.0922,1.3317;7.5386,-1.6842,-.5686;8.3905,.3853,.5138; 0.5644186 0.0905667 0.0862327 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= 688 RedAO= T EigKep= 1.10D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.15D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03947913661 -1091.03947914 1 1.086280255428e+03 -6.793661092186e+03 2.488648495747e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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 4.5931 269.93 0.7565 0.000 90 91 0.69930 -1090.87068484 2 Singlet-A 4.7016 263.71 0.0107 0.000 88 91 0.24478 90 92 0.64429 3 Singlet-A 4.8503 255.62 0.0067 0.000 88 91 0.12998 89 91 -0.32879 90 94 0.59746 4 Singlet-A 4.9065 252.69 0.0030 0.000 90 93 0.69867 5 Singlet-A 5.4626 226.97 0.0475 0.000 87 94 -0.20857 89 91 0.52160 90 92 -0.11169 90 94 0.29937 90 95 -0.21679 6 Singlet-A 5.5547 223.21 0.0056 0.000 88 91 0.14951 89 91 0.17313 90 95 0.60050 90 96 -0.22431 7 Singlet-A 5.6397 219.84 0.1039 0.000 87 92 -0.21803 88 91 0.57171 90 92 -0.21483 90 94 -0.16517 90 95 -0.13896 8 Singlet-A 5.6857 218.06 0.0117 0.000 87 91 0.49913 90 96 -0.10831 90 97 -0.45411 9 Singlet-A 5.8024 213.68 0.0112 0.000 89 92 0.67862 90 97 -0.13234 10 Singlet-A 5.8563 211.71 0.0012 0.000 87 91 0.15346 89 94 0.10847 90 95 0.19784 90 96 0.58944 90 99 -0.18015 PT35712.600S Thu Jul 8 07:00:08 2021 -19.16798 -19.12223 -14.41392 -14.35627 -14.32224 -10.28848 -10.25342 -10.24351 -10.23404 -10.23317 -10.18882 -10.18667 -10.18633 -10.18162 -10.18103 -10.18026 -10.17689 -10.17560 -10.17552 -10.17488 -10.17483 -10.17407 -10.15614 -10.15071 -10.14948 -1.10942 -1.07839 -1.02666 -0.91991 -0.87607 -0.86286 -0.85223 -0.81988 -0.78815 -0.76142 -0.75392 -0.74791 -0.71605 -0.68526 -0.68329 -0.66752 -0.64877 -0.63966 -0.62752 -0.60729 -0.59829 -0.58600 -0.56732 -0.54856 -0.54168 -0.52789 -0.51961 -0.48846 -0.48382 -0.47812 -0.46747 -0.46468 -0.45463 -0.45161 -0.44411 -0.44114 -0.43751 -0.43116 -0.42952 -0.42067 -0.41711 -0.41022 -0.39085 -0.38847 -0.37910 -0.37790 -0.37468 -0.37292 -0.36188 -0.35694 -0.35265 -0.34617 -0.34536 -0.33659 -0.33148 -0.32736 -0.32045 -0.30980 -0.30249 -0.28793 -0.28009 -0.27202 -0.26485 -0.26003 -0.22484 -0.03782 -0.02341 -0.02236 -0.01703 0.00237 0.00999 0.01130 0.01844 0.01947 0.02286 0.02593 0.03181 0.03517 0.03737 0.04085 0.04327 0.04580 0.04987 0.05241 0.05408 0.05884 0.05901 0.06715 0.07005 0.07159 0.07471 0.07732 0.08034 0.08393 0.08723 0.08870 0.09619 0.09804 0.10295 0.10695 0.11050 0.11387 0.11653 0.11874 0.12038 0.12072 0.12585 0.12693 0.12779 0.13170 0.13523 0.13699 0.14326 0.14546 0.14688 0.14970 0.15552 0.15723 0.15875 0.15981 0.16342 0.16646 0.16840 0.17037 0.17476 0.17589 0.17845 0.17905 0.18605 0.18766 0.19167 0.19361 0.19691 0.19875 0.19937 0.20493 0.20587 0.20832 0.20945 0.21179 0.21345 0.21526 0.21655 0.21953 0.21985 0.22180 0.22384 0.22650 0.22722 0.22817 0.23158 0.23565 0.23802 0.23967 0.24206 0.24349 0.24638 0.24756 0.25097 0.25385 0.25492 0.25838 0.25919 0.26407 0.26517 0.26694 0.26882 0.27167 0.27631 0.27925 0.28287 0.28411 0.28516 0.28990 0.29226 0.29588 0.29813 0.30093 0.30596 0.30790 0.31174 0.31559 0.31958 0.32115 0.32373 0.32591 0.32871 0.33021 0.33376 0.33830 0.34025 0.34359 0.34998 0.35334 0.35547 0.36397 0.36615 0.37006 0.37387 0.37654 0.38396 0.38634 0.39046 0.40255 0.41442 0.41742 0.42719 0.43169 0.44020 0.44268 0.44431 0.44988 0.46283 0.46646 0.47548 0.47858 0.48282 0.49309 0.50521 0.51444 0.52164 0.52703 0.53125 0.53554 0.53791 0.54422 0.54788 0.55579 0.55944 0.56333 0.56547 0.57323 0.57539 0.57982 0.58522 0.59157 0.59240 0.60173 0.60212 0.61002 0.61111 0.61682 0.61863 0.62286 0.62561 0.63221 0.63900 0.64171 0.64834 0.64904 0.65339 0.66074 0.66200 0.66770 0.67108 0.68082 0.68266 0.68628 0.69085 0.69399 0.69672 0.70236 0.70484 0.70965 0.71569 0.71863 0.72161 0.72887 0.73077 0.73263 0.73809 0.73855 0.74235 0.74802 0.75161 0.75589 0.75919 0.76123 0.76286 0.77236 0.78204 0.79440 0.79767 0.80007 0.80168 0.80894 0.81521 0.82567 0.83031 0.83238 0.83417 0.84639 0.85116 0.85746 0.86253 0.86879 0.87221 0.87856 0.88543 0.88705 0.89181 0.90888 0.91242 0.91819 0.92248 0.92774 0.92847 0.93600 0.94225 0.94542 0.97062 0.97871 0.98636 0.99176 0.99433 1.00277 1.01328 1.01736 1.02881 1.03108 1.03243 1.03727 1.05391 1.06439 1.07077 1.07513 1.07674 1.08192 1.09412 1.09935 1.10697 1.11588 1.12525 1.12860 1.13834 1.14286 1.15011 1.15426 1.16581 1.16720 1.17468 1.17969 1.19200 1.20487 1.23273 1.23765 1.26232 1.27485 1.28701 1.29366 1.30951 1.31922 1.32465 1.32783 1.33998 1.35356 1.36652 1.38941 1.40007 1.41048 1.41860 1.42864 1.45694 1.46867 1.47192 1.47566 1.48316 1.49225 1.49899 1.50143 1.51349 1.51859 1.51913 1.52647 1.53453 1.53625 1.54472 1.54629 1.55013 1.55402 1.56133 1.56182 1.57653 1.57878 1.58525 1.59900 1.59961 1.60700 1.62093 1.62674 1.64001 1.64161 1.65981 1.66107 1.66288 1.66633 1.67051 1.67239 1.67884 1.69106 1.69637 1.70243 1.70469 1.71605 1.72699 1.73724 1.74388 1.74619 1.75287 1.75585 1.75905 1.76922 1.77530 1.77665 1.78396 1.78796 1.79610 1.79908 1.80122 1.80685 1.82767 1.83201 1.84235 1.85189 1.85760 1.86222 1.86362 1.87277 1.88348 1.90412 1.91230 1.91678 1.92801 1.93097 1.93735 1.94408 1.94638 1.95176 1.95640 1.96655 1.97557 1.97967 1.99930 2.01105 2.01414 2.01953 2.02602 2.02926 2.03037 2.03663 2.05093 2.06293 2.06710 2.08797 2.09091 2.09580 2.09745 2.11191 2.12383 2.13004 2.14375 2.15663 2.16807 2.20263 2.21081 2.21563 2.23029 2.23732 2.25806 2.26194 2.27447 2.28243 2.29924 2.31935 2.33146 2.33908 2.34723 2.34958 2.35538 2.39791 2.39985 2.40573 2.42010 2.42525 2.42961 2.44034 2.44134 2.44777 2.45033 2.45945 2.46590 2.47684 2.49179 2.50972 2.53273 2.53956 2.54588 2.54966 2.55858 2.57045 2.57773 2.59626 2.60230 2.61042 2.61451 2.63302 2.63604 2.64566 2.65697 2.66538 2.67178 2.67723 2.67875 2.69109 2.70117 2.70449 2.70690 2.72425 2.73146 2.74416 2.74677 2.75837 2.75957 2.76439 2.76848 2.77120 2.78694 2.79898 2.80314 2.81014 2.81171 2.82291 2.82472 2.83726 2.84011 2.84510 2.85413 2.86017 2.86948 2.87384 2.87916 2.88261 2.90100 2.91060 2.92536 2.93113 2.93583 2.94150 2.95091 2.96026 2.97918 2.98516 3.00622 3.01351 3.03746 3.04213 3.04922 3.06411 3.08714 3.09044 3.09859 3.11820 3.12642 3.14526 3.15782 3.17801 3.19049 3.20376 3.21704 3.23087 3.23708 3.25541 3.27717 3.28490 3.29456 3.31805 3.33685 3.36517 3.38145 3.40661 3.44210 3.47052 3.49926 3.52504 3.53042 3.55757 3.57891 3.59345 3.63541 3.64475 3.65146 3.68934 3.71490 3.72983 3.78799 3.79934 3.80699 3.80833 3.83197 3.83476 3.83994 3.86322 3.88857 3.93856 3.95044 3.98450 3.99022 4.02649 4.03047 4.04243 4.06377 4.14816 4.15294 4.16918 4.17761 4.20784 4.21108 4.25256 4.29939 4.30100 4.34603 4.48665 4.50466 4.68436 4.81011 4.83213 4.86737 5.06962 5.12387 5.17940 5.42443 5.44282 5.45586 5.69546 5.84295 23.58404 23.73247 23.78023 23.81815 23.82136 23.93526 23.94591 23.95754 23.96068 23.96467 23.97571 23.98878 23.99337 24.01996 24.04122 24.07781 24.09840 24.10993 24.18209 24.19642 35.50560 35.53609 35.70109 49.96946 50.00924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.292742 0.074777 0.352992 -0.368548 -0.186286 0.618905 -0.374461 -0.803570 -0.592603 -0.679556 -0.613137 -0.424256 -0.100855 0.345239 -0.239428 -0.067406 1.105171 -0.210758 -0.595481 1.198730 -0.579293 -0.577586 -0.371422 -0.269088 -0.277797 0.191656 0.225623 0.163957 0.160371 0.144329 0.160515 0.170138 0.153968 0.163110 0.152334 0.148523 0.286508 0.202774 0.156720 0.159854 0.182305 0.157994 0.159818 0.158603 0.155194 0.157846 0.158129 0.158190 -0.00000 0.6918 0.0563 4.5465 4.5991 -141.4621 -160.5300 -145.4090 -2.9433 -11.8434 -0.4573 7.6716 -11.3963 3.7247 -2.9433 -11.8434 -0.4573 62.9406 -46.2106 -8.5181 24.3187 11.9933 34.2559 -21.5071 19.1362 -8.6172 55.5167 -13613.5140 -1969.5106 -1020.6040 -85.7771 -111.0045 81.2064 -46.4270 -1.7928 -3.4472 -2706.4339 -2695.3350 -414.7644 69.6524 19.0636 -52.3180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-244 PAULAPLA 2021-07-08T00:00:00.000 0 Electronic spectrum bitertanol_RR CONF59 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0394791 RMSD=3.074e-09 PG=C01 [X(C20H23N3O2)] 0 -3.6736595326 -1.072199129 -1.618758786 0 -1.0689204105 -1.0675901621 -0.6464090188 0 -2.0952642504 0.991146133 -0.1374566928 0 -2.4686744544 1.477411002 -1.3544388316 0 -1.955215046 3.1675762981 0.0463691509 0 -4.6366158445 -0.7758164435 0.6514255039 0 -3.3997151738 -1.1550286516 -0.221539473 0 -2.0779989908 -0.4437501982 0.1313487799 0 -4.2865924609 -0.8840466692 2.1464584446 0 -5.1801760852 0.6306181464 0.3437816428 0 -5.7348217409 -1.8081257754 0.3269871553 0 0.2621827468 -0.8025817292 -0.3886863998 0 -1.7905289994 2.0180500772 0.6802555675 0 0.7554985374 -0.3247449304 0.8248088511 0 1.1421702492 -1.0874272444 -1.4340356441 0 -2.3701422154 2.7833874111 -1.1931896939 0 3.0312695732 -0.418493313 -0.0521083084 0 2.1278935692 -0.1361894047 0.9801627101 0 2.50743988 -0.9021880082 -1.2626388993 0 4.4904977675 -0.2147819898 0.127958294 0 4.9821679997 0.8902601647 0.8413748251 0 5.416834548 -1.1235829563 -0.4083763546 0 6.3518307919 1.0777878451 1.015366635 0 6.7865513041 -0.9346621642 -0.2360554301 0 7.2610093399 0.1663752811 0.4774849671 0 -3.1878255437 -2.2104130451 -0.0246563545 0 -1.8801510732 -0.552672292 1.1963079462 0 -5.1984837578 -0.8127353802 2.7463344022 0 -3.8105565527 -1.8427194608 2.3786545716 0 -3.6207374304 -0.0812432353 2.4756497023 0 -6.113772603 0.7869195512 0.8925819158 0 -5.3984981072 0.7499281578 -0.7202410481 0 -4.4915229358 1.422066351 0.6450005533 0 -6.0023795578 -1.7827048409 -0.7318122019 0 -6.6357281032 -1.5958347425 0.9101517798 0 -5.4070056085 -2.8240842536 0.5710013282 0 -3.5050036423 -0.1612828711 -1.9128450866 0 -1.4662969609 1.8781930137 1.6992604696 0 0.0995400955 -0.1111652244 1.6575405409 0 0.7403515006 -1.4459461401 -2.3746129043 0 -2.6024228707 3.4761537842 -1.9875352836 0 2.4967019752 0.2172316586 1.9364293024 0 3.1730631762 -1.1122346532 -2.0921388558 0 4.2885152532 1.6190631232 1.2459095989 0 5.0626284847 -1.9955558551 -0.9470755518 0 6.7092968202 1.9425007468 1.5643279941 0 7.4836350844 -1.6537737644 -0.6529619081 0 8.3270863051 0.3129544947 0.6123540062 Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6737,-1.0722,-1.6188;-1.0689,-1.0676,-.6464;-2.0953,.9911,-.1375;-2.4687,1.4774,-1.3544;-1.9552,3.1676,.0464;-4.6366,-.7758,.6514;-3.3997,-1.155,-.2215;-2.078,-.4437,.1313;-4.2866,-.884,2.1465;-5.1802,.6306,.3438;-5.7348,-1.8081,.327;.2622,-.8026,-.3887;-1.7905,2.0181,.6803;.7555,-.3247,.8248;1.1422,-1.0874,-1.434;-2.3701,2.7834,-1.1932;3.0313,-.4185,-.0521;2.1279,-.1362,.9802;2.5074,-.9022,-1.2626;4.4905,-.2148,.128;4.9822,.8903,.8414;5.4168,-1.1236,-.4084;6.3518,1.0778,1.0154;6.7866,-.9347,-.2361;7.261,.1664,.4775;-3.1878,-2.2104,-.0247;-1.8802,-.5527,1.1963;-5.1985,-.8127,2.7463;-3.8106,-1.8427,2.3787;-3.6207,-.0812,2.4756;-6.1138,.7869,.8926;-5.3985,.7499,-.7202;-4.4915,1.4221,.645;-6.0024,-1.7827,-.7318;-6.6357,-1.5958,.9102;-5.407,-2.8241,.571;-3.505,-.1613,-1.9128;-1.4663,1.8782,1.6993;.0995,-.1112,1.6575;.7404,-1.4459,-2.3746;-2.6024,3.4762,-1.9875;2.4967,.2172,1.9364;3.1731,-1.1122,-2.0921;4.2885,1.6191,1.2459;5.0626,-1.9956,-.9471;6.7093,1.9425,1.5643;7.4836,-1.6538,-.653;8.3271,.313,.6124; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF59/ #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 bitertanol_RR CONF59 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 90 90 2127.7496366125 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0536401225 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.780315 0.000000 2.990482 2.356016 0.000000 2.832378 2.989590 1.362694 0.000000 4.868408 4.382019 2.188665 2.254454 0.000000 2.483720 3.807618 3.194207 3.714902 4.806906 0.000000 1.426229 2.370815 2.512912 3.013310 4.565443 1.560703 0.000000 2.450297 1.418564 1.459960 2.459889 3.614412 2.631970 1.541876 0.000000 3.819417 4.264647 3.678931 4.597563 5.124582 1.539270 2.543108 3.021988 0.000000 3.003455 4.557062 3.142969 3.309570 4.113999 1.538883 2.584214 3.289817 2.518401 0.000000 2.928465 4.823539 4.614977 4.928454 6.254741 1.541745 2.485989 3.907960 2.502352 2.501077 0.000000 4.132387 1.381480 2.972900 3.686275 4.568181 5.008071 3.682615 2.423973 5.208162 5.675371 6.122693 0.000000 4.287340 3.435394 1.347608 2.211821 1.323006 3.988324 3.670306 2.538582 4.099055 3.678028 5.506529 3.648592 0.000000 5.113429 2.458619 3.283957 4.288610 4.488902 5.413726 4.364632 2.919547 5.242352 6.031280 6.676264 1.394367 3.462924 0.000000 4.819395 2.347269 4.059873 4.429778 5.467216 6.151473 4.701430 3.637889 6.506364 6.788548 7.135379 1.395804 4.766019 2.415280 0.000000 4.092165 4.101485 2.098156 1.319577 1.362451 4.605154 4.185122 3.500595 5.317528 3.859143 5.891859 4.520568 2.105110 4.847931 5.232356 0.000000 6.916487 4.193576 5.317492 5.961535 6.142851 7.708379 6.475242 5.112624 7.655164 8.287654 8.883645 2.815786 5.451866 2.440677 2.434316 6.381956 0.000000 6.425615 3.705788 4.511654 5.402084 5.334662 6.802630 5.747746 4.301699 6.562406 7.375694 8.065005 2.408050 4.481599 1.393971 2.775763 5.786166 1.400488 0.000000 6.193683 3.632829 5.102513 5.516578 6.179949 7.397104 6.003524 4.814521 7.601391 8.001845 8.442897 2.411409 5.547537 2.785709 1.388399 6.113845 1.404899 2.400202 0.000000 8.392833 5.677504 6.700520 7.313761 7.279713 9.159311 7.953721 6.572487 9.031034 9.709954 10.350629 4.300125 6.688936 3.801041 3.796397 7.602817 1.484341 2.512833 2.517699 0.000000 9.210150 6.531642 7.145512 7.789827 7.344759 9.763857 8.693041 7.220089 9.526874 10.177831 11.063442 5.163044 6.867845 4.397868 4.882041 7.860016 2.513395 3.036403 3.709990 1.404215 0.000000 9.170864 6.490363 7.808784 8.357120 8.542128 10.115136 8.818585 7.544932 10.036984 10.767525 11.196821 5.164675 7.937321 4.887427 4.396139 8.747420 2.512966 3.704068 3.040289 1.404163 2.409643 0.000000 10.586384 7.901373 8.525839 9.142045 8.620509 11.149631 10.080082 8.611539 10.876774 11.560198 12.445462 6.526176 8.203317 5.772551 6.150471 9.157489 3.795324 4.395068 4.887633 2.433678 1.393347 2.783396 0.000000 10.552099 7.867305 9.088735 9.629542 9.660569 11.458691 10.188660 8.885732 11.326670 12.082586 12.564424 6.527490 9.117261 6.153944 5.772134 9.929000 3.795050 4.880557 4.400650 2.433638 2.783343 1.393381 2.409356 0.000000 11.202468 8.495501 9.412665 9.987067 9.702158 11.936141 10.765026 9.365316 11.714776 12.450562 13.145833 7.118476 9.241221 6.533261 6.531931 10.119238 4.302701 5.166537 5.173614 2.818366 2.418583 2.418620 1.395204 1.395182 0.000000 2.018100 2.486439 3.384730 3.985668 5.517893 2.148057 1.094302 2.092164 2.771331 3.489508 2.602437 3.743937 4.508796 4.452768 4.690022 5.193469 6.472161 5.793870 5.973282 7.934890 8.781400 8.681510 10.143912 10.057854 10.727508 0.000000 3.378044 2.078182 2.051482 3.312689 3.894643 2.818650 2.163839 1.088644 2.608363 3.607928 4.146127 2.676613 2.623539 2.671444 4.042165 4.132685 5.069379 4.035418 5.041779 6.468439 7.021357 7.493127 8.393847 8.792571 9.197530 2.439031 0.000000 4.631031 5.350603 4.604369 5.432584 5.800990 2.169263 3.487264 4.087998 1.093838 2.802831 2.670525 6.296613 4.888372 6.275373 7.599661 6.037505 8.701468 7.566563 8.686836 10.054343 10.496415 11.078529 11.831318 12.351137 12.702177 3.697924 3.671723 0.000000 4.073298 4.155527 4.159788 5.172997 5.829658 2.191797 2.720794 3.163741 1.095253 3.483384 2.813065 5.032620 4.676603 5.056436 6.295759 6.019446 7.399163 6.335078 7.352598 8.753475 9.335117 9.665891 10.661240 10.952624 11.411857 2.509760 2.605500 1.767031 0.000000 4.212953 4.151132 3.210204 4.292579 4.385225 2.200508 2.911476 2.829700 1.093720 2.735591 3.473935 4.878711 3.313629 4.683589 6.243664 4.819801 7.124079 5.940224 7.225186 8.445213 8.810486 9.543678 10.145339 10.788574 11.066453 3.312447 2.211018 1.760010 1.774327 0.000000 3.964506 5.590906 4.153444 4.337352 4.865923 2.163861 3.518315 4.287364 2.775414 1.094173 2.682864 6.694846 4.500133 6.958971 7.846976 4.727695 9.272392 8.293664 9.045627 10.678886 11.096540 11.759992 12.469601 13.063538 13.395603 4.287948 4.450877 2.614010 3.798449 3.078154 0.000000 2.665061 4.696176 3.362912 3.084689 4.276554 2.188568 2.805833 3.629847 3.481978 1.092723 2.784500 5.879075 4.072710 6.435354 6.831231 3.678257 8.536545 7.766798 8.094908 9.972078 10.498408 10.980834 11.882342 12.310472 12.729423 3.759592 4.212920 3.807764 4.341260 3.750333 1.764705 0.000000 3.466247 4.424967 2.557340 2.844774 3.136562 2.202676 2.929907 3.093575 2.759444 1.091497 3.475783 5.349326 2.766190 5.533075 6.508337 3.119679 7.775990 6.808610 7.617528 9.144578 9.490638 10.284235 10.855138 11.555319 11.820611 3.917011 3.320060 3.147973 3.758736 2.523784 1.759660 1.771513 0.000000 2.591222 4.985750 4.828360 4.847999 6.441303 2.189174 2.725476 4.235400 3.469287 2.767137 1.092378 6.350049 5.846312 7.086440 7.212567 5.852796 9.161326 8.470136 8.571704 10.644156 11.414024 11.442793 12.800842 12.826601 13.460267 2.933380 4.714170 3.699269 3.805613 4.342235 3.042044 2.603658 3.801166 0.000000 3.929813 5.804418 5.329706 5.651331 6.733751 2.176194 3.456416 4.765158 2.748369 2.719651 1.093975 7.063810 6.048882 7.500212 8.139373 6.465049 9.785853 8.884623 9.423359 11.238863 11.881116 12.133664 13.260317 13.487347 14.014703 3.624859 4.877047 2.459773 3.193595 3.719535 2.439316 3.113121 3.711556 1.769773 0.000000 3.296762 4.835943 5.101522 5.553735 6.934702 2.189833 2.728201 4.116014 2.738820 3.469589 1.095070 6.094848 6.044593 6.654891 7.065965 6.616543 8.796569 8.010424 8.348315 10.245258 11.036502 11.000291 12.397270 12.365439 13.016535 2.378268 4.241347 2.970030 2.603716 3.787033 3.693546 3.800124 4.344350 1.770950 1.770135 0.000000 0.971957 2.891324 2.543120 2.017700 4.161931 2.869439 1.964467 2.508956 4.196572 2.919876 3.563850 4.114124 3.796457 5.066887 4.762691 3.236804 6.800836 6.332429 6.092716 8.252017 8.984629 9.098827 10.356974 10.455900 11.033045 2.804424 3.529896 5.000022 4.619260 4.390750 3.946541 2.416181 3.165879 3.203238 4.452941 4.108238 0.000000 4.958479 3.786517 2.134475 3.238899 2.152580 4.265284 4.077746 2.867742 3.972911 4.145680 5.804514 3.812311 1.078451 3.248688 5.041483 3.162686 5.345107 4.182469 5.682777 6.506377 6.579869 7.799378 7.888693 8.931243 8.977134 4.759438 2.516613 4.718758 4.449980 3.013932 4.841553 4.752807 3.235971 6.315721 6.278103 6.238074 4.622023 0.000000 5.088689 2.754675 3.042083 4.265128 4.191424 4.887249 4.106748 2.679842 4.480463 5.491048 6.220115 2.166000 3.010150 1.081360 3.405585 4.754411 3.407695 2.138617 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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;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6257,-1.1863,-1.4996;-1.0139,-1.0974,-.5505;-2.0373,.9982,-.2158;-2.4198,1.3764,-1.4679;-1.8967,3.1823,-.2239;-4.5721,-.6924,.743;-3.3415,-1.1468,-.1025;-2.0175,-.4077,.1772;-4.2111,-.6697,2.2392;-5.1185,.6819,.3177;-5.6723,-1.7488,.5181;.3189,-.8113,-.3267;-1.727,2.0925,.5068;.8209,-.2294,.8368;1.1913,-1.1866,-1.3496;-2.3206,2.6914,-1.4221;3.0903,-.4,-.0453;2.1944,-.0283,.965;2.5577,-.9874,-1.2051;4.5507,-.1817,.1056;5.0472,.9813,.7161;5.4734,-1.1341,-.3561;6.418,1.183,.863;6.8443,-.9312,-.211;7.3235,.2278,.4001;-3.1278,-2.181,.1842;-1.8118,-.4233,1.2461;-5.1186,-.546,2.8372;-3.733,-1.6046,2.5507;-3.5432,.1586,2.4921;-6.0481,.8858,.8576;-5.3446,.7079,-.7511;-4.4279,1.4965,.5436;-5.9476,-1.8159,-.5369;-6.569,-1.4862,1.0871;-5.3423,-2.7397,.8475;-3.4596,-.3046,-1.8734;-1.3952,2.0421,1.5317;.171,.0563,1.6524;.7827,-1.6258,-2.2523;-2.5589,3.3122,-2.2722;2.5701,.4072,1.884;3.2173,-1.2693,-2.0179;4.3562,1.7429,1.0605;5.1156,-2.0497,-.814;6.7792,2.0922,1.3317;7.5386,-1.6842,-.5686;8.3905,.3853,.5138; 0.5644186 0.0905667 0.0862327 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= 1182 RedAO= T EigKep= 1.31D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 9.10D-07 NBFU= 1177 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= 1291 1291 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04605520104 -1091.11268578214 -0.066630581098 -1091.11270989863 -0.000024116488 -1091.11296357997 -0.000253681340 -1091.11299611399 -0.000032534023 -1091.11300121298 -0.000005098990 -1091.11300149290 -0.000000279923 -1091.11300153198 -0.000000039075 -1091.11300153329 -0.000000001309 -1091.11300153400 -0.000000000707 -1091.11300153393 0.000000000067 -1091.11300153 11 1.085941428331e+03 -6.793739974301e+03 2.488992682561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827573168 LenY= 2825797612 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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5.47512 5.49549 5.51504 5.53155 5.54717 5.58015 5.60987 5.64040 5.65147 5.68490 5.71410 5.75190 5.78503 5.81099 5.84376 5.84477 5.85638 5.86796 5.88184 5.89770 5.90578 5.92180 5.94252 5.94830 5.95647 5.95825 5.96133 5.96765 5.98371 6.00116 6.02879 6.07175 6.11510 6.12804 6.17750 6.20510 6.24940 6.26164 6.40099 6.44433 6.52692 6.60369 6.63372 6.69258 6.72282 6.85307 7.09083 7.09364 7.11046 7.15435 7.15838 7.16308 7.17136 7.18570 7.19430 7.19546 7.21998 7.24367 7.24611 7.26017 7.27911 7.29316 7.29535 7.30007 7.31135 7.33415 7.33889 7.34750 7.35123 7.35786 7.36453 7.37145 7.38172 7.40711 7.40949 7.42373 7.43108 7.43841 7.44649 7.44972 7.45594 7.46357 7.48310 7.49078 7.50533 7.53204 7.54699 7.56319 7.58702 7.59214 7.61158 7.62937 7.63654 7.64267 7.65235 7.66052 7.67733 7.68275 7.71195 7.77044 7.78082 7.81181 7.84544 7.86778 7.87528 7.88809 7.90169 7.91545 7.92590 7.94652 7.95449 7.96684 7.97994 7.98217 7.98504 8.00490 8.00970 8.02434 8.03335 8.03757 8.06381 8.08123 8.12872 8.17038 8.20084 8.21994 8.24497 8.26026 8.28807 8.31531 8.32942 8.34833 8.35256 8.41205 8.44742 8.46778 8.50064 8.51289 8.52952 8.61404 8.67817 8.73923 8.79591 8.87206 8.89982 9.37801 9.39318 10.19537 10.44503 10.52305 10.55675 10.57781 10.58159 10.67415 10.72737 10.78740 10.92315 11.00739 11.10070 11.31633 11.48872 12.30377 14.47517 14.48469 14.52140 14.53650 14.59385 14.63457 14.89720 15.07169 15.11391 15.15149 23.97011 24.16100 24.32279 24.41346 24.42527 24.43199 24.49141 24.54402 24.93789 24.94793 24.97013 25.00075 25.03010 25.15332 25.32992 25.37697 25.40338 25.43440 25.76189 25.81499 36.20199 36.22932 36.33322 50.27519 50.34148 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.809661 -0.655629 0.119571 -0.847375 -0.937229 -0.656032 0.802285 0.409309 -0.402481 -0.561978 -0.295871 0.555030 0.323570 -0.247061 -0.287472 0.475852 0.525496 -0.320111 -0.382828 0.994054 -0.311456 -0.371495 -0.385637 -0.360734 -0.299921 0.142272 0.234386 0.151222 0.151634 0.172083 0.152540 0.159704 0.152102 0.157006 0.156035 0.151693 0.303758 0.241399 0.171846 0.154068 0.203047 0.155501 0.156646 0.155741 0.153152 0.150286 0.150007 0.151674 -0.00000 0.6104 -0.0426 4.3868 4.4292 -141.9451 -159.9222 -145.1339 -2.6479 -11.4195 -0.4438 7.0553 -10.9218 3.8665 -2.6479 -11.4195 -0.4438 57.5657 -45.8130 -9.0012 22.8780 11.1056 32.4929 -21.7866 18.7168 -8.8706 53.5581 -13663.4408 -1962.7208 -1020.7435 -82.2521 -105.6229 80.4713 -45.5182 0.5700 -3.5158 -2705.8931 -2690.1752 -414.6278 66.8823 20.4285 -50.8636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-244 PAULAPLA 2021-07-08T00:00:00.000 0 Single Point bitertanol_RRCONF59 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1130015 RMSD=5.629e-09 Dipole=0.2274817,-0.1675683,1.7195325 Quadrupole=5.3710018,-7.9778304,2.6068285,-1.214957,-8.6107983,-1.2874454 PG=C01 [X(C20H23N3O2)] 0 -3.6736595326 -1.072199129 -1.618758786 0 -1.0689204105 -1.0675901621 -0.6464090188 0 -2.0952642504 0.991146133 -0.1374566928 0 -2.4686744544 1.477411002 -1.3544388316 0 -1.955215046 3.1675762981 0.0463691509 0 -4.6366158445 -0.7758164435 0.6514255039 0 -3.3997151738 -1.1550286516 -0.221539473 0 -2.0779989908 -0.4437501982 0.1313487799 0 -4.2865924609 -0.8840466692 2.1464584446 0 -5.1801760852 0.6306181464 0.3437816428 0 -5.7348217409 -1.8081257754 0.3269871553 0 0.2621827468 -0.8025817292 -0.3886863998 0 -1.7905289994 2.0180500772 0.6802555675 0 0.7554985374 -0.3247449304 0.8248088511 0 1.1421702492 -1.0874272444 -1.4340356441 0 -2.3701422154 2.7833874111 -1.1931896939 0 3.0312695732 -0.418493313 -0.0521083084 0 2.1278935692 -0.1361894047 0.9801627101 0 2.50743988 -0.9021880082 -1.2626388993 0 4.4904977675 -0.2147819898 0.127958294 0 4.9821679997 0.8902601647 0.8413748251 0 5.416834548 -1.1235829563 -0.4083763546 0 6.3518307919 1.0777878451 1.015366635 0 6.7865513041 -0.9346621642 -0.2360554301 0 7.2610093399 0.1663752811 0.4774849671 0 -3.1878255437 -2.2104130451 -0.0246563545 0 -1.8801510732 -0.552672292 1.1963079462 0 -5.1984837578 -0.8127353802 2.7463344022 0 -3.8105565527 -1.8427194608 2.3786545716 0 -3.6207374304 -0.0812432353 2.4756497023 0 -6.113772603 0.7869195512 0.8925819158 0 -5.3984981072 0.7499281578 -0.7202410481 0 -4.4915229358 1.422066351 0.6450005533 0 -6.0023795578 -1.7827048409 -0.7318122019 0 -6.6357281032 -1.5958347425 0.9101517798 0 -5.4070056085 -2.8240842536 0.5710013282 0 -3.5050036423 -0.1612828711 -1.9128450866 0 -1.4662969609 1.8781930137 1.6992604696 0 0.0995400955 -0.1111652244 1.6575405409 0 0.7403515006 -1.4459461401 -2.3746129043 0 -2.6024228707 3.4761537842 -1.9875352836 0 2.4967019752 0.2172316586 1.9364293024 0 3.1730631762 -1.1122346532 -2.0921388558 0 4.2885152532 1.6190631232 1.2459095989 0 5.0626284847 -1.9955558551 -0.9470755518 0 6.7092968202 1.9425007468 1.5643279941 0 7.4836350844 -1.6537737644 -0.6529619081 0 8.3270863051 0.3129544947 0.6123540062