Gaussian 16 GINC-CADMIO PAULAPLA Optimization bitertanol_RS CONF68 octanol EM64L-G16RevC.01 10-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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512505/Gau-12996.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512505/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/octanol/CONF68/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_RS CONF68 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 1.4001 0.9682 1.3909 1.3572 1.3377 1.4553 1.336 1.3079 1.3098 1.3466 1.5444 1.5297 1.5298 1.5336 1.5396 1.1028 1.0937 1.0921 1.0914 1.093 1.0901 1.0897 1.0924 1.09 1.0918 1.093 1.3927 1.3891 1.0789 1.381 1.0828 1.3887 1.0805 1.0787 1.397 1.3912 1.476 1.0828 1.0828 1.396 1.396 1.3869 1.0832 1.387 1.0832 1.3883 1.0825 1.3883 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 48 108.8198 121.4213 120.7259 109.6242 129.5539 102.8236 102.845 109.7562 113.5213 107.1083 109.3866 108.2007 108.7126 108.9403 111.1698 111.1685 115.2514 105.8178 104.2895 110.0336 108.7111 112.7988 109.7861 105.663 109.8032 112.8596 110.127 112.0761 106.4407 107.8678 107.1531 112.1756 112.8309 109.4579 107.9402 107.242 106.9118 112.2636 110.2186 111.5925 107.4065 107.7933 107.3453 115.1972 125.3508 119.4479 110.0524 123.195 126.7519 120.2425 119.5682 120.1878 119.5893 122.4921 117.9111 114.6537 121.8503 123.496 117.605 121.1482 121.2464 121.2945 118.6233 120.0653 121.8147 118.1959 119.978 120.7445 120.8653 118.3897 120.8142 119.8407 119.3298 120.7951 119.8987 119.2953 120.2615 119.6105 120.1259 120.2777 119.6083 120.1128 119.4617 120.2726 120.2657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 179.577 51.5127 -64.1964 -73.0456 166.6948 44.6639 177.3297 -3.4223 -177.0768 -0.3116 -61.8181 57.7896 176.136 122.1347 -118.2576 0.0888 0.3258 -179.3873 176.7189 -2.9943 0.2057 -179.8621 -0.1842 179.5162 -0.0185 -179.9495 179.4832 -54.7845 59.8774 -57.766 67.9664 -177.3717 62.2382 -172.0294 -57.3676 71.2679 -169.9403 -50.7578 -53.8964 64.8953 -175.9222 -172.1724 -53.3807 65.8018 53.2701 -68.9044 172.1826 176.2245 54.05 -64.8631 -65.8193 172.0062 53.0932 -63.7099 176.604 57.4311 178.0285 58.3423 -60.8306 59.3237 -60.3625 -179.5354 49.8179 -70.5948 173.6523 -74.7586 164.8287 49.0758 169.702 49.2893 -66.4636 179.5602 -0.8781 0.2645 179.8262 -179.9379 -0.956 -0.7192 178.2626 0.4705 178.9732 -179.0885 -0.5858 0.4611 179.2359 -178.567 0.2077 -0.7206 -179.202 179.0637 0.5824 0.2541 -178.4993 -179.5301 1.7165 -138.5537 41.1949 41.2228 -139.0286 179.6865 1.1164 -0.0682 -178.6384 -179.7325 1.4765 0.022 -178.769 0.0406 -179.4411 178.6179 -0.8637 0.0522 -179.5545 178.8504 -0.7563 0.0344 -179.9271 179.5133 -0.4482 -0.0803 179.8811 179.5243 -0.5142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2137.8334227071 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= 1.06D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 5.80D-07 NBFU= 685 Berny optimization. local minimum Step number 17 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00322 0.00350 0.00412 0.00504 0.00528 0.00899 0.01033 0.01224 0.01571 0.01819 0.01831 0.02147 0.02157 0.02191 0.02197 0.02209 0.02220 0.02225 0.02233 0.02234 0.02244 0.02248 0.02253 0.02253 0.02254 0.02265 0.02290 0.02531 0.02643 0.03157 0.03556 0.04308 0.04673 0.05133 0.05263 0.05369 0.05379 0.05436 0.05481 0.05605 0.05649 0.05674 0.05900 0.06302 0.06952 0.07978 0.08753 0.14678 0.15095 0.15433 0.15798 0.15986 0.15996 0.15997 0.15997 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16001 0.16005 0.16018 0.16030 0.16041 0.16088 0.16191 0.16277 0.16733 0.18237 0.19768 0.21366 0.22000 0.22002 0.22021 0.22845 0.23296 0.23670 0.24255 0.24715 0.24847 0.24998 0.25231 0.25928 0.28478 0.29387 0.29739 0.30056 0.31720 0.33359 0.34057 0.34472 0.34478 0.34540 0.34595 0.34626 0.34678 0.34796 0.34907 0.35241 0.35399 0.35606 0.35622 0.35639 0.35658 0.35668 0.35697 0.35707 0.35712 0.35942 0.36154 0.36235 0.37027 0.38765 0.40750 0.42335 0.42798 0.42868 0.43122 0.44888 0.46627 0.46724 0.47016 0.47354 0.47529 0.47669 0.48049 0.48563 0.49393 0.50934 0.52857 0.54179 0.54710 0.56928 0.60882 0.63492 -5.64558944e-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 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 2.69328 1.83623 2.66120 2.60437 2.57475 2.77415 2.54442 2.49472 2.50149 2.57291 2.93450 2.90880 2.90724 2.91428 2.91774 2.07781 2.05955 2.06678 2.06672 2.06990 2.06393 2.06228 2.06845 2.06344 2.06728 2.06971 2.63969 2.63471 2.03835 2.62180 2.04810 2.63575 2.04261 2.03953 2.65580 2.64555 2.80492 2.04850 2.04865 2.65371 2.65383 2.63307 2.04921 2.63293 2.04912 2.63655 2.05004 2.63649 2.05004 2.04941 1.88328 2.11267 2.11250 1.90869 2.26170 1.79614 1.80039 1.91578 1.96519 1.86919 1.91286 1.89527 1.90390 1.90358 1.93855 1.91590 2.01212 1.86354 1.82591 1.91813 1.90151 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2.88750 0.86526 2.95264 0.84650 -1.17573 3.10993 -0.03752 -0.00686 3.12888 -3.10941 0.01667 0.00461 3.13069 0.00543 3.12288 -3.13018 -0.01272 -0.00092 3.11921 -3.12745 -0.00732 -0.00170 -3.11893 -3.14144 0.02452 -0.00056 -3.12041 3.13918 0.01933 -2.48369 0.65937 0.65983 -2.48030 -3.13760 0.02650 0.00257 -3.11652 3.13977 0.01880 -0.00040 -3.12137 -0.00259 -3.13399 3.11655 -0.01484 -0.00176 -3.13423 3.11926 -0.01321 0.00039 -3.14049 3.13174 -0.00915 0.00177 -3.14053 3.13419 -0.00811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000748 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.989912e-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 1.4252 0.9717 1.4082 1.3782 1.3625 1.468 1.3465 1.3201 1.3237 1.3615 1.5529 1.5393 1.5384 1.5422 1.544 1.0995 1.0899 1.0937 1.0937 1.0953 1.0922 1.0913 1.0946 1.0919 1.094 1.0952 1.3969 1.3942 1.0786 1.3874 1.0838 1.3948 1.0809 1.0793 1.4054 1.4 1.4843 1.084 1.0841 1.4043 1.4043 1.3934 1.0844 1.3933 1.0843 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 48 107.9039 121.0469 121.0373 109.3601 129.5857 102.911 103.1546 109.7663 112.5971 107.097 109.599 108.5911 109.0853 109.0669 111.0705 109.773 115.2857 106.7732 104.6171 109.9006 108.9485 112.5392 110.2352 105.6904 109.4908 112.231 109.6895 111.5924 107.1228 108.3157 107.6881 111.2426 111.8682 109.4693 108.0682 108.0778 107.9848 111.4387 109.9837 111.1899 108.0623 108.1369 107.9027 114.8412 125.2729 119.869 110.1503 122.8835 126.9662 120.075 118.853 121.0711 119.3875 121.7623 118.8444 114.4239 121.9356 123.6405 117.5771 121.1834 121.2394 121.2764 118.876 119.8331 121.8139 118.4242 119.7505 120.9888 120.8575 118.1537 120.9126 119.673 119.4019 120.9244 119.6427 119.4225 120.3097 119.6211 120.0666 120.3005 119.6163 120.0811 119.3989 120.2975 120.3036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 175.6911 47.5594 -67.6474 -74.5316 164.5912 42.9613 170.6201 -10.8854 -178.7333 -0.0912 -65.1939 54.9055 173.1293 116.4686 -123.432 -5.2082 0.1067 -179.9212 178.5969 -1.431 0.0485 -179.9244 -0.0717 179.9577 0.0129 179.9852 178.5966 -55.6734 60.0408 -59.016 66.714 -177.5718 60.8885 -173.3815 -57.6673 70.2823 -170.766 -51.512 -53.8685 65.0833 -175.6627 -172.9439 -53.9921 65.2619 54.1095 -66.8597 173.4858 176.5911 55.6219 -64.0325 -64.6386 174.3921 54.7377 -62.8259 177.3568 57.8984 178.7 58.8828 -60.5756 59.3025 -60.5147 -179.9732 50.8001 -69.872 174.2651 -73.8927 165.4353 49.5723 169.1685 48.4965 -67.3665 178.1899 -2.147 -0.3927 179.2704 -178.1609 0.9529 0.2635 179.3773 0.3115 178.9264 -179.3439 -0.729 -0.0521 178.7198 -179.1919 -0.42 -0.0985 -178.7003 -179.9939 1.4042 -0.0314 -178.7875 179.8639 1.1079 -142.3012 37.7826 37.8073 -142.109 -179.7719 1.5187 0.1466 -178.5629 179.8959 1.0773 -0.0227 -178.8413 -0.1484 -179.5638 178.5646 -0.8509 -0.1005 -179.5783 178.7207 -0.7571 0.0228 -179.9371 179.4357 -0.5242 0.1003 -179.9398 179.5758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0519161161 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.725448 0.000000 2.971962 2.332244 0.000000 2.839764 2.906923 1.337740 0.000000 4.802226 4.378618 2.168009 2.234552 0.000000 2.397717 3.116637 3.841889 4.474946 5.849254 0.000000 1.400099 2.383114 2.450546 2.953042 4.424683 1.544375 0.000000 2.426462 1.390947 1.455258 2.428301 3.589297 2.604662 1.539639 0.000000 3.737519 3.737013 4.227424 5.191890 6.056890 1.529708 2.514399 3.014711 0.000000 2.923751 3.039759 4.592927 5.129968 6.740828 1.529771 2.571190 3.216620 2.496750 0.000000 2.845391 4.483370 4.890821 5.289818 6.707605 1.533607 2.475993 3.894235 2.481425 2.489474 0.000000 4.067594 1.357192 3.005262 3.652150 4.691157 4.274392 3.670913 2.396875 4.596618 4.015192 5.726283 0.000000 4.222783 3.455872 1.335970 2.185135 1.309770 4.832695 3.544845 2.525612 4.882665 5.715012 5.846471 3.785549 0.000000 4.772994 2.321863 4.215982 4.579379 5.814290 5.130296 4.674648 3.625242 5.615080 4.490257 6.515410 1.392712 5.056611 0.000000 5.041797 2.439874 3.199812 4.105028 4.446415 4.989602 4.370641 2.887353 4.923843 4.968479 6.483316 1.389065 3.481171 2.402362 0.000000 4.056534 4.047874 2.068033 1.307884 1.346607 5.601187 4.072075 3.464391 6.145899 6.374822 6.353590 4.555959 2.076791 5.503286 4.699480 0.000000 6.849812 4.161521 5.388855 5.974422 6.416600 6.918810 6.455102 5.087812 6.960235 6.449301 8.417985 2.808157 5.698914 2.421377 2.429198 6.518982 0.000000 6.139647 3.601349 5.251631 5.652168 6.572704 6.389297 5.972898 4.796370 6.699997 5.713326 7.817979 2.405059 5.869547 1.381020 2.771242 6.400116 1.396991 0.000000 6.352610 3.679273 4.482554 5.276206 5.406182 6.284243 5.744138 4.272620 6.144066 6.100308 7.798395 2.400642 4.591334 2.759537 1.388723 5.725395 1.391206 2.384989 0.000000 8.318319 5.636971 6.769921 7.327243 7.580699 8.354908 7.925693 6.541428 8.318784 7.834379 9.861836 4.284060 6.948146 3.775024 3.782695 7.754753 1.475957 2.502615 2.498828 0.000000 9.119307 6.474821 7.200424 7.738274 7.624157 9.255056 8.683879 7.211880 9.144117 8.902468 10.765568 5.134771 7.139655 4.840954 4.380555 7.941017 2.496770 3.674279 3.030323 1.395991 0.000000 9.099742 6.452877 7.879427 8.421119 8.864615 9.012655 8.759182 7.480418 8.996554 8.288079 10.498052 5.146664 8.178421 4.381132 4.856590 8.959987 2.498241 3.033941 3.673243 1.395966 2.398051 0.000000 10.489879 7.839746 8.577404 9.095041 8.909195 10.594548 10.061959 8.593903 10.445787 10.189225 12.110997 6.492759 8.471729 6.104379 5.749033 9.249742 3.772960 4.847557 4.380999 2.419928 1.386950 2.770445 0.000000 10.472941 7.821625 9.154828 9.682785 9.991382 10.383326 10.126962 8.820385 10.316583 9.656943 11.873721 6.502135 9.363799 5.746647 6.119353 10.138136 3.773830 4.382252 4.847759 2.419719 2.770056 1.386999 2.398027 0.000000 11.110441 8.438008 9.469723 9.989147 10.017135 11.111586 10.721757 9.320481 10.984684 10.533572 12.624711 7.085620 9.499523 6.491728 6.501237 10.273404 4.277610 5.139829 5.140106 2.801663 2.406560 2.406842 1.388257 1.388307 0.000000 2.071588 3.278225 2.533508 3.055554 4.117745 2.128295 1.102767 2.103502 2.691550 3.477923 2.620891 4.471975 3.321179 5.599834 4.938099 3.917445 7.188323 6.847431 6.326022 8.639438 9.280481 9.561201 10.661742 10.906884 11.412168 0.000000 3.357139 2.076063 2.042912 3.282164 3.862422 2.779686 2.169745 1.093745 2.588600 3.479108 4.146290 2.656862 2.601398 3.990944 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1.078649 5.220722 3.350315 3.161370 5.566617 5.905240 4.352700 6.751293 6.859980 8.024124 8.172141 9.171327 9.243302 3.793382 2.515652 4.375411 5.842295 4.454702 6.377365 5.560218 6.819955 6.708679 7.026523 6.027241 4.642806 0.000000 4.500245 2.517287 4.507427 4.664556 6.135784 5.148166 4.695598 3.914784 5.911843 4.335430 6.383465 2.141728 5.469910 1.083809 3.390012 5.652809 3.420163 2.156761 3.858008 4.672848 5.819666 5.074053 7.029337 6.425183 7.295538 5.687817 4.497160 5.424627 6.598752 6.634659 4.032163 3.630664 5.170576 6.273388 6.971502 7.111647 4.493701 5.874367 0.000000 5.080779 2.766806 2.988854 4.196378 4.127532 4.698952 4.127347 2.671142 4.364899 4.927686 6.176737 2.167673 2.962517 3.407025 1.080904 4.679093 3.407226 3.867004 2.137384 4.650555 5.046020 5.798490 6.393782 7.003336 7.264893 4.503076 2.099245 3.495179 5.248104 4.560675 5.472639 4.163063 5.731928 6.701667 6.788136 6.408341 5.045404 2.514792 4.296876 0.000000 4.697638 4.971792 3.139348 2.101179 2.155613 6.513750 4.961162 4.492822 7.179238 7.228852 7.142307 5.503976 3.145774 6.193344 5.852533 1.079272 7.396064 7.096517 6.803489 8.600985 8.834800 9.734090 10.109900 10.903710 11.080507 4.780996 5.185714 7.171350 8.245585 6.938648 7.034480 7.192284 8.292100 7.015721 8.221629 6.954799 3.772969 4.174499 6.261293 5.702730 0.000000 6.874115 4.471782 6.182239 6.496024 7.387655 7.234546 6.850180 5.758757 7.659947 6.383494 8.603741 3.387264 6.765278 2.133672 3.870258 7.189978 2.160093 1.084019 3.388185 2.733266 3.993114 2.794512 4.960271 4.057431 4.993341 7.768524 6.030895 6.913937 8.288051 8.374638 6.276188 5.459611 7.069977 8.622827 9.102293 9.315745 6.800408 6.940256 2.470363 4.950877 7.778085 0.000000 7.236059 4.588966 5.154137 6.145273 5.811003 6.886216 6.440161 4.965914 6.503823 6.765944 8.414851 3.381494 4.940270 3.858184 2.135453 6.433897 2.154393 3.388607 1.084099 2.727562 2.791843 3.986643 4.053971 4.953787 4.987813 6.914140 4.500518 5.495343 7.222245 6.813049 7.253814 5.795193 7.456317 8.903644 8.925490 8.753638 7.148119 4.447927 4.941792 2.432287 7.319712 4.295614 0.000000 8.933117 6.291076 6.732808 7.427689 6.904404 8.984410 8.364810 6.844850 8.770457 8.762915 10.502157 4.981660 6.406549 4.950185 4.054039 7.476081 2.725573 3.986925 2.791914 2.157695 1.084394 3.395997 2.144973 3.867455 3.396246 8.857769 6.587756 7.795155 9.524449 9.073836 9.076438 7.776670 9.506794 10.867122 11.080503 10.857782 8.676677 6.079656 5.937218 4.541887 8.144749 4.467668 2.360665 0.000000 8.778002 6.199038 7.925619 8.490171 9.086219 8.623978 8.506246 7.362565 8.722832 7.695680 10.058382 4.975182 8.326438 4.041885 4.953358 9.133851 2.722326 2.785541 3.978883 2.157389 3.395781 1.084349 3.867217 2.145092 3.396206 9.398193 7.336866 7.819473 9.181331 9.478883 7.808421 6.656335 8.162400 10.239501 10.383380 10.796751 8.825256 8.233973 4.567900 5.921542 9.817317 2.357251 4.461320 4.298452 0.000000 11.316311 8.631096 9.192596 9.847790 9.270441 11.296633 10.770643 9.267488 11.027182 10.946892 12.829578 7.278767 8.840150 7.016837 6.414530 9.850920 4.660716 5.813440 5.063501 3.411881 2.147679 3.867839 1.084833 3.394757 2.154081 11.295473 8.981400 10.005342 11.693634 11.374577 11.255447 9.910111 11.603925 13.198157 13.340935 13.232596 11.075117 8.473744 7.921362 6.916685 10.445935 5.940997 4.561720 2.461956 4.952041 0.000000 11.193066 8.564413 10.097371 10.666884 10.987901 11.017746 10.882894 9.657762 10.998505 10.118646 12.474186 7.274638 10.315463 6.405626 7.020746 11.154872 4.659091 5.061883 5.806773 3.411952 3.868090 2.147564 3.394866 1.084834 2.154208 11.726352 9.549074 10.034438 11.427184 11.709002 10.263316 9.064137 10.538884 12.689463 12.775199 13.187712 11.188501 10.132673 6.949494 7.896412 11.787801 4.563104 5.934230 4.952282 2.462114 4.295214 0.000000 12.298491 9.577331 10.638977 11.254375 11.082410 12.182944 11.861240 10.463329 12.003946 11.535803 13.703780 8.204749 10.544402 7.599173 7.605157 11.474827 5.387703 6.232834 6.229440 3.903408 3.402244 3.402115 2.156253 2.156290 1.084503 12.553407 10.244074 10.977107 12.536808 12.540236 11.772910 10.461676 12.060678 14.007126 14.098095 14.271638 12.167160 10.247217 8.338779 8.306364 12.074189 5.990482 5.984966 4.291124 4.291247 2.485849 2.486152 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4118088 0.1012467 0.0888244 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2122.0532219142 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 -0.0516615977 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.4895315198 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 -0.0514971021 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2122.8013381461 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 -0.0516934547 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2122.8291873352 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 -0.0516239183 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.1099736799 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 -0.0517224765 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.5115772848 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 -0.0516527037 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.5949215897 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 -0.0516534413 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.5589868102 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 -0.0516460638 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.6046302320 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 -0.0516501987 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.6256697088 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 -0.0516504141 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.6563698067 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 -0.0516510191 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.6145727491 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 -0.0516503510 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.6302831061 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 -0.0516479210 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.6558118815 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 -0.0516492779 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.6188727368 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 -0.0516499178 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.6392033121 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 -0.0516475963 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 1.13D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.18D-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= 704 703 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39369328552 -1090.65967641866 -0.265983133141 -1090.99199707860 -0.332320659940 -1091.02397880530 -0.031981726695 -1091.03486804753 -0.010889242231 -1091.03546450819 -0.000596460656 -1091.03552206923 -0.000057561045 -1091.03552526537 -0.000003196143 -1091.03552550760 -0.000000242228 -1091.03552554411 -0.000000036507 -1091.03552554594 -0.000000001831 -1091.03552554607 -0.000000000127 -1091.03552554610 -0.000000000030 -1091.03552554618 -0.000000000087 -1091.03552555 14 1.086965082147e+03 -6.814458529737e+03 2.498680568143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. -2.61459290e-01 -4.36391929e-01 1.58864986e+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 0.005485448 0.000541721 0.012765086 0.006209170 0.007122119 0.007428069 -0.001666982 0.007810339 -0.006841814 0.004950454 0.004880860 0.017161445 -0.001606027 -0.015216344 -0.004582040 0.000425368 0.001494611 -0.001450405 -0.000452066 -0.000211494 -0.012736085 0.003279106 0.001673199 -0.009232319 -0.001602977 0.000838170 -0.005874890 -0.003096608 0.004073204 0.002501048 0.005458530 0.001214359 0.000638737 -0.007867286 0.000091080 -0.000984269 -0.004167703 0.004130753 -0.015557643 0.001242328 0.002401495 0.004407945 0.001973921 -0.002720537 -0.005348439 0.003067419 -0.012833742 0.011250978 -0.002656681 -0.000031752 -0.000139174 -0.001508660 0.002656262 0.004223912 -0.000842744 -0.002349409 -0.004396677 0.002946972 0.000037096 0.000227679 0.001281465 -0.004999851 -0.001511578 0.000795125 0.005010042 0.001629738 -0.002017146 -0.004058507 -0.001613852 -0.002358546 0.004004870 0.001252199 -0.005403365 -0.000055525 -0.000400533 -0.000146431 -0.000288622 0.002047173 0.000145091 0.000261687 0.001729691 -0.001526498 -0.000314520 0.000717889 0.000885359 0.001664996 0.000083238 0.001079102 -0.001610847 -0.000193554 0.000526799 -0.001491734 0.001462985 -0.001614171 -0.002214070 -0.000321669 0.001088380 0.001364131 -0.000973651 -0.000717770 -0.000611226 0.001869864 -0.000174615 0.001578020 -0.000813190 0.000371324 -0.001619902 -0.000824013 -0.001406010 -0.002021611 0.001010675 0.000002632 0.000466788 0.000198455 0.001902462 -0.000142462 0.000067140 0.001380108 0.000012547 0.000766457 0.000030603 -0.000390279 0.000558977 -0.001072569 0.000300714 0.000497944 -0.000990658 -0.000367448 -0.000633548 0.000926828 -0.000537869 -0.000149627 0.000986060 0.000513107 0.000318300 -0.000910355 -0.001410220 -0.000465565 -0.000986107 0.001379544 0.000360402 -0.001648079 -0.000023746 -0.000131490 0.017161445 0.004078561 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03910081849 -1091.03918985757 -0.000089039077 -1091.03918978390 0.000000073675 -1091.03919109760 -0.000001313702 -1091.03919112537 -0.000000027771 -1091.03919113728 -0.000000011909 -1091.03919113778 -0.000000000498 -1091.03919113788 -0.000000000107 -1091.03919113813 -0.000000000246 -1091.03919113776 0.000000000374 -1091.03919113781 -0.000000000056 -1091.03919114 11 1.086288601922e+03 -6.785570463057e+03 2.484658813494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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) PT148039.200S Sat Jul 10 14:02:34 2021 -4.52712796e-01 -4.28956907e-01 1.65338343e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0391911 1.36E-9 4.156E-6 2.8808249,-6.6829362,3.8021113,-0.9126494,-8.2513423,1.3024475 C01 [X(C20H23N3O2)] -0.459571 0.3468033 -1.670674 0.000000556 0.000002678 -0.000001149 -0.000008335 0.000004995 0.000001375 0.000009735 0.000013095 0.000001967 0.000007211 0.000004555 0.000003952 0.000014970 0.000002230 -0.000008171 -0.000004523 0.000007471 -0.000003136 -0.000000345 -0.000004369 -0.000003998 0.000002292 -0.000013640 -0.000001009 -0.000001630 -0.000000802 0.000001959 0.000002597 -0.000001503 -0.000005257 0.000000054 0.000003486 -0.000005232 0.000011721 0.000000787 0.000003480 -0.000014068 -0.000006733 0.000004049 0.000000069 0.000000358 -0.000001301 -0.000000969 -0.000002363 0.000002570 -0.000009545 0.000005911 0.000011628 -0.000000297 -0.000001936 0.000000821 0.000000992 -0.000000713 0.000000353 -0.000001892 -0.000002237 0.000000627 0.000000459 -0.000001069 0.000001991 0.000001058 -0.000004294 0.000003219 -0.000000133 -0.000003122 0.000000417 -0.000000184 -0.000003958 0.000003746 -0.000001173 -0.000004410 0.000001628 0.000000694 -0.000003873 0.000001827 -0.000002379 0.000001354 -0.000003007 0.000001988 0.000004649 0.000000701 -0.000001401 -0.000001280 -0.000001675 -0.000002765 0.000000575 -0.000003139 -0.000001005 0.000000029 -0.000001192 -0.000001590 0.000002237 -0.000004303 -0.000003467 0.000000536 -0.000003716 -0.000002230 0.000002826 -0.000003838 -0.000000927 0.000003961 -0.000003930 -0.000001605 0.000003062 -0.000004818 -0.000000219 0.000002878 -0.000002137 -0.000003427 0.000007250 -0.000000272 0.000003833 -0.000002966 0.000002642 -0.000001323 0.000002920 0.000000127 0.000000179 -0.000001673 -0.000002889 0.000004139 0.000003355 0.000002238 0.000000595 0.000001324 0.000000623 0.000001067 -0.000003150 0.000001162 0.000000678 -0.000003516 0.000003208 -0.000000691 -0.000001409 -0.000000031 0.000001374 -0.000005458 0.000004255 -0.000000246 -0.000003001 0.000000659 0.000000108 -0.000005047 0.000002976 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CADMIO PAULAPLA Optimization bitertanol_RS CONF68 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 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization bitertanol_RS CONF68 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_RS/octanol/CONF68/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 1.4252 0.9717 1.4082 1.3782 1.3625 1.468 1.3465 1.3201 1.3237 1.3615 1.5529 1.5393 1.5384 1.5422 1.544 1.0995 1.0899 1.0937 1.0937 1.0953 1.0922 1.0913 1.0946 1.0919 1.094 1.0952 1.3969 1.3942 1.0786 1.3874 1.0838 1.3948 1.0809 1.0793 1.4054 1.4 1.4843 1.084 1.0841 1.4043 1.4043 1.3934 1.0844 1.3933 1.0843 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 48 107.9039 121.0469 121.0373 109.3601 129.5857 102.911 103.1546 109.7663 112.5971 107.097 109.599 108.5911 109.0853 109.0669 111.0705 109.773 115.2857 106.7732 104.6171 109.9006 108.9485 112.5392 110.2352 105.6904 109.4908 112.231 109.6895 111.5924 107.1228 108.3157 107.6881 111.2426 111.8682 109.4693 108.0682 108.0778 107.9848 111.4387 109.9837 111.1899 108.0623 108.1369 107.9027 114.8412 125.2729 119.869 110.1503 122.8835 126.9662 120.075 118.853 121.0711 119.3875 121.7623 118.8444 114.4239 121.9356 123.6405 117.5771 121.1834 121.2394 121.2764 118.876 119.8331 121.8139 118.4242 119.7505 120.9888 120.8575 118.1537 120.9126 119.673 119.4019 120.9244 119.6427 119.4225 120.3097 119.6211 120.0666 120.3005 119.6163 120.0811 119.3989 120.2975 120.3036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 175.6911 47.5594 -67.6474 -74.5316 164.5912 42.9613 170.6201 -10.8854 -178.7333 -0.0912 -65.1939 54.9055 173.1293 116.4686 -123.432 -5.2082 0.1067 -179.9212 178.5969 -1.431 0.0485 -179.9244 -0.0717 179.9577 0.0129 179.9852 178.5966 -55.6734 60.0408 -59.016 66.714 -177.5718 60.8885 -173.3815 -57.6673 70.2823 -170.766 -51.512 -53.8685 65.0833 -175.6627 -172.9439 -53.9921 65.2619 54.1095 -66.8597 173.4858 176.5911 55.6219 -64.0325 -64.6386 174.3921 54.7377 -62.8259 177.3568 57.8984 178.7 58.8828 -60.5756 59.3025 -60.5147 -179.9732 50.8001 -69.872 174.2651 -73.8927 165.4353 49.5723 169.1685 48.4965 -67.3665 178.1899 -2.147 -0.3927 179.2704 -178.1609 0.9529 0.2635 179.3773 0.3115 178.9264 -179.3439 -0.729 -0.0521 178.7198 -179.1919 -0.42 -0.0985 -178.7003 -179.9939 1.4042 -0.0314 -178.7875 179.8639 1.1079 -142.3012 37.7826 37.8073 -142.109 -179.7719 1.5187 0.1466 -178.5629 179.8959 1.0773 -0.0227 -178.8413 -0.1484 -179.5638 178.5646 -0.8509 -0.1005 -179.5783 178.7207 -0.7571 0.0228 -179.9371 179.4357 -0.5242 0.1003 -179.9398 179.5758 -0.4643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00186 0.00249 0.00333 0.00409 0.00437 0.00529 0.00595 0.00712 0.00954 0.01353 0.01553 0.01633 0.01726 0.01740 0.01782 0.01810 0.02138 0.02176 0.02319 0.02348 0.02391 0.02437 0.02483 0.02629 0.02741 0.02826 0.02850 0.02896 0.03046 0.03216 0.03646 0.04377 0.04477 0.04532 0.04538 0.04563 0.04676 0.04701 0.04822 0.05211 0.05302 0.05710 0.05761 0.06581 0.07044 0.07287 0.07479 0.08452 0.10693 0.10812 0.11098 0.11455 0.11557 0.11695 0.11846 0.11875 0.11904 0.12042 0.12169 0.12432 0.12617 0.12859 0.13422 0.13998 0.14376 0.14614 0.14654 0.15479 0.16401 0.17205 0.17566 0.18125 0.18325 0.18472 0.18714 0.19327 0.19365 0.19487 0.19569 0.19592 0.20742 0.21232 0.21576 0.23316 0.23559 0.24775 0.25372 0.26827 0.27260 0.27785 0.27983 0.29576 0.30300 0.31045 0.31097 0.32714 0.32849 0.32904 0.33101 0.33110 0.33300 0.33574 0.33791 0.33954 0.34162 0.34192 0.34397 0.35336 0.35410 0.35543 0.35589 0.35662 0.35725 0.35911 0.36030 0.36181 0.36549 0.36941 0.37097 0.37200 0.38267 0.39404 0.40317 0.40644 0.40744 0.41355 0.42715 0.45349 0.45407 0.45651 0.45927 0.46455 0.48698 0.49806 0.50237 0.50835 0.56232 0.56555 Angle between quadratic step and forces= 72.57 degrees. 1 2 0.00023369 0.00000004 0.00000003 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 2.69328 1.83623 2.66120 2.60437 2.57475 2.77415 2.54442 2.49472 2.50149 2.57291 2.93450 2.90880 2.90724 2.91428 2.91774 2.07781 2.05955 2.06678 2.06672 2.06990 2.06393 2.06228 2.06845 2.06344 2.06728 2.06971 2.63969 2.63471 2.03835 2.62180 2.04810 2.63575 2.04261 2.03953 2.65580 2.64555 2.80492 2.04850 2.04865 2.65371 2.65383 2.63307 2.04921 2.63293 2.04912 2.63655 2.05004 2.63649 2.05004 2.04941 1.88328 2.11267 2.11250 1.90869 2.26170 1.79614 1.80039 1.91578 1.96519 1.86919 1.91286 1.89527 1.90390 1.90358 1.93855 1.91590 2.01212 1.86354 1.82591 1.91813 1.90151 1.96418 1.92397 1.84465 1.91098 1.95880 1.91444 1.94765 1.86964 1.89047 1.87951 1.94155 1.95247 1.91060 1.88615 1.88631 1.88469 1.94497 1.91958 1.94063 1.88604 1.88734 1.88326 2.00436 2.18642 2.09211 1.92249 2.14472 2.21598 2.09570 2.07438 2.11309 2.08371 2.12515 2.07423 1.99707 2.12818 2.15793 2.05211 2.11505 2.11603 2.11667 2.07478 2.09148 2.12605 2.06689 2.09004 2.11165 2.10936 2.06217 2.11032 2.08869 2.08396 2.11053 2.08816 2.08432 2.09980 2.08778 2.09556 2.09964 2.08770 2.09581 2.08390 2.09959 2.09969 3.06639 0.83007 -1.18067 -1.30082 2.87266 0.74982 2.97788 -0.18999 -3.11948 -0.00159 -1.13785 0.95828 3.02168 2.03276 -2.15429 -0.09090 0.00186 -3.14022 3.11710 -0.02498 0.00085 -3.14027 -0.00125 3.14085 0.00023 3.14134 3.11710 -0.97168 1.04791 -1.03002 1.16438 -3.09921 1.06270 -3.02608 -1.00648 1.22666 -2.98043 -0.89905 -0.94018 1.13592 -3.06589 -3.01844 -0.94234 1.13903 0.94439 -1.16692 3.02790 3.08210 0.97078 -1.11758 -1.12816 3.04372 0.95535 -1.09652 3.09546 1.01052 3.11890 1.02770 -1.05724 1.03502 -1.05618 -3.14112 0.88663 -1.21950 3.04150 -1.28967 2.88739 0.86520 2.95255 0.84642 -1.17577 3.11000 -0.03747 -0.00685 3.12886 -3.10949 0.01663 0.00460 3.13073 0.00544 3.12286 -3.13014 -0.01272 -0.00091 3.11925 -3.12749 -0.00733 -0.00172 -3.11891 -3.14149 0.02451 -0.00055 -3.12043 3.13922 0.01934 -2.48362 0.65943 0.65986 -2.48027 -3.13761 0.02651 0.00256 -3.11651 3.13978 0.01880 -0.00040 -3.12137 -0.00259 -3.13398 3.11654 -0.01485 -0.00175 -3.13423 3.11927 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-0.00010 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 0.00010 0.00012 0.00007 0.00013 0.00015 0.00010 0.00012 0.00014 0.00009 -0.00004 -0.00003 -0.00001 0.00000 0.00005 0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00006 -0.00007 -0.00005 -0.00005 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00003 0.00000 -0.00005 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00003 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00005 -0.00004 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00060 -0.00058 -0.00058 0.00018 0.00018 0.00023 -0.00021 -0.00025 -0.00005 0.00001 0.00035 0.00033 0.00033 0.00027 0.00025 0.00025 -0.00008 0.00006 -0.00001 0.00013 0.00006 -0.00003 0.00011 -0.00003 -0.00011 -0.00001 -0.00004 -0.00006 -0.00007 -0.00005 -0.00007 -0.00008 -0.00005 -0.00006 -0.00008 -0.00012 -0.00013 -0.00013 -0.00012 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00021 -0.00019 -0.00020 -0.00021 -0.00020 -0.00020 -0.00021 -0.00020 -0.00020 -0.00010 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 0.00010 0.00012 0.00007 0.00013 0.00015 0.00010 0.00012 0.00014 0.00009 -0.00004 -0.00003 -0.00001 0.00000 0.00005 0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00006 -0.00007 -0.00005 -0.00005 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 2.69329 1.83623 2.66122 2.60433 2.57475 2.77410 2.54444 2.49471 2.50148 2.57292 2.93453 2.90878 2.90722 2.91429 2.91771 2.07781 2.05954 2.06678 2.06672 2.06990 2.06393 2.06228 2.06845 2.06344 2.06728 2.06971 2.63969 2.63472 2.03835 2.62180 2.04810 2.63575 2.04263 2.03953 2.65580 2.64555 2.80491 2.04850 2.04865 2.65371 2.65383 2.63307 2.04921 2.63293 2.04912 2.63655 2.05004 2.63649 2.05004 2.04941 1.88331 2.11264 2.11247 1.90870 2.26173 1.79613 1.80039 1.91578 1.96519 1.86920 1.91286 1.89527 1.90390 1.90356 1.93855 1.91593 2.01211 1.86356 1.82590 1.91811 1.90149 1.96418 1.92398 1.84470 1.91094 1.95880 1.91444 1.94765 1.86964 1.89047 1.87952 1.94155 1.95246 1.91061 1.88614 1.88631 1.88469 1.94497 1.91958 1.94064 1.88604 1.88734 1.88326 2.00437 2.18642 2.09210 1.92248 2.14474 2.21597 2.09571 2.07439 2.11307 2.08371 2.12515 2.07422 1.99708 2.12819 2.15793 2.05211 2.11504 2.11604 2.11668 2.07477 2.09149 2.12605 2.06688 2.09005 2.11166 2.10936 2.06217 2.11032 2.08869 2.08395 2.11053 2.08816 2.08431 2.09980 2.08778 2.09556 2.09964 2.08769 2.09582 2.08390 2.09959 2.09969 3.06579 0.82949 -1.18125 -1.30064 2.87283 0.75005 2.97767 -0.19024 -3.11954 -0.00158 -1.13750 0.95861 3.02200 2.03303 -2.15404 -0.09065 0.00178 -3.14016 3.11709 -0.02485 0.00091 -3.14030 -0.00114 3.14082 0.00012 3.14132 3.11705 -0.97175 1.04784 -1.03007 1.16431 -3.09929 1.06266 -3.02614 -1.00656 1.22653 -2.98056 -0.89918 -0.94030 1.13579 -3.06602 -3.01856 -0.94247 1.13891 0.94418 -1.16712 3.02770 3.08188 0.97058 -1.11778 -1.12837 3.04352 0.95515 -1.09662 3.09537 1.01041 3.11880 1.02760 -1.05735 1.03492 -1.05628 -3.14123 0.88673 -1.21938 3.04157 -1.28954 2.88754 0.86530 2.95267 0.84656 -1.17568 3.10996 -0.03750 -0.00686 3.12886 -3.10944 0.01663 0.00462 3.13069 0.00543 3.12287 -3.13016 -0.01272 -0.00092 3.11922 -3.12745 -0.00731 -0.00171 -3.11892 -3.14146 0.02452 -0.00055 -3.12042 3.13920 0.01933 -2.48369 0.65936 0.65982 -2.48032 -3.13761 0.02650 0.00257 -3.11651 3.13978 0.01880 -0.00040 -3.12137 -0.00259 -3.13398 3.11655 -0.01485 -0.00176 -3.13423 3.11926 -0.01321 0.00039 -3.14049 3.13174 -0.00915 0.00176 -3.14054 3.13419 -0.00811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001652 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.004490e-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 1.4252 0.9717 1.4082 1.3782 1.3625 1.468 1.3465 1.3201 1.3237 1.3615 1.5529 1.5393 1.5384 1.5422 1.544 1.0995 1.0899 1.0937 1.0937 1.0953 1.0922 1.0913 1.0946 1.0919 1.094 1.0952 1.3969 1.3942 1.0786 1.3874 1.0838 1.3948 1.0809 1.0793 1.4054 1.4 1.4843 1.084 1.0841 1.4043 1.4043 1.3934 1.0844 1.3933 1.0843 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 48 107.9039 121.0469 121.0373 109.3601 129.5857 102.911 103.1546 109.7663 112.5971 107.097 109.599 108.5911 109.0853 109.0669 111.0705 109.773 115.2857 106.7732 104.6171 109.9006 108.9485 112.5392 110.2352 105.6904 109.4908 112.231 109.6895 111.5924 107.1228 108.3157 107.6881 111.2426 111.8682 109.4693 108.0682 108.0778 107.9848 111.4387 109.9837 111.1899 108.0623 108.1369 107.9027 114.8412 125.2729 119.869 110.1503 122.8835 126.9662 120.075 118.853 121.0711 119.3875 121.7623 118.8444 114.4239 121.9356 123.6405 117.5771 121.1834 121.2394 121.2764 118.876 119.8331 121.8139 118.4242 119.7505 120.9888 120.8575 118.1537 120.9126 119.673 119.4019 120.9244 119.6427 119.4225 120.3097 119.6211 120.0666 120.3005 119.6163 120.0811 119.3989 120.2975 120.3036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 175.6911 47.5594 -67.6474 -74.5316 164.5912 42.9613 170.6201 -10.8854 -178.7333 -0.0912 -65.1939 54.9055 173.1293 116.4686 -123.432 -5.2082 0.1067 -179.9212 178.5969 -1.431 0.0485 -179.9244 -0.0717 179.9577 0.0129 179.9852 178.5966 -55.6734 60.0408 -59.016 66.714 -177.5718 60.8885 -173.3815 -57.6673 70.2823 -170.766 -51.512 -53.8685 65.0833 -175.6627 -172.9439 -53.9921 65.2619 54.1095 -66.8597 173.4858 176.5911 55.6219 -64.0325 -64.6386 174.3921 54.7377 -62.8259 177.3568 57.8984 178.7 58.8828 -60.5756 59.3025 -60.5147 -179.9732 50.8001 -69.872 174.2651 -73.8927 165.4353 49.5723 169.1685 48.4965 -67.3665 178.1899 -2.147 -0.3927 179.2704 -178.1609 0.9529 0.2635 179.3773 0.3115 178.9264 -179.3439 -0.729 -0.0521 178.7198 -179.1919 -0.42 -0.0985 -178.7003 -179.9939 1.4042 -0.0314 -178.7875 179.8639 1.1079 -142.3012 37.7826 37.8073 -142.109 -179.7719 1.5187 0.1466 -178.5629 179.8959 1.0773 -0.0227 -178.8413 -0.1484 -179.5638 178.5646 -0.8509 -0.1005 -179.5783 178.7207 -0.7571 0.0228 -179.9371 179.4357 -0.5242 0.1003 -179.9398 179.5758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2123.6392033121 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 -0.0516475963 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.760832 0.000000 2.996669 2.354914 0.000000 2.847259 2.973371 1.362496 0.000000 4.868173 4.395283 2.189332 2.254537 0.000000 2.426653 3.131729 3.870896 4.504697 5.929203 0.000000 1.425222 2.403993 2.471221 2.971782 4.495878 1.552873 0.000000 2.448970 1.408245 1.468015 2.464553 3.623751 2.616021 1.544000 0.000000 3.776350 3.766083 4.267083 5.234431 6.145730 1.539269 2.529325 3.038988 0.000000 2.944824 3.012940 4.594325 5.147251 6.774589 1.538444 2.571803 3.202854 2.514922 0.000000 2.857483 4.501366 4.930046 5.310612 6.819020 1.542170 2.489536 3.913589 2.502246 2.509307 0.000000 4.127771 1.378172 3.047596 3.762874 4.701224 4.289343 3.703748 2.425781 4.613015 3.984079 5.749479 0.000000 4.283175 3.453270 1.346451 2.210349 1.323732 4.902356 3.607192 2.546982 4.963143 5.735010 5.948721 3.765312 0.000000 4.824364 2.338393 4.201814 4.609127 5.726418 5.202869 4.721701 3.650128 5.705005 4.543378 6.584975 1.396861 4.968962 0.000000 5.108252 2.462201 3.319742 4.315592 4.575393 4.933773 4.382671 2.918864 4.838313 4.852363 6.448448 1.394227 3.546615 2.415556 0.000000 4.100187 4.098471 2.098326 1.320147 1.361523 5.662893 4.125179 3.507626 6.216665 6.409148 6.424112 4.633148 2.103886 5.478723 4.904459 0.000000 6.923554 4.190841 5.455862 6.129575 6.439209 6.920789 6.491828 5.126344 6.951283 6.400983 8.428703 2.817065 5.682092 2.434048 2.442134 6.638989 0.000000 6.201314 3.625199 5.263043 5.722388 6.503104 6.445204 6.020491 4.829114 6.767050 5.740311 7.874813 2.412156 5.793359 1.387399 2.786509 6.412871 1.405391 0.000000 6.426631 3.706639 4.595679 5.491519 5.523590 6.235659 5.763819 4.308934 6.063483 5.989911 7.766641 2.407861 4.640437 2.774335 1.394777 5.933586 1.399964 2.399312 0.000000 8.402586 5.674589 6.851850 7.503895 7.620142 8.355206 7.968786 6.588461 8.302301 7.782417 9.870463 4.301361 6.944019 3.795597 3.803000 7.899110 1.484299 2.517631 2.513638 0.000000 9.243813 6.533113 7.311276 7.985228 7.709687 9.232212 8.731581 7.259697 9.063132 8.832372 10.761006 5.167003 7.147626 4.886557 4.398690 8.166094 2.514265 3.714785 3.034745 1.404284 0.000000 9.159054 6.483846 7.952538 8.554033 8.885004 9.042679 8.809988 7.540271 9.046007 8.261215 10.525385 5.163926 8.181806 4.389571 4.891673 9.056798 2.512688 3.034147 3.708420 1.404347 2.409405 0.000000 10.618433 7.902047 8.695668 9.348553 9.003982 10.573706 10.114564 8.648732 10.367032 10.119331 12.106348 6.529645 8.489948 6.153386 5.774335 9.483361 3.796007 4.890714 4.395178 2.433899 1.393358 2.783049 0.000000 10.544569 7.861338 9.241182 9.838355 10.028322 10.409068 10.182460 8.885654 10.352826 9.625305 11.897803 6.527208 9.377099 5.766340 6.158438 10.259723 3.795001 4.395716 4.885065 2.434033 2.783293 1.393287 2.409183 0.000000 11.215540 8.492949 9.577430 10.200851 10.088227 11.114200 10.778995 9.384396 10.961501 10.481997 12.634458 7.120250 9.520184 6.530573 6.536848 10.457883 4.303200 5.172855 5.169426 2.818904 2.418723 2.418524 1.395202 1.395172 0.000000 2.073763 3.298859 2.551913 3.047555 4.209651 2.146126 1.099530 2.109442 2.720143 3.488782 2.649541 4.506056 3.412206 5.635875 4.966196 3.963277 7.229805 6.888699 6.360059 8.688648 9.329373 9.623762 10.716936 10.974320 11.477035 0.000000 3.376378 2.085086 2.051402 3.312639 3.895105 2.786700 2.166718 1.089866 2.611280 3.464633 4.166938 2.665165 2.622499 4.022848 2.669215 4.132787 5.053126 5.020243 4.027513 6.451430 7.037320 7.446231 8.404504 8.750134 9.181065 2.474055 0.000000 4.173836 3.372721 4.084848 5.212096 5.945384 2.199860 2.881633 2.812437 1.093695 2.737080 3.474965 3.931869 4.671482 5.054736 3.966705 6.149125 6.032932 5.982421 5.106171 7.334027 8.068194 8.091182 9.349420 9.370124 9.945175 3.224579 2.128148 0.000000 4.577434 4.666091 5.355142 6.291309 7.233969 2.167908 3.476434 4.089710 1.093662 2.788930 2.680357 5.452053 6.046983 6.435866 5.677525 7.297339 7.640188 7.446535 6.810696 8.934178 9.745887 9.569838 11.004304 10.849633 11.516259 3.669979 3.654852 1.759715 0.000000 4.048476 4.288837 4.181436 5.166746 5.792684 2.193180 2.721940 3.247058 1.095342 3.482136 2.802201 5.152847 4.668666 6.369006 5.222202 5.984685 7.503235 7.425604 6.479951 8.850594 9.481390 9.709453 10.796904 10.998450 11.501016 2.457669 2.732229 1.774506 1.767433 0.000000 2.596651 3.107626 4.750390 5.020898 6.906035 2.185696 2.790291 3.516024 3.477215 1.092187 2.799149 4.163741 6.012359 4.489411 5.257872 6.333270 6.619565 5.758011 6.374951 8.009175 9.113201 8.431258 10.398929 9.807006 10.717182 3.777214 4.058299 3.744700 3.799077 4.338866 0.000000 3.417486 2.481185 4.399787 5.096677 6.566971 2.192823 2.898225 2.965405 2.743670 1.091311 3.476516 3.154104 5.460194 3.681660 3.970577 6.315579 5.382307 4.782162 5.009312 6.734969 7.801037 7.202493 9.068625 8.559711 9.411912 3.875216 3.099258 2.511638 3.122020 3.747320 1.767251 0.000000 3.897278 4.053825 5.626637 6.216822 7.793004 2.165048 3.508576 4.213199 2.776994 1.094577 2.692317 4.902864 6.714530 5.384489 5.680114 7.468413 7.113588 6.482054 6.731989 8.423853 9.512673 8.791841 10.751220 10.119652 11.031984 4.292614 4.321405 3.090866 2.603624 3.796904 1.770003 1.768251 0.000000 2.542451 4.649812 5.150559 5.262357 7.022678 2.191245 2.758182 4.245351 3.470031 2.759110 1.091923 5.966805 6.289499 6.642847 6.848460 6.421271 8.694220 7.985805 8.161303 10.150489 11.094992 10.757746 12.444482 12.144974 12.932803 3.041072 4.736298 4.342929 3.696421 3.808878 2.604189 3.792755 3.020487 0.000000 3.867868 5.241260 5.888997 6.355100 7.813675 2.174431 3.455090 4.757539 2.725388 2.747948 1.093956 6.393651 6.871865 7.171683 7.050564 7.478424 8.942069 8.403355 8.305987 10.339875 11.277262 10.905443 12.588291 12.256888 13.045394 3.647721 4.866466 3.709082 2.442770 3.144969 3.162618 3.730952 2.473271 1.769112 0.000000 3.208233 5.008248 4.927561 5.299589 6.579465 2.190639 2.714574 4.143700 2.757995 3.476335 1.095244 6.265292 5.787827 7.235029 6.829065 6.262338 8.975767 8.522334 8.187843 10.425896 11.213152 11.184849 12.575598 12.550761 13.199779 2.406475 4.320803 3.798454 3.017623 2.610427 3.802046 4.341109 3.713048 1.770991 1.770007 0.000000 0.971691 2.842333 2.566174 2.043280 4.188257 3.270144 1.956252 2.515307 4.474948 3.805424 3.749009 4.110513 3.818700 4.790883 5.058786 3.263365 6.835504 6.132993 6.345965 8.296702 9.051532 9.128696 10.426883 10.493587 11.089482 2.364464 3.542957 4.762656 5.369867 4.621009 3.435863 4.114565 4.808550 3.429658 4.793231 3.938026 0.000000 4.950412 3.815920 2.133886 3.237900 2.152440 5.076803 4.018530 2.876517 4.807890 5.926356 6.206681 3.925597 1.078649 5.220722 3.350315 3.161370 5.566617 5.905240 4.352700 6.751293 6.859980 8.024124 8.172141 9.171327 9.243302 3.793382 2.515652 4.375411 5.842295 4.454702 6.377365 5.560218 6.819955 6.708679 7.026523 6.027241 4.642806 0.000000 4.500245 2.517287 4.507427 4.664556 6.135784 5.148166 4.695598 3.914784 5.911843 4.335430 6.383465 2.141728 5.469910 1.083809 3.390012 5.652809 3.420163 2.156761 3.858008 4.672848 5.819666 5.074053 7.029337 6.425183 7.295538 5.687817 4.497160 5.424627 6.598752 6.634659 4.032163 3.630664 5.170576 6.273388 6.971502 7.111647 4.493701 5.874367 0.000000 5.080779 2.766806 2.988854 4.196378 4.127532 4.698952 4.127347 2.671142 4.364899 4.927686 6.176737 2.167673 2.962517 3.407025 1.080904 4.679093 3.407226 3.867004 2.137384 4.650555 5.046020 5.798490 6.393782 7.003336 7.264893 4.503076 2.099245 3.495179 5.248104 4.560675 5.472639 4.163063 5.731928 6.701667 6.788136 6.408341 5.045404 2.514792 4.296876 0.000000 4.697638 4.971792 3.139348 2.101179 2.155613 6.513750 4.961162 4.492822 7.179238 7.228852 7.142307 5.503976 3.145774 6.193344 5.852533 1.079272 7.396064 7.096517 6.803489 8.600985 8.834800 9.734090 10.109900 10.903710 11.080507 4.780996 5.185714 7.171350 8.245585 6.938648 7.034480 7.192284 8.292100 7.015721 8.221629 6.954799 3.772969 4.174499 6.261293 5.702730 0.000000 6.874115 4.471782 6.182239 6.496024 7.387655 7.234546 6.850180 5.758757 7.659947 6.383494 8.603741 3.387264 6.765278 2.133672 3.870258 7.189978 2.160093 1.084019 3.388185 2.733266 3.993114 2.794512 4.960271 4.057431 4.993341 7.768524 6.030895 6.913937 8.288051 8.374638 6.276188 5.459611 7.069977 8.622827 9.102293 9.315745 6.800408 6.940256 2.470363 4.950877 7.778085 0.000000 7.236059 4.588966 5.154137 6.145273 5.811003 6.886216 6.440161 4.965914 6.503823 6.765944 8.414851 3.381494 4.940270 3.858184 2.135453 6.433897 2.154393 3.388607 1.084099 2.727562 2.791843 3.986643 4.053971 4.953787 4.987813 6.914140 4.500518 5.495343 7.222245 6.813049 7.253814 5.795193 7.456317 8.903644 8.925490 8.753638 7.148119 4.447927 4.941792 2.432287 7.319712 4.295614 0.000000 8.933117 6.291076 6.732808 7.427689 6.904404 8.984410 8.364810 6.844850 8.770457 8.762915 10.502157 4.981660 6.406549 4.950185 4.054039 7.476081 2.725573 3.986925 2.791914 2.157695 1.084394 3.395997 2.144973 3.867455 3.396246 8.857769 6.587756 7.795155 9.524449 9.073836 9.076438 7.776670 9.506794 10.867122 11.080503 10.857782 8.676677 6.079656 5.937218 4.541887 8.144749 4.467668 2.360665 0.000000 8.778002 6.199038 7.925619 8.490171 9.086219 8.623978 8.506246 7.362565 8.722832 7.695680 10.058382 4.975182 8.326438 4.041885 4.953358 9.133851 2.722326 2.785541 3.978883 2.157389 3.395781 1.084349 3.867217 2.145092 3.396206 9.398193 7.336866 7.819473 9.181331 9.478883 7.808421 6.656335 8.162400 10.239501 10.383380 10.796751 8.825256 8.233973 4.567900 5.921542 9.817317 2.357251 4.461320 4.298452 0.000000 11.316311 8.631096 9.192596 9.847790 9.270441 11.296633 10.770643 9.267488 11.027182 10.946892 12.829578 7.278767 8.840150 7.016837 6.414530 9.850920 4.660716 5.813440 5.063501 3.411881 2.147679 3.867839 1.084833 3.394757 2.154081 11.295473 8.981400 10.005342 11.693634 11.374577 11.255447 9.910111 11.603925 13.198157 13.340935 13.232596 11.075117 8.473744 7.921362 6.916685 10.445935 5.940997 4.561720 2.461956 4.952041 0.000000 11.193066 8.564413 10.097371 10.666884 10.987901 11.017746 10.882894 9.657762 10.998505 10.118646 12.474186 7.274638 10.315463 6.405626 7.020746 11.154872 4.659091 5.061883 5.806773 3.411952 3.868090 2.147564 3.394866 1.084834 2.154208 11.726352 9.549074 10.034438 11.427184 11.709002 10.263316 9.064137 10.538884 12.689463 12.775199 13.187712 11.188501 10.132673 6.949494 7.896412 11.787801 4.563104 5.934230 4.952282 2.462114 4.295214 0.000000 12.298491 9.577331 10.638977 11.254375 11.082410 12.182944 11.861240 10.463329 12.003946 11.535803 13.703780 8.204749 10.544402 7.599173 7.605157 11.474827 5.387703 6.232834 6.229440 3.903408 3.402244 3.402115 2.156253 2.156290 1.084503 12.553407 10.244074 10.977107 12.536808 12.540236 11.772910 10.461676 12.060678 14.007126 14.098095 14.271638 12.167160 10.247217 8.338779 8.306364 12.074189 5.990482 5.984966 4.291124 4.291247 2.485849 2.486152 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4118088 0.1012467 0.0888244 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= 1.13D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.18D-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= 704 703 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03919113807 -1091.03919113789 0.000000000179 -1091.03919114 2 1.086288601801e+03 -6.785570463014e+03 2.484658813573e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. 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= 1840250880 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= 3.59D+02 1.25D+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= 4.04D+01 1.18D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.04D-01 7.70D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.51D-03 4.74D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 3.22D-06 1.51D-04. 126 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 5.36D-09 6.67D-06. 43 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 8.26D-12 2.67D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.07D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 892 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 365.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.535 4.475 330.244 -15.998 40.035 313.651 461.474 3.249 366.792 -20.964 53.909 368.455 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT117944.300S Sat Jul 10 18:08:25 2021 -4.52712827e-01 -4.28956929e-01 1.65338341e+00 4.51534500e+02 4.47492069e+00 3.30243802e+02 -1.59981170e+01 4.00351259e+01 3.13650525e+02 -2.5130 -0.0008 -0.0006 -0.0003 6.3923 14.2610 18.6455 30.4013 42.9282 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 17.2549 29.7594 42.7842 59.3322 63.3760 65.8992 77.5510 83.1278 109.1424 134.5135 160.4062 180.7645 225.6178 227.4923 247.7719 258.2574 282.4690 293.9094 314.1547 322.4439 331.3545 344.3045 378.8713 390.5721 407.5285 416.4312 417.2009 429.1653 470.2576 496.1322 518.2624 532.4379 547.4740 561.5813 584.9895 630.4884 651.3072 668.1698 690.7315 698.5349 710.2935 735.7264 760.9064 771.9849 778.1842 820.1432 831.3600 853.1501 857.5393 876.6900 881.0030 895.7891 906.9664 934.1171 943.7428 946.0387 952.3352 965.6461 969.0587 975.5130 982.7406 993.6584 1008.4720 1009.9197 1017.8552 1020.1947 1037.5868 1041.7417 1048.0955 1063.3948 1086.7673 1104.2737 1114.2344 1141.2201 1148.7642 1181.2827 1199.0824 1205.6707 1210.7543 1215.1723 1223.1151 1238.1061 1248.4851 1262.0209 1296.2893 1296.9788 1304.2935 1322.7446 1326.9457 1342.1566 1351.3261 1358.9884 1366.7665 1392.3940 1399.8459 1403.0749 1405.7283 1427.7656 1437.1057 1449.6161 1464.8481 1475.1778 1476.3444 1481.5165 1484.9558 1494.3963 1507.5670 1515.8496 1517.6457 1533.3570 1544.1886 1602.6300 1619.2635 1636.7498 1644.4149 2986.5283 3014.7725 3019.4488 3030.2555 3077.0561 3080.2501 3084.7376 3091.3915 3102.3005 3112.8080 3123.2098 3160.2303 3165.7978 3173.5582 3176.5865 3178.7449 3182.0044 3189.1594 3193.1349 3215.0498 3251.6842 3257.3785 3656.5628 5.3237 3.8763 3.0538 5.4765 4.6506 5.5132 4.4760 4.4106 4.2132 5.2354 5.5630 5.2410 1.4919 4.3390 2.1423 1.5983 4.8941 1.5683 1.9402 1.9753 5.2674 3.8879 2.4484 4.8837 2.5337 3.8738 3.0181 3.0867 2.6695 1.1041 3.3531 4.4489 2.9624 2.6648 5.9733 6.4540 6.7039 3.5106 4.1052 5.8959 1.6782 3.4361 4.6248 5.8010 2.0475 3.5763 1.2756 1.6887 1.2630 6.0287 1.4831 2.8177 1.4238 1.4309 1.7683 1.7292 5.4945 1.3814 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AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 10-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 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/octanol/CONF68/ #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_RS CONF68 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 2123.6392033121 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 -0.0516475963 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.760832 0.000000 2.996669 2.354914 0.000000 2.847259 2.973371 1.362496 0.000000 4.868173 4.395283 2.189332 2.254537 0.000000 2.426653 3.131729 3.870896 4.504697 5.929203 0.000000 1.425222 2.403993 2.471221 2.971782 4.495878 1.552873 0.000000 2.448970 1.408245 1.468015 2.464553 3.623751 2.616021 1.544000 0.000000 3.776350 3.766083 4.267083 5.234431 6.145730 1.539269 2.529325 3.038988 0.000000 2.944824 3.012940 4.594325 5.147251 6.774589 1.538444 2.571803 3.202854 2.514922 0.000000 2.857483 4.501366 4.930046 5.310612 6.819020 1.542170 2.489536 3.913589 2.502246 2.509307 0.000000 4.127771 1.378172 3.047596 3.762874 4.701224 4.289343 3.703748 2.425781 4.613015 3.984079 5.749479 0.000000 4.283175 3.453270 1.346451 2.210349 1.323732 4.902356 3.607192 2.546982 4.963143 5.735010 5.948721 3.765312 0.000000 4.824364 2.338393 4.201814 4.609127 5.726418 5.202869 4.721701 3.650128 5.705005 4.543378 6.584975 1.396861 4.968962 0.000000 5.108252 2.462201 3.319742 4.315592 4.575393 4.933773 4.382671 2.918864 4.838313 4.852363 6.448448 1.394227 3.546615 2.415556 0.000000 4.100187 4.098471 2.098326 1.320147 1.361523 5.662893 4.125179 3.507626 6.216665 6.409148 6.424112 4.633148 2.103886 5.478723 4.904459 0.000000 6.923554 4.190841 5.455862 6.129575 6.439209 6.920789 6.491828 5.126344 6.951283 6.400983 8.428703 2.817065 5.682092 2.434048 2.442134 6.638989 0.000000 6.201314 3.625199 5.263043 5.722388 6.503104 6.445204 6.020491 4.829114 6.767050 5.740311 7.874813 2.412156 5.793359 1.387399 2.786509 6.412871 1.405391 0.000000 6.426631 3.706639 4.595679 5.491519 5.523590 6.235659 5.763819 4.308934 6.063483 5.989911 7.766641 2.407861 4.640437 2.774335 1.394777 5.933586 1.399964 2.399312 0.000000 8.402586 5.674589 6.851850 7.503895 7.620142 8.355206 7.968786 6.588461 8.302301 7.782417 9.870463 4.301361 6.944019 3.795597 3.803000 7.899110 1.484299 2.517631 2.513638 0.000000 9.243813 6.533113 7.311276 7.985228 7.709687 9.232212 8.731581 7.259697 9.063132 8.832372 10.761006 5.167003 7.147626 4.886557 4.398690 8.166094 2.514265 3.714785 3.034745 1.404284 0.000000 9.159054 6.483846 7.952538 8.554033 8.885004 9.042679 8.809988 7.540271 9.046007 8.261215 10.525385 5.163926 8.181806 4.389571 4.891673 9.056798 2.512688 3.034147 3.708420 1.404347 2.409405 0.000000 10.618433 7.902047 8.695668 9.348553 9.003982 10.573706 10.114564 8.648732 10.367032 10.119331 12.106348 6.529645 8.489948 6.153386 5.774335 9.483361 3.796007 4.890714 4.395178 2.433899 1.393358 2.783049 0.000000 10.544569 7.861338 9.241182 9.838355 10.028322 10.409068 10.182460 8.885654 10.352826 9.625305 11.897803 6.527208 9.377099 5.766340 6.158438 10.259723 3.795001 4.395716 4.885065 2.434033 2.783293 1.393287 2.409183 0.000000 11.215540 8.492949 9.577430 10.200851 10.088227 11.114200 10.778995 9.384396 10.961501 10.481997 12.634458 7.120250 9.520184 6.530573 6.536848 10.457883 4.303200 5.172855 5.169426 2.818904 2.418723 2.418524 1.395202 1.395172 0.000000 2.073763 3.298859 2.551913 3.047555 4.209651 2.146126 1.099530 2.109442 2.720143 3.488782 2.649541 4.506056 3.412206 5.635875 4.966196 3.963277 7.229805 6.888699 6.360059 8.688648 9.329373 9.623762 10.716936 10.974320 11.477035 0.000000 3.376378 2.085086 2.051402 3.312639 3.895105 2.786700 2.166718 1.089866 2.611280 3.464633 4.166938 2.665165 2.622499 4.022848 2.669215 4.132787 5.053126 5.020243 4.027513 6.451430 7.037320 7.446231 8.404504 8.750134 9.181065 2.474055 0.000000 4.173836 3.372721 4.084848 5.212096 5.945384 2.199860 2.881633 2.812437 1.093695 2.737080 3.474965 3.931869 4.671482 5.054736 3.966705 6.149125 6.032932 5.982421 5.106171 7.334027 8.068194 8.091182 9.349420 9.370124 9.945175 3.224579 2.128148 0.000000 4.577434 4.666091 5.355142 6.291309 7.233969 2.167908 3.476434 4.089710 1.093662 2.788930 2.680357 5.452053 6.046983 6.435866 5.677525 7.297339 7.640188 7.446535 6.810696 8.934178 9.745887 9.569838 11.004304 10.849633 11.516259 3.669979 3.654852 1.759715 0.000000 4.048476 4.288837 4.181436 5.166746 5.792684 2.193180 2.721940 3.247058 1.095342 3.482136 2.802201 5.152847 4.668666 6.369006 5.222202 5.984685 7.503235 7.425604 6.479951 8.850594 9.481390 9.709453 10.796904 10.998450 11.501016 2.457669 2.732229 1.774506 1.767433 0.000000 2.596651 3.107626 4.750390 5.020898 6.906035 2.185696 2.790291 3.516024 3.477215 1.092187 2.799149 4.163741 6.012359 4.489411 5.257872 6.333270 6.619565 5.758011 6.374951 8.009175 9.113201 8.431258 10.398929 9.807006 10.717182 3.777214 4.058299 3.744700 3.799077 4.338866 0.000000 3.417486 2.481185 4.399787 5.096677 6.566971 2.192823 2.898225 2.965405 2.743670 1.091311 3.476516 3.154104 5.460194 3.681660 3.970577 6.315579 5.382307 4.782162 5.009312 6.734969 7.801037 7.202493 9.068625 8.559711 9.411912 3.875216 3.099258 2.511638 3.122020 3.747320 1.767251 0.000000 3.897278 4.053825 5.626637 6.216822 7.793004 2.165048 3.508576 4.213199 2.776994 1.094577 2.692317 4.902864 6.714530 5.384489 5.680114 7.468413 7.113588 6.482054 6.731989 8.423853 9.512673 8.791841 10.751220 10.119652 11.031984 4.292614 4.321405 3.090866 2.603624 3.796904 1.770003 1.768251 0.000000 2.542451 4.649812 5.150559 5.262357 7.022678 2.191245 2.758182 4.245351 3.470031 2.759110 1.091923 5.966805 6.289499 6.642847 6.848460 6.421271 8.694220 7.985805 8.161303 10.150489 11.094992 10.757746 12.444482 12.144974 12.932803 3.041072 4.736298 4.342929 3.696421 3.808878 2.604189 3.792755 3.020487 0.000000 3.867868 5.241260 5.888997 6.355100 7.813675 2.174431 3.455090 4.757539 2.725388 2.747948 1.093956 6.393651 6.871865 7.171683 7.050564 7.478424 8.942069 8.403355 8.305987 10.339875 11.277262 10.905443 12.588291 12.256888 13.045394 3.647721 4.866466 3.709082 2.442770 3.144969 3.162618 3.730952 2.473271 1.769112 0.000000 3.208233 5.008248 4.927561 5.299589 6.579465 2.190639 2.714574 4.143700 2.757995 3.476335 1.095244 6.265292 5.787827 7.235029 6.829065 6.262338 8.975767 8.522334 8.187843 10.425896 11.213152 11.184849 12.575598 12.550761 13.199779 2.406475 4.320803 3.798454 3.017623 2.610427 3.802046 4.341109 3.713048 1.770991 1.770007 0.000000 0.971691 2.842333 2.566174 2.043280 4.188257 3.270144 1.956252 2.515307 4.474948 3.805424 3.749009 4.110513 3.818700 4.790883 5.058786 3.263365 6.835504 6.132993 6.345965 8.296702 9.051532 9.128696 10.426883 10.493587 11.089482 2.364464 3.542957 4.762656 5.369867 4.621009 3.435863 4.114565 4.808550 3.429658 4.793231 3.938026 0.000000 4.950412 3.815920 2.133886 3.237900 2.152440 5.076803 4.018530 2.876517 4.807890 5.926356 6.206681 3.925597 1.078649 5.220722 3.350315 3.161370 5.566617 5.905240 4.352700 6.751293 6.859980 8.024124 8.172141 9.171327 9.243302 3.793382 2.515652 4.375411 5.842295 4.454702 6.377365 5.560218 6.819955 6.708679 7.026523 6.027241 4.642806 0.000000 4.500245 2.517287 4.507427 4.664556 6.135784 5.148166 4.695598 3.914784 5.911843 4.335430 6.383465 2.141728 5.469910 1.083809 3.390012 5.652809 3.420163 2.156761 3.858008 4.672848 5.819666 5.074053 7.029337 6.425183 7.295538 5.687817 4.497160 5.424627 6.598752 6.634659 4.032163 3.630664 5.170576 6.273388 6.971502 7.111647 4.493701 5.874367 0.000000 5.080779 2.766806 2.988854 4.196378 4.127532 4.698952 4.127347 2.671142 4.364899 4.927686 6.176737 2.167673 2.962517 3.407025 1.080904 4.679093 3.407226 3.867004 2.137384 4.650555 5.046020 5.798490 6.393782 7.003336 7.264893 4.503076 2.099245 3.495179 5.248104 4.560675 5.472639 4.163063 5.731928 6.701667 6.788136 6.408341 5.045404 2.514792 4.296876 0.000000 4.697638 4.971792 3.139348 2.101179 2.155613 6.513750 4.961162 4.492822 7.179238 7.228852 7.142307 5.503976 3.145774 6.193344 5.852533 1.079272 7.396064 7.096517 6.803489 8.600985 8.834800 9.734090 10.109900 10.903710 11.080507 4.780996 5.185714 7.171350 8.245585 6.938648 7.034480 7.192284 8.292100 7.015721 8.221629 6.954799 3.772969 4.174499 6.261293 5.702730 0.000000 6.874115 4.471782 6.182239 6.496024 7.387655 7.234546 6.850180 5.758757 7.659947 6.383494 8.603741 3.387264 6.765278 2.133672 3.870258 7.189978 2.160093 1.084019 3.388185 2.733266 3.993114 2.794512 4.960271 4.057431 4.993341 7.768524 6.030895 6.913937 8.288051 8.374638 6.276188 5.459611 7.069977 8.622827 9.102293 9.315745 6.800408 6.940256 2.470363 4.950877 7.778085 0.000000 7.236059 4.588966 5.154137 6.145273 5.811003 6.886216 6.440161 4.965914 6.503823 6.765944 8.414851 3.381494 4.940270 3.858184 2.135453 6.433897 2.154393 3.388607 1.084099 2.727562 2.791843 3.986643 4.053971 4.953787 4.987813 6.914140 4.500518 5.495343 7.222245 6.813049 7.253814 5.795193 7.456317 8.903644 8.925490 8.753638 7.148119 4.447927 4.941792 2.432287 7.319712 4.295614 0.000000 8.933117 6.291076 6.732808 7.427689 6.904404 8.984410 8.364810 6.844850 8.770457 8.762915 10.502157 4.981660 6.406549 4.950185 4.054039 7.476081 2.725573 3.986925 2.791914 2.157695 1.084394 3.395997 2.144973 3.867455 3.396246 8.857769 6.587756 7.795155 9.524449 9.073836 9.076438 7.776670 9.506794 10.867122 11.080503 10.857782 8.676677 6.079656 5.937218 4.541887 8.144749 4.467668 2.360665 0.000000 8.778002 6.199038 7.925619 8.490171 9.086219 8.623978 8.506246 7.362565 8.722832 7.695680 10.058382 4.975182 8.326438 4.041885 4.953358 9.133851 2.722326 2.785541 3.978883 2.157389 3.395781 1.084349 3.867217 2.145092 3.396206 9.398193 7.336866 7.819473 9.181331 9.478883 7.808421 6.656335 8.162400 10.239501 10.383380 10.796751 8.825256 8.233973 4.567900 5.921542 9.817317 2.357251 4.461320 4.298452 0.000000 11.316311 8.631096 9.192596 9.847790 9.270441 11.296633 10.770643 9.267488 11.027182 10.946892 12.829578 7.278767 8.840150 7.016837 6.414530 9.850920 4.660716 5.813440 5.063501 3.411881 2.147679 3.867839 1.084833 3.394757 2.154081 11.295473 8.981400 10.005342 11.693634 11.374577 11.255447 9.910111 11.603925 13.198157 13.340935 13.232596 11.075117 8.473744 7.921362 6.916685 10.445935 5.940997 4.561720 2.461956 4.952041 0.000000 11.193066 8.564413 10.097371 10.666884 10.987901 11.017746 10.882894 9.657762 10.998505 10.118646 12.474186 7.274638 10.315463 6.405626 7.020746 11.154872 4.659091 5.061883 5.806773 3.411952 3.868090 2.147564 3.394866 1.084834 2.154208 11.726352 9.549074 10.034438 11.427184 11.709002 10.263316 9.064137 10.538884 12.689463 12.775199 13.187712 11.188501 10.132673 6.949494 7.896412 11.787801 4.563104 5.934230 4.952282 2.462114 4.295214 0.000000 12.298491 9.577331 10.638977 11.254375 11.082410 12.182944 11.861240 10.463329 12.003946 11.535803 13.703780 8.204749 10.544402 7.599173 7.605157 11.474827 5.387703 6.232834 6.229440 3.903408 3.402244 3.402115 2.156253 2.156290 1.084503 12.553407 10.244074 10.977107 12.536808 12.540236 11.772910 10.461676 12.060678 14.007126 14.098095 14.271638 12.167160 10.247217 8.338779 8.306364 12.074189 5.990482 5.984966 4.291124 4.291247 2.485849 2.486152 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4118088 0.1012467 0.0888244 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= 1.13D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.18D-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= 704 703 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03919113805 -1091.03919114 1 1.086288601830e+03 -6.785570463232e+03 2.484658813762e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. PT912.100S Sat Jul 10 18:10:27 2021 GINC-CADMIO PAULAPLA 10-Jul-2021 0 Wavefunction bitertanol_RSCONF68 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0391911 RMSD=2.869e-09 Dipole=-0.4595711,0.3468033,-1.670674 Quadrupole=2.8808255,-6.6829364,3.802111,-0.9126498,-8.2513427,1.3024477 PG=C01 [X(C20H23N3O2)] 0 4.0021206554 0.3459286937 1.3470783198 0 1.3516791703 0.4170505575 0.5774722294 0 2.2605673993 -1.6702455789 -0.0248030496 0 2.6872548144 -2.1731463173 1.1674323698 0 2.0804322796 -3.8434062281 -0.2199876851 0 3.9091342219 1.7835417483 -0.6056805511 0 3.6742652351 0.3566148703 -0.0398806083 0 2.2645000885 -0.2248565001 -0.2815205831 0 3.5931643366 1.8047653552 -2.1120212057 0 3.0661743948 2.8507817158 0.1135043458 0 5.4044570164 2.1074662673 -0.4123661262 0 -0.0071461697 0.3280443159 0.3652682102 0 1.9054977162 -2.6847462598 -0.835756106 0 -0.797092305 0.8350777669 1.3997362204 0 -0.6109822319 -0.186175951 -0.7813910292 0 2.5596390314 -3.4764563441 1.0004441569 0 -2.8150402199 0.3242650859 0.1381721277 0 -2.1795823621 0.8345504434 1.2831294304 0 -2.0020624248 -0.182265105 -0.8828048874 0 -4.2942648374 0.3248463361 0.01553845 0 -4.9698133507 -0.7458551712 -0.5921186525 0 -5.0570352413 1.398435868 0.5031627107 0 -6.3581167928 -0.7414918987 -0.7106164134 0 -6.4454562472 1.4014206043 0.3868618361 0 -7.1031701832 0.3319700508 -0.2215725029 0 4.3496869774 -0.3167960932 -0.5869550244 0 1.999627058 -0.1114653699 -1.3326114651 0 2.5225570321 1.7042820679 -2.3117015963 0 3.9128571912 2.7581046675 -2.5421818276 0 4.1192942311 1.0058145689 -2.6455367609 0 3.2249905859 2.8188041304 1.1936099397 0 1.9991958514 2.7214763161 -0.0756933397 0 3.3546019056 3.8446929722 -0.2429354916 0 5.6750576094 2.1271825474 0.6453117921 0 5.6326964819 3.0885120525 -0.8392112105 0 6.0378073044 1.3670509031 -0.9125785134 0 3.7844516025 -0.5333627774 1.6987168703 0 1.5354842947 -2.5318600055 -1.8373548378 0 -0.3108756515 1.2198021441 2.2886805831 0 -0.0292385141 -0.5769912023 -1.6043073517 0 2.8178915681 -4.1795735649 1.7774642884 0 -2.7743949861 1.2165068507 2.1049596207 0 -2.4544034064 -0.5665083656 -1.7900064214 0 -4.4071063785 -1.5982981933 -0.9562795466 0 -4.5589162878 2.2464587981 0.9598322922 0 -6.8590589573 -1.5829103972 -1.1774520995 0 -7.0132961962 2.2449578237 0.7648406791 0 -8.1838096168 0.334691399 -0.3129971169 Gaussian 16 10-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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/octanol/CONF68/ #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_RS CONF68 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 2123.6392033121 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 -0.0516475963 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.760832 0.000000 2.996669 2.354914 0.000000 2.847259 2.973371 1.362496 0.000000 4.868173 4.395283 2.189332 2.254537 0.000000 2.426653 3.131729 3.870896 4.504697 5.929203 0.000000 1.425222 2.403993 2.471221 2.971782 4.495878 1.552873 0.000000 2.448970 1.408245 1.468015 2.464553 3.623751 2.616021 1.544000 0.000000 3.776350 3.766083 4.267083 5.234431 6.145730 1.539269 2.529325 3.038988 0.000000 2.944824 3.012940 4.594325 5.147251 6.774589 1.538444 2.571803 3.202854 2.514922 0.000000 2.857483 4.501366 4.930046 5.310612 6.819020 1.542170 2.489536 3.913589 2.502246 2.509307 0.000000 4.127771 1.378172 3.047596 3.762874 4.701224 4.289343 3.703748 2.425781 4.613015 3.984079 5.749479 0.000000 4.283175 3.453270 1.346451 2.210349 1.323732 4.902356 3.607192 2.546982 4.963143 5.735010 5.948721 3.765312 0.000000 4.824364 2.338393 4.201814 4.609127 5.726418 5.202869 4.721701 3.650128 5.705005 4.543378 6.584975 1.396861 4.968962 0.000000 5.108252 2.462201 3.319742 4.315592 4.575393 4.933773 4.382671 2.918864 4.838313 4.852363 6.448448 1.394227 3.546615 2.415556 0.000000 4.100187 4.098471 2.098326 1.320147 1.361523 5.662893 4.125179 3.507626 6.216665 6.409148 6.424112 4.633148 2.103886 5.478723 4.904459 0.000000 6.923554 4.190841 5.455862 6.129575 6.439209 6.920789 6.491828 5.126344 6.951283 6.400983 8.428703 2.817065 5.682092 2.434048 2.442134 6.638989 0.000000 6.201314 3.625199 5.263043 5.722388 6.503104 6.445204 6.020491 4.829114 6.767050 5.740311 7.874813 2.412156 5.793359 1.387399 2.786509 6.412871 1.405391 0.000000 6.426631 3.706639 4.595679 5.491519 5.523590 6.235659 5.763819 4.308934 6.063483 5.989911 7.766641 2.407861 4.640437 2.774335 1.394777 5.933586 1.399964 2.399312 0.000000 8.402586 5.674589 6.851850 7.503895 7.620142 8.355206 7.968786 6.588461 8.302301 7.782417 9.870463 4.301361 6.944019 3.795597 3.803000 7.899110 1.484299 2.517631 2.513638 0.000000 9.243813 6.533113 7.311276 7.985228 7.709687 9.232212 8.731581 7.259697 9.063132 8.832372 10.761006 5.167003 7.147626 4.886557 4.398690 8.166094 2.514265 3.714785 3.034745 1.404284 0.000000 9.159054 6.483846 7.952538 8.554033 8.885004 9.042679 8.809988 7.540271 9.046007 8.261215 10.525385 5.163926 8.181806 4.389571 4.891673 9.056798 2.512688 3.034147 3.708420 1.404347 2.409405 0.000000 10.618433 7.902047 8.695668 9.348553 9.003982 10.573706 10.114564 8.648732 10.367032 10.119331 12.106348 6.529645 8.489948 6.153386 5.774335 9.483361 3.796007 4.890714 4.395178 2.433899 1.393358 2.783049 0.000000 10.544569 7.861338 9.241182 9.838355 10.028322 10.409068 10.182460 8.885654 10.352826 9.625305 11.897803 6.527208 9.377099 5.766340 6.158438 10.259723 3.795001 4.395716 4.885065 2.434033 2.783293 1.393287 2.409183 0.000000 11.215540 8.492949 9.577430 10.200851 10.088227 11.114200 10.778995 9.384396 10.961501 10.481997 12.634458 7.120250 9.520184 6.530573 6.536848 10.457883 4.303200 5.172855 5.169426 2.818904 2.418723 2.418524 1.395202 1.395172 0.000000 2.073763 3.298859 2.551913 3.047555 4.209651 2.146126 1.099530 2.109442 2.720143 3.488782 2.649541 4.506056 3.412206 5.635875 4.966196 3.963277 7.229805 6.888699 6.360059 8.688648 9.329373 9.623762 10.716936 10.974320 11.477035 0.000000 3.376378 2.085086 2.051402 3.312639 3.895105 2.786700 2.166718 1.089866 2.611280 3.464633 4.166938 2.665165 2.622499 4.022848 2.669215 4.132787 5.053126 5.020243 4.027513 6.451430 7.037320 7.446231 8.404504 8.750134 9.181065 2.474055 0.000000 4.173836 3.372721 4.084848 5.212096 5.945384 2.199860 2.881633 2.812437 1.093695 2.737080 3.474965 3.931869 4.671482 5.054736 3.966705 6.149125 6.032932 5.982421 5.106171 7.334027 8.068194 8.091182 9.349420 9.370124 9.945175 3.224579 2.128148 0.000000 4.577434 4.666091 5.355142 6.291309 7.233969 2.167908 3.476434 4.089710 1.093662 2.788930 2.680357 5.452053 6.046983 6.435866 5.677525 7.297339 7.640188 7.446535 6.810696 8.934178 9.745887 9.569838 11.004304 10.849633 11.516259 3.669979 3.654852 1.759715 0.000000 4.048476 4.288837 4.181436 5.166746 5.792684 2.193180 2.721940 3.247058 1.095342 3.482136 2.802201 5.152847 4.668666 6.369006 5.222202 5.984685 7.503235 7.425604 6.479951 8.850594 9.481390 9.709453 10.796904 10.998450 11.501016 2.457669 2.732229 1.774506 1.767433 0.000000 2.596651 3.107626 4.750390 5.020898 6.906035 2.185696 2.790291 3.516024 3.477215 1.092187 2.799149 4.163741 6.012359 4.489411 5.257872 6.333270 6.619565 5.758011 6.374951 8.009175 9.113201 8.431258 10.398929 9.807006 10.717182 3.777214 4.058299 3.744700 3.799077 4.338866 0.000000 3.417486 2.481185 4.399787 5.096677 6.566971 2.192823 2.898225 2.965405 2.743670 1.091311 3.476516 3.154104 5.460194 3.681660 3.970577 6.315579 5.382307 4.782162 5.009312 6.734969 7.801037 7.202493 9.068625 8.559711 9.411912 3.875216 3.099258 2.511638 3.122020 3.747320 1.767251 0.000000 3.897278 4.053825 5.626637 6.216822 7.793004 2.165048 3.508576 4.213199 2.776994 1.094577 2.692317 4.902864 6.714530 5.384489 5.680114 7.468413 7.113588 6.482054 6.731989 8.423853 9.512673 8.791841 10.751220 10.119652 11.031984 4.292614 4.321405 3.090866 2.603624 3.796904 1.770003 1.768251 0.000000 2.542451 4.649812 5.150559 5.262357 7.022678 2.191245 2.758182 4.245351 3.470031 2.759110 1.091923 5.966805 6.289499 6.642847 6.848460 6.421271 8.694220 7.985805 8.161303 10.150489 11.094992 10.757746 12.444482 12.144974 12.932803 3.041072 4.736298 4.342929 3.696421 3.808878 2.604189 3.792755 3.020487 0.000000 3.867868 5.241260 5.888997 6.355100 7.813675 2.174431 3.455090 4.757539 2.725388 2.747948 1.093956 6.393651 6.871865 7.171683 7.050564 7.478424 8.942069 8.403355 8.305987 10.339875 11.277262 10.905443 12.588291 12.256888 13.045394 3.647721 4.866466 3.709082 2.442770 3.144969 3.162618 3.730952 2.473271 1.769112 0.000000 3.208233 5.008248 4.927561 5.299589 6.579465 2.190639 2.714574 4.143700 2.757995 3.476335 1.095244 6.265292 5.787827 7.235029 6.829065 6.262338 8.975767 8.522334 8.187843 10.425896 11.213152 11.184849 12.575598 12.550761 13.199779 2.406475 4.320803 3.798454 3.017623 2.610427 3.802046 4.341109 3.713048 1.770991 1.770007 0.000000 0.971691 2.842333 2.566174 2.043280 4.188257 3.270144 1.956252 2.515307 4.474948 3.805424 3.749009 4.110513 3.818700 4.790883 5.058786 3.263365 6.835504 6.132993 6.345965 8.296702 9.051532 9.128696 10.426883 10.493587 11.089482 2.364464 3.542957 4.762656 5.369867 4.621009 3.435863 4.114565 4.808550 3.429658 4.793231 3.938026 0.000000 4.950412 3.815920 2.133886 3.237900 2.152440 5.076803 4.018530 2.876517 4.807890 5.926356 6.206681 3.925597 1.078649 5.220722 3.350315 3.161370 5.566617 5.905240 4.352700 6.751293 6.859980 8.024124 8.172141 9.171327 9.243302 3.793382 2.515652 4.375411 5.842295 4.454702 6.377365 5.560218 6.819955 6.708679 7.026523 6.027241 4.642806 0.000000 4.500245 2.517287 4.507427 4.664556 6.135784 5.148166 4.695598 3.914784 5.911843 4.335430 6.383465 2.141728 5.469910 1.083809 3.390012 5.652809 3.420163 2.156761 3.858008 4.672848 5.819666 5.074053 7.029337 6.425183 7.295538 5.687817 4.497160 5.424627 6.598752 6.634659 4.032163 3.630664 5.170576 6.273388 6.971502 7.111647 4.493701 5.874367 0.000000 5.080779 2.766806 2.988854 4.196378 4.127532 4.698952 4.127347 2.671142 4.364899 4.927686 6.176737 2.167673 2.962517 3.407025 1.080904 4.679093 3.407226 3.867004 2.137384 4.650555 5.046020 5.798490 6.393782 7.003336 7.264893 4.503076 2.099245 3.495179 5.248104 4.560675 5.472639 4.163063 5.731928 6.701667 6.788136 6.408341 5.045404 2.514792 4.296876 0.000000 4.697638 4.971792 3.139348 2.101179 2.155613 6.513750 4.961162 4.492822 7.179238 7.228852 7.142307 5.503976 3.145774 6.193344 5.852533 1.079272 7.396064 7.096517 6.803489 8.600985 8.834800 9.734090 10.109900 10.903710 11.080507 4.780996 5.185714 7.171350 8.245585 6.938648 7.034480 7.192284 8.292100 7.015721 8.221629 6.954799 3.772969 4.174499 6.261293 5.702730 0.000000 6.874115 4.471782 6.182239 6.496024 7.387655 7.234546 6.850180 5.758757 7.659947 6.383494 8.603741 3.387264 6.765278 2.133672 3.870258 7.189978 2.160093 1.084019 3.388185 2.733266 3.993114 2.794512 4.960271 4.057431 4.993341 7.768524 6.030895 6.913937 8.288051 8.374638 6.276188 5.459611 7.069977 8.622827 9.102293 9.315745 6.800408 6.940256 2.470363 4.950877 7.778085 0.000000 7.236059 4.588966 5.154137 6.145273 5.811003 6.886216 6.440161 4.965914 6.503823 6.765944 8.414851 3.381494 4.940270 3.858184 2.135453 6.433897 2.154393 3.388607 1.084099 2.727562 2.791843 3.986643 4.053971 4.953787 4.987813 6.914140 4.500518 5.495343 7.222245 6.813049 7.253814 5.795193 7.456317 8.903644 8.925490 8.753638 7.148119 4.447927 4.941792 2.432287 7.319712 4.295614 0.000000 8.933117 6.291076 6.732808 7.427689 6.904404 8.984410 8.364810 6.844850 8.770457 8.762915 10.502157 4.981660 6.406549 4.950185 4.054039 7.476081 2.725573 3.986925 2.791914 2.157695 1.084394 3.395997 2.144973 3.867455 3.396246 8.857769 6.587756 7.795155 9.524449 9.073836 9.076438 7.776670 9.506794 10.867122 11.080503 10.857782 8.676677 6.079656 5.937218 4.541887 8.144749 4.467668 2.360665 0.000000 8.778002 6.199038 7.925619 8.490171 9.086219 8.623978 8.506246 7.362565 8.722832 7.695680 10.058382 4.975182 8.326438 4.041885 4.953358 9.133851 2.722326 2.785541 3.978883 2.157389 3.395781 1.084349 3.867217 2.145092 3.396206 9.398193 7.336866 7.819473 9.181331 9.478883 7.808421 6.656335 8.162400 10.239501 10.383380 10.796751 8.825256 8.233973 4.567900 5.921542 9.817317 2.357251 4.461320 4.298452 0.000000 11.316311 8.631096 9.192596 9.847790 9.270441 11.296633 10.770643 9.267488 11.027182 10.946892 12.829578 7.278767 8.840150 7.016837 6.414530 9.850920 4.660716 5.813440 5.063501 3.411881 2.147679 3.867839 1.084833 3.394757 2.154081 11.295473 8.981400 10.005342 11.693634 11.374577 11.255447 9.910111 11.603925 13.198157 13.340935 13.232596 11.075117 8.473744 7.921362 6.916685 10.445935 5.940997 4.561720 2.461956 4.952041 0.000000 11.193066 8.564413 10.097371 10.666884 10.987901 11.017746 10.882894 9.657762 10.998505 10.118646 12.474186 7.274638 10.315463 6.405626 7.020746 11.154872 4.659091 5.061883 5.806773 3.411952 3.868090 2.147564 3.394866 1.084834 2.154208 11.726352 9.549074 10.034438 11.427184 11.709002 10.263316 9.064137 10.538884 12.689463 12.775199 13.187712 11.188501 10.132673 6.949494 7.896412 11.787801 4.563104 5.934230 4.952282 2.462114 4.295214 0.000000 12.298491 9.577331 10.638977 11.254375 11.082410 12.182944 11.861240 10.463329 12.003946 11.535803 13.703780 8.204749 10.544402 7.599173 7.605157 11.474827 5.387703 6.232834 6.229440 3.903408 3.402244 3.402115 2.156253 2.156290 1.084503 12.553407 10.244074 10.977107 12.536808 12.540236 11.772910 10.461676 12.060678 14.007126 14.098095 14.271638 12.167160 10.247217 8.338779 8.306364 12.074189 5.990482 5.984966 4.291124 4.291247 2.485849 2.486152 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4118088 0.1012467 0.0888244 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= 1.13D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.18D-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= 704 703 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03919113804 -1091.03919114 1 1.086288601830e+03 -6.785570463232e+03 2.484658813762e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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 4.5687 271.38 0.7623 0.000 90 91 0.69927 -1090.87129544 2 Singlet-A 4.6785 265.01 0.0139 0.000 88 91 -0.22810 89 91 -0.11398 90 92 0.64650 3 Singlet-A 4.8385 256.25 0.0082 0.000 88 91 -0.14625 89 91 0.31252 90 94 0.60209 4 Singlet-A 4.9142 252.30 0.0029 0.000 90 93 0.69664 5 Singlet-A 5.4489 227.54 0.0449 0.000 87 94 0.19844 89 91 0.50807 90 92 0.11324 90 94 -0.27675 90 95 0.28140 6 Singlet-A 5.5298 224.21 0.0084 0.000 87 94 -0.10995 88 91 -0.14688 89 91 -0.22839 90 94 0.10740 90 95 0.58759 90 96 -0.18696 7 Singlet-A 5.6441 219.67 0.1007 0.000 87 92 0.21956 88 91 0.57932 90 92 0.20044 90 94 0.17073 90 95 0.13420 8 Singlet-A 5.6877 217.99 0.0115 0.000 87 91 0.50784 90 97 -0.45888 9 Singlet-A 5.8022 213.68 0.0171 0.000 88 92 -0.10507 89 92 0.66726 90 97 0.15627 10 Singlet-A 5.8351 212.48 0.0041 0.000 90 95 0.17838 90 96 0.63581 90 99 -0.16717 PT40388.300S Sat Jul 10 19:34:42 2021 GINC-CADMIO PAULAPLA 10-Jul-2021 0 Electronic spectrum bitertanol_RS CONF68 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0391911 RMSD=2.983e-09 PG=C01 [X(C20H23N3O2)] 0 4.0021206554 0.3459286937 1.3470783198 0 1.3516791703 0.4170505575 0.5774722294 0 2.2605673993 -1.6702455789 -0.0248030496 0 2.6872548144 -2.1731463173 1.1674323698 0 2.0804322796 -3.8434062281 -0.2199876851 0 3.9091342219 1.7835417483 -0.6056805511 0 3.6742652351 0.3566148703 -0.0398806083 0 2.2645000885 -0.2248565001 -0.2815205831 0 3.5931643366 1.8047653552 -2.1120212057 0 3.0661743948 2.8507817158 0.1135043458 0 5.4044570164 2.1074662673 -0.4123661262 0 -0.0071461697 0.3280443159 0.3652682102 0 1.9054977162 -2.6847462598 -0.835756106 0 -0.797092305 0.8350777669 1.3997362204 0 -0.6109822319 -0.186175951 -0.7813910292 0 2.5596390314 -3.4764563441 1.0004441569 0 -2.8150402199 0.3242650859 0.1381721277 0 -2.1795823621 0.8345504434 1.2831294304 0 -2.0020624248 -0.182265105 -0.8828048874 0 -4.2942648374 0.3248463361 0.01553845 0 -4.9698133507 -0.7458551712 -0.5921186525 0 -5.0570352413 1.398435868 0.5031627107 0 -6.3581167928 -0.7414918987 -0.7106164134 0 -6.4454562472 1.4014206043 0.3868618361 0 -7.1031701832 0.3319700508 -0.2215725029 0 4.3496869774 -0.3167960932 -0.5869550244 0 1.999627058 -0.1114653699 -1.3326114651 0 2.5225570321 1.7042820679 -2.3117015963 0 3.9128571912 2.7581046675 -2.5421818276 0 4.1192942311 1.0058145689 -2.6455367609 0 3.2249905859 2.8188041304 1.1936099397 0 1.9991958514 2.7214763161 -0.0756933397 0 3.3546019056 3.8446929722 -0.2429354916 0 5.6750576094 2.1271825474 0.6453117921 0 5.6326964819 3.0885120525 -0.8392112105 0 6.0378073044 1.3670509031 -0.9125785134 0 3.7844516025 -0.5333627774 1.6987168703 0 1.5354842947 -2.5318600055 -1.8373548378 0 -0.3108756515 1.2198021441 2.2886805831 0 -0.0292385141 -0.5769912023 -1.6043073517 0 2.8178915681 -4.1795735649 1.7774642884 0 -2.7743949861 1.2165068507 2.1049596207 0 -2.4544034064 -0.5665083656 -1.7900064214 0 -4.4071063785 -1.5982981933 -0.9562795466 0 -4.5589162878 2.2464587981 0.9598322922 0 -6.8590589573 -1.5829103972 -1.1774520995 0 -7.0132961962 2.2449578237 0.7648406791 0 -8.1838096168 0.334691399 -0.3129971169 Gaussian 16 10-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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/octanol/CONF68/ #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_RS CONF68 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 2123.6392033121 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 -0.0516475963 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.760832 0.000000 2.996669 2.354914 0.000000 2.847259 2.973371 1.362496 0.000000 4.868173 4.395283 2.189332 2.254537 0.000000 2.426653 3.131729 3.870896 4.504697 5.929203 0.000000 1.425222 2.403993 2.471221 2.971782 4.495878 1.552873 0.000000 2.448970 1.408245 1.468015 2.464553 3.623751 2.616021 1.544000 0.000000 3.776350 3.766083 4.267083 5.234431 6.145730 1.539269 2.529325 3.038988 0.000000 2.944824 3.012940 4.594325 5.147251 6.774589 1.538444 2.571803 3.202854 2.514922 0.000000 2.857483 4.501366 4.930046 5.310612 6.819020 1.542170 2.489536 3.913589 2.502246 2.509307 0.000000 4.127771 1.378172 3.047596 3.762874 4.701224 4.289343 3.703748 2.425781 4.613015 3.984079 5.749479 0.000000 4.283175 3.453270 1.346451 2.210349 1.323732 4.902356 3.607192 2.546982 4.963143 5.735010 5.948721 3.765312 0.000000 4.824364 2.338393 4.201814 4.609127 5.726418 5.202869 4.721701 3.650128 5.705005 4.543378 6.584975 1.396861 4.968962 0.000000 5.108252 2.462201 3.319742 4.315592 4.575393 4.933773 4.382671 2.918864 4.838313 4.852363 6.448448 1.394227 3.546615 2.415556 0.000000 4.100187 4.098471 2.098326 1.320147 1.361523 5.662893 4.125179 3.507626 6.216665 6.409148 6.424112 4.633148 2.103886 5.478723 4.904459 0.000000 6.923554 4.190841 5.455862 6.129575 6.439209 6.920789 6.491828 5.126344 6.951283 6.400983 8.428703 2.817065 5.682092 2.434048 2.442134 6.638989 0.000000 6.201314 3.625199 5.263043 5.722388 6.503104 6.445204 6.020491 4.829114 6.767050 5.740311 7.874813 2.412156 5.793359 1.387399 2.786509 6.412871 1.405391 0.000000 6.426631 3.706639 4.595679 5.491519 5.523590 6.235659 5.763819 4.308934 6.063483 5.989911 7.766641 2.407861 4.640437 2.774335 1.394777 5.933586 1.399964 2.399312 0.000000 8.402586 5.674589 6.851850 7.503895 7.620142 8.355206 7.968786 6.588461 8.302301 7.782417 9.870463 4.301361 6.944019 3.795597 3.803000 7.899110 1.484299 2.517631 2.513638 0.000000 9.243813 6.533113 7.311276 7.985228 7.709687 9.232212 8.731581 7.259697 9.063132 8.832372 10.761006 5.167003 7.147626 4.886557 4.398690 8.166094 2.514265 3.714785 3.034745 1.404284 0.000000 9.159054 6.483846 7.952538 8.554033 8.885004 9.042679 8.809988 7.540271 9.046007 8.261215 10.525385 5.163926 8.181806 4.389571 4.891673 9.056798 2.512688 3.034147 3.708420 1.404347 2.409405 0.000000 10.618433 7.902047 8.695668 9.348553 9.003982 10.573706 10.114564 8.648732 10.367032 10.119331 12.106348 6.529645 8.489948 6.153386 5.774335 9.483361 3.796007 4.890714 4.395178 2.433899 1.393358 2.783049 0.000000 10.544569 7.861338 9.241182 9.838355 10.028322 10.409068 10.182460 8.885654 10.352826 9.625305 11.897803 6.527208 9.377099 5.766340 6.158438 10.259723 3.795001 4.395716 4.885065 2.434033 2.783293 1.393287 2.409183 0.000000 11.215540 8.492949 9.577430 10.200851 10.088227 11.114200 10.778995 9.384396 10.961501 10.481997 12.634458 7.120250 9.520184 6.530573 6.536848 10.457883 4.303200 5.172855 5.169426 2.818904 2.418723 2.418524 1.395202 1.395172 0.000000 2.073763 3.298859 2.551913 3.047555 4.209651 2.146126 1.099530 2.109442 2.720143 3.488782 2.649541 4.506056 3.412206 5.635875 4.966196 3.963277 7.229805 6.888699 6.360059 8.688648 9.329373 9.623762 10.716936 10.974320 11.477035 0.000000 3.376378 2.085086 2.051402 3.312639 3.895105 2.786700 2.166718 1.089866 2.611280 3.464633 4.166938 2.665165 2.622499 4.022848 2.669215 4.132787 5.053126 5.020243 4.027513 6.451430 7.037320 7.446231 8.404504 8.750134 9.181065 2.474055 0.000000 4.173836 3.372721 4.084848 5.212096 5.945384 2.199860 2.881633 2.812437 1.093695 2.737080 3.474965 3.931869 4.671482 5.054736 3.966705 6.149125 6.032932 5.982421 5.106171 7.334027 8.068194 8.091182 9.349420 9.370124 9.945175 3.224579 2.128148 0.000000 4.577434 4.666091 5.355142 6.291309 7.233969 2.167908 3.476434 4.089710 1.093662 2.788930 2.680357 5.452053 6.046983 6.435866 5.677525 7.297339 7.640188 7.446535 6.810696 8.934178 9.745887 9.569838 11.004304 10.849633 11.516259 3.669979 3.654852 1.759715 0.000000 4.048476 4.288837 4.181436 5.166746 5.792684 2.193180 2.721940 3.247058 1.095342 3.482136 2.802201 5.152847 4.668666 6.369006 5.222202 5.984685 7.503235 7.425604 6.479951 8.850594 9.481390 9.709453 10.796904 10.998450 11.501016 2.457669 2.732229 1.774506 1.767433 0.000000 2.596651 3.107626 4.750390 5.020898 6.906035 2.185696 2.790291 3.516024 3.477215 1.092187 2.799149 4.163741 6.012359 4.489411 5.257872 6.333270 6.619565 5.758011 6.374951 8.009175 9.113201 8.431258 10.398929 9.807006 10.717182 3.777214 4.058299 3.744700 3.799077 4.338866 0.000000 3.417486 2.481185 4.399787 5.096677 6.566971 2.192823 2.898225 2.965405 2.743670 1.091311 3.476516 3.154104 5.460194 3.681660 3.970577 6.315579 5.382307 4.782162 5.009312 6.734969 7.801037 7.202493 9.068625 8.559711 9.411912 3.875216 3.099258 2.511638 3.122020 3.747320 1.767251 0.000000 3.897278 4.053825 5.626637 6.216822 7.793004 2.165048 3.508576 4.213199 2.776994 1.094577 2.692317 4.902864 6.714530 5.384489 5.680114 7.468413 7.113588 6.482054 6.731989 8.423853 9.512673 8.791841 10.751220 10.119652 11.031984 4.292614 4.321405 3.090866 2.603624 3.796904 1.770003 1.768251 0.000000 2.542451 4.649812 5.150559 5.262357 7.022678 2.191245 2.758182 4.245351 3.470031 2.759110 1.091923 5.966805 6.289499 6.642847 6.848460 6.421271 8.694220 7.985805 8.161303 10.150489 11.094992 10.757746 12.444482 12.144974 12.932803 3.041072 4.736298 4.342929 3.696421 3.808878 2.604189 3.792755 3.020487 0.000000 3.867868 5.241260 5.888997 6.355100 7.813675 2.174431 3.455090 4.757539 2.725388 2.747948 1.093956 6.393651 6.871865 7.171683 7.050564 7.478424 8.942069 8.403355 8.305987 10.339875 11.277262 10.905443 12.588291 12.256888 13.045394 3.647721 4.866466 3.709082 2.442770 3.144969 3.162618 3.730952 2.473271 1.769112 0.000000 3.208233 5.008248 4.927561 5.299589 6.579465 2.190639 2.714574 4.143700 2.757995 3.476335 1.095244 6.265292 5.787827 7.235029 6.829065 6.262338 8.975767 8.522334 8.187843 10.425896 11.213152 11.184849 12.575598 12.550761 13.199779 2.406475 4.320803 3.798454 3.017623 2.610427 3.802046 4.341109 3.713048 1.770991 1.770007 0.000000 0.971691 2.842333 2.566174 2.043280 4.188257 3.270144 1.956252 2.515307 4.474948 3.805424 3.749009 4.110513 3.818700 4.790883 5.058786 3.263365 6.835504 6.132993 6.345965 8.296702 9.051532 9.128696 10.426883 10.493587 11.089482 2.364464 3.542957 4.762656 5.369867 4.621009 3.435863 4.114565 4.808550 3.429658 4.793231 3.938026 0.000000 4.950412 3.815920 2.133886 3.237900 2.152440 5.076803 4.018530 2.876517 4.807890 5.926356 6.206681 3.925597 1.078649 5.220722 3.350315 3.161370 5.566617 5.905240 4.352700 6.751293 6.859980 8.024124 8.172141 9.171327 9.243302 3.793382 2.515652 4.375411 5.842295 4.454702 6.377365 5.560218 6.819955 6.708679 7.026523 6.027241 4.642806 0.000000 4.500245 2.517287 4.507427 4.664556 6.135784 5.148166 4.695598 3.914784 5.911843 4.335430 6.383465 2.141728 5.469910 1.083809 3.390012 5.652809 3.420163 2.156761 3.858008 4.672848 5.819666 5.074053 7.029337 6.425183 7.295538 5.687817 4.497160 5.424627 6.598752 6.634659 4.032163 3.630664 5.170576 6.273388 6.971502 7.111647 4.493701 5.874367 0.000000 5.080779 2.766806 2.988854 4.196378 4.127532 4.698952 4.127347 2.671142 4.364899 4.927686 6.176737 2.167673 2.962517 3.407025 1.080904 4.679093 3.407226 3.867004 2.137384 4.650555 5.046020 5.798490 6.393782 7.003336 7.264893 4.503076 2.099245 3.495179 5.248104 4.560675 5.472639 4.163063 5.731928 6.701667 6.788136 6.408341 5.045404 2.514792 4.296876 0.000000 4.697638 4.971792 3.139348 2.101179 2.155613 6.513750 4.961162 4.492822 7.179238 7.228852 7.142307 5.503976 3.145774 6.193344 5.852533 1.079272 7.396064 7.096517 6.803489 8.600985 8.834800 9.734090 10.109900 10.903710 11.080507 4.780996 5.185714 7.171350 8.245585 6.938648 7.034480 7.192284 8.292100 7.015721 8.221629 6.954799 3.772969 4.174499 6.261293 5.702730 0.000000 6.874115 4.471782 6.182239 6.496024 7.387655 7.234546 6.850180 5.758757 7.659947 6.383494 8.603741 3.387264 6.765278 2.133672 3.870258 7.189978 2.160093 1.084019 3.388185 2.733266 3.993114 2.794512 4.960271 4.057431 4.993341 7.768524 6.030895 6.913937 8.288051 8.374638 6.276188 5.459611 7.069977 8.622827 9.102293 9.315745 6.800408 6.940256 2.470363 4.950877 7.778085 0.000000 7.236059 4.588966 5.154137 6.145273 5.811003 6.886216 6.440161 4.965914 6.503823 6.765944 8.414851 3.381494 4.940270 3.858184 2.135453 6.433897 2.154393 3.388607 1.084099 2.727562 2.791843 3.986643 4.053971 4.953787 4.987813 6.914140 4.500518 5.495343 7.222245 6.813049 7.253814 5.795193 7.456317 8.903644 8.925490 8.753638 7.148119 4.447927 4.941792 2.432287 7.319712 4.295614 0.000000 8.933117 6.291076 6.732808 7.427689 6.904404 8.984410 8.364810 6.844850 8.770457 8.762915 10.502157 4.981660 6.406549 4.950185 4.054039 7.476081 2.725573 3.986925 2.791914 2.157695 1.084394 3.395997 2.144973 3.867455 3.396246 8.857769 6.587756 7.795155 9.524449 9.073836 9.076438 7.776670 9.506794 10.867122 11.080503 10.857782 8.676677 6.079656 5.937218 4.541887 8.144749 4.467668 2.360665 0.000000 8.778002 6.199038 7.925619 8.490171 9.086219 8.623978 8.506246 7.362565 8.722832 7.695680 10.058382 4.975182 8.326438 4.041885 4.953358 9.133851 2.722326 2.785541 3.978883 2.157389 3.395781 1.084349 3.867217 2.145092 3.396206 9.398193 7.336866 7.819473 9.181331 9.478883 7.808421 6.656335 8.162400 10.239501 10.383380 10.796751 8.825256 8.233973 4.567900 5.921542 9.817317 2.357251 4.461320 4.298452 0.000000 11.316311 8.631096 9.192596 9.847790 9.270441 11.296633 10.770643 9.267488 11.027182 10.946892 12.829578 7.278767 8.840150 7.016837 6.414530 9.850920 4.660716 5.813440 5.063501 3.411881 2.147679 3.867839 1.084833 3.394757 2.154081 11.295473 8.981400 10.005342 11.693634 11.374577 11.255447 9.910111 11.603925 13.198157 13.340935 13.232596 11.075117 8.473744 7.921362 6.916685 10.445935 5.940997 4.561720 2.461956 4.952041 0.000000 11.193066 8.564413 10.097371 10.666884 10.987901 11.017746 10.882894 9.657762 10.998505 10.118646 12.474186 7.274638 10.315463 6.405626 7.020746 11.154872 4.659091 5.061883 5.806773 3.411952 3.868090 2.147564 3.394866 1.084834 2.154208 11.726352 9.549074 10.034438 11.427184 11.709002 10.263316 9.064137 10.538884 12.689463 12.775199 13.187712 11.188501 10.132673 6.949494 7.896412 11.787801 4.563104 5.934230 4.952282 2.462114 4.295214 0.000000 12.298491 9.577331 10.638977 11.254375 11.082410 12.182944 11.861240 10.463329 12.003946 11.535803 13.703780 8.204749 10.544402 7.599173 7.605157 11.474827 5.387703 6.232834 6.229440 3.903408 3.402244 3.402115 2.156253 2.156290 1.084503 12.553407 10.244074 10.977107 12.536808 12.540236 11.772910 10.461676 12.060678 14.007126 14.098095 14.271638 12.167160 10.247217 8.338779 8.306364 12.074189 5.990482 5.984966 4.291124 4.291247 2.485849 2.486152 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4118088 0.1012467 0.0888244 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= 1.29D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.92D-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 -1091.04575496106 -1091.11244509921 -0.066690138151 -1091.11249446458 -0.000049365371 -1091.11272037923 -0.000225914647 -1091.11274593382 -0.000025554589 -1091.11275105298 -0.000005119157 -1091.11275129087 -0.000000237897 -1091.11275132854 -0.000000037670 -1091.11275133013 -0.000000001588 -1091.11275133060 -0.000000000471 -1091.11275133040 0.000000000200 -1091.11275133056 -0.000000000156 -1091.11275133 12 1.085942276407e+03 -6.785622170488e+03 2.484983286249e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1836679504 LenY= 1834903948 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. PT37134.300S Sat Jul 10 20:52:10 2021 GINC-CADMIO PAULAPLA 10-Jul-2021 0 Single Point bitertanol_RS CONF68 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1127513 RMSD=1.578e-09 Dipole=-0.4183256,0.3664398,-1.6129142 Quadrupole=2.6225876,-6.4987939,3.8762063,-0.7225133,-7.9826386,1.2425932 PG=C01 [X(C20H23N3O2)] 0 4.0021206554 0.3459286937 1.3470783198 0 1.3516791703 0.4170505575 0.5774722294 0 2.2605673993 -1.6702455789 -0.0248030496 0 2.6872548144 -2.1731463173 1.1674323698 0 2.0804322796 -3.8434062281 -0.2199876851 0 3.9091342219 1.7835417483 -0.6056805511 0 3.6742652351 0.3566148703 -0.0398806083 0 2.2645000885 -0.2248565001 -0.2815205831 0 3.5931643366 1.8047653552 -2.1120212057 0 3.0661743948 2.8507817158 0.1135043458 0 5.4044570164 2.1074662673 -0.4123661262 0 -0.0071461697 0.3280443159 0.3652682102 0 1.9054977162 -2.6847462598 -0.835756106 0 -0.797092305 0.8350777669 1.3997362204 0 -0.6109822319 -0.186175951 -0.7813910292 0 2.5596390314 -3.4764563441 1.0004441569 0 -2.8150402199 0.3242650859 0.1381721277 0 -2.1795823621 0.8345504434 1.2831294304 0 -2.0020624248 -0.182265105 -0.8828048874 0 -4.2942648374 0.3248463361 0.01553845 0 -4.9698133507 -0.7458551712 -0.5921186525 0 -5.0570352413 1.398435868 0.5031627107 0 -6.3581167928 -0.7414918987 -0.7106164134 0 -6.4454562472 1.4014206043 0.3868618361 0 -7.1031701832 0.3319700508 -0.2215725029 0 4.3496869774 -0.3167960932 -0.5869550244 0 1.999627058 -0.1114653699 -1.3326114651 0 2.5225570321 1.7042820679 -2.3117015963 0 3.9128571912 2.7581046675 -2.5421818276 0 4.1192942311 1.0058145689 -2.6455367609 0 3.2249905859 2.8188041304 1.1936099397 0 1.9991958514 2.7214763161 -0.0756933397 0 3.3546019056 3.8446929722 -0.2429354916 0 5.6750576094 2.1271825474 0.6453117921 0 5.6326964819 3.0885120525 -0.8392112105 0 6.0378073044 1.3670509031 -0.9125785134 0 3.7844516025 -0.5333627774 1.6987168703 0 1.5354842947 -2.5318600055 -1.8373548378 0 -0.3108756515 1.2198021441 2.2886805831 0 -0.0292385141 -0.5769912023 -1.6043073517 0 2.8178915681 -4.1795735649 1.7774642884 0 -2.7743949861 1.2165068507 2.1049596207 0 -2.4544034064 -0.5665083656 -1.7900064214 0 -4.4071063785 -1.5982981933 -0.9562795466 0 -4.5589162878 2.2464587981 0.9598322922 0 -6.8590589573 -1.5829103972 -1.1774520995 0 -7.0132961962 2.2449578237 0.7648406791 0 -8.1838096168 0.334691399 -0.3129971169