Gaussian 16 GINC-CIBELES17 PAULAPLA Optimization bitertanol_RR CONF21 octanol EM64L-G16RevC.01 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 90 90 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H23N3O2)] C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 314.2328999999998 0 1 AuxInfo=1/0/N: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-2508807/Gau-28722.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508807/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF21/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bitertanol_RR CONF21 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 1.4052 0.9624 1.4003 1.3599 1.3371 1.452 1.34 1.3066 1.3101 1.3485 1.546 1.5304 1.5304 1.5333 1.5401 1.096 1.0924 1.0913 1.0913 1.0925 1.0936 1.089 1.0914 1.0908 1.0916 1.0902 1.3895 1.3927 1.0779 1.388 1.081 1.3813 1.0829 1.0787 1.3917 1.3974 1.476 1.0826 1.0829 1.3965 1.3963 1.3866 1.0831 1.3869 1.0831 1.3882 1.0825 1.3882 1.0825 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.8384 120.2087 121.1552 109.7715 129.0027 102.7948 102.9302 109.4058 113.6348 107.6461 109.1117 108.1461 108.7512 113.6626 109.7825 106.1204 116.1005 105.9076 104.2458 109.0786 105.7808 111.5403 113.8952 106.3194 110.3155 113.0712 110.1238 111.6982 106.5734 107.753 107.3277 113.2947 112.6764 109.6407 107.752 106.089 106.9954 109.9531 111.8354 112.6918 107.424 107.0252 107.6549 125.0139 115.4384 119.5459 109.7819 123.8277 126.3801 119.4542 122.4918 118.0487 120.1924 119.5888 120.2116 114.7153 121.8706 123.4139 117.4997 121.1659 121.3341 121.9708 117.9865 120.0276 121.3316 118.5773 120.0761 120.7223 121.0215 118.2562 120.8911 119.9377 119.1583 120.8629 119.9157 119.2094 120.2756 119.5863 120.1357 120.2948 119.6043 120.099 119.4189 120.2777 120.3034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38.5636 -93.3542 154.549 71.6436 -165.4588 -45.4965 0.0798 179.5952 177.9871 0.7798 -129.1075 112.9898 -8.7052 47.5101 -70.3926 167.9125 -0.7826 178.1117 -177.7071 1.1873 -0.5461 179.6098 0.4121 -178.447 0.0962 179.9375 170.9105 -60.3227 54.8002 -66.8762 61.8906 177.0135 53.6162 -177.6171 -62.4941 67.6073 -173.2969 -54.1407 -57.2764 61.8194 -179.0243 -175.4134 -56.3175 62.8387 53.1987 -69.4623 171.4945 175.5745 52.9135 -66.1296 -66.669 170.67 51.6269 174.0767 54.8247 -66.6204 55.9667 -63.2853 175.2696 -62.4004 178.3476 56.9026 -67.8885 51.8945 171.3496 161.4821 -78.7349 40.7202 45.4244 165.2074 -75.3376 178.8384 -2.019 -0.6587 178.484 -178.8005 0.2336 0.7433 179.7775 0.039 178.6265 -179.1416 -0.5541 -0.2056 178.3906 -179.2337 -0.6375 0.4869 -178.0725 -179.3205 2.1201 -0.4022 -178.9777 179.4048 0.8294 36.5525 -143.5686 -143.2475 36.6314 -179.9607 1.3533 0.1572 -178.5289 -179.8414 1.428 0.0404 -178.6902 -0.2213 -179.6551 178.4748 -0.9589 -0.1753 -179.6736 178.5641 -0.9342 0.0843 -179.85 179.515 -0.4193 0.112 -179.9537 179.6078 -0.4579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2135.8752774959 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= 1.62D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 8.82D-07 NBFU= 684 Berny optimization. local minimum Step number 25 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00301 0.00341 0.00379 0.00446 0.00585 0.00897 0.01106 0.01291 0.01731 0.01819 0.01830 0.02151 0.02178 0.02197 0.02206 0.02215 0.02220 0.02231 0.02234 0.02245 0.02247 0.02250 0.02254 0.02255 0.02257 0.02275 0.02569 0.02634 0.02658 0.02859 0.03308 0.04095 0.04200 0.04578 0.05056 0.05189 0.05236 0.05357 0.05441 0.05591 0.05641 0.05745 0.05810 0.06365 0.06919 0.08053 0.09050 0.14873 0.15373 0.15637 0.15889 0.15977 0.15991 0.15992 0.15997 0.15997 0.15999 0.15999 0.15999 0.16000 0.16002 0.16006 0.16009 0.16020 0.16054 0.16103 0.16147 0.16268 0.16436 0.17128 0.18550 0.21590 0.21921 0.22002 0.22006 0.22285 0.22655 0.23163 0.23475 0.23700 0.24552 0.24967 0.25001 0.25212 0.25658 0.27365 0.29262 0.29825 0.30022 0.30753 0.34203 0.34310 0.34462 0.34541 0.34635 0.34653 0.34679 0.34716 0.34724 0.34805 0.34968 0.35566 0.35600 0.35627 0.35638 0.35655 0.35668 0.35694 0.35712 0.35745 0.35838 0.36203 0.36237 0.36968 0.38655 0.40211 0.41745 0.42870 0.42942 0.43125 0.45140 0.46587 0.46615 0.46978 0.47283 0.47599 0.47692 0.48243 0.48653 0.48941 0.51166 0.52430 0.55190 0.56377 0.59664 0.61337 0.70696 -1.21945676e-07 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 2.69635 1.82444 2.67593 2.60863 2.57236 2.76770 2.54843 2.49469 2.50327 2.57486 2.94236 2.90840 2.91001 2.91319 2.91903 2.06604 2.05843 2.06540 2.06678 2.06951 2.06928 2.06071 2.06726 2.06704 2.06886 2.06492 2.63575 2.64000 2.03669 2.63614 2.04277 2.62227 2.04841 2.03977 2.64516 2.65604 2.80529 2.04863 2.04866 2.65392 2.65359 2.63295 2.04920 2.63321 2.04917 2.63657 2.05007 2.63653 2.05004 2.04946 1.90862 2.09570 2.11537 1.91381 2.25373 1.79256 1.80022 1.92046 1.97020 1.86500 1.91000 1.89853 1.89791 1.97117 1.92229 1.83560 2.03861 1.86789 1.80824 1.90900 1.84561 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1.89189 1.87969 1.96020 1.96371 1.90536 1.89517 1.85911 1.87552 1.92149 1.93900 1.94617 1.88400 1.88524 1.88588 2.18292 2.00673 2.09354 1.91804 2.14493 2.22006 2.08148 2.12766 2.07390 2.09520 2.07657 2.11133 2.00004 2.12701 2.15612 2.05198 2.11500 2.11621 2.12763 2.06473 2.09050 2.11650 2.07510 2.09137 2.10999 2.11113 2.06207 2.11065 2.08785 2.08450 2.11035 2.08843 2.08419 2.09958 2.08770 2.09587 2.09986 2.08779 2.09550 2.08386 2.09954 2.09978 0.83382 -1.48034 2.86482 1.24949 -2.88103 -0.79388 -0.02007 3.11879 3.13052 0.01138 -2.28973 1.93006 -0.19313 0.82460 -1.23879 2.92120 -0.01033 3.11382 -3.12716 -0.00302 -0.00903 3.13816 0.00443 -3.11877 0.00315 3.13903 -3.11338 -0.85743 1.15808 -0.97410 1.28185 -2.98582 1.11132 -2.91591 -0.90041 1.25452 -2.94871 -0.86939 -0.91982 1.16013 -3.04373 -2.99108 -0.91112 1.16820 1.03298 -1.11183 3.09085 -3.10502 1.03336 -1.04715 -1.03333 3.10505 1.02454 -3.13092 1.06619 -1.03868 1.07941 -1.00666 -3.11153 -0.99944 -3.08552 1.09280 -1.09530 1.00393 3.08921 2.90895 -1.27500 0.81028 0.86053 2.95976 -1.23815 3.12974 -0.03026 -0.00899 3.11420 -3.13141 -0.00371 0.00760 3.13530 0.00445 3.11872 -3.11931 -0.00504 -0.00152 3.11744 -3.12893 -0.00997 0.00151 -3.11237 3.14065 0.02677 -0.00299 -3.12174 3.14106 0.02230 0.66522 -2.47532 -2.47892 0.66373 -3.13772 0.02459 0.00285 -3.11802 3.14017 0.02117 -0.00040 -3.11939 -0.00320 -3.13518 3.11771 -0.01427 -0.00171 -3.13379 3.11733 -0.01474 0.00103 -3.14067 3.13297 -0.00873 0.00140 -3.14009 3.13344 -0.00805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.001602 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.304687e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 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 1.4268 0.9655 1.416 1.3804 1.3612 1.4646 1.3486 1.3201 1.3247 1.3626 1.557 1.5391 1.5399 1.5416 1.5447 1.0933 1.0893 1.093 1.0937 1.0951 1.095 1.0905 1.0939 1.0938 1.0948 1.0927 1.3948 1.397 1.0778 1.395 1.081 1.3876 1.084 1.0794 1.3998 1.4055 1.4845 1.0841 1.0841 1.4044 1.4042 1.3933 1.0844 1.3934 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.356 120.0746 121.202 109.6534 129.129 102.7061 103.1449 110.0341 112.8842 106.8566 109.4351 108.7775 108.7422 112.9399 110.1393 105.1721 116.804 107.0224 103.6043 109.3775 105.7457 111.1899 114.1377 106.2848 110.1831 112.1323 109.6734 111.4046 107.358 108.394 107.6978 112.3125 112.5156 109.1706 108.5822 106.5179 107.4572 110.092 111.1002 111.5109 107.9433 108.0139 108.0509 125.0702 114.9779 119.9517 109.8969 122.8988 127.1958 119.2597 121.9076 118.8245 120.0461 118.9797 120.9694 114.5941 121.8689 123.536 117.5705 121.1813 121.248 121.9039 118.3003 119.7773 121.2662 118.8946 119.8266 120.8931 120.9576 118.1493 120.9308 119.6248 119.4339 120.9137 119.6575 119.4162 120.2967 119.6168 120.0843 120.3122 119.622 120.0635 119.397 120.2946 120.3084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47.755 -84.8365 164.123 71.6234 -165.0402 -45.4515 -1.1824 178.6674 179.3682 0.6777 -131.182 110.5997 -11.0544 47.2281 -70.9902 167.3557 -0.6069 178.4018 -179.1629 -0.1542 -0.546 179.8006 0.2518 -178.7033 0.2003 179.8472 -178.401 -49.1508 66.3347 -55.8303 73.4199 -171.0946 63.6623 -167.0875 -51.602 71.8566 -168.9703 -49.8328 -52.7257 66.4474 -174.4151 -171.4009 -52.2278 66.9097 59.1699 -63.718 177.0774 -177.9251 59.187 -60.0176 -59.228 177.8841 58.6795 -179.4369 61.0408 -59.5619 61.8059 -57.7164 -178.3191 -57.3038 -176.8261 62.5713 -62.7278 57.5438 177.0228 166.7002 -73.0282 46.4508 49.3311 169.6027 -70.9183 179.3257 -1.7285 -0.5173 178.4286 -179.4237 -0.2149 0.4345 179.6433 0.2582 178.6903 -178.7204 -0.2883 -0.0838 178.6228 -179.2766 -0.57 0.0853 -178.3241 179.9448 1.5353 -0.1734 -178.8681 179.9672 1.2725 38.1267 -141.8153 -142.019 38.039 -179.7802 1.4069 0.1634 -178.6495 179.9193 1.2129 -0.0242 -178.7306 -0.1824 -179.6318 178.6327 -0.8167 -0.0969 -179.5522 178.6126 -0.8427 0.0584 -179.9469 179.5052 -0.5001 0.0799 -179.9148 179.5328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0533628538 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 2.822445 0.000000 2.850357 2.323399 0.000000 4.019108 3.426115 1.337075 0.000000 4.151717 4.105284 2.167975 2.235849 0.000000 2.471515 3.749188 3.295000 3.820867 5.023851 0.000000 1.405213 2.346427 2.508396 3.494331 4.379496 1.545955 0.000000 2.410729 1.400250 1.452011 2.430011 3.584372 2.618591 1.540138 0.000000 3.776932 4.154683 3.982137 4.229511 5.923182 1.530394 2.510830 3.079526 0.000000 3.101974 4.501401 3.172279 3.299493 4.389909 1.530393 2.574704 3.178102 2.493565 0.000000 2.861783 4.800065 4.622903 5.266319 6.166642 1.533344 2.485615 3.913263 2.480910 2.490367 0.000000 4.155769 1.359874 2.966030 3.753704 4.468671 4.916091 3.635414 2.392932 5.068339 5.559823 6.072897 0.000000 2.987909 2.924559 1.339952 2.189827 1.310111 4.168435 3.256475 2.520475 5.127555 3.898661 5.266557 3.517469 0.000000 5.050172 2.438902 3.102660 3.376952 4.452808 5.340345 4.337645 2.862571 5.261430 5.749511 6.688496 1.389484 3.831654 0.000000 4.938728 2.327178 4.206067 5.072726 5.447243 6.035281 4.636058 3.630318 6.220089 6.798012 7.022193 1.392668 4.484869 2.403884 0.000000 4.589657 4.263158 2.066070 1.306563 1.348533 4.781328 4.415945 3.461937 5.400525 4.012808 6.104619 4.517874 2.079806 4.155718 5.697192 0.000000 6.943739 4.164621 5.338329 5.680389 6.282112 7.586405 6.414442 5.074445 7.468404 8.126559 8.810071 2.808311 5.726492 2.430847 2.422404 6.209546 0.000000 6.381012 3.678104 4.397524 4.516664 5.426871 6.707558 5.706085 4.248068 6.522496 7.100939 8.051142 2.398764 4.973358 1.388039 2.758812 5.124295 1.391672 0.000000 6.291261 3.605772 5.228109 5.883258 6.262544 7.265580 5.931793 4.793872 7.308922 7.964184 8.324443 2.404628 5.488242 2.772582 1.381264 6.428651 1.397418 2.384424 0.000000 8.415641 5.640147 6.722766 6.939265 7.491129 9.020855 7.882080 6.525690 8.821634 9.528880 10.261520 4.284246 7.064847 3.782923 3.777448 7.380214 1.475994 2.498274 2.505301 0.000000 9.270045 6.473804 7.399631 7.414967 8.246138 9.551477 8.571197 7.181888 9.153305 10.023402 10.852533 5.133853 7.903745 4.361229 4.859195 7.925631 2.496977 3.004756 3.696757 1.396513 0.000000 9.147815 6.463250 7.607160 7.922530 8.151104 10.032493 8.784623 7.479677 9.962432 10.543954 11.211411 5.150879 7.746536 4.875329 4.370586 8.221528 2.500510 3.693893 3.017289 1.396323 2.397138 0.000000 10.636381 7.839570 8.740127 8.708934 9.465512 10.933941 9.956294 8.564082 10.508265 11.387009 12.236297 6.492125 9.192873 5.732461 6.121298 9.148980 3.773452 4.361294 4.867677 2.420982 1.386578 2.769726 0.000000 10.530316 7.830954 8.917602 9.146433 9.384694 11.356840 10.140787 8.815750 11.220180 11.848598 12.555728 6.505720 9.059406 6.133291 5.740684 9.408390 3.775809 4.862510 4.373387 2.420727 2.769178 1.386865 2.397391 0.000000 11.214685 8.443146 9.429195 9.503511 9.988545 11.772447 10.675424 9.303012 11.473240 12.239170 13.032419 7.087605 9.718480 6.500306 6.498721 9.833122 4.279437 5.138467 5.147496 2.803446 2.406372 2.406853 1.388217 1.388217 0.000000 2.007784 2.394553 3.371726 4.376889 5.324421 2.126056 1.096037 2.098599 2.643076 3.475557 2.676760 3.628800 4.127416 4.490476 4.425195 5.373231 6.333565 5.779478 5.726703 7.782088 8.470048 8.673860 9.843949 10.019584 10.553478 0.000000 3.348507 2.068172 2.047716 2.458219 4.176070 2.752946 2.175704 1.092421 2.648464 3.304976 4.177673 2.630121 3.330214 2.668179 3.954236 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4.285009 5.441459 3.598388 1.077770 4.229425 4.311282 3.162517 5.868917 5.335820 5.398083 7.222627 8.215897 7.755503 9.494112 9.099418 9.896146 4.112937 3.853070 5.233890 6.335634 5.814683 3.975464 3.958578 5.351981 6.300055 5.933214 5.201730 2.528806 0.000000 4.999211 2.767616 2.657952 2.616270 4.078626 4.930105 4.146671 2.632295 4.638165 5.354945 6.331100 2.169741 3.596118 1.080987 3.409238 3.522379 3.407806 2.137422 3.868654 4.649913 5.044551 5.797214 6.391142 7.001054 7.262102 4.458466 2.208952 3.904250 5.606959 4.635340 5.930556 4.698215 6.175874 7.042690 6.450989 6.815724 5.256293 4.220537 0.000000 4.646763 2.523392 4.642899 5.733439 5.916645 6.142237 4.624823 3.938776 6.557449 7.019079 6.855361 2.143379 4.796780 3.392420 1.083972 6.351183 3.419860 3.857983 2.156057 4.673218 5.817220 5.078776 7.028278 6.429925 7.297499 4.314872 4.428360 6.520592 7.633637 6.173778 7.101674 6.910406 8.044634 7.911702 6.609507 6.879097 5.353998 4.342338 4.300426 0.000000 5.730636 5.351522 3.135568 2.100604 2.155623 5.525755 5.418978 4.488261 5.709191 4.715108 6.977889 5.515014 3.146888 4.950596 6.711434 1.079399 6.944126 5.777698 7.331176 7.998066 8.434512 8.842011 9.586132 9.948060 10.292996 6.377732 4.580374 4.881456 6.287017 6.454606 4.982072 3.654910 5.291600 7.358107 7.691012 7.209499 5.240531 4.175656 4.155598 7.327398 0.000000 7.186362 4.588484 4.919285 4.786063 5.805000 7.322504 6.437684 4.933491 6.916701 7.780521 8.668827 3.380188 5.532820 2.134283 3.857852 5.338840 2.154488 1.084090 3.388599 2.726838 2.793857 3.982778 4.053831 4.949498 4.985156 6.574897 4.534142 6.159846 7.847075 6.747154 8.328875 7.079722 8.585352 9.403113 8.667352 9.149725 7.503078 6.019578 2.430135 4.941654 5.713933 0.000000 6.981824 4.475959 6.247778 7.017758 7.242705 8.217848 6.787434 5.766218 8.351030 9.037788 9.090655 3.387535 6.408977 3.872079 2.134163 7.535051 2.160207 3.388091 1.084106 2.734725 3.992721 2.800611 4.961632 4.063486 4.997160 6.509415 5.963425 8.097834 9.426969 7.906610 9.232917 8.734970 10.043944 10.101429 8.816555 9.231579 7.607779 6.139263 4.952667 2.469371 8.330821 4.295757 0.000000 9.029816 6.273671 7.106523 7.058865 8.137944 9.133993 8.218339 6.832527 8.562916 9.814324 10.341974 4.973477 7.763065 4.049914 4.945228 7.695395 2.722982 2.789802 3.983077 2.157273 1.084388 3.395610 2.145254 3.867155 3.396323 8.103382 6.339949 7.901176 9.453233 8.154719 10.415391 9.209284 10.583081 11.086505 10.138767 10.885872 9.494397 8.124558 4.539753 5.931328 8.052794 2.365915 4.464757 0.000000 8.736364 6.221199 7.440941 7.949931 7.904671 9.954828 8.580956 7.347277 10.045786 10.543954 11.005829 4.982418 7.414843 4.956345 4.050013 8.185993 2.724659 3.978299 2.793517 2.157455 3.395855 1.084376 3.867520 2.145178 3.396404 8.499237 7.500016 9.597452 11.115676 9.730657 10.728276 10.048526 11.554950 11.982007 10.861397 11.144682 9.197499 7.260307 5.920749 4.576877 8.773891 4.456177 2.367855 4.298132 0.000000 11.398039 8.619910 9.437421 9.338101 10.228614 11.592923 10.651071 9.252620 11.010153 12.238229 12.799381 7.273564 9.969210 6.411337 7.015059 9.827271 4.659775 5.061411 5.812673 3.412078 2.147591 3.868165 1.084850 3.394904 2.154292 10.522856 8.794017 10.324312 11.878096 10.589753 12.819043 11.590746 13.006415 13.547557 12.575757 13.327797 11.853530 10.293403 6.913273 7.918816 10.069425 4.562390 5.941534 2.462351 4.952362 0.000000 11.167720 8.581378 9.698313 10.037639 10.056942 12.250476 10.933006 9.640670 12.198524 12.834809 13.339562 7.279539 9.709583 7.022137 6.411956 10.228658 4.660533 5.805403 5.067631 3.411893 3.867769 2.147757 3.394757 1.084835 2.154038 10.827098 9.664792 11.675090 13.238918 11.842751 13.079240 12.274297 13.812750 14.288141 13.160721 13.538559 11.620228 9.633584 7.894066 6.956698 10.669765 5.928893 4.571026 4.951982 2.462272 4.295251 0.000000 12.327462 9.580380 10.547293 10.633397 11.068654 12.969204 11.826867 10.446272 12.625948 13.583287 14.136343 8.204648 10.807849 7.604195 7.601560 10.940852 5.388035 6.227593 6.235405 3.903541 3.402084 3.402419 2.156251 2.156375 1.084525 11.701373 10.213082 11.998378 13.584017 12.224356 14.006120 12.952697 14.461026 14.990308 13.922785 14.510884 12.784383 10.944046 8.303064 8.341128 11.239315 5.981957 5.994719 4.291350 4.291432 2.486120 2.485971 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5373213 0.0899452 0.0865720 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 703 703 703 703 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 2115.2333956090 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 -0.0527568296 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 2124.5560101463 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 -0.0536487236 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 2120.9687444793 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 -0.0532293120 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 2120.8003789672 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 -0.0533480970 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 2121.8128677477 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 -0.0533086007 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 2121.7099810659 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 -0.0532855864 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 2122.2868241521 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 -0.0533339232 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 2122.5892851760 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 -0.0533298125 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 2121.4068217131 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 -0.0532564465 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 2121.6499212963 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 -0.0533131104 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 2121.4171790197 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 -0.0533154176 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 2121.4093268580 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 -0.0532764322 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 2121.7378854273 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 -0.0533375664 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 2121.0588326037 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 -0.0532865715 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 2121.2512211707 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 -0.0532810280 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 2120.9272355370 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 -0.0532841162 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 2121.2179612092 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 -0.0533056070 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 2121.2367979282 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 -0.0532916144 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 2121.3154231138 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 -0.0533248464 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 2121.2264500700 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 -0.0533337142 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 2121.3652762688 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 -0.0533388006 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 2121.5151046858 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 -0.0533429467 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 2121.5813233543 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 -0.0533455323 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 2121.6363074163 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 -0.0533457086 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= 1.80D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.21D-07 NBFU= 684 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.40058181883 -1090.66964378645 -0.269061967624 -1090.99391164229 -0.324267855839 -1091.02288438111 -0.028972738820 -1091.03403978397 -0.011155402861 -1091.03456121952 -0.000521435548 -1091.03461970872 -0.000058489198 -1091.03462341552 -0.000003706803 -1091.03462363753 -0.000000222007 -1091.03462367563 -0.000000038102 -1091.03462367744 -0.000000001810 -1091.03462367783 -0.000000000387 -1091.03462367791 -0.000000000085 -1091.03462367777 0.000000000145 -1091.03462368 14 1.086958897363e+03 -6.810536396804e+03 2.496724657413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -6.93620024e-01 -9.73541166e-01 8.35470233e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 -0.003101135 -0.001013093 -0.012348527 -0.004846497 -0.008593502 -0.007426519 -0.000718458 -0.009925921 -0.002691148 0.001218394 0.002477324 0.018624192 -0.000105873 0.012459414 -0.009981493 -0.001624109 0.000323045 0.001769390 0.002816352 -0.005181686 0.009512590 -0.004221835 -0.001643949 0.008443275 0.002029812 -0.001424973 0.005338225 -0.001851076 0.005738609 0.000122560 -0.004088931 -0.002931391 -0.001080421 0.007683681 0.000857420 0.000894765 -0.000375103 -0.009766384 -0.013867016 -0.002595844 0.003743593 0.004155980 -0.000936842 -0.003196437 -0.003602736 -0.000363541 0.016362507 0.005350911 0.002638328 0.000315853 0.000256335 0.000517178 0.003385803 0.003791560 0.002113700 -0.003277869 -0.003538163 -0.002960898 -0.000281935 -0.000429720 -0.001694189 0.000190828 0.005123582 -0.000386565 -0.000462359 -0.005414713 0.001622156 0.000677929 0.004494527 0.002795380 -0.000176252 -0.003945078 0.005393748 0.000557968 0.000716966 0.000779322 0.001190688 -0.001367187 -0.000007469 -0.000049791 -0.001791890 0.000953220 0.001360352 -0.000383773 -0.001859555 0.000226205 0.000589247 0.000507187 -0.001663407 -0.000687126 0.000151719 -0.000394212 -0.002176220 0.001392946 -0.000112756 0.000001859 -0.001533462 -0.000813606 0.001252500 -0.001148711 0.000482935 0.001915989 0.001590511 -0.001883360 -0.000271453 0.000539940 0.001118767 -0.002012711 -0.000931798 0.002519807 -0.000938915 -0.000216596 -0.001457529 0.001558686 -0.001109130 -0.000596072 -0.000760698 -0.001684546 -0.000221984 -0.000168087 0.000071987 0.000638009 0.000417097 0.000734408 0.000566899 0.000653740 0.000818695 -0.000358798 -0.000282609 -0.000860644 -0.000094451 0.000450572 -0.000638204 -0.000110081 -0.000712786 0.000741958 0.000175460 0.001547719 0.001087081 0.000057314 -0.001305763 0.001663309 0.000205069 0.000202484 0.018624192 0.004032056 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03836839860 -1091.03838839279 -0.000019994191 -1091.03838832388 0.000000068905 -1091.03838873062 -0.000000406736 -1091.03838873790 -0.000000007281 -1091.03838874229 -0.000000004393 -1091.03838874274 -0.000000000447 -1091.03838874274 -0.000000000002 -1091.03838874273 0.000000000010 -1091.03838874 9 1.086277879874e+03 -6.781516661965e+03 2.482620639054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148873.700S Thu Jul 8 14:54:06 2021 -5.26871523e-01 -7.45396749e-01 9.01170695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0383887 6.492E-9 1.386E-5 12.0571027,-11.6552798,-0.4018229,2.2256719,-5.4766476,3.3296712 C01 [X(C20H23N3O2)] -0.5197544 -0.6613734 0.9683796 -0.000006100 -0.000006928 0.000009868 0.000010569 -0.000031993 -0.000007002 0.000045260 0.000024487 0.000025132 -0.000036626 -0.000050625 0.000025174 0.000002821 0.000010946 0.000014091 0.000009695 0.000000190 0.000029519 0.000002020 0.000006464 -0.000042011 -0.000006475 0.000004458 0.000025002 0.000010943 -0.000006045 0.000013536 -0.000020168 0.000004319 -0.000008247 -0.000021173 -0.000018687 -0.000008496 0.000009861 0.000011469 -0.000010140 -0.000041633 0.000006931 -0.000024345 0.000034554 0.000008250 0.000015030 -0.000000436 0.000007521 -0.000009846 0.000021656 0.000047766 0.000003911 0.000011056 -0.000004308 -0.000006705 -0.000023281 -0.000004451 -0.000002752 -0.000006548 0.000010872 -0.000004204 -0.000016591 -0.000001500 -0.000003755 0.000014104 -0.000001836 -0.000003032 0.000006225 0.000001654 -0.000002802 -0.000007750 -0.000008037 -0.000010690 -0.000006330 0.000002271 0.000002174 -0.000000243 -0.000003671 -0.000005422 -0.000000206 0.000009617 -0.000008290 -0.000002199 -0.000009982 -0.000014623 -0.000006256 -0.000006183 -0.000005484 -0.000001409 -0.000009595 -0.000003119 -0.000002672 -0.000005380 -0.000011003 0.000001911 -0.000001862 0.000021026 0.000008716 -0.000007345 0.000007928 0.000006210 -0.000008962 0.000000708 0.000002411 0.000001847 -0.000003880 0.000002945 0.000008904 -0.000005239 0.000007336 0.000009732 -0.000004450 -0.000001260 0.000028284 0.000011469 0.000004321 0.000001565 0.000013769 -0.000000981 -0.000008155 -0.000001299 -0.000005075 0.000008299 -0.000004926 0.000001328 -0.000005820 0.000015696 0.000001833 -0.000008594 0.000001098 -0.000002458 0.000003839 -0.000004712 0.000002449 -0.000009493 -0.000003870 0.000001740 0.000009325 -0.000001513 0.000000406 -0.000010453 -0.000004532 -0.000002511 0.000004431 -0.000004164 -0.000001992 -0.000003536 -0.000004578 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-CIBELES17 PAULAPLA Optimization bitertanol_RR CONF21 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_RR CONF21 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF21/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 1.4268 0.9655 1.416 1.3804 1.3612 1.4646 1.3486 1.3201 1.3247 1.3626 1.557 1.5391 1.5399 1.5416 1.5447 1.0933 1.0893 1.093 1.0937 1.0951 1.095 1.0905 1.0939 1.0938 1.0948 1.0927 1.3948 1.397 1.0778 1.395 1.081 1.3876 1.084 1.0794 1.3998 1.4055 1.4845 1.0841 1.0841 1.4044 1.4042 1.3933 1.0844 1.3934 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.356 120.0746 121.202 109.6534 129.129 102.7061 103.1449 110.0341 112.8842 106.8566 109.4351 108.7775 108.7422 112.9399 110.1393 105.1721 116.804 107.0224 103.6043 109.3775 105.7457 111.1899 114.1377 106.2848 110.1831 112.1323 109.6734 111.4046 107.358 108.394 107.6978 112.3125 112.5156 109.1706 108.5822 106.5179 107.4572 110.092 111.1002 111.5109 107.9433 108.0139 108.0509 125.0702 114.9779 119.9517 109.8969 122.8988 127.1958 119.2597 121.9076 118.8245 120.0461 118.9797 120.9694 114.5941 121.8689 123.536 117.5705 121.1813 121.248 121.9039 118.3003 119.7773 121.2662 118.8946 119.8266 120.8931 120.9576 118.1493 120.9308 119.6248 119.4339 120.9137 119.6575 119.4162 120.2967 119.6168 120.0843 120.3122 119.622 120.0635 119.397 120.2946 120.3084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47.755 -84.8365 164.123 71.6234 -165.0402 -45.4515 -1.1824 178.6674 179.3682 0.6777 -131.182 110.5997 -11.0544 47.2281 -70.9902 167.3557 -0.6069 178.4018 -179.1629 -0.1542 -0.546 179.8006 0.2518 -178.7033 0.2003 179.8472 -178.401 -49.1508 66.3347 -55.8303 73.4199 -171.0946 63.6623 -167.0875 -51.602 71.8566 -168.9703 -49.8328 -52.7257 66.4474 -174.4151 -171.4009 -52.2278 66.9097 59.1699 -63.718 177.0774 -177.9251 59.187 -60.0176 -59.228 177.8841 58.6795 -179.4369 61.0408 -59.5619 61.8059 -57.7164 -178.3191 -57.3038 -176.8261 62.5713 -62.7278 57.5438 177.0228 166.7002 -73.0282 46.4508 49.3311 169.6027 -70.9183 179.3257 -1.7285 -0.5173 178.4286 -179.4237 -0.2149 0.4345 179.6433 0.2582 178.6903 -178.7204 -0.2883 -0.0838 178.6228 -179.2766 -0.57 0.0853 -178.3241 179.9448 1.5353 -0.1734 -178.8681 179.9672 1.2725 38.1267 -141.8153 -142.019 38.039 -179.7802 1.4069 0.1634 -178.6495 179.9193 1.2129 -0.0242 -178.7306 -0.1824 -179.6318 178.6327 -0.8167 -0.0969 -179.5522 178.6126 -0.8427 0.0584 -179.9469 179.5052 -0.5001 0.0799 -179.9148 179.5328 -0.4619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00191 0.00327 0.00353 0.00415 0.00465 0.00654 0.00663 0.00836 0.01021 0.01165 0.01585 0.01660 0.01733 0.01744 0.01787 0.01811 0.02157 0.02203 0.02326 0.02355 0.02441 0.02457 0.02494 0.02614 0.02764 0.02825 0.02842 0.02904 0.03152 0.03725 0.04245 0.04293 0.04427 0.04517 0.04546 0.04553 0.04646 0.04703 0.04711 0.05127 0.05211 0.05688 0.05742 0.06774 0.06931 0.07292 0.07371 0.08273 0.10784 0.10801 0.11133 0.11521 0.11670 0.11834 0.11854 0.11900 0.12043 0.12119 0.12192 0.12423 0.12696 0.13013 0.13423 0.14067 0.14340 0.14441 0.14592 0.15422 0.16024 0.16983 0.17587 0.17898 0.18089 0.18451 0.18632 0.19287 0.19350 0.19393 0.19540 0.19592 0.20904 0.21356 0.22390 0.23441 0.24025 0.24831 0.25257 0.27152 0.27580 0.27689 0.28618 0.29146 0.30560 0.31165 0.31595 0.32767 0.32872 0.32951 0.32994 0.33101 0.33201 0.33335 0.33554 0.33964 0.34076 0.34141 0.34289 0.35296 0.35330 0.35490 0.35570 0.35626 0.35722 0.35877 0.35988 0.36030 0.36231 0.36487 0.36954 0.37449 0.37842 0.40352 0.40394 0.40844 0.41169 0.41592 0.43138 0.44744 0.45542 0.45821 0.45940 0.46433 0.49830 0.50155 0.50300 0.51918 0.55998 0.61871 Angle between quadratic step and forces= 72.39 degrees. 1 2 0.00042732 0.00000022 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 2.69635 1.82444 2.67593 2.60863 2.57236 2.76770 2.54843 2.49469 2.50327 2.57486 2.94236 2.90840 2.91001 2.91319 2.91903 2.06604 2.05843 2.06540 2.06678 2.06951 2.06928 2.06071 2.06726 2.06704 2.06886 2.06492 2.63575 2.64000 2.03669 2.63614 2.04277 2.62227 2.04841 2.03977 2.64516 2.65604 2.80529 2.04863 2.04866 2.65392 2.65359 2.63295 2.04920 2.63321 2.04917 2.63657 2.05007 2.63653 2.05004 2.04946 1.90862 2.09570 2.11537 1.91381 2.25373 1.79256 1.80022 1.92046 1.97020 1.86500 1.91000 1.89853 1.89791 1.97117 1.92229 1.83560 2.03861 1.86789 1.80824 1.90900 1.84561 1.94063 1.99208 1.85502 1.92306 1.95708 1.91416 1.94438 1.87375 1.89183 1.87968 1.96022 1.96377 1.90539 1.89512 1.85909 1.87548 1.92147 1.93906 1.94623 1.88397 1.88520 1.88584 2.18289 2.00674 2.09355 1.91806 2.14499 2.21998 2.08147 2.12769 2.07388 2.09520 2.07659 2.11131 2.00004 2.12701 2.15611 2.05199 2.11501 2.11618 2.12762 2.06473 2.09051 2.11649 2.07510 2.09137 2.10998 2.11111 2.06209 2.11064 2.08785 2.08451 2.11034 2.08842 2.08421 2.09957 2.08771 2.09587 2.09984 2.08780 2.09550 2.08387 2.09954 2.09978 0.83348 -1.48068 2.86449 1.25006 -2.88050 -0.79328 -0.02064 3.11834 3.13056 0.01183 -2.28956 1.93033 -0.19294 0.82429 -1.23901 2.92091 -0.01059 3.11370 -3.12698 -0.00269 -0.00953 3.13811 0.00439 -3.11896 0.00350 3.13893 -3.11369 -0.85784 1.15776 -0.97442 1.28142 -2.98616 1.11112 -2.91623 -0.90062 1.25413 -2.94909 -0.86975 -0.92024 1.15973 -3.04412 -2.99151 -0.91155 1.16779 1.03271 -1.11209 3.09058 -3.10538 1.03301 -1.04751 -1.03372 3.10466 1.02415 -3.13177 1.06536 -1.03955 1.07872 -1.00734 -3.11225 -1.00014 -3.08620 1.09207 -1.09481 1.00433 3.08963 2.90947 -1.27458 0.81072 0.86099 2.96013 -1.23776 3.12982 -0.03017 -0.00903 3.11417 -3.13153 -0.00375 0.00758 3.13537 0.00451 3.11873 -3.11926 -0.00503 -0.00146 3.11756 -3.12897 -0.00995 0.00149 -3.11234 3.14063 0.02680 -0.00303 -3.12184 3.14102 0.02221 0.66544 -2.47514 -2.47870 0.66391 -3.13776 0.02456 0.00285 -3.11802 3.14018 0.02117 -0.00042 -3.11944 -0.00318 -3.13517 3.11773 -0.01425 -0.00169 -3.13378 3.11738 -0.01471 0.00102 -3.14067 3.13296 -0.00873 0.00139 -3.14011 3.13344 -0.00806 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -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 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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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.63606 2.04276 2.62227 2.04841 2.03975 2.64518 2.65603 2.80525 2.04862 2.04866 2.65393 2.65359 2.63292 2.04919 2.63319 2.04916 2.63656 2.05007 2.63651 2.05004 2.04945 1.90856 2.09564 2.11538 1.91386 2.25369 1.79255 1.80024 1.92058 1.97011 1.86494 1.90999 1.89859 1.89789 1.97113 1.92244 1.83561 2.03852 1.86790 1.80822 1.90907 1.84567 1.94054 1.99202 1.85506 1.92303 1.95700 1.91412 1.94436 1.87379 1.89192 1.87970 1.96022 1.96369 1.90535 1.89517 1.85910 1.87554 1.92148 1.93899 1.94612 1.88402 1.88527 1.88591 2.18291 2.00672 2.09355 1.91803 2.14490 2.22010 2.08148 2.12764 2.07392 2.09519 2.07656 2.11135 2.00002 2.12701 2.15613 2.05198 2.11498 2.11622 2.12764 2.06474 2.09049 2.11650 2.07509 2.09137 2.11000 2.11113 2.06206 2.11066 2.08785 2.08449 2.11036 2.08843 2.08417 2.09959 2.08769 2.09587 2.09986 2.08778 2.09551 2.08385 2.09955 2.09979 0.83409 -1.48003 2.86509 1.24941 -2.88115 -0.79398 -0.02002 3.11878 3.13089 0.01148 -2.28990 1.92990 -0.19332 0.82476 -1.23862 2.92134 -0.01026 3.11370 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0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.678023e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.6363074163 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 -0.0533457086 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.799345 0.000000 2.932874 2.350839 0.000000 4.122660 3.486538 1.361235 0.000000 4.265143 4.159899 2.188456 2.257552 0.000000 2.488386 3.794466 3.275899 3.787123 4.972667 0.000000 1.426847 2.361855 2.526141 3.513663 4.412549 1.557028 0.000000 2.437139 1.416039 1.464601 2.462454 3.618101 2.641876 1.544683 0.000000 3.819364 4.214627 3.773445 3.902187 5.647088 1.539060 2.536716 3.019407 0.000000 3.000033 4.586563 3.246587 3.458762 4.327895 1.539912 2.580783 3.306590 2.513409 0.000000 2.955956 4.798695 4.680243 5.306813 6.272331 1.541594 2.488557 3.916141 2.504530 2.504670 0.000000 4.158116 1.380427 3.003802 3.831489 4.538147 4.985417 3.668062 2.422786 5.128278 5.716901 6.078946 0.000000 3.084014 2.956298 1.348571 2.215044 1.324673 4.134702 3.287460 2.540979 4.931908 3.834502 5.367348 3.557871 0.000000 5.077535 2.462433 3.128467 3.447449 4.501514 5.415715 4.372062 2.892773 5.257926 5.988462 6.699332 1.394781 3.851676 0.000000 4.914655 2.342211 4.252115 5.162000 5.537237 6.102305 4.665057 3.659272 6.331652 6.912901 7.015783 1.397027 4.539816 2.417189 0.000000 4.707885 4.332126 2.094329 1.320133 1.362555 4.730464 4.444066 3.501989 5.059856 4.067073 6.178258 4.607040 2.105292 4.232501 5.805122 0.000000 6.952871 4.193165 5.381673 5.772569 6.358841 7.675419 6.456482 5.114235 7.540488 8.346339 8.815230 2.816626 5.766427 2.443202 2.434247 6.316591 0.000000 6.408743 3.707144 4.431278 4.596695 5.485182 6.793880 5.747005 4.285116 6.539201 7.359677 8.062262 2.406945 5.000006 1.394984 2.774129 5.214193 1.399761 0.000000 6.278079 3.628877 5.277424 5.980597 6.354769 7.345833 5.968647 4.830570 7.421622 8.120708 8.321559 2.412161 5.541564 2.788214 1.387645 6.545020 1.405515 2.399160 0.000000 8.431963 5.677239 6.771117 7.036676 7.567826 9.123169 7.933791 6.574498 8.906462 9.773367 10.274309 4.301120 7.105618 3.803424 3.796564 7.490753 1.484497 2.512919 2.518711 0.000000 9.309315 6.525653 7.462377 7.523833 8.333744 9.679897 8.638210 7.246104 9.249538 10.340507 10.871603 5.163018 7.958005 4.397011 4.884918 8.046754 2.513346 3.033560 3.713680 1.404396 0.000000 9.151275 6.496777 7.649051 8.015128 8.218372 10.123909 8.833312 7.524755 10.050916 10.739279 11.229359 5.167508 7.777671 4.893177 4.394232 8.325315 2.513995 3.707448 3.038819 1.404218 2.409334 0.000000 10.678995 7.896494 8.805485 8.820247 9.551918 11.069827 10.029522 8.633654 10.613868 11.713086 12.262035 6.526478 9.246965 5.772431 6.152960 9.270819 3.795574 4.393512 4.890923 2.434161 1.393296 2.783355 0.000000 10.541664 7.872677 8.964949 9.243843 9.452722 11.460254 10.198106 8.869065 11.319116 12.067071 12.580234 6.530073 9.093167 6.159127 5.770797 9.514898 3.795970 4.883605 4.400007 2.433919 2.782971 1.393432 2.409187 0.000000 11.244620 8.495925 9.487914 9.610262 10.066516 11.896915 10.744490 9.367959 11.580422 12.519054 13.060857 7.120126 9.763655 6.536136 6.532705 9.948924 4.303510 5.167752 5.175197 2.819016 2.418523 2.418809 1.395214 1.395191 0.000000 2.011902 2.424490 3.387190 4.380771 5.372144 2.148563 1.093301 2.091846 2.784052 3.488014 2.599056 3.665631 4.177735 4.514048 4.469832 5.398687 6.375948 5.810703 5.774460 7.834415 8.525541 8.735617 9.907902 10.088989 10.624286 0.000000 3.375198 2.075271 2.055791 2.487188 4.206165 2.810154 2.175686 1.089272 2.587230 3.575938 4.151237 2.648395 3.345478 2.698449 3.970373 3.742304 5.026292 4.035307 4.969720 6.422731 6.896096 7.521587 8.281010 8.808886 9.150490 2.491254 0.000000 4.198023 4.111205 3.313738 3.125770 5.114450 2.197896 2.900672 2.824967 1.092961 2.724046 3.473546 4.816268 4.566467 4.678780 6.126182 4.328634 7.037411 5.910337 7.101542 8.352119 8.619520 9.537845 9.964579 10.769054 10.967623 3.325312 2.168953 0.000000 4.634351 5.302471 4.711858 4.683414 6.418780 2.167539 3.480595 4.087392 1.093691 2.798014 2.669501 6.216619 5.817534 6.288973 7.420272 5.759301 8.578877 7.540333 8.497570 9.918236 10.191699 11.092317 11.538435 12.341222 12.551186 3.707047 3.646920 1.761810 0.000000 4.076747 4.068951 4.226277 4.503611 6.283418 2.190496 2.714185 3.149645 1.095138 3.479019 2.816318 4.895668 5.430122 5.102336 5.979053 5.746759 7.203786 6.310707 7.031758 8.542511 8.853726 9.702565 10.207678 10.951865 11.186327 2.525608 2.601293 1.774621 1.767401 0.000000 2.717842 4.820269 3.515740 3.941906 4.224897 2.202446 2.855492 3.718129 3.487273 1.095015 2.766119 6.029535 3.725744 6.457939 7.115926 4.288842 8.721720 7.832565 8.375413 10.167310 10.853135 11.026708 12.223750 12.378662 12.935763 3.792568 4.247202 3.762422 3.789848 4.352058 0.000000 3.400736 4.425773 2.634899 2.522192 3.541974 2.201489 2.891652 3.076081 2.778906 1.090479 3.478714 5.376726 3.272621 5.438923 6.656349 3.074850 7.838775 6.760519 7.763567 9.217392 9.738724 10.198921 11.086323 11.493372 11.904185 3.892768 3.258291 2.540027 3.185290 3.769182 1.774607 0.000000 3.987602 5.598185 4.244574 4.238370 5.210382 2.162040 3.515554 4.283207 2.736673 1.093945 2.713687 6.700691 4.860078 6.886795 7.922942 4.812799 9.281409 8.237852 9.111899 10.688514 11.174541 11.705451 12.539635 13.015467 13.405449 4.289590 4.383227 3.017609 2.573010 3.767743 1.754117 1.761135 0.000000 3.951232 5.779826 5.411290 5.833551 6.888439 2.175206 3.456674 4.773402 2.754192 2.716951 1.093830 7.019151 6.125386 7.518748 8.021549 6.673325 9.713122 8.877462 9.300286 11.156577 11.678196 12.162734 13.064248 13.499097 13.921278 3.625763 4.873874 3.721634 2.463707 3.203563 3.061792 3.725985 2.466127 0.000000 3.336458 4.787591 5.154293 5.859139 6.948498 2.188665 2.736547 4.120720 2.736253 3.471522 1.094795 6.011419 5.929238 6.707122 6.827642 6.847514 8.666482 8.012516 8.109731 10.100593 10.674305 11.061640 12.051330 12.395383 12.855905 2.383401 4.259726 3.784063 2.960956 2.603067 3.793286 4.345038 3.711908 1.769998 0.000000 2.624776 4.980435 4.878893 5.660069 6.234685 2.192232 2.729324 4.247323 3.472814 2.780910 1.092711 6.336359 5.304257 7.100001 7.166128 6.365213 9.136734 8.472814 8.523862 10.615938 11.329801 11.468575 12.720538 12.844262 13.428231 2.917969 4.722943 4.343438 3.701362 3.807074 2.594184 3.799037 3.101901 1.769106 1.770301 0.000000 0.965453 3.405457 2.841072 3.893178 3.768157 2.582536 1.970059 2.808465 4.011135 2.553149 3.147587 4.694250 2.769946 5.463383 5.541952 4.273370 7.443442 6.804754 6.863825 8.909534 9.778044 9.620093 11.141106 11.003123 11.705958 2.815154 3.733565 4.294738 4.722807 4.498400 2.017738 2.908185 3.546190 3.981487 3.793264 2.723865 0.000000 2.745871 2.885980 2.135213 3.240702 2.154656 4.427885 3.349435 2.867571 5.420961 4.285009 5.441459 3.598388 1.077770 4.229425 4.311282 3.162517 5.868917 5.335820 5.398083 7.222627 8.215897 7.755503 9.494112 9.099418 9.896146 4.112937 3.853070 5.233890 6.335634 5.814683 3.975464 3.958578 5.351981 6.300055 5.933214 5.201730 2.528806 0.000000 4.999211 2.767616 2.657952 2.616270 4.078626 4.930105 4.146671 2.632295 4.638165 5.354945 6.331100 2.169741 3.596118 1.080987 3.409238 3.522379 3.407806 2.137422 3.868654 4.649913 5.044551 5.797214 6.391142 7.001054 7.262102 4.458466 2.208952 3.904250 5.606959 4.635340 5.930556 4.698215 6.175874 7.042690 6.450989 6.815724 5.256293 4.220537 0.000000 4.646763 2.523392 4.642899 5.733439 5.916645 6.142237 4.624823 3.938776 6.557449 7.019079 6.855361 2.143379 4.796780 3.392420 1.083972 6.351183 3.419860 3.857983 2.156057 4.673218 5.817220 5.078776 7.028278 6.429925 7.297499 4.314872 4.428360 6.520592 7.633637 6.173778 7.101674 6.910406 8.044634 7.911702 6.609507 6.879097 5.353998 4.342338 4.300426 0.000000 5.730636 5.351522 3.135568 2.100604 2.155623 5.525755 5.418978 4.488261 5.709191 4.715108 6.977889 5.515014 3.146888 4.950596 6.711434 1.079399 6.944126 5.777698 7.331176 7.998066 8.434512 8.842011 9.586132 9.948060 10.292996 6.377732 4.580374 4.881456 6.287017 6.454606 4.982072 3.654910 5.291600 7.358107 7.691012 7.209499 5.240531 4.175656 4.155598 7.327398 0.000000 7.186362 4.588484 4.919285 4.786063 5.805000 7.322504 6.437684 4.933491 6.916701 7.780521 8.668827 3.380188 5.532820 2.134283 3.857852 5.338840 2.154488 1.084090 3.388599 2.726838 2.793857 3.982778 4.053831 4.949498 4.985156 6.574897 4.534142 6.159846 7.847075 6.747154 8.328875 7.079722 8.585352 9.403113 8.667352 9.149725 7.503078 6.019578 2.430135 4.941654 5.713933 0.000000 6.981824 4.475959 6.247778 7.017758 7.242705 8.217848 6.787434 5.766218 8.351030 9.037788 9.090655 3.387535 6.408977 3.872079 2.134163 7.535051 2.160207 3.388091 1.084106 2.734725 3.992721 2.800611 4.961632 4.063486 4.997160 6.509415 5.963425 8.097834 9.426969 7.906610 9.232917 8.734970 10.043944 10.101429 8.816555 9.231579 7.607779 6.139263 4.952667 2.469371 8.330821 4.295757 0.000000 9.029816 6.273671 7.106523 7.058865 8.137944 9.133993 8.218339 6.832527 8.562916 9.814324 10.341974 4.973477 7.763065 4.049914 4.945228 7.695395 2.722982 2.789802 3.983077 2.157273 1.084388 3.395610 2.145254 3.867155 3.396323 8.103382 6.339949 7.901176 9.453233 8.154719 10.415391 9.209284 10.583081 11.086505 10.138767 10.885872 9.494397 8.124558 4.539753 5.931328 8.052794 2.365915 4.464757 0.000000 8.736364 6.221199 7.440941 7.949931 7.904671 9.954828 8.580956 7.347277 10.045786 10.543954 11.005829 4.982418 7.414843 4.956345 4.050013 8.185993 2.724659 3.978299 2.793517 2.157455 3.395855 1.084376 3.867520 2.145178 3.396404 8.499237 7.500016 9.597452 11.115676 9.730657 10.728276 10.048526 11.554950 11.982007 10.861397 11.144682 9.197499 7.260307 5.920749 4.576877 8.773891 4.456177 2.367855 4.298132 0.000000 11.398039 8.619910 9.437421 9.338101 10.228614 11.592923 10.651071 9.252620 11.010153 12.238229 12.799381 7.273564 9.969210 6.411337 7.015059 9.827271 4.659775 5.061411 5.812673 3.412078 2.147591 3.868165 1.084850 3.394904 2.154292 10.522856 8.794017 10.324312 11.878096 10.589753 12.819043 11.590746 13.006415 13.547557 12.575757 13.327797 11.853530 10.293403 6.913273 7.918816 10.069425 4.562390 5.941534 2.462351 4.952362 0.000000 11.167720 8.581378 9.698313 10.037639 10.056942 12.250476 10.933006 9.640670 12.198524 12.834809 13.339562 7.279539 9.709583 7.022137 6.411956 10.228658 4.660533 5.805403 5.067631 3.411893 3.867769 2.147757 3.394757 1.084835 2.154038 10.827098 9.664792 11.675090 13.238918 11.842751 13.079240 12.274297 13.812750 14.288141 13.160721 13.538559 11.620228 9.633584 7.894066 6.956698 10.669765 5.928893 4.571026 4.951982 2.462272 4.295251 0.000000 12.327462 9.580380 10.547293 10.633397 11.068654 12.969204 11.826867 10.446272 12.625948 13.583287 14.136343 8.204648 10.807849 7.604195 7.601560 10.940852 5.388035 6.227593 6.235405 3.903541 3.402084 3.402419 2.156251 2.156375 1.084525 11.701373 10.213082 11.998378 13.584017 12.224356 14.006120 12.952697 14.461026 14.990308 13.922785 14.510884 12.784383 10.944046 8.303064 8.341128 11.239315 5.981957 5.994719 4.291350 4.291432 2.486120 2.485971 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5373213 0.0899452 0.0865720 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= 1.80D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.21D-07 NBFU= 684 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03838874272 -1091.03838874 1 1.086277877769e+03 -6.781516662629e+03 2.482620641824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. 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. 14956 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.35D-14 1.00D-09 XBig12= 3.53D+02 1.23D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.35D-14 1.00D-09 XBig12= 5.43D+01 1.17D+00. 144 vectors produced by pass 2 Test12= 5.35D-14 1.00D-09 XBig12= 4.33D-01 8.03D-02. 144 vectors produced by pass 3 Test12= 5.35D-14 1.00D-09 XBig12= 1.69D-03 3.72D-03. 144 vectors produced by pass 4 Test12= 5.35D-14 1.00D-09 XBig12= 3.32D-06 1.65D-04. 121 vectors produced by pass 5 Test12= 5.35D-14 1.00D-09 XBig12= 5.38D-09 7.56D-06. 42 vectors produced by pass 6 Test12= 5.35D-14 1.00D-09 XBig12= 8.43D-12 1.89D-07. 3 vectors produced by pass 7 Test12= 5.35D-14 1.00D-09 XBig12= 1.20D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 886 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.878 10.236 293.575 6.953 21.464 347.210 457.257 10.834 328.595 7.445 27.965 410.460 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81155.500S Thu Jul 8 16:18:43 2021 -5.26870915e-01 -7.45397067e-01 9.01170376e-01 4.50878157e+02 1.02361431e+01 2.93575416e+02 6.95281053e+00 2.14644230e+01 3.47210258e+02 -0.0010 -0.0006 0.0006 2.8121 6.0591 13.2878 23.3027 35.2149 46.1297 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 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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 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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_RR/octanol/CONF21/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bitertanol_RR CONF21 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 2121.6363074163 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 -0.0533457086 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.799345 0.000000 2.932874 2.350839 0.000000 4.122660 3.486538 1.361235 0.000000 4.265143 4.159899 2.188456 2.257552 0.000000 2.488386 3.794466 3.275899 3.787123 4.972667 0.000000 1.426847 2.361855 2.526141 3.513663 4.412549 1.557028 0.000000 2.437139 1.416039 1.464601 2.462454 3.618101 2.641876 1.544683 0.000000 3.819364 4.214627 3.773445 3.902187 5.647088 1.539060 2.536716 3.019407 0.000000 3.000033 4.586563 3.246587 3.458762 4.327895 1.539912 2.580783 3.306590 2.513409 0.000000 2.955956 4.798695 4.680243 5.306813 6.272331 1.541594 2.488557 3.916141 2.504530 2.504670 0.000000 4.158116 1.380427 3.003802 3.831489 4.538147 4.985417 3.668062 2.422786 5.128278 5.716901 6.078946 0.000000 3.084014 2.956298 1.348571 2.215044 1.324673 4.134702 3.287460 2.540979 4.931908 3.834502 5.367348 3.557871 0.000000 5.077535 2.462433 3.128467 3.447449 4.501514 5.415715 4.372062 2.892773 5.257926 5.988462 6.699332 1.394781 3.851676 0.000000 4.914655 2.342211 4.252115 5.162000 5.537237 6.102305 4.665057 3.659272 6.331652 6.912901 7.015783 1.397027 4.539816 2.417189 0.000000 4.707885 4.332126 2.094329 1.320133 1.362555 4.730464 4.444066 3.501989 5.059856 4.067073 6.178258 4.607040 2.105292 4.232501 5.805122 0.000000 6.952871 4.193165 5.381673 5.772569 6.358841 7.675419 6.456482 5.114235 7.540488 8.346339 8.815230 2.816626 5.766427 2.443202 2.434247 6.316591 0.000000 6.408743 3.707144 4.431278 4.596695 5.485182 6.793880 5.747005 4.285116 6.539201 7.359677 8.062262 2.406945 5.000006 1.394984 2.774129 5.214193 1.399761 0.000000 6.278079 3.628877 5.277424 5.980597 6.354769 7.345833 5.968647 4.830570 7.421622 8.120708 8.321559 2.412161 5.541564 2.788214 1.387645 6.545020 1.405515 2.399160 0.000000 8.431963 5.677239 6.771117 7.036676 7.567826 9.123169 7.933791 6.574498 8.906462 9.773367 10.274309 4.301120 7.105618 3.803424 3.796564 7.490753 1.484497 2.512919 2.518711 0.000000 9.309315 6.525653 7.462377 7.523833 8.333744 9.679897 8.638210 7.246104 9.249538 10.340507 10.871603 5.163018 7.958005 4.397011 4.884918 8.046754 2.513346 3.033560 3.713680 1.404396 0.000000 9.151275 6.496777 7.649051 8.015128 8.218372 10.123909 8.833312 7.524755 10.050916 10.739279 11.229359 5.167508 7.777671 4.893177 4.394232 8.325315 2.513995 3.707448 3.038819 1.404218 2.409334 0.000000 10.678995 7.896494 8.805485 8.820247 9.551918 11.069827 10.029522 8.633654 10.613868 11.713086 12.262035 6.526478 9.246965 5.772431 6.152960 9.270819 3.795574 4.393512 4.890923 2.434161 1.393296 2.783355 0.000000 10.541664 7.872677 8.964949 9.243843 9.452722 11.460254 10.198106 8.869065 11.319116 12.067071 12.580234 6.530073 9.093167 6.159127 5.770797 9.514898 3.795970 4.883605 4.400007 2.433919 2.782971 1.393432 2.409187 0.000000 11.244620 8.495925 9.487914 9.610262 10.066516 11.896915 10.744490 9.367959 11.580422 12.519054 13.060857 7.120126 9.763655 6.536136 6.532705 9.948924 4.303510 5.167752 5.175197 2.819016 2.418523 2.418809 1.395214 1.395191 0.000000 2.011902 2.424490 3.387190 4.380771 5.372144 2.148563 1.093301 2.091846 2.784052 3.488014 2.599056 3.665631 4.177735 4.514048 4.469832 5.398687 6.375948 5.810703 5.774460 7.834415 8.525541 8.735617 9.907902 10.088989 10.624286 0.000000 3.375198 2.075271 2.055791 2.487188 4.206165 2.810154 2.175686 1.089272 2.587230 3.575938 4.151237 2.648395 3.345478 2.698449 3.970373 3.742304 5.026292 4.035307 4.969720 6.422731 6.896096 7.521587 8.281010 8.808886 9.150490 2.491254 0.000000 4.198023 4.111205 3.313738 3.125770 5.114450 2.197896 2.900672 2.824967 1.092961 2.724046 3.473546 4.816268 4.566467 4.678780 6.126182 4.328634 7.037411 5.910337 7.101542 8.352119 8.619520 9.537845 9.964579 10.769054 10.967623 3.325312 2.168953 0.000000 4.634351 5.302471 4.711858 4.683414 6.418780 2.167539 3.480595 4.087392 1.093691 2.798014 2.669501 6.216619 5.817534 6.288973 7.420272 5.759301 8.578877 7.540333 8.497570 9.918236 10.191699 11.092317 11.538435 12.341222 12.551186 3.707047 3.646920 1.761810 0.000000 4.076747 4.068951 4.226277 4.503611 6.283418 2.190496 2.714185 3.149645 1.095138 3.479019 2.816318 4.895668 5.430122 5.102336 5.979053 5.746759 7.203786 6.310707 7.031758 8.542511 8.853726 9.702565 10.207678 10.951865 11.186327 2.525608 2.601293 1.774621 1.767401 0.000000 2.717842 4.820269 3.515740 3.941906 4.224897 2.202446 2.855492 3.718129 3.487273 1.095015 2.766119 6.029535 3.725744 6.457939 7.115926 4.288842 8.721720 7.832565 8.375413 10.167310 10.853135 11.026708 12.223750 12.378662 12.935763 3.792568 4.247202 3.762422 3.789848 4.352058 0.000000 3.400736 4.425773 2.634899 2.522192 3.541974 2.201489 2.891652 3.076081 2.778906 1.090479 3.478714 5.376726 3.272621 5.438923 6.656349 3.074850 7.838775 6.760519 7.763567 9.217392 9.738724 10.198921 11.086323 11.493372 11.904185 3.892768 3.258291 2.540027 3.185290 3.769182 1.774607 0.000000 3.987602 5.598185 4.244574 4.238370 5.210382 2.162040 3.515554 4.283207 2.736673 1.093945 2.713687 6.700691 4.860078 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11.329801 11.468575 12.720538 12.844262 13.428231 2.917969 4.722943 4.343438 3.701362 3.807074 2.594184 3.799037 3.101901 1.769106 1.770301 0.000000 0.965453 3.405457 2.841072 3.893178 3.768157 2.582536 1.970059 2.808465 4.011135 2.553149 3.147587 4.694250 2.769946 5.463383 5.541952 4.273370 7.443442 6.804754 6.863825 8.909534 9.778044 9.620093 11.141106 11.003123 11.705958 2.815154 3.733565 4.294738 4.722807 4.498400 2.017738 2.908185 3.546190 3.981487 3.793264 2.723865 0.000000 2.745871 2.885980 2.135213 3.240702 2.154656 4.427885 3.349435 2.867571 5.420961 4.285009 5.441459 3.598388 1.077770 4.229425 4.311282 3.162517 5.868917 5.335820 5.398083 7.222627 8.215897 7.755503 9.494112 9.099418 9.896146 4.112937 3.853070 5.233890 6.335634 5.814683 3.975464 3.958578 5.351981 6.300055 5.933214 5.201730 2.528806 0.000000 4.999211 2.767616 2.657952 2.616270 4.078626 4.930105 4.146671 2.632295 4.638165 5.354945 6.331100 2.169741 3.596118 1.080987 3.409238 3.522379 3.407806 2.137422 3.868654 4.649913 5.044551 5.797214 6.391142 7.001054 7.262102 4.458466 2.208952 3.904250 5.606959 4.635340 5.930556 4.698215 6.175874 7.042690 6.450989 6.815724 5.256293 4.220537 0.000000 4.646763 2.523392 4.642899 5.733439 5.916645 6.142237 4.624823 3.938776 6.557449 7.019079 6.855361 2.143379 4.796780 3.392420 1.083972 6.351183 3.419860 3.857983 2.156057 4.673218 5.817220 5.078776 7.028278 6.429925 7.297499 4.314872 4.428360 6.520592 7.633637 6.173778 7.101674 6.910406 8.044634 7.911702 6.609507 6.879097 5.353998 4.342338 4.300426 0.000000 5.730636 5.351522 3.135568 2.100604 2.155623 5.525755 5.418978 4.488261 5.709191 4.715108 6.977889 5.515014 3.146888 4.950596 6.711434 1.079399 6.944126 5.777698 7.331176 7.998066 8.434512 8.842011 9.586132 9.948060 10.292996 6.377732 4.580374 4.881456 6.287017 6.454606 4.982072 3.654910 5.291600 7.358107 7.691012 7.209499 5.240531 4.175656 4.155598 7.327398 0.000000 7.186362 4.588484 4.919285 4.786063 5.805000 7.322504 6.437684 4.933491 6.916701 7.780521 8.668827 3.380188 5.532820 2.134283 3.857852 5.338840 2.154488 1.084090 3.388599 2.726838 2.793857 3.982778 4.053831 4.949498 4.985156 6.574897 4.534142 6.159846 7.847075 6.747154 8.328875 7.079722 8.585352 9.403113 8.667352 9.149725 7.503078 6.019578 2.430135 4.941654 5.713933 0.000000 6.981824 4.475959 6.247778 7.017758 7.242705 8.217848 6.787434 5.766218 8.351030 9.037788 9.090655 3.387535 6.408977 3.872079 2.134163 7.535051 2.160207 3.388091 1.084106 2.734725 3.992721 2.800611 4.961632 4.063486 4.997160 6.509415 5.963425 8.097834 9.426969 7.906610 9.232917 8.734970 10.043944 10.101429 8.816555 9.231579 7.607779 6.139263 4.952667 2.469371 8.330821 4.295757 0.000000 9.029816 6.273671 7.106523 7.058865 8.137944 9.133993 8.218339 6.832527 8.562916 9.814324 10.341974 4.973477 7.763065 4.049914 4.945228 7.695395 2.722982 2.789802 3.983077 2.157273 1.084388 3.395610 2.145254 3.867155 3.396323 8.103382 6.339949 7.901176 9.453233 8.154719 10.415391 9.209284 10.583081 11.086505 10.138767 10.885872 9.494397 8.124558 4.539753 5.931328 8.052794 2.365915 4.464757 0.000000 8.736364 6.221199 7.440941 7.949931 7.904671 9.954828 8.580956 7.347277 10.045786 10.543954 11.005829 4.982418 7.414843 4.956345 4.050013 8.185993 2.724659 3.978299 2.793517 2.157455 3.395855 1.084376 3.867520 2.145178 3.396404 8.499237 7.500016 9.597452 11.115676 9.730657 10.728276 10.048526 11.554950 11.982007 10.861397 11.144682 9.197499 7.260307 5.920749 4.576877 8.773891 4.456177 2.367855 4.298132 0.000000 11.398039 8.619910 9.437421 9.338101 10.228614 11.592923 10.651071 9.252620 11.010153 12.238229 12.799381 7.273564 9.969210 6.411337 7.015059 9.827271 4.659775 5.061411 5.812673 3.412078 2.147591 3.868165 1.084850 3.394904 2.154292 10.522856 8.794017 10.324312 11.878096 10.589753 12.819043 11.590746 13.006415 13.547557 12.575757 13.327797 11.853530 10.293403 6.913273 7.918816 10.069425 4.562390 5.941534 2.462351 4.952362 0.000000 11.167720 8.581378 9.698313 10.037639 10.056942 12.250476 10.933006 9.640670 12.198524 12.834809 13.339562 7.279539 9.709583 7.022137 6.411956 10.228658 4.660533 5.805403 5.067631 3.411893 3.867769 2.147757 3.394757 1.084835 2.154038 10.827098 9.664792 11.675090 13.238918 11.842751 13.079240 12.274297 13.812750 14.288141 13.160721 13.538559 11.620228 9.633584 7.894066 6.956698 10.669765 5.928893 4.571026 4.951982 2.462272 4.295251 0.000000 12.327462 9.580380 10.547293 10.633397 11.068654 12.969204 11.826867 10.446272 12.625948 13.583287 14.136343 8.204648 10.807849 7.604195 7.601560 10.940852 5.388035 6.227593 6.235405 3.903541 3.402084 3.402419 2.156251 2.156375 1.084525 11.701373 10.213082 11.998378 13.584017 12.224356 14.006120 12.952697 14.461026 14.990308 13.922785 14.510884 12.784383 10.944046 8.303064 8.341128 11.239315 5.981957 5.994719 4.291350 4.291432 2.486120 2.485971 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5373213 0.0899452 0.0865720 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= 1.80D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.21D-07 NBFU= 684 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03838874275 -1091.03838874255 0.000000000201 -1091.03838874 2 1.086277879132e+03 -6.781516665320e+03 2.482620643151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1009.800S Thu Jul 8 16:19:50 2021 GINC-CIBELES17 PAULAPLA 08-Jul-2021 0 Wavefunction bitertanol_RR CONF21 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0383887 RMSD=5.479e-09 Dipole=-0.5197542,-0.6613736,0.9683796 Quadrupole=12.0571008,-11.6552792,-0.4018215,2.2256716,-5.4766474,3.3296707 PG=C01 [X(C20H23N3O2)] 0 -3.7381665795 -0.9640437563 -1.5070174666 0 -1.0747148343 -0.9701441187 -0.6454386367 0 -2.1215348115 1.0774961813 -0.1578088462 0 -2.1066790877 2.0168597027 0.8272471033 0 -2.1895587754 2.9984631637 -1.2040400159 0 -4.5657426139 -0.863278823 0.8375570814 0 -3.3762291862 -1.1149033624 -0.1351084073 0 -2.0650312575 -0.3519745533 0.1560021872 0 -4.0933781327 -1.0037488611 2.2955851105 0 -5.2181031802 0.5177190857 0.6410895628 0 -5.6171173403 -1.9532614895 0.5493556979 0 0.2625590388 -0.7339968467 -0.3974203729 0 -2.1631603563 1.6834871047 -1.3618379668 0 0.7563177437 0.1102569241 0.5969897533 0 1.1475881475 -1.420091189 -1.232694115 0 -2.1559220599 3.1488296258 0.1497744388 0 3.0436085358 -0.4311213529 -0.0696790712 0 2.1358635506 0.2492283193 0.7503534831 0 2.5170906311 -1.2690835951 -1.0677129806 0 4.508777323 -0.2704280399 0.1069253809 0 5.0729647806 -0.1616440737 1.38840326 0 5.3689565491 -0.221729383 -1.0019250113 0 6.4475214577 -0.0062432862 1.554894807 0 6.7439383166 -0.0691932707 -0.8351585857 0 7.2902861049 0.0401795199 0.4439425536 0 -3.0918764583 -2.1651330572 -0.0280166764 0 -1.8159780503 -0.422807989 1.2140512946 0 -3.4601821701 -0.168560044 2.6055639361 0 -4.9595364981 -1.0218278182 2.9631194289 0 -3.5365688885 -1.9344686563 2.4474102354 0 -5.6049737856 0.6541005075 -0.374187889 0 -4.535435883 1.3378187334 0.8659124136 0 -6.074691742 0.6095646557 1.315282144 0 -6.4854467338 -1.8194240523 1.2009353888 0 -5.20909394 -2.9525959753 0.7321749749 0 -5.9625325084 -1.9128664366 -0.4865371408 0 -4.2309665536 -0.1414694035 -1.6193535892 0 -2.156513904 1.138862903 -2.2918532488 0 0.1004238278 0.6753533633 1.2442926378 0 0.7468106253 -2.0766223987 -1.99646025 0 -2.1624025776 4.1086697594 0.6435031651 0 2.5025318871 0.9259122662 1.513834523 0 3.1870185239 -1.82768241 -1.7114903599 0 4.4333749497 -0.2183226146 2.2622504006 0 4.9574296917 -0.2826215776 -2.0033289282 0 6.8612561583 0.0696654927 2.5548752807 0 7.3883666961 -0.0268685426 -1.7068168906 0 8.3603126156 0.160280971 0.5736107282 Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N: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_RR/octanol/CONF21/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bitertanol_RR CONF21 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 2121.6363074163 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 -0.0533457086 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.799345 0.000000 2.932874 2.350839 0.000000 4.122660 3.486538 1.361235 0.000000 4.265143 4.159899 2.188456 2.257552 0.000000 2.488386 3.794466 3.275899 3.787123 4.972667 0.000000 1.426847 2.361855 2.526141 3.513663 4.412549 1.557028 0.000000 2.437139 1.416039 1.464601 2.462454 3.618101 2.641876 1.544683 0.000000 3.819364 4.214627 3.773445 3.902187 5.647088 1.539060 2.536716 3.019407 0.000000 3.000033 4.586563 3.246587 3.458762 4.327895 1.539912 2.580783 3.306590 2.513409 0.000000 2.955956 4.798695 4.680243 5.306813 6.272331 1.541594 2.488557 3.916141 2.504530 2.504670 0.000000 4.158116 1.380427 3.003802 3.831489 4.538147 4.985417 3.668062 2.422786 5.128278 5.716901 6.078946 0.000000 3.084014 2.956298 1.348571 2.215044 1.324673 4.134702 3.287460 2.540979 4.931908 3.834502 5.367348 3.557871 0.000000 5.077535 2.462433 3.128467 3.447449 4.501514 5.415715 4.372062 2.892773 5.257926 5.988462 6.699332 1.394781 3.851676 0.000000 4.914655 2.342211 4.252115 5.162000 5.537237 6.102305 4.665057 3.659272 6.331652 6.912901 7.015783 1.397027 4.539816 2.417189 0.000000 4.707885 4.332126 2.094329 1.320133 1.362555 4.730464 4.444066 3.501989 5.059856 4.067073 6.178258 4.607040 2.105292 4.232501 5.805122 0.000000 6.952871 4.193165 5.381673 5.772569 6.358841 7.675419 6.456482 5.114235 7.540488 8.346339 8.815230 2.816626 5.766427 2.443202 2.434247 6.316591 0.000000 6.408743 3.707144 4.431278 4.596695 5.485182 6.793880 5.747005 4.285116 6.539201 7.359677 8.062262 2.406945 5.000006 1.394984 2.774129 5.214193 1.399761 0.000000 6.278079 3.628877 5.277424 5.980597 6.354769 7.345833 5.968647 4.830570 7.421622 8.120708 8.321559 2.412161 5.541564 2.788214 1.387645 6.545020 1.405515 2.399160 0.000000 8.431963 5.677239 6.771117 7.036676 7.567826 9.123169 7.933791 6.574498 8.906462 9.773367 10.274309 4.301120 7.105618 3.803424 3.796564 7.490753 1.484497 2.512919 2.518711 0.000000 9.309315 6.525653 7.462377 7.523833 8.333744 9.679897 8.638210 7.246104 9.249538 10.340507 10.871603 5.163018 7.958005 4.397011 4.884918 8.046754 2.513346 3.033560 3.713680 1.404396 0.000000 9.151275 6.496777 7.649051 8.015128 8.218372 10.123909 8.833312 7.524755 10.050916 10.739279 11.229359 5.167508 7.777671 4.893177 4.394232 8.325315 2.513995 3.707448 3.038819 1.404218 2.409334 0.000000 10.678995 7.896494 8.805485 8.820247 9.551918 11.069827 10.029522 8.633654 10.613868 11.713086 12.262035 6.526478 9.246965 5.772431 6.152960 9.270819 3.795574 4.393512 4.890923 2.434161 1.393296 2.783355 0.000000 10.541664 7.872677 8.964949 9.243843 9.452722 11.460254 10.198106 8.869065 11.319116 12.067071 12.580234 6.530073 9.093167 6.159127 5.770797 9.514898 3.795970 4.883605 4.400007 2.433919 2.782971 1.393432 2.409187 0.000000 11.244620 8.495925 9.487914 9.610262 10.066516 11.896915 10.744490 9.367959 11.580422 12.519054 13.060857 7.120126 9.763655 6.536136 6.532705 9.948924 4.303510 5.167752 5.175197 2.819016 2.418523 2.418809 1.395214 1.395191 0.000000 2.011902 2.424490 3.387190 4.380771 5.372144 2.148563 1.093301 2.091846 2.784052 3.488014 2.599056 3.665631 4.177735 4.514048 4.469832 5.398687 6.375948 5.810703 5.774460 7.834415 8.525541 8.735617 9.907902 10.088989 10.624286 0.000000 3.375198 2.075271 2.055791 2.487188 4.206165 2.810154 2.175686 1.089272 2.587230 3.575938 4.151237 2.648395 3.345478 2.698449 3.970373 3.742304 5.026292 4.035307 4.969720 6.422731 6.896096 7.521587 8.281010 8.808886 9.150490 2.491254 0.000000 4.198023 4.111205 3.313738 3.125770 5.114450 2.197896 2.900672 2.824967 1.092961 2.724046 3.473546 4.816268 4.566467 4.678780 6.126182 4.328634 7.037411 5.910337 7.101542 8.352119 8.619520 9.537845 9.964579 10.769054 10.967623 3.325312 2.168953 0.000000 4.634351 5.302471 4.711858 4.683414 6.418780 2.167539 3.480595 4.087392 1.093691 2.798014 2.669501 6.216619 5.817534 6.288973 7.420272 5.759301 8.578877 7.540333 8.497570 9.918236 10.191699 11.092317 11.538435 12.341222 12.551186 3.707047 3.646920 1.761810 0.000000 4.076747 4.068951 4.226277 4.503611 6.283418 2.190496 2.714185 3.149645 1.095138 3.479019 2.816318 4.895668 5.430122 5.102336 5.979053 5.746759 7.203786 6.310707 7.031758 8.542511 8.853726 9.702565 10.207678 10.951865 11.186327 2.525608 2.601293 1.774621 1.767401 0.000000 2.717842 4.820269 3.515740 3.941906 4.224897 2.202446 2.855492 3.718129 3.487273 1.095015 2.766119 6.029535 3.725744 6.457939 7.115926 4.288842 8.721720 7.832565 8.375413 10.167310 10.853135 11.026708 12.223750 12.378662 12.935763 3.792568 4.247202 3.762422 3.789848 4.352058 0.000000 3.400736 4.425773 2.634899 2.522192 3.541974 2.201489 2.891652 3.076081 2.778906 1.090479 3.478714 5.376726 3.272621 5.438923 6.656349 3.074850 7.838775 6.760519 7.763567 9.217392 9.738724 10.198921 11.086323 11.493372 11.904185 3.892768 3.258291 2.540027 3.185290 3.769182 1.774607 0.000000 3.987602 5.598185 4.244574 4.238370 5.210382 2.162040 3.515554 4.283207 2.736673 1.093945 2.713687 6.700691 4.860078 6.886795 7.922942 4.812799 9.281409 8.237852 9.111899 10.688514 11.174541 11.705451 12.539635 13.015467 13.405449 4.289590 4.383227 3.017609 2.573010 3.767743 1.754117 1.761135 0.000000 3.951232 5.779826 5.411290 5.833551 6.888439 2.175206 3.456674 4.773402 2.754192 2.716951 1.093830 7.019151 6.125386 7.518748 8.021549 6.673325 9.713122 8.877462 9.300286 11.156577 11.678196 12.162734 13.064248 13.499097 13.921278 3.625763 4.873874 3.721634 2.463707 3.203563 3.061792 3.725985 2.466127 0.000000 3.336458 4.787591 5.154293 5.859139 6.948498 2.188665 2.736547 4.120720 2.736253 3.471522 1.094795 6.011419 5.929238 6.707122 6.827642 6.847514 8.666482 8.012516 8.109731 10.100593 10.674305 11.061640 12.051330 12.395383 12.855905 2.383401 4.259726 3.784063 2.960956 2.603067 3.793286 4.345038 3.711908 1.769998 0.000000 2.624776 4.980435 4.878893 5.660069 6.234685 2.192232 2.729324 4.247323 3.472814 2.780910 1.092711 6.336359 5.304257 7.100001 7.166128 6.365213 9.136734 8.472814 8.523862 10.615938 11.329801 11.468575 12.720538 12.844262 13.428231 2.917969 4.722943 4.343438 3.701362 3.807074 2.594184 3.799037 3.101901 1.769106 1.770301 0.000000 0.965453 3.405457 2.841072 3.893178 3.768157 2.582536 1.970059 2.808465 4.011135 2.553149 3.147587 4.694250 2.769946 5.463383 5.541952 4.273370 7.443442 6.804754 6.863825 8.909534 9.778044 9.620093 11.141106 11.003123 11.705958 2.815154 3.733565 4.294738 4.722807 4.498400 2.017738 2.908185 3.546190 3.981487 3.793264 2.723865 0.000000 2.745871 2.885980 2.135213 3.240702 2.154656 4.427885 3.349435 2.867571 5.420961 4.285009 5.441459 3.598388 1.077770 4.229425 4.311282 3.162517 5.868917 5.335820 5.398083 7.222627 8.215897 7.755503 9.494112 9.099418 9.896146 4.112937 3.853070 5.233890 6.335634 5.814683 3.975464 3.958578 5.351981 6.300055 5.933214 5.201730 2.528806 0.000000 4.999211 2.767616 2.657952 2.616270 4.078626 4.930105 4.146671 2.632295 4.638165 5.354945 6.331100 2.169741 3.596118 1.080987 3.409238 3.522379 3.407806 2.137422 3.868654 4.649913 5.044551 5.797214 6.391142 7.001054 7.262102 4.458466 2.208952 3.904250 5.606959 4.635340 5.930556 4.698215 6.175874 7.042690 6.450989 6.815724 5.256293 4.220537 0.000000 4.646763 2.523392 4.642899 5.733439 5.916645 6.142237 4.624823 3.938776 6.557449 7.019079 6.855361 2.143379 4.796780 3.392420 1.083972 6.351183 3.419860 3.857983 2.156057 4.673218 5.817220 5.078776 7.028278 6.429925 7.297499 4.314872 4.428360 6.520592 7.633637 6.173778 7.101674 6.910406 8.044634 7.911702 6.609507 6.879097 5.353998 4.342338 4.300426 0.000000 5.730636 5.351522 3.135568 2.100604 2.155623 5.525755 5.418978 4.488261 5.709191 4.715108 6.977889 5.515014 3.146888 4.950596 6.711434 1.079399 6.944126 5.777698 7.331176 7.998066 8.434512 8.842011 9.586132 9.948060 10.292996 6.377732 4.580374 4.881456 6.287017 6.454606 4.982072 3.654910 5.291600 7.358107 7.691012 7.209499 5.240531 4.175656 4.155598 7.327398 0.000000 7.186362 4.588484 4.919285 4.786063 5.805000 7.322504 6.437684 4.933491 6.916701 7.780521 8.668827 3.380188 5.532820 2.134283 3.857852 5.338840 2.154488 1.084090 3.388599 2.726838 2.793857 3.982778 4.053831 4.949498 4.985156 6.574897 4.534142 6.159846 7.847075 6.747154 8.328875 7.079722 8.585352 9.403113 8.667352 9.149725 7.503078 6.019578 2.430135 4.941654 5.713933 0.000000 6.981824 4.475959 6.247778 7.017758 7.242705 8.217848 6.787434 5.766218 8.351030 9.037788 9.090655 3.387535 6.408977 3.872079 2.134163 7.535051 2.160207 3.388091 1.084106 2.734725 3.992721 2.800611 4.961632 4.063486 4.997160 6.509415 5.963425 8.097834 9.426969 7.906610 9.232917 8.734970 10.043944 10.101429 8.816555 9.231579 7.607779 6.139263 4.952667 2.469371 8.330821 4.295757 0.000000 9.029816 6.273671 7.106523 7.058865 8.137944 9.133993 8.218339 6.832527 8.562916 9.814324 10.341974 4.973477 7.763065 4.049914 4.945228 7.695395 2.722982 2.789802 3.983077 2.157273 1.084388 3.395610 2.145254 3.867155 3.396323 8.103382 6.339949 7.901176 9.453233 8.154719 10.415391 9.209284 10.583081 11.086505 10.138767 10.885872 9.494397 8.124558 4.539753 5.931328 8.052794 2.365915 4.464757 0.000000 8.736364 6.221199 7.440941 7.949931 7.904671 9.954828 8.580956 7.347277 10.045786 10.543954 11.005829 4.982418 7.414843 4.956345 4.050013 8.185993 2.724659 3.978299 2.793517 2.157455 3.395855 1.084376 3.867520 2.145178 3.396404 8.499237 7.500016 9.597452 11.115676 9.730657 10.728276 10.048526 11.554950 11.982007 10.861397 11.144682 9.197499 7.260307 5.920749 4.576877 8.773891 4.456177 2.367855 4.298132 0.000000 11.398039 8.619910 9.437421 9.338101 10.228614 11.592923 10.651071 9.252620 11.010153 12.238229 12.799381 7.273564 9.969210 6.411337 7.015059 9.827271 4.659775 5.061411 5.812673 3.412078 2.147591 3.868165 1.084850 3.394904 2.154292 10.522856 8.794017 10.324312 11.878096 10.589753 12.819043 11.590746 13.006415 13.547557 12.575757 13.327797 11.853530 10.293403 6.913273 7.918816 10.069425 4.562390 5.941534 2.462351 4.952362 0.000000 11.167720 8.581378 9.698313 10.037639 10.056942 12.250476 10.933006 9.640670 12.198524 12.834809 13.339562 7.279539 9.709583 7.022137 6.411956 10.228658 4.660533 5.805403 5.067631 3.411893 3.867769 2.147757 3.394757 1.084835 2.154038 10.827098 9.664792 11.675090 13.238918 11.842751 13.079240 12.274297 13.812750 14.288141 13.160721 13.538559 11.620228 9.633584 7.894066 6.956698 10.669765 5.928893 4.571026 4.951982 2.462272 4.295251 0.000000 12.327462 9.580380 10.547293 10.633397 11.068654 12.969204 11.826867 10.446272 12.625948 13.583287 14.136343 8.204648 10.807849 7.604195 7.601560 10.940852 5.388035 6.227593 6.235405 3.903541 3.402084 3.402419 2.156251 2.156375 1.084525 11.701373 10.213082 11.998378 13.584017 12.224356 14.006120 12.952697 14.461026 14.990308 13.922785 14.510884 12.784383 10.944046 8.303064 8.341128 11.239315 5.981957 5.994719 4.291350 4.291432 2.486120 2.485971 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5373213 0.0899452 0.0865720 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= 1.80D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.21D-07 NBFU= 684 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03838874275 -1091.03838874266 0.000000000090 -1091.03838874 2 1.086277879132e+03 -6.781516665320e+03 2.482620643151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5761 270.94 0.7505 0.000 90 91 0.69862 -1090.87021991 2 Singlet-A 4.6946 264.10 0.0183 0.000 88 91 0.22937 89 91 0.11456 90 92 0.62770 90 93 -0.15569 3 Singlet-A 4.8350 256.43 0.0084 0.000 88 91 0.13637 89 91 -0.30807 90 93 0.34681 90 94 0.49629 4 Singlet-A 4.9832 248.80 0.0013 0.000 90 92 0.18233 90 93 0.55727 90 94 -0.37027 5 Singlet-A 5.4576 227.18 0.0527 0.000 87 93 0.12107 87 94 0.18184 89 91 0.53156 90 93 0.16029 90 94 0.24942 90 95 -0.18807 90 96 0.12793 6 Singlet-A 5.5539 223.24 0.0056 0.000 88 91 0.23685 89 91 0.16701 90 95 0.52072 90 96 -0.31642 7 Singlet-A 5.6586 219.11 0.1017 0.000 87 92 0.20527 88 91 0.55251 90 92 -0.17781 90 94 -0.18534 90 95 -0.21706 8 Singlet-A 5.6979 217.60 0.0109 0.000 87 91 0.51372 90 96 0.10530 90 97 0.43889 9 Singlet-A 5.8163 213.17 0.0101 0.000 89 92 0.50248 89 93 -0.11641 89 94 0.10200 90 95 -0.21327 90 96 -0.36677 10 Singlet-A 5.8251 212.85 0.0061 0.000 89 92 0.40618 89 94 0.13538 90 95 0.25105 90 96 0.44886 90 97 -0.11744 90 99 0.10362 PT35491.300S Thu Jul 8 16:56:56 2021 GINC-CIBELES17 PAULAPLA 08-Jul-2021 0 Electronic spectrum bitertanol_RR CONF21 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0383887 RMSD=5.475e-09 PG=C01 [X(C20H23N3O2)] 0 -3.7381665795 -0.9640437563 -1.5070174666 0 -1.0747148343 -0.9701441187 -0.6454386367 0 -2.1215348115 1.0774961813 -0.1578088462 0 -2.1066790877 2.0168597027 0.8272471033 0 -2.1895587754 2.9984631637 -1.2040400159 0 -4.5657426139 -0.863278823 0.8375570814 0 -3.3762291862 -1.1149033624 -0.1351084073 0 -2.0650312575 -0.3519745533 0.1560021872 0 -4.0933781327 -1.0037488611 2.2955851105 0 -5.2181031802 0.5177190857 0.6410895628 0 -5.6171173403 -1.9532614895 0.5493556979 0 0.2625590388 -0.7339968467 -0.3974203729 0 -2.1631603563 1.6834871047 -1.3618379668 0 0.7563177437 0.1102569241 0.5969897533 0 1.1475881475 -1.420091189 -1.232694115 0 -2.1559220599 3.1488296258 0.1497744388 0 3.0436085358 -0.4311213529 -0.0696790712 0 2.1358635506 0.2492283193 0.7503534831 0 2.5170906311 -1.2690835951 -1.0677129806 0 4.508777323 -0.2704280399 0.1069253809 0 5.0729647806 -0.1616440737 1.38840326 0 5.3689565491 -0.221729383 -1.0019250113 0 6.4475214577 -0.0062432862 1.554894807 0 6.7439383166 -0.0691932707 -0.8351585857 0 7.2902861049 0.0401795199 0.4439425536 0 -3.0918764583 -2.1651330572 -0.0280166764 0 -1.8159780503 -0.422807989 1.2140512946 0 -3.4601821701 -0.168560044 2.6055639361 0 -4.9595364981 -1.0218278182 2.9631194289 0 -3.5365688885 -1.9344686563 2.4474102354 0 -5.6049737856 0.6541005075 -0.374187889 0 -4.535435883 1.3378187334 0.8659124136 0 -6.074691742 0.6095646557 1.315282144 0 -6.4854467338 -1.8194240523 1.2009353888 0 -5.20909394 -2.9525959753 0.7321749749 0 -5.9625325084 -1.9128664366 -0.4865371408 0 -4.2309665536 -0.1414694035 -1.6193535892 0 -2.156513904 1.138862903 -2.2918532488 0 0.1004238278 0.6753533633 1.2442926378 0 0.7468106253 -2.0766223987 -1.99646025 0 -2.1624025776 4.1086697594 0.6435031651 0 2.5025318871 0.9259122662 1.513834523 0 3.1870185239 -1.82768241 -1.7114903599 0 4.4333749497 -0.2183226146 2.2622504006 0 4.9574296917 -0.2826215776 -2.0033289282 0 6.8612561583 0.0696654927 2.5548752807 0 7.3883666961 -0.0268685426 -1.7068168906 0 8.3603126156 0.160280971 0.5736107282 Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N: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_RR/octanol/CONF21/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bitertanol_RR CONF21 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 2121.6363074163 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 -0.0533457086 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.799345 0.000000 2.932874 2.350839 0.000000 4.122660 3.486538 1.361235 0.000000 4.265143 4.159899 2.188456 2.257552 0.000000 2.488386 3.794466 3.275899 3.787123 4.972667 0.000000 1.426847 2.361855 2.526141 3.513663 4.412549 1.557028 0.000000 2.437139 1.416039 1.464601 2.462454 3.618101 2.641876 1.544683 0.000000 3.819364 4.214627 3.773445 3.902187 5.647088 1.539060 2.536716 3.019407 0.000000 3.000033 4.586563 3.246587 3.458762 4.327895 1.539912 2.580783 3.306590 2.513409 0.000000 2.955956 4.798695 4.680243 5.306813 6.272331 1.541594 2.488557 3.916141 2.504530 2.504670 0.000000 4.158116 1.380427 3.003802 3.831489 4.538147 4.985417 3.668062 2.422786 5.128278 5.716901 6.078946 0.000000 3.084014 2.956298 1.348571 2.215044 1.324673 4.134702 3.287460 2.540979 4.931908 3.834502 5.367348 3.557871 0.000000 5.077535 2.462433 3.128467 3.447449 4.501514 5.415715 4.372062 2.892773 5.257926 5.988462 6.699332 1.394781 3.851676 0.000000 4.914655 2.342211 4.252115 5.162000 5.537237 6.102305 4.665057 3.659272 6.331652 6.912901 7.015783 1.397027 4.539816 2.417189 0.000000 4.707885 4.332126 2.094329 1.320133 1.362555 4.730464 4.444066 3.501989 5.059856 4.067073 6.178258 4.607040 2.105292 4.232501 5.805122 0.000000 6.952871 4.193165 5.381673 5.772569 6.358841 7.675419 6.456482 5.114235 7.540488 8.346339 8.815230 2.816626 5.766427 2.443202 2.434247 6.316591 0.000000 6.408743 3.707144 4.431278 4.596695 5.485182 6.793880 5.747005 4.285116 6.539201 7.359677 8.062262 2.406945 5.000006 1.394984 2.774129 5.214193 1.399761 0.000000 6.278079 3.628877 5.277424 5.980597 6.354769 7.345833 5.968647 4.830570 7.421622 8.120708 8.321559 2.412161 5.541564 2.788214 1.387645 6.545020 1.405515 2.399160 0.000000 8.431963 5.677239 6.771117 7.036676 7.567826 9.123169 7.933791 6.574498 8.906462 9.773367 10.274309 4.301120 7.105618 3.803424 3.796564 7.490753 1.484497 2.512919 2.518711 0.000000 9.309315 6.525653 7.462377 7.523833 8.333744 9.679897 8.638210 7.246104 9.249538 10.340507 10.871603 5.163018 7.958005 4.397011 4.884918 8.046754 2.513346 3.033560 3.713680 1.404396 0.000000 9.151275 6.496777 7.649051 8.015128 8.218372 10.123909 8.833312 7.524755 10.050916 10.739279 11.229359 5.167508 7.777671 4.893177 4.394232 8.325315 2.513995 3.707448 3.038819 1.404218 2.409334 0.000000 10.678995 7.896494 8.805485 8.820247 9.551918 11.069827 10.029522 8.633654 10.613868 11.713086 12.262035 6.526478 9.246965 5.772431 6.152960 9.270819 3.795574 4.393512 4.890923 2.434161 1.393296 2.783355 0.000000 10.541664 7.872677 8.964949 9.243843 9.452722 11.460254 10.198106 8.869065 11.319116 12.067071 12.580234 6.530073 9.093167 6.159127 5.770797 9.514898 3.795970 4.883605 4.400007 2.433919 2.782971 1.393432 2.409187 0.000000 11.244620 8.495925 9.487914 9.610262 10.066516 11.896915 10.744490 9.367959 11.580422 12.519054 13.060857 7.120126 9.763655 6.536136 6.532705 9.948924 4.303510 5.167752 5.175197 2.819016 2.418523 2.418809 1.395214 1.395191 0.000000 2.011902 2.424490 3.387190 4.380771 5.372144 2.148563 1.093301 2.091846 2.784052 3.488014 2.599056 3.665631 4.177735 4.514048 4.469832 5.398687 6.375948 5.810703 5.774460 7.834415 8.525541 8.735617 9.907902 10.088989 10.624286 0.000000 3.375198 2.075271 2.055791 2.487188 4.206165 2.810154 2.175686 1.089272 2.587230 3.575938 4.151237 2.648395 3.345478 2.698449 3.970373 3.742304 5.026292 4.035307 4.969720 6.422731 6.896096 7.521587 8.281010 8.808886 9.150490 2.491254 0.000000 4.198023 4.111205 3.313738 3.125770 5.114450 2.197896 2.900672 2.824967 1.092961 2.724046 3.473546 4.816268 4.566467 4.678780 6.126182 4.328634 7.037411 5.910337 7.101542 8.352119 8.619520 9.537845 9.964579 10.769054 10.967623 3.325312 2.168953 0.000000 4.634351 5.302471 4.711858 4.683414 6.418780 2.167539 3.480595 4.087392 1.093691 2.798014 2.669501 6.216619 5.817534 6.288973 7.420272 5.759301 8.578877 7.540333 8.497570 9.918236 10.191699 11.092317 11.538435 12.341222 12.551186 3.707047 3.646920 1.761810 0.000000 4.076747 4.068951 4.226277 4.503611 6.283418 2.190496 2.714185 3.149645 1.095138 3.479019 2.816318 4.895668 5.430122 5.102336 5.979053 5.746759 7.203786 6.310707 7.031758 8.542511 8.853726 9.702565 10.207678 10.951865 11.186327 2.525608 2.601293 1.774621 1.767401 0.000000 2.717842 4.820269 3.515740 3.941906 4.224897 2.202446 2.855492 3.718129 3.487273 1.095015 2.766119 6.029535 3.725744 6.457939 7.115926 4.288842 8.721720 7.832565 8.375413 10.167310 10.853135 11.026708 12.223750 12.378662 12.935763 3.792568 4.247202 3.762422 3.789848 4.352058 0.000000 3.400736 4.425773 2.634899 2.522192 3.541974 2.201489 2.891652 3.076081 2.778906 1.090479 3.478714 5.376726 3.272621 5.438923 6.656349 3.074850 7.838775 6.760519 7.763567 9.217392 9.738724 10.198921 11.086323 11.493372 11.904185 3.892768 3.258291 2.540027 3.185290 3.769182 1.774607 0.000000 3.987602 5.598185 4.244574 4.238370 5.210382 2.162040 3.515554 4.283207 2.736673 1.093945 2.713687 6.700691 4.860078 6.886795 7.922942 4.812799 9.281409 8.237852 9.111899 10.688514 11.174541 11.705451 12.539635 13.015467 13.405449 4.289590 4.383227 3.017609 2.573010 3.767743 1.754117 1.761135 0.000000 3.951232 5.779826 5.411290 5.833551 6.888439 2.175206 3.456674 4.773402 2.754192 2.716951 1.093830 7.019151 6.125386 7.518748 8.021549 6.673325 9.713122 8.877462 9.300286 11.156577 11.678196 12.162734 13.064248 13.499097 13.921278 3.625763 4.873874 3.721634 2.463707 3.203563 3.061792 3.725985 2.466127 0.000000 3.336458 4.787591 5.154293 5.859139 6.948498 2.188665 2.736547 4.120720 2.736253 3.471522 1.094795 6.011419 5.929238 6.707122 6.827642 6.847514 8.666482 8.012516 8.109731 10.100593 10.674305 11.061640 12.051330 12.395383 12.855905 2.383401 4.259726 3.784063 2.960956 2.603067 3.793286 4.345038 3.711908 1.769998 0.000000 2.624776 4.980435 4.878893 5.660069 6.234685 2.192232 2.729324 4.247323 3.472814 2.780910 1.092711 6.336359 5.304257 7.100001 7.166128 6.365213 9.136734 8.472814 8.523862 10.615938 11.329801 11.468575 12.720538 12.844262 13.428231 2.917969 4.722943 4.343438 3.701362 3.807074 2.594184 3.799037 3.101901 1.769106 1.770301 0.000000 0.965453 3.405457 2.841072 3.893178 3.768157 2.582536 1.970059 2.808465 4.011135 2.553149 3.147587 4.694250 2.769946 5.463383 5.541952 4.273370 7.443442 6.804754 6.863825 8.909534 9.778044 9.620093 11.141106 11.003123 11.705958 2.815154 3.733565 4.294738 4.722807 4.498400 2.017738 2.908185 3.546190 3.981487 3.793264 2.723865 0.000000 2.745871 2.885980 2.135213 3.240702 2.154656 4.427885 3.349435 2.867571 5.420961 4.285009 5.441459 3.598388 1.077770 4.229425 4.311282 3.162517 5.868917 5.335820 5.398083 7.222627 8.215897 7.755503 9.494112 9.099418 9.896146 4.112937 3.853070 5.233890 6.335634 5.814683 3.975464 3.958578 5.351981 6.300055 5.933214 5.201730 2.528806 0.000000 4.999211 2.767616 2.657952 2.616270 4.078626 4.930105 4.146671 2.632295 4.638165 5.354945 6.331100 2.169741 3.596118 1.080987 3.409238 3.522379 3.407806 2.137422 3.868654 4.649913 5.044551 5.797214 6.391142 7.001054 7.262102 4.458466 2.208952 3.904250 5.606959 4.635340 5.930556 4.698215 6.175874 7.042690 6.450989 6.815724 5.256293 4.220537 0.000000 4.646763 2.523392 4.642899 5.733439 5.916645 6.142237 4.624823 3.938776 6.557449 7.019079 6.855361 2.143379 4.796780 3.392420 1.083972 6.351183 3.419860 3.857983 2.156057 4.673218 5.817220 5.078776 7.028278 6.429925 7.297499 4.314872 4.428360 6.520592 7.633637 6.173778 7.101674 6.910406 8.044634 7.911702 6.609507 6.879097 5.353998 4.342338 4.300426 0.000000 5.730636 5.351522 3.135568 2.100604 2.155623 5.525755 5.418978 4.488261 5.709191 4.715108 6.977889 5.515014 3.146888 4.950596 6.711434 1.079399 6.944126 5.777698 7.331176 7.998066 8.434512 8.842011 9.586132 9.948060 10.292996 6.377732 4.580374 4.881456 6.287017 6.454606 4.982072 3.654910 5.291600 7.358107 7.691012 7.209499 5.240531 4.175656 4.155598 7.327398 0.000000 7.186362 4.588484 4.919285 4.786063 5.805000 7.322504 6.437684 4.933491 6.916701 7.780521 8.668827 3.380188 5.532820 2.134283 3.857852 5.338840 2.154488 1.084090 3.388599 2.726838 2.793857 3.982778 4.053831 4.949498 4.985156 6.574897 4.534142 6.159846 7.847075 6.747154 8.328875 7.079722 8.585352 9.403113 8.667352 9.149725 7.503078 6.019578 2.430135 4.941654 5.713933 0.000000 6.981824 4.475959 6.247778 7.017758 7.242705 8.217848 6.787434 5.766218 8.351030 9.037788 9.090655 3.387535 6.408977 3.872079 2.134163 7.535051 2.160207 3.388091 1.084106 2.734725 3.992721 2.800611 4.961632 4.063486 4.997160 6.509415 5.963425 8.097834 9.426969 7.906610 9.232917 8.734970 10.043944 10.101429 8.816555 9.231579 7.607779 6.139263 4.952667 2.469371 8.330821 4.295757 0.000000 9.029816 6.273671 7.106523 7.058865 8.137944 9.133993 8.218339 6.832527 8.562916 9.814324 10.341974 4.973477 7.763065 4.049914 4.945228 7.695395 2.722982 2.789802 3.983077 2.157273 1.084388 3.395610 2.145254 3.867155 3.396323 8.103382 6.339949 7.901176 9.453233 8.154719 10.415391 9.209284 10.583081 11.086505 10.138767 10.885872 9.494397 8.124558 4.539753 5.931328 8.052794 2.365915 4.464757 0.000000 8.736364 6.221199 7.440941 7.949931 7.904671 9.954828 8.580956 7.347277 10.045786 10.543954 11.005829 4.982418 7.414843 4.956345 4.050013 8.185993 2.724659 3.978299 2.793517 2.157455 3.395855 1.084376 3.867520 2.145178 3.396404 8.499237 7.500016 9.597452 11.115676 9.730657 10.728276 10.048526 11.554950 11.982007 10.861397 11.144682 9.197499 7.260307 5.920749 4.576877 8.773891 4.456177 2.367855 4.298132 0.000000 11.398039 8.619910 9.437421 9.338101 10.228614 11.592923 10.651071 9.252620 11.010153 12.238229 12.799381 7.273564 9.969210 6.411337 7.015059 9.827271 4.659775 5.061411 5.812673 3.412078 2.147591 3.868165 1.084850 3.394904 2.154292 10.522856 8.794017 10.324312 11.878096 10.589753 12.819043 11.590746 13.006415 13.547557 12.575757 13.327797 11.853530 10.293403 6.913273 7.918816 10.069425 4.562390 5.941534 2.462351 4.952362 0.000000 11.167720 8.581378 9.698313 10.037639 10.056942 12.250476 10.933006 9.640670 12.198524 12.834809 13.339562 7.279539 9.709583 7.022137 6.411956 10.228658 4.660533 5.805403 5.067631 3.411893 3.867769 2.147757 3.394757 1.084835 2.154038 10.827098 9.664792 11.675090 13.238918 11.842751 13.079240 12.274297 13.812750 14.288141 13.160721 13.538559 11.620228 9.633584 7.894066 6.956698 10.669765 5.928893 4.571026 4.951982 2.462272 4.295251 0.000000 12.327462 9.580380 10.547293 10.633397 11.068654 12.969204 11.826867 10.446272 12.625948 13.583287 14.136343 8.204648 10.807849 7.604195 7.601560 10.940852 5.388035 6.227593 6.235405 3.903541 3.402084 3.402419 2.156251 2.156375 1.084525 11.701373 10.213082 11.998378 13.584017 12.224356 14.006120 12.952697 14.461026 14.990308 13.922785 14.510884 12.784383 10.944046 8.303064 8.341128 11.239315 5.981957 5.994719 4.291350 4.291432 2.486120 2.485971 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5373213 0.0899452 0.0865720 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= 1.40D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 9.14D-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 -1091.04496255071 -1091.11163594872 -0.066673398008 -1091.11166653587 -0.000030587147 -1091.11191822130 -0.000251685432 -1091.11194731195 -0.000029090651 -1091.11195230625 -0.000004994298 -1091.11195256692 -0.000000260665 -1091.11195260912 -0.000000042207 -1091.11195261127 -0.000000002143 -1091.11195261115 0.000000000117 -1091.11195261134 -0.000000000188 -1091.11195261 11 1.085933115075e+03 -6.781588190990e+03 2.482963369010e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827573168 LenY= 2825797612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT25464.200S Thu Jul 8 17:23:31 2021 GINC-CIBELES17 PAULAPLA 08-Jul-2021 0 Single Point bitertanol_RR CONF21 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1119526 RMSD=6.958e-09 Dipole=-0.5422697,-0.6879848,0.9079285 Quadrupole=11.4997111,-11.2583316,-0.2413794,2.3331334,-5.1614103,3.3081402 PG=C01 [X(C20H23N3O2)] 0 -3.7381665795 -0.9640437563 -1.5070174666 0 -1.0747148343 -0.9701441187 -0.6454386367 0 -2.1215348115 1.0774961813 -0.1578088462 0 -2.1066790877 2.0168597027 0.8272471033 0 -2.1895587754 2.9984631637 -1.2040400159 0 -4.5657426139 -0.863278823 0.8375570814 0 -3.3762291862 -1.1149033624 -0.1351084073 0 -2.0650312575 -0.3519745533 0.1560021872 0 -4.0933781327 -1.0037488611 2.2955851105 0 -5.2181031802 0.5177190857 0.6410895628 0 -5.6171173403 -1.9532614895 0.5493556979 0 0.2625590388 -0.7339968467 -0.3974203729 0 -2.1631603563 1.6834871047 -1.3618379668 0 0.7563177437 0.1102569241 0.5969897533 0 1.1475881475 -1.420091189 -1.232694115 0 -2.1559220599 3.1488296258 0.1497744388 0 3.0436085358 -0.4311213529 -0.0696790712 0 2.1358635506 0.2492283193 0.7503534831 0 2.5170906311 -1.2690835951 -1.0677129806 0 4.508777323 -0.2704280399 0.1069253809 0 5.0729647806 -0.1616440737 1.38840326 0 5.3689565491 -0.221729383 -1.0019250113 0 6.4475214577 -0.0062432862 1.554894807 0 6.7439383166 -0.0691932707 -0.8351585857 0 7.2902861049 0.0401795199 0.4439425536 0 -3.0918764583 -2.1651330572 -0.0280166764 0 -1.8159780503 -0.422807989 1.2140512946 0 -3.4601821701 -0.168560044 2.6055639361 0 -4.9595364981 -1.0218278182 2.9631194289 0 -3.5365688885 -1.9344686563 2.4474102354 0 -5.6049737856 0.6541005075 -0.374187889 0 -4.535435883 1.3378187334 0.8659124136 0 -6.074691742 0.6095646557 1.315282144 0 -6.4854467338 -1.8194240523 1.2009353888 0 -5.20909394 -2.9525959753 0.7321749749 0 -5.9625325084 -1.9128664366 -0.4865371408 0 -4.2309665536 -0.1414694035 -1.6193535892 0 -2.156513904 1.138862903 -2.2918532488 0 0.1004238278 0.6753533633 1.2442926378 0 0.7468106253 -2.0766223987 -1.99646025 0 -2.1624025776 4.1086697594 0.6435031651 0 2.5025318871 0.9259122662 1.513834523 0 3.1870185239 -1.82768241 -1.7114903599 0 4.4333749497 -0.2183226146 2.2622504006 0 4.9574296917 -0.2826215776 -2.0033289282 0 6.8612561583 0.0696654927 2.5548752807 0 7.3883666961 -0.0268685426 -1.7068168906 0 8.3603126156 0.160280971 0.5736107282